diff --git a/data/processed/combined_bioassay_data.tsv b/data/processed/combined_bioassay_data.tsv new file mode 100644 index 0000000..b6e39ae --- /dev/null +++ b/data/processed/combined_bioassay_data.tsv @@ -0,0 +1,74203 @@ +compound_inchikey compound_smiles compound_source gram-positive gram-negative fungi acid-fast chemical_class compound_superclass compound_pathway best_class +OOYGSFOGFJDDHP-KMCOLRRFSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 5.0 5.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +XIPHLJFTBFXVBS-UHFFFAOYSA-N C=C(C(=O)c1ccc(F)cc1)c1ccc(Cl)cc1Cl chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OEFUWWDPRNNMRS-WDPNLORNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cccn4C)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LBRXTHSVIORIGU-OLROFJLRSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cnc5ccccc5c4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PHYLUFIYANLQSE-UHFFFAOYSA-N CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCOC(CF)C5)c1c4n23 chembl_34 7.5 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ASCNAPZUDFABKD-UHFFFAOYSA-N CC(=O)NCc1ccc2c(c1)-c1nc(N=C(N)N)sc1CCO2 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +AWRQUFBDDGNQLH-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCc3ccccc3)n2)c1 chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QJXLXWMKDGAMCE-UHFFFAOYSA-N COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +DYRWTUITSIYILW-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 chembl_34, spark 6.0 7.5 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YTURORCTXHHHCR-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 chembl_34 7.0 7.0 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +OCWHBDMTSZBIIF-UHFFFAOYSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 6.5 6.0 6.0 [] [] ['Alkaloids'] gram-positive +TZQHXNUCZFFYTO-XGLRNOBXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cccnc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AIKFLQKGTOLXBT-PRQUHKFRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HALMKFSVQSXASP-AVABRDLNSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NC2CCN(Cc4ccccc4)CC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OGYGAFAKWJMVLR-KFEBHBKMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCN2CCOCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JPKWWIBQFGIJSX-WAMUADQUSA-N CCNCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MAVIDMIMQVTJOW-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nccs4)c3c2F)C1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +SJLUISIQUMIWGM-UHFFFAOYSA-N C=C(C(=O)c1ccc(-c2ccccc2)cc1)n1cncn1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HWCHHYSIVLBULK-UHFFFAOYSA-N C=C(C)C(=O)c1ccco1 chembl_34 5.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +ZVRYZEXHWLNWSN-UHFFFAOYSA-N C=C(Cn1ccccc1=O)C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NPQFMMSIUZORLG-GJZHXCCNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccccc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KMCYFEUDHOBBCR-DIXCZMCDSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cccs4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +NYRVQOBROOLENQ-SGRJACMKSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HSMSIDCARTZSGS-SBGHSVMRSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N(C)CCN(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +KQIVJGCEOGMWMI-DDXRARNKSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4ccc(-c5ccccc5)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KRNBQPLZRDWJOU-UHFFFAOYSA-N CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCN1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +ZEYLGJDBRLOIDR-UHFFFAOYSA-N Cc1c(N2CCSCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +OKHZPIKNMQQNGK-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc2c(s1)CCOc1ccc(CNC(C)=O)cc1-2 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ILBBQDQPZLDEBO-UHFFFAOYSA-N CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.5 7.0 7.0 [] [] ['Alkaloids'] gram-negative +IQUZMJQNGTWIKG-UHFFFAOYSA-N NCC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 9.0 7.0 [] [] ['Alkaloids'] gram-positive +VHRCWTZRAJTDML-UHFFFAOYSA-N NCC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2N)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ZURLLGTYXODNBE-UHFFFAOYSA-N CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)C1 chembl_34 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RZZKOYSNEUOTGK-UHFFFAOYSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)C)CC1 chembl_34 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RCSADXOFWUXBCJ-KFIDPOFCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3ncncc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OCMAUAUZRWZQCV-UHFFFAOYSA-N Cc1ccc(Nc2nc(O)c3c[nH]nc3n2)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FOERNUXLFALRDN-UHFFFAOYSA-N Cc1cc(C)c(CN2CCNCC2)c(C)c1 chembl_34 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JJGDTQXMNCNHNY-AUPUHSLKSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5scnc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(O)C1C chembl_34 7.0 5.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CUINIIKRIXDXMI-VYWDJUPVSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(c7ccc(Cl)cc7)CC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 5.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XEWYGWIYNKULLM-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1c(O)nc2ccccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +BKMWKOFGBWEZSP-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1ncc2ccccc2c1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RPTNNMGTZBVSGS-UHFFFAOYSA-N Cc1c(N2CCc3ccccc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.5 6.5 [] [] ['Alkaloids'] gram-positive +AGOYDEPGAOXOCK-KCBOHYOISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, coadd_03_01-02-2020, spark 6.5 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UPACBMYYSUAUHE-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCN(C)C)n2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +RILZGKZVARWTMN-UHFFFAOYSA-N CC(C)NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SOZLABVDYGGOQU-UHFFFAOYSA-N CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QKDHBVNJCZBTMR-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 chembl_34, spark 6.5 6.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZJMPXMSYPYIIPQ-UHFFFAOYSA-N NCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +MUKSDTOOLRNSIO-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +GAOYISSYUROUIU-UGWDLRSTSA-N C=CCO[C@]1(C)C[C@@H](C)C2=NCCN3C(=O)O[C@](C)([C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]3[C@H]2C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PENDGIOBPJLVBT-AMXFZXBBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC=Cc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DDORDAZAAKTMRR-KFEBHBKMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCN2CCCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XSKIODCMLUEESZ-QSXAKMGWSA-N CN(C)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IQQROUJOPXHGHJ-UHFFFAOYSA-N C=C(C(=O)c1cccs1)n1cncn1 chembl_34 6.0 [] [] [] fungi +OFYMZHUZACBQDI-UHFFFAOYSA-N Cc1c(N2CC=CCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QIZSQOWGMDWKLH-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BZTJALXOPOIEMV-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc2c(s1)CCOc1ccc(CNC(C)=O)cc1-2 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WDBGUJBLPRXPIX-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +QTCXQSRJJUQKPC-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +AOXRLVMOENHRNV-UHFFFAOYSA-N CCOc1c(N2CCCC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +MGYYHHOQTOSXRZ-UHFFFAOYSA-N CNCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +RARXRSZKESZTEH-UHFFFAOYSA-N CCOc1c(N2CCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OLUJOVJKIYSLOA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)cc21 chembl_34 6.0 6.5 5.0 [] [] ['Alkaloids'] gram-negative +ZBESXLZWXUKHBG-PRQUHKFRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QJEHBLPWELCVOG-LAYXZJLLSA-N CCNc1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N1)O4 chembl_34 7.0 5.0 5.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XPYFMRJMSWBCNG-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4C)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZVXNVOJHWNJWRY-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1Cl)n1ccccc1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LZQRRXSIZZAMCJ-WEDQHGDLSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCNCC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 5.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +IOODRVDPGMGPAX-NTHGIHPUSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N[C@@H](CCCCN)C(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ZOWYDCBPCPMUEE-XCULBTSASA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccco4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +DZQSVXYTJAMMHW-VRWHLRHGSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(Cl)c(Cl)c4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JKTNYCALHJYJKD-JBDOFWSRSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(C#N)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.0 gram-negative +NYFYHXIUSGTTHI-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CCN(Cc5ccc(F)cc5)CC4)cc3nc21 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +XITMABSZYZIVCB-UHFFFAOYSA-N CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCS1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CJUOVSIYAKUZJX-UHFFFAOYSA-N Cc1c(N2CC(C)OC(C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids', 'Polyketides'] gram-positive +TXJIOKSSHCOKKH-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 6.0 7.25 7.0 [] [] ['Alkaloids'] gram-negative +PLANNMJDYUWXND-UHFFFAOYSA-N NCC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CAIHPVIDWFBJGC-UHFFFAOYSA-N COc1c(N2CCCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +CTXPWRRGJDHGNC-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.0 7.0 7.0 [] [] ['Alkaloids'] gram-negative +VJYQAJRYRDRRCI-UHFFFAOYSA-N CCNCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +YPCBNUUBTDBGTD-JQHBCCKJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IPWCXJQBBNKUKI-FWYGZVHJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCCCc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UBILLLZOVKRVKA-OFLXLXAFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NKIZHGATEPHZEU-INBJFCNXSA-N C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN(C)C)C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HYWQXBIECMUMGJ-ZGQIBBEESA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCCCCCN(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QKKMTGKDSLRELK-XPNRJXTOSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCN2CCCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MMNBYRRJZDAXMY-WHIITSQDSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCN(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RWCVGFNGZLANNF-HBDARHIPSA-N CCCCN(CCCC)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RTEPZKUBORTQHC-YYMLIVBDSA-N CNCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJSCGSRINVOPKW-UHFFFAOYSA-N Cc1cn(C2C=CC(COC(=O)CNC(=O)c3ccncn3)O2)c(=O)[nH]c1=O chembl_34 3.5 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MYSWGUAQZAJSOK-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34, spark 6.0 6.5 5.0 6.5 [] [] ['Alkaloids'] gram-negative +FXQNQEKWVGWJLT-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)C1 chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VCRNAYLEZMGAHK-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1cncn1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KFPRQADUFQGBRO-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)N1C(=O)C=NC(=O)C1C chembl_34 5.0 [] [] [] fungi +SYULNVQABCAECY-UHFFFAOYSA-N C=C(C(=O)c1cccs1)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GLLHSMZIRVAOFX-UHFFFAOYSA-N COc1ccc(C(=O)C(CO)n2cnnc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VNFPBHJOKIVQEB-UHFFFAOYSA-N Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 chembl_34, coadd_03_01-02-2020, spark 3.0 3.0 6.25 5.0 [] [] ['Alkaloids'] fungi +TXIOVTPLHCUNBI-BVCKUBCTSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NC2CC2)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +KPUOAIYELLZYBC-CRACOHHDSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCC(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +PIHUJEDEFLYGGP-OVKFHSAPSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4ccccn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +RGULNXLQXAJKOP-IMYSOWAISA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc5ccccc5n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FJOOXEVIFLMMTR-UHFFFAOYSA-N CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCOC(CO)C5)c1c4n23 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SCTCRZQETAVKDR-UHFFFAOYSA-N COc1c(N2CCC(C)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +UHBXZNXCIZHGFF-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +ABBXHMQLJHQMAL-UHFFFAOYSA-N COc1c(N2CCC(CN)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OGHXQDIBWDSMKI-AIODKQKWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3cccnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FILPLMRNGCCANH-LHTKLLHRSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 9.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +SUFIXUDUKRJOBH-YWISCLGMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XBJBPGROQZJDOJ-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +RIEVEPATIOSOBL-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C)c3c2F)C1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RRYBSPLWNMYZKQ-OALUTQOASA-N CN(C(=O)[C@@H](N)CCc1ccccc1)[C@@H](CCCN)CSc1nc2ccccc2s1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DQWMKQKYYZLXPA-OSPYXSAVSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cnc5ccccc5c4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +QPOXKSONYXRGGQ-QVRUEWPKSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCN(CC)CC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +AQGWCGQTYUQYLH-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CC(C)O1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBANIYKPNRKAQE-UHFFFAOYSA-N Cc1c(N2CC(C)NC(C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +RFNMXZDOANUDEC-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +UWKZRDHAKLMDEI-UHFFFAOYSA-N CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PDLYJBPWYAMEFJ-UHFFFAOYSA-N COc1c(N2CC(C)NC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +ANWORFUZTMTZBY-UHFFFAOYSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)C1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QJUDJDZTLHAGPS-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)CCN1 chembl_34 6.0 6.0 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +LYBYJUJYYFYAPS-LTGZKZEYSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6c(C)cc(C)cc6C)CC5)c(O)c4c3C2=O)NC(=O)C(C)CCCC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KVZUWEFUEGGULL-QUYYDGADSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCN(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UUQVVLNFMIMGDF-QSXAKMGWSA-N CNCCCN(C)C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IVBHGBMCVLDMKU-GXNBUGAJSA-N CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O chembl_34, spark 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IXBKQZLIDMCOFP-HQWZRJKXSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cccc(O)n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KNXSJJIJHUVFFQ-PUILMPPKSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccccc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FHFYDNQZQSQIAI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 chembl_34, spark 6.0 6.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KGHFRVZGMZYRAN-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(NC4CCCCC4)cc3nc21 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +QODLQMRVDCCJTB-LLVKDONJSA-N COC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 chembl_34 8.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JGYWLMXNYDUIDE-UHFFFAOYSA-N Cc1c(N2CCOCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PKQJVEBRHDXGOQ-UHFFFAOYSA-N Cc1c(N2CCC(C)CC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +AQIXAKUUQRKLND-UHFFFAOYSA-N CN/C(=N\CCSCc1nc[nH]c1C)NC#N chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +QNQIHJWHXWKOKQ-UHFFFAOYSA-N CC(=O)NCc1ccc2c(c1)-c1nc(N=C(N)N)sc1CO2 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +APQLQFSGNATQJD-UHFFFAOYSA-N NCC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +DUTJAPNHSQZTCR-UHFFFAOYSA-N Nc1c(F)c(N2CCC(N)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +NTUQTDFENLBAGC-QPHKLNJQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WRDLRCHZROEHJX-OQRWGPCTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cccc3cccnc23)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NCBMFJNHLOXYEF-PXUBFJSYSA-N COC1/C=C/OC2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c3C2=O)C(=O)C(N2CCN(Cc3c(C)cc(C)cc3C)CC2)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HDYBACURBVWJCL-ZPZUFIFPSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NC2CN4CCC2CC4)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UGLZZOXWENLISP-XPNRJXTOSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCN2CCOCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JCNKYWSKIBJYHN-UHFFFAOYSA-N C=C(C(C)=O)n1cncn1 chembl_34 5.0 [] [] [] fungi +CMSDDLIVPCFSFM-UHFFFAOYSA-N C=C(C(=O)c1ccc(C(=O)OC)cc1)n1ccccc1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IYUJAGJPERAULH-UHFFFAOYSA-N C=C(C(=O)C(C)(C)C)n1ccccc1=O chembl_34 4.5 [] [] ['Alkaloids'] fungi +YAYMHSVCYOOJNL-UHFFFAOYSA-N C=C(Cn1ccccc1=O)C(=O)c1ccc(Cl)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FKIYJUANPDPZBI-UHFFFAOYSA-N C=C(C(=O)c1ccc(C#N)cc1)n1cncn1 chembl_34 5.0 fungi +DBCSSFDLVVABDD-JOLZJBBJSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCCCCCC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +LDVNUFXCJHIWQH-FZGCZDRISA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YADKLKDCPTZSMP-GJZHXCCNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccccn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LIZQQWSXCCUHBC-AEFBHLTRSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cncc(Cl)c4Cl)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ULGZDMOVFRHVEP-RWJQBGPGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, coadd_03_01-02-2020, spark 6.5 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ICIKBTZKMTWFKJ-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +LEZKBUPOVDJOKP-UHFFFAOYSA-N COc1c(N2CCC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.5 7.0 [] [] ['Alkaloids'] gram-positive +DWUDIDPUESEORN-UHFFFAOYSA-N COc1c(N2CCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BAVGQUDCYHKVFA-UHFFFAOYSA-N COc1c(N2CCC(C)(CN)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +ICKOYARURFGSGZ-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)CC(C)N1 chembl_34 6.0 6.0 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +XCNQAVKDYDUMRV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CNC)C3)cc21 chembl_34 6.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MVHBZMCIPWILSK-UHFFFAOYSA-N Cc1ccc(Nc2nc(O)c3c[nH]nc3n2)cc1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VMQCODAOPNFYIB-LDQFVOCBSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OCQDSLFNABHCGA-VMVYYESLSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZJUDTCGIHLJJFG-VFIHPRCOSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NCCCN1CCOCC1)NC3=O chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ATAINLWHKSEFLW-XERHJMGFSA-N CC(=O)NC1C(O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCN(C)C)c2cc(O)cc(O)c2-c2cc3ccc2O)OC(CO)C(O)C1O chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LVXHKENZKOBHKM-IDXJUNBJSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(Cc7ccccc7)CC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 4.5 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HTUGCSJZMDOLQP-UHFFFAOYSA-N NCC1CCC(N)C(OC2C(N)CC(N)C(OC3CC(N)C(O)C(CO)O3)C2O)O1 chembl_34 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +DYDCUQKUCUHJBH-UWTATZPHSA-N N[C@@H]1CONC1=O chembl_34, spark 4.0 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +OSIKWOZVGVIBBT-UHFFFAOYSA-N C=C(Cn1c(=O)ccc2ccccc21)C(=O)c1ccc(Cl)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MQTOSJVFKKJCRP-BICOPXKESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, coadd_03_01-02-2020, spark 6.0 5.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WIOCREDFGGUDJG-WDPNLORNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccccn4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AQGRUBIRIQMMNP-UHFFFAOYSA-N Cc1c(N2CCN(C)CC2)c(N)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JWJOCEWZTWHRTC-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCc3c[nH]cn3)n2)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +AZURXMGITRDFMD-UHFFFAOYSA-N NCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +LHFGKSNSZPZEPC-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +SPFYMRJSYKOXGV-UHFFFAOYSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, coadd_03_01-02-2020, spark 6.5 7.0 7.0 [] [] ['Alkaloids'] gram-negative +TZCNWEUYHMWYJG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)c(OC)c21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LAEYUXILJWUAIH-TZJUITQHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CTGGXBJQYLMNMO-YAOVPXTRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN(C)C)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZZUNUVBTJDPEEV-AIODKQKWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3ncccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BHYRGODCLWGHQG-LCBDOTBSSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN6CCCCC6C5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YTFLEBJQRSWDNB-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCCC4)c3c2F)C1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RGGXVDKXZOPPIV-UHFFFAOYSA-N C=C(C(=O)C(C)(C)C)n1cncn1 chembl_34 5.0 [] [] [] fungi +XMGUPWMIYBAPSK-UHFFFAOYSA-N C=C(C(=O)c1ccc(-c2ccccc2)cc1)n1cnc2ccccc2c1=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YVWIOHQJEWKRGE-UHFFFAOYSA-N COCC(C(=O)c1ccc(OC)cc1)n1cnnc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +LEZWWPYKPKIXLL-UHFFFAOYSA-N Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GIERPVCNLXPHJY-WGGPADHHSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +DURNFDOFDCPVIH-WQAOQUAYSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +APEREMKJOVIBSP-UHFFFAOYSA-N CNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DHDRJOSKPRDNFK-UHFFFAOYSA-N Cc1c(N2CCCCCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +FTPXHDDFPJVUFY-UHFFFAOYSA-N Cc1c(N2CCC(C)CC2)c(N(C)C)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VUMRNUPUQAZDBX-UHFFFAOYSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PJDBOWKFHAMMHJ-UHFFFAOYSA-N CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 chembl_34 6.0 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VDVCEGADBLZSHB-UHFFFAOYSA-N CCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 7.0 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +RBNHSEVESCMHCQ-UHFFFAOYSA-N COc1c(N2CCC(N)CC2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CTWGYQIEMLEBCD-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC(C)N1 chembl_34 6.0 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BGAFNOWEEIIXLD-UHFFFAOYSA-N CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)cc21 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ITOFRIWHUYCDAO-UHFFFAOYSA-N CCNCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KHIALBOJQFWJGG-UYXCBVSASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ncccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HJYYPODYNSCCOU-ODRIEIDWSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 4.5 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WNUQLNWLQPKEMC-AVMXTLQJSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(Cc6c(C)cc(C)cc6C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KENWGUUEDKQWPN-IFMBJELPSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(C)CC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 5.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +VODRDAGLGSTHFW-WWHQAXRASA-N CCCCN(CCCC)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YNVSHOFVXXPQQR-WHIITSQDSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N2CCN(C)CC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LCJFFXOVFIRAQO-YOKSVXOCSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NCCN1CCCC1)NC3=O chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QREJWGATSUCBEL-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1cc(C(=O)OC)ccc1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IPBKSFACAOIGOI-UHFFFAOYSA-N C=C(Cc1ccccc1)C(=O)c1ccsc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +QAORMUHKVFMXKK-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3c2F)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WTQHFOVGYYYXQG-GOTSBHOMSA-N CN(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](CCCN)C(=O)Nc1ccc2ccccc2c1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RLXXLILWQLUAGA-LXWWIIENSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCCCCCCCC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +QOTRTJORAKXSEY-MCRCOHPBSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCN(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YDUVVUICOZBJQW-CEGFYYGJSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCCCCCN(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +QBMYPTSFMQMBRI-XNQSOJIHSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +IEUBRFDPIGLXGX-IMYSOWAISA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccnc5ccccc45)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LZDVVCPPOVNEIX-UHFFFAOYSA-N Cc1c(N2CCN(C)CC2)c(N)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c12 chembl_34 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZFRPQUPVOPOMKG-UHFFFAOYSA-N Cc1c(N2CCCCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 8.0 7.0 [] [] ['Alkaloids'] gram-positive +HBTSFURZDFCIEK-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCOCc3ccccc3)n2)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +OWEQWFYVHJAGCR-UHFFFAOYSA-N CCOc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CDBTXDZHVNGLCU-QJYLWYMDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PZJHTCZWXAYESQ-XBCZJMNZSA-N COC1/C=C/OC2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c3C2=O)C(=O)C(N2CCN(Cc3c(C)cc(C)cc3C)CC2)=C(C4=O)N(C(=O)C(C)(C)C)C(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +STGZSXIGIOLORG-HPGNBKOPSA-N CCOC(=O)CNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XQOGSSKVSSYRDS-IMBASUHMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCC(=O)O)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WTMGVQYTZHNZBM-WAMUADQUSA-N CN(C)CCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PUMPMYCQCDXGOU-VFIHPRCOSA-N CCN(CC)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ROJWINKWLNHFIN-ZGKBIIAISA-N COc1ccc(N2CCN(c3nc4c(s3)c3c(O)c5c(O)c(C)c6c(c54)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N3)O6)CC2)cc1 chembl_34 7.0 5.0 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +AZFBLLCNOQPJGJ-NEDZDATGSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 5.0 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JVALCGLBCXZWRW-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1cc(C)ccc1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RUSPVOAVHGLPFR-MRXNPFEDSA-N CC(C)(C)c1ccc2ncc(NC(=O)CNC(=O)[C@H](N)CCCN)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NRPKURNSADTHLJ-UHFFFAOYSA-N CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 5.0 5.0 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +VDKVNUDRTOHBRT-UNEBURTFSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccnc5ccccc45)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HAXVBVDETFUQGV-LNQHITRNSA-L C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.[Ca+2] chembl_34 3.0 gram-positive +FCOWJRSGLIANNU-UHFFFAOYSA-N CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +OJQGPCXLDVRTFU-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCO)n2)c1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QOWSHGZRBCDUJL-UHFFFAOYSA-N CCOc1c(N2CCCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +GMCYYXZTVSSTQW-UHFFFAOYSA-N Nc1c(F)c(N2CCC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +QBMVTZCXJYYYOM-HKBSRLQHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cccc3ccccc23)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LSWQSGGGZBUJOV-QRFXEOMOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3ccccc3n2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MBNYAXKOMHNVSW-JRCTUHHHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3cccnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HGTPLXYRBDXXQG-OVVYXUJZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc(Cl)cc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MNRCIGKUBLLYDW-DWJSTEOCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCc2ccnc3ccccc23)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CJJRXZGFMZQOFX-UHFFFAOYSA-N Cc1ccc(Nc2nc(O)c3c[nH]nc3n2)cc1I chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WDZCUPBHRAEYDL-WJHDNLSNSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 5.0 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GKKSICLIPCYEME-QUYYDGADSA-N CCNCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UCWRJCUCYZETBM-YOKSVXOCSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NCCN1CCOCC1)NC3=O chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TXGRBDNZHDMARO-QSXAKMGWSA-N CN(C)CCN(C)C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DKVBOUDTNWVDEP-NJCHZNEYSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 7.0 4.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QQVNVTUTURPJSE-DMVUOKKOSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NOCJXYPHIIZEHN-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 chembl_34, spark 6.25 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NXKSNNDXSDMNBI-UHFFFAOYSA-N C=C(C(=O)c1ccccc1OC)n1ccccc1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CWSXHXAYTMWYFM-UHFFFAOYSA-N C=C(C(=O)c1ccccc1)n1cc(Cl)ccc1=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JGBMIKLXPQQNHQ-CRACOHHDSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCCC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YJBULWYQCOLMBK-TUJWLOJGSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cnccn4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AWTZXUCGYJTVOF-UHFFFAOYSA-N CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCOCC5)c1c4n23 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +QODLQMRVDCCJTB-NSHDSACASA-N COC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RFOLYWFGLXRHPC-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCc2ccccc2C1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PMFKJVDGMKVQDN-UHFFFAOYSA-N CN1CCN(c2c(N)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +YCGOWGAAIASIBF-UHFFFAOYSA-N Cc1c(N2CCCC(CO)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LLVLMYRWABCVEU-UHFFFAOYSA-N Cc1c(N2CCc3ccccc3C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CJUOVSIYAKUZJX-PHIMTYICSA-N Cc1c(N2C[C@@H](C)O[C@@H](C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +BEDVYILHUSADHA-UHFFFAOYSA-N CCOc1c(N2CCC(C)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +DGBVNFMNBNAVDR-UHFFFAOYSA-N CCNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AAMFCDRGHVWGAW-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 6.0 [] [] ['Alkaloids'] gram-negative +KFBDAMQESLTGCT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)C3)c(F)c21 chembl_34 7.0 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RLQCIVRPDFCIGN-UHFFFAOYSA-N CC1(CN)CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +VDHJSMFPBKKBDJ-MZTAFQAPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC2CC2c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JXCXOWJDFSXNQD-LDHOEMRISA-N C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CHOVQMPUMHBDJO-UHFFFAOYSA-N Cc1ccc(Nc2nc(O)c3c[nH]nc3n2)cc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +STOQMNFRUWIKFA-SGJSDHECSA-N CCCCCCCCCCCCN1CCN(c2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N3)O5)CC1 chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KYTKIPKUIQLNPY-FAPUBSDMSA-N CNCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CZBVGBARICQBER-OZTRAYFMSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NC(CCC(=O)O)C(=O)O)NC3=O chembl_34 7.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CTZHLXZHHFHTTC-GWMHOWJGSA-N CCN(CC)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AVKUERGKIZMTKX-NJBDSQKTSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 6.0 5.0 6.0 3.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] fungi +ZNORLGJDLFICNZ-UHFFFAOYSA-N C=C(C(=O)c1ccc(OC)cc1)n1cncn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UXFNKWSPVJQBPA-UHFFFAOYSA-N C=C(Cn1cnc2ccccc2c1=O)C(=O)c1ccc(Cl)cc1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BYBLEWFAAKGYCD-UHFFFAOYSA-N Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 5.0 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +ANGHHOVCBYHBSW-QVRUEWPKSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCCCCC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +KUUYNXTXXCJXDR-KHUFAZAESA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCN(CC)CC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +LSQZJLSUYDQPKJ-NJBDSQKTSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 6.0 5.0 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] fungi +AFFLTLMYNTVPHJ-UHFFFAOYSA-N CC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QYZDULWYQIGONQ-UHFFFAOYSA-N COCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QTMADRQVOXAJAJ-UHFFFAOYSA-N CN(C)CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +VGZMCLVFNZOQGR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +WAURJWYCDMBMKO-XNLIYWISSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCc2ccncc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FAKXCTFKRNMXRV-QPHKLNJQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(OC)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DUBPSDDHOCLAGR-KFEBHBKMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCc2ccccn2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UBBDXHTZYRFAQU-HINUWNJQSA-N CCN1CCCC1CNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JFFJIAZEFCOBMB-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccccc4)c3c2F)C1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SQNUFQCXVFGZAP-JLCFLTIHSA-N C=C(C[C@@H](N)C(=O)O)C[C@@H](N)C(=O)O.C=C(C[C@H](N)C(=O)O)C[C@H](N)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SSTCVWYHONZIIR-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(CO)n1cnc2ccccc2c1=O chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YYHGQTIOEPWXMK-UHFFFAOYSA-N C=C(C(=O)c1ccc(F)cc1)n1cncn1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HXJDREQOPNYYLA-KHUFAZAESA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCCCC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +OERHZWDWJGLIPH-TUJWLOJGSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccoc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VDMNJFCVHVBDHL-OVKFHSAPSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4cccnc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SGSFRDWSXXVGAB-UHFFFAOYSA-N CN(C)CC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JGLSNQKWEPGLMY-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCCC1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ODBJCGLYBOPJQL-UHFFFAOYSA-N CCOc1c(N2CCC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +XUBOMFCQGDBHNK-UHFFFAOYSA-N COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, coadd_03_01-02-2020, spark 6.5 7.0 6.0 6.0 [] [] ['Alkaloids'] gram-negative +JEMLZSNXUMMPHZ-ONLVEXIXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccnc3ccccc23)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BBNQHOMJRFAQBN-AEZIOYLSSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QGKYVWKAWQPFMF-BZSQBVBFSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +PHLGUCCLNJQUIJ-FAPUBSDMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DDMSTRISGJPODO-UHFFFAOYSA-N C=C(C(=O)c1ccco1)n1cncn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +TWIZMHPAYRYPKE-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1cnc2ccccc2c1=O chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AUXFQZLLLHCCEE-UHFFFAOYSA-N C=C(Cn1ccccc1=O)C(=O)c1ccc(OC)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +APKFDSVGJQXUKY-INPOYWNPSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 5.0 4.5 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +NKDLGKXSGSZLKG-KFAPTCKFSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JHXZFXLEIURCCI-UHFFFAOYSA-M C[N+](C)(C)CCO.Cn1cc(C(=O)[O-])c(=O)c2cc3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)cc3nc21 chembl_34 6.0 gram-positive +ANXQOGFYSDINSY-UHFFFAOYSA-N CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCOC(CCl)C5)c1c4n23 chembl_34 7.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QODLQMRVDCCJTB-UHFFFAOYSA-N COCC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PJOOZALYLNTBAW-UHFFFAOYSA-N Cc1c(N2CCCCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +MVAZNHPQBCOKJN-UHFFFAOYSA-N Cc1c(N2CCCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CUHXFMKDXWFYGI-UHFFFAOYSA-N CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC(C)(C)N1 chembl_34 5.0 6.5 [] [] ['Alkaloids'] gram-negative +HNILUBWECDHYCN-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCNC(=O)c3ccccc3)n2)c1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +BMKTUTGMPIGMRD-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)Nc3ccccc3)n2)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +JHRUFMBEQNMWRD-UHFFFAOYSA-N NCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 9.0 8.0 [] [] ['Alkaloids'] gram-positive +HYDKYKGEEAKPSQ-UHFFFAOYSA-N CCOc1c(N2CCCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +WXIRGZXYHGQYSS-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)C)CCN1 chembl_34 6.0 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BOPMLFWOGKLFMW-UHFFFAOYSA-N CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 7.0 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IIGLRDXPHGSLIV-UHFFFAOYSA-N NCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +DIGKCFLODOVQHU-AMXFZXBBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OYMSIWUCWSDJGA-FVSFSHBZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HMKMZLGZMYVJAJ-ONLVEXIXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(N)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LBBIBULJYRFHCZ-VMVYYESLSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N2CCSCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UOCSWTOYJXSZJC-LDQFVOCBSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HUWOWGWHYAPUOU-WWTDJYEASA-N CCCCC/C=C/CCC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NC(CCC(=O)O)C(=O)O)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IPQMSQPETCRJAK-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4(C)CC4)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KAMOAYYBFYSCEU-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1cc(Cl)ccc1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NFLAHPLKDSNZFQ-MZKCSLBKSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(Cl)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +TWZOTKDYRJQDLD-UHFFFAOYSA-N Cc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 7.25 [] [] ['Alkaloids'] gram-negative +ZFZWDSSPFYATLM-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCOc3ccccc3)n2)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +INOHNPKORNRTTI-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OCC)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +MVMJXZUHWQXVSN-UHFFFAOYSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)CC1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WUWFMDMBOJLQIV-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34, spark 6.75 7.0 [] [] ['Alkaloids'] gram-negative +JKJCIZRGISBRCE-WLUIYZHOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccsc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JQXXHWHPUNPDRT-WLSIYKJHSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34, spark 7.5 5.5 6.0 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XWGHWNJLDWWQIX-YOKSVXOCSA-N NCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JSVZCUBPIWIFEO-VFIHPRCOSA-N CN(C)CCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SZIBGMJBUXMXQS-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1c(=O)ccc2ccccc21 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MJBINLJCPDEIIC-AUTSJRRASA-L CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.C[C@]1(Cn2ccnn2)C(C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+].[Na+] chembl_34 6.0 5.0 gram-positive +UGPVYMQSDLGZRA-MCRCOHPBSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NYRWZRIVFVWNTD-SGRJACMKSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +FZCVDCQXRWQNJJ-DDTVGAPESA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cccc(OC)c4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JNVRIQHUWBKOQP-OVKFHSAPSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccoc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ORLMNQBXVSEZET-XLTIUPLHSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4cccnc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +BYIYKPWMLJVZSD-UNEBURTFSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc5ccccc5n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LTFKKKOPSOXOQC-UHFFFAOYSA-N Cc1c(N2CCN(C)CC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 7.5 [] [] ['Alkaloids'] gram-negative +WPYJCRVFWVIFFP-UHFFFAOYSA-N Cc1c(N2CCNC(C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KQMZSYUPWDSEHN-UHFFFAOYSA-N COc1ccc(-n2cc(C(=O)O)c(=O)c3cc(N)c(N4CCN(C)CC4)c(C)c32)cc1 chembl_34 4.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ASTAFNLUJGJJRD-UHFFFAOYSA-N CC(N)C1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 9.0 7.5 [] [] ['Alkaloids'] gram-positive +CROIXSFFCYDQAT-UHFFFAOYSA-N CCOc1c(N2CCC(C)(CN)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +XUBKCCSAVNRWOX-NEDZDATGSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(CC(C)C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +PYJOPXQIJALQJM-VMVYYESLSA-N CNCCN(C)C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CSAAOMBCPFCSFJ-UHFFFAOYSA-N Cc1cn(C2C=CC(COC(=O)CNNC(=O)c3ccncc3)O2)c(=O)[nH]c1=O chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OGJPXUAPXNRGGI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34, coadd_03_01-02-2020, spark 6.0 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DYJAOVPMMTZXCS-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SJXUIXZVMPSQON-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1Cl)n1cccn1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LTHSSAXQYWUZSB-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl chembl_34 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +TZDGDIOSNUETMK-UHFFFAOYSA-N C=C(Cn1cccn1)C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HOERJSIXOYZELP-KHUFAZAESA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCCN(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +GQESQQZTLGMPLR-JOLZJBBJSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCCCCN(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SGYXTQUDDBTUGB-WDPNLORNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cccnc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ZHVNQCZBAZDCQP-GJZHXCCNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cccnc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +URJSPSRMSASQSN-UHFFFAOYSA-N Cc1c(N2CCCC(C)(C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NSJJLSZVDLRPMW-UHFFFAOYSA-N Cc1c(N2CCc3ccccc3C2)c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 4.0 gram-positive +IYJGHLBTVPXDFD-UHFFFAOYSA-N COc1c(N2CCCC(CN)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +VWUYHEKVBSQYAB-UHFFFAOYSA-N CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 6.0 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BAYYCLWCHFVRLV-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 chembl_34 7.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JBTJLDFJMKVFFK-COPNAKDMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCCCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZSRPKIHKMFZAQM-AJXDOIHUSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(Cc6cccc7ccccc67)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OBMUWIVXCOCCGE-IDXJUNBJSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5[nH]c(N6CCN(Cc7ccccc7)CC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UDCFRJRFSMHPDT-WWSIGSNUSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(CCO)CC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 8.0 5.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KTBIPCCGXFYNAC-QUYYDGADSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N2CCN(C)CC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BUUSEDMVZAMIDX-VMVYYESLSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCN(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GGMWYDMTSFPFJC-QPQVCHPCSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCCCN(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YMDXZJFXQJVXBF-STHAYSLISA-N C[C@@H]1O[C@@H]1P(=O)(O)O chembl_34, spark 5.5 4.5 [] [] [] gram-positive +IETCNTNANDJBTD-TUJWLOJGSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccc[nH]4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KQHZSYVEOSFGSJ-KPPVGCFLSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cc5ccccc5[nH]4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +DAPJVZWSMQHUIR-OSPYXSAVSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccc5ccccc5n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ONEKTTMOORPBGY-UHFFFAOYSA-N CSCc1cccc(N2CCN(c3cc4nc5c(cc4cc3F)c(=O)c(C(=O)O)cn5C)CC2)c1 chembl_34 2.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RPSVWKJHEGBRIY-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCc3ccccc3)n2)c1 chembl_34 8.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +RRGOWYKIBMTSOP-UHFFFAOYSA-N CCNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34, spark 7.0 7.25 6.0 [] [] ['Alkaloids'] gram-negative +AIWSQUJKUKZFDQ-UHFFFAOYSA-N CC1(CN)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 7.0 [] [] ['Alkaloids'] gram-positive +QVHGVNXWZURUQJ-UHFFFAOYSA-N CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.0 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VSAZGBCJBSQFJJ-KFIDPOFCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccncc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MLISGPSYXORFLN-IEOJAWRJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RXWVNATYOGXSLV-ZQLKXNGJSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6ccc(C(C)(C)C)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +LQDBCHUYOMRABM-RDNUFGCOSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCNCC5C(=O)O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +DRNXYRHPKQFJPH-ULYJASGMSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6c(C)cc(C)cc6C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(OC(C)=O)C(C)C(OC(C)=O)C(C)C(OC(C)=O)C1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YQTIOGQXMFALFO-WAMUADQUSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)N1CCOCC1)NC3=O chembl_34 7.0 4.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JTWVXZJAEALVIG-CBNWHDCGSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCCCC6)nc5c4c3C2=O)N(C)C(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 4.5 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QTYCOBPHZQCRJA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)OCC4C=CC(n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +LSMAOAXPPAMNHA-UHFFFAOYSA-N C=C(Cn1cncn1)C(=O)c1ccc(OC)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OMVUGOJTCBVFFP-DIXCZMCDSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccco4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YSMNXAPVJGXSQO-OLROFJLRSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccc5ccccc5n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UCMPHQKNCVCAMS-UHFFFAOYSA-N Cc1c(N2CCC3CCCCC3C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +QGPKADBNRMWEQR-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34, spark 6.5 6.5 6.0 [] [] ['Alkaloids'] gram-positive +XJCSNIFKGXSDGN-UHFFFAOYSA-N COc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +IREVOVMSSRKOJM-UHFFFAOYSA-N CNC(C)C1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +SBIKTJABDSWYPC-JRGRACCQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RQMUXJUBZYVKJT-UJEHQETKSA-N C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DAMCHDMAYLXCTG-UHFFFAOYSA-N Oc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2nncc1-2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WXXGPWAISUPNIO-ODORBUKDSA-N CCOC(=O)N1CCN(c2nc3c(s2)c2c(O)c4c(O)c(C)c5c(c43)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N2)O5)CC1 chembl_34 7.0 5.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UBWXJPMLKQFUJX-QUYYDGADSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N(C)CCN(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UIYBLNBICBEMNV-BYXJITOHSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N2CCSCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CDJRVWAZRJNPST-KQNCCRQTSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NCCCCCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O)NC3=O chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RPANQTVCNVUOSR-WQWYPDANSA-N COC(=O)CNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OSLLGDAEMXQONG-IDXJUNBJSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(C(=O)OCc7ccccc7)CC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 5.5 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XHJMRSGFFAWHKF-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(OC)c3c2F)C1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GUTIIQCJYCJEHT-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)C)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XHRBNXOROUSHMG-UHFFFAOYSA-N C=C(C(=O)c1ccc(C)cc1)n1cncn1 chembl_34 6.0 [] [] [] fungi +CSEDGWVKRDWZEH-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1ccccc1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KBLNPQMMYCILNR-UHFFFAOYSA-N C=C(C(=O)c1ccc(-c2ccccc2)cc1)n1ccccc1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IZUVKOFTWPUPCG-UHFFFAOYSA-N C=C(CN(C)C)C(=O)c1ccc(Cl)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JTHKRBMFBIZTAE-KPPVGCFLSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4c[nH]c5ccccc45)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OSKSJYUMJOIURF-VQLFBUFWSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HZMUVEAEMLGPJH-SWBBBNKGSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccccc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +QGWBFIMQZGZPCV-CUGGYXNFSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccccc4OC)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VYOQILHKYNKXRG-JBDOFWSRSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4cccc(OC)c4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +MRLBHFVQGRTBHZ-UHFFFAOYSA-N Cc1c(N2CCCC(C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +UXTPYLYRTGWDBJ-UHFFFAOYSA-N COc1c(N2CC(C)NC(C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PZXGPIODQUWHNC-UHFFFAOYSA-N CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MPFNSDAEDQRENN-UHFFFAOYSA-N CCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PXZDLINBBKAIPK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)cc21 chembl_34 6.0 7.0 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UHGXDLJQSZOLBC-QRFXEOMOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cncc3ccccc23)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QOUMTYQPKUYBSJ-NBQPNFJYSA-N C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SDUIWYWJZJRELU-AGYICVMVSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HFFXREQFJJLFHE-IYJOIJIYSA-N CCC1CCC2CN(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N4)O6)CCN2C1 chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KEIFOFKDTCKFHE-ULYJASGMSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6c(C)cc(C)cc6C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C2OC(C)(C)OC(C2C)C(C)C(OC(C)=O)C1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UWVNQCNRRDMBAH-QUYYDGADSA-N CNCCCN(C)C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AKCRQHHEXQWBSL-WAMUADQUSA-N CNCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZABIFTYUMVUCLY-STPWOSLMSA-N CN(C)CCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GOCTWRMOVZIYDG-UIGQSFKNSA-N CCCCN(CCCC)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YLPGSDGANUTLGR-GOAZIXPYSA-N CC(=O)NC1C(O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCN2CCCC2)c2cc(O)cc(O)c2-c2cc3ccc2O)OC(CO)C(O)C1O chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XHOSYVGVHNEHGK-UHFFFAOYSA-N C=C(CC(N)C(=O)O)CC(N)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZTHYODDOHIVTJV-UHFFFAOYSA-N CCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34, spark 3.0 3.5 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +UYXLZDILMDVFJS-CEGFYYGJSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCCCCCCC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SHZMEMIHNVQVDB-KIFSZDOYSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HWQIVLWTPFCSHO-CRACOHHDSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCCN(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +GSDSWSVVBLHKDQ-UHFFFAOYSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, coadd_03_01-02-2020, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BWVODYBOIDRDQS-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 7.5 [] [] ['Alkaloids'] gram-negative +OZYVILCTAJIEEN-UHFFFAOYSA-N Cc1c(N2CCC(O)CC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PZDNEHQFKBCQRT-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCC#N)n2)c1 chembl_34 5.0 gram-negative +POZMDDPVIFURQS-FOUJHMSUSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6ccc(Cl)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 9.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +PNYQXXYFCJRBIU-UANYDHAJSA-N NCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RUXPNBWPIRDVTH-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 chembl_34, spark 6.0 7.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YLRBFOMSYKGBRT-UHFFFAOYSA-N C=C(Cn1cncn1)C(=O)c1ccsc1 chembl_34 5.0 [] [] [] fungi +PFEHQAAFGGBOEP-LHHJGKSTSA-N CC/C=C(\C(=O)c1ccc(Cl)cc1)n1ccccc1=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RPWFJAMTCNSJKK-UHFFFAOYSA-N CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 5.0 5.0 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +PHCDMEKABPMYPJ-FPBUFIONSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4cccnc4Cl)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +INOWWPDVRHOBSU-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCc3ccccn3)n2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +UBOWFNLNGQTYJB-UHFFFAOYSA-N CC(N)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +GZBLJWROJIKOSA-UHFFFAOYSA-N NCC1CCCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +KMIGYQSPWJYMNI-UHFFFAOYSA-N O=C(O)c1cn(C2CCC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WMZXJTVNBGZFCT-UHFFFAOYSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1 chembl_34 7.0 7.0 7.0 [] [] ['Alkaloids'] gram-positive +FIDINZVZPKCZGM-BJOKJEISSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3sccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OLKVTXLHFCLBRH-WGCZEJCWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cccc3cnccc23)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LJVAJPDWBABPEJ-PNUFFHFMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34, spark 6.75 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QTLQVMGAXZJADU-OAVIITCPSA-N CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N1)O4 chembl_34 7.0 4.5 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +IVTYCSDBEDSPJN-ZJLZLNGLSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCOCC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 5.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +FVEXMRWTOADCST-YOKSVXOCSA-N CN(C)CCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZLGSQILIYXYAOK-UHFFFAOYSA-N Cc1cn(C2C=CC(COC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)O2)c(=O)[nH]c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +COGAEMAFDYRGHN-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(NC)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WHPAGCJNPTUGGD-UHFFFAOYSA-N C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OLQYNNRAZNAZMW-SJKOYZFVSA-N CC(C)(C)c1ccc2ncc(NC(=O)[C@H]3C[C@H](CN)CN3)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DBEGQLGZFWSADG-XLTIUPLHSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4ccccn4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SWTDLXUESQTGOR-UHFFFAOYSA-N CN1CCN(c2nc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +GKEQCPSVAHRKLP-UHFFFAOYSA-N CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 chembl_34 6.0 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YPXCCLJDKNOFOX-NZGFXMQTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZCEBXDXWZKEMOU-KLBRBTSNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NQCXPDMICUTCQK-ZVDWVUEUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc(OC)cc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IQIGBQLXSRYIFV-AGYICVMVSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(CC6CCCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WWOIYVNTIFQPBQ-HOPCJIHDSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(C)CC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(O)C1C chembl_34 7.0 5.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +PQEMFDXMWCJMJM-QPQVCHPCSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCN2CCOCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SJXPZCGOALGGAH-SVZKPLQDSA-N CCN(CC)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WDCOCHUCIIVGJY-WAMUADQUSA-N NCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HKKALIHVOBTUJH-UHFFFAOYSA-N NCC1OC(OC2C(N)CC(N)C(OC3CC(N)C(O)C(CO)O3)C2O)C(N)C(O)C1O chembl_34 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +YBINNSFCLLIDRZ-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)N1CC(=O)N=CC1=O chembl_34 5.0 [] [] [] fungi +YOUHQJFZNCEPKX-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1c(=O)n(C)c2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZSKVGTPCRGIANV-ZXFLCMHBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 chembl_34, spark 7.0 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XNSQAZVFQXUHMX-PJPZRMIBSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +OJQRTKZVLPIKEC-JBDOFWSRSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(OC)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WEJOTYGDNXDVAV-UHFFFAOYSA-N Cc1c(N2CCC2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AMCGQJYNPXTSIT-UHFFFAOYSA-N COCCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PTPXTAZSWDQYTP-UHFFFAOYSA-N CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 7.0 7.0 [] [] ['Alkaloids'] gram-negative +VXFMLSPHMLXTEK-UHFFFAOYSA-N CCNCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +OPTWMJOQCCZCEL-UHFFFAOYSA-N CC1(CN)CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +ZMTUMOZDZAJLFA-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CCN1 chembl_34 6.0 7.0 7.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YIDARVDQIDLREN-UHFFFAOYSA-N CNCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PVWVVQOAMWWNAR-XQEMECBCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AUEJBZNDYXVWPI-RLHITPIJSA-N COc1c(C)c2c3c4c1C(=O)C(=C(N1CCN(Cc5c(C)cc(C)cc5C)CC1)C4=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC(C)(O2)C3=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +VDCWBKSADLPPOZ-ZPFKKWCTSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCCC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 5.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QPRHDYMKKRBURY-GOAZIXPYSA-N CC(=O)NC1C(O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCN2CCOCC2)c2cc(O)cc(O)c2-c2cc3ccc2O)OC(CO)C(O)C1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OPUCCFQTZFGKKV-RQMIARFISA-N CCOC(=O)CNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QDHPRAPAONIUPQ-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CNCC)C3)c(F)c21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +QXOZCFVSQLDWIJ-MZKCSLBKSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4cccc(OC)c4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +QTEHZWWLJYRYCU-UHFFFAOYSA-N Cc1c(N2CCCCC2)c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 4.0 gram-positive +AVSMCWCOHLNANM-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCNCC1 chembl_34 4.0 7.0 [] [] ['Alkaloids'] gram-negative +OKGIAOGKYSTPFC-FAAYKOAXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCN)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SRZSNFMJOZNDOB-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +LWSOMVSDXVVVAF-UHFFFAOYSA-N CCNCC1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SRVXWYYRMVVKDR-UHFFFAOYSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +TWDFGXPYRHMQQB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)cc21 chembl_34 6.0 6.0 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PCEBVWDGYWRPDR-AMXFZXBBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCCc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FKWPMRDYOUXADO-BZSQBVBFSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 9.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +FQXGTRGJUKKIAD-LLQOIWJESA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6c(C)cc(C)cc6C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(=O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XDPWPAASZQOMAJ-VMVYYESLSA-N CNCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IPACDADKAYILJS-PJGRJDJESA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NC1CN2CCC1CC2)NC3=O chembl_34 7.0 4.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VFHLGYSGLIALFL-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCC4)c3c2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LDNZAPNVHAYNIT-UHFFFAOYSA-N C=C(C(=O)c1ccccc1)n1ccccc1=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UAZIZEMIKKIBCA-TYVGYKFWSA-N COC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 2.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +RCVIGFVVVSCNSN-MZKCSLBKSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(OC)cc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ZBXULLJWZKOILT-XLTIUPLHSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4ccncc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SUNOXJGFRNXDSU-UHFFFAOYSA-N Cc1c(N2CC(C)CC(C)C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +IIVRGWZZMJHWGO-FHRUUPKGSA-N C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JYWDSNLIAUHZJA-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCCc3ccccc3)n2)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ZWHOXLHUNPNLQT-UHFFFAOYSA-N C/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PPWZKQQTCYEKAU-UHFFFAOYSA-N COc1ccc(CC/N=C(\N)Nc2nc(-c3cccc(CNC(C)=O)c3)cs2)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +YNUWDZOIKHYORM-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +RWZYKNVFWKZWDX-UHFFFAOYSA-N COc1c(N2CCCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +ZKXANRKOHXSTKC-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC(C)N1 chembl_34 6.0 6.0 7.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JULWPRHRMQMYFG-HTPLQVAVSA-N C=CCO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YVCMWPCKOWMQEZ-XGTABPFKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DRHMFLVQMJMDFG-JXIROOFCSA-N CCCCNc1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N1)O4 chembl_34 7.0 5.0 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZARCYRCSIPWCIF-HOPCJIHDSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCNCC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CXYJAZGRGRHTIK-ASCDLROQSA-N CCCCN(CCCC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N1)O4 chembl_34 7.0 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RIGLGKUXYZFNIZ-YYMLIVBDSA-N NCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IEZPONUGVXTFRN-WAMUADQUSA-N CNCCN(C)C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QTIMCDBDHCSUOM-QSXAKMGWSA-N CN1CCN(C(=O)[C@H]2NC(=O)[C@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(c(Cl)c6)Oc6cc4cc(c6O)Oc4ccc(cc4Cl)[C@H]3O)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc5c3)c3ccc(O)c(c3)-c3c(O)cc(O)cc32)CC1 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ROSRDMGBYZQEHK-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC4CC4)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZZNFWBPQXYSWJZ-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC(F)(F)F)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FNKSZCYWCKCZBX-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1)n1cnccc1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CSVYJUVUGZFMJT-UHFFFAOYSA-N C=C(C(=O)c1ccc(OC)cc1)n1cnc2ccccc2c1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GUCFRKZROZBQQC-UHFFFAOYSA-N C=C(Cn1cncn1)C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZNYZORVWVBVFEA-UHFFFAOYSA-N C=C(Cn1ccccc1=O)C(=O)c1ccsc1 chembl_34 4.0 [] [] ['Terpenoids'] fungi +LISCHSRSFUDANZ-OQOWCELBSA-L CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+].[Na+] chembl_34 6.0 5.0 gram-positive +PBBBYTJPUJGBBO-LMYGZYCMSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCC(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +LTDUWSVZCRLCMO-QZVBMDDZSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccccc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JEBJSTZTYURHNC-FIEJPOFLSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccccc4OC)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 7.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CJHZOMJQSRJHFX-OCWBYCICSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(Cl)c(Cl)c4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JFOWTVXUZBKASG-IMYSOWAISA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(NC(C)=O)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SUEVIEXTDWFJFM-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 chembl_34 7.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LTYWMKGKBAIXHF-UHFFFAOYSA-N CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HRCRBLYRJDEUOI-UHFFFAOYSA-N Cc1c(N2CCC(C)CC2)c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 4.0 gram-positive +GFMPXDFEXZSMAY-UHFFFAOYSA-N CCO/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZZMSEZKNADCUDR-UHFFFAOYSA-N CCNC(C)C1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +IUMRRFWGSBPZER-KQTOQOFJSA-N CCCCC/C=C/CCC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NC3CCNCC3)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ITJKZTIYDGMHPT-KFEBHBKMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCCN(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NLTNEZPRTXRZDD-IJOQZEQXSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(c7ccccc7)CC6)nc5c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 7.0 5.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XHOSYVGVHNEHGK-OLQVQODUSA-N C=C(C[C@@H](N)C(=O)O)C[C@H](N)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YFCUEDBAIIKNIQ-UHFFFAOYSA-N C=C(Cn1cncn1)C(=O)c1ccc(Cl)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ORFOPKXBNMVMKC-DWVKKRMSSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34, spark 5.0 5.5 gram-negative +FXOSBRJWXSCNOT-OSPYXSAVSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccnc5ccccc45)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HQAPZYTYXRTPSQ-OLROFJLRSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4ccnc5ccccc45)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QHLDGNNRDVTQEE-JDYNRKJVSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NMGBTIAUEHMVMI-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CCCCCCC4)cc3nc21 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +IUTQSRLKUKONGX-UHFFFAOYSA-N Cc1c(N2CC3CCC2CC3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +CPXAEAMESOWUSN-UHFFFAOYSA-N CNc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(C)c1N1CCC(C)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +LHOBGVLPYWZLNJ-UHFFFAOYSA-N NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +MSEARFWMWBPUNS-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 6.0 7.0 6.0 [] [] ['Alkaloids'] gram-negative +FXSKLSLDMGKOSE-KFIDPOFCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3nccnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MSCJNPRPJIUMBT-BJOKJEISSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3nccnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MYZRDOQQJPWWKR-UHFFFAOYSA-N CCc1cc(Nc2nc(O)c3c[nH]nc3n2)ccc1C chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ILHGDLYAJLWSGO-LLQOIWJESA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6c(C)cc(C)cc6C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XXFOAPPKFXENRF-UHFFFAOYSA-N COC1CCOC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6c(C)cc(C)cc6C)CC5)c(O)c4c3C2=O)NC(=O)C(C)CCCC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HPUXOPATLBDALV-LLQOIWJESA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6c(C)cc(C)cc6C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(=O)C(C)C(OC(C)=O)C1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +IDGHWBMNLIRRHH-VMVYYESLSA-N CCNCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TVZGBXIJPFGQBJ-UHFFFAOYSA-N CC(N)(CCCC(N)C(=O)O)C(=O)O chembl_34 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JHTIFWKXTUMGIY-UHFFFAOYSA-N C=C(C(=O)c1cccs1)c1ccc(Cl)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BWYZZCATCCVPLI-AQTBWJFISA-N O=C(/C(=C/c1ccc(F)cc1)n1ccccc1=O)c1ccc(Cl)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QGHQVCKFFQNPIL-KVSIYDSJSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(C(=O)c4occc4C)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +MAMFHSVJWRJKLE-UHFFFAOYSA-N Cc1c(N2CCN(C)CC2)c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 5.0 gram-positive +OLAGJLWUNWVRMJ-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +UXHLQQYLRMXFAT-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCC(c3ccccc3)c3ccccc3)n2)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VAOCPAMSLUNLGC-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCO chembl_34, spark 6.0 4.75 6.0 fungi +JXHPRPBPFGAXGC-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc2c(s1)CSc1ccc(CNC(C)=O)cc1-2 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ICFGYVJRNMOGGS-UHFFFAOYSA-N COc1c(N2CCCC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +LOXSBIALZBOYGQ-UHFFFAOYSA-N COc1c(N2CCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZHNUOESGVCOELD-UHFFFAOYSA-N CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)C)C1 chembl_34 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +HRUIQWXIUSSRCD-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)C)CC(C)N1 chembl_34 6.0 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NGPPAXOOFVLFNT-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)cc21 chembl_34 6.0 7.0 7.0 [] [] ['Alkaloids'] gram-negative +JULVZCFXXOHLSI-PPOYOMKVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3[nH]cnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OHOMOWKHWLXMLJ-QRFXEOMOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cccc3ncccc23)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LIZJZFRWSGEGNV-KFIDPOFCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3nnccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZUGPCVVQCUXNDK-RITUOVHYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCNCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KVFPYTJUVQNEDD-IDXJUNBJSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +NSYGPECADBJFTH-KFEBHBKMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCCCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PLRVFOVELZUTBE-QPQVCHPCSA-N CCN(CC)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YMWQIYMUNZBOOV-QXXOPHQDSA-N CCCCC/C=C/CCC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UYIZSRPDCQUZOC-AAYOXZMUSA-N CCN1CCCC1CNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VUYZAOCZFHLOER-UHFFFAOYSA-N CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O chembl_34 6.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KXOVJIRKFCIGCH-VPCQFMPWSA-N CC(=O)O.CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2nc3ccccc3[nH]2)NC1=O chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +MVNXWSFXVILQPC-SZSWICMOSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +TXIOVTPLHCUNBI-MIGDSMKCSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NC2CC2)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +DFTOLMIVHNYQNE-QMMMGPOBSA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)CN2C1 chembl_34 4.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +JGWGMJIVLLDIFJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccncc3)cc21 chembl_34, spark 6.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ATBACKOBKHUTAJ-UHFFFAOYSA-N COC(=O)c1cccc(Cc2cc(Cl)cc(Cc3ccccc3O)c2O)c1O chembl_34 5.5 6.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +UUSSTJBDWHEZEH-UHFFFAOYSA-N CC(C)(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UIMWAYHYLHGYET-UHFFFAOYSA-N CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC chembl_34 7.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DTIMSHADBFMTCA-FBHDLOMBSA-N CO/N=C(\C(=O)NC1CN2N(C1=O)C(C(=O)O)=C(C(=O)OC)C2(C)C)c1csc(N)n1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ILSWBOXSTIRMDL-UHFFFAOYSA-N CCNCC1CCN(c2c(F)c(NC(C)=O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SCFCCQGGXIFRRO-RCNUKSLBSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LMEHZBUIZQUZJA-USTIHIBFSA-N CCCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCBr)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HLJOMDAPUFKNDF-QOZWTWKZSA-N C=CCCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UUWPHGBDBXVHOT-ZEPKQQIQSA-N CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MOKDCIFGRFQCFE-IMVAWKHASA-N CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)CN2C1 chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +INVCEPNNAKNGOG-USTIHIBFSA-N CCCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZVCOSFKRQCXQJC-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-c3cccnc3)c(F)cc2c1=O chembl_34, spark 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AHELSZNUNKKWNO-UHFFFAOYSA-N Cc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)c(C)n1 chembl_34, spark 5.0 5.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ORPOHNQAIFZPET-UHFFFAOYSA-N Cc1cc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)cc(C)n1 chembl_34, spark 6.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LMOANZHDQSNEII-UHFFFAOYSA-N Nc1c(F)c(N2CCNCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +GFTNLDPQURAFCE-YLIVSKOQSA-N Br.Cc1csc(NC2=NCC(N(C)C(=O)C[C@@H](N)CCCCN)C(=O)N2)n1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +QLRIEKUHMMRYCS-JOEWEERZSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2c(N)cccc2F)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KVBKWZHHBHERNX-DJPDCQRKSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)OC)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +GLRZMHSCETXXBO-JKSUJKDBSA-N CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2CN3CC(C#N)=C(C(=O)O)N3C2=O)c2ccccc2)C(=O)C1=O chembl_34 5.0 6.0 gram-negative +ORALIGYYYUJDKL-SRIVXJBOSA-N CCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCSC)c3csc(N)n3)CN2C1 chembl_34 5.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WFOVQRPNGUHAQT-UHFFFAOYSA-N CCc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)ccn1 chembl_34, spark 7.0 6.5 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UEULOHSYFZXLTN-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc(CO)n1 chembl_34, spark 7.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DULCCGQQCJNKEM-HSZRJFAPSA-N CC(C)(C)c1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UEQSTADAVQNNDM-NRFANRHFSA-N N#Cc1ccc(-c2c[nH]cc2[C@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NFHIWKXCLBDNAL-GUZYMRFCSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cccc(C(=O)c4cc(Cl)cc(C(=O)c5ccccc5O)c4O)c3O)CS[C@H]12 chembl_34 6.0 6.0 5.0 [] [] [] gram-positive +WTDKDHCHTDXAND-UHFFFAOYSA-N O=C1NCCc2c1[n+]([O-])c1ccccc1[n+]2[O-] chembl_34 6.0 6.0 gram-positive +CYXBUIAANOKOEZ-LSCVHKIXSA-N CO/N=C(\C(=O)NC1CN2CC(C(=O)O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JOENLMARPOOPBH-UHFFFAOYSA-N CCOC(=O)c1cnc2ccc(C3(CCC(=O)OC)CCC(=O)NC3=O)cc2c1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +WDIZBOBNRXIRBQ-UHFFFAOYSA-N CCOC(=O)c1cnc2ccc(C3(CCC(=O)NC(C)CC)CCC(=O)NC3=O)cc2c1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +VGYDNLYHISUXOC-GUDMUQDVSA-N CC(=O)O.CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2cccnc2)NC1=O chembl_34 4.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +KMRUWNLLHRZWMF-JMFXEUCVSA-N Br.CN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(Nc2ncccn2)NC1=O chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +RZRXGTXLHKPOFX-UHFFFAOYSA-N Cc1ccc(COC(=O)c2ccc(-c3ccc(OC(=O)c4ccc(CN=C(N)N)cc4)cc3)cc2)cc1.Cl chembl_34 6.0 [] [] [] gram-negative +LPAGMBLJXOKAOF-MRHBBOHUSA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCc3ccccc3)c3csc(N)n3)CN2C1 chembl_34 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +FPDXZMIVQHWZQD-VGHKJSEHSA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCl)c3csc(N)n3)CN2C1 chembl_34 5.0 6.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +MRGBDARDZKENAD-QGZVFWFLSA-N COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=NOCCO1 chembl_34 4.0 gram-positive +OPKLBCFVFIJTMW-YKGWIAGDSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccc(C(=O)c4cc(Cl)cc(C(=O)c5ccccc5O)c4O)c3O)[C@H]2SC1 chembl_34 6.0 6.0 5.0 ['Benzophenones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +HDBDUNBYKSJZLL-UHFFFAOYSA-N CCOC(=O)c1cnc2cc(C3=NNC(=O)CC3)ccc2c1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +WCXHUMGNLHVBII-WEVZDULTSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](NC4CCCC4)CCC[C@@H]3[C@H]12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RCSSBSORXGCBFA-NQJMHYHOSA-N CC(=O)O.CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2ccccn2)NC1=O chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +WODDCIYXNMJANR-MVPALTOVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VIMZEFLLBMFYFP-SRIVXJBOSA-N C#CCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 4.0 7.0 [] [] [] gram-negative +FNKLCGHPPNAPBJ-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc(C)n1 chembl_34, spark 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GWUIVBGYBGBWMX-UHFFFAOYSA-N Cc1cc(-c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc(C)n1 chembl_34, spark 7.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OGLFJZJSTGDKBY-AYWVHJORSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccc(Cc4cc(Cl)cc(Cc5ccccc5O)c4O)c3O)[C@H]2SC1 chembl_34 6.5 6.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GPRBEKHLDVQUJE-QSWIMTSFSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1 chembl_34, spark 6.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CZXWNPNFWRABAP-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +OZEXRIFFHNOMJV-JBTHQRRPSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc3ccccc3n2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XFCQTJVDCPUMDQ-TVVZWISHSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YKXNJURWVCTDRR-QWDUKTFJSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +VTKDECRRGTYHBN-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCc1c(-c2cccnc2)[nH]c2ccccc12 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XPZCBEDYVOZMSZ-UHFFFAOYSA-N Cc1cncc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)c1 chembl_34, spark 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MRGBDARDZKENAD-KRWDZBQOSA-N COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=NOCCO1 chembl_34 7.0 gram-positive +OXLXEPXSDOWIMX-UHFFFAOYSA-N CNC(=O)c1cccc(C(=O)c2cc(Cl)cc(C(=O)c3ccccc3O)c2O)c1O chembl_34 5.0 5.0 4.0 ['Benzophenones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +JAFDGUBCUQINLQ-UHFFFAOYSA-N COCCN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O chembl_34 6.0 6.0 gram-positive +MDBNODWEXWKOIX-UHFFFAOYSA-N CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC chembl_34 6.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SMLJPKAFENVMOT-UHFFFAOYSA-N COc1c(C(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)C chembl_34 5.0 3.0 [] [] ['Alkaloids'] gram-positive +KDCONGFLMVNZQR-UHFFFAOYSA-N CCOC(=O)c1cnc2ccc(C3(CCC(=O)NCCC(C)C)CCC(=O)NC3=O)cc2c1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +OZRQLIIXACDECV-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc(C)n1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UOFVFVZZENGXIU-UHFFFAOYSA-N Oc1ccccc1Cc1cc(Cl)cc(Cc2ccccc2O)c1O chembl_34 6.0 7.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +RLEMZLJTBPYXCR-UHFFFAOYSA-N COC(=O)c1cccc(C(=O)c2cc(Cl)cc(C(=O)c3ccccc3O)c2O)c1O chembl_34 5.0 5.0 4.0 ['Benzophenones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +IEDVJHCEMCRBQM-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34, coadd_03_01-02-2020, spark 6.0 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +WDRBPLXHBTYNRP-UHFFFAOYSA-N CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O chembl_34 7.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BTIOXOGKMFPWRN-XNEHNAIVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccccc2[N+](=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 gram-positive +CFMNTQMCQPMFRZ-VHGQMBJCSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 gram-positive +DNIPUISRDWLCOE-PCJJHXLQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4ccno4)C3)[C@H](C)[C@H]12 chembl_34 8.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +TVYVEHUIKOECIX-NSHDSACASA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc(Cl)ccc3Cl)CN2C1 chembl_34 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CGUNYCVXHNPSJD-NVMNQCDNSA-N CO/N=C(\C(=O)NC1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 6.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PNIIFXVWQQOQIQ-UHFFFAOYSA-N CCCCCCCCCCCCCCC(OP(=O)(O)OC1OC(C(N)=O)C(OC)C(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1OC1OC(CO)C(O)C(O)C1NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +ZKIMWPIZNQQADM-UHFFFAOYSA-N CCN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O chembl_34 6.0 6.0 gram-positive +CSMBBRFRQYYADL-QXLKIUKOSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(OCc3ccccc3)cc2O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PLJIRMAXVJQXKU-UPYMDROPSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCN(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C=O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +DENSWDBPXXAWKP-JTQLQIEISA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)CN2C1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FYMAWSYHDMCPIK-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)cc(C)n1 chembl_34, spark 6.0 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KJONIOGJZKQNAZ-UHFFFAOYSA-N O=C(O)c1cccc(Cc2cc(Cl)cc(Cc3ccccc3O)c2O)c1O chembl_34 6.0 7.5 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +NVRUSGBQIDGKSY-UHFFFAOYSA-N O=C(O)c1cccc(C(=O)c2cc(Cl)cc(C(=O)c3ccccc3O)c2O)c1O chembl_34 5.5 7.0 5.0 ['Benzophenones'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +JENZDIKYWLRDST-UHFFFAOYSA-N Oc1ccc(Br)cc1Cc1cc(Cl)cc(Cc2cc(Br)ccc2O)c1O chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NVTXUWVICCIKSL-UHFFFAOYSA-N O=C1c2c([n+]([O-])c3ccccc3[n+]2[O-])CCN1CCO chembl_34 5.0 5.0 gram-positive +KZRMSZTYHNNUOO-UHFFFAOYSA-N COc1c(C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C chembl_34 5.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IWVJNYOIZBVCKG-UHFFFAOYSA-N CCNCC1CCN(c2c(F)c(NC)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +LXQFDIAFKMEYAB-SQHAQQRYSA-N CC(C)N1CCN(c2ccc(OC[C@H]3CC[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +GNBSZPAUYDLYGN-FSEPZAHGSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]c3ccc(F)cc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GSOSVVULSKVSLQ-JJVRHELESA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O chembl_34 5.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WZGPMIRFTFJVLS-QCEOTJBJSA-N CO/N=C(\C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +YTSSGFNSZSGKJF-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)ccn1 chembl_34, spark 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MXDBWFGZRRUSHD-UHFFFAOYSA-N COCc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc(C)n1 chembl_34, spark 7.0 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DMJNNHOOLUXYBV-PQTSNVLCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 chembl_34, spark 7.0 6.5 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ILUVUZLRTJOMCO-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCn1c(-c2ccccc2)nc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WTFACHMWHBSHDW-ZEPKQQIQSA-N CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC#N)c3csc(N)n3)CN2C1 chembl_34 4.0 6.5 gram-negative +ARCCCOHDUBPVBC-UWDUEMEESA-N CC(C)(O/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1)C(=O)O chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RKKQRMRDSANAMZ-UHFFFAOYSA-N Cc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cn1 chembl_34, spark 7.0 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SNTRRKUVPVKMGE-CPOCMEJHSA-N CCCCCCCCCCCCO[C@H](COP(=O)(O)OC1OC(C(N)=O)C(OC)C(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1OC1OC(CO)C(O)C(O)C1NC(=O)c1ccccc1)C(=O)O chembl_34 5.0 5.0 [] [] [] gram-positive +GGBXYXPRVQOMBV-AREMUKBSSA-N Clc1ccc([C@H](c2c[nH]cc2-c2ccc(-c3ccccc3)cc2)n2ccnc2)c(Cl)c1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +ZEWJMASXRGCWOD-RCNUKSLBSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2cccc(F)c2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DHHIEDJHHUAYGH-RCNUKSLBSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 gram-positive +SKGBQBGDMSTFHX-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZOCAEHDYSJHZKX-UHFFFAOYSA-N CCNCc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc(C)n1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BZAPJYQYONWWMB-UHFFFAOYSA-N C=CCN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O chembl_34 6.0 6.0 gram-positive +FBIIFEKMVHRIGI-UHFFFAOYSA-N O=C1c2c([n+]([O-])c3ccccc3[n+]2[O-])CCN1CCN1CCCCC1 chembl_34 6.0 gram-negative +YEKXMZOODRJMBW-UHFFFAOYSA-N CCCCNC(=O)CCC1(c2ccc3ncc(C(=O)OCC)c(O)c3c2)CCC(=O)NC1=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +JODWWMOQBNDHRN-KZFLBEFCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@H](CCC[C@@H]3N(C)C)[C@H]12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +XKAHRTRLYBJWDI-DZQWQCQZSA-N CN(C(=O)C[C@@H](N)c1csc(CCN)n1)C1CN=C(NC(N)=O)NC1=O.O=S(=O)(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WALBLBHRPYTHQM-RCNUKSLBSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccccc2F)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QOTRTJORAKXSEY-ZLNBESMXSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCN(C)C)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +AQXQYGDGGAXTKI-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCc1cn(Cc2ccccc2)c2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZHWZGJFRRNHERN-VGHKJSEHSA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCBr)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +XZFUGLJRLGAMJX-ZEPKQQIQSA-N CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCl)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OTAXJYBKSVKDHD-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cc(C)nc(C)c3)cc21 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +AHRQMVNBLZIKPR-XMMPIXPASA-N Clc1ccc([C@H](c2c[nH]cc2-c2ccc(-n3cccc3)cc2)n2ccnc2)c(Cl)c1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +VBFAYSFFZTYTGS-LJQANCHMSA-N Clc1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2cnnc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CKSSJMQIIJQZNV-HXUWFJFHSA-N Nc1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids', 'Pyrrole alkaloids'] ['Proline alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +NGZLELRCAYWXEL-JHTNMIQOSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(/C=C/C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VYRMJMQNCSLRAL-UHFFFAOYSA-N CCCCCCCCCCCCOP(=O)(O)OC1OC(C(N)=O)C(OC)C(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1OC1OC(CO)C(O)C(O)C1NC(=O)c1cccc(C(F)(F)F)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +CWWXIJNUPCBGQG-WJIPNRKMSA-N C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\CO[C@H](COP(=O)(O)O[C@H]1O[C@@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)[C@@H]1O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C(=O)NC4=C(O)CCC4=O)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O)C(=O)O chembl_34 7.0 8.0 ['Aminoglycosides', 'Linear sesterterpenoids'] ['Aminosugars and aminoglycosides', 'Sesterterpenoids'] ['Carbohydrates', 'Terpenoids'] gram-negative +IQXJVXKFKCRHBZ-LJQANCHMSA-N Clc1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2cncn2)cc1 chembl_34 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +RBTJRKDOJIWUNS-JYFHCDHNSA-N CC(C)N1CCN(c2ccc(OC[C@@H]3C[C@@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YRLFQXOPWSPGLI-VWTXCZJDSA-N CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2ncccn2)NC1=O.Cl.Cl chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +UGTBTNPVTWNNIS-MVPALTOVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(S(=O)(=O)NCc3ccc(C(F)(F)F)cc3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RIXLZRBJGRFRFF-KRWDZBQOSA-N COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1nc(C)no1 chembl_34 7.0 gram-positive +RGSRKBHTUUKVTA-HXUWFJFHSA-N O=[N+]([O-])c1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 4.5 fungi +XLPKSIDATCAANT-HXUWFJFHSA-N Oc1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids', 'Pyrrole alkaloids'] ['Proline alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +RSSSYEYUHBTSFJ-UHFFFAOYSA-N O=C(O)c1cccc(Cc2cc(Cl)cc(Cc3cccc(C(=O)O)c3O)c2O)c1O chembl_34 5.0 6.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +LBQXXYPVUCVIOC-OCKHKDLRSA-N CO/N=C(\C(=O)NC1CN2CC(C(=O)OC)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +TWNINDNIUGUMAM-ATIYNZHBSA-N CC(C)N1CCN(c2ccc(OC[C@H](O)C[C@@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FXEMEGOYKYWETC-PCJJHXLQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4ccns4)C3)[C@H](C)[C@H]12 chembl_34 8.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HKPYSNRSKJMERT-LBPRGKRZSA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)CN2C1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PSURXFJVXFLBIZ-SRIVXJBOSA-N CCCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OOJLJEDKMZDNKK-UHFFFAOYSA-N CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC chembl_34 7.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NJSFCNNTPMLHMJ-LYJMGTGMSA-N CN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 7.0 ['Dipeptides', 'Simple amide alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WDXKKJNWFXJQGQ-HBYWCBEISA-N CC(=O)O.CN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(Nc2ccc3ccccc3n2)NC1=O chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ICBBTMSXFLWRML-JVYHKHTISA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2nccs2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CREOZNYJQPXORE-MLZQZUCJSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(F)cc2F)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SEXGLCCUBIPEAX-ZNRSTWBWSA-N Nc1nc(/C(=N\OCCCl)C(=O)N[C@H]2CN3CC(S(=O)(=O)c4ccccc4)=C(C(=O)O)N3C2=O)cs1 chembl_34 5.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZZORULCSBWQSMU-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc(CN(C)C)n1 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +VRPPKBCWJNBRGZ-QTQRRKOQSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cccc(Cc4cc(Cl)cc(Cc5ccccc5O)c4O)c3O)CS[C@H]12 chembl_34 6.0 6.0 5.0 [] [] [] gram-positive +ZPVGFSRNQCLBSD-YVKHEJPGSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2cc3ccccc3o2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RIAHBYYSGWWUKY-SRIVXJBOSA-N C=CCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AIPVYGGMAUSRLT-UHFFFAOYSA-N CCc1cc(Cc2cnc(N)nc2N)cc(C)c1O chembl_34 6.0 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MDBPVYSSRYHYEJ-YLIVSKOQSA-N CC(=O)O.CN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(Nc2ccccn2)NC1=O chembl_34 6.0 ['Dipeptides', 'Imidazole alkaloids'] ['Histidine alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +YDTMJBPACLNGGH-ZKJCPEAXSA-N CCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCl)c3csc(N)n3)CN2C1 chembl_34 5.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JRLNLETYDLLGIU-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)c(C)c(C)n1 chembl_34, spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KIBQNZUPDIJMAD-UHFFFAOYSA-N CCCCCCCCCCCCOP(=O)(O)OC1OC(C(N)=O)C(O)C(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1OC1OC(CO)C(O)C(O)C1NC(=O)c1cccc(C(F)(F)F)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +OCAPBUJLXMYKEJ-UHFFFAOYSA-N c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 chembl_34, coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] fungi +ZRFPOKUZWBSQLB-UHFFFAOYSA-N CCc1cc(Cc2cnc(N)nc2N)cc(C)c1OC chembl_34 6.0 5.0 6.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +RMSLRBNQUHSRMX-NWWUXDCXSA-N CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +XCSIWVJWXLLQMH-GAQJHFJWSA-N CN(C(=O)C[C@@H](N)c1csc(CN)n1)C1CN=C(NC(N)=O)NC1=O.O=S(=O)(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +QYDFSQFKEXRUND-WHDGWVTESA-N CC(=O)O.CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2ccccc2)NC1=O chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DOAKLVKFURWEDJ-RWDRXURGSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34, spark 6.0 5.0 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SIRPQJVBOBELPR-ZTJORLBPSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(/C=C/C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DJVSYRGQHROSKP-LWBNKVRLSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NC2CC2)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C=O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WGMUUQWWLBEEKE-USTIHIBFSA-N CCCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCl)c3csc(N)n3)CN2C1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UEVQNVBXTYDTQZ-QOZWTWKZSA-N CCCCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IZZDXJHOVYWBDZ-GRSHGNNSSA-N CO/N=C(\C(=O)NC1CN2CC(C(C)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WHTVZRBIWZFKQO-UHFFFAOYSA-N CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YXEMRWDSRDEZLB-KOKFPPFCSA-M CO[C@H]1CCC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@@H]21.[Na+] chembl_34 7.0 6.0 gram-positive +TWNINDNIUGUMAM-BKMJKUGQSA-N CC(C)N1CCN(c2ccc(OC[C@@H](O)C[C@@](O)(Cn3cncn3)c3ccc(Cl)cc3Cl)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +XHKCMQMTAZXBGC-HMOXCYTFSA-N CN(C(=O)C[C@@H](N)CSCCN)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +UWKSVEVLVQRNOJ-UHFFFAOYSA-N Cl.N=C(N)NCc1ccc(C(=O)Oc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FYXZRUSEERJLMH-USTIHIBFSA-N CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCCCl)c3csc(N)n3)CN2C1 chembl_34 4.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +NLQFSXNYFCJEGX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(-c3cc(C)nc(C)c3)cc21 chembl_34, spark 6.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QTFRRNUQOVGOIZ-LBPRGKRZSA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccccc3)CN2C1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WHXJSJBKDGZVDA-UHFFFAOYSA-N Cc1cc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc(C)n1 chembl_34, spark 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CCIXAMKRQDFLER-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-c3ccncc3)c(F)cc2c1=O chembl_34, spark 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QUYSIYPMTRHBAI-UHFFFAOYSA-N Cc1cc(-c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc(C)n1 chembl_34, spark 8.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WURDKUTXJSZWFK-QFEZKATASA-N CO/N=C(\C(=O)NC1CN2CC(C(=O)Nc3ccccc3)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 6.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ICLHOISNLOHONF-UHFFFAOYSA-N CNc1c(F)c(N2CCNCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +MHFCVNDHFSOKMK-UHFFFAOYSA-N CC1COc2c(N3CCN(C)CC3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HWXXULWAYJKCOM-YOXMSGLASA-N CC(=O)O.CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2ccc3ccccc3n2)NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VCVUHRFKOFYTMK-QQVXMVSMSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NIQUZFQMNMNAMD-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCc1c[nH]c2ccccc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WIFMSZDAOXTCIF-ZKJCPEAXSA-N CCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OXNRTOOUNKRGSZ-IRTOLXGVSA-N CCCCCCCCCCCCO[C@H](COP(=O)(O)OC1OC(C(N)=O)C(O)C(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1OC1OC(CO)C(O)C(O)C1NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O chembl_34 5.0 5.0 [] [] [] gram-positive +KDVWHXKTTDLJDM-IRTOLXGVSA-N CCCCCCCCCCCCO[C@H](COP(=O)(O)OC1OC(C(N)=O)C(O)C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1OC1OC(CO)C(O)C(O)C1NC(=O)c1cccc(C(F)(F)F)c1)C(=O)O chembl_34 5.0 [] [] [] gram-positive +MTANFOGNLDZMKZ-UHFFFAOYSA-N CNC(=O)c1cccc(Cc2cc(Cl)cc(Cc3ccccc3O)c2O)c1O chembl_34 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RLDVCQJEZXHDEP-KJFVXYAMSA-N CN[C@H]1CCC[C@H]2C1=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21 chembl_34 6.5 5.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OVCDFPJJUUMJHR-ZFKCWVOXSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HSEPZYNNAOUZJB-VGHKJSEHSA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +ZWSKXIXCOOLUTG-VZFXHFQQSA-N C=CCO/N=C(/C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 7.0 gram-negative +UVCDLXCNSOKSLR-ZKJCPEAXSA-N CCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCBr)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YMSPROGBHOMREC-LNJADCQASA-N CC(C)=CCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MYWMPFVHCIPYEU-ZKJCPEAXSA-N CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCF)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VUYJJHKQLDAAFQ-LNJADCQASA-N CCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC3CC3)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PBNJEFLDXFIGNG-FQEVSTJZSA-N Clc1ccc(-c2c[nH]cc2[C@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +FXVBCYIZDNNSCJ-NRFANRHFSA-N CSc1ccc(-c2c[nH]cc2[C@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyrrole alkaloids'] ['Proline alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +SOFUAHDLWWPMNI-ZHJWWDOHSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FOYQCBIRHNAMHO-QNSSVGGSSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(C#N)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 gram-positive +GQBMUMKWFKJOGK-TVVZWISHSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QAXJBRTXDLGRGI-ACZJMPGUSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DHMDGNBVXRUZMH-DPKBRMNASA-N CCCCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCl)c3csc(N)n3)CN2C1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XMAYWYJOQHXEEK-UHFFFAOYSA-N CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 chembl_34, coadd_03_01-02-2020, spark 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +JWSXYKJRCWICKV-UHFFFAOYSA-N Cc1cc(Cc2cnc(N)nc2N)cc(C)c1O chembl_34 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CNXOYJDOJBIVDI-UHFFFAOYSA-N Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O chembl_34 6.0 4.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GRTZDBIPVXFKAF-PBTZHYJZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4ccsn4)C3)[C@H](C)[C@H]12 chembl_34 8.0 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +HDWPDJMKYVFKSH-RLQRSZDNSA-N CCCCO/N=C(/C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 6.5 gram-negative +OVGGLBAWFMIPPY-WUXMJOGZSA-N COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 7.0 6.0 gram-positive +QAEWXEGDYUQNEJ-ZEPKQQIQSA-N CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCBr)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YKXNJURWVCTDRR-JSXFJCMJSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +BMHKEGFSHSSJTJ-LNJADCQASA-N CCCO/N=C(/C(=O)N[C@H]1CN2CC(S(=O)(=O)CCC)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WVDKCJHMGLMELN-LNJADCQASA-N C=CCO/N=C(/C(=O)N[C@H]1CN2CC(S(=O)(=O)CCC)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WJJYDNKVEGMTBM-RHSMWYFYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1 chembl_34, spark 6.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OXVHJBXMRVJVLH-UHFFFAOYSA-N O=C1c2c([n+]([O-])c3ccccc3[n+]2[O-])CCN1C1CCCCC1 chembl_34 6.0 4.0 gram-positive +YZDAHKBHIGEAAB-UHFFFAOYSA-N CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DOUDCSREUZJYFB-UHFFFAOYSA-N COc1c(C)cc(Cc2cnc(N)nc2N)cc1C chembl_34 4.0 4.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +PWXGOQREGLRIRB-UHFFFAOYSA-N COc1c(C(C)(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C chembl_34 5.0 2.5 [] [] ['Alkaloids'] gram-positive +VSPMPXLOUWFGBD-UHFFFAOYSA-N CN1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +AOVHNGRKZAYAFA-AJXOQAJHSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccccc2S(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SHWAJVZAIOMCGB-MQPPRBSJSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XJXAHXLYMUHGTE-LRMYQEMTSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(OCc3ccccc3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QMZLEMQDZBEGMS-FXQALDIKSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)OC)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +OFUNZKRKGDGTFJ-QFIPXVFZSA-N CCn1cc(-c2ccc(Cl)cc2)c([C@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WZGPMIRFTFJVLS-OCKHKDLRSA-N CO/N=C(\C(=O)NC1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +NSSSIJMLNJBASA-UHFFFAOYSA-N CCOC(=O)c1cnc2ccc(C3(CCC(=O)CCc4ccc(OC)c(OC)c4)CCC(=O)NC3=O)cc2c1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +JTMVJDPTVWKIOB-QQVXMVSMSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UIAYALHMZNRXSY-LNJADCQASA-N C=CCO/N=C(/C(=O)N[C@H]1CN2CC(S(=O)(=O)CC=C)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GHUKFPMNUNZKKJ-UHFFFAOYSA-N CN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O chembl_34 6.0 6.0 gram-positive +CUMKXKKWENAHRS-UHFFFAOYSA-N CCOC(=O)c1cnc2cc(C3CCC(=O)O3)ccc2c1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +UCQNUIRQYPMAMU-GUDMUQDVSA-N Br.CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(Nc2nc3ccccc3s2)NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LCRXXKHMSFIKQX-UHFFFAOYSA-N Cc1ccc(COC(=O)c2ccc(-c3ccc(O)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LDILOHSBXGZZTJ-QXLKIUKOSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNCc2ccc(OCc3ccccc3)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NYAZGWIFLNYIQF-JQGWCTGNSA-N CC(C)(O/N=C(/C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1)C(=O)O chembl_34 5.0 7.0 gram-negative +GBRAZUGBKRRNAP-LNJADCQASA-N C=CCCCO/N=C(/C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RTAKIJWZUAZIKC-UHFFFAOYSA-N CNCc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc(C)n1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +NBHPUKZRPYQEGR-HXUWFJFHSA-N FC(F)(F)c1ccc(-c2c[nH]cc2[C@@H](c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +VLYJATOLYFZNCF-UHFFFAOYSA-N CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O chembl_34 7.0 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GDZBSGQRNZMRQY-UHFFFAOYSA-N CCOC(=O)c1cnc2ccc(C3(CCC(=O)CCc4ccoc4)CCC(=O)NC3=O)cc2c1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +DGMXYMOKTCQZQR-UHFFFAOYSA-N CCOC(=O)c1cnc2cc(CO)c(O)cc2c1O chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SHCWLFJWCASRMF-WASRKXDBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](N)CCC[C@@H]3[C@H]12 chembl_34 7.0 5.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DUHXAJWVEOXWHM-MTYCDVOVSA-N Nc1nc(/C(=N\OCCCl)C(=O)N[C@H]2CN3CC(S(=O)(=O)Cc4ccccc4)=C(C(=O)O)N3C2=O)cs1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DNJWXQZJKCUIPA-CTDKDSQOSA-N CCCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(F)(F)F)c3csc(N)n3)CN2C1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RZCCYPFPALDTNG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cc(C)nc(C)c3)cc21 chembl_34, spark 7.0 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QMORXMWLEPYEGI-UHFFFAOYSA-N Cc1cc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc(C)n1 chembl_34, spark 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XBPZXDSZHPDXQU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21 chembl_34, spark 5.5 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +MYPYJXKWCTUITO-LYRMYLQWSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34, spark 6.0 4.0 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BKAGEDZBILNZHR-NRFANRHFSA-N Cn1cc(-c2ccc(Cl)cc2)c([C@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MTYMLLVJVRYMAV-UHFFFAOYSA-N O=C(O)c1cccc(C(=O)c2cc(Cl)cc(C(=O)c3cccc(C(=O)O)c3O)c2O)c1O chembl_34 5.0 6.0 5.0 ['Benzophenones'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +OJWYWQLLJUGLSZ-UHFFFAOYSA-N CC(C)(C)c1ccc(COc2cccc3[nH]nc(CN4CCNCC4)c23)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +AFUYHVGHOMOIJA-FNORWQNLSA-N COC(=O)C1CCCC(NCc2cc(/C=C/c3ccc(Cl)c(Cl)c3)[nH]n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SITXHAVZQRLLMP-VURMDHGXSA-N COC(=O)C1CCCC(NCc2cc(/C=C\c3cn(C)c4ccc(Cl)cc34)[nH]n2)C1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JBXBOVLKPXAIDD-WDSKDSINSA-N CCC[C@H](N)C(=O)N[C@H](C)P(=O)(O)O chembl_34 5.5 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YRVLXUKRIFZZRC-ZLUOBGJFSA-N C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C)P(=O)(O)O chembl_34 6.0 6.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UENBHKAXZMSVEI-JSQKPVJESA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)CSc2ccccc2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +VXGVOOQIMFVKFG-ZQJCLXBRSA-N NCCSc1nsc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4cccc(N)n4)[C@H]3SC2)n1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZIQDAZYBWYCHNY-CHFQVLRHSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(C)=O)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JEUUMDFLOYGTCN-CVJBHZAOSA-N C[C@H]1N(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@]1(C)O chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RWVDBTZELGTWCB-BJOHPYRUSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1Cl chembl_34 8.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RHXWDMANWNEVNN-VIRWGQHYSA-N N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +PNUZDKCDAWUEGK-CYZMBNFOSA-N N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 chembl_34, coadd_03_01-02-2020, spark 6.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PNUZDKCDAWUEGK-GDKBPFBDSA-N N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2Cl)CC12CC2 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FCDZXZFCRQKULD-UHFFFAOYSA-N CC(C)(C)C(=O)OCn1nnnc1-c1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RDAKRORXLDBZQD-LWMIZPGFSA-N C=C1CCOC2C(=O)N(Cc3ccccc3)[C@]1(O)C(=O)N2Cc1ccccc1 chembl_34 3.0 [] [] ['Amino acids and Peptides'] gram-positive +GNGRPODENYUNPK-WDSKDSINSA-N CSCC[C@H](N)C(=O)N[C@H](C)P(=O)(O)O chembl_34 6.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NHSSYWYOXXHOHV-FDLBOYPASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccccc3)S[C@H]12 chembl_34 4.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UZVDDRFCHCXSDS-LVVLPQIWSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccc(C(=O)O)cc4)oc3c2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JCRVASQKYXBXBJ-XMPOMLLBSA-N COc1cc(-c2nc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CN=C(N)N5[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@H](O)[C@@H]5CN=C(N)N5)NC4=O)cc3o2)cc(OC)c1OC chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TWIUAEQVLKLTLR-PIVGFDSJSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(SCC(=O)c4ccccc4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZWNMYJFCJXASKY-GQGDZCEYSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MCYXNPCESIKEEI-AJJYMEPCSA-N CC[C@H]1CO[C@H]2[C@@H]1C[C@H](OCC13C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC1C=C(C(C)C)C34C(=O)O)O[C@@H]2C chembl_34 4.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CRVBYHKHQUATBQ-SUKYPHSASA-N CC[C@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OCC13C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC1C=C(C(C)C)C34C(=O)O)O[C@@H]2C chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IIVDVROKGKVRAD-STQMWFEESA-N CC[C@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NZRIDVDCUMGXBN-OTYXRUKQSA-N C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +XLBHVOITYNRFPI-QPUJVOFHSA-N C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 7.0 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NWWXLBFKXXOEOP-UHFFFAOYSA-N CCCCC(CC(=O)NO)S(=O)(=O)Cc1ccccc1 chembl_34 4.5 [] [] [] gram-negative +FUJSNWGMDYDZLE-UHFFFAOYSA-N c1ccc(-c2ccc(C3(Cn4ccnc4)OCc4ccccc43)cc2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +QBBKCKCXBCFCPK-UHFFFAOYSA-N Clc1ccc(CC2(Cn3ccnc3)OCc3ccccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FCWXRYNRJSCDIN-WPRPVWTQSA-N C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)O chembl_34 5.5 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GAULYAVMEWVYKO-LVVLPQIWSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4cccc(F)c4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XWSRCZHZDYXDDK-QZSDOULMSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)CCNC(=O)OC(C)(C)C)C13C(=O)O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HEJHDZYVUGKFBC-WIHHGXCKSA-N CSc1ccc(CC(=O)OCCC23CC4C(CC[C@H]4C)C4(C=O)CC2C=C(C(C)C)C43C(=O)O)cc1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HEADUFYJGJXJKY-NVICVASASA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2cnc4ccccc4c2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MCYXNPCESIKEEI-SSOUXOFQSA-N CC[C@@H]1CO[C@H]2[C@@H]1C[C@H](OCC13C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC1C=C(C(C)C)C34C(=O)O)O[C@@H]2C chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +BSHIUSGBGBCSSR-FCTFBIDISA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)c(NC(=O)CC[C@H](N)C(=O)O)c1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +PFOBYDJSBBSCGE-CDOVDWRASA-N NCCSc1cncc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4cccc(N)n4)[C@H]3SC2)n1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZCPDJNYYTBMQDW-LBPRGKRZSA-N CC1(C)[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PNUZDKCDAWUEGK-KGPNIALWSA-N N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2Cl)CC12CC2 chembl_34 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VILZNQFXMUPGFD-UHFFFAOYSA-N CCCCC(CC(=O)NO)S(=O)(=O)c1cccc(OC)c1 chembl_34 5.5 [] [] [] gram-negative +XMPVOOLINOFDMN-UHFFFAOYSA-N Clc1ccc(C2(Cn3ccnc3)OCc3ccc(Cl)cc32)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BIOAAXSNIUOSRQ-ICSRJNTNSA-N COC(=O)[C@@H]1C[C@H](NCc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)CN1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WFKBJJMRWYGADC-UHFFFAOYSA-N COC(=O)C1CCN(Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)CC1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PNDNMTDXTWZSAH-MERTXCKOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)S[C@H]12 chembl_34 5.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZJCLZYGJIDYEFE-KPAUDQSISA-N C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)CC[C@@H]2O)cc1O chembl_34 5.0 [] [] [] gram-negative +RXDQYQYBYKEMBQ-BADMUUIESA-N CC(C)=Cc1nc2ccc(C[C@H]3NC(=O)[C@H]([C@@H](C)c4ccccc4)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]4CN=C(N)N4[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)NC(=O)[C@H]([C@H](O)[C@@H]4CN=C(N)N4)NC3=O)cc2o1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LXBFURHGXQBHCJ-GFSIEKGOSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(SCc4ccc(-c5ccccc5)cc4)oc3c2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GYHIFUWFMXPMSO-JKSFDSTDSA-N CC(C)CCCCC(O)C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +SZDYTFWLESPKAK-ZMMXJHIVSA-N CC(C)=CC(=O)OCCC12CC3C(CC[C@H]3C)C3(C=O)CC1C=C(C(C)C)C32C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +SCBRQYALIKAGRM-RKDADARSSA-N CC(=O)CCC(=O)OCCC12CC3C(CC[C@H]3C)C3(C=O)CC1C=C(C(C)C)C32C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OOIACMNOROKNPB-OGMJETIQSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)Cc2ccc(Br)o2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CPZFXHJXJMWOHV-UVGINEMSSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)[C@H]4OC[C@@H](C)[C@H]4[C@@H]2O)C13C(=O)O chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RBNXRBVJRSVGDO-UHFFFAOYSA-N NC(=O)C(NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GYHXCOACYPEQAR-YZIJSXBWSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ICEUMJPAMUZPEV-OQPBUACISA-N CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ABONBPPQUQZVNH-QPUJVOFHSA-N C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2CCF chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JPKXWJYRVJVZOY-CYBMUJFWSA-N N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC12CC2 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PNUZDKCDAWUEGK-WXHSDQCUSA-N N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@H]4C[C@H]4F)c3c2Cl)CC12CC2 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JKIKEPNBNHAHQE-UHFFFAOYSA-N Fc1ccc(C2(Cn3ccnc3)OCc3ccccc32)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SRWHPWFUWXNUSV-UHFFFAOYSA-N OC1OC(Cn2cncn2)(c2ccc(Cl)cc2)c2ccccc21 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BQZCHVNMHIDVMF-HEVIKAOCSA-N CCCOc1c2cccc1Cc1cc3cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C(=O)N[C@@H](C)C(=O)NCCNCCNC(=O)[C@H](C)NC3=O chembl_34 5.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BQZCHVNMHIDVMF-KKLWWLSJSA-N CCCOc1c2cccc1Cc1cc3cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C(=O)N[C@H](C)C(=O)NCCNCCNC(=O)[C@@H](C)NC3=O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LHRZVRCDLCRLPW-VDKKCZOESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H](n2ccc(C=O)c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YQYJSBFKSSDGFO-IIHALWDASA-N CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O chembl_34 4.5 6.0 [] [] ['Terpenoids'] gram-negative +PJQWDWHZHHVFNC-LVVLPQIWSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccc(Br)cc4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PSGRDWUCMSGFDT-LOBWNANLSA-N NCCSc1nccc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4cccc(N)n4)[C@H]3SC2)n1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NVAWPPGMSCPLSJ-QGHHPUGFSA-N C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BKLWFIKTPMCAMN-MNOVXSKESA-N CCNC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +WDSJGOJNPHMDKA-WRWORJQWSA-N C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2CCF chembl_34 6.0 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +WXJQZNMLEANKKA-BJOHPYRUSA-N C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RHXKOYDLBWEQOR-LWHSLWHQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 gram-positive +BMBMREOQXURANF-UHFFFAOYSA-N CC(C)(C)C(=O)OCn1nnc(-c2cccnc2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OLWDKMYRCUIZFF-UHFFFAOYSA-N COC(=O)C1CCCC(Nc2[nH]nc3cccc(OCc4ccccc4)c23)C1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PUPZNJUAEAFOOE-XPUUQOCRSA-N C[C@@H](NC(=O)[C@@H](N)Cc1cccs1)P(=O)(O)O chembl_34 5.0 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DDRWAPSLFUVBJE-PWVDTXNTSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cncc4ccccc34)S[C@H]12 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +MZBQFSCOQPYVFD-PUQNFTFYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cnccn3)S[C@H]12 chembl_34 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NGSRLTSVOTUMKD-ZKVKIDQDSA-N C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 6.0 6.0 [] [] ['Terpenoids'] gram-positive +LYYSLKSNJXEKKK-MZQRWSDZSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccccc4OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)oc3c2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YZOBPHJUADVPCY-NKCQOUMNSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(SCc4ccccc4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UARXIHHRTYOESR-UPRLUYEASA-N NCCSCc1nnsc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FTGMDTQIZXVTPO-MGPLVRAMSA-N C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QGPKADBNRMWEQR-MRVPVSSYSA-N N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +JRYUAVAYESKHSZ-XGVGIWRASA-N CC(=O)O[C@H]1C[C@@]2(C)C(CC(O)[C@H]3[C@@]4(C)CCC(O)C(C)C4CC[C@@]32C)[C@@H]1[C@H](CCCC(C)C)C(=O)O chembl_34 5.0 5.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +JKKBPRKOAWXEMP-UHFFFAOYSA-N CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(Br)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YXYUCGITAGFKSB-UHFFFAOYSA-N Oc1cc(NCCCNC2CCNc3c(Br)cc(Br)cc32)nc2ccccc12 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WLSBTGZKERNUCU-UHFFFAOYSA-N c1ccc(C2(Cn3ccnc3)OCc3ccccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RANIOIWBSOZYOW-UHFFFAOYSA-N CCOC(=O)CCCNc1[nH]nc2cccc(OCc3ccc(C(C)(C)C)cc3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PWSCBDGDOLMHFP-GQCTYLIASA-N Clc1cccc(-n2nc(C3CCNCC3)cc2/C=C/c2c[nH]c3ccc(Cl)cc23)c1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NEGOVXNQUYYJMS-UHFFFAOYSA-N O=c1on(CO)c2ccccc12 chembl_34 4.0 5.0 [] [] [] gram-negative +WPCOBVVKSMAEAI-XAMCCFCMSA-N C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)P(=O)(O)O chembl_34 5.5 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IOMMASNQPJYSEU-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)CC1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MRLBPFGHTJWKGZ-WDSKDSINSA-N C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])P(=O)(O)O chembl_34 5.0 5.0 gram-positive +HAHIKQFQWLUUEJ-IZBQCXFTSA-N CCCOc1c2cccc1Cc1cc3cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCNCCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC3=O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CTBDONOIPCFUAR-FLGMMNNFSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4cccc(C(C)(C)C)c4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KSVLXAYMRSHUEY-ZVJICRCLSA-N CCCCCCC(=O)C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +SXUPABLZZAGAEC-XVBBRMDRSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(=O)CCc2ccccc2)[C@]13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +REMMRMMQUKNHTE-ONHDOMIWSA-N C=Cc1ccc(C(=O)OCCC23CC4C(CC[C@H]4C)C4(C=O)CC2C=C(C(C)C)C43C(=O)O)cc1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NWQLFPJDJXDFIF-XERFOLDFSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2ccc(Cl)cc2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UMSYQURYUZUJHN-MWIAZAOPSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@@H]4OC[C@@H](C)[C@@H]4[C@@H](C)O2)C13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZHRBGDVPKQLWDH-DLCPLTODSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCC(=O)O)c2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BRPOVUNVTUCYNN-KBPBESRZSA-N CC[C@H]1[C@@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PAQVRNMMHIDARH-PBHMPTJCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 gram-positive +FATPFAGWNCRHPU-UHFFFAOYSA-N CC(C)(C)C(=O)OCn1nnc(-c2cnccn2)n1 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +LNDZQOCPDSKPRL-UHFFFAOYSA-N O=C(O)c1cn(-c2ccccc2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BHAYDBSYOBONRV-IUYQGCFVSA-N C[C@H](N)C(=O)N[C@@H](C)P(=O)(O)O chembl_34 5.5 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZFJMRVGXWCJCRH-BAPSXEBOSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccc(-c5ccccc5)cc4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MKANDICJBVWDOV-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)c(F)c2)C(=O)O1 chembl_34 1.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZZXXIBWXPIMIJQ-KSIYFYGESA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)Cc2ccco2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +JWLWQCLAHFIOMF-DMPAQMDRSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@H]4[C@H](OC[C@@H]4C(C)C)[C@@H](C)O2)C13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IAUWQIMPEWNPLR-HNNYXXOWSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(OCC(=O)NCCN)cc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN.Cl chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DERNZEIDLSNLQL-LOBWNANLSA-N COc1nc(CSCCN)c(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4cccc(N)n4)[C@H]3SC2)s1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BRHHKNBFIPEGTK-BQBZGAKWSA-N CCCSC[C@H](N)C(=O)N[C@H](C)P(=O)(O)O chembl_34 5.5 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SSFYZLAWGOFAOC-UHFFFAOYSA-N CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)CC1 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IQTNEKZMPJBRIQ-JARFTNTQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3c(I)cc(Cl)c4cccnc34)S[C@H]12 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +KIFOOZXIDKFEPQ-JKPXUNGFSA-N CCCCCCC(O)C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HPEOGSLDVHROSH-CDOVDWRASA-N Cc1nc(CSCCN)c(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4cccc(N)n4)[C@H]3SC2)s1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LTYHVZKKAHOLFU-RMLUDKJBSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JOAZJOVQDQAYPR-DYJFBUQCSA-N CC(=O)O[C@H]1C[C@@]2(C)C(CC(O)[C@H]3[C@@]4(C)CCC(O)C(C)C4CC[C@]32C)C1[C@H](CCC=C(C)C)C(=O)O chembl_34 8.0 4.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ZIHRXQGOGSXZRF-UHFFFAOYSA-N CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1 chembl_34 5.5 [] [] [] gram-negative +SQIUCETXNXHTSW-UHFFFAOYSA-N CCCCC(CC(=O)NO)[S+]([O-])c1ccccc1 chembl_34, spark 4.5 5.0 gram-negative +AQOOHFNULDBPND-UHFFFAOYSA-N Clc1ccc(C2(Cn3ccnc3)OCc3ccccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DQRZMLXBRRQWCR-UHFFFAOYSA-N CC(=O)OCn1oc(=O)c2ccccc21 chembl_34 5.0 4.0 [] [] [] gram-positive +FGMXJVCMMKCMCM-SCQSHYEUSA-N CCCCCCC(N)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 4.0 ['Dipeptides', 'Pyrimidine nucleos(t)ides'] ['Nucleosides', 'Small peptides'] ['Amino acids and Peptides', 'Carbohydrates'] fungi +GUBSZZSMIQMSKR-WDSKDSINSA-N C[C@@H](NC(=O)[C@@H](N)CCS(C)(=O)=O)P(=O)(O)O chembl_34 4.5 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UUYUMODSYKGCNY-FXQIFTODSA-N CNCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)P(=O)(O)O chembl_34 7.0 8.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BARJVYSQCSRRAT-LIEFSGRHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccnc3)S[C@H]12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YILYMIPTRHJLQO-PHNQTDPPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](n2cccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PFHRBIGZAKTEQP-RTDOEKMRSA-N C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)CCC[C@@H]2O)cc1O chembl_34 4.5 [] [] [] gram-negative +HRSUAIMABSPASI-XYKVQGINSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccc(OCc5ccccc5)cc4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YASYJPVDDVXERW-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 7.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VPPYDZAPANKYRV-AHHFWOFHSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2ccc(Cl)nc2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RUYFZVMHYGRJKH-MXEDCDSOSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@H]4[C@H](OCC4(C)C)[C@@H](C)O2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +FBEPUYDDOCDHQO-BGZQYGJUSA-N NCCSCc1nsc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4cccc(N)n4)[C@H]3SC2)n1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QZPUTEPHHRWBSP-DWVKKRMSSA-N NCCSCc1csc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4cccc(N)n4)[C@H]3SC2)n1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JOXAVGLMHKTDEC-DWVKKRMSSA-N NCCSCc1ncsc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OFMQQLSUVUSACL-STQMWFEESA-N CC[C@H]1[C@@H](O)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AUJKWLGOXRSXRX-JVXZTZIISA-N C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +NLOLEHGTOFVKSZ-MOPGFXCFSA-N CC(C)(C)c1ccc(COc2cccc3[nH]nc(CN[C@H]4CN[C@H](CO)C4)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NHVIAZBTPNZJGS-SRVKXCTJSA-N CCC[C@H](NC(=O)CNC)C(=O)N[C@@H](CCC)C(=O)N[C@H](C)P(=O)(O)O chembl_34 6.0 7.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +GKMYXDCQHPQPAM-AJNGGQMLSA-N CCC[C@H](NC)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCC)C(=O)N[C@H](C)P(=O)(O)O chembl_34 6.0 6.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UCSJYZPVAKXKNQ-HZYVHMACSA-N CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O chembl_34, spark 5.0 5.0 5.5 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +SNFBHFMPLWKIIE-VCZCTPPBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc4c(ccc5ccccc54)c3)S[C@H]12 chembl_34 6.5 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VHVNEBNUXHPYSE-ZOURBZSPSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccccc4)oc3c2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DLXZWZZIARHTNR-RKDADARSSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)C2CCC2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PXIBGEWGFHVBFI-PUQJWPPCSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2cccc(C#N)c2)C13C(=O)O chembl_34 6.0 fungi +AMQDKHJXRHMUNX-UHFFFAOYSA-N COCCOCCOCCN1CC23C4=C5C6=C7c8c9c%10c%11c%12c%13c%14c(c2c2c%15c%16c%17c%18c%19c(c5c5c%20c%21c%22c%23c(c8C%22C65)c%10c5c%11c6c%13c8c(c%15%14)c%16c%10c%18c%11c(c%20%19)c%21c%13c%23c5c5c%13c%11c%10c8c65)C%17C42)C%12C9C73C1COCCOCCOC chembl_34 3.0 acid-fast +NGKGNVFPCYIZSP-HQGGCZRKSA-N NCCSCc1nc(Cl)sc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YOOPUWCVJGWDKO-RZZBAAJHSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)CN)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +OMTWYMFPRWCQCA-ZCAMTNGNSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)CCN)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WCVHBNVZOFKKKL-LZVRBXCZSA-N C[C@H]1N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)O chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LTKJYAIGZNODLF-LBPRGKRZSA-N CC1(C)[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ORHUFIOIUIPUTP-JVXZTZIISA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +FLTWGKOEBFSARR-WRWORJQWSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@@H]3C)c(Cl)c21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UNLFOWWEZQHCHX-UHFFFAOYSA-N CCCC(CC(=O)NO)S(=O)(=O)c1ccccc1 chembl_34 4.5 [] [] [] gram-negative +WGWSSVWCYUGZKK-QYUXJGFFSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CO)[C@H](C)[C@H]12.[K+] chembl_34 7.0 6.0 gram-positive +JUKAIMWHPBUTCM-XCDQGSAISA-N C[C@@H](NC(=O)[C@@H](N)CC[S+](C)[O-])P(=O)(O)O chembl_34 5.0 5.0 gram-positive +CULTUBRUYXBALH-PUQNFTFYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cnccn3)S[C@H]12 chembl_34 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MPPDXGJMXWETEG-PWVDTXNTSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cnc4ccccc4c3)S[C@H]12 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TUNUBNGBSBFMMM-FIYMWBDKSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)CN(C)C)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +XRLJRQHJRLKTJB-UHFFFAOYSA-N CCCCC(CC(=O)NO)[S+]([O-])c1ccc(OC)cc1 chembl_34 6.0 gram-negative +XAYUUSHBNSHYDL-UHFFFAOYSA-N CCCCCCS(=O)(=O)C(CCCC)CC(=O)NO chembl_34 4.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +KTTFWSDABDURHY-UHFFFAOYSA-N CNC(=O)OCn1oc(=O)c2ccccc21 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +VXOZZABUOXGKNI-WHFBIAKZSA-N CSC[C@H](N)C(=O)N[C@H](C)P(=O)(O)O chembl_34 5.5 7.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ILTBIGOPQQJDSC-AJNGGQMLSA-N CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@@H](NC)C(C)C)C(=O)N[C@H](C)P(=O)(O)O chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YXAVKPRRMACMGR-YUMQZZPRSA-N CNCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O chembl_34 6.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KRTSOBVCKXYKLO-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PISZEUMDOSVQBR-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccccc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YILYMIPTRHJLQO-AIVRPSHGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H](n2cccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RUVWSIGAINFKPQ-ARYHFXRSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](n2ccc(O)c2C(=O)OC(C)(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LTPFWOWBNZVSLG-JYOPEWBISA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DEGLCERWSSJYCO-UHFFFAOYSA-N O=C(CO)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 4.0 [] [] [] gram-positive +UCIKBTPUGRHZEL-YZIJSXBWSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DOSMIATXZHEKIE-DJSWYKJWSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)CCCCN)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FGMMTZVNYCHRAY-GLEZIHRCSA-N C[C@@H]1[C@@H](O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JWPUZQNFSLTWFP-WRWORJQWSA-N C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +SPLASNJPKRQCNT-UHFFFAOYSA-N CCCCC(CC(=O)NO)[S+]([O-])c1ccc(Br)cc1 chembl_34 6.0 gram-negative +TUUMURVUDGZZQZ-GFCCVEGCSA-N CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1 chembl_34 4.0 6.0 [] [] [] gram-negative +MINDHVHHQZYEEK-HBBNESRFSA-N C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34, coadd_03_01-02-2020, spark 7.0 5.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +DALKNWOUCFIPJF-JCENJWCMSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)C[C@H]12.[Na+] chembl_34 6.5 7.0 gram-negative +RJLDOMZTZILLOI-UHFFFAOYSA-N Clc1ccc(C2(Cn3ccnc3)OCCc3ccccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VPAQLZGHJBLSHL-UHFFFAOYSA-N CSCC(=O)c1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QCUDJDUUJFVRSC-UHFFFAOYSA-N COC(=O)C1CCCC(Nc2[nH]nc3cccc(OCc4ccc(Cl)cc4)c23)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SSJLUSIMWYIGPH-FLGMMNNFSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccc(C(C)(C)C)cc4)oc3c2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SVMMBPOEZXWRRV-XYKVQGINSA-N Cc1ccc(Oc2ccc(-c3nc4ccc(C[C@H]5NC(=O)[C@H]([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4o3)cc2)cc1 chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JXEWVLUMGXVMPQ-SSMYVRQDSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(O)C#CCC2CCCC2)[C@]13C(=O)O chembl_34 6.0 fungi +NZTKQJNEXWXGLT-HEIMESQLSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2ccc([N+](=O)[O-])cc2Cl)C13C(=O)O chembl_34 4.0 fungi +MRWGDKAZJARYTL-LNBHETCXSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@H]4[C@H](OC[C@@H]4C)[C@@H](C)O2)C13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZXPMETHCSWOYBQ-GZFQWWRCSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(OCC(=O)N(C)C)cc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +PBUJESSXFZKEIZ-ZCAMTNGNSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)CNC)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SAANWVKNDURBOZ-WRWORJQWSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(CCF)c2c1F chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +TUUMURVUDGZZQZ-UHFFFAOYSA-N CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1 chembl_34, spark 4.0 4.5 [] [] [] gram-negative +DMWCYVXMKJIAHW-UHFFFAOYSA-N O=C(CC(c1ccco1)S(=O)(=O)c1ccccc1)NO chembl_34 4.5 [] [] [] gram-negative +UCDKKMKMEFZMSH-KHIAQWRWSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)S[C@H]12.[Na+] chembl_34 6.0 6.0 gram-positive +NUILHQJLUZYOEI-UHFFFAOYSA-N Cc1ccccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZVJXTBUWGOBDRM-IMJSIDKUSA-N C[C@@H](NC(=O)[C@@H](N)CF)P(=O)(O)O chembl_34 4.5 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XCLJRCAJSCMIND-JCTYMORFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CPZFXHJXJMWOHV-WGPDTGEMSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)[C@H]4OC[C@H](C)[C@H]4[C@@H]2O)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IYTSCCUUPASRHE-UHFFFAOYSA-M COCCOCCOCC1C23C4=C5C6=C7C8c9c(c%10c%11c%12c%13c%14c%15c(c4c4c%16c%17c%18c%19c%20c(c6c6c%21c%22c(c%23c9c%11c9c%23c%11c%22c%22c(c%20%21)c%19c%19c%17c%17c(c%15%16)c%14c%14c%12c9c9c%11c%22c%19c%17c%149)C68)C5C4%18)C2C%10%13)C73C[N+]1(C)C.[I-] chembl_34 4.0 acid-fast +XGJKZONJMINWHU-ILMVUPPZSA-N CNc1ncnc2c1ncn2[C@@H]1C[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O chembl_34 6.0 [] [] ['Alkaloids'] fungi +ORHUFIOIUIPUTP-MADCSZMMSA-N C[C@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RYQVLZBJPPLTRD-WRWORJQWSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@@H]3C)c(F)c21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MGBPVANPCHUGII-RMLUDKJBSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1Cl chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JOAZJOVQDQAYPR-PUVUULMHSA-N CC(=O)O[C@H]1C[C@@]2(C)C(CC(O)[C@H]3[C@@]4(C)CCC(O)C(C)C4CC[C@@]32C)C1[C@@H](CCC=C(C)C)C(=O)O chembl_34 5.0 4.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +RSQAKYTWULYVRE-UHFFFAOYSA-N Clc1ccc(C2(Cn3ccnc3)OCc3ccccc32)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IPEHBUMCGVEMRF-UHFFFAOYSA-N NC(=O)c1cnccn1 chembl_34, spark 4.5 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +OZKHHBXCZYWMMN-UHFFFAOYSA-N COC(=O)C1CCCC(Nc2[nH]nc3cccc(OCc4ccc(C(C)(C)C)cc4)c23)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JPFWJDMDPLEUBD-KMOPCTDWSA-N NC(=O)OCC(O)C(O)C(N)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2cc(C(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 3.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +CSVQINCYMZVHDD-UHFFFAOYSA-N CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +DLVSBGSGZWDXHJ-JPRWIHHQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cncc(Cl)c3)S[C@H]12 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CLKOFPXJLQSYAH-NXKKORMHSA-N CC[C@H](C)[C@@H](N)C1=N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(=O)N[C@@H]2CCCCNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc3c[nH]cn3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN)NC2=O)[C@@H](C)CC)CS1 chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MVINOLJLBJYLSP-VDHHPTJPSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2ccc4c(c2)OCO4)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HCEIVIYEVRQRDA-KQUDGDNTSA-N NCCSc1nccnc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LAQGNGXQAAJPTC-MADCSZMMSA-N C[C@H]1[C@@H](O)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +WVZZALQGSXSJLB-UHFFFAOYSA-N CCCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1 chembl_34 6.0 [] [] [] gram-negative +TUUMURVUDGZZQZ-LBPRGKRZSA-N CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1 chembl_34, spark 4.5 [] [] [] gram-negative +HXYAFIKGAHUOHV-UHFFFAOYSA-N CCc1cc(I)c2c(c1)C(NCCCNc1cc(=O)c3ccccc3[nH]1)CCN2 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WBZMMPWGSHATEA-ASLUWRNVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCC2CC(c3cnc4ccccc4c3)=NO2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 gram-positive +NESVCOHSALEVGL-UHFFFAOYSA-N COC(=O)C1CCCN(Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ISVNOPDHAFLBFT-VCZCTPPBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc4ccc5ccccc5c4c3)S[C@H]12 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UOSPDFYXOMWYMW-OHVVGQQWSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(O)CC2CCCCC2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YFXTYIKAIIFHLJ-HQGGCZRKSA-N NCCSCc1nc(N)sc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JTQLMUFIPBXBCB-NEPJUHHUSA-N CCNC[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +FGAPXYWEQVSGDJ-JVXZTZIISA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +LHXQETXIGGEBOK-QUBYGPBYSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c2c1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RWLVWOKJQQWZFY-WRWORJQWSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@@H]3C)nc21 chembl_34 6.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +NSDYJDCKWMOUKD-UHFFFAOYSA-N O=c1cc(NCCCNCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +DLYVVKGXTWHBDG-UHFFFAOYSA-M O=C([O-])C1=C(COC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)SC2CC(=O)N12.[Na+] chembl_34 6.0 7.0 gram-negative +XBYSYMUGPFLZOR-UHFFFAOYSA-N CC(C)(C)C(=O)OCn1nnnc1-c1cnccn1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +OYUQYRJYOXLEBN-UHFFFAOYSA-N CCOC(=O)C1CCCN(Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AFUYHVGHOMOIJA-ALCCZGGFSA-N COC(=O)C1CCCC(NCc2cc(/C=C\c3ccc(Cl)c(Cl)c3)[nH]n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PLKKWDFDUXFAGZ-UHFFFAOYSA-N O=C(NO)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 4.0 [] [] [] gram-positive +YAOWQDFBGFSREO-XDIYAKPXSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)c(NC(=O)CCN)c1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCNC(C)=O.Cl chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VZZJOONOWFZKHA-PVFJZINBSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +XPJJUAPQNYIIHV-FIYMWBDKSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)CCCN)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BYUOTYDQGYSLFD-ISVAXAHUSA-N C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +BIOAAXSNIUOSRQ-QUCCMNQESA-N COC(=O)[C@@H]1C[C@@H](NCc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)CN1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JBAGDBFXESATDF-VGWMRTNUSA-N CCC[C@H](NC(=O)[C@H](CC(C)C)NC)C(=O)N[C@@H](CCC)C(=O)N[C@H](C)P(=O)(O)O chembl_34 5.5 6.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LPPYENHANXVMHL-WDSKDSINSA-N C[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)P(=O)(O)O chembl_34 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HHKNUDGMOUMHMK-CGHHKMEASA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccc(N(C)C)cc4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HCPUHAOZHFWUPM-KBFIXCHYSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(NC4O[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@@H]4COC(=O)c4ccccc4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IAWVVXKHKRTWNN-NNPIVURZSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)Cc2csc4ccccc24)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +BVOWFNBXEWPZKR-BGDKJYDBSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCN)c2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LCGFNFXTGZFGAN-OOBLCDADSA-N NCCCSc1nsc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4cccc(N)n4)[C@H]3SC2)n1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JTSCMWZLYPCAFU-WRWORJQWSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(CCF)c2c1Cl chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +CTPINBXEXWJVAL-VSJXDHADSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)S[C@H]12.[Na+] chembl_34 7.0 6.5 gram-positive +KULYBHGWCZJSSF-UHFFFAOYSA-N CC(C)(C)C(=O)OCn1nnnc1-c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HRHLLMPGNLMXLA-UHFFFAOYSA-N CSCC(=O)c1cnccn1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +YJQPYGGHQPGBLI-KGSXXDOSSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C chembl_34, spark 6.0 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OXFPVDONXMKJQB-UHFFFAOYSA-N O=C(O)c1c(=O)c2cc(F)c(N3CCNCC3)cc2n2c1sc1ccccc12 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LQUKWTCDEQXJKA-SSMYVRQDSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(O)CCC2CCCCC2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KDVYPFHVMGVZMR-JKPXUNGFSA-N CCCCC#CC(O)C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +MQDVQACAJARLJR-YIJFEYSDSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2ccccc2)C13C(=O)O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +JZCPUYOTAZGVQJ-QPUJVOFHSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C(C)(C)C)c2c1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HZNHAZTUWSJJHM-RMLUDKJBSA-N C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LUHJAOVICRNTRC-UHFFFAOYSA-N CCCCC(CC(=O)NO)S(=O)(=O)C1CCCCC1 chembl_34 5.0 [] [] [] gram-negative +WKTMGHWFQHODTC-UCTJEMIPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCc2ccc(-c3cccnc3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +SHCMKAOIBGVRDQ-CJVSPDNOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCC2CC(c3ccccc3)=NO2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 gram-positive +GNBPAYQJFADJDZ-UHFFFAOYSA-N CSCC(=O)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KYUPTIIIAJSSIF-UHFFFAOYSA-N CNCc1n[nH]c2cccc(OCc3ccc(C(C)(C)C)cc3)c12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PLSWPGCYLNQKDB-UHFFFAOYSA-N COC(=O)C1CCCC(Nc2[nH]nc3cccc(OCc4ccc(Cl)c(Cl)c4)c23)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WJSZAIPPZDZZDV-IMJSIDKUSA-N C[C@@H](NC(=O)[C@@H](N)CS)P(=O)(O)O chembl_34 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RUVWSIGAINFKPQ-ZYPJHDIKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H](n2ccc(O)c2C(=O)OC(C)(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XOWPLIWTGFHDCN-SSMYVRQDSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(O)C#Cc2ccccc2)[C@]13C(=O)O chembl_34 7.0 fungi +VKOMWZFRODGSKR-BKSODZDSSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +FHMNWPADHFQSFN-UBZZUXFYSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(OCC(=O)NCCCn2ccnc2)cc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN.Cl chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VBCIDRUAFSBLGA-LZVRBXCZSA-N C[C@H]1N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)N chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SNOOXKXUXXOBMH-NUWZDZSJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCc2ccc(-c3cnccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 8.0 5.0 gram-positive +KBPRQNVYXNBBKV-JKSFDSTDSA-N CC(C)CCC#CC(O)C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +IXXZNOWGVJKOSV-PUQJWPPCSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2ccc(C#N)cc2)C13C(=O)O chembl_34 5.0 fungi +QLFUBEFOSXEZGG-CRWXIFFSSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2cncc(Br)c2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CFIZJRDKLGUEHR-BMVZHJDISA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)c(NC(=O)[C@H](N)CO)c1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KTAZPGCENAAJIN-BGZQYGJUSA-N NCCSCc1nnsc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RIOGVIQKOGHAMY-ZJUUUORDSA-N C[C@@H]1[C@@H](CN)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LAQGNGXQAAJPTC-KRTXAFLBSA-N C[C@@H]1[C@@H](O)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LTDOHCZUKCZDEQ-BJOHPYRUSA-N C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IECPWNUMDGFDKC-WPWUANBQSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC(O)[C@H]3[C@@]4(C)CCC(O)C(C)[C@@H]4CC[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 8.0 5.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +FZJQRMUFMZVINJ-UHFFFAOYSA-N CC(C)(C)C(=O)OCn1nnc(-c2ccncc2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NLOLEHGTOFVKSZ-OALUTQOASA-N CC(C)(C)c1ccc(COc2cccc3[nH]nc(CN[C@@H]4CN[C@H](CO)C4)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DUDFTSRVUFWNCL-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XCLJRCAJSCMIND-HEYQMJFYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@@H](N)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UFXWQFFACULLLP-XERFOLDFSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2ccc(I)cc2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +LTLDDYQPSWDOBJ-UNEDFBIISA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ISKRXKLHQHUGBF-BJOHPYRUSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PNUZDKCDAWUEGK-KGYLQXTDSA-N N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@H]4C[C@H]4F)c3c2Cl)CC12CC2 chembl_34 7.0 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XJLATMLVMSFZBN-VYDXJSESSA-N CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C chembl_34, spark 4.5 4.75 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +KQKDCBQCIJBMQV-HQEYNUMISA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@H](C)[C@H]12.[K+] chembl_34 6.0 7.0 gram-negative +GOSBTNAVJZLIJU-BQBZGAKWSA-N C[C@@H](NC(=O)[C@@H](N)CCCCN=C(N)N)P(=O)(O)O chembl_34 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UFIUCRBXZKYMHH-XODWSEBVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc4ccccc4c3)S[C@H]12 chembl_34 5.5 [] [] [] gram-positive +JJFFXHDRXZCGAG-GNQYKQSWSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccco4)oc3c2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NKCUCWKVCBHCJC-SPSUVUHCSA-N CC(C)CCC(O)C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +QKRQIMVHFKMGOM-NFHGHODNSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)Cc2ccc(N(C)C)cc2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IQIUMRRNNDYJMD-TWILDZARSA-N CSc1ccc(C(=O)OCCC23CC4C(CC[C@H]4C)C4(C=O)CC2C=C(C(C)C)C43C(=O)O)cc1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RFHAOTPXVQNOHP-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F chembl_34, coadd_03_01-02-2020 5.0 5.0 6.0 6.0 [] [] ['Alkaloids'] fungi +FWYDBSQFWKVUJE-QUJFDNLYSA-N NCCSCc1ccccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZJGITNADYYGWKH-OPIJAOTLSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)CO)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SRARXCHQSVPOQC-KZJANSITSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)[C@@H](N)CCCN)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +AEGBDHPHKYWPSA-UHOVJUMYSA-N CCCC[C@@H](C(O)C(=O)NO)[S+]([O-])c1ccccc1 chembl_34 4.5 gram-negative +RBDKKDYHWXBVOV-GWUHTVCJSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCc2ccc(-c3csnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +ARIXWPAHBVNAIR-HIQLJADVSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CO)S[C@H]12.[Na+] chembl_34 7.0 5.0 gram-positive +OQUMXKSLIFCBJZ-UHFFFAOYSA-N COC(=O)C1CCCC(Nc2[nH]nc3cccc(OCc4ccc(F)c(F)c4)c23)C1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RJQXTJLFIWVMTO-TYNCELHUSA-N COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O chembl_34, spark 5.5 4.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FUOMMLDFENOIIL-ZQKMQMCGSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(=O)CC2CCCCC2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YPLNVRHCCUAARX-PJOPWXIVSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(O)C#CCC2CCCCC2)[C@]13C(=O)O chembl_34 7.0 fungi +WQYDYSWHSVEYGN-NFHGHODNSA-N CCCOc1ccc(C(=O)OCCC23CC4C(CC[C@H]4C)C4(C=O)CC2C=C(C(C)C)C43C(=O)O)cc1 chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +GQHFRVXYWJJTDO-OHNBGRQZSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2cccnc2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +SMVMNUMZZOVMDR-UHFFFAOYSA-N O=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 4.0 [] [] [] gram-positive +BYUOTYDQGYSLFD-SDBXPKJASA-N C[C@H]1[C@@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +KCDGHRIKVMOLKL-IMTBSYHQSA-N C[C@H]1[C@H](N)CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +AZEFBYIZWQIOGR-QPUJVOFHSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@@H]3C)cc21 chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BZSUCQFRJMFRIV-UHFFFAOYSA-N CCCCC(CC(=O)NO)[S+]([O-])c1cccc(OC)c1 chembl_34 6.0 gram-negative +SITXHAVZQRLLMP-SOFGYWHQSA-N COC(=O)C1CCCC(NCc2cc(/C=C/c3cn(C)c4ccc(Cl)cc34)[nH]n2)C1 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HXXNAOQTGHTARJ-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YTJJOUFINPVXSX-LIEFSGRHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cccnc3)S[C@H]12 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NXZWHSGZEJJBHY-CWYJFFCXSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4cccs4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PEJLCJCBHPAWPO-BJFXDICMSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(-c4ccc5c(c4)-c4ccccc4C5)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SFKUYGVRZVFECM-NYLGIGLZSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UUXDBRYIANXDRI-SUVWLXABSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)c(NC(=O)[C@H](N)Cc2c[nH]cn2)c1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QKPZPCLTOCTUOP-BBRMVZONSA-N CC[C@H]1[C@@H](O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WDHVZJMIULXIBY-UHFFFAOYSA-N CCCCC(CC(=O)NO)[S+]([O-])c1ccc2ccccc2c1 chembl_34 6.0 gram-negative +WZLDDHRSDSYVLO-UHFFFAOYSA-N c1ccc(C2(Cn3ccnc3)SCc3ccccc32)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +SDGBHTMZABFFJU-UHFFFAOYSA-N O=C(Oc1cc(=O)oc2cnccc12)c1ccccc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +DZMLWDRXHPVPGK-UHFFFAOYSA-N c1ccc(COc2ccc(-c3cc(C4CCNCC4)[nH]n3)cc2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AGKXRBAYJBHVLK-UHFFFAOYSA-N COC(=O)C1CCCC(NCc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GZTJNBSWMKYEIE-SZAJEQTQSA-N CCCCCCCCCCC(N)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 4.0 [] [] [] fungi +YWZIODCWLMCMMW-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QRXWMOHMRWLFEY-UHFFFAOYSA-N NNC(=O)c1ccncc1 chembl_34, spark 4.0 4.0 7.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IZQBQSSCXMWJBY-BCRBLDSWSA-N CCCOc1c2cccc1Cc1cc3cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C(=O)N[C@@H](C)C(=O)NCCN(C(=O)OC(C)(C)C)CCNC(=O)[C@H](C)NC3=O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SKQNBBKLALGGCZ-PKHIMPSTSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn6c5c4OCC6C)CC3)c(F)c2)C(=O)O1 chembl_34 1.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MRHWVBNJEKNBCY-OHNBGRQZSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)C2CCCC2)C13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MRWGDKAZJARYTL-NCQMWIKDSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@H]4[C@H](OC[C@H]4C)[C@@H](C)O2)C13C(=O)O chembl_34 8.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UMSYQURYUZUJHN-ULNUMJQQSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@@H]4OC[C@H](C)[C@@H]4[C@@H](C)O2)C13C(=O)O chembl_34 8.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +SNFBKZNBHQDMFE-VFYRPSQSSA-N NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CFCYTEUETQNNHM-OTYXRUKQSA-N CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +FNYQALWNSAGHJV-CVJBHZAOSA-N C[C@H]1N(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@]1(C)N chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SUAJRQCEUOCGFY-JTDJYLJUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCc2ccc(-c3csnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 gram-positive +AFFYNHDAUHLCSP-UHFFFAOYSA-N Clc1ccc(C2(Cn3cncn3)OCc3ccccc32)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +SOLADHUNVIQDNM-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WXHKIRNBDGUUMP-FDLBOYPASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccccc3)S[C@H]12 chembl_34 5.5 [] ['Phenolic acids (C6-C1)', 'β-lactams'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OJIDHJLYRQQCMJ-CQNGOPKTSA-N CC(C)CCOCCC12CC3C(CC[C@H]3C)C3(C=O)CC1C=C(C(C)C)C32C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RHXWDMANWNEVNN-KOLSJAJHSA-N N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@H]4C[C@H]4F)c3c2Cl)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +PNUZDKCDAWUEGK-UHTWSYAYSA-N N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2 chembl_34 7.0 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DBBYZCJEUFNBQJ-UHFFFAOYSA-N O=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)NO chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XHEXDWWNNBFRFC-UHFFFAOYSA-N Clc1ccc(C2(Cn3ccnc3)OCc3c(Cl)cc(Cl)cc32)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +WOUDXEYYJPOSNE-ZZKLTDFHSA-N C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O chembl_34 3.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MMXJDCIQIPYFKU-CVXCSZERSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(SCC(=O)c4ccc(Cl)cc4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WGZDHZWNUSRLOQ-XVBBRMDRSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(=O)CCC2CCCCC2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DJAJSXXQEYHRGL-DMQJWZRHSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)CNC(=O)OC(C)(C)C)C13C(=O)O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PESZDBFYYZZLPN-UNCZFCRKSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2ccco2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YIJXUKFDZCRZIC-WUFKDKHISA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@@H]4OC(C)(C)O[C@@H]4[C@@H](C)O2)C13C(=O)O chembl_34 8.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RQPXBQZTCNUBTF-ZCMAEXAZSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCNC(C)=O chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LDTQREJALRKSCG-SVGQPYCESA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C)C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCC(=O)N3CCNCC3)c2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +AEGBDHPHKYWPSA-KMXRQWDNSA-N CCCC[C@H](C(O)C(=O)NO)[S+]([O-])c1ccccc1 chembl_34 6.0 gram-negative +TVHBPICSWTVPMZ-YUMQZZPRSA-N CCC[C@H](NC(=O)[C@H](C)NC(=O)CNC)C(=O)O chembl_34 5.5 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KEIBPZLRGULPRB-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FTTHYNCZMOOTAC-ZOZYJAGTSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc3nc(C=C(c4ccccc4)c4ccccc4)oc3c2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YBILMIDCJFLBHS-MVXAWGMXSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QHQPNXIMFOAVED-XCZXQBAWSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(O)C#CC(C)(C)C)[C@]13C(=O)O chembl_34 4.0 fungi +WJFYVXGOFCYYJH-XERFOLDFSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)c2ccc(F)cc2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CRVBYHKHQUATBQ-YSGLMSAQSA-N CC[C@@H]1CO[C@H]2[C@@H]1[C@H](O)[C@H](OCC13C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC1C=C(C(C)C)C34C(=O)O)O[C@@H]2C chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CHWRKICHTXGKDX-UHFFFAOYSA-N NNC(=O)C(NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LTUWUNMGTLOPNC-RLQAYIIJSA-N NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FHRVFIOTEKPRAL-NUHMLOSSSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(NC(=O)CCN)c1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN.Cl chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FGMMTZVNYCHRAY-AYVTZFPOSA-N C[C@H]1[C@@H](O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +JPKXWJYRVJVZOY-ZDUSSCGKSA-N N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC12CC2 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +OAYAVSHLOXDZCU-UHFFFAOYSA-N COC(=O)C1CCCC(NCc2n[nH]c3cccc(OCc4ccc(Cl)c(Cl)c4)c23)C1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FNCACMZVIDUNBQ-FNORWQNLSA-N Cn1cc(/C=C/c2cc(C3CCNCC3)nn2-c2cccc(Cl)c2)c2cc(Cl)ccc21 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IKQNRQOUOZJHTR-UWBRJAPDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)S[C@H]12 chembl_34, spark 7.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZSNYZLVSZVSSTQ-JCZARTFYSA-N CC(C)CCCCC(=O)C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XEDKRRCOXKEHLS-MRXOVKSOSA-N CC(C)C1=CC2CC3(C=O)C4CC[C@@H](C)C4CC2(CCOC(=O)[C@H](C)NC(=O)OC(C)(C)C)C13C(=O)O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +JWLWQCLAHFIOMF-CVVHDFHKSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@H]4[C@H](OC[C@H]4C(C)C)[C@@H](C)O2)C13C(=O)O chembl_34 5.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +VUGBPNQUVOPGGX-URKSIUPISA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN chembl_34 6.0 fungi +XLBOBDULSLDOAR-UYQCKHKFSA-N CCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)c(NC(=O)C[C@H](N)C(=O)O)c1)C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(N)=O)[C@@H](C)O)[C@H](O)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)OC(=O)[C@@H](C)CCCN chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VARBCZPIOULYJT-UHFFFAOYSA-M COCCOCCOCC[N+]1(C)CC23C4=C5C6=C7c8c9c%10c%11c%12c%13c%14c(c2c2c%15c%16c%17c%18c%19c(c5c5c%20c%21c%22c%23c(c8C%22C65)c%10c5c%11c6c%13c8c(c%15%14)c%16c%10c%18c%11c(c%20%19)c%21c%13c%23c5c5c%13c%11c%10c8c65)C%17C42)C%12C9C73C1.[I-] chembl_34 3.0 acid-fast +WGTDLQIUCZEGPS-LIZOFOJVSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)CCCCCN)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DISQZGNTOYGBDO-BDAKNGLRSA-N C[C@@H]1[C@@H](CN)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CJYCRNDRJOZVDX-TVQRCGJNSA-N C[C@H]1[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YPLGVMIJHPJLRA-UHFFFAOYSA-N CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WNJIUSSQZBGXRU-UHFFFAOYSA-N O=C(CC(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1)NO chembl_34 5.5 [] [] [] gram-negative +LHRZVRCDLCRLPW-BJSOIONYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](n2ccc(C=O)c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NAMLQZPVSKBQRW-UHFFFAOYSA-M COCCOCCOCC[N+]1(C)CC23C4=C5C6=C7c8c9c%10c%11c%12c%13c%14c(c2c2c%15c%16c%17c%18c%19c(c5c5c%20c%21c%22c%23c(c8C%22C65)c%10c5c%11c6c%13c8c(c%15%14)c%16c%10c%18c%11c(c%20%19)c%21c%13c%23c5c5c%13c%11c%10c8c65)C%17C42)C%12C9C73C1COCCOCCOC.[I-] chembl_34 4.0 acid-fast +KYEUMXRREFPLBB-JBKNEOQSSA-N NCCSCc1nc(SCCN)sc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cccc(N)n3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GZOSKXBQLKTEKZ-KSWRNSHSSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)[C@@H]2CCN2)C(=O)O1.Cl chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +FMQRPQKLHMSZDU-WRWORJQWSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn3c2c1SCC3 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +JFVHZRLINAKREN-UHFFFAOYSA-N CCCCC(CC(=O)NO)S(=O)(=O)c1ccc(NC(C)=O)cc1 chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +OLVCFLKTBJRLHI-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HTXPDRHSGPNWKA-VRGHXPGPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CN)[C@H](C)[C@H]12 chembl_34, spark 6.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LFNJKAJSLRGHEZ-WEYMDJGJSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COC/C=C/c5ccc(N(C)C)cc5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LXQKRMWLZNCAFF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCSCC3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CYICDJWMXFKISK-UHFFFAOYSA-N COC(=O)Oc1cccc(C(=O)N(CCCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)c1OC(=O)OC chembl_34, spark 6.0 7.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VDRLAAGPEBQWFQ-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccc(OCC(=O)NC3C(=O)N4C3SC(C)(C)C4C(=O)O)cc2)c1OC(C)=O chembl_34 6.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +FMWKYWVDUJPCKZ-UHFFFAOYSA-N O=C(CI)NCC(NC(=O)OC(F)(F)F)C(=O)O chembl_34 5.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +BJFOIXNLLIRNKT-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC3)cc21 chembl_34, spark 6.0 5.0 gram-positive +AUOXYTLDKDIVOC-JBSIADLXSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UISKCOOZYHVWLS-PZLISPTJSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OC/C=C/c5ccc(N(C)C)cc5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WNOAOAVDRRBMAE-QPZSOKSTSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OCC=C(c5ccccc5)c5ccccc5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VUTHPIVRCYSIFJ-KJLWBLIUSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COC/C=C/c5ccccc5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WVFGSENTGYUUIC-UHFFFAOYSA-N CC(OC(=O)c1c(Cl)cccc1Cl)c1cccc2nc3c(C(=O)O)cccc3nc12 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XSJNVTKFEHDPLF-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)c(c32)S1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +IBRKSZPHBWKBPS-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)c(c32)S1 chembl_34 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CZPAHBKCAZZRQU-VGAAYPCBSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(c5ccccc5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 6.75 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RRZPSGPWCPFGGI-DYLWKRCFSA-N C#CCN1CC/C(=C\C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4csc(N)n4)[C@H]3SC2)C1=O chembl_34, spark 6.0 6.5 [] [] [] gram-negative +QTWHBGHVSWAQAU-XLAHBAAGSA-N NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34, spark 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJDLRMWWPAPLNI-XLAHBAAGSA-N NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AYQBFFNKMHKNDW-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CCN1 chembl_34, spark 4.0 4.0 gram-positive +QTXXPKPVGQLMPS-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 chembl_34, spark 5.0 6.0 gram-negative +IBFWJNUAOHPXML-LDAYHEMQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC=O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TZQWTQRYKXKDEW-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(Cl)c(F)cc3c1=O)SC(c1cccc(F)c1)C2 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +CDNUGDOKGVZKHB-OUMNYNRMSA-N CC(C)CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(CC(F)(F)F)C3=O)CS[C@H]12)c1csc(N)n1 chembl_34, spark 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SCAHEOUAMVSEDY-IVVCCBAISA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC(=O)O)C4=O)CS[C@H]23)cs1 chembl_34, spark 5.5 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CSGMPXBSJRCIMJ-UHFFFAOYSA-N Cc1cc(OCCN(C(C)C)C(C)C)c2cc3c(OCCN(C(C)C)C(C)C)cc(C)nc3c(C)c2n1 chembl_34 6.5 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +HUFYDOIEOKFRBP-RHRTXOBGSA-N C[C@H]1C(O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)C(C)(C)C chembl_34 4.5 [] [] ['Amino acids and Peptides'] gram-positive +BUFOMPWSMNSICP-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc([N+](=O)[O-])cc2)c2cc(Cl)c(F)cc2c1=O chembl_34, spark 5.0 5.0 gram-positive +SHXKZTLFVOOLMR-JWGXSRRVSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCc3ccc(Oc4ccccc4)cc3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ILTNRESMJLUFIS-JDWQTDEZSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3cccnc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IMOPXIBAVMGQAT-AGPVWVFLSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UPRSRWGSHXPXNK-GZXMRBOCSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3cccc(N)c3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RFMIKMMOLPNEDG-QVUDESDKSA-M C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] chembl_34 6.0 6.0 gram-positive +RHBQBGRVEOOJQL-JCGDXUMPSA-N CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(=O)O chembl_34 6.0 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GHRHAYBEPFXNAH-RHPVHBHBSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCN)CCC[C@@H]3[C@H]12.[Na+] chembl_34 3.0 2.5 gram-positive +WTKJLANVHBMBSD-STEMJHDZSA-N COc1ccc(CO[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@H]([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4)O[C@@H]3CO)O[C@@H]2CO)cc1OCc1ccccc1 chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJCSWVYUOWXVPM-NDEPHWFRSA-N CCCC[C@@H](C(=O)O)n1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)cn(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WTZKICADKVBVGA-MQBXAFLNSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CSC2CCCCC2)C13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OZSPZKNUUJMCON-CHKFKRQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=N/Nc2ccccn2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HNPFYBVGMDGOKS-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +TVXIDUUHQPOBSD-BJULWVOQSA-N Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC(F)(F)F)C4=O)CS[C@H]23)cs1 chembl_34, spark 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SFJCNEJVQZRHHJ-UHFFFAOYSA-N NCCN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +XTLMAZQUHXTZFK-UHFFFAOYSA-N CCN(CC)CCSc1cc(C)nc2c(C)c3nc(C)cc(SCCN(CC)CC)c3cc12 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +DFJJRDKPFYRDNH-XLAHBAAGSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RLBJVIXPMNOBMG-UHFFFAOYSA-N O=C(O)c1cn(C2CC=CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XBHBWNFJWIASRO-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YRRDJKVNOIPBOE-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccccc3[N+](=O)[O-])C(=O)O[C@]12C chembl_34 6.5 5.0 gram-positive +WOYLBXUCZPJYOV-RVJQKOHUSA-N CC1(C)S[C@@H]2[C@@H](S)C(=O)N2[C@H]1C(=O)O chembl_34 5.0 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OVBJZBPTDTZGCA-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OEUQQPZNNLKCNZ-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c3ccc(O)cc3)C2OC1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UNHRCAJQMBWKCH-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)C2SC1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MLYYVTUWGNIJIB-UHFFFAOYSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GRAAZFLKCMREFV-RHPVHBHBSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCN=[N+]=[N-])CCC[C@@H]3[C@H]12.[Na+] chembl_34 4.0 2.0 gram-positive +HYVAUWZPGPANMF-DOAKIRQYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCCN=[N+]=[N-])CCC[C@@H]3[C@H]12.[Na+] chembl_34 4.0 2.0 gram-positive +FMKYGAMULVEKBT-UHFFFAOYSA-N CCCCCCCCCCCOc1cccc(O)c1C(=O)O chembl_34 5.0 [] ['Aromatic polyketides'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +GTQWVIFGGQXDIK-JKQKZDJLSA-N CO[C@H]1CN(CC=C(C)C)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +FHZHJCFJBQHCRH-WCBWBZFLSA-N CCCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FZHSRVFPGRMAPS-UHFFFAOYSA-N CN1CCN(c2nc3c(c(N)c2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +SPRJMGYJNZRAJM-XLAHBAAGSA-N NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NAPRBEZHOPRBNN-UHFFFAOYSA-N COC(=O)Oc1cc(Cl)cc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2cc(Cl)cc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC chembl_34, spark 5.0 7.25 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HBSKRVQAUHKGCJ-RONNFESSSA-N NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 6.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HNVLTLIDTWHFKZ-CTNGQTDRSA-N NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KKEZSOIPESLRDU-UHFFFAOYSA-N CC1CCC1n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MNUNHRPHHNOFNX-UHFFFAOYSA-N CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 chembl_34, spark 5.0 4.0 gram-positive +XLFKJYGNAHLAQB-RUQIKYNFSA-N COC1=C[C@@H]2CC(=O)N(C2)C1C(=O)O chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +YBXUREWRPCCLMX-DOAKIRQYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCCO)CCC[C@@H]3[C@H]12.[Na+] chembl_34 4.0 3.0 gram-positive +IJLBTCNPPVKOBB-SIPROIELSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COCc5ccc(Oc6ccccc6)cc5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LTJMYUKTDWHALB-WCBWBZFLSA-N C#CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 7.0 5.0 [] [] [] gram-positive +NOAJGZYUGGBORE-SUVYSZLLSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC(F)(F)F)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IUMMEAFUYAZCMD-RLVJIWLDSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(c5cccc([N+](=O)[O-])c5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 7.0 gram-negative +IBELZXGUXIROLP-MDEBBRRWSA-N Cc1cc(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5csc(N)n5)[C@H]4SC3)C2=O)no1 chembl_34, spark 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MQDMMKWCYLAEMP-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4ccccn4)CC3)cc21 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NYKHQQQLELDHDI-TUSQITKMSA-N COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BPLBGHOLXOTWMN-MBNYWOFBSA-N CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 6.5 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CPZDQSZAEYIZNC-UCOZVZGJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccccc3)C(=O)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BUZTVZAXQWSHLZ-FFPSWNBNSA-N COc1ccc(COC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@H]([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1F chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HACAKNDEZGBCMD-UHFFFAOYSA-N CCn1c2ccccc2c2cc(C3SC(C)C(=O)N3C(Cc3c[nH]c4ccccc34)C(=O)O)ccc21 chembl_34 4.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VHLSXFISWXOQFA-HOMSESCUSA-N C=C(Cl)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@@H](OC)C1 chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XVBUEYCONOPHDO-PTRNILBFSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCCN(c5ccccc5)C4=O)CS[C@H]23)cs1 chembl_34, spark 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YDGUXSVPYIZSIX-QATJFZJMSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC5CC5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IRGDSDIWZXGLLR-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1Cl chembl_34 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OWWQYVBBPPBPGG-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(N)c(N3CCc4ccccc4C3)cc21 chembl_34 6.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QTZGYEWTMLDMMQ-UHFFFAOYSA-N Cc1cc(OCCN2CCCCC2)c2cc3c(OCCN4CCCCC4)cc(C)nc3c(C)c2n1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +XYUYZQJMXGYABJ-FPOVZHCZSA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BDSGNJWAPPQMPB-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 chembl_34, spark 4.0 4.0 gram-positive +KVAGSBQFZXIEHI-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccc(F)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DREXHKBAINLFDA-TYQAEWFASA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3cccc(O)c3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HYYQBKFLAZISJG-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccc(O)cc3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KCXFYJXOAOOOGG-JLFVMTFMSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)[C@H]2[C@H](C)[C@H]3N(C(=O)O[C@]13C)N2CCCc1ccccc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LRQSUMUIBKNZKW-MEAVKYDDSA-N C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(SC)=C/[C@@H](C)C1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] fungi +DWULSZURVYGTIB-PXDATVDWSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC(O)CC2)cc1 chembl_34 7.0 [] [] [] gram-positive +CTEVYPNDEWWZDP-PDDLMNHVSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCN3CCOCC3)CC2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +ODGTYAIFNCCEHW-KZLJYQGOSA-N CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CO)[C@H]2S1(=O)=O chembl_34 6.0 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HHZGDWPRXOHSJY-UUYOSTAYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)C2OC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HOEMALKATXEINB-FLDSSLOCSA-M CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.C[C@]1(CCl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[K+] chembl_34 6.0 6.0 gram-positive +RHCUUQVLFTVOGP-DOAKIRQYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCC/N=C/N)CCC[C@@H]3[C@H]12.[Na+] chembl_34 4.0 3.0 gram-positive +NXXHLLCDONYLJH-VVZUIAPHSA-N CO[C@H]1CN(Cc2ccc(SC)cc2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +GVWIOPRKMYWKHB-UHFFFAOYSA-N COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)C(C)CCC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)c1OC(=O)OC chembl_34, spark 6.0 6.25 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OCOQSANSRNILSM-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O chembl_34, spark 5.0 7.75 [] [] ['Amino acids and Peptides'] gram-negative +VSVWKWKNITTWCO-FANYLDIKSA-N CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1O chembl_34 6.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +JLLJFRRJDWYHQW-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IRAYNMFSEFYIJR-OTJHZOFDSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C chembl_34 7.0 5.0 gram-positive +PHQJDVFSTWWVCA-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccc(N)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GMJQFFRLFJLBSC-YWHDXUBYSA-M C[C@]1(CCl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[K+] chembl_34 4.0 gram-positive +HMYWVVRALHTQJQ-UHFFFAOYSA-N CCCCCCCCCCCCOc1cccc(O)c1C(=O)O chembl_34 5.0 [] ['Aromatic polyketides'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +JLVXCWYHQIYPLC-PQKZYNCRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC(O)CNCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CCBRZLUMKQELMD-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SC(c2ccc(F)cc2)C4)CC1 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +RTXOFQZKPXMALH-GHXIOONMSA-N C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 chembl_34, coadd_03_01-02-2020, spark 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JIGIEFSKLDOELR-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1NC1CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AYEHEFZHGSMPAY-DUAOYYFSSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NNC(=O)OCc3ccccc3[N+](=O)[O-])C2SC1 chembl_34 6.0 4.0 gram-positive +ZSPQAQKMTIZNMH-QJSRRYPZSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(NC/C=C/c3ccccc3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DJIMYYWAZIOWRD-KZLJYQGOSA-N CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(=O)O chembl_34 5.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AFPLSUQTYBHSDG-RVJQKOHUSA-N CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](S)[C@H]2S1(=O)=O chembl_34 5.0 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RDLDGVSRRZWQNT-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(O)cc3)C2OC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DALDNFCRTPFUQC-UHFFFAOYSA-N CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)COC23)c2ccc(OC(N)=O)cc2)C(=O)C1=O chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZQHLVBFQXDCKIC-UHFFFAOYSA-N COc1cc(C2SC(C)C(=O)N2C(Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc(OC)c1O chembl_34 5.0 acid-fast +IXLNZKWNLBEHRB-VVZUIAPHSA-N COc1cccc(CN2C[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C5(C=O)CC3C=C(C(C)C)C45C(=O)O)O[C@H](C)[C@@H](OC)C2)c1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +GZGRXFRRCDNOJQ-XVADMDEMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC2CO2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PAFHVPUEMHGLFU-HIPSTHFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=N/O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JMCREIZBJCLMSJ-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(N4CCNCC4)c(F)cc3c1=O)SC(c1ccc(F)cc1)C2 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DDUCSYXPEWKKCK-RTUJGFOHSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(O)C4=O)CS[C@H]23)cs1 chembl_34, spark 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VSQLURBSIMTZTP-PHIMTYICSA-N C[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1 chembl_34 5.0 6.5 [] [] ['Alkaloids'] gram-negative +RUMUCYZWGXFRSK-UHFFFAOYSA-N CC(=O)NC1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PEMLWBZSMMHODM-NAYUSWPISA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XCKNFQXHJYKMEM-BOOKPYQMSA-N CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2C(O)[C@H](C)[C@@H]3C(=O)OCOC(=O)C(C)(C)C)c2ccccc2)C(=O)C1=O chembl_34 5.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +JBIDKMIEDVCTCA-UHFFFAOYSA-N CC(C)(C)OC(=O)NC(CNC(=O)CI)C(=O)O chembl_34 5.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PCWUUMDSPFWXSJ-UHFFFAOYSA-N Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1 chembl_34, spark 4.0 4.0 gram-positive +WEGUEMSMZWAHLY-DAZWJVGDSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccccn3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FUFJUWXXQZRRHC-AYFPECPPSA-N COc1ccc(COC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@H]([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc12 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QYEXVWMVCUVVII-UHFFFAOYSA-N CC(OC(=O)c1ccc(F)cc1)c1cccc2nc3c(C(=O)O)cccc3nc12 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZDBPGHZDVBESHU-YCUWJIIISA-N CO[C@H]1CN(Cc2ccc(Cl)cc2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HQLLSAYIDDQPQW-LKPMZNESSA-N C=CCCN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@@H](OC)C1 chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UVICJECXYRFQHH-FKKWNWFCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCCNCCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OUKXRZQVPOXHGJ-DYLWKRCFSA-N C=CCN1CC/C(=C\C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\O)c4csc(N)n4)[C@H]3SC2)C1=O chembl_34, spark 6.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +TVCAZTBRMNGTCS-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2cc1N1CCSCC1 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IHLZYROIPOUFQO-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O chembl_34, spark 6.0 8.0 [] [] ['Amino acids and Peptides'] gram-negative +YBLVNPMVJBTXNP-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)Nc2cc(NC(=O)c3cccc(OC(C)=O)c3OC(C)=O)cc(C(=O)NC(C(=O)NC3C(=O)N4C3SC(C)(C)C4C(=O)O)c3ccccc3)c2)c1OC(C)=O chembl_34, spark 5.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FGRRNYLDAWEYPZ-DUKNTCSXSA-N NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HNVLTLIDTWHFKZ-PZJWPPBQSA-N NC(N)=NCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YEVDILGVADQKHN-BVUBDWEXSA-N C[C@H]1C(=O)[C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)C(C)(C)C chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +SEMFWXLEVRKJLS-GZXMRBOCSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(N(C)C)cc3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IZLWEKVTUHFBLM-OTJHZOFDSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc(N)cc3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WNEPWYQQVULKKQ-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2OC1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HUZSZBCMJAXBIV-ZWGVXXSWSA-M C/C(N)=N\CCO[C@H]1CCC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@@H]21.[Na+] chembl_34 3.0 2.5 gram-positive +LRDPYBIQUXZLPS-UHFFFAOYSA-N O=C(O)c1c(O)cccc1OCCCCCc1ccccc1 chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +OXRHQJLPMGIUBZ-UHFFFAOYSA-N Cc1cccc(C(=O)OC(C)c2cccc3nc4c(C(=O)O)cccc4nc23)c1OCc1ccccc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UMJBSWHLTZNSPA-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IXTLUSLXOQWDHU-ZJKQKGKDSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(CC(F)(F)F)C3=O)CS[C@H]12)c1csc(N)n1 chembl_34, spark 5.0 6.75 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CNXCTEWWTARERJ-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CSADSWLGQSQKFS-UHFFFAOYSA-N Cc1cc(OCCN2CCOCC2)c2cc3c(OCCN4CCOCC4)cc(C)nc3c(C)c2n1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +ZXGPXCPUPLQTNC-UHFFFAOYSA-N Cc1cc(SCCN(C)C)c2cc3c(SCCN(C)C)cc(C)nc3c(C)c2n1 chembl_34 7.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +DAMTZTPMPMGKQB-UHFFFAOYSA-N Cc1cc(SCCN2CCCCC2)c2cc3c(SCCN4CCCCC4)cc(C)nc3c(C)c2n1 chembl_34 6.5 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +HNVLTLIDTWHFKZ-TZIWHRDSSA-N NC(N)=NCCC[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CLFAPSOZJGUVTF-UHFFFAOYSA-N O=C(O)c1cn(C2(c3ccccc3)CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WQTWVPVERVZQCW-DNKDLIEWSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccccc3O)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WOFFENQLRMDHKE-MEAVKYDDSA-N C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1 chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] fungi +CGUZQJIBCFQKJK-HXDVSDDLSA-N C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C/[C@@H](C)C1 chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] fungi +IBOKHVLONITYHP-CJFMBICVSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC(O)CC2)c(F)c1 chembl_34 7.0 [] [] [] gram-positive +HZZVJAQRINQKSD-PBFISZAISA-N O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 chembl_34, spark 4.0 5.5 ['Aminoacids', 'Clavams'] ['β-lactams', 'Small peptides'] ['Amino acids and Peptides'] gram-negative +COUQHIRIFUVLDU-UHFFFAOYSA-N CCCCCCCCCCCCCCOc1cccc(O)c1C(=O)O chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +HZPGOSJHMHNCHF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOc1cccc(O)c1C(=O)O chembl_34 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +SPENMQSPGCIQJZ-OGRYGOBBSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OCc5ccc(OCc6ccccc6)cc5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WLJJHLQDWLDELT-BPBPZJSISA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(c5ccc(O)cc5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LSLNFHUWQWLWHX-UHFFFAOYSA-N NCCSc1cc2c(cc1N)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OPOFPVOALIOZBR-UHFFFAOYSA-N O=c1ccn(F)c2ccccc12 chembl_34 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MSSXJZJOEQXMGF-KYJUHHDHSA-N N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZDETXSLTKIWPQF-UHFFFAOYSA-N COC(=O)Oc1cccc2c(=O)n(CC(=O)Nc3cc(NC(=O)Cn4c(=O)oc5c(OC(=O)OC)cccc5c4=O)cc(C(=O)NC(C(=O)NC4C(=O)N5C4SC(C)(C)C5C(=O)O)c4ccccc4)c3)c(=O)oc12 chembl_34, spark 5.0 5.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WKDDRNSBRWANNC-ATRFCDNQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12 chembl_34 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +APDLYIJTTYINPR-BDJKCKJUSA-N CO[C@H]1CN(CC2=CCCCC2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OYMSIWUCWSDJGA-RNFMZAMLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NZPXGIMRBBDGSG-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +SABUVPZPPDKTBO-RYMYKXRLSA-N COc1cccc(CN2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5csc(N)n5)[C@H]4SC3)C2=O)c1 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VAMKRRDOEWLXEY-OALUTQOASA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FKBRSPHHGIKDSZ-JSRHHAARSA-N COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IDYZIJYBMGIQMJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +JCUMYJSOFFTEFS-UHFFFAOYSA-N Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(Cl)cc32)c([N+](=O)[O-])c1 chembl_34, spark 4.0 4.0 gram-positive +UXHKPTGMWFAWSI-IDIDBGRKSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCc3ccccc3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SKOMOESERJBFRP-GZXMRBOCSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3cccc([N+](=O)[O-])c3)C(=O)O[C@]12C chembl_34 7.0 5.0 gram-positive +AVWMSSCENFMBOL-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(O)cc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CJXYLZLNZYWFDM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOc1cccc(O)c1C(=O)O chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +RPGAVKOGZRQMJZ-ICCDQEKOSA-N Cc1ccc(COC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@H]([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JMWHRJCJFOCUKW-HQWWSYPFSA-N COc1cccc(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5csc(N)n5)[C@H]4SC3)C2=O)c1 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DGGAWJSQBWKZDE-LJEIBCANSA-N NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ASHAWVLAICYFJY-OYDLWJJNSA-N NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IDQKCECLCWQQKY-UHFFFAOYSA-N O=C(O)c1cn(CC2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YEABGOYSRWPXJB-UHFFFAOYSA-N C=C(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +SEISEOOGQAWOTN-CFHZJCBUSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccccc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YMPGKGJNVRFDIB-GZXMRBOCSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3cccc(Cl)c3)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UBUAZDNLNJOCPI-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCn3nc4ccccc4n3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IEBNLBSDZWLBPU-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c3ccc(O)cc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +NHIRRFHQFMRFPT-OWLDEGFCSA-N CC1(C)CCC2(C)CCC(C)(C)NC2=N1.CO[C@H]1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1 chembl_34 6.0 6.0 [] [] ['Terpenoids'] gram-positive +UHLYMWHNAIBGEQ-UWMQYMAASA-M COC(=O)[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+] chembl_34 4.0 6.0 gram-negative +ZAUYJKNUMMZPJI-YZHITQOISA-N COC(=O)[C@H]1O[C@H](CN)[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C chembl_34, spark 4.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KNJUJRXKNRBBEE-UHFFFAOYSA-N CC(OC(=O)c1c(Cl)cc(Cl)cc1Cl)c1cccc2nc3c(C(=O)O)cccc3nc12 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NSBLPNDDVHSZRW-BDJKCKJUSA-N CO[C@H]1CN(Cc2ccccc2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XDUITVJBKRVJAS-OBYLJHEOSA-N CO[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 7.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KNCDBTDQEPPSPB-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(Cl)c(c32)S1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +CYHMBACPZPOTBO-UHFFFAOYSA-N CN1CCN(c2c(N)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +LWKCJBAHERHXAM-OALUTQOASA-N NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DQYBJEKCESHZJO-UNMCSNQZSA-N NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DQYBJEKCESHZJO-RBBKRZOGSA-N NCCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UFOALFMNXPASTI-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccccc3N)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RHBQBGRVEOOJQL-KZLJYQGOSA-N CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(=O)O chembl_34 5.0 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MQNFPHMTROMTJB-KZLJYQGOSA-N CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](CS)[C@H]2S1(=O)=O chembl_34 5.0 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WRSZDSNDOCCMGO-UHFFFAOYSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3OC2)s1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FBQXENVDKYZVBX-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(c32)S1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YHLCDZBSXNGCEP-NHNJSFFOSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CN(c5ccccc5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AIZAPSKNGZXXIV-MHGOTNFZSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(c5ccc(O)c(O)c5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PPPISXQCZWLQNS-RQQWBKNBSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(Cc5nn[nH]n5)C4=O)CS[C@H]23)cs1 chembl_34, spark 5.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WVDZBAJNEHJONP-XLAHBAAGSA-N NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MEHGHGQYFULREY-UHFFFAOYSA-N O=C(O)c1cn(C23CC4CC(CC(C4)C2)C3)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +ROMLGDPRVIVYSV-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +LWMDBGAHYLUEBN-PABJEWGFSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(C#N)cc3)C(=O)O[C@]12C chembl_34 7.0 5.0 gram-positive +MJPYBNFHUWDEGC-PABJEWGFSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccccc3CO)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CDBDGVZCANRQKV-DAZWJVGDSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccncc3)C(=O)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NEXGHZNDZNYBRI-VCKPQEMQSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NPSBPXKFLNWTML-QSQDVLKESA-N COc1ccc(COC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@H]([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CVEHRUCVRGVTEW-LJAQVGFWSA-N CCCC[C@@H](C(=O)O)n1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)cn(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZVSNHZISNQKIEJ-VKVGEVEASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC(C)=O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QLIAQMQOQPGPPZ-HSHAIMQYSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(C5CC5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YHLCDZBSXNGCEP-GKSZTSEBSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4/CN(c5ccccc5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OVBOYMOIFBVGTR-GWXNXOHWSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCNC4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CHVILWZHRHTRGR-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(F)c1N1CCSCC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OTHUXBMCGDIVSL-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC(N)C1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +KTXGACXSTRPXFW-UHFFFAOYSA-N COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC chembl_34, spark 5.0 7.75 [] [] ['Amino acids and Peptides'] gram-negative +YJESXMZSSZSLSB-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c2ccccc2OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c1OC(C)=O chembl_34, spark 6.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +KEZPGBIDVCXXJA-JSRHHAARSA-N COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QYIYFLOTGYLRGG-GPCCPHFNSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 chembl_34, spark 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MHRXWTCJVWTCRT-UHFFFAOYSA-N Cn1cc(N)c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GPRVIMKKHHMUAV-UHFFFAOYSA-N CCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DSBMHVCSEMTJFF-JBSIADLXSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(C(F)(F)F)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PCJAUMQNSCZGTF-GVGZNUGLSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3c(O)ccc4ccccc34)C(=O)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JKQSOEPHEMHULR-DOAKIRQYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCCN)CCC[C@@H]3[C@H]12.[Na+] chembl_34 4.0 2.5 gram-positive +CSZWPKKCIAHVRH-ZSDSSEDPSA-N C=C(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cnc(N)s3)[C@H]2SC1 chembl_34 7.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AOAASZSBJSFOBZ-KFXWDFRVSA-N C[C@H]1C(S[C@H]2[C@@H](CN)O[C@@H]2CO)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WQIWODBADKWUJQ-DJRUCBJLSA-M C[C@H]1C(S[C@@H]2[C@@H](C)O[C@@H]2CN)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C12.[Na+] chembl_34 5.0 6.0 gram-negative +LONJDBQLSLSMKJ-UHFFFAOYSA-N O=C(O)C(Cc1cc2ccccc2[nH]1)N1C(=O)CSC1c1ccc(-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HODYPZAENXSCMC-MSEKVUAASA-N CO[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IIVRGWZZMJHWGO-WCBWBZFLSA-N C=CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XWIURSYAAGPVLQ-MJDFVPHPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=N/Oc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XIURVQSBOHRSMU-ORMKTFIHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCCNCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZPLRPUJYZRRTQK-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC(O)CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +YASMBAXQXVPOLM-HOTGVXAUSA-N NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OFTFYLMKKXDGGM-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)N(C)CCCN(Cc2ccccc2C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O chembl_34, spark 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +WSCJYHCYDHJSAX-UHFFFAOYSA-N COC(=O)Oc1cccc2c(=O)n(CCC(=O)Nc3cc(NC(=O)CCn4c(=O)oc5c(OC(=O)OC)cccc5c4=O)cc(C(=O)NC(C(=O)NC4C(=O)N5C4SC(C)(C)C5C(=O)O)c4ccccc4)c3)c(=O)oc12 chembl_34, spark 5.0 5.75 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XDMLTXRFNAMMEN-SVBPBHIXSA-N N=C(N)NCCC[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MMQAHIIHLXOJIL-UHFFFAOYSA-N CCCC(NC(=O)OC(C)(C)C)C(=O)NC(CNC(=O)CI)C(=O)O chembl_34 6.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MNNWZVFZEAVZOC-UHFFFAOYSA-N CC1CC1n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +AWNOLVLBSVCXQM-ZGMODJPSSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(SC)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PBKLCFHKRDHRMJ-JBSIADLXSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C chembl_34 7.0 5.0 gram-positive +KPIGKYVXZOAYLT-TYBLODHISA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC[C@H]2CO)c(F)c1 chembl_34 7.0 [] [] [] gram-positive +MQNFPHMTROMTJB-JCGDXUMPSA-N CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CS)[C@H]2S1(=O)=O chembl_34 6.0 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YGTPXMYJKFRPQO-UUYOSTAYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PWXAWORXQHKIOP-YBNOTGFSSA-N C=C(Cl)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)C1 chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KYVNLFFRTJFFAX-UXNJRHEJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCc2ccc(F)cc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GSAQAGCMLGQFCW-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(-n4ccnc4)c(c32)S1 chembl_34 4.5 6.0 [] [] ['Alkaloids'] gram-negative +UTEQSDAHTCOELW-UHFFFAOYSA-N Cc1cc(OCCCN(C)C)c2cc3c(OCCCN(C)C)cc(C)nc3c(C)c2n1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +SKYHBWSFRMRRRT-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +INLFXTDBHWYQAW-UVQYVLMNSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3c[nH]c4ccccc34)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DJIMYYWAZIOWRD-JCGDXUMPSA-N CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(=O)O chembl_34 5.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NPXYNPUPFIIQCP-YNPJEPRGSA-N COc1ccc2cc(COC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](Oc5ccc(C[C@H]6NC(=O)[C@H]([C@@H](C)c7ccccc7)NC(=O)CNC(=O)[C@H](CO)NC(=O)C(C(O)[C@@H]7CN=C(N)N7[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)NC(=O)[C@H]([C@@H](O)[C@@H]7CN=C(N)N7)NC6=O)cc5)O[C@@H]4CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DDZPHJQEHLVYAY-FUJMKOEOSA-N CCOc1cc(COCC2O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@H]([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)ccc1OC chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LHUSIXKOKHBCOS-UHFFFAOYSA-N CCOC(=O)C(C(C)C)N1C(=O)C(C)SC1c1ccc(-c2ccccc2)cc1 chembl_34 4.0 [] [] [] acid-fast +LGUROHQUYAYSDQ-UHFFFAOYSA-N CCOC(=O)C(C)N1C(=O)CSC1c1cccc(Oc2ccccc2)c1 chembl_34 4.0 [] [] [] acid-fast +GILRCILUPJPNRW-DEOSSOPVSA-N C=CCn1cc(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)n([C@@H](CCCC)C(=O)O)c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MHRJQAXWNGRMRC-PMERELPUSA-N CCCC[C@@H](C(=O)O)n1c(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)cn(CC(=O)NCCc2ccccc2Cl)c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VMSHRRXYUKAFQF-UHFFFAOYSA-N CC(OC(=O)c1cccc(Cl)c1)c1cccc2nc3c(C(=O)OC(C)c4cccc5nc6c(C(=O)O)cccc6nc45)cccc3nc12 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DYUZJVWCVUBRRM-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C=O)CC4)c(c32)S1 chembl_34 4.5 6.0 [] [] ['Alkaloids'] gram-negative +UBEMOMCZSHAXEB-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCSCC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WTCZFLAKOZHHPE-UHFFFAOYSA-N COC(=O)Oc1cc(Cl)c(Cl)c(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2c(Cl)c(Cl)cc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC chembl_34, spark 6.0 7.5 [] [] ['Amino acids and Peptides'] gram-negative +MYYZRXBQGJHHRO-UHFFFAOYSA-N COC(=O)Oc1cccc2c(=O)n(CCC(=O)Nc3cc(NC(=O)CCn4c(=O)oc5c(OC(=O)OC)cccc5c4=O)cc(C(=O)NC(C(=O)NC4C(=O)N5C4SC(C)(C)C5C(=O)O)c4ccc(O)cc4)c3)c(=O)oc12 chembl_34, spark 6.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +SOEXWHSKTOGPSH-WMUVQLMLSA-N NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 4.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-positive +DQYBJEKCESHZJO-IRLDBZIGSA-N NCCCC[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PXGQSMZWBJZQFW-UHFFFAOYSA-N CCCC(NC(=O)OC(F)(F)F)C(=O)NC(CNC(=O)CI)C(=O)O chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +DWNXHOXVFYEJBW-UHFFFAOYSA-N CC1(n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +MPYZQAMQBYHHOH-UHFFFAOYSA-N CC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])C1 chembl_34, spark 5.0 4.0 gram-positive +NGIKSNCYQQSGHF-UHFFFAOYSA-N CC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)C1 chembl_34, spark 6.0 4.0 gram-positive +QIDVWVCHOTYZJK-UHFFFAOYSA-N C=C(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KVADRJZDDSNWAH-PYTCZYFYSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccc(Cl)cc3Cl)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ALYJXZSZFJYHGG-VNPYJTNFSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccc(OC)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MPSCQHRMNFYMLF-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C chembl_34 6.5 5.0 gram-positive +CUJCHRKUCKZKDA-UQLYLJOFSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(N(C)C)c4ccccc34)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KIVLNNGTLFUOEF-LXBIIPAVSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCn3cnc(-c4ccccc4)c3)C(=O)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PYSYMYSZJUFVOS-BQBZGAKWSA-N CC[C@@H]1C(=O)N2C[C@@H]1CC(OC)=C2C(=O)O chembl_34 4.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CXMFEMKILFFFDG-PBMNDGLRSA-N COc1ccc(COC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@H]([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OCc1ccccc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XCZIBOYNBSNILS-VXKIBTFFSA-N CCCOc1ccc(COC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)[C@H]([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZZHAMFBGKAHKHC-UHFFFAOYSA-N CCOC(=O)C(C(C)C)N1C(=O)C(C)SC1c1ccc2c(c1)c1ccccc1n2CC chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HCACWFBXCKDIFF-WMUVQLMLSA-N NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 4.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-positive +GRRYUUOMDDAEJK-WHHDSKRTSA-N NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DEYKINRXCLHCDG-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 chembl_34, spark 6.5 6.75 [] [] ['Alkaloids'] gram-negative +NGTAEMDMCCGMIX-HMODDIRLSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(N)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UNXOWIOOPFCGOM-NZCJGWJHSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3cc([N+](=O)[O-])ccc3O)C(=O)O[C@]12C chembl_34 7.0 5.0 gram-positive +TZNAAILVEGIFET-HYBUGGRVSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCOCC2)c(F)c1 chembl_34 7.0 [] [] [] gram-positive +KXIDXFCGFKMOAM-VVZUIAPHSA-N COc1ccc(CN2C[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C5(C=O)CC3C=C(C(C)C)C45C(=O)O)O[C@H](C)[C@@H](OC)C2)cc1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +FXLRBURFIQPTKB-JQBDABNESA-N C=CCN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@@H](OC)C1 chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +LAAGHMUVBMYCPG-KARPSYSRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC(O)CNCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QLIAQMQOQPGPPZ-ICSSXEBQSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4/CCN(C5CC5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XVZUSFCUGYZDHB-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O chembl_34, spark 5.0 6.5 [] [] ['Amino acids and Peptides'] gram-negative +XRSNHKJWNLOLFC-UHFFFAOYSA-N COC(=O)Oc1cccc2c(=O)n(-c3cc(C(=O)NC(C(=O)NC4C(=O)N5C4SC(C)(C)C5C(=O)O)c4ccccc4)cc(-n4c(=O)oc5c(OC(=O)OC)cccc5c4=O)c3)c(=O)oc12 chembl_34, spark 5.0 5.25 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OKYLGCZOMKHYOP-SFTDATJTSA-N COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCC1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +AOORHEJYYBARDT-UHFFFAOYSA-N CC1(C)CC1n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NGTAEMDMCCGMIX-AZNUDYJJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(N)C(=O)O[C@]12C chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JYHODQASBYHOHX-ZGVISDNISA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3cccc4ccccc34)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QHPGGSVBIGOWFL-JSPAPWSBSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccc(NC(C)=O)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ODGTYAIFNCCEHW-JCGDXUMPSA-N CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O chembl_34 6.0 5.5 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FKENQMMABCRJMK-RITPCOANSA-N CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34, coadd_03_01-02-2020, spark 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NEXLBIOXHRMJKE-UQDBEIBASA-N COc1ccc2cc(CO[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](Oc5ccc(C[C@H]6NC(=O)[C@H]([C@@H](C)c7ccccc7)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]7CN=C(N)N7[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)NC(=O)[C@H]([C@@H](O)[C@@H]7CN=C(N)N7)NC6=O)cc5)O[C@@H]4CO)O[C@@H]3CO)ccc2c1 chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BRDAGCMKJWBIKZ-OSRFYGLNSA-N C/C=C/C=C\C(=O)O[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PUNXMKKGIPMHLR-UHFFFAOYSA-N CC(c1ccccc1)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HCGXMVCIKRSQTH-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WOYLBXUCZPJYOV-ALEPSDHESA-N CC1(C)S[C@@H]2[C@H](S)C(=O)N2[C@H]1C(=O)O chembl_34 5.0 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CLGWSVKVLDQPHE-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +XBGBYSCIQKMONG-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)c(c32)S1 chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NFLXOPUYYBYXPM-UHFFFAOYSA-N Cc1cc(OCCN(C)C)c2cc3c(OCCN(C)C)cc(C)nc3c(C)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +CZBGHYGILOWOEN-UHFFFAOYSA-N COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC chembl_34, spark 6.0 7.0 [] [] ['Amino acids and Peptides'] gram-negative +PEMLWBZSMMHODM-VEIFUORISA-N NC(N)=NCCC[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SEISEOOGQAWOTN-YNQHHNJSSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(NCCCc3ccccc3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZZIXOTXMOZOLEW-JBSIADLXSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(N)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PYGWWHGVVHXGTE-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2OC1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KXFOVVPVBAOWTH-UHFFFAOYSA-N CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(OC(N)=O)cc2)C(=O)C1=O chembl_34 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FACSIPDHPIWZCG-ZDOFEYDCSA-N CO[C@H]1CN(CC=C(Cl)Cl)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +VGAYPHGPCJRQPA-HOMSESCUSA-N C=C(Br)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@@H](OC)C1 chembl_34 7.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OMADUSYGIKIXFO-LDAYHEMQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#N)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 gram-positive +CKUXWUGHFVLNCB-XVAGJIBASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=N/OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SPLIZYYPUVRCIX-ZPQVPJOLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=N/NC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CWCCYIQCVDIEPR-YBNNWXRMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCCNCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ISSIVHRKGORFMR-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(N)c(N3CCSCC3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JTWOMNBEOCYFNV-NFFDBFGFSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 5.75 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JEWUQBHUZPCTOW-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccc(O)cc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O chembl_34, spark 5.0 8.0 [] [] ['Amino acids and Peptides'] gram-negative +HNVLTLIDTWHFKZ-FPOVZHCZSA-N NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FAFGMPBZUQCBQQ-UHFFFAOYSA-N Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)cc32)c([N+](=O)[O-])c1 chembl_34, spark 4.0 4.0 gram-positive +WPLWYKLZORRJKZ-SYRWFQOFSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(O)c(O)c3)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HJGXMOBAFGRLDS-GZXMRBOCSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3cccc(O)c3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GUTZZGLHYZZGTE-UHFFFAOYSA-N CCCCCCCCOc1cccc(O)c1C(=O)O chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +CUPWYOIROQAUMN-UHFFFAOYSA-N CC(OC(=O)c1cccc(Cl)c1)c1cccc2nc3c(C(=O)O)cccc3nc12 chembl_34 7.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LFIFVHYAMHCAFF-YXMUZGQVSA-N CO[C@H]1CN(Cc2ccc(C)cc2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +JVDFERGBMPFHGC-LKPMZNESSA-N C=C(CF)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@@H](OC)C1 chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IJAPCBXGSKNYAQ-VCWCLVKWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2cccc3ccccc23)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TWZCLORSRXCLRX-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SC(C)C4)C1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +AMDTZLGOAZIHSM-UHFFFAOYSA-N CN1CCN(c2cc3c(c(N)c2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HBSKRVQAUHKGCJ-YYVXLPSDSA-N NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 6.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KCUMGYRNIZLIRN-BFACVVHQSA-N CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GKFWPDCYXCISPE-RPKFZSOJSA-M COC(=O)[C@H]1O[C@H](CO)[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+] chembl_34 5.0 5.0 gram-positive +DEGBBBYPNVQXKW-VFUCDRNOSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3[C@@H](C(=O)N(C)C)O[C@@H]3CO)[C@H](C)[C@H]12.[Na+] chembl_34 4.5 6.0 gram-negative +ZLVXMTFOFWOOIL-RNZQWECKSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3CCC[C@H]3[C@H]12.[Na+] chembl_34 6.0 5.5 gram-positive +XOISIJBWHMXXKG-CYERAYPUSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COCc5cccs5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XGWPUGOKOZXOCD-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5cccc(F)c5)CC4)c(c32)S1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +LTQPXPOUSCRBDT-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCSC1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +RKUHPFHUSGEIKI-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(N)c(N3CCc4ccccc43)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OIFDFRXCWWCCRI-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)NCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O chembl_34, spark 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +PSQKTPQWGHVIPC-WHHDSKRTSA-N NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34, spark 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MBVUCFQIALPBCJ-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccccc3Cl)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MKDIODCLLIBBIG-PYTCZYFYSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(NC(C)=O)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JPKUQSUZVJNRMC-UOHSYKCWSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc(NC(C)=O)cc3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LGPFPZQLKIZTPW-HHJKRLRDSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCC[C@H]1CO chembl_34 7.0 [] [] [] gram-positive +YAJVKNGXRNARTR-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)CSC(F)(F)F)C2OC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QJVHTELASVOWBE-AGNWQMPPSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 chembl_34, spark 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JKVXQRZZOQWARK-GFXQWLHKSA-M CO[C@H]1CC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@@H]21.[Na+] chembl_34 6.5 6.0 gram-positive +FJIVAWFNINSKDH-UHFFFAOYSA-N CC(OC(=O)c1ccccc1[N+](=O)[O-])c1cccc2nc3c(C(=O)O)cccc3nc12 chembl_34 6.0 gram-positive +FAMUAGNIMLXSDR-LKPMZNESSA-N C=C(C)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@@H](OC)C1 chembl_34 7.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YUHQNJHELMFPDL-YLZUEEAXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LWKWCDOODAUPOG-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SC(C)C4)CC(C)N1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +VAAUVRVFOQPIGI-SPQHTLEESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(O)nn3C)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FPOUTDDTBQFOFF-UHFFFAOYSA-N N#CCN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +SVUHCDHRJXQSAX-WHHDSKRTSA-N NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +INBKMNOFVDZWGH-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccccc2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WQYXRQKEWJASSL-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21 chembl_34, spark 4.0 4.0 gram-positive +CMYWCROCUXHVPA-JHLWGXAASA-N C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OCC(F)(F)F)=C/[C@@H](C)C1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] fungi +FUGMDROGKANKFN-MGIFAINWSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COCc5ccc(OCc6ccccc6)cc5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ODNXZQWCOBDEFP-ICWCWDAZSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COCC=C(c5ccccc5)c5ccccc5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RBPJHVQCUBNCCU-UHFFFAOYSA-N CC(OC(=O)c1ccccc1Cl)c1cccc2nc3c(C(=O)O)cccc3nc12 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UBILLLZOVKRVKA-YUFJNOLRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NJCJBUHJQLFDSW-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FLJAWEMNOIXWEA-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(Cl)c(F)cc3c1=O)SC(c1ccc(F)cc1)C2 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +ZVPCXROYXCDYNB-UHFFFAOYSA-N COC(=O)Oc1cccc(C(=O)N(CCCn2c(=O)oc3c(OC(=O)OC)cccc3c2=O)C(C)C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)c1OC(=O)OC chembl_34, spark 6.0 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WPBKTAGTIZSCHH-UHFFFAOYSA-N CC(=O)Oc1ccc(C(=O)NCCCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O chembl_34, spark 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +QKKQJHMAVYESDO-UHFFFAOYSA-N CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccc(OCC(=O)NC(C(=O)NC3C(=O)N4C3SC(C)(C)C4C(=O)O)c3ccccc3)cc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O chembl_34, spark 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +RQZVGJORIJUYDO-UHFFFAOYSA-N CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JOFSVIIIBARHRV-AIJATINNSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc([N+](=O)[O-])o3)C(=O)O[C@]12C chembl_34 8.0 6.0 gram-positive +NHIRRFHQFMRFPT-KDGDOHLCSA-N CC1(C)CCC2(C)CCC(C)(C)NC2=N1.CO[C@@H]1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1 chembl_34 6.0 5.0 [] [] ['Terpenoids'] gram-positive +OHLFHIOUEVQOOH-UHFFFAOYSA-N CCOC(=O)C(C(C)C)N1C(=O)C(C)SC1c1cccc(OC)c1O chembl_34 5.0 [] [] ['Amino acids and Peptides'] acid-fast +REKOWDORZBUKPL-RGVKWMTCSA-N CO[C@H]1CN(Cc2ccc(C#N)cc2)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 6.0 fungi +FUYLPDWJQOOZQH-LDAYHEMQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCCO)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QLALJUSDTOSHEW-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(c32)S1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +PQCZTVKZMSHRSS-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(N)c(N3CCCC3)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GRLRAKUSHBEOCN-UHFFFAOYSA-N COC(=O)Oc1cc(Br)cc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)c2cc(Br)cc(OC(=O)OC)c2OC(=O)OC)c1OC(=O)OC chembl_34, spark 5.0 8.0 [] [] ['Amino acids and Peptides'] gram-negative +MTLOXJYWJGDTAO-UHFFFAOYSA-N CC1(n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)CCC1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YTLBGLWWLYMYAX-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc([N+](=O)[O-])cc2)CC1 chembl_34, spark 5.0 5.0 gram-positive +YNCNWGFUYPXDOZ-ZGMODJPSSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(OC)cc3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IICJZDGLMDPXNA-NZCJGWJHSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3cc(O)ccc3O)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GSEPNZBTXLMMRD-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCn3nnc4ccccc43)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UWKPTCMEPRANIC-ZJSXRUAMSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCOCC2)cc1 chembl_34 7.0 [] [] [] gram-negative +RNFIECFUFVLOET-WGHMCSAXSA-N CC(C)=CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cnc(N)s3)[C@H]2SC1 chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ACCJAJAAJMTSPA-NWTSILKMSA-N C/C=C(\C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cnc(N)s3)[C@H]2SC1 chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XMPUSTPALQDJTB-HBWVYFAYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cnc(N)s3)[C@H]2SC1 chembl_34 6.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZMSXXURALTUBNQ-UHFFFAOYSA-N O=C(O)c1c(O)cccc1OCCC(c1ccccc1)(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PMZIBMVFRYVAJE-ARJAWSKDSA-N CC/C=C\CCCCCCCCCCOc1cccc(O)c1C(=O)O chembl_34 4.5 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +AADAFUXSFAXHGZ-UHFFFAOYSA-N CCOC(=O)CCC(C(=O)OCC)N1C(=O)CSC1c1cccc(Oc2ccccc2)c1 chembl_34 4.0 [] [] [] acid-fast +REVMAKQVMSMFDI-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(Cl)c(F)cc3c1=O)SC(c1ccccc1F)C2 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +RXLOYQGUMGYUPL-QGBCNJENSA-N Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC(F)(F)F)C4=O)CS[C@H]23)cs1 chembl_34, spark 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BRFLMMKDXRCRNP-ZMVZPKFMSA-N C=CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C3\CCN(CC(F)(F)F)C3=O)CS[C@H]12)c1csc(N)n1 chembl_34, spark 5.0 5.75 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BKSBRQOZUAGQEM-IGJMERPPSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(c5cccnc5)C4=O)CS[C@H]23)cs1 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LJJIJVJXFVGRRB-UHFFFAOYSA-N Cc1cc(SCCn2cccc2)c2cc3c(SCCn4cccc4)cc(C)nc3c(C)c2n1 chembl_34 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PEMLWBZSMMHODM-RDAHNBDFSA-N NC(N)=NCCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JWKRADOQEJMMII-UHFFFAOYSA-N Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCCC4)cc32)c([N+](=O)[O-])c1 chembl_34, spark 4.0 4.0 gram-positive +ZSPQAQKMTIZNMH-CVUXEZETSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccccc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PNVCBNLDXPTRIJ-JBSIADLXSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(O)cc3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BFNGLZQHSIXKRW-UBEBSNILSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccccc3O)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WLPISRNMTHYLTI-JKDICFIWSA-N CO[C@H]1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1 chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HZHWSHCVDYPMHH-FKCGVVCSSA-N C[C@H]1C(S[C@@H]2CCO[C@@H]2CNC(=O)CN)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WUYCZUNBQGMRAL-RUINGEJQSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC(C)O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HOMYIYLRRDTKAA-KZQLGRFASA-N CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O)C(O)C1O)NC(=O)[C@H](O)CCCCCCCCCCCCCC chembl_34, spark 4.0 4.0 ['Neutral glycosphingolipids'] ['Sphingolipids'] ['Fatty acids'] fungi +BWHCXTRFIUBBOJ-WLIJPSECSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34, spark 4.0 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PHZYBBALVYJRIB-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccc5)CC4)cc3n21 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UGQWPWIPFYFCFJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCNCC3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WUIUUVBYVFIOBO-VCZUEJTGSA-N COC(=O)CCN1CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N6CCC[C@H]6C(=O)N(CCC(=O)OC)CC(=O)N[C@H](C(C)C)C(=O)O[C@H]5C)c-4nc23)C(=O)N[C@H]([C@H](C)O)C(=O)N2CCC[C@@H]2C1=O chembl_34 6.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OEISOIBOIKEEAX-CHOAUDEJSA-M CC(=O)N/C=C\SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1.[Na+] chembl_34 6.0 6.0 gram-positive +KGTUIFICNCCPRE-HDOZWMSGSA-M C[C@H](N)C(=O)NCC1CC(SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1.[Na+] chembl_34 5.0 5.5 gram-negative +DVAZCVWCQRZFNH-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=Cc4cc(-c5cccs5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RMJWZYSGYUFGGN-JWXNFZIQSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccccc2OC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QCDUDCMGMXMBNY-BLRBWOHLSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]c3ccc(OC)cc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IBPPFKCBZPSUDB-OLODTLNMSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YOFABCNLJDKGDM-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(Cl)c(N4CCNCC4)cc3n21 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +WQMWSGCVHUOHRW-UHFFFAOYSA-N Cc1c(F)c(N2CCC(N)C2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OEISOIBOIKEEAX-IVKIPTCKSA-M CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1.[Na+] chembl_34 6.0 6.0 gram-positive +HCIZDQXJAYGWBW-TXOMYBANSA-M CC(=O)N/C=C\[S+]([O-])C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1.[Na+] chembl_34 6.0 5.0 gram-positive +WKRSSAPQZDHYRV-UHFFFAOYSA-N CC1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +LLCOQPLUQLDBRS-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +AGACBSLAVHTYFF-MBCHZQMVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cc(Br)ccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MERIRYSIMGJDOM-UHFFFAOYSA-N NC1C=C(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +MKSDDVVVIQYNJW-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(N)cc5)CC4)cc3n21 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +DCJVFXRVSQSBMS-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)cc3n21 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +ZNKORRFXZWDAPM-UHFFFAOYSA-N Cl.O.O=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)CS2 chembl_34 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GDHCLNWKEUXYPH-UHFFFAOYSA-N O=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)C(c1ccc(F)cc1)S2 chembl_34 6.5 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AOWOXYYUPIDXLF-UHFFFAOYSA-N CCNCC1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3CC)C1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +KENRCZCOVZMRBM-UHFFFAOYSA-M C[N+](C)(Cc1ccc(-c2ccccc2)cc1)c1ccc(CN2CCSCC2)cc1.[I-] chembl_34 5.0 acid-fast +UMYZBOQIXJEXEH-RSAXXLAASA-M CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC(=O)[O-])CC3)c(F)c2)C(=O)O1.[Na+] chembl_34 5.0 gram-positive +KOWKQIPLNYFXLH-MAKCPWPFSA-N CO/N=C(\C)C=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZNIVVAKPLIDJX-RYJHNMOKSA-N CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O)C(O)C1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC chembl_34, spark 4.0 4.0 ['Neutral glycosphingolipids'] ['Sphingolipids'] ['Fatty acids'] fungi +FLBXKHJEHCERTE-UHFFFAOYSA-N CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +MZDAPXGBGNUPMF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CCC(N)C3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +HCIZDQXJAYGWBW-BISRQADZSA-M CC(=O)N/C=C/[S+]([O-])C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)O)[C@H]2C1.[Na+] chembl_34 6.0 6.0 gram-positive +REBPUWVVXMKTDV-AWEZNQCLSA-N COc1ccc(-c2c(F)cc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)ccc1=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VMZUSUSAWOEPHJ-AVMQYHNESA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2CO chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +VKLWXHSZGIAZDC-QFGAKHKWSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O chembl_34, spark 4.0 ['RiPPs-Microcins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FVZCPYKBKULWFW-LYOFTITOSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34, spark 4.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XPOKNTCBOJPABC-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(-n4ccnc4)cc3n21 chembl_34 5.5 7.0 [] [] ['Alkaloids'] gram-negative +DCWADFKHSDZNNE-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3CS2)CC1 chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +TZEZJWUHCNSXLC-KRWDZBQOSA-N CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KZSKIDBMTSZKLE-KIFSZDOYSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +FXHKZPNHDSOFGV-UHFFFAOYSA-N Cc1c(F)c(N2CCC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +UZHGLQKAGGNWLP-OTSSUHEOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc3nccnc3c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +HESFZADEDUAEQE-RBRLJPCBSA-L CC(=O)N/C=C\SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)OS(=O)(=O)[O-])[C@H]2C1.[Na+].[Na+] chembl_34 6.0 5.0 gram-positive +UOEJTOZVTRSQBK-NJBPCOQUSA-M C[C@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+] chembl_34 5.0 5.5 gram-negative +OPQFBEINIZFJPX-GDGUIRGDSA-N CCOC(=O)/C(C#N)=C1/CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)C1 chembl_34 5.0 gram-positive +QQHWPXWWDVBMDQ-UHFFFAOYSA-N NC1C=C(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SCKJAQPJHWGXRA-UHFFFAOYSA-N Cc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ADCCECQEBUHJEO-UHFFFAOYSA-N Cc1c(F)c(N2CCC(C)(CN)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 9.0 7.0 [] [] ['Alkaloids'] gram-positive +XZNQOBYNPFMFPP-UHFFFAOYSA-N Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RQZAPAQJWUAGGA-RVFRPEOPSA-L CC(=O)N/C=C\[S+]([O-])C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)[O-])[C@H]2C1.[Na+].[Na+] chembl_34 5.0 5.0 gram-positive +AHXAOPPVZADYOT-BUGJZLELSA-L CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)[O-])[C@H]2C1.[Na+].[Na+] chembl_34 5.0 5.0 gram-positive +PNHBWUFJXVGIPP-SXLYUPOASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3C[C@@H](CCO)CC[C@@H]3[C@H]12 chembl_34 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CQFYGADKJZMPEM-DZEOHESKSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3COC(CN)C3)[C@H](C)[C@H]12.[Na+] chembl_34 5.5 6.5 gram-negative +AVFGAJBGABVJSU-JWXNFZIQSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccccc2SC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AIJTTZAVMXIJGM-UHFFFAOYSA-N Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 6.75 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CXGIPLAZIAHJFD-KRWDZBQOSA-N C#CCNc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)ccc1=O chembl_34 6.0 6.0 [] [] [] gram-positive +UDWYVWJTLIUACZ-JWXNFZIQSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cccc(C)c2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FLWWEGQMFFPRNZ-JOEWEERZSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccccc2I)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JMVJPJNYTXMJHK-XMSLSOGOSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)CCc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CQYHNLFWOGWAJL-OGTQUSPASA-N CCCCCCCC/C=C/CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O)C(O)C1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC chembl_34, spark 4.0 4.0 4.0 4.0 ['Neutral glycosphingolipids'] ['Sphingolipids'] ['Fatty acids'] fungi +MWTCQTAXEMIKDN-YZSYQXPTSA-N C/C(=C\c1ncc(-c2csc([N+](=O)[O-])c2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 4.5 gram-negative +SVGNDDVZMASBKG-FKNIPVPMSA-M CCN1CCN(C(=O)NCC2CC(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CO2)C(=O)C1=O.[Na+] chembl_34 5.0 5.0 gram-positive +HCQUCGFZKMGBSK-RFACSWCZSA-N C[C@@H](N)C(=O)NC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)C3[C@H]2C)CO1 chembl_34, spark 5.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VYUIKOIHOSRPTD-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C(C#N)C#N)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +QRPOLOPBFMXKHA-WQGFDPGOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C/C(C)=N/O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RMFLSFOARRWYQQ-INIZCTEOSA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +PCNGNXSBBKEQRY-JFHJVUCXSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cc(OC)ccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FTCDLPYLHNMBFV-UHFFFAOYSA-N Cc1c(F)c(N2CCNCC2)c(Cl)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ROFMIDIHHDMFDJ-CHGZYNGBSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@@H]5C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)O[C@H]2C)c(N)c1=O chembl_34 6.5 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SAESDGPERCNHBK-UGEJHEHSSA-N C[C@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C chembl_34, spark 5.5 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GVYXAAPDHKZYDW-YRMPDQGYSA-N C[C@@H](N)C(=O)NC[C@@H]1COC[C@@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C chembl_34, spark 5.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SQBSUBZMIMZQRX-XFWNCYICSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)CCCNC(C)=N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AUTPSEXQJQWINW-AQUDXKBXSA-N C/C(=C\c1ncc(-c2ccc([N+](=O)[O-])s2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 6.0 gram-negative +QJCQBXDZCGETSF-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3ccccc3)S2)CC1 chembl_34 5.5 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SYRRVFYIEZPLKW-UHFFFAOYSA-N Cc1c(F)c(N2CCC(N)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +BDHLFYRJPDRCBK-UHFFFAOYSA-N Cc1c(F)c(N2CCC(C)(CN)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 8.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SEGLTKCPPIOAKN-FOFAZALDSA-M CC(=O)NCC1CC(SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1.[Na+] chembl_34 5.0 6.0 gram-negative +GVYXAAPDHKZYDW-FCSJURGOSA-N C[C@@H](N)C(=O)NC[C@H]1COC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C chembl_34, spark 5.0 6.25 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MVFISDCLPOUIRG-FOIJNAPTSA-N CO/N=C/C=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SQDYTBFWHCRDGO-VZCZCYRESA-N C/C(=C\c1ncc(-c2ncc([N+](=O)[O-])n2C)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 6.0 6.0 gram-positive +MQEAKMHUQOXBCI-UHFFFAOYSA-N C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +FPEYRRHTPROXFV-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(Cl)c(N4CCN(C)CC4)cc3n21 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +SAWUONRICWFPOS-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CCNCC3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +JMEBLJABUPGZDY-PDSLFYOWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3ccccc3c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +KHOYTKJASHTRDV-GDFYXYIUSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3ccccc3c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +VDQGPTYZMUVATR-YIGDQZILSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cc(C(=O)O)ccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WJJMPCGZKYVLGV-LUOCQZEQSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C2Cc3c([nH]c4ccccc34)CN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VWIUSWRBKBFSGQ-UEFWEDHNSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCNC(=O)OCc2oc(=O)oc2C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +JQZYIGBNRZNOIB-CAPUPCNHSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCNC(=O)OCc2oc(=O)oc2C)NC(=O)[C@H](CCCCNC(=O)OCc2oc(=O)oc2C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCNC(=O)OCc2oc(=O)oc2C)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +RGVMPVJZFYDSQV-FRTKBESISA-L CC(=O)N/C=C\[S+]([O-])C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)OS(=O)(=O)[O-])[C@H]2C1.[Na+].[Na+] chembl_34 4.0 4.0 gram-positive +JENQURQZIUBPQC-MZMRRAFISA-L CC(=O)[N-]/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)O)[C@H]2C1.[Na+].[Na+] chembl_34 6.0 5.0 gram-positive +QPNMZZONOWLDDU-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C(C)C#N)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +JJTPSSIPYLQJFA-LYBBGEHUSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)CCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NEGDFZWUZOFPLJ-GXOFVBOMSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UUSMCJLCCPRPET-MUHWQFMASA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VAZZEBRYQVYRNZ-UHFFFAOYSA-N CN(Cc1ccc(-c2ccccc2)cc1)c1ccc(CN2CCSCC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MPWDQOAKBGGLHB-SODCLEOYSA-M C[C@H](N)C(=O)N[C@@H](C)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+] chembl_34 5.0 5.5 gram-negative +YDTYEHGCPYDFRL-JKVRJCEYSA-N CC[C@@H](C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C chembl_34, spark 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HPVXVPPESODPEA-MBCHZQMVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccc(F)cc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PSWROMFBXASWNT-UHFFFAOYSA-N O=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)C(c1ccccc1)S2 chembl_34 6.5 8.0 [] [] ['Alkaloids'] gram-negative +KNZIBBYIVPNHHD-UHFFFAOYSA-N CC1(CN)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +NCOZBJVYUVQCQT-QTRZJLDISA-N Cc1c2oc3c(C)ccc(C(=O)N[C@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(CCC(=O)O)CC(=O)N[C@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N(CCC(=O)O)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O chembl_34 6.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RKVAAUHQWQYZTR-UHFFFAOYSA-N CN(C)CC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC42CC2)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FBNUXMMOVSDLKF-UHFFFAOYSA-N c1ccc(-c2ccc(CNc3ccc(CN4CCSCC4)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KEIVGOROUOTWOX-UHFFFAOYSA-N COc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ARJYEWSJILXADT-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC=O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RRHWFXDRPLJXGX-FUCMILKSSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cccnc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FGUNBAGXXXGCSF-DYISXROESA-N NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34, spark 5.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HMEMJCDGILDMLG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(C3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YWHOFCJTAPFWLJ-PNVICTNSSA-N C/C(=C\c1ncc(-c2ccc([N+](=O)[O-])o2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 5.0 gram-positive +VHUCPMZFZUTSOD-KRWDZBQOSA-N CCOC(=O)C(C#N)=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 gram-positive +VLOASDDOUYFINA-SFHVURJKSA-N CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IQFDZDKYUNJBCU-RCNUKSLBSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccccc2NC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IFCLAKVQGLUPIU-AFGNKEPBSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccccc2N(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MGYISHKUAJMCDU-LWWHMQJCSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cccc(OC)c2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DAWDIWXWDRWSES-UGSCDSAKSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MCFUFGHOYHSJHJ-DEBAOHRASA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PFCYOGSSDAHUQE-NACWHSTLSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)O chembl_34, spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KLODSOBFASNQSI-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNC(=O)C4)cc3n21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PGAZCJOUPQNECH-UHFFFAOYSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RPQZZKCWHJKWAW-HNNXBMFYSA-N C/N=c1\ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)ccc1O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +YAIKJWUQCXYYAK-YINNELIFSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3C/N=C\N)[C@H](C)[C@H]12.[Na+] chembl_34 5.5 5.5 gram-positive +RURIDKJJIXWPPJ-PKDNWHCCSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC(C)OC(C)=O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KZOYSPQSNYHKQY-YIGDQZILSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cc(O)ccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BJZWSYKTPXKNRN-LNYCCRNOSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XYTMNDVPURKIKW-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCSCC4)cc3n21 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LKNVLXARJIDGMB-UHFFFAOYSA-N CCc1c(F)c(N2CCC(N)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZHKOPMSOBOQYRH-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QPXGGANJAPOENA-HDISWEEQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3ccccn3)s2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 8.0 5.0 gram-positive +NNNFPVMXPRCIMS-OTSSUHEOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3cccnc3c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.5 6.0 gram-positive +GKPWYPTZTOWYDE-UHFFFAOYSA-N COc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2Cl)ccc1=O chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DXIRUJVPTOMPFH-ITXQSEJKSA-N C[C@H]1C(S[C@@H]2CCO[C@@H]2CNC(=O)[C@H](N)Cc2ccccc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.5 6.0 [] [] ['Amino acids and Peptides'] gram-negative +UODJIJVMCKOBBC-MMIMICDASA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DUNTYOHEAWWNNT-KDLPXMGDSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34, spark 4.0 4.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BGFBFVIIKMMZEC-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)cc3n21 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +BINLVUOYKOSXHE-UHFFFAOYSA-N O=C(O)c1c2n(c3cc(N4CCNCC4)c(Cl)cc3c1=O)CS2 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KCFGOPGTZAABMI-UHFFFAOYSA-N CCc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +YCLIGZUYWGZQTM-UHFFFAOYSA-N Cc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +AHXAOPPVZADYOT-VNODRJFJSA-L CC(=O)N/C=C\SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)[O-])[C@H]2C1.[Na+].[Na+] chembl_34 4.0 4.0 gram-positive +JBPAWJMDARDLTI-HNNXBMFYSA-N COc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)ccc1=O chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ILRYTTFLFBIDAW-JXXQRMDFSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3CN)[C@H](C)[C@H]12.[Na+] chembl_34 6.0 5.5 gram-positive +UOEJTOZVTRSQBK-VWUPCPORSA-M C[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+] chembl_34 5.5 6.0 gram-negative +HCQUCGFZKMGBSK-FCSJURGOSA-N C[C@@H](N)C(=O)NC[C@@H]1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)C3[C@H]2C)CO1 chembl_34, spark 5.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GJJSZBAIPMVPLO-UHFFFAOYSA-N Cc1c(F)c(N2CCNC(C)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 8.0 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PXIHARSJDFSIEX-IRVDOUHXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +BEZKVXWUGYBPJM-HYPVOKNQSA-M CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)O)[C@H]2C1.[Na+] chembl_34 6.0 6.0 gram-positive +AMNBYWRYJLYLAK-UWHIDBLNSA-N COCC[C@H]1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1 chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AFIMUUSGRZSMCR-WUCLZUGASA-N CC(C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C chembl_34, spark 6.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DAUDNOHUBCAECI-SCZVLLBFSA-N C[C@H]1C(SC2COC(CN)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.25 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IFZFZCAHNJBBQN-RCNUKSLBSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cc(C)ccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KKJAWYNTKCNPPY-MSSRNKRHSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JFCDDQOGNAGVTE-IXQHNDDQSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)O chembl_34, spark 4.75 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XVSXDEQGPWFWBK-OCINIJODSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCNC(=O)OCc2oc(=O)oc2C)NC(=O)[C@H](CCCCNC(=O)OCc2oc(=O)oc2C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCNC(=O)OCc2oc(=O)oc2C)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +CMRZMWJDSXREEZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CCC(N)C3)cc21 chembl_34 6.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AUAOSGCSJPIWHK-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(O)CC4)cc3n21 chembl_34 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OGRPUZPOGXILBH-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC42CC2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZAYFPQIWYCVFCM-YKGSATMGSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3COC(C/N=C/N(C)C)C3)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 6.0 gram-negative +PZOBASKQCKYROF-YINNELIFSA-M CNC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+] chembl_34 6.0 5.0 gram-positive +DTNWDBNVPLMUMV-NBNGTGRASA-N C[C@H]1C(S[C@@H]2COC[C@@H]2CN)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VMLLZDPHHSZBPA-MBCHZQMVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cc(F)ccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MJXNZPCJNZZCAV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(C3=CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +XQUDASONXZVNEJ-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)cc3n21 chembl_34 6.5 8.0 [] [] ['Alkaloids'] gram-negative +HHVRCNXDTGNIMZ-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(c3ccc(F)cc3F)S2)CC1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +JXYOELIBDPKZFO-VJFSCGKDSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3COC(C/N=C/N)C3)[C@H](C)[C@H]12.[Na+] chembl_34 5.5 5.5 gram-positive +SAESDGPERCNHBK-HEEVDMCOSA-N C[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C chembl_34, spark 5.0 6.25 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ULQJRGOKDRVZEV-YQFDWMJNSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C/C=N/O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UNOILETVJXDXGR-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=Cc4cc(-c5csnc5C)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FXKSUSJRBOTKLH-XPMBKAHXSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34, spark 5.0 4.5 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +USEJRFJWOAADSD-UHFFFAOYSA-N CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1 chembl_34 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PUYDDJZAKVGXFI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CCNCC3)cc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +PJEHPXCSJZYBDN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC(C)NC(C)C3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PNZILQZIFUUTGZ-UHFFFAOYSA-N CC1COc2c(N3CCC(CN(C)C)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +KLUVCLVZGZNHBB-UHFFFAOYSA-N COc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2C(F)(F)F)ccc1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YYAAMVGENLUECV-KRWDZBQOSA-N CC(=O)C=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TYZROVQLWOKYKF-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34, coadd_03_01-02-2020, spark 6.0 5.0 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +PDNHJHPPDNOSER-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C(C#N)C#N)C3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +OCSZCZVBSOLQFS-ZOXXBJGRSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C2COc3ccccc3O2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YHRXPOLYCUTZAM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +JZLYBYROIFJFEV-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC(C)(OC(=O)CCl)OC(=O)CCl)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NXURFQUTFNPHCR-YGETVADRSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(C)CC(=O)c2ccccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UVFYANYUVOLGBR-MPYFZUAFSA-N CCCCCCCC/C=C/CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O)C(O)C1O)[C@H](O)[C@H](O)CCC/C=C/CCCCCCCCC chembl_34, spark 4.0 4.0 4.0 ['Neutral glycosphingolipids'] ['Sphingolipids'] ['Fatty acids'] fungi +IUVUYVQDAZXHCH-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(C3=CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +ZSCGKRIOKYDHMH-SQXYYHDASA-N C/C(=C\c1ncc(-c2ccc([N+](=O)[O-])cc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 7.0 5.0 gram-positive +DOAFFQSVVKYIJT-VKIWQJKYSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCNC(=O)OCc2oc(=O)oc2C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCNC(=O)OCc2oc(=O)oc2C)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +DXIRUJVPTOMPFH-WAPRAFGESA-N C[C@H]1C(S[C@@H]2CCO[C@@H]2CNC(=O)[C@@H](N)Cc2ccccc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.5 5.5 [] [] ['Amino acids and Peptides'] gram-positive +BEMABWDCACZMKN-HECSCLNYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC/C(=C(\C)C#N)C3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +OYQRGIWYEXJOBB-MQPPRBSJSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccc(N)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AIFZKPFXETYDKG-BBJTWQNASA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2cncs2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JUMUJDZLJMFZFN-YDJIYCHUSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)CCc2csc3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VAJSANOUGMLYIV-FCMJWHMMSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RQZAPAQJWUAGGA-IVTRRVRVSA-L CC(=O)N/C=C/[S+]([O-])C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)(C)OS(=O)(=O)[O-])[C@H]2C1.[Na+].[Na+] chembl_34 5.0 5.0 gram-positive +NDRVWZKEWVGGDR-LTIOFSBESA-M CC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+] chembl_34 5.0 6.0 gram-negative +YIAPMNGTDDBGBX-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 gram-positive +NPNIAEZDEQXBJP-MBCHZQMVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cc(Cl)ccc2N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FFBAQTKVYKXGOO-CIJNUWAJSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CBHVQNBRMQPDQO-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(C3=CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +XQCMCRJFPLKEPF-UHFFFAOYSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +SFHOGQGHJGUGAL-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCOCC4)cc3n21 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +REBPUWVVXMKTDV-UHFFFAOYSA-N COc1ccc(-c2c(F)cc(N3CC(CNC(C)=O)OC3=O)cc2F)ccc1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZWLIHFLLOMQQJX-NJLXAIAUSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MZKSQLDJLRXIRS-HJNHWVMWSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZLGFTTBBGWHGDS-UHFFFAOYSA-N CCC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)cc3n21 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LSLQLOXETFSCKH-UHFFFAOYSA-N O=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)C(c1ccccc1F)S2 chembl_34 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WBVCYTXKEYQJFB-UHFFFAOYSA-N Cc1c(F)c(N2CCC(N)C2)c(Cl)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +GTEVPIKPSKJEMG-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(N4CCNCC4)c(F)cc3c1=O)OCC21CC1 chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NPOINZUONRYRCB-QRTGWHAESA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3COC(C[N+](C)(C)C)C3)[C@H](C)[C@H]12 chembl_34 5.0 6.0 gram-negative +CDQUIHZRFQGVEP-INIZCTEOSA-N CCOC(=O)C(Cl)=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AJPGHCRLQYSAES-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC(C)(OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PBPBKPQAIVXKHU-MQPPRBSJSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2cccc(N)c2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UAGKYGWPCRMXNP-YVXLKDHSSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2c(N)ccc3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UYTMHDVCFAXYBJ-KIXIQPOASA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)CC(C)(C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VRAICBAQCGHRTB-YZSYQXPTSA-N C/C(=C\c1ncc(-c2cc([N+](=O)[O-])cs2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 4.0 gram-positive +WUHZZIORFGVDDD-UHFFFAOYSA-N CCNCC1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 8.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VDLUURWHKGLOHH-UHFFFAOYSA-N CCNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C1 chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IRAUNIOCSQZCAD-NGQAZARNSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +NLANGLOTBDPDAP-SHYDXSGKSA-M CC(=O)N/C=C\[S+]([O-])C1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)O)[C@H]2C1.[Na+] chembl_34 5.0 4.0 gram-positive +UIUOWCKXHRJAJF-KJVZHSBYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC/C(=C/C#N)C3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +UVTIQSZOSYWFBZ-HJNHWVMWSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2ccc(N)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LFVLGMVKGXXBAA-BBJTWQNASA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RTYAPSIPEBFAJZ-UBMSIGBCSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)CCc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SUXQDLLXIBLQHW-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21 chembl_34 6.5 8.0 6.0 [] [] ['Alkaloids'] gram-negative +ZTPAZQMBBUBRMX-UHFFFAOYSA-N Cc1c(F)c(N2CCNCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +HCWDBYFJHFDLPF-UHFFFAOYSA-N CCc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +RJURFGZVJUQBHK-IIXSONLDSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O chembl_34, spark 7.5 4.5 5.5 6.5 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HESFZADEDUAEQE-MZMRRAFISA-L CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)OS(=O)(=O)[O-])[C@H]2C1.[Na+].[Na+] chembl_34 6.0 6.0 gram-positive +JBPAWJMDARDLTI-UHFFFAOYSA-N COc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)ccc1=O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LLHBZIGVUQTUQM-FPDOWEKPSA-M CNCC(=O)NCC1CC(SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CO1.[Na+] chembl_34 5.0 6.0 gram-negative +DTNWDBNVPLMUMV-XHNWCWTBSA-N C[C@H]1C(S[C@H]2COC[C@H]2CN)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WZSUHNYBDLIUSN-UHFFFAOYSA-N NC1C=C(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +SLNJQNWRUVYOMY-UHFFFAOYSA-N CCNCC1CCN(c2c(F)c(C)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +VOAMZLQGCCAOOO-ZRYCIFJMSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H]([C@H](C)O)C(=O)N5CCC[C@@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)O[C@H]2C)c(N)c1=O chembl_34 6.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LUIZNPZPWBPWBE-JZIYNQIVSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3CN(C)C)[C@H](C)[C@H]12.[Na+] chembl_34 5.5 6.5 gram-negative +YNSCOCQUWARGSM-KFQJBTDOSA-M CCN1CCN(C(=O)NC[C@H]2OCC[C@H]2SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C(=O)C1=O.[Na+] chembl_34 5.0 6.0 gram-negative +DRCJWYSQCKXGGG-UHFFFAOYSA-N CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(CCO)CC4)cc3n21 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +QWBDTEPBUHADCN-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2Cl)c(=O)c(C(=O)O)c2n3CS2)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +IFUYUUJLTOXJNI-GDCFZTHASA-N CCCCCCCCCCCCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@@H](CO)[C@H](O)[C@@H]2O)O[C@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SOOLNUOIXZEEPO-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2c(F)c(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +OGCYSLHCXITFBQ-UHFFFAOYSA-N O=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UALIIGYAUNFWEZ-UHFFFAOYSA-N OC(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +YRFHIEKXDRILPA-AEFFLSMTSA-N O=C1O[C@H](c2ccc(Cl)cc2)[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 6.0 [] [] [] fungi +JATVZOFUXQKRNL-SJLPKXTDSA-N O=C1O[C@H](c2ccc(F)cc2)[C@@](Cn2cncn2)(c2ccc(F)cc2)O1 chembl_34 6.0 [] [] [] fungi +KBVUDVCCWHVIAI-WRPZMCFTSA-N C/C(=C\[C@@H]1CCCN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1 chembl_34 4.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +JUIMFYRDJBEJNL-HJOKIUIXSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5cccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 6.0 gram-positive +MWKDKHNZDVQKOG-HEJNULLJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(C#CCN(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 gram-negative +KBFSVMFIUDUJCL-UHFFFAOYSA-N CC(=O)C1=C(O)SC(CCC(C)CCCC(C)C)C1=O chembl_34 6.0 6.0 [] [] ['Polyketides'] gram-positive +WMGUACZKVTWELG-XFXZXTDPSA-N CC(=O)C1=C(O)SC(C)(C/C=C(/C)CCC=C(C)C)C1=O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +GBLGUALQMKIIMW-UHFFFAOYSA-N O=c1oc(-c2ccncc2)ns1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HMUSQMMHPGFRFE-LVWRFRQCSA-N NC1=NC[C@@H]([C@H](O)[C@@H]2NC(=O)[C@@H](Cc3ccc(O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H]6COC(Cc7ccccc7)O[C@H]6[C@H](O)[C@@H]5O)[C@H](O)[C@@H]4O)cc3)NC(=O)C(CC3CCCCC3)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]3CN=C(N)N3[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)NC2=O)N1 chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DFMILIXBNASYAD-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(=NO)CC3)c(F)cc2c1=O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +VZHNABHTHHSJNZ-AWQFTUOYSA-N CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JKHMLEFYWAGOQP-UHFFFAOYSA-N O=C(Nc1ccccc1)c1cc(Cl)cc(Cl)c1O chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FTSGHIBZZRDGGN-BXUZGUMPSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VHXNDSDIDKXEFR-UHFFFAOYSA-N CC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +YRFHIEKXDRILPA-SJLPKXTDSA-N O=C1O[C@H](c2ccc(Cl)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 7.0 [] [] [] fungi +NNKPYLLWOOXAAS-HUUCEWRRSA-N CC(C)[C@H]1OCO[C@]1(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +YOVWXHDIJVHRLM-UHFFFAOYSA-N CC(C)C(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZSZFKFQQLNXTMB-UHFFFAOYSA-N CC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +GQUWFRJNNINRQS-UHFFFAOYSA-N CCCCC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccccc1Cl chembl_34 6.0 [] [] ['Alkaloids'] fungi +JMZJOQIVTXIKOJ-UHFFFAOYSA-N CC(O)(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MPFJVTXECQSEHQ-UHFFFAOYSA-N CC(C)CC(=O)C(=O)NCCc1cn(-c2ccccc2)c2ccccc12 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OHYCLACLIAWZLD-UHFFFAOYSA-N CN(C)CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +CKVMCXLRJDOBNO-HSHFNZQOSA-N CCCCCO/N=C/C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MKMXEOIBEFRGOU-LJBGJQQGSA-N CCCCC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)=NO1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CTSDOCKEHAAILK-MNOYMAJVSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C2=NOC(C4CCCCC4)C2)[C@]13C(=O)O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] fungi +WYAAOCQHQHNIGX-BNVPNJJTSA-N CC[C@H]1OC(=O)/C(C)=C(/OCOCCCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VAITUGAHTKNFDA-POHAHGRESA-N CC(=O)C1=C(O)S/C(=C\c2cccc(F)c2)C1=O chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MRKHBZRXPVADHR-UHFFFAOYSA-N O=c1oc(-c2cnccn2)ns1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NDAFEWFOUCZEQM-NCDCRANVSA-N C[C@@H](c1ccccc1)C1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AOZZWFDOCSYBFB-DNTJNYDQSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CC/C(=N\O)C3)c(F)cc2c1=O chembl_34 7.5 6.5 [] [] ['Alkaloids'] gram-positive +SJQBHPJLLIJASD-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O chembl_34 6.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GPDWSZVQZCIAQH-JJJXSFMDSA-N CCCCCCCCSSCCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@@H](CO)[C@H](O)[C@@H]2O)O[C@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RXOZTHGZRQYJTA-UHFFFAOYSA-N Cc1ccc(C(=O)C(O)(Cn2cncn2)c2ccc(C)cc2)cc1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +SLGHAIOMADZGCM-UHFFFAOYSA-N O=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccccc1Cl chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SYEUQIGXCDKCFF-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +ANLXICFIPWEMIN-UHFFFAOYSA-N OC(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +SMLGHNHFBWXANX-UHFFFAOYSA-N CC(C)CC(=O)C(=O)NCCc1cn(C(C)C)c2ccccc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AYRRQNKDFLDXSM-KPZZCZRDSA-N COC/C(=C\[C@@H]1CCCN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1 chembl_34 7.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +PJCHTGWELSUWRY-HJOKIUIXSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3C(=O)c4cccc5cccc(c45)C3=O)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +QGJVTUIQIULLMU-UHFFFAOYSA-N CCN(CC)CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +XGRODDAWSNAYLR-GQOMQJQLSA-N CCCC[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +IPKQNXWFXWCKGC-ASIIUGTMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(C#CCOC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 gram-negative +UJFHOMVWUHCENF-HSHFNZQOSA-N COCCOCCO/N=C/C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +JVCGORQOXXSIEI-IRBVCQECSA-N CC[C@@H](C)CO/N=C/C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UTADZSXWEHTAEH-LRTDBIEQSA-N C[C@H]1N(C(=O)c2ccc(OC(F)(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +XPTBRYWPLPNNOG-ZNCFFGBLSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +MRHRSZKSCAAXNV-UHFFFAOYSA-N O=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HPMZQIUECVXJCU-MYKKPKGFSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CC/C(=N/O)C3)c(F)cc2c1=O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +KZZOZBGNUFBDEN-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)c(O)cn3-c2nccs2)C1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +PFPSLDIMDLDHEL-HZGVNTEJSA-N O=C(CSc1nc[nH]n1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GQKRRCPJBQZXKH-UHFFFAOYSA-N CC(C)CC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +WCMIQMUWHYYLEZ-UHFFFAOYSA-N O=C(C1CCCC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +DBNSJQYHNPJTNN-UHFFFAOYSA-N CC(O)(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +FVEFNLKTYCLOKS-UHFFFAOYSA-N CC(O)(c1ccc(F)cc1)C(O)(Cn1ccnc1)c1ccccc1Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +LFBOIMWHYNZQRM-UHFFFAOYSA-N CC(C)(O)C(O)(Cn1cncn1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KIMIDHGECSSZSL-UHFFFAOYSA-N O=C(c1ccccc1Cl)C(O)(Cn1ccnc1)c1ccccc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +RMHMRWNUYJJCRN-UHFFFAOYSA-N CCCC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DDNXUXQZTINNRX-SJLPKXTDSA-N O=C1O[C@H](c2ccc(Cl)cc2Cl)[C@@](Cn2cncn2)(c2ccccc2)O1 chembl_34 6.0 [] [] [] fungi +JEZLUVLJQUQTJY-UKRRQHHQSA-N CCC[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZUPCMHBLKUSDDE-SJLPKXTDSA-N Fc1ccc([C@H]2OC(=S)O[C@]2(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JOWCZFAKWLYOKW-UHFFFAOYSA-N CC(C)C(C)(O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] fungi +SKZCZQAWBHOYAF-KPZZCZRDSA-N CSC/C(=C\[C@@H]1CCCN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1 chembl_34 5.5 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MVKGRIHKSLEKTE-UHFFFAOYSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WVBPLRWJMNAOOS-UHFFFAOYSA-N CC(=O)C1=C(O)SC(C)C1=O chembl_34 4.0 5.0 [] [] ['Polyketides'] gram-negative +QJHNXGWLYVMQTP-WHIIXXIBSA-N C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H](O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +IPHPAMMGXDZTLF-UHFFFAOYSA-N CON=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +JFCGWFCUPMNCNL-UHFFFAOYSA-N CON=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PJPHMKHGQPLJID-UHFFFAOYSA-N Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)cc(Cl)c1O chembl_34 6.0 gram-positive +OAKGOJCUHFEEFK-UHFFFAOYSA-M NC(=O)c1ccc(NC(=O)N2CCC3C2C(=O)N3OS(=O)(=O)[O-])cc1.[Na+] chembl_34 5.0 gram-negative +JJRPGTDCVGPNIH-GMSGAONNSA-N COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3noc(C(Cl)(Cl)Cl)n3)[C@H]2SC1 chembl_34 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NCSJOQAXEVIINI-UHFFFAOYSA-N COc1ccc(C(=O)C(O)(Cn2cncn2)c2ccc(OC)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +BXYIZXJCUAYVBX-SJLPKXTDSA-N O=C1O[C@H](c2ccccc2Cl)[C@@](Cn2cncn2)(c2ccccc2Cl)O1 chembl_34 5.0 [] [] [] fungi +DOHHCFXEWHXNNF-RSCHEWFFSA-N O=S1O[C@H](c2ccc(Cl)cc2Cl)[C@@](Cn2cncn2)(c2ccc(Cl)cc2)O1 chembl_34 5.5 [] [] [] fungi +PIBMAAVSHDRNQT-MLGOLLRUSA-N Nc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)c(-c2ccccc2)s1 chembl_34 8.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BPINGHRSGOCBJJ-UHFFFAOYSA-N CC(C)CC(=O)C(=O)NCCc1cn(C)c2ccccc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WIHJTRXAYSNDID-QBWCJWQGSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(/C=C/[C@@H]3CCCN3)C[C@H]12 chembl_34 7.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WJWUOTOVZPEDNK-KEMBVOLYSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(/C=N/OCCCC(F)(F)F)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NVMSUMKCADZEIG-PWVVFKCRSA-N CCC(C)(C)CC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)=NO1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KNXQDBLTIYINIQ-WDZFZDKYSA-N CC(=O)C1=C(O)S/C(=C\c2ccc(C#N)cc2)C1=O chembl_34 6.0 gram-positive +VHVPQPYKVGDNFY-UHFFFAOYSA-N CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O chembl_34, coadd_03_01-02-2020 6.0 5.0 7.0 [] [] ['Alkaloids'] fungi +NBIRGKJYBWLDLM-WCBMZHEXSA-N N[C@H](C[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WBEQZBOQRCTTMD-WCBMZHEXSA-N N[C@H](C[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O chembl_34 6.0 gram-positive +YQNAJHWFEMJJDV-RHZKIHLRSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@](C)(NC(=O)C(C(=O)[O-])c3ccc(O)cc3)C2OC1.[Na+].[Na+] chembl_34 5.0 gram-negative +DCEOXBNBESWMQT-BXUZGUMPSA-N O=C(COc1ccc([N+](=O)[O-])cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 8.0 6.0 gram-positive +URYVKOHIIZNIEO-UHFFFAOYSA-N O=C(c1cccc(Cl)c1)C(O)(Cn1cncn1)c1cccc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +JEIYVTHBQUEXEF-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GXPWOJXVEFQNGN-UHFFFAOYSA-N CCCC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +AJBFTKKXGPDMJF-UHFFFAOYSA-N CCCCC(O)(c1ccccc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +WXEOVZHKJXFPPI-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +WAUPCDWFAMWPFD-UHFFFAOYSA-N CCCCCC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +TTWQTLCIFLYJBP-UHFFFAOYSA-N OC(c1ccccc1)C(O)(Cn1cncn1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HPXHHPSHSQYSGC-UHFFFAOYSA-N COc1c(N2CCOC(CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ASUQGWOIKGRIQQ-VSYZXMJYSA-N C=C[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ZDTFFUKTJKTJNX-PXNMLYILSA-N CC(=O)C1=C(O)S/C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)C1=O chembl_34 6.0 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MJXZACJLKXIVQE-JKSUJKDBSA-N N[C@H](C[C@H](Cc1cccc(-c2cc3ccccc3s2)c1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KXWQWZMJCRPAQI-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)c(C=O)cn3-c2nccs2)C1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +PNZPBTUHPQUVRK-KBPBESRZSA-N CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C=O)cn3-c2nccs2)C[C@@H]1OC chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ITVZJOQMCVKXFI-BKNMRUJSSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2OC2C[C@](C)(NCCCSSCCCN[C@]3(C)C[C@@H](O[C@H]4[C@H](Oc5c6cc7cc5Oc5ccc(cc5Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]7C(=O)N[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c7cc(O)cc(O)c7-c7cc5ccc7O)[C@H](O)c5ccc(c(Cl)c5)O6)O[C@H](CO)[C@@H](O)[C@H]4O)O[C@@H](C)[C@@H]3O)[C@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OPQLHIVKBJQWCK-RHSMWYFYSA-N COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc4ccccc34)[C@H]2SC1 chembl_34 6.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QIRBSFULTGOKSX-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2F)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BYNQSWQNNJNNDS-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +FABRZCZERVHQNC-UHFFFAOYSA-N CC(C)(C)C(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] [] fungi +SBUDRZGQCZUKHG-UHFFFAOYSA-N CCCCC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QCCVNGXNPDINLL-UHFFFAOYSA-N OC(Cn1cncn1)(c1ccc(Cl)cc1Cl)C(O)(c1ccc(F)cc1)c1cccs1 chembl_34 6.0 [] [] [] fungi +DNYCEXVCJFBDSF-UHFFFAOYSA-N CC(O)(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JTSDBFGMPLKDCD-NDWGGOCKSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](OC2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)CC(C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +VVIATLJGKYCUCO-OHTZUALTSA-N CCOCCO/N=C/C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NFRBZIHBWOTPOK-POHAHGRESA-N CC(=O)C1=C(O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QTUVPVMHSNNMGZ-VMPITWQZSA-N CC(=O)C1=C(O)SC(C/C=C/c2ccccc2)C1=O chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NUOBHWGCUMKBFK-LRTDBIEQSA-N C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZMQYURMAVFWXHC-GZMMTYOYSA-N N[C@H](C[C@H](Cc1csc2ccccc12)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VNNAQMQEXZJALF-HTQZYQBOSA-N N[C@H](C[C@H](Cc1nc2ccccc2s1)C(=O)O)C(=O)O chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OSHGUWBLWDVATJ-UHFFFAOYSA-N O=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ICNFCXXWJZUGEM-OPEKNORGSA-N CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +JWBFQYNZAQNPSO-UHFFFAOYSA-N Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(C(F)(F)F)ccc1O chembl_34 6.0 gram-positive +CUBNONXGJLEYRB-UHFFFAOYSA-N O=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZWMMBCBECWZTJT-UHFFFAOYSA-N OC(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +XINKQFDGGDKFDS-UHFFFAOYSA-N CC(O)(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WZBSGTBOTMKCDR-UHFFFAOYSA-N CC(C)C(=O)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +DOHHCFXEWHXNNF-BSEZEGBRSA-N O=S1O[C@H](c2ccc(Cl)cc2Cl)[C@](Cn2cncn2)(c2ccc(Cl)cc2)O1 chembl_34 5.5 [] [] [] fungi +UJPRBQUGPRQEIF-CRAIPNDOSA-N C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc4ccccc34)[C@H]2SC1 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UIONKTQZQIRJOH-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCc1cn(C(C)C)c2ccccc12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RVWZNNBJMJMVSI-HJOKIUIXSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3C(=O)c4cccc5cccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +XZOZLFUVAYFSDE-RQTSPDPLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3ccco3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JFLJKSVENTWYMC-NCZFFCEISA-N CC(=O)C1=C(O)SC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O chembl_34 6.0 7.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +YTLIJNTUGSCUCZ-JLCFBVMHSA-N C[C@H]1N(C(=O)c2ccc(OCC(F)(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +ALYSDVMPAXWPNM-UHFFFAOYSA-N Oc1nc(-c2cnccn2)no1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] acid-fast +ROXGIBIAIOVYLU-UHFFFAOYSA-N O=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 6.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FAVQXHGBDVDUFM-UHFFFAOYSA-N Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccc(O)c1O chembl_34 5.0 gram-positive +LJZHWKWFAUIDOV-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(O)c1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DMJMNBYPLLOVTC-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)c(Cc2ccccc2)cn3-c2nccs2)C1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WXRJLXCQSPSTBY-UHFFFAOYSA-N O=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XWAQURAHRVQMFT-KRWDZBQOSA-N O=C(c1ccc(Cl)cc1Cl)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WYZBSOZDBDRPSQ-UHFFFAOYSA-N CC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DSFPPUJPRUNVCI-UHFFFAOYSA-N CCCCC(O)(Cn1cncn1)C(C)(O)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NOTQHBFCIITFKN-OYPHEYAWSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4ccccc4CS3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +BYYXHZIVKUNHFM-WHIIXXIBSA-N C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H](O)O[C@@]1(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +DIOIOSKKIYDRIQ-UHFFFAOYSA-N Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +TYOAWMPHUZJGRF-UONOGXRCSA-N N[C@H](C[C@H](Cc1ccc(-c2ccsc2)cc1)C(=O)O)C(=O)O chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OZAHJHAVANVFRK-CABCVRRESA-N N[C@H](C[C@H](Oc1ccc(Oc2ccccc2)cc1)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SCGXINRJEXASKH-DIZGQMGZSA-N NC1=NC[C@@H]([C@H](O)[C@@H]2NC(=O)[C@@H](Cc3ccc(O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H]6COC(c7ccccc7)O[C@H]6[C@H](O)[C@@H]5O)[C@H](O)[C@@H]4O)cc3)NC(=O)C(CC3CCCCC3)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]3CN=C(N)N3[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)NC2=O)N1 chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BDWBITPNKQVEKT-FMVIYNIGSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccc(O)cc3)C2OC1.[Na+] chembl_34 6.5 gram-negative +RRNMRANBOUWEBU-UHFFFAOYSA-N CCCC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +YFOSESWIEOHSDT-UHFFFAOYSA-N CC(C)C(O)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +ACPLCGSGIGQMOO-UHFFFAOYSA-N OC(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ADQIGZIBPUXWSY-UHFFFAOYSA-N OC(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CUSPALNPQMWUGZ-HIFRSBDPSA-N CC(C)[C@H]1OC(=O)O[C@@]1(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] [] fungi +IYNBKLYQSXFWSV-QZTJIDSGSA-N Fc1ccc([C@H]2OCO[C@]2(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 7.0 [] [] [] fungi +CSFMHUPEOLNPQD-UHFFFAOYSA-N OC(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +WJHMYCUHZMBNPY-XBWOTNPQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)N=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LWNJCRBOLZSQHL-UHFFFAOYSA-N CN(C)CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 chembl_34 7.5 6.5 [] [] ['Alkaloids'] gram-positive +SUIQUYDRLGGZOL-RCWTXCDDSA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XMSVDPARMMQTDM-BVJRFPLSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](C)(O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FNNWFFHHFZXVQP-RQTSPDPLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3cccs3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SZEYTHIFZKWMKT-MSHDBBOLSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C2=NOC(CC#N)C2)[C@]13C(=O)O chembl_34 4.0 fungi +IIOVFUSFZBCOIE-HWZGYSOYSA-N CC[C@H]1OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OFTORPXECBHGBW-YVMONPNESA-N CC(=O)C1=C(O)S/C(=C\c2cccs2)C1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MSHDAYXHEXBHFA-HLGJXWNHSA-N N[C@H](C[C@H](C/C=C/C=C/c1ccccc1)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BAJZFFAXVVQKMO-VXNVDRBHSA-N N[C@H](C[C@H](Cc1sc2ccccc2c1Cl)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZJFBXHFDBSQLCL-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCC(=NO)CC3)c(F)cc2c1=O chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KCTDBBUXSDQTPU-UHFFFAOYSA-N CCOC(=O)c1cn(-c2nccs2)c2nc(N3CCC(N)C3)c(F)cc2c1=O chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +PAOJBDMMJBOLKX-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)ccn3-c2nccs2)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PPSUXAQIFGECSA-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1 chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +SFKVLPYGFDNYCG-BXUZGUMPSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KTGXKZCVWOQIAJ-UHFFFAOYSA-N COc1ccccc1C(=O)C(O)(Cn1cncn1)c1ccccc1OC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SEZMDUSABKRAMP-UHFFFAOYSA-N O=C(c1ccccc1)C(O)(Cn1cncn1)c1ccccc1Cl chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PIYVIDGYKUICCT-UHFFFAOYSA-N CCCCC(O)(Cn1cncn1)C(=O)c1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +FCVFJIYHGGLUPU-SJLPKXTDSA-N O=C1O[C@H](c2ccc(Cl)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2)O1 chembl_34 5.0 [] [] [] fungi +VXUWLZQPINPMDL-SJLPKXTDSA-N O=C1O[C@H](c2cccc(Cl)c2)[C@@](Cn2cncn2)(c2cccc(Cl)c2)O1 chembl_34 4.5 [] [] [] fungi +CJQKTFJEKWXTLH-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RSXFIHZFPZTPPO-QZTJIDSGSA-N Clc1ccc([C@H]2OCO[C@]2(Cn2cncn2)c2ccccc2)c(Cl)c1 chembl_34 6.0 [] [] [] fungi +OTPWVHQERYFQFE-UHFFFAOYSA-N OC(Cn1cncn1)(c1ccc(F)cc1)C(O)(c1ccccc1)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RHPJPGSCVGIPID-CZUORRHYSA-N O=C(Cc1csc2ccccc12)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BHWVIXRPJHJFRP-BXUZGUMPSA-N O=C(Cc1ccc(F)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ITGXRAYEYRXDTH-HOVLXHMVSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(c3ccccc3)S(=O)(=O)c3ccccc3)[C@H](C)[C@H]12.[Na+] chembl_34 4.0 gram-positive +DITFOROOKXAORK-IVIBGAIESA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3Cc4c(ccc5ccccc45)S3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +DYXXJXBBXIMQNY-VCSXUULUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WRRGTDJOURGHIJ-XUSGNXJCSA-N C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2F)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +MSCHCJJKSTWBGF-UHFFFAOYSA-N CC(C)(C)C(=O)OCSc1nc(-c2cccnc2)no1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XSSLHXHBYNRBPI-JTEKFGPZSA-N C[C@@H](c1ccccc1)C1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC6(CCCCC6)O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FBCNAOZPYXZOOX-RQJHMYQMSA-N CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +PIKNGUXIZKFPKE-UHFFFAOYSA-N Cc1ccccc1C(=O)C(O)(Cn1cncn1)c1ccccc1C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OLEUIBGXEIXICZ-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(O)(Cn1cncn1)C1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HBWJVZZCQWFPPG-UHFFFAOYSA-N OC(c1ccc(Cl)cc1Cl)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +ULKDAHCLYKIVDI-GDBMZVCRSA-N CCCC[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +OPQLLYZQVLGLIH-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCc1cn(C)c2ccccc12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RXBRZPBFXNXVLN-LJJYAOHFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(N)=O)(CC5)CC6)cc3C4=O)C[C@H]12.[Cl-] chembl_34 6.0 gram-positive +SZCXFXCQFLVKKA-ASIIUGTMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(C#CCN(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 gram-negative +HUWZSADBZHWVIU-CJPGKBOBSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(/C=N/OC2CCCCO2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NNXMCUMIOIOMJU-TWGQIWQCSA-N CC(=O)C1=C(O)S/C(=C\c2ccccn2)C1=O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SMZVSRREXSCELU-UHFFFAOYSA-N CC(=O)C1=C(O)SC(COC(=O)Cc2ccccc2)C1=O chembl_34 6.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +DQKAAHYALFGPPG-CWTRNNRKSA-N C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +FRXBVNKBAHHVGG-UHFFFAOYSA-N CC(C)CC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +HEEFHYAIIXLPFX-UHFFFAOYSA-N OC(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VEBUOMIZTWLPTL-QZTJIDSGSA-N Fc1ccc([C@H]2OCO[C@]2(Cn2cncn2)c2ccc(Cl)cc2)cc1 chembl_34 7.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QHXADXCPXBPETI-CXZJQFANSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(/C(=C/[C@@H]3CCCN3)CN)C[C@H]12 chembl_34 6.0 4.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BZYGANDGXAIQOI-JBKDRMQASA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3Cc4cccc5cccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +QWRVBWRZZQITQQ-ZIMYWQGISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3cccnc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HDKQXSARCLKICO-IJQAEKRMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3cc4ccccc4n3C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VBKMUVJFDXBWIW-LPVZPHTKSA-N CC(C)CCC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)=NO1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HRDZCSNPVMDNAO-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O chembl_34, spark 6.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CENNSUSXOCEUER-OIBJUYFYSA-N N[C@H](C[C@H](Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VWCDLZKUDYDTRL-GXSJLCMTSA-N N[C@H](C[C@H](Cc1cc2ccccc2s1)C(=O)O)C(=O)O chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WXEVPDCDJXAJHQ-DKHCSEDZSA-N CCCCCCCCCCSSCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)OC(O)C(O)C2O)OC(C)C1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GRIXGZQULWMCLU-PJDRSYKOSA-L CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)COC21.[Na+].[Na+] chembl_34 7.0 gram-negative +FEQKRBLXRRETJW-CZUORRHYSA-N O=C(Cc1csc2ccc(Cl)cc12)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 8.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UZMFIWOHBVVVQV-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +BAQPVHASJGXGTQ-UHFFFAOYSA-N CCCC(O)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +QARPKUAWQUUIQC-UHFFFAOYSA-N O=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IGWVISJZEUVEJX-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccccc1Cl chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CUSOKRAHVMJAMY-UHFFFAOYSA-N OC(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +NNKPYLLWOOXAAS-CABCVRRESA-N CC(C)[C@H]1OCO[C@@]1(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PDFMFDPALQMUDC-UHFFFAOYSA-N CCC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 7.0 [] [] [] fungi +GULQTHHZACCSIH-NDOYSPBPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/N=C2/O[C@@]1(C)[C@H](O)[C@H]2C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MZLSJTXEHSQWSU-NTQLNWHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VOKJIEPNDYBMAJ-ASIIUGTMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CCCOC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YUZFFWVNAHVOEY-GQOMQJQLSA-N CC#C[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +AEXXCZBHLSVIHK-IUBLYSDUSA-N CC(=O)C1=C(O)SC(C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O chembl_34 6.0 [] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +AINWCFDZLYURGX-UHFFFAOYSA-N CON=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WVYFGEIWXAFERR-HPFUGEAPSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(C(=O)[O-])c3ccc(O)cc3)C2SC1.[Na+].[Na+] chembl_34 6.0 gram-negative +WQNIVUZLCINORO-PJDRSYKOSA-L CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.[Na+].[Na+] chembl_34 6.0 gram-negative +VYEWHLXFVLLEJQ-HZGVNTEJSA-N O=C(Cc1noc(C(Cl)(Cl)Cl)n1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XWBPBLQMORFHBV-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)C1 chembl_34 6.0 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WITDAZBALNLNNJ-UHFFFAOYSA-N CCCC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NDPKGRUUMYGIRP-UHFFFAOYSA-N CCC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] fungi +FWGWIPGFWWGVHW-UHFFFAOYSA-N CCCC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +CUSPALNPQMWUGZ-UKRRQHHQSA-N CC(C)[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] [] fungi +AFWRDXREBOLXIS-HJOKIUIXSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3C(=O)c4c(ccc5ccccc45)S3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +FFIQNHYLFLIOJD-BMNWWTOTSA-N CCC[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AXNGUQGPYWGCCT-RMKNXTFCSA-N CC(=O)C1=C(O)C(C)(C/C=C/c2ccccc2)SC1=O chembl_34 6.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +XPCUFJJQTDVGQS-UHFFFAOYSA-N CC(C)(C)C(=O)OCn1c(-c2ccncc2)noc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GQABRDHHPWMKNE-CABCVRRESA-N N[C@H](C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids', 'p-Terphenyls'] ['Terphenyls', 'Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UCKHWUDTOZCLIF-LZCYMVLRSA-N C[C@@H](c1ccccc1)C1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC(Cc6ccccc6)O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FXNJFBGXXJAMQB-GMSGAONNSA-N Nc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cs1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ISQDVMUTSRLLQF-SJLPKXTDSA-N O=C1O[C@H](c2ccc(Cl)cc2Cl)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 7.0 [] [] [] fungi +JIXMGWRRWDLIGE-UHFFFAOYSA-N CC(C)CC(=O)C(=O)NCCc1cn(Cc2ccccc2)c2ccccc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZMBVCRFSKXFBOC-KQQKGOQFSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(c3ccccc3)S(=O)(=O)c3ccc4ccccc4c3)[C@H](C)[C@H]12.[Na+] chembl_34 4.0 gram-positive +LDNQYBHILWUHMH-UHFFFAOYSA-N CC(=O)NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DZZWHBIBMUVIIW-DTORHVGOSA-N C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 chembl_34, spark 7.0 6.5 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +SLDYUUIMPWPZRW-VSYZXMJYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +IUFHPVGTYKEOQQ-VSYZXMJYSA-N C#C[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.0 [] [] [] gram-negative +QOXACDYPUSFIJT-SRDXHACSSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(/C=N/OCC2CCCCO2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +WHRMLJPTTVTFKA-SPSMRCLDSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(/C=N/OCC2CCCCC2)[C@]13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IRCWZGVXWBZGSV-WHNCGOCLSA-N Cc1ccccc1CO/N=C/C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +TYAXDMDRDFQFHK-BLWPOKMGSA-N N[C@H](C[C@H](C/C=C/c1ccccc1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XVVMJLPANUUUSP-ROTLSHHCSA-N CO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UNZVKHDEJQSYLV-UHFFFAOYSA-L COC1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CCC21.[Na+].[Na+] chembl_34 5.5 gram-negative +LHDJHAUXLFWFHX-UHFFFAOYSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XWAQURAHRVQMFT-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +BHQADTFBRYQGHO-UHFFFAOYSA-N Cc1ccc(C(=O)C(O)(Cn2cncn2)c2ccccc2Cl)cc1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +GNHGFHXGEMOSCU-UHFFFAOYSA-N CC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +QJHJOFBEKRXLLA-SJLPKXTDSA-N O=C1O[C@H](c2ccc(Cl)cc2Cl)[C@@](Cn2cncn2)(c2ccc(Cl)cc2)O1 chembl_34 5.5 [] [] [] fungi +NPFKMHWOXVEEPD-PMBFKINQSA-N CC(C)[C@H]1OS(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] [] fungi +ABSJHJJNVMBAHU-UHFFFAOYSA-N CC(O)(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccccc1Cl chembl_34 6.0 [] [] ['Alkaloids'] fungi +AHTGGXXEABBYLL-BXUZGUMPSA-N O=C(Cc1ccc(Cl)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IUUOAZOJSSWQCX-RHSMWYFYSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc4ccccc34)[C@H]2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MLEGQKKPOIQYNW-HFHKDZLLSA-N CC[C@H]1OC(=O)C(C)(Cl)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KNAYYBRIBNEIAL-MEGKRXCUSA-N N[C@H](C[C@H](C/C=C/c1ccc2ccccc2c1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NMRLMNVGQZMFJI-GDBMZVCRSA-N O=C(Cc1csc2ccc(Cl)cc12)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12 chembl_34 7.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GLRZALXDPMBAHI-IUODEOHRSA-N COc1ccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cc1 chembl_34 7.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UQDNBBWCXKYDCI-GYONROCGSA-N CO/N=C/c1ccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cc1 chembl_34 7.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FFJCCJAORONDKA-UHFFFAOYSA-N O=C(c1ccccc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +JEJKUJCMWOGJHW-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BPGRKWCPHNQLPC-UHFFFAOYSA-N CC(C)C(O)(Cn1cncn1)C(C)(O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GCOQFQIJJUXURI-UHFFFAOYSA-N CC(O)(c1ccc(F)cc1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HBJLFDSODVDIIL-UHFFFAOYSA-N O=C(c1cccs1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WFULLVLYMPLRIW-UHFFFAOYSA-N COc1ccc(C(=O)C(O)(Cn2cnnc2)c2ccc(OC)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ALSZSBJXLWUUGS-UHFFFAOYSA-N CC(O)(c1ccccc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +LWWFITJFMDRZES-BSEZEGBRSA-N O=S1O[C@H](c2ccc(Cl)cc2)[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 7.0 [] [] [] fungi +XINIKMGOHGJNIH-UHFFFAOYSA-N CC(C)CC(=O)C(=O)NCCc1c[nH]c2ccccc12 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PDNKMLKZYGMYKW-JBKDRMQASA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4cccc5cccc(c45)N(C)S3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +BHNUBZZBRFUVHZ-GQOMQJQLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CCCOC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OGGVRVMISBQNMQ-UQYLMRGISA-N CO[C@H]1[C@@H](O)[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]1C chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IKKCSESMCDMXSQ-CANHLPCJSA-N CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NPVBSXFZTVTWAA-LRTDBIEQSA-N C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +RQRIETAZSUGBSN-SPLOXXLWSA-N C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ICBZKTPWOVQLLP-GXTWGEPZSA-N N[C@H](C[C@H](Cc1cccc2ccccc12)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LRUYIRXPCIHVCY-NTSWFWBYSA-N C#CC[C@@H](C[C@@H](N)C(=O)O)C(=O)O chembl_34 5.0 [] [] [] gram-positive +ZTJUQDVPPBRWNC-LZCYMVLRSA-N C[C@@H](c1ccccc1)C1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC(CC6CCCCC6)O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UWYHMGVUTGAWSP-JKIFEVAISA-N Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O chembl_34, spark 6.25 5.5 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NOQKFOMWHDBZQE-IUODEOHRSA-N O=Cc1ccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cc1 chembl_34 8.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BDFHLRURZGTVEZ-UHFFFAOYSA-N CCCCC(=O)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OLIQJKKFJSYEAY-GTKFHXFRSA-N O=S1O[C@H](c2ccccc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 5.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DAOICZTYCANZPF-QZTJIDSGSA-N Clc1ccc([C@@]2(Cn3cncn3)OCO[C@@H]2c2ccccc2)c(Cl)c1 chembl_34 6.0 [] [] [] fungi +KGIQUJZSBPBFGH-IEBWSBKVSA-N O=C1O[C@H](c2ccc(F)cc2)[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +RECSSHHDKCPKFK-IJRXGBMOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SKPMFGPCOHXAOY-LPVZPHTKSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C2=NOC(CN4CCOCC4)C2)[C@]13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RQGVBAXAGFGLBI-IEFJKCPGSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C2=NOC(CC(C)(C)C)C2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +SYKFASMHVYADIW-GXSJLCMTSA-N COc1ccc(C[C@@H](C[C@@H](N)C(=O)O)C(=O)O)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QPCTVZJQDKALPA-POYBYMJQSA-N N[C@H](C[C@H](Cc1cccs1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CKYSQMJWYWZBQG-FOPSQNDLSA-N CCCCCC1OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](Oc4ccc(C[C@H]5NC(=O)C([C@@H](C)c6ccccc6)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]6CN=C(N)N6[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)NC(=O)[C@H]([C@@H](O)[C@@H]6CN=C(N)N6)NC5=O)cc4)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HQUYHUMXFJIBLM-YHBSKVLESA-M CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.[Na+] chembl_34 6.0 gram-negative +MLJYWBHXQXYUKO-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GBNPBJXSBYHRAL-UHFFFAOYSA-N CC(C)CC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SWBGCNUQZWWMRM-UHFFFAOYSA-N OC(c1ccc(Cl)cc1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QJMJNWNAJKJBGU-FYYLOGMGSA-N Clc1ccc([C@@]2(Cn3cncn3)OC3(CCCCC3)O[C@@H]2c2ccc(Cl)cc2Cl)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +GMOPUMKBSNSGBR-IUODEOHRSA-N COc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MZLSJTXEHSQWSU-BVJRFPLSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +BMRMEDQFOWASGA-SHUXDBRJSA-N CC(C)CCO/N=C/C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZBNYFGJTAOBBFT-QKFKETGDSA-N C[C@H]1N(C(=O)c2ccc(OCC(F)(F)C(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +SDZXIECAIKMIHA-UHFFFAOYSA-N CC(C)(C)C(=O)OCSc1nc(-c2ccncc2)no1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WXUSMGPIDBQKHZ-NWDGAFQWSA-N N[C@H](C[C@H](CCCc1ccccc1)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CQIPVWORPZZWLB-WCBMZHEXSA-N N[C@H](C[C@H](Cc1ccccc1Br)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UBYNLYQZXLOOQW-WCQYABFASA-N CC(C)(C)c1ccc(C[C@@H](C[C@@H](N)C(=O)O)C(=O)O)cc1 chembl_34 6.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BQLBUPUDRYNPPF-WZUQOQQBSA-N C[C@@H](c1ccccc1)C1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC6(O[C@H]5[C@H](O)[C@@H]4O)C4CC5CC(C4)CC6C5)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LPYXCFVWKOXOGI-AWQFTUOYSA-N O=C(O)C1=CC(C2CC2)c2nc(N3CC/C(=N\O)C3)c(F)cc2C1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +NZRRTMHAEXDSSU-UHFFFAOYSA-M CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +STOUNEJAYAMXKU-FMVIYNIGSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3ccc(O)cc3)C2SC1.[Na+] chembl_34 6.0 gram-negative +YMYSOGADEWGJON-BXUZGUMPSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 8.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BHGMIOFCFZYTDG-BXUZGUMPSA-N O=C(COc1ccc(Cl)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 8.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IZGLCAWEHLVOTB-BXUZGUMPSA-N Nc1ccc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cc1 chembl_34 7.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZDWHKJSIKBFIEN-UHFFFAOYSA-N CC(O)(c1ccc(Cl)cc1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CPVMOXCTWBWUSP-UHFFFAOYSA-N OC(c1cccc(Cl)c1)C(O)(Cn1cncn1)c1cccc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WVTFOPNSTSYIHT-UHFFFAOYSA-N CC(C)C(O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +RSLHBMVNCZFJEL-XBWOTNPQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NTBFOBUDTNNTGO-UHFFFAOYSA-N CNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 chembl_34 7.5 6.5 [] [] ['Alkaloids'] gram-positive +HPXHHPSHSQYSGC-CYBMUJFWSA-N COc1c(N2CCO[C@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +VQFCMINDFWLHQL-NZPCCVEMSA-N CCOC(=O)C1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)=NO1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NFWICFYAIBREJS-POHAHGRESA-N CC(=O)C1=C(O)S/C(=C\c2ccc(F)cc2)C1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AGITYMJGRHGURI-WMZJFQQLSA-N CC(=O)C1=C(O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QSVFWYIWGYYGQN-SPLOXXLWSA-N C[C@H]1N(C(=O)c2ccc(C(F)(F)F)cc2)CCO[C@@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +YDWIUFASTTZKNI-UONOGXRCSA-N N[C@H](C[C@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)O chembl_34 7.0 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QOYZHWMQDLIMMF-NWDGAFQWSA-N N[C@H](C[C@H](CCCC1CCCCC1)C(=O)O)C(=O)O chembl_34 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MSXGNJYBFAVMAB-WCBMZHEXSA-N N[C@H](C[C@H](Cc1cccc(Br)c1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WOZLDZMBEZDHRG-WDSQIHGCSA-N C[C@@H](c1ccccc1)C1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC6(O[C@H]5[C@H](O)[C@@H]4O)C4CCCC6CCC4)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KYTGKIHJZCIBCT-ZJUUUORDSA-N NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KOOZQSNXWQBXHI-LKTIKRAASA-N CCCCCCCCSSCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@@H](CO)[C@H](O)[C@@H]2O)O[C@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QDSSRLCNWFWLGZ-QLQKWXPMSA-N CCCCCCCCCSSCCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@@H](CO)[C@H](O)[C@@H]2O)O[C@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OEMKYJRHXHELOF-VXNVDRBHSA-N O=C(Cc1noc(C(Cl)(Cl)Cl)n1)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RQVJTIGWQWYIOE-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)CC1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ORSQPADWPNBMRM-UHFFFAOYSA-N CCCC(O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +VNTGMFGJTXXJQY-UHFFFAOYSA-N CC(C)C(C)(O)C(O)(Cn1cncn1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BGVBEHUAEVCURQ-UHFFFAOYSA-N CC(C)C(O)(Cn1cncn1)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] [] fungi +SZECVRQNFDXUCS-UYAOXDASSA-N Cc1ccc([C@H]2OC(=O)O[C@]2(Cn2cncn2)c2ccc(C)cc2)cc1 chembl_34 6.0 [] [] [] fungi +LKKUUWNEQCXTNI-BLNZHTMDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(N)=O)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-] chembl_34 5.0 gram-positive +FABGHTHAQQLZLH-KQQKGOQFSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(c3ccc4ccccc4c3)S(=O)(=O)c3ccccc3)[C@H](C)[C@H]12.[Na+] chembl_34 4.0 gram-positive +WEKSVIVXECCEQK-SXGWCWSVSA-N CC(=O)C1=C(O)S/C(=C\c2cccc(Oc3cccc(C(F)(F)F)c3)c2)C1=O chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LUMOUJVMUKKIHR-UHFFFAOYSA-N CC(=O)C1=C(O)SC(Cc2cccc(C(F)(F)F)c2)C1=O chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FOPZKIGHPBNYAX-HCVAFPHWSA-N C[C@H]1N(C(=O)c2ccc(OCC(F)(F)C(F)F)cc2)C[C@H](O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +PDCUJMDUVXJZRQ-UHFFFAOYSA-N CC(C)(C)C(=O)OCn1c(-c2cnccn2)noc1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KVKWJAURUHLJDJ-VQTJNVASSA-N N[C@H](C[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O)C(=O)O chembl_34 5.0 [] [] [] gram-positive +WHIKNUYXJZXYID-GXSJLCMTSA-N N[C@H](C[C@H](Cc1cc2ccccc2o1)C(=O)O)C(=O)O chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CRTWIEKQBNDZPQ-KBPBESRZSA-N CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(CO)cn3-c2nccs2)C[C@@H]1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IHRQCENGZINONM-GJZGRUSLSA-N CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(C)=O)cn3-c2nccs2)C[C@@H]1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SRXZXYIWRQSUGE-BXUZGUMPSA-N O=C(Cc1ccc(O)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MECWHJJHXOMQFI-GMSGAONNSA-N O=C(CSc1nccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UYVVXABFYBJLQK-UHFFFAOYSA-N CCCC(=O)C(O)(Cn1cncn1)c1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +XTBBDTROSJNCDT-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(O)(Cn1cncn1)C1CCCC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PXKAVCFCMOQTOO-UHFFFAOYSA-N OC(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] [] fungi +FSNIDGWRLPJZGU-IEBWSBKVSA-N Cc1ccc([C@H]2OC(=O)O[C@]2(Cn2cncn2)c2ccccc2Cl)cc1 chembl_34 6.0 [] [] [] fungi +IMCRIMNCDCDXSO-IUODEOHRSA-N COc1cccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)c1 chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HPXHHPSHSQYSGC-ZDUSSCGKSA-N COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WVPGOQNCPPEMMK-VSYZXMJYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](C)(O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HYHOJLYBSMDOPE-JKSUJKDBSA-N N[C@H](C[C@H](Cc1ccc(-c2cc3ccccc3s2)cc1)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WYXWLEVRUGICEJ-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2F)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +IVDJVDKIECVRIF-UHFFFAOYSA-N O=C(c1ccco1)C(O)(Cn1cncn1)c1ccco1 chembl_34 4.0 [] [] [] fungi +UAURYESUYYJWMA-QZTJIDSGSA-N Clc1ccc([C@@]2(Cn3cncn3)OCO[C@@H]2c2ccc(Cl)cc2Cl)cc1 chembl_34 7.0 [] [] [] fungi +BFTCKWLYJYEVHA-UHFFFAOYSA-N O=C(c1ccccc1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HACNONHVDPGJDF-UKRRQHHQSA-N CCC[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +OLIQJKKFJSYEAY-XUKFFACESA-N O=S1O[C@H](c2ccccc2)[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 7.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CVVWWIGGJJALDG-CFLXSVEWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UBPOITHMKKOZFC-UHFFFAOYSA-N O=c1oc(-c2cccnc2)ns1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PHAMYFPHFCKGJM-NXEZZACHSA-N N[C@H](C[C@H](CNC(=O)c1ccccc1)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FJEFNLXJBYDWTB-UHFFFAOYSA-N CC(C)C(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] [] fungi +NMBUUOKSSMEANW-HJOKIUIXSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3C(=O)c4cccc5cccc3c45)[C@H](C)[C@H]12.[Na+] chembl_34 4.5 gram-positive +PRXRZANXAVIURQ-UHFFFAOYSA-N CCCNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +PJTYHASSZKZNFF-UHFFFAOYSA-N NCCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AECJYZFQQYFHTM-VSYZXMJYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CCO)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +XPTBRYWPLPNNOG-GPXGYFQOSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCO[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +RXBYSOOCBXEQKT-WCBMZHEXSA-N N[C@H](C[C@H](Cc1ccccc1Cl)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +POBPZEWHTZVDRF-UHFFFAOYSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JWRGFJBEICZYSM-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(I)cc(I)c1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VHGBUUZWZICPOX-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GBPAYDKUANOLLL-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SSEVUUUBTXSMNY-HPFUGEAPSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(C(=O)[O-])c3ccc(O)cc3)C2OC1.[Na+].[Na+] chembl_34 7.0 gram-negative +JYDVYCKVHDSIAI-BXUZGUMPSA-N Nc1nc2cc(CC(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(Cl)CS[C@H]34)ccc2s1 chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NTFMENHASGVYAM-SVGQVSJJSA-N Nc1n[nH]c(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)n1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LJMUGOJBMYQCLJ-UHFFFAOYSA-N OC(Cc1ccc(Cl)cc1)(c1ccccc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +DPLAAXUTVBZPEW-UHFFFAOYSA-N CC(C)C(=O)C(O)(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +AZGGEGRDXRPKEK-UHFFFAOYSA-N CCCCC(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZQCUPHXTIYEYEM-UHFFFAOYSA-N Cc1ccc(C(O)C(O)(Cn2cncn2)c2ccc(C)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WGYNGUPGPFBECC-SJLPKXTDSA-N O=C1O[C@H](c2ccccc2)[C@@](Cn2cncn2)(c2ccccc2Cl)O1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XWAQURAHRVQMFT-QGZVFWFLSA-N O=C(c1ccc(Cl)cc1Cl)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +NPFKMHWOXVEEPD-NSCHKWSVSA-N CC(C)[C@H]1OS(=O)O[C@@]1(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] [] fungi +RCYRMUWGGVOLSW-IUODEOHRSA-N COc1ccc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cc1 chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WKNHEWXETZJFSW-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NC(C)Cc1c[nH]c2ccccc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZPXTVRPOCJUEHR-BQKRCXSJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[n+]5ccn(C)c5)cc3C4=O)C[C@H]12 chembl_34 6.0 gram-positive +WRIDKEBEFSFSIJ-VSYZXMJYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CSC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PWFUMELSLSULTE-HFOGJTIKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3nccn3C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UXMTYWXLQZWVAM-CYJJEDJTSA-N CCCCOC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)=NO1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HGCGJTZCWZFGBT-JMEBYUIHSA-N C=C/C(C)=C\[C@@]1(C)SC(O)=C(C)C1=O chembl_34 7.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +RMIPQHUGPXYCNJ-UHFFFAOYSA-N Sc1nc(-c2cnccn2)no1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WJHKVWNKYRFLBD-NWDGAFQWSA-N N[C@H](C[C@H](CC#Cc1ccccc1)C(=O)O)C(=O)O chembl_34 6.0 gram-positive +NMWKFOMHMYJGFJ-GXSJLCMTSA-N N[C@H](C[C@H](Cc1cc2ccccc2[nH]1)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OVRUMJBIPFJMIO-UHFFFAOYSA-N CC(C)(C)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DZAPLBLBWJUNLE-JJJXSFMDSA-N CCCCCCCCCSSCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@@H](CO)[C@H](O)[C@@H]2O)O[C@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AVUAAOVIRAEOSW-UHFFFAOYSA-N O=C(c1ccccc1)C(O)(Cn1cncn1)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GEOISZQFKKJICL-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QZAALISMKVFGNL-UHFFFAOYSA-N CC(C)C(=O)C(O)(Cn1cnnc1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] [] fungi +ZJADLCCOVDWBCP-UHFFFAOYSA-N COc1ccc(C(O)C(O)(Cn2cncn2)c2ccc(OC)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QVYDQESMDIQWLK-SJLPKXTDSA-N O=C1O[C@H](c2ccccc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 5.5 [] [] [] fungi +UDAVMBPRJKNVGG-RDTXWAMCSA-N Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)c(-c2ccccc2)s1 chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SKPBSRJBKOSDKH-BMNWWTOTSA-N C=CC[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JWGRHDVHNCMOFN-KZEIKKQFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3cc4ccccc4n3C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +DRKUMTFRWBXCNM-GNRWSYOFSA-N CC(C)CO/N=C/C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZPXNTUOKEKRUGP-OHTZUALTSA-N CC#CCO/N=C/C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +PEYSUSOHELZSGC-UHFFFAOYSA-N CC(C)(C)C(=O)OCn1c(-c2cccnc2)noc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ANTVJLSKQRLCBE-UHFFFAOYSA-N CC(C)(C)C(=O)OCSc1nc(-c2cnccn2)no1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +NSRMHRRZAVJPNY-BDAKNGLRSA-N N[C@H](C[C@H](Oc1ccccc1)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GWXQTWTUPRZKIB-JKSUJKDBSA-N N[C@H](C[C@H](Cc1cccc(-c2ccccc2)c1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YYUMVWPADVGVGA-WCBMZHEXSA-N N[C@H](C[C@H](Cc1ccc(Cl)cc1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +COZFBBMFMFWEDF-QLQKWXPMSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@@H](CO)[C@H](O)[C@@H]2O)O[C@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QLCCLDYVHHUAQQ-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccccc1Cl chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +DYHZGUUFDCTMEA-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +ULRANBSWHVQKCQ-UHFFFAOYSA-N CCCCC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +SXTPMYLGLDFCFW-IEBWSBKVSA-N O=C1O[C@H](c2ccccc2)[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1 chembl_34 5.0 [] [] [] fungi +FGSWJTGPFPEFJV-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1cnnc1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SORUAGPBBWGLNK-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(O)(Cn1cnnc1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CYSKPKUZLLBZCA-UHFFFAOYSA-N OC(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LWWFITJFMDRZES-RSCHEWFFSA-N O=S1O[C@H](c2ccc(Cl)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 5.0 [] [] [] fungi +OZFCOIYYDAWAPW-UBPJJJSFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(/C=C/[C@@H]3CCCN3)[C@H](C)[C@H]12 chembl_34 4.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ZACKMJMPUHCXHW-BMNWWTOTSA-N C#C[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.5 [] [] [] gram-negative +FCFKJOWODDPWSL-QKFKETGDSA-N C[C@H]1N(C(=O)c2ccc(OCC(F)(F)C(F)F)cc2)CC(=O)O[C@@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +LGIFVLGQLSPGEV-JQIGPLNXSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +UGHYSJAGPPFEQW-JKSUJKDBSA-N N[C@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QMWKGNRPEVOGJO-UHFFFAOYSA-N CCC(=O)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +AFQCVQPSMMHHRB-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(O)(Cc1ccccc1)Cn1cncn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XWKBKNRJOPBVBD-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(O)(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +XZDCQRVDGXVXAX-SJLPKXTDSA-N O=C1O[C@H](c2ccc(F)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 5.5 [] [] [] fungi +TYQWQKATPFOXDZ-UKRRQHHQSA-N CC(C)[C@H]1OC(=O)O[C@]1(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] [] fungi +WCWOYTNDNMLLIZ-BOPFTXTBSA-N CC(=O)C1=C(O)S/C(=C\c2cccc(OCc3ccccc3)c2)C1=O chembl_34 6.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IUIVIIQBSBMTMS-XJKSGUPXSA-N N[C@H](C[C@H](Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JCZFJMCPHAQILF-UHFFFAOYSA-N O=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ADMDPTMMPYPULK-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC(=NO)CC3)c(F)cc2c1=O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NIWPWMAPXHLAKL-STQMWFEESA-N CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QOGAZMZQIIYESJ-YHBSKVLESA-M CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)COC21.[Na+] chembl_34 7.0 gram-negative +FFYLEJHZFBJVBX-UHFFFAOYSA-N O=C(c1ccccc1F)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] [] fungi +OUFWMMBYXWYRDP-UHFFFAOYSA-N OC(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +LXVJUXZVUZFAFR-UHFFFAOYSA-N CC(C)C(O)(Cn1cncn1)C(=O)c1ccc(Cl)cc1 chembl_34 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +WUKQYPFIQWWVQO-CXAGYDPISA-N O=C(Cc1csc(-c2ccccc2)n1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 7.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MZXQOIHJUDGGRU-MBUBMAHVSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3C(=O)c4ccccc4S3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +OZLXAQAHYLGLMY-WNQSWRGGSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4ccccc4-c4ccccc4S3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +VZZZYESOQUATCO-UHFFFAOYSA-N CCNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +FLWTTXPHSOFYIM-BMNWWTOTSA-N CC#C[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +IHYAXKGXYODMSW-GCTZUTBUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(c3ccccn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UXSUTCIWJSAZBA-SHUXDBRJSA-N CC(C)=CCO/N=C/C12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CYJISELXMMZBFJ-MNOYMAJVSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C2=NOC(c4ccccc4)C2)[C@]13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +LGIFVLGQLSPGEV-TVLDRFKXSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCO[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O chembl_34, spark 4.0 5.75 [] [] ['Alkaloids'] gram-negative +ATCFYQUZTYQTJN-VHSXEESVSA-N N[C@H](C[C@H](Cc1ccccc1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CNTDWYSRJXPOGD-DAUBHWLMSA-N C[C@@H](c1ccccc1)C1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC(c6ccccc6)O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PMEHKEQISDYNJF-DAUBHWLMSA-N C[C@@H](c1ccccc1)C1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H]5COC(C6CCCCC6)O[C@H]5[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VCUMMMWADRYJCL-RSCHEWFFSA-N O=S1O[C@H](c2ccc(F)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 5.5 [] [] [] fungi +BWPJNXXXXDXZIJ-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZDMJSMXODFSXAE-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccccc1Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IJYGNBNBMXUQHJ-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +YQXVWEIGSWVVEF-QZTJIDSGSA-N Clc1ccc([C@H]2OCO[C@]2(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 7.0 [] [] [] fungi +VCUMMMWADRYJCL-BSEZEGBRSA-N O=S1O[C@H](c2ccc(F)cc2)[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 7.0 [] [] [] fungi +RMMRURYNLWIUFW-XMYYRKMISA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(/C=N/OCc2ccccc2Cl)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +BNXGXIUQUPEBMW-ZREXOVSGSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(c2cc(-c4ccccc4)on2)[C@]13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RSIQCUSPSFSWMQ-XXTFOGKVSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 7.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KVZZFAPCFOHWRT-QRPNRDITSA-N CC[C@H]1OC(=O)/C(C)=C(/OCOCCN(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DTXCOPUEVUXEKL-WCBMZHEXSA-N N[C@H](C[C@H](Cc1cccc(Cl)c1)C(=O)O)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DGVMWWMTSDUMAQ-WCBMZHEXSA-N N[C@H](C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VRALVBRCALAKME-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Cl)cc(Cl)c1O chembl_34 5.0 gram-positive +SULRKVHDQICNBW-CZUORRHYSA-N COc1ccc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cc1OC chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KNWODGJQLCISLC-UHFFFAOYSA-N Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OPWPGDKELFUGTL-UHFFFAOYSA-N CC(O)(c1ccc(Cl)cc1)C(O)(Cn1ccnc1)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NTNZBJPDZBMYKN-UHFFFAOYSA-N COc1ccccc1C(O)C(O)(Cn1cncn1)c1ccccc1OC chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +VSQNFWFFQKVCHN-UHFFFAOYSA-N OC(c1ccccc1Cl)C(O)(Cn1ccnc1)c1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +OBXRREHORSAVID-GDBMZVCRSA-N O=C(Cc1csc2ccccc12)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DZWRXHXTWCUVFU-OYPHEYAWSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3Cc4ccccc4S3(=O)=O)[C@H](C)[C@H]12.[Na+] chembl_34 4.0 gram-positive +BAQIABQLVFDMMH-UHFFFAOYSA-N CN(C)CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CCO1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +OCKQOOMELURKJO-GQOMQJQLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(C#CCOC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 gram-negative +IWSQBYRHZOOEDW-GXSJLCMTSA-N COc1cccc(C[C@@H](C[C@@H](N)C(=O)O)C(=O)O)c1 chembl_34 6.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KGIQVUNIAHQWJR-WCBMZHEXSA-N N[C@H](C[C@H](Cc1cccc([N+](=O)[O-])c1)C(=O)O)C(=O)O chembl_34 6.0 gram-positive +VWGKULVLPWVNDP-QWHCGFSZSA-N N[C@H](C[C@H](Cc1cccc(-c2ccco2)c1)C(=O)O)C(=O)O chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZVCSTSZWGMCNIO-UZUAUDCHSA-N NC1=NC[C@@H]([C@H](O)[C@@H]2NC(=O)[C@@H](Cc3ccc(O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H]6COC7(O[C@H]6[C@H](O)[C@@H]5O)C5CC6CC(C5)CC7C6)[C@H](O)[C@@H]4O)cc3)NC(=O)C(CC3CCCCC3)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]3CN=C(N)N3[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)NC2=O)N1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JMPFSEBWVLAJKM-UHFFFAOYSA-N Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O chembl_34 6.0 gram-positive +ZUNGBORULIPQOY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)CC3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +HQLWFUSMTMVXTI-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3c(F)cccc3B2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XRTCYIQHFYKXKE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)C3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NYAWYNQVAOOGQK-UHFFFAOYSA-N COc1cc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)cccc1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QKHSSCGFXWGGQH-UYQYSZDNSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)CC(N)=O)S[C@H]12.[Na+] chembl_34 7.5 5.0 gram-positive +YCVDPACPXUTBOO-UHFFFAOYSA-N Oc1c2c(nn1-c1ccc(C(F)(F)F)cc1)CCS2 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IKWZSUSZEVJTOV-BCHBDCPOSA-N C#CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cc(N)nc(N)n3)CSC12)c1csc(N)n1 chembl_34 5.5 8.0 [] [] [] gram-negative +CXHMHQXUMNXPGR-KALUYTGESA-N CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cc(N)nc(N)n3)CSC12)c1csc(N)n1 chembl_34 5.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +NVUILMGZCTXODM-MWYAZZEHSA-N Nc1cc(N)nc(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4csc(N)n4)C3SC2)n1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KUXYCYLURMIFID-IFMALSPDSA-N NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +CSRVHWJXBAPZFX-BQYQJAHWSA-N Cc1nc(O)nc(O)c1/C=C/C(=O)NC(C)(CO)C(O)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-positive +IHKBFCOGKITTAD-UHFFFAOYSA-N CCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NNYBKFNWRMTXCR-UHFFFAOYSA-N COc1ccc(OCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WRTDZAZMGCWWCS-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc(CC(C)O)c1O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +UQIDNSKBUXCODH-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3ccccc3B2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LXSJWKBXINRCBS-UHFFFAOYSA-N Oc1c2c(nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCS2 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OJMMVQQUTAEWLP-KIDUDLJLSA-N CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 chembl_34, spark 5.75 4.0 ['Aminoglycosides'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] gram-positive +INASWFWAQGLSQN-NJHPPEEMSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1cnc2ccccc2c1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RGQNCLHDKJDUKL-UHFFFAOYSA-N C=CCOc1ccc(Cc2cnc(N)nc2N)cc1 chembl_34 4.5 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DWFSBWYDPUVLQJ-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3cc(C)ccc3B2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +XJGQPBMAGXHFHK-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)N2N=Cc3cc(C)ccc3B2O)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BSEZLAWZGRFTSE-CGJMYXMASA-N CCCC(=O)OC1C(C)OC(OC2C(C)OC(O[C@@H]3[C@H](CCNCC[C@H]4C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]4OC4OC(C)C(OC5CC(C)(O)C(OC(=O)CCC)C(C)O5)C(N(C)C)C4O)C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](O)[C@H]3OC)C(O)C2N(C)C)CC1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XXALPBZGMGZXTL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GSIXDDZWLQLLKX-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC(C)=O)C3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +OGVFFFGVTCQEQX-IUBLYSDUSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)O chembl_34 6.0 ['Farnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YJUYHUKZHDBCAG-UHFFFAOYSA-N Oc1c2c(nn1-c1ccc(Br)cc1)CCS2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KCJITIAFGLRTDX-UHFFFAOYSA-N Oc1c2c(nn1-c1ccc(Cl)c(Cl)c1)CCS2 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XOVNGLBUOSKKLL-VXKWHMMOSA-N NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 chembl_34 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +AUUTYQUDFHNMLF-BIKTUTLASA-N C[C@H](CCCNCCCNCCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C chembl_34, spark 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WRGZAKGBMLWNMQ-UHFFFAOYSA-N CN(C)C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 chembl_34 6.0 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CCUMMLKYWTZUTM-UHFFFAOYSA-N O=S(=O)(c1ccccc1Cl)N1N=Cc2sc(Br)cc2B1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +KMFXYUPOXXFIOH-UHFFFAOYSA-N Cc1cc2c(s1)C=NN(S(=O)(=O)c1ccccc1Cl)B2O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RGJCSVPSQAWJIQ-LGGAFPCMSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)CCc3ccccn3)S[C@H]12.[Na+] chembl_34 7.0 6.0 gram-positive +CRDAMVZIKSXKFV-YFVJMOTDSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CO chembl_34 5.0 5.0 ['Acyclic monoterpenoids', 'Farnesane sesquiterpenoids'] ['Sesquiterpenoids', 'Monoterpenoids'] ['Terpenoids'] gram-positive +ZNJIWTADQAGNCG-UHFFFAOYSA-N Oc1c2c(nn1-c1ccc(Cl)cc1)CCS2 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HJHDMCHDATUQKJ-DZBKVFFFSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1 chembl_34, spark 5.0 6.75 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FPMYMKJOKAOQMT-YJNBQFBBSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1 chembl_34, spark 6.0 7.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZNTAIDHLJILCDV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC=O)C3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZAGMIWVXJYZUAK-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3cc4c(cc3B2O)-c2ccccc2C4)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RDOWWZJTYJPIPC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NCC(F)(F)F)C3)nc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +LDEJZAKTTWOVBD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC(N)=O)C3)nc21 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +BBMCTIGTTCKYKF-UHFFFAOYSA-N CCCCCCCO chembl_34 3.0 3.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] fungi +XFRVVPUIAFSTFO-UHFFFAOYSA-N CCCCCCCCCCCCCO chembl_34 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OBZREKINKKRXQH-KJJARBMXSA-N Nc1cc(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3SC2)nc(N)n1 chembl_34 6.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JGAGMKINVYPDOC-OGXJNOKYSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CS[C@H]23)cs1 chembl_34, spark 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RXMQPLKGLRFSME-BIKTUTLASA-N C[C@H](CCCN(CCCN)CCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C chembl_34, spark 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XSIRJSGFRAEBEG-UHFFFAOYSA-N COc1ccc(OCCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WTIJXIZOODAMJT-WBACWINTSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C chembl_34 8.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HIBNJZOVXZFUJA-UHFFFAOYSA-N C=CCOc1ccc(Cc2cnc(N)nc2N)cc1OC chembl_34 5.5 5.0 6.0 [] [] ['Alkaloids'] acid-fast +OQOJEUFFKHUBCQ-MJZMRZDISA-N NC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +AWELFWPFRBDEQT-UHFFFAOYSA-N O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1N=Cc2cc(Br)ccc2B1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OYDCTQIJNAMGEE-UHFFFAOYSA-N Cc1cc2c(s1)B(O)N(S(=O)(=O)CC(C)C)C=C2 chembl_34 6.0 [] [] [] gram-negative +VCOPTHOUUNAYKQ-DAOVIKHBSA-N C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H](C2CCNC(=N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC1=O.N=C1NCCC([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC2=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MPJKSUNGZZDAED-UHFFFAOYSA-N Oc1c2c(nn1-c1ccccc1C(F)(F)F)CCS2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PMGYHQZBXDZBIS-VAPIAZESSA-N Nc1nc(O)cc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3SC2)n1 chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AGFCHXHAOBYQLE-DHVPRQGHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O/C=C\Cc3cnc4ccccc4c3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.5 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VFRDDRDVKDQDOW-BVLUVJFFSA-N CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1cccc2ccccc12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DKRJOVMLRGJPFU-HYBUGGRVSA-N O=CN[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +AGQOJLVRPNKWLV-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NCC(F)(F)F)C3)nc21 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +MFDCYMXJIILZNG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C)C3)nc21 chembl_34 6.0 5.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CNYCPEPBOHNKFZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)CC3)nc21 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +ZMAVSEWJWYYBOG-ZQXIYRAGSA-N CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 4.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NZQYSHOQYZRZBQ-VXKWHMMOSA-N NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 chembl_34 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZYQBAEUDHVMGKK-FDFBWGAWSA-N CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IDKNHJPIGDKZNA-UHFFFAOYSA-N CCOC(=O)Nc1nc(NC(C)CCCN(CC)CC)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OMIABPPKPMBPEN-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC=O)C3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RUYFASOCYGSCIH-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3c(C)cccc3B2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DJZMZLFKUAKCTG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)N2N=Cc3cc(Br)ccc3B2O)cc1 chembl_34 6.0 gram-negative +IIHNEDBVMJJISR-UHFFFAOYSA-N CCc1cc2c(s1)B(O)N(S(=O)(=O)c1ccc(C)cc1)C=C2 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JEKPSLUVIVHGED-YUWNKDKTSA-N CCCC(=O)OC1C(C)OC(OC2C(C)OC(O[C@H]3[C@@H](CCN)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)C(O)C2N(C)C)CC1(C)O chembl_34 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZATAYGSFKCOUNF-ZCHILVLTSA-M CC(=O)OCCN(CCOC(C)=O)C(=S)SCC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.[Na+] chembl_34 6.5 6.0 gram-positive +HLZKNKRTKFSKGZ-UHFFFAOYSA-N CCCCCCCCCCCCCCO chembl_34 6.0 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +HLRCIDIFYLFJLS-UHFFFAOYSA-N Oc1c2c(nn1-c1ccc(Cl)cc1)CC(c1ccccc1)S2 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HLKHOYGAAKDYPG-KALUYTGESA-N CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(SCSc3cc(N)nc(N)n3)CSC12)c1csc(N)n1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AKHDGJYFTDTSFN-PZPLUQGESA-N CC(C)(C)[Si](C)(C)O[C@H]1C[C@]12C(=O)N1[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O chembl_34 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RKBUSYPOXPLLLR-UHFFFAOYSA-N COc1ccc(C#CCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 5.0 acid-fast +MJIRXMWUMVFYPY-AEERQJNESA-N COc1ccc(/C=C(C)/C=C/C(O)=C2\C(=O)CN(C)C2=O)c2ccccc12 chembl_34 5.5 4.0 [] [] [] gram-positive +FOWJHZRVIGCLJO-RXUIJTJXSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccccn1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +MHYBYPZTVWJNNB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(OC)C3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +PVMPZNVIYWQPRM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(=O)O)C3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BXWNKGSJHAJOGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCO chembl_34 6.0 4.0 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +HUSYWPAFNMYXEI-UHFFFAOYSA-N CCCCCCCCCCCC[S+]([O-])CC1NC(CO)C(O)C1O chembl_34 4.0 acid-fast +QPIOQQGEZUTTHO-UHFFFAOYSA-N Oc1c2c(nn1-c1ccccc1)CCS2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OBQSOZOKCHVHME-YPSJUKSRSA-N CN(C(=O)[C@@H](N)Cc1ccccc1)[C@@H](CCCN)C(=O)Nc1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FUDPYSRYHXSDSL-UHFFFAOYSA-N CCCC1CC(C(=O)NC(C)(CO)C(O)c2ccc([N+](=O)[O-])cc2)N(C)C1 chembl_34 4.0 3.0 3.0 gram-positive +UTKLZEQSPGLUCK-DTFVYRDTSA-N CC(/C=C/C(O)=C1\C(=O)CN(C)C1=O)=C\C(C)C chembl_34 5.0 4.5 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] gram-positive +IUGVVSPEFVOLME-VEQVDCDKSA-N O=C(/C=C/C(Br)=C/c1ccccc1)C1=C(O)CNC1=O chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NGHIPLYRQHVNAZ-HPMKZGHCSA-N COCCOCc1ccc2ccccc2c1/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O chembl_34 4.5 4.0 [] [] [] gram-positive +KDLRVYVGXIQJDK-AWPVFWJPSA-N CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 chembl_34, spark 7.0 5.5 7.5 4.0 [] [] [] fungi +ZWUMGQPKPLFJSY-SNAWJCMRSA-N C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 7.0 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TVXLILKNSPCVRB-UHFFFAOYSA-N CCCS(=O)(=O)N1N=Cc2sc(C)cc2B1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NWLBANRLXRLVRD-WIOIDOPTSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)c3ccccn3)S[C@H]12.[Na+] chembl_34 6.5 6.0 gram-positive +NRRHNHSPRAUEBS-NYAPKIOYSA-N Nc1nc(O)cc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4csc(N)n4)C3SC2)n1 chembl_34 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FBGASPZWZLFUDZ-JAHAZDFLSA-N Nc1nc(O)cc(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3SC2)n1 chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MYOSYEIPYYMILF-CWOSXULZSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccc(F)c2ccccc12 chembl_34 4.5 6.0 [] [] [] gram-negative +GCVVFJQMEBKWCJ-UHFFFAOYSA-N C=CCc1cc(Cc2cnc(N)nc2N)ccc1O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HWPAQHFHYMNHDV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC(C(N)=O)C3)nc21 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +CRCXNWDSBIHDLU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +CGRTWLOQLDDJPY-UHFFFAOYSA-N Cc1ccc2c(c1)C=NN(S(=O)(=O)c1ccc(N)cc1)B2O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +MPYBCPFIBJZKPK-UHFFFAOYSA-N CN(C)S(=O)(=O)N1N=Cc2ccccc2B1O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +LNSMMNJPGJNWEH-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3oc(C)cc3B2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PJHKRWSGGZHJAJ-UHFFFAOYSA-N C=CCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QYFCICVRJFIUBP-UHFFFAOYSA-N C=CCOc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KJIOQYGWTQBHNH-UHFFFAOYSA-N CCCCCCCCCCCO chembl_34, spark 5.0 5.0 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] fungi +XQFODKIJLDAHQZ-UHFFFAOYSA-N Oc1c2c(nn1-c1cccc(C(F)(F)F)c1)CCS2 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +CNAGMNMBHMQZPF-ZYFOBHMOSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(O)c3ccccc3)[C@H]2SC1 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PRFGNCUREJKWAX-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3cc(Br)ccc3B2O)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +PRGQNDJJHHEAAW-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)N2N=Cc3c(F)cccc3B2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OYQMFOWTBIQBTE-UHFFFAOYSA-N CCc1cc2c(s1)B(O)N(S(=O)(=O)c1ccccc1Cl)C=C2 chembl_34 6.0 [] [] [] gram-negative +VMQOKIGGJZABQQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC(C)=O)C3)nc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AILQVWYSMMJXLB-IXSUYOIQSA-N NCCCNCCC(=O)NC1CNC(=O)[C@@H](C2CCN=C(N)N2)NC(=O)/C(=C/Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QTJRUOTYSFDBGG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCSCC1NC(CO)C(O)C1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VUFHNPMFUHPXBG-UHFFFAOYSA-N CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 7.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GEPDLQXVXCPXRW-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC(=O)c4ccccc4)CC3)nc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WTJBYRIMZPIDNE-UHFFFAOYSA-N CCCS(=O)(=O)N1N=Cc2cc(C)ccc2B1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +KEOJHQKILVTEFW-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3oc(Br)cc3B2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QQDFSPOTSJZPSS-UHFFFAOYSA-N O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1N=Cc2oc(Br)cc2B1O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-negative +PBCNONRKMYNEPD-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)C3)nc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +WWXNTVZTPSGUDJ-UHFFFAOYSA-N CC(=O)N(C)C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +UEVNAKCSBCMUOP-AAALWEBKSA-M C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N3CC[N+](C)(C)CC3)S[C@H]12.[Na+] chembl_34 8.0 5.0 gram-positive +RRWGIAYCKILOFK-UHFFFAOYSA-N CCCCCCCCCCSCC1NC(CO)C(O)C1O chembl_34 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +KUXYCYLURMIFID-UNMCSNQZSA-N NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LITBAYYWXZOHAW-XDZRHBBOSA-N CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UCIYCMVUYYPNSN-RRURSIDFSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\CC1CCCCC1 chembl_34 6.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +KGEPLYWORWQCIE-KBXRYBNXSA-N O=C(/C=C/C=C/c1ccccc1)C1=C(O)CNC1=O chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UWTDGJWYDHGAGG-GHYOLMRSSA-N CN1CC(O)=C(C(=O)/C=C/C(Cl)=C/c2ccccc2)C1=O chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VUMRBSLFZVEYJZ-DLFZDVPBSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KUCXTHHJKATBCI-UHFFFAOYSA-N CCOc1cc(Cc2cnc(N)nc2N)cc2c1OCO2 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +AVCBAFXAAWVBRZ-UHFFFAOYSA-N CCCS(=O)(=O)N1N=Cc2sccc2B1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZWZSFHMDMWXWST-DIPVJJGGSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N3CCNCC3)S[C@H]12.[Na+] chembl_34 7.0 5.0 gram-positive +GEMHDIQHMOFDDN-UHFFFAOYSA-N CC(C)c1ccc(-n2nc3c(c2O)SCC3)cc1 chembl_34 4.0 [] [] [] gram-positive +KUSHDXORQXXQLC-UHFFFAOYSA-N CC1Cc2nn(-c3ccc(Cl)cc3)c(O)c2S1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IHHWPKHCZVGDIM-UHFFFAOYSA-N COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PHRIMKVSPMPBBF-GHYOLMRSSA-N CN1CC(O)=C(C(=O)/C=C/C(Br)=C/c2ccccc2)C1=O chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FAFVEEXPACJDKX-QBXJRISISA-N CN1CC(=O)/C(=C(O)\C=C\C=C\c2ccc(N(C)C)cc2)C1=O chembl_34 5.0 4.0 [] [] [] gram-positive +CPJXWTLTLAMACR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(Cl)C3)nc21 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +PGGIASHMHASHMQ-UHFFFAOYSA-N Cc1cc2c(s1)C=NN(S(=O)(=O)c1ccccc1C)B2O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DJYUOQWBJWWJSV-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MIKDDQYTYSNWKI-WIOIDOPTSA-M CC(=O)N1CCN(C(=S)SCC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)CC1.[Na+] chembl_34 7.0 5.0 gram-positive +MWKFXSUHUHTGQN-UHFFFAOYSA-N CCCCCCCCCCO chembl_34, spark 4.5 4.0 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +GCFBRXLSHGKWDP-XCGNWRKASA-N CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O chembl_34, spark 6.25 5.25 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DHUMPLMOSMZAHF-IJYVRAKCSA-N CC(/C=C/C(O)=C1\C(=O)CN(C)C1=O)=C\C(C)c1ccccc1 chembl_34 4.0 5.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] gram-negative +JJTSCNZXYIQGBU-IGOCJVNJSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccnc2ccccc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JBPOEAXDLNNAQQ-UHFFFAOYSA-N C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +CMDMYSNHSDUMMR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CNC(C)=O)CC3)nc21 chembl_34 6.0 5.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NWILYFDNAWGEBW-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)N2N=Cc3cc(Br)ccc3B2O)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DAQFSJFKKVPLTO-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3c(ccn3Cc3ccccc3)B2O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +WBPYTXDJUQJLPQ-VMXQISHHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34, spark 6.0 4.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LOBAGHIRLCWBAA-HKFAYYKRSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)C)S[C@H]12.[Na+] chembl_34 7.5 6.0 gram-positive +MOBHYNUNKCSCPY-JAHAZDFLSA-N CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cc(N)nc(N)n3)CSC12)c1nsc(N)n1 chembl_34 5.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BTFVJCWCZKMABO-ONAMSPKSSA-N Nc1cc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3SC2)nc(N)n1 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +CHCXLVNXKKMMBE-UHFFFAOYSA-N COc1ccc(OCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FOSMEVCFCGSSOK-JJYAONQTSA-N CCCCCC(/C=C/C(O)=C1\C(=O)CN(C)C1=O)=C\c1ccccc1 chembl_34 5.0 4.0 [] ['Linear polyketides'] ['Polyketides'] gram-positive +IYPZLSUMDYSAFA-RKZGRAQHSA-N CC(/C=C/C(=O)C1=C(O)C(C)N(C)C1=O)=C\c1ccc2ccccc2c1 chembl_34 4.5 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VSESKFNACWACPG-UHFFFAOYSA-N C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC chembl_34 5.5 4.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BIHUYFMOJNBLCA-UHFFFAOYSA-N Cc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NKZRDMDWAYJJNS-UHFFFAOYSA-N Cc1ccccc1S(=O)(=O)N1N=Cc2sc(Br)cc2B1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +XJSFLOJWULLJQS-ZQXIYRAGSA-N CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CQXCEEABNMRESO-UHFFFAOYSA-N C#CCNc1cccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)cc1=O chembl_34 6.0 [] [] [] gram-positive +VLGXCAVSHPLTLN-JMEOOSNJSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)c3ccccc3)S[C@H]12.[Na+] chembl_34 7.5 6.0 gram-positive +KEXZNDOROCQDEZ-XVUDXMJSSA-N NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(C3CCCCC3)cc2)NC1=O chembl_34 6.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WIIZWVCIJKGZOK-RKDXNWHRSA-N O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl chembl_34, spark 5.0 5.0 5.0 4.0 fungi +ZXBPOEANGCIFEL-UHFFFAOYSA-N COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 5.0 acid-fast +RGIPVACGVYBPPT-DLYLGUBQSA-N CN1CC(O)=C(C(=O)/C=C/C=C/c2ccccc2[N+](=O)[O-])C1=O chembl_34 4.0 4.0 gram-positive +UDAWFKXDALUATO-UHFFFAOYSA-N Cc1ccc2c(c1)C=NN(S(=O)(=O)N(C)C)B2O chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +AMIPLHDODVPLEL-UHFFFAOYSA-N Oc1c2c(nn1-c1ccc(F)cc1)CCS2 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +KITKLXOHZAMWET-KJJARBMXSA-N Nc1cc(N)nc(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3SC2)n1 chembl_34 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KUXYCYLURMIFID-IRLDBZIGSA-N NCCC[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OTIMHNKQLINWFZ-VEQVDCDKSA-N O=C(/C=C/C(Cl)=C/c1ccccc1)C1=C(O)CNC1=O chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XEQAOHMOIKESEL-UHFFFAOYSA-N Cc1cc(C)c(S(=O)(=O)N2N=Cc3c(F)cccc3B2O)c(C)c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +VIDMJCLZSOTTOP-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)N2N=Cc3cc(Br)ccc3B2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ZDLMFKBLDZUOEW-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NN)C3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +BQDVLIDLHOSQHC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)nc21 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +NNFQKOZMCRYKQY-DIPVJJGGSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(CCO)CCO)S[C@H]12.[Na+] chembl_34 6.5 5.0 gram-positive +FXYNLHFHUKMYCF-DIPVJJGGSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N3CCOCC3)S[C@H]12.[Na+] chembl_34 7.5 6.0 gram-positive +CITBDWYTFAUWCY-XVUDXMJSSA-N NC(N)=NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(C3CCCCC3)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XGZOXLDMEVHZEJ-OYENYGGTSA-N NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(NC(=O)[C@@H](O)CCN)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(C3CCCCC3)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YUQLCVVRWFAOME-MWYAZZEHSA-N Nc1cc(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4csc(N)n4)C3SC2)nc(N)n1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OUDDUWYCIKLPMT-ILKTUPTFSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC/C=C/c3cnc4ccccc4c3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.5 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GWFSIQAFBODUBN-UHFFFAOYSA-N COc1ccc(OCCCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PFSOPZHDFBSZSZ-UHFFFAOYSA-N COc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FZBNCKSYTXWVCT-APBFJCRLSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\C1CCc2ccccc2C1 chembl_34 4.0 4.0 [] [] [] gram-positive +DDFMDYPQURVZBJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC(O)C3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +XAMOMAVLLDZSHT-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3ccc(Br)cc3B2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QRBVBZGGTLVVIC-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3c(ccc4ccccc34)B2O)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +SDYIDBIQFKXGIF-SYPVWRGCSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CCN)C[C@@H](C)C(=O)/C=C/C(C)=C/C1COC1OC(C)C(O)C(OC)C1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +REIUXOLGHVXAEO-UHFFFAOYSA-N CCCCCCCCCCCCCCCO chembl_34 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +LQZZUXJYWNFBMV-UHFFFAOYSA-N CCCCCCCCCCCCO chembl_34, spark 6.0 5.0 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +UCUQCVBJVHIQOV-UHFFFAOYSA-N N#Cc1ccc(-n2nc3c(c2O)SCC3)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ALDCXILJAYAUTH-UHFFFAOYSA-N COc1ccc(OCCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MWMUQSUWGXNFDU-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3cc(Cl)ccc3B2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UYRLJAQKBBBCNB-FYCXCCGVSA-N CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@H](CCNCC[C@H]2C[C@@H](C)[C@@H](O)/C=C/C(C)=C/C(COC3OC(C)C(O)C(OC)C3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C[C@H](C)[C@H](O)/C=C/C(C)=C/C1COC1OC(C)C(O)C(OC)C1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UKCZVFZTQIPLTP-UHFFFAOYSA-N CCOC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +WYLIRDAEYNYJBU-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)nc21 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +VUQUWJWPLQKIBG-UHFFFAOYSA-N CCNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SIZVUMJLZQJLDM-DIPVJJGGSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N3CCCC3)S[C@H]12.[Na+] chembl_34 7.5 6.0 gram-positive +CFZMMOVFQMNVGC-MPMJCIKZSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N3CCN(C)CC3)S[C@H]12.[Na+] chembl_34 7.5 5.0 gram-positive +CKNIKIIPQFBXIN-UHFFFAOYSA-N CCCCCCCCCCCCSCC1NC(CO)C(O)C1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DZGFJFRJJZSJIL-RROVHIOVSA-N Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(SCSc4nc(O)nc(N)c4N)CSC23)c(Cl)s1 chembl_34 5.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XFBQDLWPWBIYPS-UNMCSNQZSA-N NCCC[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LJRZTUYWOPFKKK-UHFFFAOYSA-N COc1ccc(CCCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DKQJSEXSHDZNOX-CYZWUHAYSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1cccc2ccccc12 chembl_34 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RZABJMIODMWRPV-UHFFFAOYSA-N C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O chembl_34 6.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FYBBPDOWFMLMIZ-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3sc(Br)cc3B2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +OTHBHYCVWQMESS-DIUBWEHESA-N CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@@H](CCNCC[C@@H]2C[C@H](C)[C@H](O)/C=C/C=C/C[C@H](C)OC(=O)C[C@H](OC(C)=O)[C@@H](OC)[C@@H]2OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DJMIUCKLXPTAJU-UHFFFAOYSA-N COc1cccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)cc1=O chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FQTLCLSUCSAZDY-SDNWHVSQSA-N C=CC(C)(O)CC/C=C(\C)CCC=C(C)C chembl_34 5.0 ['Acyclic monoterpenoids', 'Farnesane sesquiterpenoids'] ['Sesquiterpenoids', 'Monoterpenoids'] ['Terpenoids'] gram-positive +POCHWZFWWHHERQ-MWYAZZEHSA-N CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3cc(N)nc(N)n3)CSC12)c1csc(N)n1 chembl_34 6.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RAASKTWSTTXITM-IHMPYVIRSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3CCNCC3)CS[C@H]12)c1csc(N)n1 chembl_34, spark 7.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BRXQDBJZPOBZTC-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3)nc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +SUNZRLHUKUBODR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC(=O)C(F)(F)F)C3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +OEXLYNJOMKNKRS-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)N2N=Cc3sc(Br)cc3B2O)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +VJFUSOBRZJFDTO-UHFFFAOYSA-N CCS(=O)(=O)N1N=Cc2sc(Br)cc2B1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GWWDAPFHYOISDP-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2C=Cc3cc(C)sc3B2O)c(Cl)c1 chembl_34 6.0 [] [] [] gram-negative +NCZWVCWMZQQRTL-UHFFFAOYSA-N CNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +KCMBXVAHMRRKAQ-HSMOROMRSA-N NCC[C@@H](O)[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CCN=C(N)N2)NC(=O)/C(=C/Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KUXYCYLURMIFID-RBBKRZOGSA-N NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XASTWVYEZMRCAW-UHFFFAOYSA-N CCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MYPWSRSRUZNFDA-UHFFFAOYSA-N C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1O chembl_34, coadd_03_01-02-2020, spark 6.25 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MOSUGPZHRCUMJE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3)nc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +SUGUMJSHCAGFER-UHFFFAOYSA-N CCc1cc2c(s1)C=NN(S(=O)(=O)c1ccccc1Cl)B2O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UTORYIQHPOYERX-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3sc(Cl)cc3B2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +OMDGGTYCELVKRG-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +POXUJOYUVLWPQN-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 chembl_34 6.0 5.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GLZPCOQZEFWAFX-JXMROGBWSA-N CC(C)=CCC/C(C)=C/CO chembl_34 3.0 3.0 3.0 4.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] acid-fast +BDTGVDOBXGZBKD-GYRAYZOKSA-N Nc1cc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4csc(N)n4)C3SC2)nc(N)n1 chembl_34 6.0 7.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OGEOHURXJVTLEQ-OLHVPTSWSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(=O)N4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CS[C@H]23)cs1 chembl_34, spark 6.0 7.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VYNGWSBSNIPGTR-ZHDPJMRZSA-N CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(=O)N4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CS[C@H]23)c2ccccc2)C(=O)C1=O chembl_34, spark 6.0 7.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BDMAAZZKFXTEHD-GQCTYLIASA-N C/C=C/c1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC chembl_34 5.5 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MGQJUUSWEGIIFH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C(C)=O)C3)nc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NASNIOTVOHAZGR-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3cc(F)ccc3B2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XTILOWDSTMCXFE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(O)C3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ONZGULWMOKGIEP-UHFFFAOYSA-N CSC1OC(C(NC(=O)C(Cl)Cl)C(C)O)C(O)C(O)C1O chembl_34 4.5 [] [] ['Carbohydrates'] gram-positive +LGLRZTXNRGIEGA-MJZMRZDISA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +LJAFWTZFMRSBLH-LZKYXZFFSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccc(-c2ccccc2)cc1 chembl_34 5.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BPWHGNIPDKIBCD-PTSVWTKZSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1c(O)ccc2ccccc12 chembl_34 5.0 5.0 [] [] [] gram-positive +GFFLTURAVOQTBS-UHFFFAOYSA-N CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 7.0 5.5 6.0 [] [] ['Alkaloids'] gram-positive +DCRSGBFAFLZIKI-UHFFFAOYSA-N CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +XKLJTEDAGULIDQ-UHFFFAOYSA-N O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1N=Cc2c(F)cccc2B1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DPVJTJAWGUBRRY-UHFFFAOYSA-N Cc1ccc2c(c1)C=NN(S(=O)(=O)c1ccc(N)cc1Cl)B2O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FUCJSVYINZIBKZ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)N2N=Cc3c(F)cccc3B2O)cc1 chembl_34 4.0 gram-negative +GQOCVVSPRCOFIY-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3sc(C)cc3B2O)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WIZLHHVFVTWRMA-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)N2N=Cc3sc(Br)cc3B2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FWCHNIKUXRPDGQ-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3cc4c(cc3B2O)C=NN(S(=O)(=O)c2ccc(C)cc2)B4O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KAKXRVVBBNLNRY-UHFFFAOYSA-N C/N=c1\ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XBKAJGGBQLRIFJ-BFACVVHQSA-N CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34 7.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ROQCUWGWCNMMSD-SPPKEZQLSA-N NC1=NC([C@H]2NC(=O)/C(=C/NC(=O)Nc3ccc(C4CCCCC4)cc3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C(NC(=O)Nc3ccc(Br)cc3)CNC2=O)CCN1 chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YEZZCYIHKSMSGX-UHFFFAOYSA-N Oc1c2c(nn1-c1cccc(Cl)c1)CCS2 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JGBKKXNLVSHXMZ-CDKJVOIVSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccccc1 chembl_34 5.0 5.0 [] ['Linear polyketides'] ['Polyketides'] gram-positive +YIQOVUIBXLQTNC-LPXHQPIGSA-N CC(/C=C/C(O)=C1\C(=O)C2CCCN2C1=O)=C\c1ccc2ccccc2c1 chembl_34 5.0 4.5 [] [] [] gram-positive +MJBWRUCEYONERX-UHFFFAOYSA-N CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 7.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QDAJABGZOGRWEV-CKMKXUSASA-N O=C(O)C1=C(COC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CS[C@@H]2[C@H](NC(=O)C(O)c3ccccc3)C(=O)N12 chembl_34, spark 6.5 7.5 [] [] ['Alkaloids'] gram-negative +FWDNTBGILYDZAX-UHFFFAOYSA-N C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1O chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OTFSMUHLEWLNLW-UHFFFAOYSA-N CCCNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZZUZWWIPOHMAHV-UHFFFAOYSA-N CCCS(=O)(=O)N1N=Cc2c(ccn2C)B1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NSRUHIXDGCRVHE-ZRNVHROGSA-N CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@H]1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O chembl_34 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LYFDNQZGOHRKNK-FMIVXFBMSA-N CC(C)=CCC/C(C)=C/CCC(C)O chembl_34 4.5 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +YRKXLOBOJMYAPP-GHXNOFRVSA-N CC(C)=CCC/C(C)=C\CSCC1NC(CO)C(O)C1O chembl_34 4.0 [] [] ['Terpenoids'] acid-fast +SJJOFKAXADOAJE-KKXNRHQQSA-N CCCCCCCCCCC/C=C(C)/C=C/C(O)=C1\C(=O)CN(C)C1=O chembl_34 5.0 4.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Polyketides'] gram-positive +HTSVYADGAYSWGJ-CDKJVOIVSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\C1CCCCC1 chembl_34 5.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +KZCBSEFFZRMNTE-IJYVRAKCSA-N CC(/C=C/C(O)=C1\C(=O)CN(C)C1=O)=C\C(C)C1CCCCC1 chembl_34 6.0 4.5 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +DOWNVWLVOGCOPA-UHFFFAOYSA-N C=CCOc1ccc(Cc2cnc(N)nc2N)cc1CC=C chembl_34 5.5 3.5 [] [] ['Alkaloids'] gram-positive +AGFJQQIQSKYRFV-UHFFFAOYSA-N O=S(=O)(c1ccccc1)N1N=Cc2ccc(O)cc2B1O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GSYWWAJHBKFUSH-UHFFFAOYSA-N O=S(=O)(c1ccccc1)N1N=Cc2sc(Br)cc2B1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QNDJVDFFSJVFSX-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C(C)=O)C3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +UUIUKNZAYOJRKN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-n2nc3c(c2O)SCC3)cc1 chembl_34 5.0 gram-positive +FSVRZNNRTWZXNC-UHFFFAOYSA-N N#Cc1cccc(-n2nc3c(c2O)SCC3)c1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QMTHROREMBHBGV-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-n2nc3c(c2O)SCC3)c1 chembl_34 4.0 gram-positive +GLGZDFCPGWUNSH-JAHAZDFLSA-N Nc1ccnc(SCSC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4nc(N)sc4Cl)C3SC2)n1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KJHKUNPRTTYLNC-DTXRJEGDSA-N C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C chembl_34, spark 5.5 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CIUYZEMTWPMSNU-UHFFFAOYSA-N COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc(N)nc1N chembl_34 5.0 acid-fast +GFJAULACQXLOMM-NXZHAISVSA-N CN1CC(O)=C(C(=O)/C=C/C=C/c2ccccc2)C1=O chembl_34 4.5 4.0 [] ['Linear polyketides'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +YNVPABOAOPXBNC-UHFFFAOYSA-N CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)(C)C2 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +WXIWAUKBCBQCLF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N4CCOCC4)C3)nc21 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +CKFOQGUKTJTTSB-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3cc(N)ccc3B2O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NTOLEUDARGTNNY-UHFFFAOYSA-N CCCS(=O)(=O)N1N=Cc2cc(Cl)ccc2B1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FWPGSCSWUKSFJJ-UHFFFAOYSA-N Cc1cc(C)c(S(=O)(=O)N2N=Cc3sc(Br)cc3B2O)c(C)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +IFBLMUUGNXAPPH-UHFFFAOYSA-N CC(C)CS(=O)(=O)N1N=Cc2sc(Br)cc2B1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +VCCRYEAYRRKQBN-UHFFFAOYSA-N CC(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +GQGPWIWCECCZLF-UHFFFAOYSA-N C=CCNc1cccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)cc1=O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PSJFFDFJHHGSFV-LGGAFPCMSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)OCc3ccccc3)S[C@H]12.[Na+] chembl_34 7.5 5.0 gram-positive +KPIOUCRAKLBQGQ-UHFFFAOYSA-N CCCCCCCCCCCCS(=O)(=O)CC1NC(CO)C(O)C1O chembl_34 4.0 ['Piperidine alkaloids', 'Pyrrolidine alkaloids'] ['Lysine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] acid-fast +QELNLJDFEQOTNK-RXUIJTJXSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\C1CCCCO1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +VPEAGVDKWIKNBJ-UHFFFAOYSA-N C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 7.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JZVYPSLDMXOITF-YUWNKDKTSA-N CCCC(=O)OC1C(C)OC(OC2C(C)OC(O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)C(O)C2N(C)C)CC1(C)O chembl_34 7.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KBPLFHHGFOOTCA-UHFFFAOYSA-N CCCCCCCCO chembl_34 4.0 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] fungi +PJMKRIKVCRFJAW-UHFFFAOYSA-N NC(=O)c1cccc(-n2nc3c(c2O)SCC3)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SQUGKQIRXKPUCA-DHFHCQHKSA-N O=C(O)C1=C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CS[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N12 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +HGCHVFOSRIRASP-LAJQIWBQSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +LSATYGDNBSFOOX-UHFFFAOYSA-N CCCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2C chembl_34 6.0 4.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +CORIGXWSJBMTLQ-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C)C3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PIWDGHTYIHYFKF-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3ccc(Cl)cc3B2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FYTBYEIFGGMIIB-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3scc(Br)c3B2O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VQRWIFNYJOIBRN-OUKCHMHESA-N CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@H](CCNCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/C(COC3OC(C)C(O)C(OC)C3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2OC2OC(C)C(O)C(N(C)C)C2O)C[C@H](C)C(=O)/C=C/C(C)=C/C1COC1OC(C)C(O)C(OC)C1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XDIMEBDEKMZQPZ-NFTJIVJOSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N3CCN(C(=O)c4ccc(O)c(O)c4)CC3)S[C@H]12.[Na+] chembl_34 6.5 6.0 gram-positive +CMIOGCSQKHQMAE-LMGPPYNSSA-N O=C(O)C1=C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +BCGMYINYOHMPJA-FJJRIOKESA-N CC1(C)[C@H](C(=O)O)N2C(=O)[C@]3(C[C@@H]3OC3CCCCC3)[C@H]2S1(=O)=O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O chembl_34 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LRIYELTYZGHHTF-UHFFFAOYSA-N Cc1ccc2c(c1)C=NN(S(C)(=O)=O)B2O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JSRFRMHDGUSXFV-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3sc(Br)cc3B2O)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HHNVOLUVRREYMV-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2C=Cc3cc(Br)sc3B2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VURGJYDLGSDQNO-UHFFFAOYSA-N CCCS(=O)(=O)N1C=Cc2cc(C)sc2B1O chembl_34 6.0 [] [] [] gram-negative +VNWNMRGTAKSSAB-UHFFFAOYSA-N CCCS(=O)(=O)N1C=Cc2cc(CC)sc2B1O chembl_34 6.0 [] [] [] gram-negative +KNMJORDPSNADFC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC(N)C3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +SDUXFWBQJKQSLT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)C3)nc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +FNQQWVFAIUARAP-LGGAFPCMSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N(C)Cc3ccccc3)S[C@H]12.[Na+] chembl_34 6.5 5.0 gram-positive +ZWRUINPWMLAQRD-UHFFFAOYSA-N CCCCCCCCCO chembl_34 4.0 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] fungi +VEHKHQXOBRPGMA-XAZZYMPDSA-N O=C(N/N=C/c1cccc2c(OCc3ccc(OC(F)(F)F)cc3)cccc12)c1ccc(O)c(Cl)c1 chembl_34 5.0 [] [] [] gram-positive +MBDLCGUEJPOKQA-UHFFFAOYSA-N CC(C)(C)c1ccc(-n2nc3c(c2O)SCC3)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DPHYUFXBAFHXEN-GKQJUULYSA-N CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O chembl_34, spark 6.0 7.5 [] [] ['Amino acids and Peptides'] gram-negative +XAWOGNYKQRIQGK-UJQISIBSSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)NCCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LYHZRTNBGLWYFW-NUYXIFLZSA-N C=CCO[C@H]1[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@@H]1C chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +MSHDBHUBIQZNJB-YABWGTBVSA-N CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1ccc2ccccc2c1 chembl_34 6.0 4.0 [] [] [] gram-positive +URGUBECARCAPRI-XAHLDWIOSA-N CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\[C@@H](C)C1OC2(C)OC(C(=O)[C@@H]3O[C@@]32C)C1C chembl_34 6.0 7.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] gram-negative +IMQXQIQKYTWDGO-APBFJCRLSA-N CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccc2ccccc2c1 chembl_34 6.0 4.5 [] [] [] gram-positive +IZRTVNMSAVEAPH-UHFFFAOYSA-N C=CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +UOIQTDSJJJBQGF-YDFGWWAZSA-N C/C=C/c1cc(Cc2cnc(N)nc2N)cc(/C=C/C)c1OC chembl_34 5.5 4.0 6.0 [] [] ['Alkaloids'] acid-fast +NSSFTUUULHHLIU-ATIYNZHBSA-N N#CCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12 chembl_34, spark 7.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +TYRPKYSOJTWTJG-UHFFFAOYSA-N CCc1cc(Cc2cnc(N)nc2N)cc2c1OC(C)C2 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CJVDASHOTFQIKU-AGIUHOORSA-N CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccccc1 chembl_34 4.5 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +KYGZCKSPAKDVKC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 chembl_34, spark 6.0 5.5 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MMHXXHYGKAJRER-MLASBSPRSA-N CCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DDEDOURSUUUWHC-BQIBEAHDSA-N CCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NPLZRTJFDWJXJF-BHHQKLSWSA-N CCCCCCCO[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CGJIIRSASLXYFJ-ZTPTXFDLSA-N CCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] [] acid-fast +XBPWPQBDGZFHQI-ZETCQYMHSA-N C[C@@H](C(=O)O)N1Cc2ccccc2C1=O chembl_34 3.0 2.5 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BMDFHHHSXXLDPW-UHFFFAOYSA-N NC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +JTMVEYQJLMUNHT-UHFFFAOYSA-N Cl.O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 6.0 gram-negative +YQFVDWUFHQWFRO-UHFFFAOYSA-N Cl.NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2[N+](=O)[O-])C1 chembl_34 6.0 6.0 gram-positive +UQNMOEJTHHCVPY-UHFFFAOYSA-N Clc1ccc(CN2CCc3ccccc3C2Cn2cncn2)cc1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +JSFFLJKWWOLRGF-PMYJLPGOSA-N C[C@H](O)[C@H]1C(=O)N2[C@@H]1S/C(=C\CO)[C@@H]2C(=O)O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +FKWMXJBSJCKMLK-UAPKHXOTSA-N CCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 [] [] [] acid-fast +FVYIOIBMUVNZMQ-VCUCUUTFSA-N C=C[C@]1(C)C=C2C(=O)[C@]3(O)OC[C@@]4(CCCC(C)(C)[C@@]43O)[C@@]2(O)[C@H](O)C1 chembl_34 6.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +FXEJDXZADAOEFO-UHFFFAOYSA-N CCOc1c(N2CCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +QOAAICZDJBXQGA-UHFFFAOYSA-N CC1(CN)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SCOFYUWGRMOYSU-BDJLRTHQSA-N CC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N chembl_34 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YTURRWDPRGECNY-VUTHCHCSSA-N C/C(=N\OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(OCCN2CCOCC2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +CKLQQJOPZYKGDM-HNEUMWOGSA-N CCCCCCCCCCCCCCCCOC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HCPSCDALTNJZKF-DRZDAMCRSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RPJNQZHZIOFIJF-MDLAVECESA-N CO[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +ZKANFWGDCSTQRW-KTBWXWJFSA-N C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2F)CCN1 chembl_34 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DXEYOULUUWFCFL-UHFFFAOYSA-N CNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2N)C1.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ROPDWEPIKLALFU-UHFFFAOYSA-N CN(C)CC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IRCZDCQJCCCFIY-CSFJRVSISA-N CCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.5 [] [] [] acid-fast +LOSBOCMWSWSSPY-WASYMBJWSA-N N#C/N=[N+](\[O-])c1ccc(C(=O)NCCCC/N=C(\NC#N)NCCCOc2cccc(CN3CCCCC3)c2)cc1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +JULAETYRRYJIAR-LLVKDONJSA-N CC(C)[C@H](C(=O)O)N1Cc2ccccc2C1=O chembl_34 3.0 2.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CRRCJBNQFFUWNT-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2F)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +DWUDIDPUESEORN-SECBINFHSA-N COc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +CWMCYONUNTVQBN-BRJLIKDPSA-N C/C(=N\OC(Cn1ccnc1)c1ccc(F)cc1F)c1cc(F)ccc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +NXEJONMXULTFKK-TZYCEFRTSA-N CO[C@H]1[C@@H](OC(=O)C(C)c2ccc([N+](=O)[O-])cc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 acid-fast +KLYSVPIDFWHZBE-UHFFFAOYSA-N NCC1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZASYVQUJFRKPOO-NSHDSACASA-N COc1c(N2CCC[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WKEDVNSFRWHDNR-UHFFFAOYSA-N O=C(Nc1ccccc1)c1ccccc1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KQQSYUAUSFOKKV-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2F)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +ZCFKFRBZMYQAJA-UHFFFAOYSA-N CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2F)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +IMLLLOYBXZAGOC-UHFFFAOYSA-N CCNCC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OCC)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +IXOVYPJKUHPPAF-LQKURTRISA-N Fc1ccc(C(Cn2ccnc2)O/N=C/c2ccc(OCCN3CCOCC3)cc2)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QIJCYZDPNHDONJ-ZYLYIYKGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3ccc(C)c(C)c3)CC[C@H]12)c1csc(N)n1 chembl_34 7.0 7.0 gram-positive +HJTIISNIMFZINM-VKDAGKKWSA-N Cc1cc[n+](C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCc4ccccc4)c4csc(N)n4)[C@H]3CC2)cc1C chembl_34 7.0 6.0 gram-positive +MIMYVIYOQBTNOA-UHFFFAOYSA-N CCNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HPXGEWHGEVFVAO-RKFHWJCHSA-N CCCCCO[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.5 [] [] [] acid-fast +SOIYLVIADLPREH-UHFFFAOYSA-N O=C(O)c1cn(C2CC2F)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +BIDNAJXICQKXBI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2F)c2c(F)c(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +DOMXUEMWDBAQBQ-WEVVVXLNSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 chembl_34 6.0 6.5 fungi +QTQZYJWLJNLMGH-UHFFFAOYSA-N CC(C#CC(C)(C)C)CN(C)Cc1cccc2ccccc12 chembl_34 5.5 fungi +WNXWCMMHOGQMMC-SNQNTKBPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@@H](N(C)C)[C@H](C)[C@@H](O)[C@H]1CO chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FWBRNOCEUMZAOF-PNXYGGRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3cccc4c3CCCC4)CC[C@H]12)c1csc(N)n1 chembl_34 6.5 6.0 gram-positive +UUIMBJNZHVQUHQ-IYMBMXFASA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 [] [] [] acid-fast +XBPWPQBDGZFHQI-SSDOTTSWSA-N C[C@H](C(=O)O)N1Cc2ccccc2C1=O chembl_34 3.0 2.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RFVNOPFIYVPMCG-REHAKMGWSA-N Cl.Clc1ccc(/C=N/OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BTEMLLYUDMYLME-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2[N+](=O)[O-])C1.Cl chembl_34 7.0 6.0 gram-positive +FHCWSJWARRIJTQ-UHFFFAOYSA-N Nc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OACBPGDMWSSSIQ-AXNAVVCUSA-N CCCCCCCCCCO[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +JULAETYRRYJIAR-NSHDSACASA-N CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O chembl_34 3.0 2.5 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FZEBPJBRDFXKIH-HNNXBMFYSA-N O=C(O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O chembl_34 3.0 2.0 [] [] ['Alkaloids'] gram-positive +GDGJVBMMGNMSNV-UHFFFAOYSA-N CCC(C)(C)C#CCCN(C)Cc1cccc2ccccc12 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +YKXDRMHJZOJDLE-XHLNEMQHSA-N Fc1ccc(/C(Cn2ccnc2)=N/OC(Cn2ccnc2)c2ccc(F)cc2F)c(F)c1 chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ABBHTBYIHZTISS-BGDWDFROSA-N Cl.Clc1ccc(/C(Cn2ccnc2)=N/Nc2c(Cl)cccc2Cl)s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BMACYHMTJHBPOX-UHFFFAOYSA-N Cl.NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +XMQJUIFJLYEFQR-UHFFFAOYSA-N O=c1sc2sc(=O)sc2s1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IVOFKISIJPOICN-QTHRJLSISA-N CCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VRWMWOCVTFGXIW-YQQPDASQSA-N CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +KQQSYUAUSFOKKV-XJKSGUPXSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +YURGKBAMFRJGII-YZSOYLRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3cccc4c3CCC4)CC[C@H]12)c1csc(N)n1 chembl_34 7.0 6.0 gram-positive +GKBMQDBLYYSBNP-JREJEKMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@@H](N(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WZGKLDAQBCEGIR-UHFFFAOYSA-N CCn1cc(C=O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VWXSNQMSAGBLPD-UHFFFAOYSA-N CN(C)CC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +RXVXBNSJKLTVOL-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2N)C1.Cl.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +SPCMURBCQUIRBF-UHFFFAOYSA-N c1ccc(CN2CCc3ccccc3C2Cn2cncn2)cc1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +IYPTYXWBJKTRKX-UHFFFAOYSA-N Fc1ccc(CN2CCc3ccccc3C2Cn2cncn2)c(F)c1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +ILGXCTJILFYHFH-IRPLNLATSA-N CCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +ALLRAUWVACUJBE-ZPUOBSQXSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WOZFMVLGLPXPJT-UQMPIFOWSA-N CCCCCCCCCCC(C)(C)C(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +HQBDZRWPGFCFHB-UHFFFAOYSA-N C=C(C#CC(C)(C)C)CN(C)Cc1cccc2ccccc12 chembl_34 6.0 fungi +YFRVYZYZXUOXJL-LHVHEXEASA-N CCCCCCCCOC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +IUKZNPAZKOFPNP-GHMZBOCLSA-N COc1c(N2CC[C@@H]([C@@H](C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +FAKZQKXGNRHBCV-ZMOGYAJESA-N C/C(=N\OC(Cn1ccnc1)c1ccc(F)cc1F)c1ccc(F)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +WOAPETLCLZLWBZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CNC)C3)c(F)c21 chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MSDWAYQPBZSZEO-LYFWYPLZSA-N CCCCCCOC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.0 [] [] [] acid-fast +RWZYKNVFWKZWDX-JTQLQIEISA-N COc1c(N2CCC[C@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LXOJDJLWIQHPPT-YPMHNXCESA-N Cn1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O)c4csc(N)n4)[C@H]3CC2)c1 chembl_34 7.0 7.0 gram-positive +WIURSNMJWPVDNV-RDBSUJKOSA-N CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccc(C)cc1 chembl_34 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +LHACTHVDFQOUMB-UHFFFAOYSA-N CC1COc2c(N3CCC(CN)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZDSKETMXYQAMER-UHFFFAOYSA-N CN(C)CC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2N)C1.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RVEJXOKUHHMFKS-BPJITGRLSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +JLZZVVYLWINGTR-YEMXDKHOSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +UXWULXJULDZVTP-OLNWSVCKSA-N CCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.5 [] [] [] acid-fast +YTURORCTXHHHCR-PHIMTYICSA-N C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H](C)N1 chembl_34 6.0 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +NHGWAPMGSWUNPS-VIFPVBQESA-N N[C@H]1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 5.0 6.5 [] [] ['Alkaloids'] gram-negative +FUDKJNYIYARHMJ-BLLLJJGKSA-N CC[C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1N chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BUJRRKKLLDJCPM-UHFFFAOYSA-N CC(C)NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CNTIJZBGWRQNMR-UHFFFAOYSA-N Fc1ccc(CN2CCc3ccccc3C2Cn2ccnc2)c(F)c1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +MTVCVDHANKHRCR-MNJNIPBHSA-N CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +HUGRTNHITJQNAB-PGWTXKQOSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +LIFRKDVYTLDMGY-UHFFFAOYSA-N CN(CCCC#CC(C)(C)C)Cc1cccc2ccccc12 chembl_34 6.0 fungi +AGYZCIGQWBDVCS-UHFFFAOYSA-N CC(CC#CC(C)(C)C)N(C)Cc1cccc2ccccc12 chembl_34 5.0 fungi +MCLUDIMDSXHBFH-XHLNEMQHSA-N Clc1ccc(/C(Cn2ccnc2)=N/OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RZFDKMXDZDVEQQ-UHFFFAOYSA-N CCn1cc(C=O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 chembl_34 5.5 5.5 [] [] ['Alkaloids'] gram-positive +IWYRYKJQUNTPKT-UHFFFAOYSA-N c1ccc(CN2CCc3ccccc3C2Cn2ccnc2)cc1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +DGBJCUPCLJDJGO-UHFFFAOYSA-N Fc1ccc(CN2CCc3ccccc3C2Cn2ccnc2)cc1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +RCXJARRRXOPXBC-MGPGSJOLSA-N BrC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 chembl_34 5.0 [] [] [] fungi +NHABIOJFBIDEEY-SGUYKZJCSA-N CCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] ['Carbohydrates'] acid-fast +PNOHRUSRGMQJPS-AWEZNQCLSA-N O=C(O)[C@H](c1ccccc1)N1Cc2ccccc2C1=O chembl_34 3.0 2.5 [] [] [] gram-positive +NHGWAPMGSWUNPS-UHFFFAOYSA-N NC1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +VRRLNRJLMXYVAS-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCNCC3)ccc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CORUDFFPRPGEST-UHFFFAOYSA-N CNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HCSBIAXAOJJQAD-UHFFFAOYSA-N Cl.Nc1c(N2CCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IFMPLFWTPOJSSA-LHVHEXEASA-N CCCCCCCCO[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ZKANFWGDCSTQRW-AQDOCOICSA-N C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2F)CCN1 chembl_34 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DWUDIDPUESEORN-VIFPVBQESA-N COc1c(N2CC[C@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LOXSBIALZBOYGQ-QMMMGPOBSA-N COc1c(N2CC[C@H](N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PFXDGXLZRNKZKL-UHFFFAOYSA-N NC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +NHDOCTZGEPVVGC-BRJLIKDPSA-N C/C(=N\OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +GNQMMXVEMVIRAQ-RDSKLVBISA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3ccccc3)CC[C@H]12)c1csc(N)n1 chembl_34 6.5 7.0 gram-negative +BAWJTQWTEJOBTP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)C3)cc21 chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KJDIZPLTZAYGSD-UHFFFAOYSA-N CC1COc2c(N3CCC(CN(C)C)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +GWFXXUFZCOMIIZ-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +IAWQYZKYGRNTRW-OYXZHODHSA-N CCCCOC1OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C(O)[C@H]1O[C@@H]1OC(C)C(OC(=O)C(C)C)C(OC(C)=O)C1OC(=O)CCCC chembl_34 6.5 [] [] [] gram-positive +ZYAMHJKNNUSVLZ-BHHQKLSWSA-N CCCCCCCOC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XSYRVHHGQOZXLI-LGUFXXKBSA-N CC/C(=N\OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +WPGIWHILZBSJIF-BRJLIKDPSA-N C/C(=N\OC(Cn1ccnc1)c1ccc(F)cc1F)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +HYLSMXSNQMMSAE-JOWNBMBYSA-N CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BTJOZHGURAVVCV-ZKTFSOAPSA-N CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] [] acid-fast +UNUWUPSOGIZIHC-BWAOXVKCSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)Nc3ccccc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 [] [] [] acid-fast +QNAZELVBKMDUGY-ZSWXBHCYSA-N N#C/N=[N+](\[O-])c1ccc(C(=O)NCC/N=C(\NC#N)NCCCOc2cccc(CN3CCCCC3)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +IZXSSGDMFZLREP-UHFFFAOYSA-N CC(C)(C)C#CCCOCc1cccc2ccccc12 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +CMGSYIRPKZAEFD-AOOOYVTPSA-N C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +FUDKJNYIYARHMJ-MLGOLLRUSA-N CC[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1N chembl_34 7.5 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HZMTWDKYVOPDON-UHFFFAOYSA-N CC(C)NCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +XBDQKXXYIPTUBI-UHFFFAOYSA-N CCC(=O)O chembl_34 5.0 ['Branched fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +VKGMCFRTVGTRRZ-SCWKHGTFSA-N CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +JAOJBTUZYOMXAE-VOEGOJPDSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] [] acid-fast +GXQQVKWNGQOABB-QMRMMQACSA-N N#C/N=[N+](\[O-])c1ccc(C(=O)NCCCCCC/N=C(\NC#N)NCCCOc2cccc(CN3CCCCC3)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +DQILZXDQHOUDDC-BRJLIKDPSA-N C/C(=N\OC(Cn1ccnc1)c1ccc(F)cc1F)c1c(F)cccc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +PQRODDVLDCNIHF-LQKURTRISA-N Clc1ccc(C(Cn2ccnc2)O/N=C/c2ccc(OCCN3CCOCC3)cc2)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YKJYKKNCCRKFSL-RDBSUJKOSA-N COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1 chembl_34 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +ZPSCKSFEUUBQDC-UHFFFAOYSA-N CN(C)CC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +FBKXGYIYIKDCSB-UHFFFAOYSA-N CC(C)CC(C(=O)O)N1Cc2ccccc2C1=O chembl_34 2.0 2.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NIWNQRYVOLRIML-UHFFFAOYSA-N CN(CCC#CC(C)(C)C)Cc1cccc2ccccc12 chembl_34 6.0 fungi +YDVYBDQVROJWGB-UHFFFAOYSA-N CCN(CCC#CC(C)(C)C)Cc1cccc2ccccc12 chembl_34 6.0 fungi +NLONDWHBZZXURO-JTQLQIEISA-N N[C@H]1CCCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IQKHLHYETXNABO-IAQYHMDHSA-N CC[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C[C@H]1N chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GYXMPUYLJLBCHH-REHAKMGWSA-N Cl.Fc1ccc(/C=N/OC(Cn2ccnc2)c2ccc(F)cc2F)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XKGVOPJHIWQLRX-UHFFFAOYSA-N CNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +BISOEENGZHMDEO-RLXIHFJVSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +XFFPFHRYBKRXGM-MJNYVXRHSA-N CCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +IKJUPYRQZLYLFQ-ZQEMRQPDSA-N CCCCCCCCCOC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +MNFGQGGJXFKBQO-LYMSFFKISA-N CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +PFDYOTFNVFDZQV-UHFFFAOYSA-N Fc1ccc(CN2CCc3ccccc3C2Cn2cncn2)cc1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +JTFABGFAYIMYQW-TXYKUJSXSA-N CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] [] acid-fast +TUMUUHDMIBNGAU-XNOLVFSLSA-N CCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ARQVQTROBUYMIT-VIFPVBQESA-N O=C(O)C[C@@H](C(=O)O)N1Cc2ccccc2C1=O chembl_34 3.0 3.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ALGWIUDMAZZTBC-UHFFFAOYSA-N CN(CCC#CC(C)(C)c1ccccc1)Cc1cccc2ccccc12 chembl_34 6.0 fungi +NEVOQWRQDBWGMK-UHFFFAOYSA-N CN(CCC#CC(C)(C)C)CCc1cccc2ccccc12 chembl_34 4.0 fungi +IQARUVCWQIIPGJ-ZYLYIYKGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3cc(C)ccc3C)CC[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +NTLAICDKHHQUGC-UHFFFAOYSA-N BrCCc1c[nH]c2ccccc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MXIIHMSOOAMJIX-MPHBRBPLSA-N CCCCCCCCCCC(C)C(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +LDRFVNKBORCKQS-KHPPLWFESA-N N#C/N=[N+](\[O-])c1ccc(C(=O)O)cc1 chembl_34 8.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +SPWNTEGMFQBKPE-VIFPVBQESA-N O=C(O)[C@H](CO)N1Cc2ccccc2C1=O chembl_34 3.0 2.5 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XEFXQIBENKOFCP-UHFFFAOYSA-N O=C1c2ccccc2C(O)N1Cc1ccccc1 chembl_34 3.0 2.5 [] [] [] gram-positive +HAUKOPVZEIYVBM-VUTHCHCSSA-N C/C(=N\OC(Cn1ccnc1)c1ccc(F)cc1F)c1ccc(OCCN2CCOCC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MHWLWQUZZRMNGJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 chembl_34, spark 4.5 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WJBGIZPVPYJLNC-UHFFFAOYSA-N Cl.Cl.NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LTFFMJFDHJMONV-UHFFFAOYSA-N CC(C)NCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +YHGBBDADLSBHAB-UHFFFAOYSA-N Clc1ccc(CN2CCc3ccccc3C2Cn2ccnc2)cc1 chembl_34 7.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +CPFJLLXFNPCTDW-BWSPSPBFSA-N CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O chembl_34 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +QOBFDHILHIQDIS-CTICIWRLSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SDNDNHOVHJTJPB-UHFFFAOYSA-N CCC(C)C(C(=O)O)N1Cc2ccccc2C1=O chembl_34 3.0 2.5 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +APDUINOSWFMQIL-UHFFFAOYSA-N CN(CC#CC(C)(C)C)CCc1cccc2ccccc12 chembl_34 4.5 fungi +BZOWFNZIEBOXSW-UHFFFAOYSA-N CN(CCCCC#CC(C)(C)C)Cc1cccc2ccccc12 chembl_34 5.0 fungi +QRJJEGAJXVEBNE-HKOYGPOVSA-N Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] fungi +DXRQGYUYEKMZKE-PGIHYRDFSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +SCKMBQFPMKDTBR-LYFWYPLZSA-N CCCCCCO[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.0 [] [] [] acid-fast +MQNKDESSERUBKY-UHFFFAOYSA-N CCCC(C)(C)C#CCCN(C)Cc1cccc2ccccc12 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +HNYWCONSJWPVSY-UHFFFAOYSA-N CC(C)NCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +DXTRGTVZRSVNMH-UHFFFAOYSA-N Clc1ccc(CN2CCc3ccccc3C2Cn2cncn2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PGPZFJIIPXTHFY-MEBBXXQBSA-N CC[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +RGVOZSHBWIVUKF-KEJAMGHHSA-N C/C(=N\OC(Cn1ccnc1)c1ccc(F)cc1F)c1ccccc1F.Cl chembl_34 4.5 [] [] ['Alkaloids'] fungi +TVZYLDHAAYYSOO-GKCALIFDSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3ccc4c(c3)ncn4C)CC[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +TYIWQMPDHDKJRG-UHFFFAOYSA-N CC1COc2c(N3CCC(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HBJAOCSVOWFVGR-UHFFFAOYSA-N Clc1ccc(CN2CCc3ccccc3C2Cn2ccnc2)c(Cl)c1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +CSLVCUGXEWZGAF-CQUJAGSDSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCCCNC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HDWKMXLNWHPCMA-SOHYNPQVSA-N CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +FSXMRWZZBKLBLJ-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccccc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +UFMQBZMXMOPTKF-MEBBXXQBSA-N CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1N chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +UVQHUSOZEFWVIY-UHFFFAOYSA-N Cl.NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +CRDOISUXUSUFLL-BDJLRTHQSA-N CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1N chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +RMJQVVPUGMVHGH-REHAKMGWSA-N Cl.Fc1ccc(C(Cn2ccnc2)O/N=C/c2c(F)cccc2F)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HTNSNIZPKJOGIG-JREJEKMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@@H](N(C)C)[C@H](C)[C@@H](O)[C@@]1(O)CO chembl_34 5.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JPQPWCGQXFYELU-RDBSUJKOSA-N COc1cccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)c1 chembl_34 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +VONPFCWZOZLFSZ-UHFFFAOYSA-N O=Cc1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XVFBBSHCSLMUIL-DPHCWJRMSA-N CCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 5.5 [] [] [] acid-fast +IWTIVDBIHPBYNF-FJFIJYNLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@@H](N(C)C)[C@H](C)[C@@H](O)[C@@]12CO2 chembl_34 7.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ABBHTBYIHZTISS-GRWWMUSUSA-N Cl.Clc1ccc(/C(Cn2ccnc2)=N\Nc2c(Cl)cccc2Cl)s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FGVSXBGUUNIGBS-AUMQPSBHSA-N CCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +PNGUZRATONWXEX-CSTPOKQTSA-N CO[C@H]1[C@@H](OC(=O)CC(c2ccccc2)c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NKAJJQQELXJQCL-NGVMOMSOSA-N C=C[C@]1(C)C=C2C(O)[C@]3(O)OC[C@@]4(CCCC(C)(C)[C@@]43O)[C@@]2(O)[C@H](O)C1 chembl_34 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +HSTDGKYYANYYFG-UHFFFAOYSA-N CN(CC#CC(C)(C)C)Cc1cccc2ccccc12 chembl_34 5.0 fungi +AIGTYOKZAMKQLW-UHFFFAOYSA-N CCN(Cc1cccc2ccccc12)C(=O)OCCC#CC(C)(C)C chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PFXDGXLZRNKZKL-VIFPVBQESA-N N[C@H]1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +AFTCYPVBBWQPIP-OJEBHDCCSA-N OC[C@H]1OC(n2ncc3c(SCC#Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O chembl_34 8.0 fungi +YEBFBMVIHPZFLE-HZMBPMFUSA-N C[C@@H]1SCCO[C@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +UBAVPZHTOKSKIE-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C(=O)CO)C3)C(=O)O1 chembl_34 5.0 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XVUIVPGHXKCZDE-UHFFFAOYSA-N CCCCCNCc1cccc(C#N)c1.Cl chembl_34 4.0 acid-fast +GYDJUPLWKAVXAA-WHFBIAKZSA-N NC(=O)CC[C@H](N)C(=O)N[C@@H](CCl)C(=O)O chembl_34 6.5 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KNQXSHPUOUEDFR-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(S(C)(=O)=O)CC3)C(=O)O1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QQXGLUFZFSSNBW-UHFFFAOYSA-N C=CCNC(=S)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2C)cc1 chembl_34 5.0 [] [] [] acid-fast +KCXLBVWBEBNYHD-ISRHILDLSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CCCCCCCCCCOc2ccc(-c3ccccc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 8.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +RWVNSCZLSVQGSF-VPZRYMNWSA-N CCCCCCCCCC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)Cc3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ABTWOYRHVQXIQF-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)C1 chembl_34 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VCLBQFLGMRNXBS-GTLXIOPASA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)Cc5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UPZXCWYGVSMFOY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N3CCCC3)c(F)c(N3CCCC3)c(F)c21 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KIKHXLDDKLVSNQ-WWLRPLJCSA-N C[C@H](N)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +CIQYBVWENMLNMB-UHFFFAOYSA-N CCNCc1cccc(C#N)c1.Cl chembl_34 4.0 acid-fast +XYTGSLQOMQVCEO-UHFFFAOYSA-N CNCc1cc(F)cc(F)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HXERLZWXXHEQTL-WHFBIAKZSA-N CC[C@H](N)C(=O)N[C@@H](CCl)C(=O)O chembl_34 6.5 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SOPDQFUFACZAKF-QHCPKHFHSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C(=O)NCCc2ccccc2)C3)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JXLGRUFBNDLYGV-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)c2ccccc2)CC3)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NZNUXWWCQCTZIK-YGRLFVJLSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@@H](C)N3C=O)C(=O)O1 chembl_34 6.0 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SHSXDSHVHZJBKH-YGRLFVJLSA-N C/C(S)=N/C[C@H]1CN(c2ccc3c(c2)C[C@@H](C)N3C=O)C(=O)O1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MVISCIJHIFZKCO-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4C(=O)N(C)C)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CLXGCDPUUTUJHF-SDXOWTDISA-N CCCCCCCCCCOc1cc2ccccc2cc1C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +YNANREQHLCIZON-XNVALCJYSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(C#Cc3ccc(-c4ccccc4)cc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 7.0 fungi +FQOCUOGVSNGCNO-KGWXBAKASA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(C#Cc3ccc(C#Cc4ccccc4)cc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 8.0 fungi +JHVAMHSQVVQIOT-MFAJLEFUSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 5.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MMPFYSRMKOTYDR-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCOC(C)=O)CCC2C chembl_34 6.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GZUAWMPYYADFFT-MDKABSCYSA-N COc1ccccc1/C=C/CSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 6.0 [] [] [] fungi +TYALDYNTIKMZEU-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C=O)C3)C(=O)O1 chembl_34 6.0 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HDMFLVKMZWDAQK-YGRLFVJLSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@@H](C)N3C(=O)CO)C(=O)O1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JWJVFTJGSBSFOJ-KSIYYSMHSA-N CCC(CC)COc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LRRDHKIOTZMOTN-UHFFFAOYSA-N Nc1ncc(Cc2ccc3ncccc3c2)c(N)n1 chembl_34 6.0 5.0 7.0 [] [] ['Alkaloids'] acid-fast +JUVQFWJXNJABGG-UHFFFAOYSA-N CCCCNCc1cccc(Br)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JOPWATABERKASH-BXKDBHETSA-N O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GSQOPOLURUSGSL-LDYMZIIASA-N COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 chembl_34 4.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CIHZSSCESOLBRQ-UHFFFAOYSA-N Cl.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KTGORLNRQAPPBA-OAHLLOKOSA-N CC1(C)SCCO[C@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +NHALSIQSXZDHOK-PCHOYQPOSA-N C[C@@H](O)[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-negative +GXAFZFIWZVOXML-YGRLFVJLSA-N C/C(S)=N/C[C@H]1CN(c2ccc3c(c2)C[C@@H](C)N3C(=O)CO)C(=O)O1 chembl_34 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZZNBAXUSGXUZTC-ABAIWWIYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CC[C@@H](C)N3C=O)C(=O)O1 chembl_34 6.0 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGCRVVXFHIGHGQ-HKKQEPQISA-N CCCCCCCCOCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ZNMXAMOTWVLDFQ-KDKRBBIQSA-N CCCCOCCOc1ccc(C#Cc2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 8.0 fungi +KMNFUKQTBSWHPR-BDFXPYPMSA-N CCCCCCCCCC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)Cc3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)N(C)C)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BJNLLBUOHPVGFT-YTYJJOEUSA-N CCCCCCCCCC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JYOGQPMOFRUWAW-UHFFFAOYSA-N CCNCc1cccc(Br)c1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +PZSOPPHANQGWKD-CGFVVYNPSA-N OC[C@H]1OC(n2ncc3c(SC/C=C/C=C/c4ccccc4)ncnc32)[C@H](O)[C@@H]1O chembl_34 8.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KNDJBBZTZYWOJB-JAXOOIEVSA-N CN[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C[C@H]1NC.Cl chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BYKFTGDYZYPUOQ-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CC1 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XPADFVWTEXXRHY-OEEZJHBASA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CCCCCOc2ccc(-c3ccccc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +RBDRGHHOCMZSHT-OISCXZEMSA-N CCCCc1ccc(COc2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QSUPKEHLABCIMG-UWVGGRQHSA-N O=C(O)c1c(=O)c2cc(F)c(N3C[C@H](O)[C@@H](O)C3)c3c2n2c(csc12)CO3 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +TVSXUFPJKRKKAS-UHFFFAOYSA-N CC(C)n1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCN(C)CC3)c(F)c21 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ITDXLXVEQCNFLY-UHFFFAOYSA-N CN1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)CC1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QTZCFTGBUZFEFR-UHFFFAOYSA-N CNCc1cccc(Cl)c1.Cl chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +SXKXBIIFCYGVBL-UHFFFAOYSA-N Cl.NCc1cc(F)cc(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DRSZUVVZEJSZRL-UHFFFAOYSA-N CCCNCc1cc(F)cc(Cl)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UPMISJVJOOERSV-UHFFFAOYSA-N CCNCc1cc(Cl)cc([N+](=O)[O-])c1.Cl chembl_34 4.0 acid-fast +DKBOFLQUNCDBFT-ACZMJKKPSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCl)C(=O)O chembl_34 7.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FCJIUVYDTMJUGZ-GBNZRNLASA-N CN[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)C[C@H]1NC.O=C(O)C(F)(F)F chembl_34 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LBKIHFGZCLLJKJ-NHYWBVRUSA-N C/C(S)=N/C[C@H]1CN(c2ccc3c(c2)CC[C@H](C)N3C=O)C(=O)O1 chembl_34 6.0 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OBTJCFJZODLADX-GWCFXTLKSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)OC[C@H](C)N3C=O)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MTCPSXYAZXGZDM-YWQUGCBYSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(OCCOCCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MWMXNNOWPONFOO-DJLJKXFUSA-N CCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FXUCTLDVEMETLH-UHFFFAOYSA-N O=C(O)c1c(=O)c2cc(F)c(N3CCNCC3)c3c2n2c(csc12)CO3 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +QVZBLFNKVMBZKQ-UFIFRZAQSA-N C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)C[C@H](C)N1.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BOCAIBKPLUGRGO-UHFFFAOYSA-N O=C(O)c1c(=O)c2cc(F)c(N3CCSCC3)c3c2n2c(csc12)CO3 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XKXHCNPAFAXVRZ-UHFFFAOYSA-N Cl.NCc1ccccc1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +VDTBRSBTORYVTN-UHFFFAOYSA-N CCNCc1cccc(F)c1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +BYAPREMKSSZRMH-UHFFFAOYSA-N CCCCNCc1cc(F)cc(F)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IXNNPVSVBDOEHK-UHFFFAOYSA-N CNCc1cc(Cl)cc([N+](=O)[O-])c1.Cl chembl_34 4.0 acid-fast +XJHZAGYNBMONMF-UHFFFAOYSA-N CCCNCc1cc(Cl)cc([N+](=O)[O-])c1.Cl chembl_34 4.0 acid-fast +POWLEXVOFRVAAG-UHFFFAOYSA-N CN(Cc1ccccc1Cl)c1cnc2nc(N)nc(N)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KATKDKLAQWWXES-IMJSIDKUSA-N C[C@H](N)C(=O)N[C@@H](CCl)C(=O)O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OVFWKKXRVDGJLR-FXQIFTODSA-N CSCC[C@H](N)C(=O)N[C@@H](CCl)C(=O)N[C@@H](CCl)C(=O)O chembl_34 7.5 5.5 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FXNJFBGXXJAMQB-PVSHWOEXSA-N Nc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CSC23)cs1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FOEYUNUPJQAQKM-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCN3)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AUGKRFFYNNLTPV-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C(=O)NC(C)C)C3)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SNLNYTWOBUASSA-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(C)=O)CC3)C(=O)O1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NFVHHAHIWXBDKQ-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4C#N)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +AHIGFPXDSOMYEH-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(Cc2ccccc2)C5)CC1.Cl chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RNVMATUCFVJPJZ-UIDZVMNPSA-N O=C1Cc2ccc(O)c(c2)Oc2cc(O)cc(c2)[C@@H]2NC(=O)[C@@H](Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)NC2CN4CCC2CC4)NC3=O)N1 chembl_34 7.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BQWSRNKFRAPUAH-UHFFFAOYSA-N Cl.N#Cc1cccc(CN)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +WKSHGAUIABDDPD-UHFFFAOYSA-N Cl.NCc1cc(Cl)cc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AAIQHCDMWFEZMN-UHFFFAOYSA-N CN(Cc1ccc(F)cc1)c1cnc2nc(N)nc(N)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SBADBIOXBPRPLQ-UHFFFAOYSA-N COc1ccc(CN(C)c2cnc3nc(N)nc(N)c3n2)c2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YHEQSNWXIDTHDR-QFIPXVFZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C(=O)OCc2ccccc2)C3)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PNIDNYHVEDLMSB-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c(C)ccnc12 chembl_34 6.0 6.0 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +QNRXMCFIXIEFNQ-UHFFFAOYSA-N CCCCCNCc1cccc(F)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XBITWWWARBSGDB-CZUORRHYSA-N COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1 chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SEPJIEDCOFUDTO-FXQIFTODSA-N CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCl)C(=O)O chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VFVOOLWBPFEFKL-IMJSIDKUSA-N N[C@@H](CCl)C(=O)N[C@@H](CCl)C(=O)O chembl_34 6.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WKJGTOYAEQDNIA-IOOZKYRYSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1.O chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IWRKLWZVWYVPDD-QNBGGDODSA-N Cl.N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C[C@H]1N chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XWJJZUJMLIGTQK-CPWOKZHWSA-N C[C@@H](O)[C@H]1O[C@@H](Oc2ccc(/C=C(\Br)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O chembl_34 6.0 [] [] [] gram-negative +RRAWVVRBUWXVOQ-KRWDZBQOSA-N CCOC(=O)c1cnoc1C1=CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LXNXKRQGXKZSRM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCN(C)CC3)c(F)c21 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +FQJITSGSJIKLAB-UHFFFAOYSA-N CCCNCc1ccccc1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids', 'Phenylethylamines'] ['Tyrosine alkaloids', 'Pseudoalkaloids'] ['Alkaloids'] acid-fast +PYFDZOCGFHIRST-UHFFFAOYSA-N Cl.NCc1cccc(I)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GQSWHPWLHMTTKG-UHFFFAOYSA-N CCCNCc1cccc(C#N)c1.Cl chembl_34 4.0 acid-fast +XPHYJRLFXXDESI-UHFFFAOYSA-N CNCc1cc(F)cc(Cl)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RKPYPVYWRWYHKC-IUODEOHRSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1 chembl_34 5.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YSDBZPOZOMCMEK-CZUORRHYSA-N C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1 chembl_34 6.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CIHZSSCESOLBRQ-PPHPATTJSA-N Cl.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ICVCQTPFHIHJFU-OAHLLOKOSA-N CC1(C)[C@@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +YMTSJBSQRKJYTN-UHFFFAOYSA-N CCN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCN(C)CC5)c1c4n23 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RASTWYUNHBRSER-KSIYYSMHSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(OCC4CCCC4)cc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VXRWZCVZUDAILQ-UZOQBXQLSA-N COc1ccc(C#Cc2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 8.0 fungi +AEVPVLVQOALREA-UHFFFAOYSA-N Cc1ccnc2ccc(Cc3cnc(N)nc3N)c(N)c12 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +USYUDJQGQMEUSB-TWDKGCGZSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)Cc5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SXNBIORCHYGJQT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCSCC3)c(F)c21 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RTANEIHCHYBEKK-UHFFFAOYSA-N CNCc1cccc(Br)c1.Cl chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +FJTBNCRQEZICPX-SJWKOTKWSA-N OC[C@H]1OC(n2ncc3c(SC/C=C/c4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OSZFSTZYUCWSGP-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)Oc2ccccc2)CC3)C(=O)O1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +CAKZWQQKHLZXSE-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)NCCCC3)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BJFCWBGEGJFWJK-VKAWWMENSA-N CCCCCCCCCCCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HJXOTJSRBNRVMW-UHFFFAOYSA-N CCN1CC(CO)Cc2cc(Cc3cnc(N)nc3N)cc(OC)c21 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MOYRXWLXGXLDGF-HSCYMSKTSA-N COc1ccc(/C=C/CSc2ncnc3c2cnn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 chembl_34 6.0 [] [] [] fungi +MKBISPINUGGIDB-BYPYZUCNSA-N NCCC(=O)N[C@@H](CCl)C(=O)O chembl_34 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HRPHVEUXOJRNGM-BQBZGAKWSA-N CCCC[C@H](N)C(=O)N[C@@H](CCl)C(=O)O chembl_34 7.0 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HFGZFHCWKKQGIS-NOZJJQNGSA-N C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O chembl_34 5.5 [] [] ['Alkaloids'] fungi +HFGZFHCWKKQGIS-UHFFFAOYSA-N CC(C(O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +NYZQMZUQFCPZMA-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C=O)CC3)C(=O)O1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UUIPNSYGSJYSMT-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4conc4Cl)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VSLPFSLQYWOHBD-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)CCN1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VFMMMIYNLXXETQ-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C chembl_34 7.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RQJKVJLBVKCGSW-NEJMRDPOSA-N OC[C@H]1OC(n2ncc3c(SC/C=C/c4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O chembl_34 7.0 [] [] [] fungi +CBALIAQIPJOFPG-NEJMRDPOSA-N OC[C@H]1OC(n2ncc3c(SC/C=C/c4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] fungi +BBDLPYVTHWGTAQ-WDSKDSINSA-N O=C(O)[C@H](CCl)NC(=O)[C@@H]1CCCN1 chembl_34 5.5 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HKHSYFRVFBSWOT-WDSKDSINSA-N CCC[C@H](N)C(=O)N[C@@H](CCl)C(=O)O chembl_34 7.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XCWIQPFCOGCNIM-LYKKTTPLSA-N CO[C@@]1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)O)=C(Cl)CSC21 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BBQDZESESVFPFE-OJERSXHUSA-N N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N.O=C(O)C(F)(F)F chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SHSXDSHVHZJBKH-HZMBPMFUSA-N C/C(S)=N/C[C@H]1CN(c2ccc3c(c2)C[C@H](C)N3C=O)C(=O)O1 chembl_34 6.0 4.5 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HBBAXTANPXSXBF-UHFFFAOYSA-N C=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AWFLEFOURYFDLV-UHFFFAOYSA-N C=CCN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCN(C)CC5)c1c4n23.Cl chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZRNIVDVKZGKZEJ-XMHUMVPLSA-N CCCCCCCCCCOCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JIPCYUBINSDAJH-ZRPMURQJSA-N CCCCCCOc1cc2ccccc2cc1C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HYUVLEMKVWSDAT-UHFFFAOYSA-N O=C(O)c1c(=O)c2cc(F)c(N3CCCC3)c3c2n2c(csc12)CO3 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SLFMGGNTZHKCPU-UHFFFAOYSA-N CCCCNCc1cccc(I)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DWZNCELBWCIOAG-BXKDBHETSA-N O=C(Cc1ccsc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FNJJFFOGPLRPMU-BQBZGAKWSA-N CC(C)C[C@H](N)C(=O)N[C@@H](CCl)C(=O)O chembl_34 8.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HGDYZZHJDCFURN-INIZCTEOSA-N COC(=O)N1CCCc2cc(N3C[C@H](CNC(C)=O)OC3=O)ccc2C1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DTEBZZJVZMRGLM-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4C)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VPZWRGRBWNXIST-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4Cl)CC3)c(F)c2)C(=O)O1 chembl_34 4.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZGZNEIHSDIMDE-UHFFFAOYSA-N CN1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34, spark 6.0 7.5 [] [] ['Alkaloids'] gram-negative +KIKHXLDDKLVSNQ-WVZVXSGGSA-N C[C@H](N)C(=O)N[C@@H](C(=O)O)n1cc(F)c(=O)[nH]c1=O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UYOMPNHSVABKJU-UHFFFAOYSA-N CCCCNCc1ccccc1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +JQPFCYRGUUWGTR-UHFFFAOYSA-N CCCNCc1cc(Cl)cc(Cl)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LXSXICZXUPAIRC-UHFFFAOYSA-N CCCCNCc1cc(Cl)cc(Cl)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KVSLPODKTUUIHP-UHFFFAOYSA-N CCCNCc1cc(F)cc(F)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YDUVAZPGINDTDC-YZGWIEMISA-N COc1cc(/C=C/CSc2ncnc3c2cnn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1OC chembl_34 7.0 [] [] [] fungi +JHIOUFFNGKPBPS-OLVFQNBMSA-N C/C=C/CSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 8.0 [] [] [] fungi +JOPWATABERKASH-PKEIRNPWSA-N O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CSC12 chembl_34 7.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OCPJWTOBPNWJLW-ZLUOBGJFSA-N N[C@@H](CCl)C(=O)N[C@@H](CCl)C(=O)N[C@@H](CCl)C(=O)O chembl_34 6.5 5.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UQDMQSFTIWGSLS-OJERSXHUSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](NC)[C@H](NC)C3)c(F)c21.Cl chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +WPJAQIMAUKTWJT-CPWOKZHWSA-N C[C@@H](O)[C@H]1O[C@@H](Oc2ccc(/C=C(\Cl)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +LHSSIKRDMGXYQF-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C(=O)Nc2ccccc2)C3)C(=O)O1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZZNBAXUSGXUZTC-NHYWBVRUSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CC[C@H](C)N3C=O)C(=O)O1 chembl_34 5.0 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VOABTGRNIMDWHY-UHFFFAOYSA-N CC1CC(C)c2cc(Cc3cnc(N)nc3N)cc(Cl)c2N1 chembl_34 6.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VZDZIQCTRIYVLF-UHFFFAOYSA-N CN1CCCc2cc(Cc3cnc(N)nc3N)ccc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MKFXAYNIRIKKEH-UHFFFAOYSA-N COCCN1CCC(C)c2cc(Cc3cnc(N)nc3N)cc(OC)c21 chembl_34 6.0 4.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LOSPFDZMEJBGKE-UHFFFAOYSA-N CNCc1cccc(I)c1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +KDYDQGWOQKIQHR-UHFFFAOYSA-N CCCCNCc1cc(F)cc(Cl)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CZZSYEDJMNELMR-SJWKOTKWSA-N OC[C@H]1OC(n2ncc3c(SC/C=C/c4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] [] fungi +FUAXBWQLLNJDOG-NRIHNMLFSA-N OC[C@H]1OC(n2ncc3c(SC/C=C/c4ccc(OCc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O chembl_34 6.0 [] [] [] fungi +SGMLHYAZESCTCP-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C2CC2)C5)CC1 chembl_34 6.5 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RAOISAYCLQDOND-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21 chembl_34, spark 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GHASVSINZRGABV-UHFFFAOYSA-N O=c1[nH]cc(F)c(=O)[nH]1 chembl_34, coadd_03_01-02-2020, spark 6.0 6.5 5.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +OELFFGCQWJXFFH-UHFFFAOYSA-N Nc1nc(N)c2nc(Cc3cc4ccccc4c4ccccc34)cnc2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SFKVLPYGFDNYCG-YNODCEANSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CSC12 chembl_34 7.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NZNUXWWCQCTZIK-HZMBPMFUSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@H](C)N3C=O)C(=O)O1 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RSWVWMPEZHHGPB-UHFFFAOYSA-N CCCCCNCc1ccccc1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +ULAMIYCJNQANNP-UHFFFAOYSA-N CCCCNCc1cc(Cl)cc([N+](=O)[O-])c1.Cl chembl_34 4.0 acid-fast +FJSJHXSEWXJODS-UHFFFAOYSA-N CN(Cc1ccccc1)c1cnc2nc(N)nc(N)c2n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-negative +SAWHROYEUYQWDE-WHFBIAKZSA-N CN[C@@H](C)C(=O)N[C@@H](CCl)C(=O)O chembl_34 5.5 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RVQMJMAASQBJSP-KZUDCZAMSA-N CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(Cl)CSC21 chembl_34 4.0 ['Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QJVCGDVKAIUHJY-RVJUQWIESA-N C#CC/C(=C\c1ccc(O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 4.0 [] [] [] gram-negative +GISWEAJXRZGTHU-MFKMUULPSA-N C/C(S)=N/C[C@H]1CN(c2ccc3c(c2)OC[C@@H](C)N3C=O)C(=O)O1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VNMIJVYSIFZIQX-DJLJKXFUSA-N CCCCCCOc1ccc2cc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BOHPTHIOJQJOOA-UHFFFAOYSA-N CCCCCNCc1cc(F)cc(F)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QDWPCBQFTXMMFC-YUZLPWPTSA-N CO[C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)O)=C(Cl)CSC21 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LWZJRFRPZMCLPW-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C(C)=O)C3)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZLFWLLWXKCPGZ-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(c2ccccc2)C5)CC1.Cl chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MUQMRAZEDTXSMW-KORDEHDMSA-N CCCCCCCCCCOc1ccc2cc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FQACVWAVAVEPDU-UHFFFAOYSA-N CSc1c(F)cc2c(=O)c(C(=O)O)c3scc4n3c2c1OC4 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +IIECCSCETPMRDY-UHFFFAOYSA-N CN(C)c1c(F)cc2c(=O)c(C(=O)O)c3scc4n3c2c1OC4 chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GUQQUTBGXBXEEE-UHFFFAOYSA-N O=C(O)c1c(=O)c2cc(F)c(N3CCOCC3)c3c2n2c(csc12)CO3 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +AXNZFCMTBSSQSI-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2C chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QYQOZIAUDNAXTA-UHFFFAOYSA-N CCOC(=O)C1CNc2c(cc(Cc3cnc(N)nc3N)cc2OC)C1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SWFUEQPLVRLTCU-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2cccnc12 chembl_34 6.0 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YLHMPWSQNLYADV-UHFFFAOYSA-N CCCCNCc1cccc(F)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UEJQXHONBFUSAT-UHFFFAOYSA-N CNCc1cccc(C#N)c1.Cl chembl_34 4.0 acid-fast +UZNQEBMEOFJQFN-UHFFFAOYSA-N CCNCc1cc(Cl)cc(Cl)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VVYRUVCBWKEFNR-UHFFFAOYSA-N CN(Cc1cccc(C(F)(F)F)c1)c1cnc2nc(N)nc(N)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UJMUNDAAXAQBBN-LLPDGTJPSA-N O=P(O)(O)OC[C@H]1OC(n2ncc3c(SC/C=C/c4ccccc4)ncnc32)[C@H](O)[C@@H]1O chembl_34 8.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BJRREDMDTCGLLO-WVQRXBFSSA-N CC1CO[C@](Cn2cncn2)(c2ccc(F)cc2F)C(C)(C)S1(=O)=O chembl_34 5.5 [] [] ['Alkaloids'] fungi +DFOCRULDBLHTOL-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCNCC3)C(=O)O1 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +LOJCKQSQUOPFDO-XNVALCJYSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(C#Cc4ccccc4)cc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 7.0 fungi +JMAFVLNYQQMHTO-PWRRWSSPSA-N O=C1Cc2ccc(O)c(c2)Oc2cc(O)cc(c2)[C@@H]2NC(=O)[C@@H](Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)O)NC3=O)N1 chembl_34 7.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WJWIVRLHEIMOFX-UHFFFAOYSA-N Cl.NCc1cccc(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FVZFEEWKJGVEFP-UHFFFAOYSA-N Cl.NCc1cccc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XTITVJIBOBIRPK-UHFFFAOYSA-N CCCNCc1cccc(I)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SLYCOLVTYOTBMA-UHFFFAOYSA-N CCCCCNCc1cc(Cl)cc(Cl)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WINSSTDEKLBRFV-SJWKOTKWSA-N OC[C@H]1OC(n2ncc3c(SC/C=C/c4cccc(O)c4)ncnc32)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] [] fungi +QQRPJUDOQWETCC-GMSGAONNSA-N O=C(Cc1csc(Cl)n1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CZMUHORENWPRBQ-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IAQYZEMDIFEONC-KORDEHDMSA-N CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1 chembl_34 9.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HATNTCAHTMZKMV-UHFFFAOYSA-N Nc1ncc(Cc2ccc3c(c2)CCCN3)c(N)n1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +DMGSYGBIKYHPEJ-UHFFFAOYSA-N CC1CCNc2ccc(Cc3cnc(N)nc3N)cc21 chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +WHLMSTTWJMOYPJ-UHFFFAOYSA-N Cc1ccnc2ccc(Cc3cnc(N)nc3N)cc12 chembl_34 6.0 6.0 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +FUWVRFYXXHSBLO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N3CCOCC3)c(F)c(F)c(F)c21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZDCHWAQEQHIGIT-UHFFFAOYSA-N CCCNCc1cccc(Cl)c1.Cl chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +UVKFVXZKYVRPQQ-UHFFFAOYSA-N CCCCNCc1cccc(Cl)c1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +SWMFXYFCNKWUPO-UHFFFAOYSA-N CN(Cc1ccc2c(c1)Cc1ccccc1-2)c1cnc2nc(N)nc(N)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QELMAJBJHZGQCH-WDSKDSINSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCl)C(=O)O chembl_34 7.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OKYXNOPGSPOEQP-YGRLFVJLSA-N C[C@@H]1[C@@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +UDUUAYWYXAXYAN-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCN3C(=O)CO)C(=O)O1 chembl_34 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LBKIHFGZCLLJKJ-ABAIWWIYSA-N C/C(S)=N/C[C@H]1CN(c2ccc3c(c2)CC[C@@H](C)N3C=O)C(=O)O1 chembl_34 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QCCPUAQNILIEIW-MGHIHLSVSA-N CN(C)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)Cc2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BVTLYXPJXLFKHC-UHFFFAOYSA-N CCN1CCC(C)c2cc(Cc3cnc(N)nc3N)ccc21 chembl_34 6.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IUTSNRRXQPUZNH-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(COC(C)=O)C2 chembl_34 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KQQMBGTVDPCLIU-UHFFFAOYSA-N Cc1ccnc2c(N)cc(Cc3cnc(N)nc3N)cc12 chembl_34 6.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MRDXZDQDUZPTTJ-UHFFFAOYSA-N CNCc1cccc(F)c1.Cl chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +UGEQUCUBWNAUJS-UHFFFAOYSA-N Cl.NCc1cccc(Br)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HVNKYAIWUNGQDU-UHFFFAOYSA-N Cl.NCc1cc(Cl)ccc1Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ZQNNJRBAYGYPHC-FQKWXIQFSA-N OC[C@H]1OC(n2ncc3c(S)ncnc32)[C@H](O)[C@@H]1O chembl_34 7.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +DQSIULHPXHEHRH-NEJMRDPOSA-N OC[C@H]1OC(n2ncc3c(SC/C=C/c4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O chembl_34 6.0 [] [] [] fungi +LSNNJFPAIWHDGA-TZMCWYRMSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +STCSTCYFNDYMLS-VBIAOKEKSA-N C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 6.0 [] [] [] gram-negative +DCGGZAJWZGWNLM-PNHDTPJDSA-N CC/C(=C\c1ccc(O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 6.0 [] [] [] gram-negative +OZLANUJRAADURQ-LDQFVOCBSA-N CCCCCCCCCC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)N(C)C)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KWWHMCYZYKFBFS-UHFFFAOYSA-N O=C1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)CCN1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +ROFHCHDLNGIYAX-UHFFFAOYSA-N CCc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C chembl_34, coadd_03_01-02-2020 6.0 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DLZXLCHQWOZGSE-UHFFFAOYSA-N Cl.NCc1cccc([N+](=O)[O-])c1 chembl_34 4.0 acid-fast +PBYAYJHCOPZPDI-UHFFFAOYSA-N CNCc1cccc([N+](=O)[O-])c1.Cl chembl_34 4.0 acid-fast +YJBREZIZSQRIMN-UHFFFAOYSA-N CCNCc1cc(F)cc(Cl)c1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +JCKOETYVOVTWAQ-UHFFFAOYSA-N CN(Cc1ccc(Cl)c(Cl)c1)c1cnc2nc(N)nc(N)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IMQSJGHLJLGFAM-SROHRSRFSA-N COC(=O)CCCCCCCCOC(=O)/C=C/C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O chembl_34 5.0 [] [] [] gram-positive +RFGBIIVBGFVWGS-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCN3C=O)C(=O)O1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OBTJCFJZODLADX-MFKMUULPSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)OC[C@@H](C)N3C=O)C(=O)O1 chembl_34 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MXQGQZWHSBOIEP-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2SC5)CC1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +NYULCIYPLBKJOH-DBDJFOIVSA-N CCCCOCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +AEQAPJCADMGBFW-UHFFFAOYSA-N COCCOc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2 chembl_34 5.5 4.0 6.0 [] [] ['Alkaloids'] acid-fast +YMCOTVZJEIJWKV-UHFFFAOYSA-N CNCc1cc(Cl)cc(Cl)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DVCIKWDQPGWIFD-UHFFFAOYSA-N CCNCc1cc(F)cc(F)c1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +JXDXCRYUAAMGGP-PNFNOFIGSA-N C=CCSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 8.0 [] [] [] fungi +SPWJAZDFUBJHCD-QFIPXVFZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C(=O)Cc2ccccc2)C3)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DZECIFKNFWRGNB-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4conc4C#N)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +OBYIQJFRUJJICH-UHFFFAOYSA-N COc1c(F)cc2c(=O)c(C(=O)O)c3scc4n3c2c1OC4 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PXEPXKJNUDMGFE-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(CO)C2 chembl_34 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CBSOFSBFHDQRLV-UHFFFAOYSA-N CNCc1ccccc1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +KLCDOCZNSSLKRY-UHFFFAOYSA-N CCCCCCCNCc1cc(Cl)cc(Cl)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LRNOQSOTAKZZDT-IUODEOHRSA-N COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FSUMGGZJIFHHGH-BXKDBHETSA-N Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cs1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IGCXIDONKXRKRF-QFIPXVFZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)OCc2ccccc2)CC3)C(=O)O1 chembl_34 5.5 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SGLMPTKQSDVMTO-INIZCTEOSA-N COC(=O)N1CCc2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2CC1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MSDAGXHKIZRZEG-RNCFNFMXSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@@H](C)N3)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SEJYUJYUJHQCGK-MFAJLEFUSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(-c4ccc(OCCOC(C)(C)C)cc4)cc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +XKGDIGQXOJVZHI-ROWOSSSMSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(C#Cc4ccc(OCCOC(C)(C)C)cc4)cc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 8.0 fungi +RZTOICAGSRUUGC-UHFFFAOYSA-N CC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)C1 chembl_34 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FHSOIGQOOYZIRB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCCC3)c(F)c21 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +LECXBQXJWAYEFF-UHFFFAOYSA-N CCCNCc1cccc(F)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CLFVDOQPXQXDKK-UHFFFAOYSA-N CCNCc1cccc(Cl)c1.Cl chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +ULTMVUYOXUVYDI-UHFFFAOYSA-N CCCCNCc1cccc(C#N)c1.Cl chembl_34 4.0 acid-fast +BFIQTUDFWPIXFM-NDXYWBNTSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@H](N)C3)c(F)c21.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OKYXNOPGSPOEQP-HZMBPMFUSA-N C[C@H]1[C@@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +QFYQXLITQQIILP-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCNC3)C(=O)O1 chembl_34 4.5 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MSDAGXHKIZRZEG-ZANVPECISA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@H](C)N3)C(=O)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HDMFLVKMZWDAQK-HZMBPMFUSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@H](C)N3C(=O)CO)C(=O)O1 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PPWFHTQDHIUCDA-DBDJFOIVSA-N CCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UNCYCIPEUIKLKR-UHFFFAOYSA-N CCCCCNCc1cccc(Cl)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ONHUAJFHXKWHEF-HSCYMSKTSA-N Cc1ccc(/C=C/CSc2ncnc3c2cnn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 chembl_34 5.0 [] [] [] fungi +DZVLDTWYNFFHMT-TZMCWYRMSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12 chembl_34 6.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CIHZSSCESOLBRQ-HNCPQSOCSA-N Cl.N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CXZGZDAGDBEKAH-UWVGGRQHSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCl)C(=O)O chembl_34 6.5 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +TZZJIFVGTIXPCR-WDSKDSINSA-N CSCC[C@H](N)C(=O)N[C@@H](CCl)C(=O)O chembl_34 7.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JAGFUUJEWBNTDI-CTHHTMFSSA-N CN[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1NC.Cl chembl_34 6.0 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CPYFWXHEQJNKIP-QFIPXVFZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)Cc2ccccc2)CC3)C(=O)O1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +CZSMNIVKSGDPAC-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4C(N)=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HNLHNIYUIQRAJX-UHFFFAOYSA-N O=C(O)c1c(=O)c2cc(F)c(N3CCCCC3)c3c2n2c(csc12)CO3 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +NFCOQWNOYFPOAQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCOCC3)c(F)c21 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +IZJHXNMVMRCLAW-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCO)CCC2C chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +JPJZDOMKOVMUEI-UHFFFAOYSA-N COCCOc1cc(Cc2cnc(N)nc2N)cc2cccnc12 chembl_34 5.5 4.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RCTOVWPTGOZSPJ-UHFFFAOYSA-N CCNCc1ccccc1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +DEVBVZQZMYFVRL-BXUZGUMPSA-N O=C(COc1ccc(O)cc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SGWIRMONYCAJIS-BXKDBHETSA-N C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 chembl_34 6.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DEHKMTNRBSSGSW-ZLUOBGJFSA-N C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCl)C(=O)O chembl_34 7.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SOGGVBPIKBZBLN-VKHMYHEASA-N NCC(=O)N[C@@H](CCl)C(=O)O chembl_34 7.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IZDSFCWBXIEPJR-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC42CC2)CC1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +WIUGSXYVJMNAHQ-NDXYWBNTSA-N CN[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1NC.Cl chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +HFGZFHCWKKQGIS-ZANVPECISA-N C[C@@H]([C@@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +BRCLLEJIPUSHOV-DPBGWIHLSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CC(C)C3C(=O)CO)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QAFLCRPTOZYECX-VYMKBWQDSA-N CCCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QSZRMUWQRAFCAB-NSKCYJGQSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KUPCVEUDIMEMHK-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PTIBWBHLJWLPIM-UHFFFAOYSA-N CCNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)C1 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WVQZECLUJLNJSJ-UHFFFAOYSA-N O=C(O)c1c(=O)c2cc(F)c(N3CCC(O)C3)c3c2n2c(csc12)CO3 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +YNPLQSCXSPGFPU-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2OC5)CC1.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +SCMXVUVXPVNIHS-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c(C)cc(C)nc12 chembl_34 6.5 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CCUBNVSZBQUGLD-UHFFFAOYSA-N Cc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12 chembl_34 6.0 5.0 6.0 gram-positive +WQRZPBISLULULQ-UHFFFAOYSA-N Nc1nc(N)c2nc(N3CCC(c4ccccc4)CC3)cnc2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NUFHWZQNXCKBML-LLPDGTJPSA-N OC[C@H]1OC(n2ncc3c(SC/C=C/c4ccccc4)ncnc32)[C@H](O)[C@@H]1O chembl_34 7.0 [] [] [] fungi +YEBFBMVIHPZFLE-YGRLFVJLSA-N C[C@H]1SCCO[C@]1(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +POZOCGQLXNFZMU-DSBNAMCRSA-N COC(=O)CCCCCCCCOC(=O)/C=C/C[C@@H]1OC[C@H](NS(=O)(=O)CCCCl)[C@@H](O)[C@H]1O chembl_34 4.0 [] [] [] gram-positive +ZKZKCEAHVFVZDJ-MTUMARHDSA-N CCCCCCCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MSORRRNVDMMWKR-UHFFFAOYSA-N CCCNCc1cccc(Br)c1.Cl chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +GTBJBZYIZJJTRV-UHFFFAOYSA-N Cl.NCc1cc(F)cc(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WRVKLPRKUAMVFJ-VMKZXWPISA-N CC(=O)OC[C@H]1O[C@@H](n2ncc3c(SC/C=C/c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 6.0 [] [] [] fungi +XEGIOCXTNDWQRD-FXQIFTODSA-N CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCl)C(=O)O chembl_34 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MZMCQDIVTRNPCQ-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)C(=O)O1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +UPXJDACKZCWRFT-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2C(=O)C5)CC1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YXNHZMIRCYOFTK-UHFFFAOYSA-N CC(C)COc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc1C#N chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RGQDRTVUPDBAKW-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C#N)cccc12 chembl_34 6.0 fungi +PTLOIFXSUBVRLG-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(F)cc(F)cc12 chembl_34 7.0 fungi +DSELCPHPUDWNFV-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCOCC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] [] gram-positive +YPBATNHYBCGSSN-VWPFQQQWSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 5.25 5.25 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BPIZXCNRCFADOU-OZUCSUDUSA-N CCCC1COc2cc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)ccc21 chembl_34 5.0 [] [] [] gram-negative +XFYVXAFMZSVCGH-RKGSWTEASA-N C=CCOc1cc2ccc(C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2cc1O chembl_34 4.0 [] [] [] gram-negative +FBOIQKKEKYJGGI-UJYFFLPMSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 9.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MLWXMQMZSDIRSR-GODFGCBWSA-N CCC(=O)C1OC1CCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VJPWUSWSYQBWHU-WGSIWEPMSA-N CCCSC[C@H]1c2cccc(O)c2C(=O)C2C1[C@H](O)C1[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]1(O)C2O chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KBVQSQXMTYTXKG-UHFFFAOYSA-N COCCCCn1c(=O)cc(NCc2ccc(Cl)c(Cl)c2)[nH]c1=O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KZGHUSUHKCLMBC-UHFFFAOYSA-N CCOC1CN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JNISLSXAMCNFHI-DNVCBOLYSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(CC(=O)NO)cc3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.5 gram-negative +VPKFMPNCNAPJDQ-VFYRPSQSSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c(N)cccc43)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +IHCKUKSKEACINO-VLMZJYNESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ncccc43)CS[C@H]12)c1csc(N)n1 chembl_34 6.5 6.0 gram-positive +AKSIYNOQZYMJED-UHFFFAOYSA-N NCOCCC(N)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GCAKXAYWKKCSSE-UHFFFAOYSA-N CC(C)(C)c1nc(NC(=O)NCc2ccc(Cl)c(Cl)c2)sc1C#N chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DOQRBLOSPGLLCZ-YABQJVKDSA-N CS(=O)(=O)/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XIBQBISBYBARBJ-RKGSWTEASA-N C=CCOc1cc2c(cc1O)C=C(C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]1O)CC2 chembl_34 5.0 [] [] [] gram-negative +WXSHHEHYCGGLEZ-UHFFFAOYSA-N COCCCCn1c(=O)cc(Nc2ccc(C)c(Cl)c2)[nH]c1=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JJIUGDRWTHTIMU-UHFFFAOYSA-N COCCCCn1c(=O)cc(Nc2ccc(C)c(Br)c2)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KXCLITYOLGVYRW-SBGRAJFYSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(Cl)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +IIQLBOCBSFRHDP-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4occc43)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +UVZOITUFMCRKIH-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4sccc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.5 gram-negative +BDKMZMJLHWJYQG-WGHMCSAXSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cscc3C)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +BKPPFQGVQMXEGT-WHRDSVKCSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc(CCOC(C)=O)c3C)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +MUKRTKYIYRDYSN-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc4c3CCCC4)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +ZGZISYZFFVBEHG-GYAVZBJPSA-N CCCCCCCCCCCCCCNC[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.O=C(O)C(F)(F)F chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VACSDZYGQLXIBC-FPGZRAFJSA-N CC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](OP(=O)(O)OC[C@@H](OCCC(C)CCCCC(C)(C)CCC(C)CCC(C)CCCC(C)C)C(=O)O)O[C@@H](C(N)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@H]2CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C(N)=O)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O chembl_34 7.0 7.0 ['Aminoglycosides'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] gram-positive +RTKPITSFVVVAGQ-YZQQIFRVSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)/N=C(\S)[C@H](Cc2cn(OC)c3ccccc23)N=C1S chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +YWKJNRNSJKEFMK-PQFQYKRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCCC4)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.5 gram-negative +WKHQSMJYZQLWGP-QUJFDNLYSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc(C)c4ccccc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +LSMYFPAHPXZIJK-BHRIJJAESA-N C=CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccccn3)[C@H](C)[C@H]12 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UPPCQLNEBCIBLE-FVMWZWRASA-N C[C@H]1C(SCc2ccccn2)=C(C(=O)O)N2C(=O)[C@H](/C=C/CO)[C@@H]12 chembl_34 6.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KDBDBYRRGPLDOL-NSCUHMNNSA-N COC(=O)/C=C/C(=O)NC(N)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +BKQASPCZOUUIKV-UHFFFAOYSA-N C=C(C(=O)c1ccc(Cl)cc1Cl)c1ccccc1 chembl_34, spark 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SIVWRIUCOPXNRQ-RPKRYSFNSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MYELKTATSJNMFG-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccc(Cl)cc12 chembl_34 6.0 fungi +DKZBKKHAGYCGJG-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MPZAAPDZBVTLGJ-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(CC(=O)O)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.5 gram-negative +LBVLHISBHLBXGG-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(F)(Cn1ccnc1)c1ccccc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CPSNZUQTHDYEMW-UHFFFAOYSA-N N#Cc1sc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc1Cl chembl_34 6.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +URJVPMJXPKKSRT-UHFFFAOYSA-N CC(C)(C)c1nc(NC(=O)OCc2ccc(Cl)c(Cl)c2)sc1C#N chembl_34 6.0 [] [] [] gram-positive +ZNCAVKIBLSJIPL-UHFFFAOYSA-N CCNCC1CCC(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +YYVNUQRYNIBQLI-APSPKNJFSA-N CC/C=C1/COc2cc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)ccc21 chembl_34 4.0 [] [] [] gram-negative +CCDVRDJZGFEHAS-HGFVICLHSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DGRKYBGTQDSDHQ-PQFQYKRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(O)cccc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +JVQAKSTUKXUYLT-WHRDSVKCSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4sc(C)cc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 5.5 6.5 gram-negative +YDNJCMUVXNELPV-JXTASXFMSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4[nH]c(-c5cccs5)nc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +GTIKUXPEPVBJAJ-UHFFFAOYSA-N N#Cc1cnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 chembl_34 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ORSSHBGFXJXKLZ-PMLLUUAYSA-N C[S+]([O-])/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 chembl_34 5.0 6.0 gram-negative +JHKRJCXODDQCSE-GZIDQUEZSA-N O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/[S+]([O-])c3ccc([N+](=O)[O-])cc3)CS[C@H]12 chembl_34 5.0 4.0 gram-positive +RFXNFEOGLCADNR-QOZRZTDLSA-N C=C(CC)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HTGDXVFSLALAAZ-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Cl)csc12 chembl_34 7.0 fungi +YHXCEGHLWBJVNM-JNYGVKICSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 3.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +NXKOWQUWRFWFDS-RNCFNFMXSA-N C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@@H]1N chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +SHETVEQWXVBNGJ-UHFFFAOYSA-N CC(C)(C)c1nc(NC(=O)Nc2cccc(C#N)c2)sc1C#N chembl_34 5.0 gram-positive +DKBHDWKHHXSXLA-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Br)cccc12 chembl_34 6.0 fungi +WVSPELYHSIKJEF-UHFFFAOYSA-N C=Cc1cc(Nc2cc(=O)n(CCCCOC)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CLSCTJQWPYUANQ-SSKZIVTRSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4nc(C(C)(C)C)sc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +GKTKUYJTDBCFPL-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(Cl)(Cn1ccnc1)c1ccccc1 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +JBIWCJUYHHGXTC-AKNGSSGZSA-N C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 chembl_34, spark 6.0 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IYDJOUXWAAVCBT-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KMKOOKTVRCKYME-UHFFFAOYSA-N N#Cc1cnc(NC(=O)NCc2ccc(Cl)c(Cl)c2)s1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZMLFRAJSAWUTBS-JMUZYZKLSA-N CCC(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O)SC(C)=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CMGSYIRPKZAEFD-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +BTAWPXPHGUKAJW-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccsc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.5 gram-negative +WQKHTLYMGJLKGP-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DZWFUBNGOSUHDO-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2cc(F)ccc12 chembl_34 6.0 fungi +UCTZDDPPDFCWGO-VLMZJYNESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4nc(C)n(C)c4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +TVAAXVRTIIHRLA-CNVPUSNMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cccnc3)[C@H](C)[C@H]12 chembl_34 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YIZFAZMGJJONSY-UHFFFAOYSA-N CN(C)C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 6.0 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +WZOZEZRFJCJXNZ-ZBFHGGJFSA-N CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 chembl_34, coadd_03_01-02-2020, spark 6.0 5.0 6.0 ['Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XSEATCRLUQXUFA-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PCVXBUQRPHVDQK-SBGRAJFYSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(Cl)cc3)CS[C@H]12)c1csc(N)n1 chembl_34 7.0 7.0 gram-positive +YABNAZIRPOZKHI-ZUCSSJEPSA-N CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H]1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)[C@H](O)c1ccc(O)cn1 chembl_34 3.0 [] [] ['Amino acids and Peptides'] fungi +MPRFJSSNBYYJCT-WIPOLACYSA-N CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 3.0 [] [] [] fungi +UHQQPAYTZKQOKS-UHFFFAOYSA-N Cc1ccc(NC(=O)Nc2nc(C(C)(C)C)c(C#N)s2)cc1C chembl_34 6.0 6.0 gram-positive +YHUAYRYAJHEOFC-YZQQIFRVSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)/N=C(\S)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DXFCMJRPLAUJIY-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccc(F)cc12 chembl_34 6.0 fungi +UVKMJSSCRPUEFX-GIXWELNESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3C)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +WTKRKBWTJGHBQL-FKUTWSMPSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(C(N)=S)cc3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +FKUXNWFDAYQLJA-CDOVDWRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4cncnc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 gram-negative +GZXDDVDWWGTCIR-ARLAXHMGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4sc(N)cc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.5 gram-negative +ZNCAVKIBLSJIPL-JHJMLUEUSA-N CCNC[C@@H]1CCC(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +YYVNUQRYNIBQLI-SZVDBDIBSA-N CC/C=C1\COc2cc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)ccc21 chembl_34 4.0 [] [] [] gram-negative +FVYLZIIFIANMNG-FTXZBAAWSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(C)=O)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NWSVQMVAPKFALM-DGUXJJNKSA-N CCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FRMWLSDAQDAEBY-PTBXDCJLSA-N CCC(=O)C(O)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ZJELJDHRANUCCM-JTQLQIEISA-N CN[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +JNZRPEOFKRWBTM-UHFFFAOYSA-N COC(=O)c1cnn(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GFTADIOQPIOJIE-UXBLZVDNSA-N Cc1cc(CN(C)C/C=C/C#CC(C)(C)C)c2ccccc2c1 chembl_34 6.0 fungi +NXKOWQUWRFWFDS-ZANVPECISA-N C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@@H]1N chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +DTHROGKZOMNYTO-NXEZZACHSA-N C[C@@H]1C[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 6.5 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AYESWZOXRIYADI-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VLSDLKNDTNUHRS-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCCCC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QYDLVKYCSYSGQC-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCSCC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SUICSKLUDUYMQZ-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WHLYGGDQJREEDK-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCNCC3)c(=O)[nH]2)ccc1C.Cl.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KMGUIDNDNORQEN-DWVKKRMSSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4[nH]cnc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +XELDCAPRGGUHHA-KFFMUNNSSA-N CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H]1OC(n2cc(C=O)nc2O)[C@H](O)[C@@H]1O)[C@H](C)[C@H](O)c1ccc(O)cn1 chembl_34 4.0 [] [] [] fungi +DTHROGKZOMNYTO-ZJUUUORDSA-N C[C@@H]1C[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 6.0 6.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +OPYDQSHWGQPDJY-WVHBMSGHSA-N CCCc1coc2cc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)ccc12 chembl_34 4.0 [] [] [] gram-negative +UDSUEOPHLBSPKF-WCAYHLDQSA-N C=CCOc1cc2c(cc1O)C=C(C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]1O)CCC2 chembl_34 5.0 [] [] [] gram-negative +HLNCULXJFNWYKC-PKUMLTOPSA-N CCCCCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DRWRMSGOBQMKBI-UXBLZVDNSA-N Cc1ccc(CN(C)C/C=C/C#CC(C)(C)C)c2ccccc12 chembl_34 6.0 fungi +HIZXOBHUPWSQDK-UHFFFAOYSA-N COCCCCn1c(=O)cc(Nc2ccc(C)c(I)c2)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AYXHZRVSIUJLAE-VHDFTHOZSA-N C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(C=O)nc2O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PZGXVTAEJLFKLP-UHFFFAOYSA-N Cc1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O chembl_34 5.0 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +SDAZEMHFACAYPC-SCQCAKRTSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)=O)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VNUSMRUBPCACAS-PQFQYKRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(S(=O)(=O)O)cccc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.5 7.0 gram-negative +GNUGEJQARICXML-VSJAOYITSA-N CCC(C)Nc1nc2cc[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC)c5csc(N)n5)[C@H]4SC3)cc2s1 chembl_34 6.0 6.0 gram-positive +OFVFLJYYCOTCFY-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(Br)(Cn1ccnc1)c1ccccc1 chembl_34, spark 6.0 4.75 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +LHZQHQURBOUCTI-OAHLLOKOSA-N CN(C)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1(C)C chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +LHZQHQURBOUCTI-HNNXBMFYSA-N CN(C)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1(C)C chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +QOUNWXFYVVYSIU-UHFFFAOYSA-N COc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc1C#N chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +WYAXGERQLDRTFG-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(F)cccc12 chembl_34 7.0 fungi +UOLVKMAQLOBREM-PQFQYKRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ccc(O)cc43)CS[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 gram-negative +KGMBPOLMLXHCQU-VLMZJYNESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4cnccc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +SJZLQQICAJQKIC-ARLAXHMGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4sc(C(=O)O)cc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 5.5 6.0 gram-negative +AKUZUUGPWSTEGZ-FTXZBAAWSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCSC(C)=O)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +YLJIMTMXMYWMMG-YZQQIFRVSA-N CCC(=O)CCCCC[C@@H]1/N=C(\S)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)/N=C(\S)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +UZMWVSJVDLAQMF-SOFGYWHQSA-N Cc1cccc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc12 chembl_34 6.0 fungi +VUHRDTJYEFOBHG-UHFFFAOYSA-N CCOC(=O)CC1CN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BPUXJALBEQLHLR-ARLAXHMGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ncn(C)c4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +MZYZSZQULDGUQM-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1ccnc1)c1ccccc1 chembl_34, spark 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +NEKSSSDVZISHLK-SECBINFHSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N)C3)nc21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PZKYDYHAFZUPGQ-UHFFFAOYSA-N CC(C)(C)c1nc(NC(=O)Nc2ccc(F)c(F)c2)sc1C#N chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ASKKJWOHSPJAIQ-LVVQZSLKSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)C5C[C@H](N=C(N)N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(NC(=O)CN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WMMGXRCXFKMSGF-YZQQIFRVSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +TYUZJUKSRYTOJJ-WEVVVXLNSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cc(F)cc2ccccc12 chembl_34 7.0 fungi +TXMGJBXUACYHBP-PQFQYKRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4cc(O)ccc43)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 5.5 gram-positive +IKNKICAHJSDDKX-PQFQYKRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c(O)cccc43)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +DKOQGJHPHLTOJR-WHRDSVKCSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +XLIPAKTZBUVLLP-FVMWZWRASA-N C[C@H]1C(SCc2ccccn2)=C(C(=O)O)N2C(=O)[C@H](/C=C/CN=[N+]=[N-])[C@@H]12 chembl_34 7.5 4.5 gram-positive +NEKSSSDVZISHLK-VIFPVBQESA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)nc21 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +LUYIIJRYDDCNSD-UHFFFAOYSA-N CC(C)(C)c1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc1C#N chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +QONJHDFCZPOQPE-UHFFFAOYSA-N N#Cc1cnc(NC(=O)OCc2ccc(Cl)c(Cl)c2)s1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CBKKHWHMMUMTBE-ICAYRKRBSA-N CCCCCCCCCCCCNC[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.O=C(O)C(F)(F)F chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +RJSUYKKDDRLOMQ-RZGYTDIZSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)c2ccccc2)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HXCGMURDYSLIJQ-UHFFFAOYSA-N C=C(C)c1cc(Nc2cc(=O)n(CCCCOC)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AHULLILNNNDVIJ-UHFFFAOYSA-N Cc1ccc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)cc1I chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +COZKKNDVIURGHR-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN)c(=O)[nH]2)ccc1C.Cl chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DTHROGKZOMNYTO-VHSXEESVSA-N C[C@H]1C[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 7.0 6.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CWYZQRCZRZEXNH-MFOXVYJHSA-N C[C@H]1C(SCc2ccccn2)=C(C(=O)O)N2C(=O)[C@H](/C=C/CNc3ccccc3)[C@@H]12 chembl_34 7.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +APZSVJYVZHEMJV-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(Cc4ccccc4)CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SDDGGEOVOPPQJN-UENOFOJGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4scnc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +ZNRAYMGNBPKOKZ-GIXWELNESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc4c3CCC4)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +TUJXFWWIRCFHOS-WEVVVXLNSA-N CN(C/C=C/C#CC(C)(C)C)Cc1ccc(C#N)c2ccccc12 chembl_34 7.0 fungi +SIMWTRCFFSTNMG-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34, spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CLFBNOQFXGDSCZ-UHFFFAOYSA-N COCCCCn1c(=O)cc(Nc2ccc(C)c(CCl)c2)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PMTTVNSNTYBVTM-UHFFFAOYSA-N COCCCCn1c(=O)cc(Nc2ccc(C)c(CC#N)c2)[nH]c1=O chembl_34 5.0 gram-positive +ULZOZMIMLWZALP-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc(C)cc(C)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +LFWGVADCUVPOTG-VLMZJYNESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(c3)nc(C)n4C)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 8.0 gram-negative +BRJQBTCXIKJLAY-FBIMIBRVSA-N C[C@H]1C(SCc2cccnc2)=C(C(=O)O)N2C(=O)[C@H](CO)[C@@H]12 chembl_34 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CSOPQBAMSLNMTB-HGFVICLHSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)F)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VPEGAKBPHLFGCR-WEVVVXLNSA-N CN(C/C=C/C#CC(C)(C)C)Cc1ccc(F)c2ccccc12 chembl_34 6.0 fungi +TYJXTWPJSSTMPU-NQJJCJBVSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4cc[nH]c43)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +CVKSMIUAPQKPHN-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4occc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +MONVTLDMITVZBB-ARLAXHMGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4sc(C)nc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +CLAHFNJORCMCMO-ARLAXHMGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4nc(C)sc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +CACKKRDZXIEUIV-GIXWELNESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc(CCO)c3C)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +QKDHBVNJCZBTMR-LLVKDONJSA-N C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 chembl_34 6.5 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZJELJDHRANUCCM-SNVBAGLBSA-N CN[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +ZNCAVKIBLSJIPL-PXYINDEMSA-N CCNC[C@H]1CCC(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LHOKLULAHPMUPY-FBUQZLEZSA-N Cc1ccc([S+]([O-])/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)cc1 chembl_34 5.0 5.5 gram-negative +FWWXDXNVNZKQTG-FDFLSTMLSA-N CC(=O)NC1C(OC2C(CO)OC(OC3C(OP(=O)(O)OC[C@@H](OCCC(C)CCCCC(C)(C)CCC(C)CCC(C)CCCC(C)C)C(=O)O)OC(C(N)=O)C(C)(O)C3OC(N)=O)C(NC(C)=O)C2O)OC(C)C(O)C1O chembl_34 6.0 7.0 [] [] [] gram-negative +CIKGSDAIPKAKCA-WGSIWEPMSA-N CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)cccc4[C@H](CSCCCCl)C3[C@H](O)C12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DSFHPXHPZCDKOT-AJTBVOQUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ccoc43)CS[C@H]12)c1csc(N)n1 chembl_34 5.5 5.0 gram-positive +SJMQQINHNXICFU-ARLAXHMGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4oc(C)nc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +SXXAHBUGJBQCJO-FBIMIBRVSA-N C[C@H]1C(SCc2cccnc2)=C(C(=O)O)N2C(=O)[C@H](CN)[C@@H]12 chembl_34 6.0 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LLGGPTVXEZEKNW-UHFFFAOYSA-N N#Cc1csc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WEWIDDNWNNFPMK-UHFFFAOYSA-N N#Cc1cnc(NC(=O)Nc2ccc(F)c(F)c2)s1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RFMLIXPLGFMKFK-BXAMWTLASA-N CC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@H](NC(C)=O)[C@H](OC3[C@@H](OP(=O)(O)OC[C@@H](OCCC(C)CCCCC(C)(C)CCC(C)CCC(C)CCCC(C)C)C(=O)O)O[C@@H](C(N)=O)[C@@](C)(O)[C@@H]3OC(N)=O)O[C@H]2CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C(=O)NC3=C(O)CCC3=O)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O chembl_34 7.0 7.0 [] [] ['Carbohydrates', 'Fatty acids'] gram-positive +ZJRKLCDOMLGCGK-RLIWJXEZSA-N CCC(=O)C(F)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KFYHXPCEHZVDQU-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DUSOHVGDHONLKB-ZKDACBOMSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +KDOBFYGFEDKKEW-AJTBVOQUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ccsc43)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +GOFLCLSMOUCYBO-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4sccc43)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +BRRKAKGHFZKJAQ-QVJRADPESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccsc3)CS[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 gram-negative +FCOVKTGTVCKPDJ-UHFFFAOYSA-N CCOc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc1C#N chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PQJZDRMMUWANFJ-GQYGGDPXSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)C)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +SKRVWCFFGKVNMG-WEVVVXLNSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cc(C#N)cc2ccccc12 chembl_34 7.0 fungi +LVWGHNGTGZAWIJ-UHFFFAOYSA-N COCCCCn1c(=O)cc(Nc2ccc(C)c(C)c2)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PHHQNJICBLTWTH-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccccc4)CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] [] gram-positive +FTQNTEVKTRUBCK-PQFQYKRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccccc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +REXIWMRPZRIUED-PQFQYKRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ccccc43)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +YZNOTVVMOWLHKM-ARLAXHMGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4scc(C(=O)O)c4c3)CS[C@H]12)c1csc(N)n1 chembl_34 7.0 7.0 gram-positive +SLTOVWZBCWIZRL-GIXWELNESA-N C=Cc1sc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4csc(N)n4)[C@H]3SC2)c1C chembl_34 6.0 7.0 gram-negative +MGXBZOYKQLKVNR-GSHSFUKCSA-N CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H]1OC(n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H](O)COC(N)=O chembl_34 3.0 [] [] [] fungi +DVRVJYROVPROHA-UHFFFAOYSA-N N#Cc1sc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc1N1CCOCC1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HSLMOTNPSSTYJX-KYNBSPCLSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)O[C@H]12.[K+] chembl_34 6.0 6.0 gram-positive +SITNMELWFGCMIR-XWNAZLTASA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC=O)NC(=O)[C@H]2CCCCN2CC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +SDFWZJILUFRJOV-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Cl)cccc12 chembl_34 7.0 fungi +KEOHWMKHMJBTNN-SOFGYWHQSA-N Cc1ccc2cccc(CN(C)C/C=C/C#CC(C)(C)C)c2c1 chembl_34 6.0 fungi +RSPCRHAIZHYLDV-ZKDACBOMSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(S(=O)(=O)O)c3)CS[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 gram-negative +AITZBLMTUADTSW-CDOVDWRASA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4[nH]c(C)nc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +NXKOWQUWRFWFDS-NOZJJQNGSA-N C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@H]1N chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +SZGGDFVWRJOOGV-LFZZECACSA-N CCC(=O)C(=O)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +YSTNCJZFIFXIEF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCN(O)CC3)c(F)cc2c1=O chembl_34 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AQLSFCCGASXVAX-YAIAEPOLSA-N CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)cccc4[C@H](CSCCC(=O)O)C3CC12 chembl_34 5.5 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JCIBXIZNDNUOLS-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCOC)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AKJKFNPRZZWCGD-QUJFDNLYSA-N CCC(CC)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4csc(N)n4)[C@H]3SC2)cc1 chembl_34 5.5 5.0 gram-positive +KEDGZXSOLVQDGM-VLMZJYNESA-N CCc1nc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC)c5csc(N)n5)[C@H]4SC3)ccc2s1 chembl_34 6.0 7.0 gram-negative +CXKBUUHLZIYHJY-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3csc(CCOC=O)c3C)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +WWJFFVUVFNBJTN-VHDFTHOZSA-N C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +YFZNSPMAOIVQRP-YVKGXWRCSA-N NC(=O)OC[C@H](O)[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +DBIKKQWUEFMPCX-XTWMXOJASA-N CCCCCCCCCCNC[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +QGLRKZDQDCLYBE-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1O chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +ORAJGFMCJUIPMB-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UBVJNGBRGFXMFS-SAKAIADUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccoc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +PAEDOKMKRUFOLY-CNVPUSNMSA-N C[C@@H](N)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3cccnc3)[C@H](C)[C@H]12 chembl_34 5.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CAEYYLSOEAGNGX-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1Cl)C(Cn1ccnc1)c1ccccc1 chembl_34, spark 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +YIZFAZMGJJONSY-NSHDSACASA-N CN(C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 6.0 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +NXKOWQUWRFWFDS-TVQRCGJNSA-N C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@H]1N chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PQSHNLHSNRWFDA-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc([N+](=O)[O-])s1 chembl_34 6.0 5.0 gram-positive +GVPIJENPYWAFFO-SOFGYWHQSA-N Cc1ccc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc2c1 chembl_34 6.0 fungi +VHSOOOVDJZZZLS-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN=[N+]=[N-])c(=O)[nH]2)ccc1C chembl_34 6.0 gram-positive +IATHLVLOUBBAJT-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QYLBTOHXMWDGGK-ARLAXHMGSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(c3)ncn4C)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +HCJDDMYWDGWIPH-RGRZDWCSSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4[nH]c(-c5ccccc5)nc4c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +QKDHBVNJCZBTMR-NSHDSACASA-N C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 chembl_34 6.5 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LHZIKTKOIFHBSE-AAGIZONSSA-N CC1(C)O[C@H]2OC(COCC(O)CN3CCN(c4cccc(Cl)n4)CC3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SGVUXTYXHLGVEX-RNRLFLAJSA-N CCNc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +ILYKYTBROMLDHC-UHFFFAOYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc4c(c3)OCO4)C2SC1 chembl_34 6.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NZRARNCKKMMNHM-UHFFFAOYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccc4c(c3)OCO4)C2SC1 chembl_34 6.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GJQJMUAHMIWJTN-UHFFFAOYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccc4c(c3)CCO4)C2SC1 chembl_34 6.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AQHDYOOZORWDAT-IXIPUVRSSA-N O=C(Nc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids', 'Carbohydrates'] gram-positive +WXMCUCXMMVPOCG-TZMCWYRMSA-N Cc1c(N2C[C@@H](N)[C@H](F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LVRRABPNWUBMLO-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GHTFTPYRXZRRMO-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4cccc(N)c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SPZUIITXVSAZSL-RKCFAAOBSA-N C=CCNC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(C(=O)OCC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SCVKWHJHTQOGEZ-RITUOVHYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCc3ccccc3)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FEBHYOCHALKSCC-BVPIFGAUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@]2(O)O[C@@](C)(C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +XIURVHNZVLADCM-IUODEOHRSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 chembl_34, spark 6.25 5.0 ['Cephalosporins', 'Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZOHDUFPCDMXVQO-PZYONFNHSA-M C#CC[N+](C)(C)[C@@H]1C[C@@H](C)O[C@@H](O[C@@H]2C(C)C(O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@@H](C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@@H](C)C3=C(C)C[C@]2(C)O3)[C@@H]1O.[Br-] chembl_34 4.0 [] [] [] gram-positive +OLTAEWBIFKSPJW-APPDUMDISA-N Cc1c(N2CC[C@H]([C@@H](N)C(F)(F)F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +FGQBKRDUYIUKKW-ILDVOIEWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 2.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QLRYUAFKPAMUTH-RKCFAAOBSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(C(=O)OCC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +BDJXOVAHODDJOL-IFZRMHHFSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)NCCN4CCOCC4)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +IGDSHFNDUZWNHV-FWYCZPIQSA-N C[C@@H]1C[C@H](C)[C@@H](C)OC1O chembl_34 6.0 [] [] [] gram-positive +HIUCGTFRKMEWMM-BVAWAZDQSA-N CCCNCCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ICIIHDBLLYZDTH-LWIDHQEHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCN2CCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YIMWWHWSVDTOIN-IEOJAWRJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccccc3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RSTHLXNONVTYJS-NDXFOWBQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3cccc(Cl)c3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JVHADULTHFPGKL-FUKLBAQWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GVWFPVOPAZNSSL-UHFFFAOYSA-N O=C1C(=O)c2ccccc2C(O)=C1Sc1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ORVGLRAXIUNDTG-WQJWPGOFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IKLCELXNALXBEU-LGSVPQMISA-N C[C@@H]1C[C@H](C)[C@@H](C)O[C@@]1(O)COC(=O)Nc1ccc(Cl)cc1 chembl_34 7.0 [] [] ['Polyketides'] gram-positive +PJODYIQQFPXMEA-UHFFFAOYSA-N NC(=O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccccc3)nn2-c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DLSZKLUMBPWPLT-UHFFFAOYSA-N CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccc4c(c3)OCO4)C(=O)N2C1C(=O)O chembl_34 6.0 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YUZIJJUXEOWGHG-BXUZGUMPSA-N Cc1c(N2C[C@@H](CN)[C@H](C(F)(F)F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +RCHXDWXPWFUWAY-OXIWPEFWSA-N C[C@@H]1C[C@H](C)[C@@H](C)O[C@@]1(O)COC(=O)c1cccs1 chembl_34 8.0 [] [] ['Polyketides'] gram-positive +RJYPIIBXSRYYPP-UHFFFAOYSA-N O=C(O)CCCSC1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 4.5 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +KIWHOCVAPLABQJ-POGOCJABSA-N CCN(CC)c1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 [] [] ['Alkaloids'] fungi +UXQJDXAJUDFTOO-TZGCNFNXSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4c(c3)CCO4)C2SC1 chembl_34 6.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WXMCUCXMMVPOCG-JSGCOSHPSA-N Cc1c(N2C[C@H](N)[C@@H](F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +OBMRNVDWSAWQBS-UHFFFAOYSA-N Cc1c(N2CCC(N)(CF)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ODPXVNWGCWYWBD-UHFFFAOYSA-N CC(c1ccncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +MIAPMMQUFUDDBQ-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +QBFGEXPDFGMAGV-VJWLFTFWSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(/C(C)=N/OC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.5 [] [] [] gram-positive +URPLNKAYRLRCGE-UHFFFAOYSA-N COc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XVSBTNAEHIHQPD-CSGMNNSUSA-M CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC[C@@H](N)C(=O)[O-])[C@H](C)[C@@H](O)[C@]1(C)O.[K+] chembl_34 4.0 4.0 gram-positive +BEFRYHVAAGJUCX-UHFFFAOYSA-N O=C(O)CCCSC1=CC(=O)c2ccccc2C1=O chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +NTLCCVYGPOYMEB-JGECRLCUSA-N CC1(C)O[C@H]2OC(COCC(O)CNCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 chembl_34 4.5 [] [] [] fungi +OJRFCVKRBOKGRG-UHFFFAOYSA-N CC1(C)SC2C(NC(=O)C(N)c3ccc4c(c3)OCO4)C(=O)N2C1C(=O)O chembl_34 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VFIFNMAQGVZPFW-UHFFFAOYSA-N OC(Cc1ccccn1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZVQLILUCRUIFNH-UHFFFAOYSA-N CC(c1ccncn1)C(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +MQYYXMYJZFLBKW-UHFFFAOYSA-N O=CNc1cccnc1C(=O)Nc1nccs1 chembl_34, spark 4.0 3.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RPMKVXJCZHOOOP-RITUOVHYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCNc3ccccc3)C(=O)O[C@]12C chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZSSFQZRBYJMWMH-UHFFFAOYSA-N O=C1C=CC(=O)C(Sc2ccccc2C(=O)O)=C1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ICSUOAFHNJGBRG-UHFFFAOYSA-N O=C1C=CC(=O)c2c1c(O)c1sc3ccccc3c(=O)c1c2O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +GBWVLKRZDXEJQY-MIWNCJBDSA-N CC1(C)O[C@@H]2OC(COCC(O)CNCCCCCCCNCC(O)COCC3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1 chembl_34 4.0 [] [] [] fungi +NLRJKWUSYVPUQE-COVYSWOPSA-N CC1(C)O[C@@H]2OC(COCC(O)CNCCCCCCCCCCNCC(O)COCC3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1 chembl_34 4.5 [] [] ['Polyketides'] fungi +GIUNIUWXQXCEIG-RQEABVBVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)N(C)C[C@H](C)[C@@H](OC)[C@]1(C)OC chembl_34 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LEGZFIYQXZSDDS-RKCFAAOBSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)NCCO)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +DRTFEXPENUDDLJ-KDXUFGMBSA-N C[C@@H]1C[C@H](C)[C@@H](C)O[C@@]1(O)CO chembl_34 6.0 [] [] ['Polyketides'] gram-positive +XMYPLLOMLOIMLQ-UHFFFAOYSA-N CC1(N)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BEEDCOSSLZGVOB-NLUYKDRDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCNC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VSDMLEXSHGVFRR-UHFFFAOYSA-N O=C1C(Sc2cccc3ccccc23)=C(Sc2cccc3ccccc23)C(=O)c2ccccc21 chembl_34 4.0 [] [] [] gram-positive +KJDWLNUBYUXQOG-CSMNONAOSA-N CC1(C)O[C@H]2OC(COCC(O)CNCc3ccco3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 chembl_34 4.5 [] [] [] fungi +QLRSOMBXKGQFNT-IUUYLUPUSA-N OC[C@H]1OC(n2ncc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +NEDZJLDFACMGGZ-ZBJJUFLDSA-M C=CC[N+](C)(C)C1CC(C)OC(O[C@@H]2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@@H](C)C3O[C@@]2(C)C[C@H]3C)C1O.[Br-] chembl_34 4.0 gram-positive +BCEHBSKCWLPMDN-MGPLVRAMSA-N C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34, coadd_03_01-02-2020 6.0 6.75 [] [] ['Alkaloids'] fungi +JGEKVZLVQFCLBO-SSYAZSBWSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(N)=O)c(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZZAHTEYWLLAGIE-KMGSNMQYSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(/C(C)=N/OCC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.5 [] [] [] gram-positive +FJHKBXPXIQCCFE-UHFFFAOYSA-N NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1c1ccccc1 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FENAVLGXHANAMQ-IPSRDBAKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCNCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OIRDTQYFTABQOQ-KQYNXXCUSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +JCFOJPMXEBKNPQ-OMNQEHGGSA-N OC[C@H]1OC(n2ncc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +WNUHCOHODVWULK-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccc4c3OCO4)C2SC1 chembl_34 5.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YWNGHNYMFUOGEL-SFYCDEOASA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4c(c3)CCO4)C2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AUUKUAHPMHVZJL-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 8.0 7.25 [] [] ['Alkaloids'] gram-positive +MNAADADYSFQMKK-UHFFFAOYSA-N OC(Cc1ccncc1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZUIGQRKRMMZNCD-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ATHPXKFPBFQRPD-FWYGZVHJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UPJBSBKTMAQGDK-UABILYANSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(N)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AYWDOYKMNDHEOV-DGMLVCQYSA-N CC1(C)O[C@H]2OC(COCC(O)CN3CCCCC3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +AADYLSNYLTUYNV-NHYWBVRUSA-N Cc1c(N2C[C@H](CF)[C@@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BCEHBSKCWLPMDN-UHFFFAOYSA-N CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +JCNDEFXBVLETSX-OKJYPTKPSA-N C[C@@H]1C[C@H](C)[C@@H](C)O[C@@]12COC(=O)O2 chembl_34 6.0 [] [] ['Polyketides'] gram-positive +YGXRHUUAHDMSSQ-UHFFFAOYSA-N CCC(=O)Oc1cccnc1C(=O)Nc1nccs1 chembl_34, spark 4.0 3.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ILYYIJZMBPMDID-UHFFFAOYSA-N COc1ccc(-n2nc(C(=O)NCc3cccnc3)cc2C(=O)Nc2ccccc2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DUUWOAOVRDJMNY-UHFFFAOYSA-N NC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +MVJCIIIUEHQNSR-DNTQUFCESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC[C@@H](N)C(=O)OC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JYCGMFPSHHSMOI-BMFDUMNWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccnc4ccc(OC)cc34)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZGSFCRJZKWWNAI-XDPLNBPBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O[C@H]2CCCNC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FSELXDDMIGSPLC-UHFFFAOYSA-N O=C(O)CCSC1=CC(=O)c2ccccc2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +KIYXRABIMMTUIS-IUUYLUPUSA-N CC(C)=CCNc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +UFJBXODQIPZVKM-TZGCNFNXSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)[C@H](N)c4ccc5c(c4)CCO5)C3SC2)s1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YZIMZVLLYYLUDQ-UHFFFAOYSA-N CN(C)CC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YPFUVIHXKMBYGJ-SHRVDMJLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCn2ccnc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JXSYKMBNVXSIPL-FVDHSKPHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCN(C)C2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RBYVJILRJYXUHL-IUUYLUPUSA-N OC[C@H]1OC(n2ncc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] fungi +XBEOJPGPSHRUBG-SFYCDEOASA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4c(c3)OCO4)C2SC1 chembl_34 7.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +COYRKOYHQSMYGA-MPXNVAGNSA-N CC1(C)SC2C(NC(=O)[C@H](N)c3ccc4c(c3)CCO4)C(=O)N2C1C(=O)O chembl_34 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XJEMSZIQGWBTLF-UGGKCQTMSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(C(C)=O)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +SMDYWMMHOMGUEL-LDHOEMRISA-N CCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]12 chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VQOXZBDYSJBXMA-NQTDYLQESA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 4.0 4.5 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +XHJDIATYHUMLKT-WRSVWVKZSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)[C@H](N)c4ccc5c(c4)OCO5)C3SC2)s1 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CVVWWIGGJJALDG-LNCIQATJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 6.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VOUCKQBGUPXDEG-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRDWUORHHUWDGU-RKCFAAOBSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(C(=O)NOCC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +VIQMGGUIFLUSQD-NKSCKVGQSA-N CC1(C)O[C@H]2OC(COCC(O)CN3CCOCC3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 chembl_34 4.5 [] [] [] fungi +YWNGHNYMFUOGEL-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc4c(c3)CCO4)C2SC1 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SMRZSBGSDZHBEB-LUNYUNNKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)OC chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YSXVHWIEVUTODT-ITBLURSFSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(C(=O)NOC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +ORDUSEXJZHAYAW-UHFFFAOYSA-N O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FAKLUGTWBJINDJ-JFNKNXABSA-N CCCCCCCC/C=C/CCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 chembl_34 4.0 5.0 [] [] [] acid-fast +KFQUAMTWOJHPEJ-DAGMQNCNSA-N O=c1[nH]cnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +XXPVYCYQQNKXCY-FQKWXIQFSA-N NNc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +VBTSWKSDPOGNAS-UHFFFAOYSA-N NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CSC12)c1ccc2c(c1)CCO2 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XZOXHMAYQQWWMF-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc4c(c3)OCCO4)C2SC1 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ASUYLNCPZSQPND-BQBZGAKWSA-N C[C@H](N)C(=O)N[C@@H](CCCCC(=O)O)C(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YYBKXTFPTFYRNY-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)c(F)c2)C(=O)O1 chembl_34 4.0 gram-positive +YVDPRMNRANWEIK-RKCFAAOBSA-N C=CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(C(=O)OCC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CBHCBQYAJCYMFS-JFURGGKOSA-N OC[C@H]1OC(n2ncc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] fungi +FKLCYEYMGUEMLN-YHYNACOESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HREKAMFFOJKWEL-UHFFFAOYSA-N CC(c1ncncc1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +KXYUWJKYJZRLJI-PCEGQDSGSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)Nc4cccnc4)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +XQJYWMPFXBQHAT-RJZHUHIXSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(/C(C)=N/OCCN4CCOCC4)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +JKTZIFAAANGVDM-UHFFFAOYSA-N CCNCC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YZOOUGIZQBFQGH-ZMKDYGQUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCN(c3ccc(-c4ccc(C)cc4)cc3)C2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IGNQJEKSXCQBBT-JQVXJJFMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccnc4ccc(OC)cc34)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HMGJYDZRFKTJNT-KSMJQTSNSA-N CCCCCCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 chembl_34 5.0 5.0 [] [] [] fungi +AEUTYOVWOVBAKS-UWVGGRQHSA-N CC[C@@H](CO)NCCN[C@@H](CC)CO chembl_34, spark 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +JFVYXJKGJMUGRG-KJPZRSJGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JUQLUIFNNFIIKC-UHFFFAOYSA-N NC(CCCCC(=O)O)C(=O)O chembl_34 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +GDZLOKRPGYCGFA-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +QIBFOLUQWXIMLX-TZMCWYRMSA-N Cc1c(N2C[C@@H](N)[C@H](C(F)(F)F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RJHWRHNVONXMFF-UHFFFAOYSA-N CC(c1ccccn1)C(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +KMWLNMDUASJNDM-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HOTIBUNQPTZRRL-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4N)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WNROGDWJWBVZSQ-VJFLRXNZSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(/C(C)=N/OCOCCOC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +WAPRPWZOYLYCTM-UHFFFAOYSA-N C=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 chembl_34 4.0 3.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KCSANSBCGQUWQM-UHFFFAOYSA-N O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2c(Cl)ccc(O)c21 chembl_34 4.0 [] [] [] fungi +VBPVUXPPJUQORU-UHFFFAOYSA-N O=C1C(Sc2cccc3ccccc23)=C(Sc2cccc3ccccc23)C(=O)c2c(Cl)ccc(O)c21 chembl_34 4.0 [] [] ['Polyketides'] fungi +BCHWIDRHPBDXBA-POGOCJABSA-N CCCCNc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 6.0 [] [] ['Alkaloids'] fungi +ACSZVBSFLUWASC-QMCPWEQMSA-N CCCCCCNc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 6.0 [] [] ['Alkaloids'] fungi +PEMUVCPOKOKDKK-RNRLFLAJSA-N CN(C)c1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +ZDEXZXCMEPGRDN-YVEFUNNKSA-N C[C@@H](c1ccncc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +UBCZGDYTFKWOHM-RKCFAAOBSA-N C#CCNC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(C(=O)OCC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 4.5 [] [] [] gram-positive +FZHVOZIKDFKSJP-QXZSIRQMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCN(CCCc3ccccc3)C2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UPJBSBKTMAQGDK-SAKABTEHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(N)C(=O)O[C@]12C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SCCHLGBRABXQQY-JFURGGKOSA-N CCCCCCCCNc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 [] [] ['Alkaloids'] fungi +SMRWSRKPYDUHBY-RTURUPAASA-N CNc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 7.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +XHJDIATYHUMLKT-VNSJNIRKSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)[C@@H](N)c4ccc5c(c4)OCO5)C3SC2)s1 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CKWPQZKBTSEDSZ-CIUDSAMLSA-N C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCC(=O)O)C(=O)O chembl_34 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OHKOHKNZMOVXMV-IUCAKERBSA-N N[C@@H](CCCCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +CBIWMLQLTAZWIB-UHFFFAOYSA-N CC(n1cncn1)C(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +RQQNIMARCSRYNK-UHFFFAOYSA-N CC(c1ncnc(Cl)c1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +PWUVYKHCKJNFDT-IBGZPJMESA-N COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QLFZWJCGPBPJJC-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +VMBOYDAOWSOOLY-WRTLMSPFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2c(C)cc(C)cc2C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GDNYSNIFVPNICP-AFBGWXDXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCN2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VBQPGZKCLGMWGO-NKSCKVGQSA-N CC1(C)O[C@H]2OC(COCC(O)CN3CCCC3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +YONVZZNIHJZHNS-VNSJNIRKSA-N N[C@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CSC12)c1ccc2c(c1)OCO2 chembl_34 5.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FEXVARUUNMQVDD-FJMBDPLNSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(/C(C)=N/OCc4ccsc4)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +VXRZQBAOYNGBIC-PCJUXQHESA-N C[C@@H]1C[C@H](C)[C@@H](C)O[C@@]12COC(c1ccccc1)O2 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +BSMODYFHXWEJMI-ZMKTWECZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GBRPJOUTTSDFPP-MRPOZKLESA-N CC[C@H]1OC(=O)[C@H](C)[C@@]2(O)O[C@@](C)(C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AXBRSEZOSOILGE-RITUOVHYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccccc3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NEXGHZNDZNYBRI-NMKVRTCCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NXAAJKRBNAAXPR-KGAXDVCXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccccc3)C(=O)O[C@]12C chembl_34 5.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +NFBZWPSHSHDYFN-UHFFFAOYSA-N O=C(O)CCCSC1=CC(=O)c2c(Cl)ccc(O)c2C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +ZAIPMKNFIOOWCQ-UEKVPHQBSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 chembl_34, spark 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BQDLXFABVRRDFU-UHFFFAOYSA-N CC(c1ncnc(Cl)c1F)C(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +PIHRXWTUCJTORA-ZDGYEJSLSA-N CC1(C)O[C@@H]2OC(COCC(O)CNCCCNCC(O)COCC3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1 chembl_34 4.5 [] [] [] fungi +QTZGUTXYELHHCP-IUCAKERBSA-N O=C(O)CCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WXMCUCXMMVPOCG-GXTWGEPZSA-N Cc1c(N2C[C@@H](N)[C@@H](F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WZFPDRANLKKNLH-LNNXQNCSSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(C(N)=O)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 7.0 [] [] [] gram-positive +JJUCPSNNBMSMKG-UHFFFAOYSA-N O=C(NCc1cccnc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NWEUYWJKWUJMKG-UHFFFAOYSA-N NCC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZENGGZGUYQGRR-UHFFFAOYSA-N O=C(O)c1ccccc1SC1=CC(=O)c2c(Cl)ccc(O)c2C1=O chembl_34 4.5 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +NPEFREDMMVQEPL-RWPARATISA-N CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34, spark 5.75 5.5 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +ZKTGDIUAORHVIW-UIDYBLICSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](OC)[C@]1(C)OC chembl_34 2.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VHJRMIRGFOPNPS-HUDZFNPVSA-N CO/N=C(\C)c1c(O)oc2c(C)c(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)ccc2c1=O chembl_34 5.5 [] [] ['Polyketides'] gram-positive +RVSZHTDTIXDJFN-BVAWAZDQSA-N C#CCNCCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C chembl_34 5.5 5.0 [] [] [] gram-positive +FPPNZSSZRUTDAP-UWFZAAFLSA-N CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 6.0 4.5 4.0 3.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NUWKXSPWLLPBOA-UHFFFAOYSA-N CC(N)C(=O)NCCP(=O)(O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SVUFWYWAPLBBKL-ZZFKQVTGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VBKFWWCJLMRGEK-UHFFFAOYSA-N O=C(Nc1nccs1)c1ccccn1 chembl_34, spark 6.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AADYLSNYLTUYNV-IAQYHMDHSA-N Cc1c(N2C[C@@H](CF)[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZTUKULSKGNJIOJ-LOCCHRAXSA-N CC#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(C(=O)OCC)c(O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +XILNOVNKANSFJN-URVYPUTRSA-N CCCCCCCCCCN1CCCC(O/N=C2\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]2C)C1 chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QJJSKYOLZLRVSZ-PZYONFNHSA-M C=CC[N+](C)(C)[C@@H]1C[C@@H](C)O[C@@H](O[C@@H]2C(C)C(O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@@H](C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@@H](C)C3=C(C)C[C@]2(C)O3)[C@@H]1O.[Br-] chembl_34 4.0 gram-positive +JUHARHPSSWSECU-UHFFFAOYSA-N Cc1c(N2CCC(F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ADMIVCZHWAYXLT-UHFFFAOYSA-N O=C(Nc1cccnc1C(=O)Nc1nccs1)c1ccccc1F chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NTICZHDOVJTHBD-BJAXOJCGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DFFGOVVZFVRAKX-RITUOVHYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCOCc3ccccc3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AADYLSNYLTUYNV-XHDPSFHLSA-N Cc1c(N2C[C@H](CF)[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.5 8.0 [] [] ['Alkaloids'] gram-negative +QQQCJDLPQCOGMY-UHFFFAOYSA-N CC(c1cccnc1)C(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KKAMJOFZIARBPM-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4cccs4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTRSWNHTCFREMB-ITBLURSFSA-N CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)OCC)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HIZMNZIAFUNVNW-BBNRHVKASA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(C)=O)c(=O)oc3c2C)OC1(C)C chembl_34 6.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VECBIGCIDRVLHC-UHFFFAOYSA-N O=C(NCc1cccnc1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZDNHKHFWOOWCOI-WYSZMIFESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FXDRDWACMXBMSS-JWWOMQADSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3cccc(Cl)c3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FAUNEIAUQMJODU-PVABOBKVSA-N CC1(C)O[C@@H]2OC(COCC(O)CNCCCCCCCCCCCCNCC(O)COCC3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1 chembl_34 4.5 6.0 [] [] ['Polyketides'] acid-fast +YKWDYCQQGOSEOH-QMCPWEQMSA-N CCCCN(CC)c1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 [] [] ['Alkaloids'] fungi +CWBKFBZIFAHYGB-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IAIWFXZZYBGVRS-GWZYJADTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCN2CCOCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YVRIBYSKKVQWFC-HSTBSFADSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCNCCN2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QJCRGXGXVOGJSB-QXZSIRQMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCN(CCCC3CCCCC3)C2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KLSBSANPRDUJMB-XINXZKCDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCN(CCCc3ccc(O)cc3)C2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RMVAEUQFMIIYFL-SAKABTEHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +RMVAEUQFMIIYFL-UABILYANSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UHNXDCFIRUWHMZ-VBJKPFQRSA-N CCCCCCCCCCCCCCCCNCC(O)COCC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 chembl_34 5.0 5.0 [] [] [] fungi +IZTFLBNLOZPJJZ-WNVISLNMSA-N CC1(C)O[C@@H]2OC(COCC(O)CNCCCCCCCCCNCC(O)COCC3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1 chembl_34 4.5 [] [] ['Polyketides'] fungi +APIJQNGYGVYKQR-OPGSHWCFSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4c(c3)OCO4)C2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IPJKQKOZROQMQB-UHFFFAOYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccc4c3OCO4)C2SC1 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +APIJQNGYGVYKQR-FZWSLVFFSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3ccc4c(c3)OCO4)C2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XZOXHMAYQQWWMF-SFYCDEOASA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4c(c3)OCCO4)C2SC1 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VGATZHFMKLENRX-BQBZGAKWSA-N C[C@H](NC(=O)[C@@H](N)CCCCC(=O)O)C(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XCMDNOCWKZPLJM-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YQBKKPBYRCEKDS-INGGGZDUSA-N CCOC(=O)c1c(O)oc2c(C)c(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)ccc2c1=O chembl_34 6.5 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +MIHRRKGTTWUDIL-UHFFFAOYSA-N COc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WOQXJNGTAUWRIE-UHFFFAOYSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1c1ccccc1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +SQWWEBCQMXJYJC-IEOJAWRJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN(C)Cc3ccccc3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YRZIOOUBKJSECZ-UHFFFAOYSA-N O=C1C=C(Sc2ccccc2)C(=O)c2ccccc21 chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +YONVZZNIHJZHNS-WRSVWVKZSA-N N[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CSC12)c1ccc2c(c1)OCO2 chembl_34 6.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BSKZWVHOTVOSGT-GWZYJADTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCN2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JVARGDFDZZIJDY-JXEMHDFPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCNCCN(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JUXBXTDPLFNOCQ-NBQPNFJYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SBXRBFOMPHFVMJ-UHFFFAOYSA-N Cc1c(N2CCC(CN)(CF)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +OLTAEWBIFKSPJW-PIGZYNQJSA-N Cc1c(N2CC[C@@H]([C@@H](N)C(F)(F)F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KOGDYYOPPMSENS-POGOCJABSA-N OC[C@H]1OC(n2ncc3c(N4CCOCC4)ncnc32)[C@H](O)[C@@H]1O chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HTXAEGFXSUBFFR-PCEGQDSGSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)NOCC=C(C)C)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC chembl_34 7.0 [] [] [] gram-positive +CZHHLUDJWWROTN-NHIYQJMISA-N Cc1ccc(S(=O)(=O)OC[C@]2(O)O[C@H](C)[C@@H](C)C[C@H]2C)cc1 chembl_34 6.0 [] [] ['Polyketides'] gram-positive +ZDICPWAUUOQXIC-UHFFFAOYSA-N Cc1ccc(CNC(=O)c2cc(C(=O)Nc3ccccc3)n(-c3ccc(Cl)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YHXBIRFNPNCKHJ-VHFCWHLASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCN(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZGSFCRJZKWWNAI-AYJYFJOCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O[C@@H]2CCCNC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MLQWIIFJXULSFD-ZRFHKESRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccnc4c(OC)cccc34)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YVOWMLHEVBYWQA-LRAPOGBHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(NCCCc3ccnc4c(OC)cccc34)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZXLCEKMBIFPOSF-DJWKRKHSSA-N Nc1c(NC/C=C\COc2csc(CN3CCCCC3)c2)c(=O)c1=O chembl_34 4.0 [] [] [] gram-negative +VBEMMZUPQIDFGG-RNZQWECKSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3COCC[C@H]3[C@H]12.[K+] chembl_34 6.0 5.5 gram-positive +XAHWBWLBJYBVBA-WBOOZIABSA-N CC(=O)N(C1CC([C@H]2NC(=O)/C(=C/NC(=O)Nc3ccc(Cl)c(Cl)c3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C(NC(=O)C[C@@H](N)CCCN)CNC2=O)N=C(N)N1)[C@H](CS)C(=O)O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AGAYQICOWAMMBZ-PJRMKSLSSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)Nc3ccc(Cl)c(Cl)c3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LMDHNPDCEDOWKM-UFTMZEDQSA-M CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCC.[Cl-] chembl_34 5.0 6.0 fungi +ZTGZBGBHZNTTMR-VEIFNGETSA-M CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCBr.[Cl-] chembl_34 5.5 4.0 5.0 gram-positive +DQEWHGMNRZYSBS-VZYDHVRKSA-M CCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCBr.[Cl-] chembl_34 6.0 4.0 5.0 gram-positive +CRVRHVIBEJQPBH-DJWKRKHSSA-N N#CCCNc1c(NC/C=C\COc2csc(CN3CCCCC3)c2)c(=O)c1=O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +NLNOOPSEQPDRGK-WNBSUUBJSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(O)N=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UYXXPGBYDFXIEL-YYRDAMDZSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccc(C(C)=O)cc3)c(F)c2)C(=O)O1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AUDPHZXRKNUGBV-CEEWSLAOSA-N C[C@H](CCc1ncc[nH]1)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3 chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +YXHXQPOPVXJPPP-UFTMZEDQSA-M CCCCCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C.[Cl-] chembl_34 5.5 5.5 fungi +AMQPSGNCWLWGBC-WBTPITFISA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OC(=O)NCCOCCOCCOCCOC)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XQBKYMXPRPIJCT-YYRDAMDZSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cccc(C(C)=O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZUMXAGUYZOORQE-FQNPWXFGSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccco3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NXYHDYKGLBRBKZ-HZPIKELBSA-M CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCC.[Cl-] chembl_34 6.0 gram-positive +IZSRDZYTORJYJM-VZYDHVRKSA-M CCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCC.[Cl-] chembl_34 6.0 4.5 5.0 gram-positive +NPMLWOSNQKBYAO-VZYDHVRKSA-M CCCCCCCCCCCCCCCCOC(=O)C[C@@H](O)C[N+](C)(C)C.[Cl-] chembl_34 5.5 5.0 gram-positive +ILJQTXOXHFCQGW-NTVQUMIESA-N CN(C)Cc1cc(OC/C=C\C/N=c2\c(O)c(O)c2=N)cs1 chembl_34 4.0 [] [] [] gram-negative +VXMDLLVFEJWKAC-UHFFFAOYSA-N CC(C)C(=O)C(=O)NCCc1c[nH]c2ccccc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PAFJLNSBBUSCRM-HWBYNNHCSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(SCCN)NC(N)=N2)NC(=O)/C(=C/NC(=O)Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SRQWSTWTFNWKEP-BXEQXANASA-N C=C(Cl)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C(C)C chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +GMZBMFQCJVQTCE-VNQQZKMSSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2CN(CC=C(F)F)[C@H](C)CO2)[C@]13C(=O)O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XUALBZCTIBIZEV-XJBHOSEGSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccc(C#N)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +SDRBAJSJFYPLKM-ZMBIFBSDSA-M CC(C)CC(=O)O[C@H](CC(=O)OCCCCCCCCCCCBr)C[N+](C)(C)C.[Cl-] chembl_34 5.0 4.0 4.5 gram-positive +JELBJGJGWQYCCI-RBAKBWKASA-N CC(C)/N=c1\c(O)c(O)\c1=N/C/C=C\COc1csc(CN2CCCCC2)c1 chembl_34 5.0 [] [] [] gram-negative +MSQDAKLSCIFQKD-HGOIYWCMSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cncc(C#N)c3)c(F)c2)C(=O)O1 chembl_34 6.5 6.0 gram-positive +UKFWLERNCNEYNL-PDEJURLFSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccncc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PTVCLVRGKCDEJP-KOLCDFICSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(OS(=O)(=O)C(F)(F)F)NC[C@H]12 chembl_34 8.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QBOIIRNREWGIPD-HYSHBGFUSA-M CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C(C)CCCC.[Cl-] chembl_34 5.0 6.0 fungi +DLOPKPUSURZBNK-UACWCTJZSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OC(=O)NC)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZRPFEDTYTMOXEZ-IDHCMPMCSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5ccccc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.[Br-] chembl_34 8.0 4.5 gram-positive +SORXNHUWQSFGBC-NXCLJYBGSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c([n-]c6cccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 5.5 gram-negative +AHNWYSGKCGCZPI-MECIJHDASA-M COCCO[C@H]1CCC[C@@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@@H]21.[K+] chembl_34 5.0 4.0 gram-positive +MZRVDFSFXJDZJY-QDVNYFJTSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3CCCO[C@@H]3[C@H]12.[K+] chembl_34 7.0 6.0 gram-positive +RJXPFXWZEOMJHI-VCZIETFASA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)OCc3ccc(Cl)cc3F)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CZRSGZDEKBWSLH-UWACMNSGSA-N C=CCN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XTYZCQNXTBKPPQ-IBOIIBNYSA-N C=C(Br)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +FVZMCSCBLUNDNZ-JFSMMQPSSA-N CC(C)=CCN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KBPQVWUBVGLKRQ-UHFFFAOYSA-L C[N+]1(C)CC23C4=C5C6=C7C8C9=c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c4c4c2c2c%24c%25c(c%10c(c%11%15)c%10c%16c%19c(c%25%10)c%10c%20c%23c4c%24%10)C2C9C73C1)C1C%22=C2c3c(c6c(c-%13c3C(C%14%17)C23C[N+](C)(C)CC%21%183)C%128)C51.[I-].[I-] chembl_34 5.0 gram-positive +SXWRSZAKWMQABJ-DCKQQPRJSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C/c3cncc(C#N)c3)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 gram-positive +MRXJZTZCELFQFZ-XJBHOSEGSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cccc(C#N)c3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +XCUNAUJKPCOFMJ-UWHDLEFDSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(C(N)=O)c3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +HRYIXDJLBIYCLH-SMDZSXGUSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cnc(N)nc3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KVKKJQPHDLZEON-WZUQCRRTSA-N C[C@H](CCC(=N)N)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.O=S(=O)(O)C(F)(F)F chembl_34 6.5 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +OLEKIGPKYRJLEJ-UNTBIKODSA-M CCCCCCCCCCCOC(=O)C[C@@H](O)C[N+](C)(C)C.[Cl-] chembl_34 5.0 gram-positive +QGWJKCPXMQKGGF-ABJFEXSWSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c([n-]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 5.0 gram-negative +LGKFPNRULAFIGX-HXVIDEAFSA-N C/N=c1\c(O)c(O)\c1=N/C/C=C\COc1csc(CN2CCCCC2)c1 chembl_34 5.0 [] [] [] gram-negative +AHNWYSGKCGCZPI-DOAKIRQYSA-M COCCO[C@H]1CCC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@@H]21.[K+] chembl_34 7.0 6.0 gram-positive +PSAGIHKZXKVZPD-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCc1c[nH]c2ccc(C)cc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QNUKEOKSBHHJCB-KKXYLSEPSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(c3ccc(O)c(O)c3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XITXCMMSBQVXKA-KOLCDFICSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(O)NC[C@H]12 chembl_34 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FFLJEMWVYVKPDW-UMNFMQIXSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CXTZKTYKIOQMOU-OOWNWPBNSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OP(=O)(O)OCCCl)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LCCQSFSGRUQSHT-HSPICKGMSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OP(=O)(O)OCCCl)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OP(=O)(O)OCCCl)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +COMNSGAQDWYAAL-GDIUVELDSA-N COC(=O)c1ccc[n+](-c2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N3)O5)c1.[Br-] chembl_34 7.0 5.0 gram-positive +YVXFWAJRXNVOFW-LHTKLLHRSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c([n-]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 5.0 gram-negative +CRAHTJBQFJMKEW-CDHFREGXSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(c3ccc(O)c(O)c3)N=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IQTASBXKMOXRTG-OVNHYOIOSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(N[C@H](CS)C(=O)O)N=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VUYDGBYJVCCOCS-RUTHXFGOSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)OCc3ccc(Cl)c(Cl)c3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PWXAWORXQHKIOP-AGKQWFDYSA-N C=C(Cl)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RMPDBYQJTKYZNQ-KLAQBHDPSA-N C=C(Cl)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OCC12CCCC2 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KTLMSFICMOOCNV-RNWODDDBSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2CN(S(=O)(=O)C4CC4)[C@H](C)CO2)[C@]13C(=O)O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MXXHGLMGXJHZBT-YYRDAMDZSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(C(C)=O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RQQWSSAYQSPKFF-GIJPEOLDSA-N COc1ccc(C(C)C)cc1/C(Br)=C/c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NTNSZYDROXSLOP-GNAFDRTKSA-M CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC.[Cl-] chembl_34 6.0 4.5 6.0 fungi +JJTIAQXVOOQXAI-LHZVMPLSSA-N CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(/C)C(=O)N2)O4.[Br-] chembl_34 8.0 5.0 gram-positive +MZRVDFSFXJDZJY-MCRKXVHSSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3CCCO[C@H]3[C@H]12.[K+] chembl_34 6.0 5.5 gram-positive +VVYHGCVEHSNKQK-MXCMNVMRSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)OCc3ccc(Cl)cc3Cl)N=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RXJKYBQTPDFIPO-UHFFFAOYSA-L C[N+]1(C)CC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)C%18C2c4c6c8c%10c(c4-%17)C%16C%13C%114C[N+](C)(C)CC%104C=9C8C7C5=C6C23C1.[I-].[I-] chembl_34 6.0 gram-positive +HIZCYYJQUDBHFG-NBPJVQFTSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccccc3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LCZOVLCOFRZEAU-VEIFNGETSA-M CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C.[Cl-] chembl_34 5.0 4.0 5.0 fungi +KBSVPHNGFAUITI-DRNVQVTASA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)NCc3ccc(C4CCCCC4)cc3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HNDWAGVZLWTVBG-SPWQSOCSSA-N C=C(Cl)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)[C@H]1C chembl_34 5.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +BQMZFGWLNKMANA-VNQQZKMSSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2CN(CC=C(Cl)Cl)[C@H](C)CO2)[C@]13C(=O)O chembl_34 4.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RGBVILKERDKMLK-VNQQZKMSSA-N C=CC(=O)N1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C chembl_34 4.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KFHGFLJUIFKFRC-XJBHOSEGSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(CO)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DRXKREAGVKWQEI-IDLNSJDISA-O CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3c(C)oc[n+]3C)c(F)c2)C(=O)O1 chembl_34 4.5 4.0 gram-positive +JXJUWTWJEVAYFW-VZYDHVRKSA-M CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC.[Cl-] chembl_34 6.0 4.5 5.0 gram-positive +MFIGYKJPQOHBMW-KJTMJAPMSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OP([O-])OC)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4O)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O.[Na+] chembl_34 7.0 gram-positive +UKYGQKGXSMPWHI-DOAKIRQYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCC#N)CCC[C@@H]3[C@H]12.[K+] chembl_34 7.0 6.0 gram-positive +GXFAIFRPOKBQRV-BSAIWRDJSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(O)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YAIZXCKGQIVVKS-LNQIIBCASA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)Nc3ccc(Cl)c(Cl)c3)N=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LMFUICNDNKOVNV-IBOIIBNYSA-N C=C(Cl)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RAHGVFHWFOBLQW-ZRPUOXIQSA-N COc1ccncc1/C(Br)=C/c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F chembl_34 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XJLCVUPLYNUJNH-XJBHOSEGSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cccc(C=O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +JUCRKZFPGMSRHG-XJBHOSEGSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(C=O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OBFGIQXNDDQWEJ-UHFFFAOYSA-N Clc1nc(-c2ccco2)c2ncn(Cc3ccccc3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YURBJHJENKBXTC-RVFPIQPYSA-M CC[S+](CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C.[I-] chembl_34 4.0 fungi +JILIUDVNCCGBBL-YCYIQZLDSA-N COc1ccc(C2CC([C@H]3NC(=O)/C(=C/NC(=O)Nc4ccc(Cl)c(Cl)c4)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C(NC(=O)C[C@@H](N)CCCN)CNC3=O)N=C(N)N2)cc1OC chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GAQOVPLRMSUATJ-IJMVCFSESA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cccnc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LUXKDZSJXLKPGW-IJMVCFSESA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccnc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FGNFLHQMKURHMT-QKWQYVPCSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OC(=O)NCCCN4CCN(C)CC4)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 9.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IPUHVCJFJHSNFM-HGOIYWCMSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cncc(C#N)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +VUYJMFTWLCMJJG-XJBHOSEGSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(C#N)c3)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 gram-positive +MJZIYJKHESKTTD-RXNFCKPNSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C\F)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FNDDDNOJWPQCBZ-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 chembl_34, coadd_03_01-02-2020, spark 5.0 5.0 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WTIGAZWUATWAAS-UXSJQQPKSA-M CC(C)[S+](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[I-] chembl_34 7.0 fungi +AKXFTVJIADUJHS-IYKUOYNKSA-N CS(=O)(=O)C1(C(=O)O)C(=O)NC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N21 chembl_34 4.0 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JIOAFJVZKFMEIF-ZQNZBFDDSA-N C=C(Cl)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1CO chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DMBBAGZXIJYWIF-GZSLWQHSSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3nnn(C)n3)c(F)c2)C(=O)O1 chembl_34 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ABMKCJQMQXHKCT-NZXYOJQWSA-N CC(C)SCC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +ZJUVDMCHJTWIHO-PWSUYJOCSA-N CS(=O)(=O)OC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2CN1 chembl_34 7.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KQLDVCBINCZLPV-GMUIIQOCSA-M CCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C.[Cl-] chembl_34 4.0 gram-positive +IUJHTLDWOVWAQC-ZMBIFBSDSA-M CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C.[Cl-] chembl_34 5.5 4.5 5.0 gram-positive +VWMQAEAFYYKUER-ZKSDXLDVSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c([n-]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 5.5 gram-negative +OQNBLVTWKOOOKT-NOAOUHAHSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3nccs3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CIPQGGYPCPIDBB-IUODEOHRSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WIPSNAJNDCDJGL-HSPICKGMSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OC(=O)NCCCC)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SNIKVRIXRPXIAQ-RBZFSOPWSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3CCCC[C@@H]3[C@H]12.[K+] chembl_34 7.0 6.0 gram-positive +QRAQXRUWVDERAG-UHFFFAOYSA-N CCC(C)C(=O)C(=O)OCCc1c[nH]c2ccccc12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BEROQOMHHLYQSR-DRNVQVTASA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)NCc3cccc(C4CCCCC4)c3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QOKZRFRRBNNVJT-NVYVIIJKSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2CN(Cc4ccccc4Cl)[C@H](C)CO2)[C@]13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZRVUSLASTYWYHX-BDUNBXCCSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C/c3cccnc3)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AJAOJGXCXCRJBR-RHPVHBHBSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCF)CCC[C@@H]3[C@H]12.[K+] chembl_34 7.5 5.5 gram-positive +ICFDDEJRXZSWTA-KJFVXYAMSA-N CO[C@H]1CCC[C@H]2C1=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21 chembl_34 7.5 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KFYFEEBAAWFFIM-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCc1c[nH]c2ccc(OC)cc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CXSKXEBTUNNKKB-NOMVGKTESA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2CN(C/C=C\Cl)[C@H](C)CO2)[C@]13C(=O)O chembl_34 5.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PSJFBDNWLCZZHL-JKKAHQMFSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2CN(c4ccc(Cl)s4)[C@H](C)CO2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XNPXERCMEOBAJI-BESIOYJRSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccc(C(C)=O)s3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NQPVNYJNJNYBQW-GJFSDDNBSA-M CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC.[Cl-] chembl_34 6.0 6.0 fungi +PMGXQMMBQIOURV-GNAFDRTKSA-M CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C.[Cl-] chembl_34 6.0 4.0 6.0 fungi +QNEVUKOFWFBNLR-MGNGMBGNSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OC(=O)NCCOCCOCCOCCOCCOCCO)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FWTAGNYVUNIFSE-RDHQTGFHSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cncnc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ISBKHZNCKMNSDC-XKWTWVPISA-N C[C@H](CCc1nccn1C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3 chembl_34 5.5 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +SNIKVRIXRPXIAQ-KVVQFKJASA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3CCCC[C@H]3[C@H]12.[K+] chembl_34 6.0 6.0 gram-positive +PTBVJEYXGHVHHM-FOQQCYHJSA-N CC(C)(C)c1ccc(COC(=O)NC2CC([C@H]3NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C(NC(=O)C[C@@H](N)CCCN)CNC3=O)N=C(N)N2)cc1 chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XZNYRFIZDDZRCZ-HZPIKELBSA-M CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCC.[Cl-] chembl_34 5.0 5.0 fungi +PGJKUXUGDVRYGW-MUTCNYEQSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OC(=O)N(C)CCO)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GOLDZFCSKAHBGB-DJWKRKHSSA-N O=c1c(NC/C=C\COc2csc(CN3CCCCC3)c2)c(NCCF)c1=O chembl_34 6.0 [] [] [] gram-negative +DOGCYWMQCHQGHN-WJIWHGLWSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)OCc3cccc(I)c3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PRYFLUXCKLFWRY-JKWRVIBXSA-N C=C(C)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ACSRDSBBOIUTML-ARFNDINWSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)S(=O)(=O)c3ccccc3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RCDZKOHMOYNGTG-PKLMIRHRSA-M CC(C)CC(=O)O[C@H](CC(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)C.[Cl-] chembl_34 5.0 4.0 4.0 gram-positive +JBQBSKQUWKCHBI-DJWKRKHSSA-N O=c1c(NC/C=C\COc2csc(CN3CCCCC3)c2)c(NCC(F)(F)C(F)(F)C(F)(F)F)c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DZRZWCKWZSSNEQ-DJWKRKHSSA-N O=c1c(NC/C=C\COc2csc(CN3CCCCC3)c2)c(NCC(F)(F)C(F)(F)F)c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WXARDJTYBVAKJC-KKXAYSSZSA-N Cc1ccc(S(=O)(=O)NC2CC([C@H]3NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C(NC(=O)C[C@@H](N)CCCN)CNC3=O)N=C(N)N2)cc1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RQSADZBKEHQRGI-QNLUPZRXSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)OCc3ccccc3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MTGVMXPQKIAMSN-JKWRVIBXSA-N C=C(C#N)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C chembl_34 5.0 fungi +ZLOLABZMRYNZOD-RHPVHBHBSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@@H](OCCO)CCC[C@@H]3[C@H]12.[K+] chembl_34 7.0 6.0 gram-positive +WBURNSIEQDEWDA-XNMHDWOHSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2CN(C4C=CCCC4)[C@H](C)CO2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YOSBXHXDZPKKLJ-ZMBIFBSDSA-M CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C(C)C.[Cl-] chembl_34 5.5 4.5 5.0 gram-positive +UDISWYGVSNEPLG-VZYDHVRKSA-M CCCCCCCCCCC(=O)O[C@H](CC(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[N+](C)(C)C.[Cl-] chembl_34 5.0 5.0 fungi +UZWGIRHHQXIYOY-OOWNWPBNSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OP(=O)(O)OCCCl)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4O)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +COZNVJXHKJSZMX-XGVGLXEKSA-N CSC[C@@H](NC1CC([C@H]2NC(=O)/C(=C/NC(=O)Nc3ccc(Cl)c(Cl)c3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C(NC(=O)C[C@@H](N)CCCN)CNC2=O)N=C(N)N1)C(=O)O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ASTZFWRDKUITHY-WJIWHGLWSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)OCc3ccc(I)cc3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BZCSICDIRUXCTC-GALMKLFRSA-N C=C(Cl)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)O[C@@H]2CCC[C@H]21 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +QQAPSRYRMCUKHQ-JKWRVIBXSA-N CC(C)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +VIFXPQCHJIOAHG-UHFFFAOYSA-L CCCCCCC1C23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%15c%12c(c%20%16)c%21c%15c%23c5c(c68)c%15c%12%11)C2(C[N+]1(C)C)C%22C%19c1c-%18c2c5c(c13)C4C7C9=C5C1(C2C%17%14)C(CCCCCC)[N+](C)(C)CC%10%131.[I-].[I-] chembl_34 5.0 gram-positive +DBQHOROOVOCDLA-UHFFFAOYSA-N Clc1nc(-c2cccs2)c2ncn(Cc3ccccc3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PPBPYPKLTXKTSJ-KQZLGSTNSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)OCc3cccc(Cl)c3Cl)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VVWJRKJYJFHWCC-RTSSWOKHSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CC(NC(=O)NCc3ccc(Cl)c(Cl)c3)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MAZOHOPMGBVQKI-JVBNVIDGSA-N COC(=O)c1cccc(/C(Br)=C/c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MSUBRTZUCRVZEK-YYRDAMDZSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(NC(C)=O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +CBIVXXCZRPBJJK-UXBKDIAVSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5cccc(C(N)=O)c5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.[Br-] chembl_34 7.0 gram-positive +XFLAHLXOPCKZCU-UHFFFAOYSA-N CC(=O)C(=O)NCCc1c[nH]c2ccccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RAZKEQSYVIUMPT-UWHDLEFDSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(N)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JGSARLDLIJGVTE-MBNYWOFBSA-N CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 6.0 5.0 5.0 3.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FSHBQRSXQVDGMH-GJFSDDNBSA-M CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCC.[Cl-] chembl_34 6.0 5.0 6.0 fungi +CUIIMOCJKZOQAA-LPOJCNADSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2CN[C@H](C)CO2)[C@]13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OQHXNRBWXGEYEA-ZMBIFBSDSA-M C=CCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C.[Cl-] chembl_34 5.5 4.5 5.0 gram-positive +YSVYWVPJJXVIFM-GNAFDRTKSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-] chembl_34 5.0 gram-positive +FLUSTIGWYDQLJP-HVEAERHFSA-N COc1ccc(CN2C[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C5(C=O)CC3C=C(C(C)C)[C@@]45C(=O)O)OC[C@H]2C)cc1 chembl_34 5.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +WFKURKKCZLFBSF-ZMBIFBSDSA-M CCCCCC(CCCCC)OC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C.[Cl-] chembl_34 5.5 4.0 4.5 gram-positive +PAXWSTJBAJQRAA-GJFSDDNBSA-M CCCCCCCCCCC(=O)O[C@H](CC(=O)OCCOc1ccccc1)C[N+](C)(C)C.[Cl-] chembl_34 5.5 4.5 5.0 gram-positive +SUPGGGZMPWGWHB-VQIWEWKSSA-M CCCCCCCCCCCC(=O)O[C@H](CC(=O)OCCOc1ccccc1)C[N+](C)(C)C.[Cl-] chembl_34 5.5 4.0 5.0 gram-positive +UAAJCNIVGRJWID-UZEGRKKISA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OP([O-])OC)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OP([O-])OC)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O.[Na+].[Na+] chembl_34 7.0 gram-positive +QIINUWDUTOJEND-UHFFFAOYSA-N CCC(=O)C(=O)NCCc1c[nH]c2ccccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UOTAYQKJPDZBFO-UHFFFAOYSA-N CCC(C)C(=O)C(=O)NCCc1c[nH]c2cc(F)ccc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FOLRZVDNLGHIOC-UHFFFAOYSA-L C[N+]1(C)CC23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c%19c(c%18%14)c9c%13c%10c6c9c24)C2=C4c6c(c-%16c9c%10c6C(C5C7=C%10C5(C[N+](C)(C)CC8%115)C9C%15%12)C43C1)C%17C2%20.[I-].[I-] chembl_34 5.5 gram-positive +CYQAHGYKINKILD-UHFFFAOYSA-L CCCCC1C23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%15c%12c(c%20%16)c%21c%15c%23c5c(c68)c%15c%12%11)C2(C[N+]1(C)C)C%22C%19c1c-%18c2c5c(c13)C4C7C9=C5C1(C2C%17%14)C(CCCC)[N+](C)(C)CC%10%131.[I-].[I-] chembl_34 5.0 gram-positive +WKNPXXBSCRNMTK-VZYDHVRKSA-M CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCC(C)C.[Cl-] chembl_34 6.0 5.0 5.0 gram-positive +ZRIXVBGPPAMOEQ-KJTMJAPMSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)NC2c4nc(cs4)C(=O)NC(COC(=O)c4c5c6c(cccc6n4OP([O-])OC)COC(=O)C(OC4CC(C)(O)C(N(C)C)C(C)O4)C2OC5)c2nc-3cs2)n1)C(N)=O.[Na+] chembl_34 7.0 gram-positive +KCWFAUMFNISEBP-JVEOVHLGSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(-[n+]5ccc(C(C)(C)C)cc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C.[Br-] chembl_34 8.0 gram-positive +UNNYHGFSXOIDCD-XWSQLESMSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c([n-]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 5.0 gram-negative +VBEMMZUPQIDFGG-JKJIFJNKSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3COCC[C@@H]3[C@H]12.[K+] chembl_34 6.0 6.0 gram-positive +ZYZRHZJKLXQZIX-IBOIIBNYSA-N C=C(Cl)CON1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)OC[C@H]1C chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +QMHCYDBXRGETBS-VQIWEWKSSA-M CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC.[Cl-] chembl_34 5.5 5.0 gram-positive +GAQOVPLRMSUATJ-VQJIRCFZSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(/F)c3cccnc3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SKIXJFOVAMEJBA-WKXPIEGGSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccccc3C#N)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 gram-positive +NKKHHUFRWHZEJB-PKAKHTMNSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3csc(C#N)c3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +FDADSLWEGSQTSJ-VZYDHVRKSA-M CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C.[Cl-] chembl_34 6.0 4.0 5.0 gram-positive +LMUCJWBRRNQUEC-KFBQQHPJSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c([n-]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 4.0 gram-negative +FINKDULRVZHQGY-NVCHFWPLSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2CN(CC4CC4)[C@H](C)CO2)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HKZCTOCPXOONCK-UHFFFAOYSA-N O=c1nc2c(ncn2Cc2ccccc2)c(C#Cc2ccccc2)n1Cc1ccccc1 chembl_34 5.0 acid-fast +GPPRHXJRDNESSA-XXIQNXCHSA-M CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCC.[Cl-] chembl_34 4.5 4.5 fungi +WCBLYLSEIFDBFU-GOSISDBHSA-N COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@@H]2O chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +STEIQGOOGUGQQW-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2cccc(Cl)c2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +LAHZOVAJJVXNQA-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccc(O)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +IWDKFZSFEYIJLV-NWWUXDCXSA-N CN(C(=O)C[C@@H](N)CCCCN=C(N)N)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 7.0 ['Dipeptides', 'Simple amide alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HIVLPALHTHLFLF-GUORDYTPSA-N CN(C(=O)C[C@@H](N)CCCC#N)C1CN=C(NC(N)=O)NC1=O.Cl chembl_34 4.0 gram-positive +KDZANJULSATPQT-UHFFFAOYSA-N Oc1cc(NCCCNCc2ccc(Cl)cc2Cl)nc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YEBRQPZIOZJSRF-RDTXWAMCSA-N Oc1cc(NC[C@H]2CC[C@H]2NCc2ccc(Cl)c(Cl)c2)nc2ccccc12 chembl_34 5.0 [] [] [] gram-positive +LXFIHIBDZOLIKD-UHFFFAOYSA-N O=C(OCC1=CC=C(CO)SS1)C1CCCC1 chembl_34 5.5 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +SVXQEUWFDUWQPI-UHFFFAOYSA-N CN(C)c1cccc(OCC2=CC=C(CO)SS2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IUTPNKUONYHHJO-UHFFFAOYSA-N Nc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 chembl_34 6.0 [] [] [] fungi +SEYLHWRHNHTFGI-IRTDLJHBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZHQWRWWVCCKCRJ-BENRWUELSA-N NC1=CC(=O)C=C/C1=N/n1cccc1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PGLOMWWRBMRVAZ-UHFFFAOYSA-N Nc1nc(N)c2nc(Sc3cc(Cl)c(Cl)cc3Cl)cnc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JGFCVHSDXCZJCY-UHFFFAOYSA-N COc1ccc(Sc2cnc3nc(N)nc(N)c3n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XYUGJWFJJLJJJF-WALHMCSDSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccccc3)C[C@H]12.[K+] chembl_34 5.5 5.5 gram-positive +GIKKEVYGLMFXRF-YAGKOGONSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cccnc3)[C@H](C)[C@H]12.[K+] chembl_34 6.0 5.0 gram-positive +UHPCIDVYABYVTQ-ZZJQBLBHSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCNC(c5ccccc5)C4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WPEMZTRIWVWOTI-RYQUHRKNSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccccc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +RATIQJMMMZGLME-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc(F)c(F)c2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.5 [] [] ['Carbohydrates'] acid-fast +MMAGWELXAPFKOD-UHFFFAOYSA-N Oc1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)nc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VEJXKZICMGOWHA-UHFFFAOYSA-N Oc1cc(NCCCNC2CCCc3c(Cl)cc(Cl)cc32)nc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +IXCDTKIGLQITPV-PPNZECOXSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccccc4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 5.5 gram-positive +YXPYYUIYJNKEJQ-LVZCEWLASA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cccc[n+]4[O-])CC[C@H]23)cs1.[Na+] chembl_34 5.5 7.0 gram-negative +ZGRVTRUVWZUTBJ-UHFFFAOYSA-N O=C(OCC1=CC=C(CO)SS1)c1ccccc1O chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QCISXVWCTVLRPR-UHFFFAOYSA-N OCC1=CC=C(COc2cccc(O)c2)SS1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XLUZJQMKIOCZQK-AATRIKPKSA-N CCOC(=O)/C=C/C1=CC=C(CO)SS1 chembl_34 5.0 [] [] [] fungi +LILLTLNILPONLP-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccc(C(F)(F)F)cc3)cccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FCFUYRIXCSKRSN-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3cccc(Cl)c3)cccc2n1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SJYJKIPCFDAMLD-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccccc3Cl)cccc2n1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ABAPNRUCCZDZNU-ABZTWFESSA-N CCCNC(=O)CCC(C)C1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC1(CCC(C)CC1)OO5 chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +KOIBTUBCPWGUOH-BCVKADSPSA-N CC(C)CCC[C@@H](C)C1CCN[C@@]2(C)C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +ZQHDNOPMHPQULD-XPTBBACVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YQFLPLLFLYNXQG-NYHSCFHFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN)cc3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ULENHMNJZZZGJE-LWPRBVRPSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCNCC4c4ccccc4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LWRVVCUQYYMSMC-INLKFKTFSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCC[C@H]4CO)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GLOIXTDUORATHT-ZSTMEXGBSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2nccs2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +SBEFVKNXCCXRMJ-JPPWUZRISA-N CN(C(=O)C[C@@H](N)CCC/N=C(/N)S)C1CN=C(NC(N)=O)NC1=O.Cl chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +MBDFTCKTXLUZRF-UHFFFAOYSA-N CCOc1c(C)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +UKYVMQZDDICQMA-WRWORJQWSA-N O=C1OC[C@H]2c3c[nH]c4cccc(c34)S[C@@H]12 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KWTLOEKAUHNAKQ-RXMNJLRESA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(C(=O)OCc5ccccc5)cs4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +SPVYTDQEDWAEBW-MFRKLWFISA-M COC(=O)c1sc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)nc1C.[Na+] chembl_34 5.0 6.5 gram-negative +BKHLDHJTXJDKBC-YYYTWDFGSA-M CC(=O)c1sc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)nc1C.[Na+] chembl_34 5.0 6.5 gram-negative +NNRGNSPQQYQVOG-QTJJSROISA-M Nc1ccc2nc(SC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N/OCCF)c5csc(N)n5)[C@H]4CC3)sc2c1.[Na+] chembl_34 6.0 7.0 gram-negative +PQOXCYVYHYBLRB-GBYWIBLXSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5c(=O)[nH]c(=O)[nH]c5s4)CC[C@H]23)cs1.[Na+] chembl_34 5.0 6.5 gram-negative +KCWPPBDGSAMCQF-UHFFFAOYSA-N OCC1=CC=C(COc2cc(C(F)(F)F)ccc2Cl)SS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZZJSZGSWLKUGQF-UHFFFAOYSA-N OCC1=CC=C(CSc2nnnn2-c2ccc(O)cc2)SS1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CUKPPLWSFFQCKN-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(C#N)cn4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +WJOXWFIGPYNFQN-KGDKICKQSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cccnc3)C[C@H]12.[K+] chembl_34 5.5 5.0 gram-positive +UPDCHCAKGDBYFE-LWPRBVRPSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCNC(c5ccccc5)C4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CYGZSNBBBWDCLM-UHFFFAOYSA-N CCOc1ccc2c(=O)c(-c3ccc(OCC)c(OCC)c3)coc2c1 chembl_34 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +TUPFOYXHAYOHIB-BGAHOQCNSA-M CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+] chembl_34 6.0 5.0 gram-positive +JLSMZDBTKBCYIU-RYQUHRKNSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NC2CCCCCC2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] [] acid-fast +LWKPWLYTAKLOQW-XLDYSHMISA-N CCCCCCCCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 5.0 [] [] ['Alkaloids', 'Carbohydrates'] acid-fast +KFBHVUQOWCZOEX-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2cccs2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +LBQDRFPSYFAQIN-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 acid-fast +LCQWKPWPNWSSBL-LGARMCAYSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2nc(C(C)(C)C)cs2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +NERNAQVTXQGMNL-CFQLUSIXSA-M CCOc1ccc2nc(SC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N/OCCF)c5csc(N)n5)[C@H]4CC3)sc2c1.[Na+] chembl_34 6.0 6.0 gram-positive +HLGFCXOURMMKAA-UHFFFAOYSA-N O=C(OCC1=CC=C(CO)SS1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QDPSFUSEHYJTMT-UHFFFAOYSA-N OCC1=CC=C(COc2ccccc2)SS1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UHTPRMJPEJTZFE-YLMJSOLMSA-N CNC(=O)CCC(C)C1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC1(CCC(C)CC1)OO5 chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +CBLJSWPQXMBSMC-UHFFFAOYSA-N COCc1cc(C(C)(C)CC(C)(C)C)cc2c1OCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCO2 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +PXOUYVQXHXXNOF-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(C)nn4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MSVMVAHRWPAVST-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cnnc(Cl)c4Cl)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OVLIDYJGGIGTLQ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccnc(Cl)n4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IQURDYALUUXKIJ-CZUORRHYSA-N Cc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)s1 chembl_34 9.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SGEDYKBVPZEYAN-ROSODZLYSA-N CCCCCCCCCCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 5.0 [] [] ['Alkaloids', 'Carbohydrates'] acid-fast +KTLDMFAHNVKWES-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccc(F)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +NKXQMNDWLQJRNC-VRZVCBARSA-N COc1ccccc1NC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +AEQYLFBWYJQSDJ-UHFFFAOYSA-N C=CCOc1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OVUDXTNLEILHLP-UHFFFAOYSA-N CCOc1c(C)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JVSYKHPVRAFMHB-UHFFFAOYSA-N CC(C)C(=O)OCC1=CC=C(COC(=O)C(C)C)SS1 chembl_34 5.0 [] [] [] fungi +LKGFORKQYBXVEF-UHFFFAOYSA-N O=CC1=CC=C(C=O)SS1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WZKVRXYIRJKFNW-UHFFFAOYSA-N CC(C)(C)c1ccc(Sc2c(N)ccc3nc(N)nc(N)c23)cc1 chembl_34 5.0 [] [] [] fungi +OTFQBRFHRQUHSM-UHFFFAOYSA-N CC(C)(C)CC(C)(C)c1cc(Cc2ccccc2)c2c(c1)OCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCO2 chembl_34 6.0 [] [] [] gram-positive +UDMOZTOFIYAIIV-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc(C#N)ccn4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +LSWLRKGXSVFLJY-ZWKBLDHJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DNIWCJBUTSJBTP-NUMJTTQSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NQLCXUMKJKJCJV-REEOSCTQSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCCC4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JCSIUGMWNQZFLV-POHJQOBCSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCSc4ncc[nH]4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RPJCNJZHRGFORF-ZRDIBKRKSA-N CCOC(=O)/C(=C1/SCCC(C)S1)n1ccnc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +MJNCCDJOTPPZRK-HMOXCYTFSA-N CN(C(=O)C[C@H](N)CCCN)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DFEBWYHASYPBQC-UHFFFAOYSA-N CNc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AFPDWMDEFWFAIL-UHFFFAOYSA-N CCOc1c(I)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +MXLWFCLAGAOYOG-WZBWZCRNSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5cnccc5s4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +ZJCAZAPJEZHFCV-UHFFFAOYSA-N COc1cc(C(=O)c2ccc(OC)c(OP(=O)(OCc3ccccc3)OCc3ccccc3)c2OP(=O)(OCc2ccccc2)OCc2ccccc2)cc(OC)c1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FXYWZSZQPOXFIV-HVJFXDQJSA-N CC(C)CCC[C@@H](C)C1CCN[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1CC3 chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +IBRXQHNKYYYTGQ-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccc(C)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +NEMATKSPKXWIKZ-UHFFFAOYSA-N CCOc1c(Br)cc(C#N)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 5.5 gram-positive +PFNJZXRHUMAXKS-UHFFFAOYSA-N CCOc1c(I)cc(C)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IKKWLNCVXLKIIU-UHFFFAOYSA-N CCC(=O)OCC1=CC=C(COC(=O)CC)SS1 chembl_34 5.0 [] [] [] fungi +ZHRBZLRVFMRXRM-UHFFFAOYSA-N O=C(OCC1=CC=C(CO)SS1)C1CC1 chembl_34 6.0 ['Iridoids monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +PKWBGUKZOSMOIJ-FCXRPNKRSA-N O/N=C/C1=CC=C(/C=N/O)SS1 chembl_34 7.0 [] [] [] fungi +CBGLAWXOMZABBE-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccc(OC4CCOCC4)cc3)cccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PGSPTCACZVPQJX-UHFFFAOYSA-N COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SFYMERLVGXDHSO-RAVTWPSQSA-N CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCC(C)CC2)OO4)[C@@H]2CCC(C(C)CCC(N)=O)[C@@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +QFEUKCUMHZEQPB-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cccc(F)n4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QYLGUXRTVGQUJV-XROQQFDASA-N COc1ccc(CCNC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)cc1OC chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +MUNYFYVFFYKFPN-PWSGBSQKSA-N CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@@H](N)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +NYVXDLPBFWHOGS-UHFFFAOYSA-N CC(=O)NCC1=CC=C(CO)SS1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WOPRRSHZEFGSJJ-UHFFFAOYSA-N CC(C)COc1ccc2nc(N)nc(N)c2c1Sc1ccc(C(C)(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XSVZLCKQXSSFFR-UHFFFAOYSA-N Cc1cc(C(C)(C)CC(C)(C)C)cc2c1OCCOCCOCc1cc(Br)cc(c1C(=O)O)COCCOCCO2 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +SSFGGUAHHMNCJX-UHFFFAOYSA-N Oc1ccc(Nn2cccc2)cc1O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +WHGZXJFSMUYJBQ-UHFFFAOYSA-N CC1=CC(=Nn2cccc2)C=C(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MMVHOWGPOVOOQN-FKRFDRBDSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2cccc(F)c2F)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +QAWOMQCDLFYQRB-JWPDXQNSSA-M CCOc1nn(C)c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)nc1=O.[Na+] chembl_34 5.0 6.0 gram-negative +IQRXGKJCZFXNRM-QLWYKLRTSA-M Cc1nc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)sc1C.[Na+] chembl_34 6.0 5.5 gram-positive +VTWGQHVERVUMKT-UHFFFAOYSA-N O=c1ccccn1CC1=CC=C(CO)SS1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MLXWQKSIRZGJRJ-UHFFFAOYSA-N CCN(CC)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IKPGVNCLAATMJQ-DSNDQDHHSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCN[C@@]2(C)C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C chembl_34 6.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] fungi +WCYHSMCBKDTYQP-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cnccn4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZAELQUXMZXEZTC-UHFFFAOYSA-N NC1CCN(c2nc3ncc(C(=O)O)c(O)c3cc2F)C1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +WDYWBILMWVFRQX-KWEZEEBHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +APYGFPHMFUEFLZ-XMABBMNZSA-N CCN1CCN(Cc2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WFTRMYFWYJNFDD-WVVLJNOJSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCOCC4)c(Cl)c(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WMPXYQURTNULAB-KHPPLWFESA-N CCN1/C(=C(\C#N)n2ccnc2)SCC1C chembl_34 4.5 fungi +LZTUVQPZVBJUHD-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NC2CCCCC2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +OZMXSUJUBUXVJD-NLQQCSGASA-N COc1ccccc1CCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +SSCXHHWHGJTZCS-ALFLYZSGSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccco2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +BIPPRDKHVXKAER-UHFFFAOYSA-N CCOc1c(Br)cc(C)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +GQAWHFHCJXEXAJ-KXBFYZLASA-N Oc1cc(NC[C@@H]2CCC[C@@H]2NCc2ccc(Cl)c(Cl)c2)nc2ccccc12 chembl_34 5.5 [] [] [] gram-positive +GQAWHFHCJXEXAJ-HNAYVOBHSA-N Oc1cc(NC[C@@H]2CCC[C@H]2NCc2ccc(Cl)c(Cl)c2)nc2ccccc12 chembl_34 4.0 [] [] [] gram-positive +MSNBSUSVNNRCIO-OTZGNDGVSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ncccn4)CC[C@H]23)cs1.[Na+] chembl_34 5.0 7.5 gram-negative +DFLMWGFPDXVEBV-STKAPIJPSA-M CCCCOC(=O)c1csc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)n1.[Na+] chembl_34 5.0 6.0 gram-negative +BYGGBULJHOPACR-UHFFFAOYSA-N CCCCCCCCCCCc1ccc2c(c1)OCCOCCOCc1cccc(c1C(=O)O)COCCOCCO2 chembl_34 6.0 [] [] [] gram-positive +HNVSJMAPVLMASN-UHFFFAOYSA-N Cc1cc(C(C)(C)CC(C)(C)C)cc2c1OCCOCCOCc1cccc(c1C(=O)O)COCCOCCO2 chembl_34 5.0 [] [] [] gram-positive +SFEZEWDFTZQVRO-XPFRZMGDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LUZWKHAAJVTDFB-UHFFFAOYSA-N O=Nc1ccc(Nn2cccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KKUUMRQCCFMEMU-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccccc2Cl)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +KGPFZUXLGLYHJX-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccccc2C)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +OZJXTOUYAOBMDK-ALFLYZSGSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2cccs2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +IDBCFOUYJOPJRY-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc(Cl)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +KHFSHSJFCAPEMW-RQTRDATOSA-N CN(C(=O)C[C@@H](N)CC(O)CCN)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +WLHQSAYHIOPMMJ-PDFNJNBDSA-N CC(C)CCCC(C)[C@H]1CC[C@H]2C3C(N)C=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +XRECTZIEBJDKEO-UHFFFAOYSA-N Nc1nc(=O)[nH]cc1F chembl_34, coadd_03_01-02-2020 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +JDOGIVYUYUAHCG-IHRHCISVSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nccnc4N)CC[C@H]23)cs1.[Na+] chembl_34 5.5 6.5 gram-negative +GPXLMGHLHQJAGZ-JTDSTZFVSA-N CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O chembl_34, spark 5.75 5.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BMRIOYXEWAKYAY-UHFFFAOYSA-N COc1cccc(Sc2cccc3nc(N)nc(N)c23)c1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LBZPMIJGOFFOJB-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc(NC(C)=O)c(Cl)nn4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QJGYNWGUWKGOPJ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nccc(C(F)(F)F)n4)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +GIKKEVYGLMFXRF-QZMKCOFHSA-M C[C@@H]1C(c2cccnc2)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]12.[K+] chembl_34 7.0 5.5 gram-positive +PDGNQJPLVBKZKZ-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccc(Cl)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +KQFMMVSRPOGDFS-QNFDJTDDSA-N CCCc1ccc(NC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)cc1 chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +LPNNEGJKODVZQO-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc(Br)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +MLMOIYINWZMPBY-UHFFFAOYSA-N CCc1cc(Br)cc2c1NCCC2NCCCNc1cc(O)c2ccccc2n1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CMACDBPSYMYMKZ-UHFFFAOYSA-N CCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 5.0 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +KLXHPOSJCJDORO-UHFFFAOYSA-N OCC1=CC=C(COc2cccnc2)SS1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CHTSKNJHCMCNKG-UHFFFAOYSA-N OCC1=CC=C(COc2ccc(-n3ccnc3)cc2)SS1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KNFXRNZTTBCHCU-UHFFFAOYSA-N CC(C)(C)CC(C)(C)c1ccc2c(c1)OCCOCCOCc1cccc(c1C(=O)O)COCCOCCO2 chembl_34 5.0 [] [] [] gram-positive +KTVWVGWMTMHWJY-FNFSTAADSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)C1CCN[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C chembl_34 6.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] fungi +WAQPXPPRAVOEPH-UHFFFAOYSA-N O=C(O)c1cnc2nc(N3CCCC3)c(F)cc2c1O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +APCVTHZXVNEPBD-UHFFFAOYSA-N O=C1C=CC(=Nn2cccc2)C=C1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AZSKVUZWLXPCBV-POHJQOBCSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN(C)C)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HXBOMVDWRMMAPY-UHFFFAOYSA-N N#CC(=C1SCCCS1)n1ccnc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +RJKPAINUDPXHCO-MDZDMXLPSA-N CC1CCS/C(=C(/C#N)n2ccnc2)S1 chembl_34 6.0 fungi +PORGYTSBSOEXFN-RYQUHRKNSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc(C)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +GOIUMJYVEPHXAS-UHFFFAOYSA-N Oc1cc(NCCCNCc2cc(Cl)ccc2Cl)nc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LPGWLRHAWVGNLX-ZWWKRXJISA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SC4=NCCS4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +WAKKZDYMNNJABH-UHFFFAOYSA-N CC(=O)OCC1=CC=C(CO)SS1 chembl_34 6.0 [] [] [] fungi +IOVIARJDMVQZQV-UHFFFAOYSA-N O=C(Nc1ccccc1O)OCC1=CC=C(CO)SS1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UOYFUVPXYFSQMH-UHFFFAOYSA-N CC(C)c1cc(C(C)(C)CC(C)(C)C)cc2c1OCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCO2 chembl_34 6.0 [] [] [] gram-positive +CNEDFRRZBUGSJK-ZFAVHHHVSA-N CC(C)CCC[C@@H](C)C1CCN[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +RLBIZRFRILGOAQ-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cccc(Br)n4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CQSNOLHCEIHDLG-UHFFFAOYSA-N Nc1nc(N)c2nc(Sc3ccc4ccccc4c3)cnc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PZAOCAWPHTYAPM-UHFFFAOYSA-N Oc1ccc(Nn2cccc2)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CWVKQVHFVAOIIB-UHFFFAOYSA-N Nc1nc(N)c2nc(Sc3ccc(Cl)c(Cl)c3)cnc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YCQSNOCHTXFHMI-GDKJEHCGSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CO)cc3)C[C@H]12.[K+] chembl_34 5.5 5.5 gram-positive +YFDMKXIRUUJGLQ-NZXMKCKXSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN)nc3)C[C@H]12 chembl_34 5.5 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WYLOBXMZWGKJTL-NQRVTCLYSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN)cc(=O)oc3c2C)OC1(C)C chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AEZSGHSIAAGEAW-KTKRTIGZSA-N CCN1CCS/C1=C(/C#N)n1ccnc1 chembl_34 5.0 fungi +ROLOFVDZFJYEGH-QNFDJTDDSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccc(C)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +KBHHDKDQKVFMOZ-YEHZMZNXSA-N CCc1ccccc1NC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +QMCFVZYWHCGGJD-UHFFFAOYSA-N Oc1cc(NCCCNCc2cc(Br)cc(Br)c2OCC(F)(F)F)nc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VVRVVFIBTJARSD-JKSUJKDBSA-N Oc1cc(N[C@@H]2CCC[C@H](NCc3ccc(Cl)c(Cl)c3)C2)nc2ccccc12 chembl_34 4.0 [] [] [] gram-positive +MEMBTTBIDMHOEE-QKQWYHPCSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5ccc([N+](=O)[O-])cc5s4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 7.0 gram-negative +WMKLJYUHXOQZPO-UHFFFAOYSA-N OCC1=CC=C(COc2ccccc2O)SS1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JGPAZLDJBCRUKN-UHFFFAOYSA-N COc1cc(OC)cc(N2C3CCC2CC(c2cnc(N)nc2N)C3)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PJFKNTBUDOJUIM-KCRUJQDRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RHDPXJYWOWFLJU-UHFFFAOYSA-N Oc1cccc(Nn2cccc2)c1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +XKVYOZUSKDTMLI-REEOSCTQSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCNCC4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WAVMZXOMTIYQBL-ZGGOLOJLSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCn4cnc(-c5cccnc5)c4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +MWALZTDFTOJOOU-NWWUXDCXSA-N C/N=C(/N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +GZWJDNUTICCYPY-OXIGJRIQSA-N CN(C(=O)C[C@@H](N)CCC(N)=O)C1CN=C(NC(N)=O)NC1=O.Cl chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +YEBRQPZIOZJSRF-KDOFPFPSSA-N Oc1cc(NC[C@H]2CC[C@@H]2NCc2ccc(Cl)c(Cl)c2)nc2ccccc12 chembl_34 6.5 [] [] [] gram-positive +KSNJEADFLJNDCP-UHFFFAOYSA-N CCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 5.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +WODIFPGOPHHDSJ-UHFFFAOYSA-N CCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 5.0 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +XIWBPNLZBGEZMH-GCMNOBNSSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccncc4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +VLBVCQSVQXCCJT-WXUOLKLUSA-M Cn1nnnc1SC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)[C@H]2CC1.[Na+] chembl_34 6.0 7.0 gram-negative +UQOZGHIVBUARBG-FEYWCLOZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(CC3CC3)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ROIUBSIJJMVQIO-LCYFTJDESA-N [N-]=[N+]=NC1=CC(=O)C=C/C1=N/n1cccc1 chembl_34 4.0 gram-positive +YBIBSBKCWYOJEC-UHFFFAOYSA-N Cc1ccc(C)n1Nc1ccc(O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JMQFVAKCCZHBEM-JYFUWBQDSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCNC(c5ccco5)C4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZMSFRIPMEFSKFC-SQCBCDKRSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCOCC4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VZNAUHRRNFIANB-REEOSCTQSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCn4ccnc4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BDNIXPRMHVPKKV-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2cccc(F)c2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.5 [] [] ['Carbohydrates'] acid-fast +PDHVQCVGBAIYEA-UHFFFAOYSA-N Oc1cc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +TYDKIWXWMQGFBW-UHFFFAOYSA-N Oc1cc(NCCCNC2CCc3c(Cl)cc(Cl)cc32)nc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +GQAWHFHCJXEXAJ-DNVCBOLYSA-N Oc1cc(NC[C@H]2CCC[C@H]2NCc2ccc(Cl)c(Cl)c2)nc2ccccc12 chembl_34 5.0 [] [] [] gram-positive +AOTRKUOCGUXQCY-UHFFFAOYSA-N CCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 5.0 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +QPHZGJSXGGTSBP-STKAPIJPSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5ccccc5[nH]4)CC[C@H]23)cs1.[Na+] chembl_34 5.0 6.5 gram-negative +KMAOAGZWOKEMDC-QRCGJONMSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4snc5ccccc45)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +VDGOQYRSERCBNW-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccc(Br)cc3)cccc2n1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QPYDBTBRGDYLTE-UHFFFAOYSA-N CC(C)(C)CC(C)(C)c1ccc2c(c1)OCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCO2 chembl_34 5.0 [] [] [] gram-positive +PDZIFKUNPBSTBT-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccncc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YIQPTYVEZHXDQF-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc5nc(C)c(C(C)=O)n5n4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ANAVYQBDGATMMH-UHFFFAOYSA-N Cc1ccc(C)n1N=C1C=CC(=O)C=C1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +USOJFUNAAIBSFL-KBQHCZQWSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(Cn4cncn4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JUKIXJJJASYXQF-KQSVRIFWSA-N CCCCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +QLQQGGPSVPFKBO-UHFFFAOYSA-N CN(C(=O)CC(N)c1cccc(NC(=N)N)c1)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JRGPQVJERFMEDZ-UHFFFAOYSA-N CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(Br)cc1OC chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MCMJWAJVYZBDBY-UHFFFAOYSA-N CCCCCCCCCCCOC(=O)c1cccc(O)c1 chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +ZZRMQEPRWKJOKB-UHFFFAOYSA-N O=C(OCC1=CC=C(COC(=O)c2ccncc2)SS1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SVRGPEDVMMRKDP-UHFFFAOYSA-N CC(C)(C)CC(C)(C)c1cc(CCc2ccccc2)c2c(c1)OCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCO2 chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +RDYXBZLKXFKLMF-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccnc5ccccc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FYXHMSKSSNNZNI-UHFFFAOYSA-N c1ccc(Nc2ccc(Nn3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RKJLQFSRVCUOFE-SUWLUJSASA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCCSC)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +ICABOQDYBVASDC-ZSTMEXGBSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCN)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +RXNQTEACGXKZGP-YEHZMZNXSA-N CCc1ccc(NC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)cc1 chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +ZMEOOFNSEGBFRE-UHFFFAOYSA-N Oc1cc(NCCCNC2CCOc3c(Cl)cc(I)cc32)nc2ccccc12 chembl_34 7.0 [] [] [] gram-positive +HATNLPXIKKAVRE-QKQWYHPCSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5ccccc5o4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +ZTLYFSLCSGVFBC-PMNSKBGKSA-M Cc1csc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)n1.[Na+] chembl_34 5.0 5.0 gram-positive +RHKYBLMHHKEXCW-LXZMMYPMSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5c(N)ncnc5s4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 7.0 gram-negative +SSXMUMZCUUXBCL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCC2=CC=C(CO)SS2)nc1 chembl_34 7.0 fungi +CAHUKOQSIJMXQE-UHFFFAOYSA-N [N-]=[N+]=NCC1=CC=C(CCl)SS1 chembl_34 5.0 fungi +MNYDVPDMLAJJPB-UHFFFAOYSA-N CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 chembl_34 7.0 [] [] [] fungi +QVUKASGTDFRHBU-UHFFFAOYSA-N COc1ccccc1Sc1cccc2nc(N)nc(N)c12 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LFYVETSPEPPKAU-WTPAMESVSA-N CCNC(=O)CCC(C)C1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC1(CCC(C)CC1)OO5 chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +RPGAWOPBDGTDLP-UHFFFAOYSA-N Cc1cc(C(C)(C)CC(C)(C)C)cc2c1OCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCO2 chembl_34 5.5 [] [] [] gram-positive +LVTUVSUVYVUOFC-UHFFFAOYSA-N Cc1cc(C(C)(C)CC(C)(C)C)cc2c1OCCOCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCOCCO2 chembl_34 5.0 [] [] [] gram-positive +FJAQNRBDVKIIKK-LFLQOBSNSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C chembl_34, spark 6.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MJJRKLYREQYZTQ-WNHYGPKISA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCC[C@H]4CO)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IVYAHDYOIZBNBW-XMABBMNZSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCN(C)CC4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FGHCVZPPSVCJMY-FCSDDKJQSA-M CC(=O)[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)CC2S1(=O)=O.CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.[Na+] chembl_34 5.5 6.0 gram-negative +RDNQKMNISNCQES-VBSJWYBQSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccc3ccccc3c2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +MSIGXXNETJGAFK-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccccn2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Alkaloids', 'Carbohydrates'] acid-fast +WVUHNAQXSCYZAG-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc(F)cc2F)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +HENGMAHQPJILJD-UHFFFAOYSA-N CCOc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc(I)cc1C(C)(C)C chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +GKLBVZJALSLVJC-UHFFFAOYSA-N CCOC(=O)c1cc(I)cc(CNCCCNc2cc(O)c3ccccc3n2)c1OCC chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +YBACCFFUKDBJFE-PMNSKBGKSA-M Cc1cnc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)s1.[Na+] chembl_34 5.0 6.0 gram-negative +JDZOTHKWLGRVCX-UHFFFAOYSA-N O=C(OCC1=CC=C(CO)SS1)c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NOSMQAIZKOCFME-UHFFFAOYSA-N C#Cc1cccc(OCC2=CC=C(CO)SS2)c1 chembl_34 6.0 [] [] [] fungi +BYHHUHYNDNXHJO-NXZHAISVSA-N CO/N=C/C1=CC=C(/C=N/OC)SS1 chembl_34 6.0 [] [] [] fungi +SNXRBEYXVIJKOT-XVNBXDOJSA-N OCC1=CC=C(/C=N/O)SS1 chembl_34 6.0 [] [] [] fungi +YINMMPGMIBGLQQ-OWOJBTEDSA-N N#C/C=C/C1=CC=C(CO)SS1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +YTDGVNHOHLEJNG-UHFFFAOYSA-N CC(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 chembl_34 7.0 [] [] [] fungi +IWRRIZAWPMWTEI-UHFFFAOYSA-N CCCCCCc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NQONQCUSPIDBKJ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cncc(Cl)n4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XPNNHFRRFNZYAS-VOJQBVHPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LQEMLLZIFVUVGB-UHFFFAOYSA-N Oc1ccc(Nn2cccc2)c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VMSMOZRDFGUXEK-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc(C)cc2C)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +OALWJMNUQVEPNS-PKQJZBECSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccccc2OCc2ccccc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] [] acid-fast +YWEOKAAOGIDILS-UOOUTUCWSA-N CN(C(=O)C[C@@H](N)CC(=O)CCN)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JLDVWHYENOPQNP-UHFFFAOYSA-N CCOc1c(I)cc(COC)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GQAWHFHCJXEXAJ-BEFAXECRSA-N Oc1cc(NC[C@H]2CCC[C@@H]2NCc2ccc(Cl)c(Cl)c2)nc2ccccc12 chembl_34 6.5 [] [] [] gram-positive +LHHZGFIEDKQWHL-JWPDXQNSSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5cncnc5s4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +XOZIPMWYTIRRMM-KQUIUQKISA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5cccnc5s4)CC[C@H]23)cs1.[Na+] chembl_34 5.0 7.0 gram-negative +LRCKHMGQBMFXPG-UHFFFAOYSA-N OCC1=CC=C(COc2ccccc2C(F)(F)F)SS1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VUJXCCZDGDMKLS-UHFFFAOYSA-N [N-]=[N+]=NCC1=CC=C(CO)SS1 chembl_34 7.0 fungi +AVRPDIOCAAWICH-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccc(Cl)cc3)cccc2n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SKAUOJONUSQFNW-UHFFFAOYSA-N COc1cc(Sc2cccc3nc(N)nc(N)c23)cc(OC)c1OC chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +QNZXFEAKOKTMIY-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc(F)c(F)cc4F)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LSWFHLLLERACMP-HBSLEZBNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MHGFAAZXCSMVBD-BGDSLNCBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(CC3CC3)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UQAVEFNHWKAQHO-MBUBMAHVSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(CO)cc3)[C@H](C)[C@H]12.[K+] chembl_34 6.5 6.0 gram-positive +CWIVYNPPLQJFOL-BZHVJNSISA-N C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN)cc3)C[C@H]12 chembl_34 5.5 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UTRNKTFBVLJDOP-POHJQOBCSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCn4cncn4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RSNPSAOFCQBKJM-UHFFFAOYSA-N O=C(C(=C1SCCCS1)n1ccnc1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UWKLAAAJHVYLLD-SUWLUJSASA-N CCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +DCPQWULUEMIOCT-NSBDLEMJSA-N Br.Br.CN(C(=O)C[C@@H](N)CCCNC1=NCCN1)C1CN=C(NC(N)=O)NC1=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KSBDLNDLCXGJOT-GTNXYRRGSA-N CN(C(=O)C[C@@H](N)CC[C@H](N)CO)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +NCUNWSAIEXYEDQ-UHFFFAOYSA-N CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(Br)cc1SC chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SDWCYNGZFYCJDZ-ZWWKRXJISA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nccs4)CC[C@H]23)cs1.[Na+] chembl_34 5.0 5.0 gram-positive +WONLAJDQZMCVPW-YYYTWDFGSA-M CCOC(=O)c1csc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)n1.[Na+] chembl_34 6.0 6.0 gram-positive +NCJDMLLBEGECLE-UHFFFAOYSA-N CC(=O)OCC1=CC=C(COC(C)=O)SS1 chembl_34 6.0 [] [] [] fungi +KHGNRPAHFBLKIW-UHFFFAOYSA-N COC(=O)c1ccc(OCC2=CC=C(CO)SS2)cc1 chembl_34 6.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +SSOHVGQVOVPALY-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccc(C4CCCCC4)cc3)cccc2n1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SPYPGLAGKGSWOZ-UHFFFAOYSA-N COc1cc2c(C(=O)O)c(c1)COCCOCCOc1c(C)cc(C(C)(C)CC(C)(C)C)cc1OCCOCCOC2 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +FEDNWWJUXJRVIU-UHFFFAOYSA-N CC(C)(C)CC(C)(C)c1ccc2c(c1)OCCOCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCOCCO2 chembl_34 5.0 [] [] [] gram-positive +JJLZBHUQYYXKCO-UHFFFAOYSA-N CC(C)(C)c1cc2c(C(=O)O)c(c1)COC(COc1ccccc1)COc1ccccc1OCCOCCOCCOC2 chembl_34 5.0 [] [] [] gram-positive +GTVMFQNCOSGPQH-PCIFNHOVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MJKZEZXKTGTYGI-WKFRAXOPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WQLJYPNHVAXMFL-KBQHCZQWSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CSc4ncc[nH]4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JHXSFVRRGVERTJ-YEHZMZNXSA-N COc1ccc(CNC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)cc1 chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +NPVMIXRRVPNVKO-ROSODZLYSA-N CCCCCCc1ccc(NC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)cc1 chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +ADTALONONYMGSZ-UHFFFAOYSA-N Nc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CYCOLAMOTXQTFG-UHFFFAOYSA-N CCOc1cc(Br)c(OCC)c(CNCCCNc2cc(O)c3ccccc3n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OHPZZDWGRSFZSK-LAMGZRHJSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(C(=O)O)cs4)CC[C@H]23)cs1.[Na+] chembl_34 5.5 7.0 gram-negative +KWLQPRUIJZXRAA-ILEJVKJHSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(-c5ccncc5)cs4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 7.5 gram-negative +SLNVHBHWWDIQPE-QKQWYHPCSA-M C[n+]1ccc2sc(SC3=C(C(=O)[O-])N4C(=O)[C@@H]([N-]C(=O)/C(=N/OCCF)c5csc(N)n5)[C@H]4CC3)nc2c1.[Na+] chembl_34 5.5 6.0 gram-negative +DYMUYPHECKOTED-UHFFFAOYSA-N COC(=O)c1cccc(OCC2=CC=C(CO)SS2)c1 chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +NEWZPONDNWYDGT-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccc([N+](=O)[O-])cc3)cccc2n1 chembl_34 4.0 fungi +ZFXRAZDEOCGTKD-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc(C)cc(C)c4C#N)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +FMZDACOUIUMXOW-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cccnn4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IOZVEGQUFAHJJO-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LCVYXMYHLRZUGJ-UHFFFAOYSA-N Oc1ccc(Nn2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JKWCEJPHEURABQ-POHJQOBCSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(Cn4ccnc4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DQASVZXKQMSYJO-UHFFFAOYSA-N CCOc1c(Cl)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DLALUXGXMNHNSW-UHFFFAOYSA-N CCOc1c(C)cc(C(F)(F)F)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +YRLPKKMANLIVEK-UHFFFAOYSA-N C=CCc1cc(I)cc(CNCCCNc2cc(O)c3ccccc3n2)c1OCC chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +ZPSIVYGZEXJFJH-UHFFFAOYSA-N Cc1cc(Br)c2c(c1)C(NCCCNc1cc(O)c3ccccc3n1)CCN2 chembl_34 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LCTVBJTXHQZRRV-HXQJWBEJSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nncs4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 8.0 gram-negative +PQOHXJFOCDBNSK-LBGXFMRCSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(-c5ccccc5)cs4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +XXIZITVYJNRTKD-UHFFFAOYSA-N OCC1=CC=C(COc2ccccc2F)SS1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NXVMPZICJNOGOA-SNAWJCMRSA-N COC(=O)/C=C/C1=CC=C(CO)SS1 chembl_34 5.0 [] [] [] fungi +LFISMBUBNCXBFA-UHFFFAOYSA-N N#CC1=CC=C(CO)SS1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BXUCYYQHKCMHKS-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GZCDKNZPUSFDIZ-UHFFFAOYSA-N c1ccc(Nn2cccc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Shikimates and Phenylpropanoids'] gram-positive +FCOOKTYMYZQRKJ-UHFFFAOYSA-N Oc1ccccc1Nn1cccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YINRZNBZACXJJZ-UHFFFAOYSA-N CN(c1ccc(O)cc1)n1cccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CTYMSBLCRRRKNW-UHFFFAOYSA-N CC(=O)Oc1ccc(N(C(C)=O)n2cccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PIWPJSDQCKMNLG-UHFFFAOYSA-N c1ccn(Nc2ccc(Nn3cccc3)cc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MAAVBKKKQNTGQQ-UHFFFAOYSA-N O=C(O)C1=C(c2ccccc2)CC2CC(=O)N12 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +CSYCZOSMKBBVBS-KBQHCZQWSA-N CNCCOc1cc(=O)oc2c(C)c(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)ccc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DEBGGMLJHFKTNZ-YLCONOPYSA-M CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O.CO/N=C/[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([C@@H](O)c3ccccc3)[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +ZBLBVIFZEHTJHK-CILXRBJBSA-M CC(=O)[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)CC2S1(=O)=O.CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O.[Na+] chembl_34 6.0 gram-negative +YXJQGBSKAQYCFQ-QNFDJTDDSA-N COc1cccc(CCNC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)c1 chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +ZIHQSYBPEGLKLA-GEOKFLLBSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@@H](C)c2ccccc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +DAGHEUBRDHWQIF-UHFFFAOYSA-N CCOc1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZISJTWSICOZEBZ-UHFFFAOYSA-N CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(I)cc1COC chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ODOFZARUGIGXFT-UHFFFAOYSA-N Oc1cc(NCCCNC2COc3c(Cl)cc(Cl)cc32)nc2ccccc12 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +JMXIQFNVJPARFI-AZUAARDMSA-N Oc1cc(NC[C@H]2OCC[C@@H]2NCc2ccc(Cl)c(Cl)c2)nc2ccccc12 chembl_34 4.5 [] [] [] gram-positive +CIDCIMNBFZZJMV-UHFFFAOYSA-N CCCCCCCCCCCOC(=O)c1cc(O)cc(O)c1 chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +WARVVRIGGMTGRV-ILEJVKJHSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(-c5cccnc5)cs4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 7.0 gram-negative +XIBQARODCJNCKJ-QTJJSROISA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5cc(Cl)ccc5s4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 7.0 gram-negative +OFRHHZNCZRDVLC-UHFFFAOYSA-N O=C(NCC1=CC=C(CO)SS1)c1ccccc1O chembl_34 4.0 [] [] [] fungi +NXFQHRVNIOXGAQ-YCRREMRBSA-N O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 chembl_34, spark 5.0 4.25 4.0 gram-positive +FYQMRROQZSUIKE-UHFFFAOYSA-N O=C(O)C1=C(c2cccnc2)CC2CC(=O)N12 chembl_34 8.0 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XGEPVUIUQBMMRW-HHAFIFMESA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(O)cc3)C[C@H]12.[K+] chembl_34 5.5 6.0 gram-negative +UKWLNMIPRJLYGH-UHFFFAOYSA-N COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1 chembl_34 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WTYSAPWIKGFUQB-BUHFOSPRSA-N CC1CCS/C(=C(/C#N)n2cnc3ccccc32)S1 chembl_34 4.0 fungi +IVFRBJUQGSKMIC-CMDGGOBGSA-N CC1=CS/C(=C(/C#N)n2ccnc2)S1 chembl_34 5.0 fungi +ZORLZQLLRSELQH-WDSOQIARSA-N CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](N)CS)CC1)C(=O)N[C@@H](C)C(=O)O chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +QGQKPTIZYAAMGA-NSBDLEMJSA-N C/C(N)=N/CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +SNFXVXNKHJHSKI-UHFFFAOYSA-N CN(C(=O)CC(N)CCCO)C1CN=C(NC(N)=O)NC1=O.Cl chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DQHJNOHLEKVUHU-UHFFFAOYSA-N CCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 4.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +DJSLTAKVLLLJSS-PMNSKBGKSA-M Cn1ccnc1SC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N/OCCF)c3csc(N)n3)[C@H]2CC1.[Na+] chembl_34 5.0 6.5 gram-negative +PDEYPIIRXGEAEC-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccnc(C)c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YPXRZFLFLPUSHV-QBFSEMIESA-N CN(C)C1=CC(=O)C=C/C1=N/n1cccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JWHKPSQTSTYHAM-ZEFBCZHISA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCOC(CO)C4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UBJHRTOKRUJLSG-HRASKINCSA-M CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O.C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +QHIJCHGQEOGJKC-ALFLYZSGSA-N CCOCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +OBKNPPGFNFYVCY-QNFDJTDDSA-N COc1ccc(CCNC(=O)C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)cc1 chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +CEUYXCOQBKLMOA-PDCOJEMTSA-N CCOc1ccccc1NC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +LKQYMEMPPDAILX-VNGAUYPHSA-N CN(C(=O)C[C@@H](N)CCN=C(N)N)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 5.0 ['Dipeptides', 'Simple amide alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +YNDWMKLPLBGSGK-UHFFFAOYSA-N Oc1cc(NCCCNCc2cccc(Cl)c2Cl)nc2ccccc12 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +RWRQUENFZNKCHJ-UHFFFAOYSA-N CCNc1c(Br)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GBINNPCCEWIMNL-UHFFFAOYSA-N CCOc1c(C)cc(C#N)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 5.0 gram-positive +UQVUVEKAVNETTC-UHFFFAOYSA-N O=c1ccc([N+](=O)[O-])cn1CC1=CC=C(CO)SS1 chembl_34 4.0 fungi +RFTIUPXCCSMUID-UHFFFAOYSA-N CCOc1ccc2nc(N)nc(N)c2c1Sc1ccc(C(C)(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DYXHLLDYMXYWIX-UHFFFAOYSA-N CC(C)(C)c1ccc(OCC2COc3ccccc3OCCOCCOCCOCc3cc(C(C)(C)C)cc(c3C(=O)O)CO2)cc1 chembl_34 6.0 [] [] [] gram-positive +PAWFKTMWDIXKEP-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4c(F)c(F)nc(F)c4F)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QHXDXFQNLPCWEG-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LUFXWRGOFGFWQK-IUMIYALLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HKRJHZQBWNYUKU-XDPNNTCOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN)nc3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] ['β-lactams'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XNQHTGABOAIIBS-JVICHNFNSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CSc4nc[nH]n4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LYXGJYLSIWNIAD-RYQUHRKNSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccc(F)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +VPNVPLLYNQNUQF-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc(F)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.5 [] [] ['Carbohydrates'] acid-fast +HAPKCBZJCBETKE-UHFFFAOYSA-N CN(C(=O)CC(N)CC1CNCCO1)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QJWBLDJSIBPXTH-UHFFFAOYSA-N CC(N)CCC(N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DOYVWGPTNKAQGR-UHFFFAOYSA-N Oc1cc(NCCCNCc2cc(Cl)cc(Cl)c2)nc2ccccc12 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +UANHSJIFRCXLKV-UHFFFAOYSA-N CCOC(=O)c1cc(I)c(OCC)c(CNCCCNc2cc(O)c3ccccc3n2)c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +JBUPRIGLDREWRQ-UHFFFAOYSA-N Cc1cc(Br)cc2c1NCCC2NCCCNc1cc(O)c2ccccc2n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GFFYQXFCSRAQHR-JNCYQTJQSA-M Cn1c(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OCCF)c4csc(N)n4)[C@H]3CC2)n[nH]c(=O)c1=O.[Na+] chembl_34 5.5 6.5 gram-negative +KVCRMWGCESHMOR-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cccc(C)n4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DQFVCXHWELQVNY-BENRWUELSA-N O=C1C=C/C(=N/n2cccc2)C(Cl)=C1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AHGICJCOUKOCHD-DSAGITPLSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccccc3)[C@H](C)[C@H]12.[K+] chembl_34 6.5 6.5 gram-positive +WCBLYLSEIFDBFU-SFHVURJKSA-N COc1ccc2c(c1)OC=C(c1ccc(OC)c(OC)c1)[C@H]2O chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +JZQVQXUNDDAMQV-KQSVRIFWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc(C(F)(F)F)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +OGIBBJNPSCQDAL-NSBDLEMJSA-N CCNCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +LDVHYSXDEADTAT-UHFFFAOYSA-N O=c1cc(NCCCNC2CCOc3c(Cl)cc(Cl)cc32)[nH]c2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +QCFJGBMAXAVITL-UHFFFAOYSA-N O=C(OCC1=CC=C(COC(=O)C2CC2)SS1)C1CC1 chembl_34 6.0 [] [] ['Terpenoids'] fungi +OWMMJALLYLHRDJ-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)NC(=O)OCC2=CC=C(CO)SS2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OGRUZUGYNICKGM-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccc(O)cc3)cccc2n1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PMRKMUQBQDONPI-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ncccc4C#N)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +RZLIAFBCAJGRLA-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(Cl)c(C)c4C)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUKQEQZZFQXGOU-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UHHIHYPSIIQXQC-INIZCTEOSA-N CCCOc1nc(Cl)nc(N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)n1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YHWJHNBBHIZANF-UHFFFAOYSA-N NCCNc1ccnc2nc(N3CCCC3)c(F)cc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XEQPDASMRAAIFW-UHFFFAOYSA-N Nc1nc(N)c2nc(Sc3cccc4ccccc34)cnc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CJVCMXUVPQEKNX-JVICHNFNSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BNLDPGBKNUNMHV-WJKQRCEYSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN(C)C)c(Cl)c(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LNLDSSFUPXRBRJ-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccc(Cl)cc2Cl)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +DSDJGZZQAUENDD-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccc(F)cc3)cccc2n1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YGKMYYFJXJYWAH-OJXVMNKKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SYTKTCPLMJQMEU-UHFFFAOYSA-N O=C(O)c1cccn1Nc1ccc(O)cc1 chembl_34 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KFRANAMHXDFJBH-SQCBCDKRSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCN(C)CC4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LPUQWSZBEQMWCN-YEHZMZNXSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccccc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +RIPIMXQLMJBQHO-WUXCXATNSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccc3c(c2)OCO3)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +KTSIYKULIKREDM-RYQUHRKNSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2cccc(C)c2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +RGKPCUOMVPPHQX-IENPIDJESA-N COC(=O)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +COXDQZQMNBNSOJ-UHFFFAOYSA-N CC(C)Oc1c(Cl)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GGBQAUAEORMQNP-UHFFFAOYSA-N CCOc1c(C#N)cc(Br)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 6.5 gram-positive +CPZVHZXSRMWVPC-UHFFFAOYSA-N CCOc1c(Br)cc(OC)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CRHSWHYAGXJIBN-ILEJVKJHSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc(-c5ccccn5)cs4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.0 gram-positive +VEBBHZIVAFUYRI-WZBWZCRNSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5ccncc5s4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 7.0 gram-negative +BUFDQCGCADQQQY-UHFFFAOYSA-N Nc1nc(N)c2c(Sc3ccccc3)cccc2n1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UOJFGEAPSYQDIP-UHFFFAOYSA-N Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +MREKLIJQUQMJSK-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccncn4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UDZMURDOLXMUNS-UHFFFAOYSA-N Cc1ccc(C(=O)Oc2ccc(N(C(=O)c3ccc(C)cc3)n3cccc3)cc2)cc1 chembl_34 4.0 [] [] [] gram-positive +BUNYHNRKCUZZPU-SQFISAMPSA-N O=C1C=C/C(=N/n2cccc2)c2ccccc21 chembl_34 5.0 [] [] [] gram-positive +NVYORNOAHDNOEO-AXYKRAMWSA-M CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O.CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([C@@H](O)c3ccccc3)[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +DTRXPLQFKACNPM-QNFDJTDDSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)Nc2ccc(C(C)C)cc2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +MJNCCDJOTPPZRK-LYJMGTGMSA-N CN(C(=O)C[C@@H](N)CCCN)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +FEBUHGOKADCTKT-UHFFFAOYSA-N CCOc1c(CO)cc(I)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JDSODJFESVZCCR-UHFFFAOYSA-N OCC1=CC=C(CO)SS1 chembl_34 5.0 [] [] [] fungi +YEGNHKYHQAUESA-UHFFFAOYSA-N O=C(OCC1=CC=C(COC(=O)c2cccnc2)SS1)c1cccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QYXDTTWTBUQQRC-UHFFFAOYSA-N COC(=O)c1ccccc1OCC1=CC=C(CO)SS1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AJNFKJMMSIAAJZ-UHFFFAOYSA-N OCC1=CC=C(COc2ccccn2)SS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UDTOAHSRTUVNHQ-XBXARRHUSA-N CO/N=C/C1=CC=C(CO)SS1 chembl_34 5.0 [] [] [] fungi +HXDHEULRTMAZGX-UHFFFAOYSA-N CCC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LAPNSEFMQHJTRR-UHFFFAOYSA-N Nc1ncc(OCc2cccc3ccccc23)c(N)n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AKSNVYKAQZFPON-HNNXBMFYSA-N COc1nc(OC)nc(N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LZFCIAKHUMOCEU-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc(C)c(Cl)nn4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XMFQZKXJPHKZLS-CWDGTPDGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KHHHPHJUSOKVQY-SQCBCDKRSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CN4CCC(O)CC4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DCWZRWOIVNSIHR-GVKHJSTMSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(OCCN4CCN(C)CC4)c(Cl)c(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FFKISRDFMBUUSH-IUMGMSPBSA-M CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O.CO/N=C/[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +ZDYWCECCMVAUOD-RYQUHRKNSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCCc2ccccn2)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FSOVQYXOYONJRZ-PDCOJEMTSA-N COc1ccccc1CNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +DFQHTYMJYXEPMT-UHFFFAOYSA-N CCOc1c(Br)cc([S+](C)[O-])cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 5.5 gram-positive +QIUUTRLVASLLAJ-UHFFFAOYSA-N CCOc1c(Br)cc(S(C)(=O)=O)cc1CNCCCNc1cc(O)c2ccccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BPMODLWXRFWTRG-UHFFFAOYSA-N CCOc1c(CNCCCNc2cc(O)c3ccccc3n2)cc(I)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FCPSJCDPYVIQGC-UHFFFAOYSA-N Oc1cc(NCCCNC2CCNc3c(Cl)cc(Cl)cc32)nc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MUNYFYVFFYKFPN-MRKFQFJQSA-N CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](N)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +HMJXXAJLPMAACO-LSDGBZFTSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nnc(O)c(O)n4)CC[C@H]23)cs1.[Na+] chembl_34 5.0 7.0 gram-negative +VGZFCVAHWAVBCB-QKQWYHPCSA-M Nc1nc(/C(=N\OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4nc5ccccc5s4)CC[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +MYEUIWZCNMAMPE-PBHICJAKSA-N O=C([C@@H](O)CO)N1CC=C(c2ccc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GIJXAXULAVKPEA-REEOSCTQSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(C)CC4)cc(=O)oc3c2C)OC1(C)C chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AENDMGJNRFCDIV-BOFKSZNZSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(C)CC4)c(Cl)c(=O)oc3c2C)OC1(C)C chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CVTSWAGYIBKKFO-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +UCQCFAXBUZPMFL-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2cc(CNC(C)=O)c(C)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DHUGJHAZLFCIFF-HMFUSDBOSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MXNYMUZHBGGSGC-WWHQAXRASA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCN2CCCCNCCCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BHJQDLZFYNILHA-HSPHEALBSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@](C)(NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)C1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZPJMHLSRTHQMTI-OAHLLOKOSA-N O=C1O[C@@H](COc2cnccn2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QBBBKUPDYAMFCA-MSOLQXFVSA-N CC(=O)NC[C@H]1CN(c2ccc(O[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 chembl_34, spark 6.0 5.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +COUKMJSVWMYTHG-ANYOKISRSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 chembl_34, spark 6.0 5.25 [] [] ['Alkaloids'] gram-positive +MNNFNNXYNRMMNE-UHFFFAOYSA-N CC(C)n1c(C(C)(C)C)cc2c3c(N)nc(N)nc3ccc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HRUPCNBSNMZCNL-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCNc3ccccc3)n2)o1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VRYWGADXIDJSJH-QIFNDYPESA-N CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LWLQCIFCVFUIGA-ODOVXTGHSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JOUQNDKBOGKGDU-AGWJQUSNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RZJNVDWUUDYNIM-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2csc(CNC(C)=O)n2)cs1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +XXVARASWXWZLRY-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2c[nH]c(CNC(C)=O)n2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GHOXVFYORXUCPY-YTYJJOEUSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UVIQLROLDQLNLD-CYBMUJFWSA-N O=C1O[C@@H](COc2cnsn2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YQIQKGFYQTWRGM-POHJQOBCSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCNCC4)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GCPJCLJGTVTGRF-UHFFFAOYSA-N CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21 chembl_34 9.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VBATYEFLRJRTBF-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3ccccc3N)n2)o1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +AVFKKYGLFRPTOI-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3ccccn3)n2)o1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VRIKYSAPUUETJC-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2cc(CNC(C)=O)co2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JJKOLWQQYPWQHS-UHFFFAOYSA-N CCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +LOUYQWSKRGCWMP-OAHLLOKOSA-N O=C1O[C@@H](COc2ccncn2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YKSBOHBCHWGLCS-MRXNPFEDSA-N O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NCBFOCTWDZTOLP-QPQVCHPCSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCNCCCNCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LSVLNIQUSKPXTH-KFEBHBKMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCN(CCN)CCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VCZZHEMZCNVTCP-YOKSVXOCSA-N NCCN(CCN)CCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YUTZNAKQBPZDHU-APWZRJJASA-N CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 chembl_34, spark 7.0 6.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BXSOXIZHKCDPOK-HZBCUSRXSA-O CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCC(=O)NCCNC(=O)CCC(=O)Nc4cc5cc(O)c(O)cc5[n+]5c4NCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CO)C(=O)N[C@@](C)(CCCN(O)C=O)C(=O)N[C@H]4CCCCNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCN(O)C=O)NC4=O)CC3)cc21 chembl_34 5.0 gram-negative +PVGHGOOJMDFNGT-PUBYOYBHSA-O C[C@H](O)[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](NC(=O)[C@](C)(CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCNc3c(NC(=O)CCC(=O)NCCNC(=O)CCC(=O)N4CCN(c5cc6nc7c(cc6cc5F)c(=O)c(C(=O)O)cn7C)CC4)cc4cc(O)c(O)cc4[n+]32)CCCCNC(=O)[C@@H]([C@H](C)O)NC1=O chembl_34 5.0 gram-negative +LFDKZASRKPJFAF-HDTAGXBOSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VECRWGFHLJOFBO-PWIVXPBGSA-N CN(C)CCCN1CCCCN(C(=O)[C@H]2NC(=O)[C@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(c(Cl)c6)Oc6cc4cc(c6O)Oc4ccc(cc4Cl)[C@H]3O)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc5c3)c3ccc(O)c(c3)-c3c(O)cc(O)cc32)CCCC1 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BNFWHPALZPOOHU-MJLGEOISSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCN2CCCCN(CCCN)CCCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MFSYCWPWSWDKIA-STPWOSLMSA-N NCCCNCCCNCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WRFVOIQZLAUENI-QGZVFWFLSA-N O=C1O[C@@H](COc2cccnc2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AMQWKZUAOLLUPP-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3[nH]ccc32)n1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QJKWVDBQNUEJQA-UHFFFAOYSA-N C/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PAWGTBDYWKVILF-UHFFFAOYSA-N CC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PLARREUCIWJWCL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(=O)oc4C)CC3)cc21 chembl_34 7.0 7.0 [] [] [] gram-positive +TXDJQJJNOTUFJS-HBRGKXDNSA-N NCCCN1CCCCN(CCCNC(=O)[C@H]2NC(=O)[C@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(c(Cl)c6)Oc6cc4cc(c6O)Oc4ccc(cc4Cl)[C@H]3O)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc5c3)c3ccc(O)c(c3)-c3c(O)cc(O)cc32)CCCC1 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JNUIBEKJNMYQDH-APWZRJJASA-N O=C([C@@H](O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 7.0 [] [] [] gram-positive +YUTZNAKQBPZDHU-LPHOPBHVSA-N CC(=O)NC[C@H]1CN(c2ccc(OC[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 chembl_34, spark 7.0 6.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YUBSTGGASNWANK-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3cccs3)n2)o1 chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +DUKCFLLNVJLRJQ-OAHLLOKOSA-N O=C1O[C@@H](COc2ncccn2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CLVIDQIKEYRNAT-CQSZACIVSA-N Cc1nnc(OC[C@H]2CN(c3ccc(C4=CCOCC4)c(F)c3)C(=O)O2)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MJBPBOMGHQKQRS-UHFFFAOYSA-N COc1cccc(CC/N=C(\N)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +REKANCUZFBVUJV-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3ccccc3[N+](=O)[O-])n2)o1 chembl_34 7.0 gram-negative +SLHSGEMDLJGLSY-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCc3ccco3)n2)o1 chembl_34 6.0 [] [] [] gram-negative +QVYFPDSLGKZZJC-PSQBJGIYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PIQMUXREGNGYEB-UHFFFAOYSA-N COCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XEDQONOUKYHEFP-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)co1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NJMATPCVEAETDP-AVABRDLNSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N2CCNCCNCCNCCNCCNCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MELPQBIHFCEPQQ-OALUTQOASA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)cc4)cc3C[C@@H]12 chembl_34 6.0 4.0 gram-positive +QSXATSNTXNAUTN-VXKWHMMOSA-N NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(=O)Nc1ccc2ccccc2c1 chembl_34 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DSGWOCFJTLKHRS-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCc3ccccc3C)n2)o1 chembl_34 7.0 [] [] [] gram-negative +ICSJNDNQOKERHZ-GITBVJLMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCNCCNCCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VDDFZPYCECHLKO-KBPBESRZSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(S(=O)(=O)N(C)C)cc3C[C@@H]12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FRHCRMYSYYJODP-CQSZACIVSA-N O=C(CO)N1CC=C(c2ccc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FIIROJQTNVBYHK-UHUGOGIASA-N O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CGMDGCZTCFJCNC-UHFFFAOYSA-N CCOc1ccccc1C/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +FVMAJWNCBLWVPU-OTOHCSTLSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FZRZQRNFZBCUIN-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)co1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KSCFIBNDYFYLSW-HOTGVXAUSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4)cc3C[C@@H]12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LEUDKGFPUHLJBJ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MGOVGYGPKVRDAH-MZUBRJIZSA-L CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O=C(NCP(=O)([O-])N[C@H](Cc1ccccc1)C(=O)[O-])OCc1ccccc1.[Li+].[Li+] chembl_34 4.0 4.0 gram-positive +DWRARWAMJRZABQ-MRXNPFEDSA-N CC(=O)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GSXRBRIWJGAPDU-BBVRJQLQSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PMNNDXMJNILGAR-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2ccnc(CNC(C)=O)n2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SOMBDPCZBISCNF-YOKSVXOCSA-N NCCCNCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VBHYMEUVYXGMSW-XAMJKTSOSA-N NCCCNCCCCNCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GAADESKCNDMVAL-UHFFFAOYSA-N CC(=O)NCC1OC(=O)N2c3ccc(C(C)=O)cc3CC12 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HBUJYEUPIIJJOS-RHSMWYFYSA-N O=C([C@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HVCRYOZBFZLNFW-UHFFFAOYSA-N CCC(C)(C)n1c(C)cc2c3c(N)nc(N)nc3ccc21 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BBOXHOWOGVMOJC-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3c[nH]cn3)n2)o1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +MWDZMWZCGHRJAJ-QWMTUDAHSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YQPKHSISHXPRFZ-UOSRAGIBSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RKQUPFWKTCTIHK-BBVRJQLQSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AVTNDZMJKBCTES-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SKODLMDJQYOMLU-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1 chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +BBJLRGDLFNYXJB-UHFFFAOYSA-N CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)c2n3CCN2C)CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LOXMVQLHUKCDPH-INIZCTEOSA-N O=C1O[C@@H](Cn2ccccc2=O)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OHHWEUDPXJDZGT-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PKDXNCFNIRMWRK-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc(OCCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KILCZWIPJDHLKS-UHFFFAOYSA-N CCCc1cc2c3c(N)nc(N)nc3ccc2n1CC chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YBHNZQJIFKDDHM-UHFFFAOYSA-N CCC(CC)n1c(C)cc2c3c(N)nc(N)nc3ccc21 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GUHKEPDAZPIHTF-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCc3ccccc3)n2)o1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +KNXGVOXBKZZZCZ-UHFFFAOYSA-N COc1ccc(C/N=C(\N)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +QGYKYMCQRAUDAY-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCc3ccccc3O)n2)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QRKGZPCBROIXJQ-AEQKGRSQSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZBZBAACMAFNFLW-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCC(F)(F)F)n2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LZAQRYOHSGUUKC-OAHLLOKOSA-N Cc1cc(OC[C@H]2CN(c3ccc(C4=CCOCC4)c(F)c3)C(=O)O2)no1 chembl_34 6.0 [] [] [] gram-positive +OMVPHMJBQKVOIA-UHFFFAOYSA-N Cc1cc2c3c(N)nc(N)nc3ccc2n1C chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HBRNPAQKCVTVRI-UHFFFAOYSA-N CCc1cc2c3c(N)nc(N)nc3ccc2n1CC chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CPQIGCVSNXITJD-UHFFFAOYSA-N COc1ccccc1C/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +CCAYIWABEXTXMD-ZUJCEDOUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PACCOLCXQUKHJX-VFIHPRCOSA-N NCCCCNCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OGHYLUDSVWHHNB-IRXDYDNUSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccncc4)cc3C[C@@H]12 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BGJVSPJUEBUAHJ-ROUUACIJSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3CC[C@@H]12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OOSMSYSKZHWPAF-CUAKUOCUSA-L CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O=C([O-])CC(NP(=O)([O-])CNC(=O)OCc1ccccc1)c1ccccc1.[Li+].[Li+] chembl_34 5.0 5.0 gram-positive +WCDSASCMFOHAKV-CYBMUJFWSA-N O=C(CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PFDNWVPUTJXYLS-MRXNPFEDSA-N O=C1O[C@@H](COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3nccs3)CC2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +TWPUKHJACMUQAZ-SWLSCSKDSA-N C[C@H](O)C(=O)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZSNEITYALLGDK-ODOXFGBISA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCN(c5ccccn5)CC4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QBBBKUPDYAMFCA-ROUUACIJSA-N CC(=O)NC[C@H]1CN(c2ccc(O[C@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 chembl_34, spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WDUAEZOUFITAPN-YNVASYIGSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N2CCCCN(CCCN(C)C)CCCC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HBUJYEUPIIJJOS-PBHICJAKSA-N O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FLGGYYXQCFMEFL-WHCXFUJUSA-N O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WTYUZEFAFVALJC-UHFFFAOYSA-N Cc1cc2c3c(N)nc(N)nc3ccc2n1C(C)C chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MBPIPLSKFRPYPI-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JNMDJDBTOBKHDB-KFEBHBKMSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCNCCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IXQWVEQBMLKAMO-STQMWFEESA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(S(C)(=O)=O)cc3C[C@@H]12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JOMUVXHKIXKHGF-MRXNPFEDSA-N O=C1O[C@@H](COc2ccccn2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGVKXQZIAVPPLI-XMABBMNZSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCC(N(C)C)CC4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YUTZNAKQBPZDHU-CVMIBEPCSA-N CC(=O)NC[C@H]1CN(c2ccc(OCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 chembl_34, spark 7.0 6.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OWJHGIHYFQFOQF-RCDDEUMBSA-O CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCNC(=O)CCC(=O)Nc4cc5cc(O)c(O)cc5[n+]5c4NCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CO)C(=O)N[C@@](C)(CCCN(O)C=O)C(=O)N[C@H]4CCCCNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCN(O)C=O)NC4=O)CC3)cc21 chembl_34 5.0 gram-negative +SSBDVYQCSJWSGI-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(NC(=N)NCCc3ccccc3)n2)n1 chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ZZECLOPIDXAOSU-KPJBVQRVSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NOJKVWKAKLSWID-QAPCUYQASA-N Cc1cc(OC[C@H]2CN(c3cc(F)c(C4=CCN(C(=O)[C@@H](O)CO)CC4)c(F)c3)C(=O)O2)on1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SMHSIVPNASNJMN-DLBZAZTESA-N O=C(OC[C@@H](O)CO)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BJUYBSCMQGCMCE-OZBJMMHXSA-N CC(=O)NC[C@H]1CN(c2ccc(OCCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 chembl_34, spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HBTTVXKGRCZMCN-UHFFFAOYSA-N CCc1cc2c3c(N)nc(N)nc3ccc2n1C chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SLIVRFXRSGOTHR-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2cc(-c3ccccc3)c(CNC(C)=O)o2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BRWJLIYFZYTKLP-YLHPOMBFSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LUDDTDXGJNRROP-QJHJCNPRSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3C[C@@H]12.Cl chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NMMIGQCSDCNTAA-QGZVFWFLSA-N O=C1O[C@@H](COc2ccncc2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DSFZWSHBZLNVOR-OAHLLOKOSA-N O=C1O[C@@H](COc2ccon2)CN1c1ccc(C2=CCN(C(=S)CO)CC2)c(F)c1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DSVUDVLAJNLTJM-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CCNCC4)cc3nc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SDLKNMNZMKWPRF-UHFFFAOYSA-N COc1ccccc1/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +HMAVIXYAXWZRMO-UHFFFAOYSA-N CC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCC(C)C)n2)n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +LNTNQKJWQKAHGH-ZGQIBBEESA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCN(CCCN)CCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FZCUQHOERACGAC-LHKJIHSLSA-L CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O=C([O-])CNP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+].[Li+] chembl_34 4.0 4.0 gram-positive +MGOVGYGPKVRDAH-AVGAKGOGSA-L CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O=C(NCP(=O)([O-])N[C@@H](Cc1ccccc1)C(=O)[O-])OCc1ccccc1.[Li+].[Li+] chembl_34 4.0 4.0 gram-positive +OIHSIBMHBVXVJL-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=CCOCC3)c(F)c2)C(=O)O1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VOAGQFOLIGTJRE-QGZVFWFLSA-N Cc1cccnc1OC[C@H]1CN(c2ccc(C3=CCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGFVYPYFQCWLSX-CQSZACIVSA-N O=C1O[C@@H](COc2ccsn2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +QSWRXDIKIPSEBR-MRXNPFEDSA-N O=C1O[C@@H](COc2ccon2)CN1c1ccc(C2=CCN(CCO)CC2)c(F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AVWVZZWNUFDJTN-CRAIPNDOSA-N CS(=O)(=O)C[C@@H](O)C(=O)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 7.0 [] [] [] gram-positive +QBTNJNGOMGJBPT-UHFFFAOYSA-N CC(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MJGAQCCNDVZACD-UHFFFAOYSA-N COc1ccc(CC/N=C(\N)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VNXIKLORAFUUDN-CGCMJIOPSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GDBNRDHXTNRWNA-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)co1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +UYRGVXHRKXFYHU-WDXWKKCYSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CC(C)NC(C)C4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MMJSRXMXRDCUHD-UHFFFAOYSA-N COc1cccc(C/N=C(\N)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +GNJLYRUXIRGRTK-GZWIZCKXSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ATCYSRUSDQHBQY-NQWYALRPSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GVYOPGVBTFTTBR-QAPCUYQASA-N O=C([C@@H](O)CO)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZFVBZXLFBOQGBY-UHFFFAOYSA-N CCc1cc2c3c(N)nc(N)nc3ccc2n1C(CC)CC chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FYXMPQKBINCNCO-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCc3ccccc3Cl)n2)o1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +YKIIBXMMXBSTFV-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +IGCIDHRLRBSGJA-AGWJQUSNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OZSKBHLDNMFOHF-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +HUEGJGHLKUYWSY-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2ncc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GAZJHDHTGXBTAM-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2nc(CNC(C)=O)no2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DDIYLOUKIBZLIW-SQCBCDKRSA-N CCN1CCN(c2cc(=O)oc3c(C)c(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)ccc23)CC1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZFRSBXVDJVPXFC-GOTSBHOMSA-N NCCC[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NJXVRGIVVLVMKZ-VXKWHMMOSA-N NCCC[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)Nc1ccc2c(c1)CCC2 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BQTIRSVLDSAHIO-UHFFFAOYSA-N CC1COc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)nc3n21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NBVSCQRFEKBMMC-NAHYEVNQSA-N NCCCNCCNCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VHFGEBVPHAGQPI-LXKZPTCJSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DGLVMTWZETZWPO-UHFFFAOYSA-N CC(C)(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1 chembl_34 7.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZNHUFUZDUQRKBB-VXKWHMMOSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 chembl_34, spark 4.5 5.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +AQSQWBBBMGOYKW-JAJLNKBPSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AGJNQCMQNIGJMB-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2cc(CNC(C)=O)on2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XAOYZBMKDSETSQ-QPQVCHPCSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCNCCCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LKWGIXDCHVSBLN-ZGQIBBEESA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCCNCCCNCCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OSHCBUCMNNVBHF-KPJBVQRVSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCNCCNCCNCCNCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OIBZBXZGMFWHNU-VFIHPRCOSA-N NCCNCCCNCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GAADESKCNDMVAL-KBPBESRZSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(C(C)=O)cc3C[C@@H]12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AAAATQFUBIBQIS-IRXDYDNUSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3C[C@@H]12 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LPYCFIAKPVZMEV-CUAKUOCUSA-L CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O=C(NCP(=O)([O-])NC(C(=O)[O-])c1ccccc1)OCc1ccccc1.[Li+].[Li+] chembl_34 4.0 4.0 gram-positive +YVJAOORXDHZETP-CQSZACIVSA-N O=C1O[C@@H](COc2ccon2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 6.0 [] [] [] gram-positive +SVSIZLLWSVZYDD-CQSZACIVSA-N COC(=O)c1cc(OC[C@H]2CN(c3ccc(C4=CCOCC4)c(F)c3)C(=O)O2)no1 chembl_34 5.0 [] [] [] gram-positive +RFNQUVRLFXHSPF-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 chembl_34, spark 6.0 6.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WSISEVQVCUARDZ-UHFFFAOYSA-N Cn1ccc2c3c(N)nc(N)nc3ccc21 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GLSZWJSDLIPWMU-LQPFSZHUSA-N CCN(CC)CCN(CCCN)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QNSBEHMIVPKMFK-SWLSCSKDSA-N C[C@H](O)C(=O)N1CC=C(c2ccc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JGPAFRNIZOLSSS-CQSZACIVSA-N Cc1no[n+]([O-])c1OC[C@H]1CN(c2ccc(C3=CCOCC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +JLDJHHVHQVEVKQ-UHFFFAOYSA-N COc1ccccc1OCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GRGZUFOUSKCTMN-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3ccco3)n2)o1 chembl_34 7.0 [] [] [] gram-negative +QXBDFNCKAFALFM-ROUUACIJSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccccc4)cc3C[C@@H]12 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +XTULQCXWAHKNLE-DOMZBBRYSA-N O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](CO)OC3=O)cc2F)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YXDFKDLEMSYJPR-UHFFFAOYSA-N CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)CC chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XCRKSIOTRQFSBW-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3ccncc3)n2)o1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LQSWEPMMYMEJIF-DGYSRCKGSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FJDJIKCLJUFYFM-UHFFFAOYSA-N CC(=O)NCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZBDVTPRXALZLIJ-UHFFFAOYSA-N C=C1OC(=O)OC1(C)ON1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +WMJZYZPCLGVPJL-STPWOSLMSA-N NCCCN(CCCN)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QRRWRYBQQWWJOQ-OAHLLOKOSA-N O=C1O[C@@H](COc2cccnn2)CN1c1ccc(C2=CCOCC2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YXKHBWSBALYJFF-SNVBAGLBSA-N CS(=O)(=O)c1ccc(N2C[C@H](COc3nccs3)OC2=O)cc1F chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KIAKPGPGPQBKGW-XLIONFOSSA-N N#CCCS(=O)(=O)C[C@H](O)C(=O)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ODRIFHJCWLXUCA-REEOSCTQSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N(C)CCN(C)C)cc(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OGISCZLFMCWFQP-UHFFFAOYSA-N COc1cccc(CC/N=C(\N)Nc2nc(-c3cccc(CNC(C)=O)n3)cs2)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +LHXMXRIWVGNBTJ-UHFFFAOYSA-N COc1ccc(CC/N=C(\N)Nc2nc(-c3cccc(CNC(C)=O)n3)cs2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FOTZYKFNTUUUQZ-VMVYYESLSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCCNCCN)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KQEWSHIUUNDOKV-HOTGVXAUSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncnc4)cc3C[C@@H]12 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YHCNYPORDPPMLH-GGYWPGCISA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +SRWNFDFKOAHFIW-AJOUPPTJSA-O C[C@H](O)[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](NC(=O)[C@](C)(CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCNc3c(NC(=O)CCC(=O)NCCNC(=O)CCC(=O)OCOC(=O)N4CCN(c5cc6nc7c(cc6cc5F)c(=O)c(C(=O)O)cn7C)CC4)cc4cc(O)c(O)cc4[n+]32)CCCCNC(=O)[C@@H]([C@H](C)O)NC1=O chembl_34 5.0 gram-negative +QNMRZSAQEYBJNR-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCCc3ccccc3)n2)o1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +SLLUVPZBGOQTDP-VUJJVNCJSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BXXYOIUMECUDEB-LHKJIHSLSA-L CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.O=C([O-])CCNP(=O)([O-])CNC(=O)OCc1ccccc1.[Li+].[Li+] chembl_34 4.0 4.0 gram-positive +QIMQTGBSNFTRGA-YKLHVPETSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(N4CCNC(C)C4)cc(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NNNLFGJHIHGHAH-UHFFFAOYSA-N CCn1c(C(C)C)cc2c3c(N)nc(N)nc3ccc21 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KKNSTAMXNFGWDI-NSIWBACRSA-N CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PAWOZKCXMQSCHN-ZUJCEDOUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LCUVLRBXAYPILL-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)c2)co1 chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +DBUSQGMOTFHJJI-LQPFSZHUSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)N1CCNCCNCCNCCNCCNCC1)NC3=O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LBEILEIHUXTGHJ-CQSZACIVSA-N CN1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ANRAWEIDGPGAHN-OAHLLOKOSA-N O=C(CO)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TWPUKHJACMUQAZ-IUODEOHRSA-N C[C@@H](O)C(=O)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SJMJLEDRVOWIJK-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(OCC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1 chembl_34, spark 7.0 5.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MRSHJFIKDRGPSC-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3ccccc3NC(C)=O)n2)o1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +HJYJXJULAXJDRS-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2cc(C)c(CNC(C)=O)o2)cs1 chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +OHUDLADFADPXEC-PSQBJGIYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 6.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PYMQAGVBKLHVNE-UHFFFAOYSA-N CSCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FNSHPAQYNRRQCR-UHFFFAOYSA-N CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)c2n3CCS2)CC1 chembl_34 6.0 7.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NJHBKDTVUFJXGW-BDBAQCTKSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@]3(C)NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@H](C(=O)O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)C1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UEUUFSPJVGKYAA-QGZVFWFLSA-N Cc1ccnc(OC[C@H]2CN(c3ccc(C4=CCOCC4)c(F)c3)C(=O)O2)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PAKMUOFMBAPGIG-CQSZACIVSA-N O=CN1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BPOMCFNQRHWKEF-QAPCUYQASA-N CC(=O)NC[C@H]1CN(c2ccc(N[C@@H]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C3)c(F)c2)C(=O)O1 chembl_34, spark 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PEHGSOABNCOXTN-UHFFFAOYSA-N COc1cc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +DDUGCXRIJMLBFH-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3ccccc3)n2)o1 chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +QUEFOCYBVWWTRE-UHFFFAOYSA-N COc1ccccc1CC/N=C(\N)Nc1nc(-c2csc(CNC(C)=O)n2)cs1 chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +DAYVDLPEBYNJOV-XAMJKTSOSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NCCN1CCCCNCCCC1)NC3=O chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LVWDIUGPVNQJHS-WAMUADQUSA-N NCCNCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 7.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OSLNLORLIWUNRI-UHFFFAOYSA-N CN(C)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FNNPFNDZIMUNOD-FUKCDUGKSA-N O=C(O)c1cn(C2C[C@H]2c2ccccc2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +IEGMITBSGQEERT-PXDATVDWSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](CC(=O)c4ccc(O)c(O)c4)cc3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +ONVGXRGLQXPEDU-ATIYNZHBSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CC(=O)c5ccc(O)c(O)c5)cc4)CS[C@H]23)cs1 chembl_34 6.0 7.0 gram-negative +GIVUNOYVRYOCFE-ARPQJKGZSA-N CCCn1cc(C(=O)[C@H]2NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CCCCN3C(=O)[C@H]([C@@H](C)CC)NC2=O)c2ccccc21 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JKPUKCNQAPZRSS-UHFFFAOYSA-N O=C(OCc1ccccc1)c1cnccn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LRHSLJJUYGHDFW-UHFFFAOYSA-N O=C(Oc1ccc(F)cc1)c1cnccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JNLKAKSVQSMYFQ-ZBMCDQSXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 gram-positive +OFKRIHPYBKZGFK-JKSZFRQWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CRPKIIITBKQQIJ-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4F)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PVOJBWXSEVHOGU-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCCCC1 chembl_34 6.0 4.0 ['Carboline alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +GCDRHQXDOFPHAI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC4(CCN(C)C4)C3)c(F)c21 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +RYQSZLBAAXBMHA-NFJWQWPMSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H]4CC3CN4)cc21 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RUPKETXHWQBOLZ-PPHPATTJSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)cc21.CS(=O)(=O)O chembl_34 7.5 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NBCWFPOWCBKGDN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(O)c(F)c(N3CCNCC3)c(F)c21 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +WHDDAPFCFAYDDD-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(N4CCCC4)c(F)cc3c1=O)S(=O)(=O)CC2 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UQJAQNVEZDKSNG-UHFFFAOYSA-N CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UEPSDGFWYKNVLQ-UHFFFAOYSA-N CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 chembl_34 6.0 [] [] [] gram-positive +FXMYJVHJNXWOLM-KCROXVCKSA-N Cc1coc(CN2C[C@@H](C)O[C@@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C5(C=O)CC3C=C(C(C)C)[C@@]45C(=O)O)[C@@H](O)C2)c1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XZTOJSZITMEHDB-UHFFFAOYSA-N CC(OC(=O)c1cnc(Cl)cn1)c1ccc(Br)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KPDDSWDGXOWSGU-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cn5ccsc5n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Pyridine alkaloids', 'Simple amide alkaloids'] ['Nicotinic acid alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +SMUITYSTPAZSGV-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5cccc(Cl)c5s4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KNBGGQZOOWDCFX-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4nccc5ccccc45)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YQTAVNSCHISTNW-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCC(F)CC1 chembl_34 6.0 ['Carboline alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +NXDQXTQCBFXVAM-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCNCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LWHWQUHEUAZWEZ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O chembl_34, spark 5.0 7.0 [] [] ['Alkaloids'] gram-negative +LJMKHKGSIAXBTJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(F)C3)c(F)cc2c1=O chembl_34, spark 5.5 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DYLWZBRISXVESV-UHFFFAOYSA-N COc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)cc32)cc1 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +URUIHHOMCWZUOL-UHFFFAOYSA-N CCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZNUMNGMYZFVGFF-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(Cl)c(N4CCOCC4)cc3c1=O)SCC2 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +APPOMNVMQFBAPD-MRPDXYCZSA-N C=C(Cl)CN1C[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](OC)C1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +TWIIRMSFZNYMQE-UHFFFAOYSA-N COC(=O)c1cnccn1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +OFWXMCXGANWSRI-UHFFFAOYSA-N CC(C)COC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MIQWYMLQBHBWTP-UHFFFAOYSA-N CCC(C)(CC)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CRBOSZMVDHYLJE-UHFFFAOYSA-N COC(=O)c1cnc(C)cn1 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +IKZMXVGFJSOCIJ-YRTKLPCISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 gram-positive +ZIUBTSAUIIDTJL-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCC(F)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HJAAMNAKGZLYDD-FJYJDOHQSA-N CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4C[C@@H]3CN4)nc21.Cl chembl_34 6.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +YQWACPXTKVZQRM-UHFFFAOYSA-N NC1CCN(c2cc3c(c(O)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +FCONEOCTYUVTEG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AFDWAESFGVNKMQ-UHFFFAOYSA-N O=C(O)c1cn2c3c(cccc3c1=O)SCC2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LVKLYHZOKJLNSO-UHFFFAOYSA-N O=C(O)c1cn2c3c(cccc3c1=O)S(=O)(=O)CC2 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +QCKOURFDEKGVRP-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(N4CCN(CC(F)(F)F)CC4)c(F)cc3c1=O)SCC2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VUSCVHCFWRPBAB-UHFFFAOYSA-N CCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 chembl_34 6.0 [] [] [] gram-positive +QNBGHPGDSDIADX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O chembl_34 4.0 5.5 [] [] ['Alkaloids'] gram-negative +PWKCYVTVYQASDE-AMMQHNEISA-N C=C(Cl)CN1C[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)C1 chembl_34 5.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PMCWKCRIYQJLKT-UHFFFAOYSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(F)cc(F)c4)c3c2F)CCO1 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +HVVYCXYNSSYJOR-UHFFFAOYSA-N CC(C)(C)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MMZJTXQKKXWWSO-UHFFFAOYSA-N CCCCCC(CC)OC(=O)c1cnc(C)cn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SXYGAHGYNQFMLI-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cccnc4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DKZXHUJLZFGWIW-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5oc4=O)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NWIPAIBEMKANGR-UHFFFAOYSA-N CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +ZEKZLJVOYLTDKK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 chembl_34, spark 6.0 6.5 5.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GTFYODRYQGFYOH-UHFFFAOYSA-N CC1CN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 chembl_34 7.0 8.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +WPRPIGBLEMXRCK-UHFFFAOYSA-N CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 chembl_34 6.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LMUDJLJZEQNSLB-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(N4CCN(Cc5ccccc5)CC4)cc3c1=O)SCC2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MFVHJWVSCJMZQA-UHFFFAOYSA-N CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 chembl_34 6.0 gram-positive +SUQGQJYDXOWBIE-HKQDJTPASA-N C=C(Cl)CN1CC[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)C1 chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +LQVRBMBRWLQPAC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOC(CN)C3)c(F)c21 chembl_34 6.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JUURHIXPYHPSHC-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc5ccccc5c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XUNGACAFCAVDMG-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5cc6c(cc5s4)OCO6)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AKBNQUGXOSBNBK-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCc1ccccn1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PMUSWIKHMJHQCT-UHFFFAOYSA-N CN(C)CC(C)(C)CNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cn1C chembl_34 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +KZAYBQCSQKDCIQ-QUUNXCOLSA-N CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H]4CC3CN4)cc21.Cl chembl_34 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BSTXFOJOYQKMMX-HZMBPMFUSA-N C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)CF)C[C@@H]1N chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZKOJBMTYCOSBNX-UHFFFAOYSA-N CCNCC1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3CC)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XJDCVXNXLXSSQA-UHFFFAOYSA-N CC1COc2c(N3CCC(N)C3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XPEKUXDTZAPOHF-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC(C)N1 chembl_34 6.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +JOHZPMXAZQZXHR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 chembl_34, spark 4.25 6.0 [] [] ['Alkaloids'] gram-negative +FKRUTTDIMYBMQC-UHFFFAOYSA-N CCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 chembl_34 5.0 [] [] [] gram-positive +BMCQLXHGAFBIBF-UHFFFAOYSA-N CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 chembl_34 7.0 [] [] ['Polyketides'] gram-positive +VGDGBMXDKZEVTF-YDCWOTKKSA-N O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1 chembl_34 4.5 gram-negative +HWYVSKGWENBBBO-IDSWSEBSSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCOc2ccccc2)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CWGUZPQPISQBPV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 chembl_34 6.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RITMQKSMSILIEZ-XIBOXLSCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CN)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HVUSLLBOIUBZPU-UHUSNNNKSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CO)N(C)C(=O)[C@H](C2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SBDICZBANQFXSD-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +ZZKLKQJWXLZCIJ-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4nsc5ccccc45)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +GJYYKQQBIMRLPA-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NWUFNDWKJTUOIY-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCCN1CCCCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LUSQNQNMXMFIJP-UHFFFAOYSA-N CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC(C)N1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RYOCPVDVAHIDDJ-CBVZESEGSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)NC1NC(=O)NC=C1F)C(=O)O chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +SIXCQLMRDOZHSO-UHFFFAOYSA-N CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +CAYKPDOPNHVIFD-UHFFFAOYSA-N CS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 chembl_34 3.0 [] [] [] gram-positive +NUPMLVUAXAEJSG-HYBUGGRVSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](Cc4cc(O)c(O)cn4)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.0 6.0 gram-negative +NIPZZXUFJPQHNH-UHFFFAOYSA-N O=C(O)c1cnccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LFHPBKSIDBMEPR-UHFFFAOYSA-N CCCCCCCCCCCCCCCOC(=O)c1cnccn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IEHCYLTYQKSGFG-UHFFFAOYSA-N CCCCCCCCC(CC)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SQCFOAWROYZSCB-UHFFFAOYSA-N CCCCCC(C)(CCCCC)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZHPIUVNWFCMHKG-UHFFFAOYSA-N CN1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5sccc5Cl)cn4C)cn3C)cn2C)CC1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +XFMCUQXRDWFCCY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC4(CCCNC4)C3)c(F)c21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VSNQDYRNEQASEM-FJYJDOHQSA-N Cl.O=C(O)c1cn(C(CF)(CF)CF)c2nc(N3CC4C[C@@H]3CN4)c(F)cc2c1=O chembl_34 4.5 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ZDKSENNLTATDBJ-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Br)cc2)CC1 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CSQVBMSEOLWQFW-VRFIERSRSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)c2ccccc2[N+](=O)[O-])NC1=O chembl_34 7.0 fungi +SUWIMJYUHRRXMN-RGLBQOMHSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(CC)c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FXJOTWLLDJYKAG-UHFFFAOYSA-N O=C(O)c1cnc(Cl)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BMHUQVBZSRSZFG-UHFFFAOYSA-N CCCCCCCCCCC(OC(=O)c1cnc(Cl)cn1)C(C)(C)C chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DAYPZACBUSYCEQ-GSHCQLSTSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NYMXEEYDKNDFED-CIVZPHJOSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +IRXPFAHQOUAGGG-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCC(C)(C)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XZSUYNSXCWZUAL-UHFFFAOYSA-N CN1CCC2(CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IRJFVBUFFFHKDU-UHFFFAOYSA-N CCN1CCC2(CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(CC)c4c3F)C2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PNHCXCTWESNAEJ-UHFFFAOYSA-N CCNCC1CCN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PPYWPBXXRHMCBO-KEKNWZKVSA-N CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)COC21 chembl_34 5.0 gram-negative +BNFGNYHDNXFSFB-UHFFFAOYSA-N CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(OC)cc2)c1 chembl_34 3.0 [] [] [] gram-positive +XKOJSNSYYZNIBO-NRBWTFABSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)CN(Cc4cccs4)C[C@@H]2O)[C@]13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZYXITEIAWTZTHM-UHFFFAOYSA-N CCCCCCCCC(C)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZJJIKMBVUBDXPN-UHFFFAOYSA-N CC(C)(OC(=O)c1cnc(Cl)cn1)c1ccccc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HVKRDVWLTZLNHZ-MIJUZMFWSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +JNLTUCBSSKDNIJ-UHFFFAOYSA-N Cc1nnsc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1 chembl_34 5.0 ['Carboline alkaloids', 'Imidazole alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +KRVHIFVDRMAFRU-UHFFFAOYSA-N Cc1cccnc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1 chembl_34 5.0 ['Carboline alkaloids', 'Pyridine alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +SIQQDHZFMHUKPC-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc5cc(C(F)(F)F)ccc5c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NKIPHUZWZLAJBI-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cccc(F)c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DIPMYZYJRMTQNH-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC4(CCNC4)C3)c(F)cc2c1=O chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +RTNANELTCWYRJO-UHFFFAOYSA-N CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21.Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +FEUZUMDTFKGIID-FVGYRXGTSA-N CC(CF)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)nc21.CS(=O)(=O)O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +YVWRTSXSFUXOJP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(O)c(F)c(N3CC(C)NC(C)C3)c(F)c21 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DUMMQBUJXHKYPT-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC(O)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXFQIJXRPGQLMG-URBRKQAFSA-M COCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)Cc3ccccc3)(OC)[C@H]2OC1.[Na+] chembl_34 4.0 gram-negative +NZQGVDOVDKGZEF-YDCWOTKKSA-N O=C1NC(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])o2)S1 chembl_34 5.0 gram-negative +FFPFLWOTDZJRGC-ZPWBSXKWSA-N C=CCN1C[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)C1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KRFSALMSGZXWCL-UHFFFAOYSA-N NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +RLYHKBAOVOYIHN-UHFFFAOYSA-N CC(C)(C)C(OC(=O)c1cnc(Cl)cn1)c1ccccc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RLMLFADXHJLPSQ-GKUVLGOWSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +XOJKCJFUGRMMCA-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc5cc(F)ccc5c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JDGJXKRLLUPBIT-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCC(O)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LIEVRCWTSGGDMG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC4(CCCN4)C3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +WAASECOZUOUCTG-PEVUIOCQSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)NC1NC(=O)NC=C1F)C(=O)O chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LBRLVPLBEKGMOJ-ZFNKBKEPSA-M CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+] chembl_34 6.0 gram-negative +SMJXOKRLHGVMGZ-HMXGFWOISA-N C=C(Cl)CN1C[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)[C@H](F)C1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IEVZGTIIJVLPRE-YVHAWAGASA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cn(OC)c3ccccc3c2=O)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JMMPUTVKLCAIID-LAFGWOFKSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2Cl)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JPJYOPNEGMWFJL-RVNUKJHSSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2N2CCCCC2)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MZEQGCWYBHTLSI-UHFFFAOYSA-N CCCCCCCC(OC(=O)c1cnc(Cl)cn1)C(C)(C)C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DNJJDEKLESZQTC-UHFFFAOYSA-N CCCCC(OC(=O)c1cnc(Cl)cn1)c1ccccc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LXYHQVGSKNMMMG-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc(Cl)c(Cl)s4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FIGWJGGQVLYJSP-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCc1ccccn1 chembl_34 5.5 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HPXOCCUJZFFMED-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C(F)F)C3)c(F)c21 chembl_34, spark 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QETFYFHDHQIYIL-UHFFFAOYSA-N CCNCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +PVEJGMQLRSFBKT-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCSCC3)c(F)cc2c1=O chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BMPCPBMSFXTVEE-UHFFFAOYSA-N CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 chembl_34 7.0 [] [] [] gram-positive +ISJDLOTYIAYVNO-GRCBFMFLSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)CN(CCC(F)(F)F)C[C@@H]2O)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +FREXYXXOYJEUAY-NAXKUPTJSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](O)c2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +RYQFRBWYXVYRRQ-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccco4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LIBMUEXZRDULDC-UHFFFAOYSA-N Cc1c(-c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)oc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AGUKIRBVIBSWFH-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cc4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NAQLGKZBAXHQNV-UHFFFAOYSA-N CN1CCN(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc6ccccc6cn5)cn4C)cn3C)cn2C)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DLCZQZFNMPTEOG-IYPAPVHQSA-N C[C@H]1C[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(CF)(CF)CF.Cl chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +FFGTWOOAZSQXPJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(Cl)c21 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LCUACQPMBPZKPN-UHFFFAOYSA-N CCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LPQZKKCYTLCDGQ-WEDXCCLWSA-N C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34, spark 4.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KDZTYCCPDHHCCV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCOC(CN4CCCCC4)C3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SKDBLWPQPQADFN-UHFFFAOYSA-N CCCCCCCCCCOC(=O)c1cnc(F)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WPZZGHXGJPWBBD-UHFFFAOYSA-N CCCOC(=O)c1cnc(C)cn1 chembl_34 5.5 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +SCMFDLJANPJUPW-RQCIRJHXSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +BNIIRCKEWQYPGW-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)s4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +AIPOIGFQBBZGDS-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cc4F)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DHQPKBZHHIDWLS-UHFFFAOYSA-N CC1COc2c(N3CCC4(CCN(C)C4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +WMBOAKQNDNQZJY-UHFFFAOYSA-N CC(CF)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +NFPBEEDXIKGZBL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(C)=O)CC3)cc21 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +RSQVIMLIVULNSI-UHFFFAOYSA-N CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CCN1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IEOHIDQQDNWCFH-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc3c(c2)OCO3)CC1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZOABSWUTZJXIDT-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(N4CCN(C(=O)C(F)(F)F)CC4)cc3c1=O)SCC2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GDHYEWORHPLARN-UHFFFAOYSA-N Nc1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 chembl_34 5.5 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +BHYPIIUJEQHYIP-YWVQAIGBSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WJWIJCORWCWBFU-UHFFFAOYSA-N CCCOC(=O)c1cnc(Cl)cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AYDIWMDKUSCJPN-UHFFFAOYSA-N O=C(OCCc1ccccc1)c1cnc(Cl)cn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VOXJTPFBZGDKOA-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cccc(Cl)c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ISUQRVUBWUHZDD-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCSCC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HHPPHVMMUNQJMH-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNC(CF)C3)c(F)cc2c1=O chembl_34, spark 6.5 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FMIGMPZPCRMGJC-PPHPATTJSA-N CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)cc21.CS(=O)(=O)O chembl_34 7.5 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BDXVKKQMNCIVIB-UHFFFAOYSA-N CC(=O)OC1CC(c2ccc(F)cc2)N(c2ccccc2)O1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MQHPHNQONFNOLH-BNNNZAJHSA-N COc1ccc(CN2C[C@H](OCC3(C)C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC3C=C(C(C)C)C4C(=O)O)C[C@@H]2C)cc1 chembl_34 6.0 [] [] ['Terpenoids'] fungi +CFKGDFQQELWOHA-UHFFFAOYSA-N CCOC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KBQFPCWXERWJIE-UHFFFAOYSA-N CCCCCCOC(=O)c1cnc(Cl)cn1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZEDWVEPEASFBCH-UHFFFAOYSA-N O=C(OCc1ccc(Br)cc1)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CFSVXJIFWLIWRG-CIVZPHJOSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +LXIAZYCBIUTLMY-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccccc4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 4.0 ['Carboline alkaloids', 'Imidazole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +PKBCHWWFNGSWAA-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +NUFCCIBBZSLXKV-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cnc5ccccc5n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JYTKRJQLAIQQAH-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc(Cl)c(Cl)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MUEVFTPBXALGJE-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc5cc6c(cc5c4Cl)OCO6)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +OVFQFYHAXNZRCO-UHFFFAOYSA-N COc1ccc(-c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)cc1 chembl_34 6.0 ['Carboline alkaloids', 'Imidazole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +SRHAHXLYOJHQCI-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +RINJMYOXTKQGTE-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NUWOTXUQONLSLU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21.Cl chembl_34 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KNHLHFDFFDCJJR-NXEZZACHSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H]4C[C@@H]3CN4)nc21 chembl_34, spark 7.0 7.25 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +VVDWMIBWDRTATF-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CCN1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SCRRRAHTZXZJNN-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(N4CCCC4)c(Cl)c3c1=O)SCC2 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KHJUQCTWNGBCIS-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(Cl)c(F)cc3c1=O)SCC2 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WMKXGDYHOKNPHB-UHFFFAOYSA-N CN1CCN(c2cc3c(=O)c(C(=O)O)cn4c3c(c2Cl)SCC4)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PDWZXKVHWRCIRV-QNYIIZHJSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2C[C@H](C)N(Cc4ccc5c(c4)OCO5)C2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DFNWMUCBYQDFII-UHFFFAOYSA-N O=C(OCc1ccccc1)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GFMWUNJKGYNNGY-UHFFFAOYSA-N CCCCCCC(C)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GGJUVEWOHIKZRU-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4csc(-c5cccnc5)n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SKNPLWUMZRBLDO-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sccc4F)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +HHNKCZSTTZTBGC-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sccc4C#N)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 gram-positive +KSJDPNQRSBNBNM-UHFFFAOYSA-N CC1COc2c(N3CCC4(CCN(C)C4)C3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CRNDXEVHWDPJSJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNCC3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +YMSUBEGIIOJLIJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCC(N)C3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +FWCGIRPBQRJEOS-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCCC3)c(F)cc2c1=O chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YFZNYSQHTAWYHR-UHFFFAOYSA-N CCOC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JIGJZNBMKXUZON-URBRKQAFSA-M CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(CSC)CO[C@@H]21.[Na+] chembl_34 4.0 gram-negative +BZYGHCFNPZETJE-UHFFFAOYSA-N CCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 chembl_34 6.0 gram-positive +UDAQSCZCHRVPLW-UHFFFAOYSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CCO1 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AJXKSIFKBFJSQB-UHFFFAOYSA-N CCCCCCCOC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CCOLHNQBJDUNIC-ZTQNXGPISA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](O)c2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +RLMLFADXHJLPSQ-BRIONJOASA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YJLQKHOMIJDGBW-ZQPZHLPNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 4.0 gram-positive +UBMPOQWICALJOC-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccncc4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RPPVJVCQOYZPGW-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCC(F)(F)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUFOHOWDFRHGTM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(C)NC(C)C3)c(F)c21 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +SLMOCLOHSULBSH-UHFFFAOYSA-N CCNCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +DEJGCGNKXKHKQV-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(N4CCOCC4)cc3c1=O)SCC2 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WUGGIHLNGYTZLH-UHFFFAOYSA-N CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DLDIMRPCSSOURI-FSEFZYNFSA-N C=C(Cl)CN1C[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](OC(C)=O)C1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +WSPZAXPNRNZYQV-SOJMTTIHSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(Br)[nH]c3ccccc23)NC1=O chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +COHJZGKOHBXAED-UHFFFAOYSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CCO1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CCJOVJDRUNEJHU-UHFFFAOYSA-N Cc1cc(C(C)(C)C)c(OC(=O)c2cnccn2)c(C(C)(C)C)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VFOJQQSCGUTWAN-UHFFFAOYSA-N CCCCCCC(C)(C)OC(=O)c1cnc(Cl)cn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JRDOQWKHRPBWSX-UHFFFAOYSA-N CCCCCCCC(C)(CCCC)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SFYHVWVOKMBLIS-UHFFFAOYSA-N CCCCCCOC(=O)c1cnc(F)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SNJWSUZHJOOMQO-XESHEPDNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CC#N)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 gram-positive +ZODRCAXZRUKQLT-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4nsc(Cl)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +LSVYZJUDHOQCPT-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5n4C)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RJUMLLOLJXPKIX-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GDDMQJDDBROGAC-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QSRCZMBOUYHHKQ-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FQXFVKLBRRZUOX-UHFFFAOYSA-N CCN1CCC2(CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4CC)C2)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GOQMLVCAKGZQKN-UHFFFAOYSA-N CC1COc2c(N3CCC(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZWDJIADZMHUBEZ-UHFFFAOYSA-N O=C(O)c1cn2c3c(ccc(C(F)(F)F)c3c1=O)SCC2 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VRWPNXAVGNSXOJ-UHFFFAOYSA-N CCCCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 chembl_34 6.0 gram-positive +FNNPFNDZIMUNOD-NYRJJRHWSA-N O=C(O)c1cn(C2C[C@@H]2c2ccccc2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DOWJPOYFRVYGRS-YDDSJVMJSA-M CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 8.0 7.0 gram-positive +XUBDTLCSZSRJDL-CBTDDSDLSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)CN(CCC4=CCCCC4)C[C@@H]2O)[C@]13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ISYYOEHRVDZELX-CQPIWTLLSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)CN(Cc4ccccc4Cl)C[C@@H]2O)[C@]13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ULUOQJZBQQYACN-UHFFFAOYSA-N CCCCCCCCCCCOC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VOHALDDSFQVBOL-RQCIRJHXSA-N CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +XVYIRUXNADYXTE-JHJQEIAQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CNC(=O)OCc2ccccc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UBSIAGGMQSLQLX-CFMLXYNASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DFMKZDKGXKXYAZ-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cccn4C)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 4.0 ['Carboline alkaloids', 'Imidazole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +IIYZDUQPUNXSQY-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccoc4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Imidazole alkaloids', 'Simple amide alkaloids'] ['Histidine alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +PMKGIFMZOZJODU-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc5cccnc5n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BNOJTSQWIQQSFJ-UHFFFAOYSA-N COC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc6ccccc6cn5)cn4C)cn3C)cn2C)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QAJCKEBMJSQGHD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(C)NC(C)C3)c(Cl)c21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XOQUBKJAKHMBGY-UHFFFAOYSA-N Nc1c(F)c(N2CCNCC2)c(Cl)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IJUBUDOIXMHFJX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c(F)c(O)c2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +XYPRKLHPKBHNCI-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cccc(F)c2)CC1 chembl_34 5.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DBIHYJYBNOCDLD-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)CC1 chembl_34, spark 7.0 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FUNAJUKSQGNBPN-PPPUBMIESA-M CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(C)CO[C@@H]21.[Na+] chembl_34 4.0 gram-negative +UPEVQGDNJQUAMM-UHFFFAOYSA-N CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 chembl_34 6.0 gram-positive +BLYVNVFYRYRRBH-CJFMBICVSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](C(=O)NNC(=O)c5ccc(O)c(O)c5)cc4)CS[C@H]23)cs1 chembl_34 6.0 7.0 gram-negative +LIUCVMVLFUFCLM-SECBINFHSA-N COC1=CC(=O)N(C(=O)[C@H]2CSC(CNC(C)=O)=N2)C1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +XGSYZQWPDOWCHU-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCOCC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FHJKCFNPRSJSNU-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCOCC3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +FILLHKHFFGZTMG-UHFFFAOYSA-N CCCCCCCCCC(C)(C)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AKDMTJUKWYGDSY-UHFFFAOYSA-N CCCCCC(C)(CCCC)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IROOJMADEFUTMU-UHFFFAOYSA-N CCCCCCC(C)(CCCCCC)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OJSIPUSAMRJSND-UHFFFAOYSA-N COC(=O)c1cnc(F)cn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GIGJYVWJODXLEM-HWTKNHNFSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(OCC3CCCCC3)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +DIWCPSAHOGOCJL-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5o4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FUNZKFCUGFMWDN-UHFFFAOYSA-N Cc1ccsc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +AZSPMZBYCJATQK-UHFFFAOYSA-N COc1ccsc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZGVUNMXEMICPBC-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCCCC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VASXYAROFSULML-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CF)C3)cc21 chembl_34, spark 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LXHNLJAYAKYENR-ACMTZBLWSA-N CS(=O)(=O)O.C[C@H]1C[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)CF chembl_34 7.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MWCNXHXLMUQHCC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(Cl)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BJUDJYXQSBLEIA-UHFFFAOYSA-N CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 7.0 8.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +URXJABSIYDEKKS-UHFFFAOYSA-N CC(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JWWKYHAJBGQFED-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1=O chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ABYALODWPFRPCU-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(N4CCNCC4)cc3c1=O)SCC2 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KKCDZANKSGGIRF-NTKDMRAZSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](C(=O)NNC(=O)c4ccc(O)c(O)c4)cc3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +URUGKZFZJRVDQS-UHFFFAOYSA-N FC(F)(F)c1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 chembl_34 6.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +JOEFCJNIMVZMKZ-UHFFFAOYSA-N FC(F)(F)c1nc(-c2cc(Cl)cc(Cl)c2)c[nH]1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ROBAXPRNYAYVIZ-WAMWULEHSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2C[C@H](C)N(Cc4ccccc4)C2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZBLZGQQPQAADMV-UHFFFAOYSA-N O=C(Oc1c(Br)cc(Br)cc1Br)c1cnccn1 chembl_34 4.0 [] [] [] acid-fast +RJPKAXNGORTEDK-UHFFFAOYSA-N CCCCCCCCCC(C)OC(=O)c1cnc(Cl)cn1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BDLVIFVDWOFRJO-UHFFFAOYSA-N O=C(OC(c1ccccc1)c1ccccc1)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KBJMKCCHXIKTEM-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cnc(O)c(Cl)c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SPARRVNLTHLHNS-UHFFFAOYSA-N COc1cc(Cl)ccc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +OHOBCVDKDAMDNY-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cn1C chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DAUQIWGEPVCCFO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC4(CCN(C)C4)C3)nc21 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PQVBHERLWJMPPV-PPHPATTJSA-N CC(CF)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)cc21.CS(=O)(=O)O chembl_34 6.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NNSFXFDYEJMPKU-UHFFFAOYSA-N Cl.O=C(O)c1cn(C(CF)(CF)CF)c2nc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +RJHHMCSQBDGMJM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNCC3)cc21 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BNWDHRLXXHXQIF-UHFFFAOYSA-N CC1CN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +PRTFJDITJGKEHG-UHFFFAOYSA-N NC1CCN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +BLUPISOXRZXFSR-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCCCC3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VXJGEYCLYRSZFR-UHFFFAOYSA-N O=C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CCN1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GXFCQEKUIXNUFP-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(N4CCN(CCO)CC4)cc3c1=O)SCC2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WZIMNNIBMNKORV-IXKLIVBYSA-M CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)COC21.[Na+] chembl_34 6.0 gram-negative +FUZQAUGPDJGWHW-FDFIAHIDSA-M CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +DHGUPTIQAOZPIX-DEHURFDWSA-N C#CCCN1C[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)C1 chembl_34 4.5 [] [] [] fungi +JWOGUUIOCYMBPV-GMFLJSBRSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NNBXDNKGOREQPD-UHFFFAOYSA-N CCCCc1ccc(-c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)nc1 chembl_34 5.0 ['Carboline alkaloids', 'Pyridine alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BRYBEYYSGAJZOT-UHFFFAOYSA-N Cc1cnc(-c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)cn1 chembl_34 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +ZLMCVYREPUEHSC-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc5cc(F)c(F)cc5c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DHFVWXLMPCSJLZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNC(C)C3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NVPPSZIGGRCBDA-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(F)cc3c1=O)S(=O)(=O)CC2 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +XJUGMOONBMESFM-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(N4CCCC4)c(F)cc3c1=O)SCC2 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +OHZAUIQSIDAXOV-XKELZNELSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)c2c[nH]c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BKERBNJDMNZVQG-UHFFFAOYSA-N CCCCOC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VMRINXMOIWPUDT-UHFFFAOYSA-N CCCCCOC(=O)c1cnc(Cl)cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JTPPPYQHLGKHLN-UHFFFAOYSA-N CCCCCCC(CCCC)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DNTNRKCCPBOWEL-UHFFFAOYSA-N CCCCCCC(C)(CCCCC)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +STDZGQIIHAQGJO-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AJMZRKBHIZEFKA-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccccc4F)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WDTVBXDYXNYKEX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC4(CCCN4)C3)c(F)c21.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WKVVYRZMWYSSAM-FVGYRXGTSA-N CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)nc21.Cl chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +FMQHVYXATGUMFB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)c(Cl)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KUSJKQDJIOUBCJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(O)c(F)c(N3CCNC(C)C3)c(F)c21 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +QYLQRAKINCNQRM-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FNXHVYLEWOFJMP-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2)CC1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WBECOYWSSJAXJO-UHFFFAOYSA-N CN1CCN(c2cc3c4c(c2)c(=O)c(C(=O)O)cn4CCS3)CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AKAZQEXDNHXVCP-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(N4CCSCC4)c(F)cc3c1=O)SCC2 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FUWGODCTKQFVNW-UHFFFAOYSA-N CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 chembl_34 7.0 [] [] [] gram-positive +FXRICUFKFAVNCF-UHFFFAOYSA-N CS(=O)(=O)c1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 chembl_34 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +VQQNQKXWJMRPHT-GMLCBOFYSA-N COC1=CC(=O)N(C(=O)[C@H]2CSC(C(CO)NC(=O)c3csc(/C=N/O)n3)=N2)C1 chembl_34 5.0 6.0 ['Thiazole alkaloids'] ['Serine alkaloids'] ['Alkaloids'] gram-negative +XDKIIJAVVREZPB-SEEOCOAYSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)c2ccc3c(ccn3C)c2)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +XFECWQXKZQMXOX-UHFFFAOYSA-N CC1COc2c(N3CCOC(CN)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +YEICWSGOOMMNKQ-UHFFFAOYSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCCO1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +KUERTDDAWWFNPJ-UHFFFAOYSA-N CCCCCCCCCCOC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QIFJXGWOBHYSGL-UHFFFAOYSA-N C=CCOC(=O)c1cnc(Cl)cn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OEAMDVTZMRFQTQ-UHFFFAOYSA-N CCCCCCCC(OC(=O)c1cnc(Cl)cn1)C(C)C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NTNBBESHFPEGKT-UHFFFAOYSA-N CCCCCCC(C)OC(=O)c1cnc(F)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XIVUGOWDJWBGHM-VQGILQLGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CCCCO2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UHXZUYPEUROCHO-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cn5cccnc5n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids', 'Imidazole alkaloids', 'Pyridine alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +QQTBUWPOLIQGGM-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc5cnccc5n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BHAOVQZPHHFHMY-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +CMOOUXMCHLQSCO-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cn1C chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +NVVIXKGACSGLKH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC4(CCNC4)C3)c(F)c21 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +NARYODUKQAMSOV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC4(CCNC4)C3)nc21.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SUELZMVHSJHELN-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2Cl)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +YDCDVKGBYXKGGH-UHFFFAOYSA-N Nc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ONULECUCPWUHHR-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(N4CCCC4)c(F)cc3c1=O)[S+]([O-])CC2 chembl_34 5.0 5.0 gram-positive +JYBRUNUESWQLKD-CJFMBICVSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](C(=O)NNC(=O)c4ccc(O)c(O)c4)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 7.0 gram-negative +ZMBMHJCPMPJGIS-OOJMFANKSA-N COc1ccc(N2C[C@@H](C)O[C@@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C5(C=O)CC3C=C(C(C)C)[C@@]45C(=O)O)[C@@H](O)C2)cc1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +LBBKJTXVRSRGQS-UHFFFAOYSA-N CCCCCCCCCCOC(=O)c1cnccn1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HYNWTJRNEHBKEA-UHFFFAOYSA-N CCCCCCCCOC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FWCNZZHMKBQNLO-UHFFFAOYSA-N CCCCCCCCCOC(=O)c1cnc(Cl)cn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KMIXNIIKVYYNPA-UHFFFAOYSA-N CCCCCCCCC(C)(C)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MWDHHFCRLCUIMN-UHFFFAOYSA-N CCCCCCC(C)(CCCC)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VNOCDCVYWOCLKG-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc5cc(Cl)sc5c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NXPFFJGYQCLDMY-UHFFFAOYSA-N Cc1ccc2c(Cl)c(-c3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCN6CCOCC6)n(C)c5)n(C)c4)n(C)c3)sc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ODOHDRIWJSPECP-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +FSBAHOINEVCULC-UHFFFAOYSA-N CCN1CCC2(CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +IDGNDNOBQMMXAI-UHFFFAOYSA-N CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3)cc21.Cl chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZJNRKTADCGJXQR-UHFFFAOYSA-N CC(CF)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21.Cl chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +WECBMEAZEQONMK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)c(F)c21 chembl_34 5.0 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LBSJLFXLZZDFBN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)c(O)c2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +YUWZPWVLBNHNBS-PPPUBMIESA-M CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(CO)CO[C@@H]21.[Na+] chembl_34 4.0 gram-negative +GQMOZGXGZLMISC-UHFFFAOYSA-N Cn1c(C(F)(F)F)nc(-c2cc(Cl)cc(Cl)c2)c1-c1cc(Cl)cc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NCWZIOMMRIPMEA-UHFFFAOYSA-N CC(C)=CCC12CCN(C)C1Nc1ccccc12 chembl_34 4.0 4.0 ['Pyrroloindole alkaloids', 'Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NIEACKUQLYUWNX-PGFOLYEYSA-M CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 4.0 5.0 gram-negative +QYPHTJRLIJBSGN-OFJRSPDPSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccc4c(ccn4C)c3)[nH]c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HCBFNWOIJFLPRU-UHFFFAOYSA-N CCCCCCCOC(=O)c1cnc(C)cn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RLMLFADXHJLPSQ-SUPROSMQSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +BCQPTFKRJMCISS-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc5ccccc5c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +FPLRFSKQLJDAJY-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cn5ccccc5n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids', 'Imidazole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +SZLVDTMOAAYYMF-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMKDUQWDXILFIT-FVGYRXGTSA-N Cl.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(CF)(CF)CF)C1 chembl_34 4.5 6.0 [] [] ['Alkaloids'] gram-negative +QHHVDDDNMGRBHV-UHFFFAOYSA-N CCNCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(CC)c3c2Cl)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SGJHJTLXTSZBRW-UHFFFAOYSA-N NC1NC(=O)NC=C1F chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +GBHCSYJUZBIWNM-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCCNCC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WXJGLUVERIDFRA-UHFFFAOYSA-N CN(C)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IYBYXICNRZMMAM-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(Cl)cc3c1=O)SCC2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QQJXIGUPLXOGAM-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(N4CCCC4)cc3c1=O)SCC2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CQEAWKDWQAFRIR-UHFFFAOYSA-N CCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NAJMBELVXFAMBT-UHFFFAOYSA-N CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C#N)cc2)c1 chembl_34 6.0 gram-positive +ONHTZJLXGIZPCI-SRHNDFAOSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)Cc2ccccc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +STYUEVXPOBLDCO-YNUFRUNLSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(CN3CCCC3)c3ccccc23)NC1=O chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CVVMLRFXZPKILB-UHFFFAOYSA-N COC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NMOHGELNHONNKK-UHFFFAOYSA-N CCCCCCCC(C)(CCCCC)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QHDXPFDVSFTILX-UHFFFAOYSA-N O=C(OCCc1ccc(Cl)cc1)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YFYORKMCSIOCOK-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc(-c5ccccc5)cc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +LWBGQAJBKBOCQN-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cccs4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +SPHPNFOAHDNTSR-UHFFFAOYSA-N CC(C)S(=O)(=O)c1csc(-c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WHHMXFCYBZBEHH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC4(CCN(C)C4)C3)cc21 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MSXXBEHBASFYGL-YFKPBYRVSA-N CC(C)C[C@H](NC(=O)c1nc(O)nc(O)c1F)C(=O)O chembl_34 6.0 [] [] ['Alkaloids'] fungi +JSLUSQSYDLPXHJ-UHFFFAOYSA-N CNC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 chembl_34 5.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HAGXILLPZUHQHM-UHFFFAOYSA-N O=C(O)c1cn2c3c(cc(F)cc3c1=O)SCC2 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +ZVWVWTLGIJAIGE-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(N4CCN(C(=O)C(F)(F)F)CC4)c(F)cc3c1=O)SCC2 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +RVOJGYUNRIHEDJ-ATIYNZHBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc[n+](CC(=O)c4ccc(O)c(O)c4)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 7.0 gram-negative +XWVXSUUCHLKHGW-UHFFFAOYSA-N Oc1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 chembl_34 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +OHZAUIQSIDAXOV-MBHAOSHPSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(=O)c2c[nH]c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UIXKNVCEORLEET-UHFFFAOYSA-N CN(Cc1ccccc1)CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +CQKZAOBEGHLREB-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sccc4Br)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +DNKSGIWPLHFKSS-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNC(CF)C3)c(F)cc2c1=O chembl_34, spark 5.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SVEHNJWIJXQLJE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCC4(CCN(C)C4)C3)c(F)c21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +QFZQTDJQEDJTNU-UHFFFAOYSA-N Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)cc32)cc1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZLMUKVABHOOCOZ-DEHURFDWSA-N C=C(C)CN1C[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)C1 chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +VVVLDNBATZWVAP-UHFFFAOYSA-N CCCCCC(CC)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HAAKMMBRIWMBBU-UHFFFAOYSA-N Cc1ccc(C(C)OC(=O)c2cnc(Cl)cn2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NHTKOENAFQUOPX-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc5nsnc5c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GXKLWFKTMAITHZ-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc5nonc5c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RKSOOELWAQYFJW-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc(OC(F)F)cc4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NIOVASIMUWEVKW-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCSCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AVAUCZYEDLYXKK-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCCC1 chembl_34 5.0 ['Carboline alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +YUZRQDLMLDQMNH-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCCNCC3)c(F)cc2c1=O chembl_34, spark 6.0 8.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YTVOXFQCURQYHX-UHFFFAOYSA-N Nc1c(F)c(N2CCC(N)C2)c(Cl)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +QCMWWTVKMMAPML-UHFFFAOYSA-N CC1CN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HWMKAAWHJPPSJL-UHFFFAOYSA-N CCNCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn4c3c2OCC4C)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VBYVJSSJBFHEEU-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCOCC3)c(F)cc2c1=O chembl_34 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IGWASNGUNUNVRM-URBRKQAFSA-M CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(CC#N)CO[C@@H]21.[Na+] chembl_34 5.0 gram-negative +UJUBCKRWLAABEV-ZPWBSXKWSA-N COCCN1C[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)[C@@H](O)C1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UCPPLLAVVTUHRE-JPLZCZSMSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3cc(OC)cc(OC)c3)[nH]c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +RBYJWCRKFLGNDB-UHFFFAOYSA-N Cc1cnc(C(=O)O)cn1 chembl_34 3.5 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +UGLIPAMXJWRNJM-UHFFFAOYSA-N O=C(Oc1cccc2ccccc12)c1cnccn1 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +QJQVOHFBSQMZNV-UHFFFAOYSA-N CCCCCC(C)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WQVNTTKLEZOGPI-UHFFFAOYSA-N CCCCCCCCCOC(=O)c1cnc(C)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LUHVMRPDAAASAC-GSHCQLSTSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ZTMXHWNYFHHALS-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4csnn4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids', 'Imidazole alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +VKPLQYDQZDXWGW-UHFFFAOYSA-N CSc1ccsc1-c1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1 chembl_34 5.0 ['Imidazole alkaloids', 'Simple amide alkaloids'] ['Histidine alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +GHNAIWNFGIXSJT-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cc5ccccc5s4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JTPCJMRNDNXHJJ-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4cnc5ccccc5c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +OXHDDYKVGUVCBD-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccc5ccccc5n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FXVROOJGHSETMV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC4(CCCNC4)C3)nc21 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +CVBMSBLSXKBUFS-FJYJDOHQSA-N CC(CF)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4C[C@@H]3CN4)nc21.Cl chembl_34 5.5 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +FMCCLWUHXLYZSJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CCNCC3)c(Cl)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XVNHVVQXLWVOOW-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(Cl)c(Cl)cc3c1=O)SCC2 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +ZQFJNJCIBHVJMW-UHFFFAOYSA-N O=C(O)c1cn2c3c(c(N4CCNCC4)c(F)cc3c1=O)SCC2 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FVFZVDQVQCJUSI-VOMIJIAVSA-M CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CO[C@@H]21.[Na+] chembl_34 6.0 gram-negative +VBKUBFQFEUMEMG-UHFFFAOYSA-N O=Cc1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)[nH]1 chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +VDYRVGYMGXRGMO-MPXKSZCZSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccc(Br)cc23)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +RZIVQAPDZCRFHM-GMFLJSBRSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +POMGXXKYRZQNEL-UHFFFAOYSA-N CCCCCCCC(C)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HKWSQGDJNMANPE-UHFFFAOYSA-N CCCCCCCCCCCC(C)OC(=O)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UHMRVTFUDQTJSA-ZYHVHSMESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)C2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AQMSXRCXKHXRAF-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(-c4sc5cc(Cl)ccc5c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NCESCCLJYUCSSJ-IYPAPVHQSA-N C[C@H]1C[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)CF.Cl chembl_34 7.5 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZOLXCVRUMPNKLP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)c(Cl)c21 chembl_34 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UFYZZZOLJBBCCF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(O)c(F)c(N3CCC(N)C3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WLZNGGFZZWSGJT-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC(O)C3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YTGYWWJUXXQSSF-UHFFFAOYSA-N CC(C)N(C)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JNWLUSYEQUSWDC-UHFFFAOYSA-N CCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 chembl_34 5.0 [] [] [] gram-positive +KVSKGMLNBAPGKH-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O chembl_34 6.0 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SKLDETUXSSHYRZ-UHFFFAOYSA-N Clc1cc(Cl)cc(-c2nc[nH]c2-c2cc(Cl)cc(Cl)c2)c1 chembl_34 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +PRXZRYUYEYEGGN-WAMWULEHSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CS[C@@H]2C[C@H](C)N(Cc4ccccc4)C2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +VNUWHASDJQXRTJ-DTNJATEGSA-N CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC2CN(OC)c3ccc(Br)cc32)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +USUPZWMFSOZLLN-UHFFFAOYSA-N CC(C)COC(=O)c1cnccn1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +DPEVHOCINYGPLP-UHFFFAOYSA-N CCCCCCCCC(C)(CCCC)OC(=O)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UYMZQZSAAAVOHF-SDVDAVRTSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H]([C@H](C)CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +BXQMWPZFXUMDQO-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCCN1CCCCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GUNKDSNCRDDPPM-UHFFFAOYSA-N Cc1c(C=O)[nH]c(-c2ccc3c(n2)C(=O)C(=N)C=C3O)c2nc3ccccc3c1-2 chembl_34 7.0 5.5 5.0 [] [] ['Alkaloids'] gram-positive +FDIPSEAINOLEEF-UHFFFAOYSA-N O=[N+]([O-])c1c(Cl)c(Cl)n(CC#CI)c1Cc1cc(Cl)cc(Cl)c1O chembl_34 6.0 fungi +VRGFUNKXTJJAHG-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC(I)=C(I)I)c(Cl)c1Cl chembl_34 7.0 fungi +WLJBGCNGISKOSI-UHFFFAOYSA-N O=[N+]([O-])c1cccn1CC(I)=C(I)I chembl_34 6.0 fungi +GPPAYGFBHDERRO-UHFFFAOYSA-N Cc1cc(C)n(CC#CI)n1 chembl_34 6.0 fungi +PLHKGOGACHWHKL-UHFFFAOYSA-N CC(C)Cc1nnn(CC#CI)n1 chembl_34 6.0 fungi +YYQLWSDTHNWAEO-MOGKIRCKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4ccc(CC[N+]56CC[N+](CC(N)=O)(CC5)CC6)c5cccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.0 gram-positive +WMCPGCQGDIINHZ-COSPANOXSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(CNC(=O)NCC(O)CC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JOUPCQJFIKBWIJ-ZXZJPVAGSA-N CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.O=S(=O)(O)O chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HKHRWODVCOCCIC-ROXVQFJHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(N)=O)S[C@H]12 chembl_34, spark 7.0 6.75 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RCIYEKFQYPIQAR-YUSUPWKZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)C(Cc3ccccc3)C(N)=O)S[C@H]12 chembl_34, spark 7.0 5.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BLKVJVCKZUYMDB-LFDKGSPFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CC3C(N)=O)S[C@H]12 chembl_34, spark 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AXQAMYOMLXOWLI-UHFFFAOYSA-N Cc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2C)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YYABPBKEZBXOHT-UHFFFAOYSA-N CCCOC(=O)c1cnc2ccccc2n1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZUYPRTQSVKLTFL-HNNXBMFYSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCC/C(S)=N/1 chembl_34, spark 5.0 [] [] ['Polyketides'] gram-positive +ORFLHHVSQCYYAM-ZFWWWQNUSA-N COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)CCC/C(S)=N/[C@H](c1nc(C)no1)CSC2 chembl_34, spark 6.0 4.75 [] [] ['Polyketides'] gram-positive +UUDBCWKJOGIJSU-UHFFFAOYSA-N CCCCCCCc1nnnn1CC#CI chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +NQAVRFHEXGYUGJ-RISCZKNCSA-N CNC1=NC(=O)[C@H]([C@@](C)(O)c2c[nH]c3ccccc23)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NEXHYOWPDWDADT-MOGKIRCKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5cc(CC[N+]67CC[N+](CC(N)=O)(CC6)CC7)cc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +VDODUQUMZKJLCJ-KEXBORCYSA-M CCC[N+]12CC[N+](CCc3ccc4c5c(cccc35)N(CC3=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]3C)S4(=O)=O)(CC1)CC2.[Cl-].[Cl-] chembl_34 5.0 gram-positive +JHVUEJNIPRSDFC-ZVHZXABRSA-N NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C/C1=N\OCCF chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +FIHWREGQODLFPI-HETMQKTDSA-N CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC=O)cc(I)c4CC3CC12.O=S(=O)(O)O chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BSOVZRAGOBLNIT-ZXIMHKDYSA-N CCN(CC)c1cc(NC(=O)CN(C)C)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MEYFALUBCWFXDD-PUQNFTFYSA-N CCN(CC(N)=O)CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34, spark 7.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AOGYCWGLPVTBNN-KZUDCZAMSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 4.0 4.75 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +CBVXSEAFOYXDOB-JSGCOSHPSA-N COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)CC/C(S)=N/[C@H](c1nc(C)no1)CSC2 chembl_34, spark 6.0 4.75 [] [] ['Polyketides'] gram-positive +MONHCOLYIATZHH-UHFFFAOYSA-N O=[N+]([O-])c1ccn(CC(I)=C(I)I)c1 chembl_34 7.0 fungi +DJDLKVXWRVBMMM-UHFFFAOYSA-N Oc1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 6.0 fungi +FAEPPNINLLYTNE-PWSUYJOCSA-N CNC1=NC(=O)[C@H]([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)O1 chembl_34 4.0 gram-positive +LVTBICCRHLUDSY-GSBHRFDNSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c(CC[N+]67CC[N+](Cc8ccccc8)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +ZJVXLQFBXYQPOW-CIAFOILYSA-N NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C/C1=N\O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HXYQRTAEUSOQLE-HYARGMPZSA-N CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OC chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +OHTRGUGBBLXOCG-SNOKGWGDSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@@H](CC(=O)OCc4ccccc4)NC(=O)OCc4ccccc4)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +QWNIJDHGKQIFFC-CGWDJQJESA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NCCCC)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +CZDQZPODEMFMNA-CYUJXFFSSA-N CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC=O)c4O)CC3CC12.O=S(=O)(O)O chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GYTHCALECZGFOY-PUQNFTFYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CCC(N)=O)S[C@H]12 chembl_34, spark 7.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IMZPGNARDPMXHS-IOALNURASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCC[C@H]3C(N)=O)S[C@H]12 chembl_34, spark 6.0 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZDEZEJRJAHUZIW-DWMBHJLNSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(CC(N)=O)CC(N)=O)S[C@H]12 chembl_34, spark 7.0 7.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DWGUODAGUUPHFY-UHFFFAOYSA-N COC(=O)c1cccn1CC#CI chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +VOPDGGMYXURMED-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC(I)=C(I)I)cn1 chembl_34 6.0 fungi +REGDVSQYPPKZOS-UHFFFAOYSA-N IC#CCn1nnc(C2CC2)n1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +YOBABEPRIAORGI-UHFFFAOYSA-N CCCCCc1nnn(CC#CI)n1 chembl_34 6.0 fungi +NISBHVAZXZEOHS-UHFFFAOYSA-N CCc1nnn(CC(I)=C(I)I)n1 chembl_34 7.0 [] [] [] fungi +XTEPZMVDAXCERN-UHFFFAOYSA-N Clc1ccccc1-c1nnn(CC#CI)n1 chembl_34 6.0 fungi +JVTHQDIHTHEVTJ-NHWUJSIJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5cc(CC[N+]67CC[N+](CC(=O)Nc8ccccc8)(CC6)CC7)cc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 7.0 gram-positive +AZCCHAMHTHJDID-HRLQYBQLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCCCN=C(N)N)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IFFYQDWYQYRAFJ-NKKMXDDVSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCC(O)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MTSXLWMUMULHAP-QKZKPRJSSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](Cc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 chembl_34 5.0 5.5 ['Cytochalasan alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +KZNRTKPDJDZANY-AHRYHJJASA-N CC(=O)O[C@@H]1C[C@@H](C(N)=O)N(CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)C1 chembl_34, spark 6.0 5.5 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WVPSKSLAZQPAKQ-CDMJZVDBSA-N N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 chembl_34, spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +XRWPDBMJIOQEQQ-UHFFFAOYSA-N O=C(OCc1ccc(C(F)(F)F)cc1)c1cnccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CKYIOSCLQCUHKK-UHFFFAOYSA-N CC(=O)Oc1ccc(COC(=O)c2cnc3ccccc3n2)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DJQNZVNYQZWHRI-AZXJMVQFSA-N CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@H](N)c3cc(Oc4ccc(C[C@@H](N)CO)cc4Cl)c(O)c(c3)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XAFJQSHHQRNHLG-HOTGVXAUSA-N C=CCNC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 5.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +CMFGDGTXTZRHEE-WOAIQWADSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCC(NC(=O)[C@@H]2C(O)CCN2C(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 4.5 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FLYVCGVCHQQJQY-LBPRGKRZSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCC/C(S)=N/1 chembl_34, spark 5.5 [] [] ['Polyketides'] gram-positive +INGVPMJDFRPXOK-NSHDSACASA-N COc1cc(O)c2c(c1C)C(=O)OCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34, spark 5.0 4.75 [] [] ['Polyketides'] gram-positive +PFDJRNOXDHJFRE-ZFWWWQNUSA-N COc1cc(O)c2c(c1C)C(=O)CCCCC/C(S)=N/[C@H](c1nc(NC(=O)[C@H](C)N)no1)CSC2 chembl_34, spark 5.75 4.0 [] [] [] gram-positive +LFCMFGVEIOTERK-UHFFFAOYSA-N COC(=O)c1cccc(-c2ccc3c(n2)C(=O)C(=N)C=C3O)n1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZEZIMXVTUQTFQV-UHFFFAOYSA-N IC#CCn1nccn1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +ZVCFJGCXNNINFL-UHFFFAOYSA-N Cc1nnnn1CC#CI chembl_34 6.0 [] [] [] fungi +CXIPNQFRXIGOHJ-UHFFFAOYSA-N CCCCCCCc1nnn(CC#CI)n1 chembl_34 6.0 fungi +XXLNVQOVJDFSNR-BVOUWIFFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4c(CC[N+]56CC[N+](CC(N)=O)(CC5)CC6)ccc5cccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 4.0 gram-positive +SJLILGJYKDTDJA-STZFKDTASA-N CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N chembl_34 7.5 7.5 [] [] ['Alkaloids'] gram-positive +FDWHJELZPXSNKE-YGJRCMHRSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](N)CCCCNC(=O)OCc4ccccc4)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 5.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +BLCCHVKMUXIXCX-QRIFLUTJSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@@H](O)[C@H](NCCCNC(=O)[C@H](N)C(O)C(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 4.0 4.0 [] [] [] fungi +JBKCTBMKCGQREK-RGVQRTESSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)N[C@@H](CCC(=O)O)C(=O)N4CCCC[C@H]4C(N)=O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TYRKKYQIOOWYNK-HRLQYBQLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCNCCO)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CPXWBASULFWLKU-BWQAWUQISA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(COC(=O)NCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QFOKYZAIIUEXNB-DAVGUZMASA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(COC(=O)NCCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +APPQWIIIPFNOHR-FNCWSSBYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NPKPOBKSARDTOD-QLYGJZBOSA-N CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl chembl_34 7.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AOJAIQGVTWXWEJ-XEVFYYDASA-N CN(C)CC(=O)Nc1cc(I)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +USRZFKNSMHXOEV-UHFFFAOYSA-N Cc1cc(NC(=N)c2ccccc2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccc3)cc2C)o1 chembl_34 6.0 6.0 [] [] [] fungi +NRTDACYRDBVINP-ULQDDVLXSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(=O)N1 chembl_34 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VVEOJPSWAJBWIX-NHWUJSIJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c(CC[N+]67CC[N+](CC(=O)Nc8ccccc8)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +PSNPCPARTVVHAS-XKZIYDEJSA-N CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1N chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +KMDQBFPGNZUGKD-AVTXTNPYSA-N CC(C)C(O)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +VOIRAAOMOGXXNM-OLKGJCJASA-N CC(C)C(O)[C@@H](N)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C chembl_34 6.0 4.0 4.0 [] [] [] gram-positive +BQIQCJWKCUPJBM-XCLCDUCGSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCO)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZNUASGUWPOHCAK-CAPJPCNSSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCC[C@H](O)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JFWVDFVZZWBANR-MURWCNHISA-N CCCCOC(=O)CN(C)CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34, spark 6.0 4.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CWGOACAMLGMXIK-ZDUSSCGKSA-N COc1cc(O)c2c(c1C)C(=O)OCCC/C(S)=N/[C@H](c1nc(C)no1)CSC2 chembl_34, spark 7.0 5.5 [] [] [] gram-positive +STGYJGZIMPLJDV-HNNXBMFYSA-N COc1cc(O)c2c(c1C)C(=O)CCCCC/C(S)=N/[C@H](c1nc(NC(C)=O)no1)CSC2 chembl_34, spark 6.0 4.0 [] [] [] gram-positive +NLVITWPVYZJFCX-UHFFFAOYSA-N COC1=C(N)C(=O)c2ncccc2C1=O chembl_34 5.0 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WEXYSQWYPIHLJK-UHFFFAOYSA-N Cc1nccn1CC(I)=C(I)I chembl_34 5.0 [] [] [] fungi +XUHDMCYFQRULPL-UHFFFAOYSA-N IC(I)=C(I)Cn1nnnc1Cc1ccccc1 chembl_34 7.0 [] [] [] fungi +LSJIDPQCXDIVFG-UHFFFAOYSA-N Cc1nnn(CC(I)=C(I)I)n1 chembl_34 6.0 [] [] [] fungi +MERJIYYXRLCVAJ-UHFFFAOYSA-N CN(C)c1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 4.0 fungi +QQNUCMKNUXKCPW-UHFFFAOYSA-N IC(I)=C(I)Cn1nnc(-c2ccccc2)n1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +GNTVWGDQPXCYBV-UFBFGSQYSA-N CNC1=NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VEVMEUVFGZLPDX-MOGKIRCKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c(CC[N+]67CC[N+](CC(N)=O)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +REYMTMNJQJPYCH-BVOUWIFFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5ccc(CC[N+]67CC[N+](CC(N)=O)(CC6)CC7)c(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +OTXHFRJLOQDRHB-VJHKWTEVSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NCC(=O)OC)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YYCYBYLKIZCNOY-XIJZCFGVSA-N COC(=O)[C@@H]1CCCN1CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34, spark 7.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LTFOYHNBEOLIJS-UHFFFAOYSA-N Cl.Cl.N=C(N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)N)cc3C(F)(F)F)o2)c(C(F)(F)F)c1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] acid-fast +RTNHAHFHEWOVCX-UHFFFAOYSA-N CCCCCCCc1nnn(CC(I)=C(I)I)n1 chembl_34 5.0 [] [] ['Fatty acids'] fungi +JUGJZHRXMDQVAC-UHFFFAOYSA-N FC(F)(F)c1cccc(-c2nnn(CC#CI)n2)c1 chembl_34 6.0 fungi +PDHYAMARSSNDMV-UHFFFAOYSA-N CCOC(=O)c1cn(CC(I)=C(I)I)c(Cl)c1Cl chembl_34 5.0 [] [] [] fungi +VNDGTBBFLWZIPA-UHFFFAOYSA-N O=[N+]([O-])c1nccn1CC(I)=C(I)I chembl_34 6.0 fungi +MKBRPEWUVCBKAC-UHFFFAOYSA-N Fc1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 7.0 fungi +WYUTZJNAQVQMKR-LMLFDSFASA-N C=CCOC(=O)C1=C2SCCC[C@H]2[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 chembl_34 3.0 3.0 [] [] [] gram-positive +CXTHNGPUJCXJRU-DAVGUZMASA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(COC(=O)N(C)CCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BGCCYPPGPUDFID-XGVZMEGBSA-N CCN(CC)c1cc(NC(C)=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 7.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HRJGXPJECMOWNL-UBSYSOEWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)[C@@H](C)C(N)=O)S[C@H]12 chembl_34, spark 7.0 6.75 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ARDLDVFYLYFHRX-IXHNYTLZSA-N CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RDPARCVSZFSRSF-UHFFFAOYSA-N NC1CCN(c2cc(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 chembl_34 5.0 6.5 [] [] ['Alkaloids'] gram-negative +ZRJJMZPCLVORJB-UHFFFAOYSA-N NC1CCN(c2cc(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +WEJJJHSGSVRKCA-UHFFFAOYSA-N O=[N+]([O-])c1ncnn1CC(I)=C(I)I chembl_34 6.0 fungi +MAKVGUQZJPQEAR-UHFFFAOYSA-N N#Cc1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +MUIFRRWPJKQRBG-TWBCTODHSA-N CSCC[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O chembl_34 4.0 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +MBTXUCHSHAOAGL-RXFITISOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5ccc(C[N+]67CC[N+](CC(N)=O)(CC6)CC7)c(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +NYRMNEZISSOGDX-FNCWSSBYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](COc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 chembl_34 5.5 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +JDUDFURUNANZKO-XEVFYYDASA-N CN(C)c1cc(NC(=O)CN)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.O=C(O)C(F)(F)F chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GAVKBCWKRILGSB-KOISVKKBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)C(CO)C(N)=O)S[C@H]12 chembl_34, spark 7.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QSLLLVWULLNIMT-LJXOEOAUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCC(C(N)=O)CC3)S[C@H]12 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ZJHZBDRZEZEDGB-UHFFFAOYSA-N N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YKTIETWISYOQPR-KZUDCZAMSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)cc2C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RYNMFFIFPZCMNA-OCCSQVGLSA-N COc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CO)CSC2 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +VQMFDTZKGBVVKZ-LBPRGKRZSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCC(=O)N1 chembl_34, spark 4.0 [] [] ['Polyketides'] gram-positive +GMLMBCMZJPDCRS-NSHDSACASA-N COc1cc(O)c2c(c1C)C(=O)OC/C(S)=N/[C@H](c1nc(C)no1)CSC2 chembl_34, spark 6.25 4.75 [] [] ['Polyketides'] gram-positive +OASBLYNNUGFASE-UHFFFAOYSA-N IC#CCn1cnnn1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +OXYRYMOSCVMRSJ-UHFFFAOYSA-N CC(C)(C)c1nnn(CC#CI)n1 chembl_34 6.0 fungi +PIFVFPGKGMSXER-SSCQFUQXSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](CC(C)=O)cc3)OC[C@H]12)c1csc(N)n1.O=S(=O)([O-])O chembl_34 5.0 5.0 gram-positive +HFZZOBPZHKPZIG-DJWXNJCQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c(CCC[N+]67CC[N+](CC(N)=O)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +RTXTZPSMFWVODX-XCLCDUCGSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCN)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XCWIXLCEPKDDFG-UHFFFAOYSA-N N=C(Nc1ccc(-c2ccc(-c3ccc(NC(=N)C4CCCCC4)cc3)o2)cc1)C1CCCCC1 chembl_34 4.0 [] [] [] fungi +AUBQEZVBKBTMOD-MIFKQCHRSA-N CN[C@@H](CC(C)C)C(=O)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2)[C@@H](O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NCc1ccc(-c3ccc(Cl)cc3)cc1)NC2=O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YBCJJQKPOWQKKJ-JLXWXQEMSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc4ccc(-c5ccc(Cl)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KNTNZGIRAWVCFB-UHFFFAOYSA-N CC(=O)c1cccn1CC(I)=C(I)I chembl_34 5.5 [] [] ['Alkaloids'] fungi +ABCGEZPJCVOOAO-UHFFFAOYSA-N CC(C)Cc1nnnn1CC#CI chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +KDNOFCQFJDAGAA-UHFFFAOYSA-N CCc1nnnn1CC(I)=C(I)I chembl_34 6.0 [] [] [] fungi +UYVRLEBPVBHXSX-UHFFFAOYSA-N IC#CCn1nnc(-c2ccc(C3N=NN=N3)cc2)n1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +HJGAWJLKOFACCI-GFCCVEGCSA-N CNC1=NC(=O)[C@H](C(C)(C)c2c[nH]c3ccccc23)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BVFMGPWCJXAUNM-FFGMJQGSSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](N)CC(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 5.0 [] [] [] gram-positive +VBMBQIKUIXEYLY-HKEQQHESSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@@H](C)N)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 5.0 4.0 4.0 [] [] [] gram-positive +GOWMOVCMQLDKTQ-DAVGUZMASA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCN4CCOCC4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HVTAVXQXROFNOW-NBLURSEKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HYDZSNMUPXAIDJ-KZUDCZAMSA-N COC(=O)[C@@H]1CSCc2c(O)ccc(C)c2C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)N1 chembl_34 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +POFRFAKEDNZAJM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(C3=NCCO3)cc21 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TVDBSSGCMFWLQV-UHFFFAOYSA-N IC#CCn1nnnc1C1CC1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +YYFMBCPNVAHHFR-UHFFFAOYSA-N IC#CCn1ncnn1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +MJHSDRWIIBFWHX-UHFFFAOYSA-N CCOCCc1nnnn1CC(I)=C(I)I chembl_34 6.0 [] [] ['Fatty acids'] fungi +JTIPMADYTILCTH-XUGNVDHISA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNc4ccccc4)C3)[C@H](C)[C@H]12 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MQRUQMWLTBRONP-IVYMQEBZSA-N CN(C)c1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IMZPGNARDPMXHS-PHGVODHVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCC[C@@H]3C(N)=O)S[C@H]12 chembl_34, spark 7.0 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WFZUIXXVUMFZCB-UHFFFAOYSA-N CC(=N)Nc1ccc(-c2ccc(-c3ccc(NC(C)=N)cc3)o2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MIWKALBMBPFPLO-KZUDCZAMSA-N COC(=O)[C@@H]1CSCc2c(OC)cc(O)c(C)c2C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +HLVBGGIMDVNDAE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(C)o3)cc21 chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +YOSWLEDICJQHBG-UHFFFAOYSA-N IC(I)=C(I)Cn1ccnn1 chembl_34 6.0 [] [] [] fungi +IBBLKBJMWGVLKS-UHFFFAOYSA-N O=[N+]([O-])c1c(Cl)c(Cl)n(CC(I)=C(I)I)c1Cc1cc(Cl)cc(Cl)c1O chembl_34 5.0 fungi +BQBDPYYOGCZWIT-VUTIGSQVSA-N CSCC[C@H](N)C(=O)NC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O chembl_34 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +CWHWOLMDAYSUJX-ICEDJJSHSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](NC(=O)OCc4ccccc4)C(O)C(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +XXSPHLKTHMFXFK-XRWBVPGSSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)N4CC(C(N)=O)C4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PDNKYOVNDVGJGL-BTMKSENQSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZPVSXYHKTSBBHS-XYMPVYLZSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DTGUNNXPSAEJPD-QPUAWESGSA-N CCN(CC)c1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AMKZOIRKLNOPMP-UHFFFAOYSA-N Cl.Cl.N=C(N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)N)cc3)o2)cc1 chembl_34 4.5 6.0 [] [] [] acid-fast +SYKYKKHHZJBAQU-ZDUSSCGKSA-N COc1cc(O)c2c(c1C)C(=O)OCCCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34, spark 6.25 4.75 [] [] ['Polyketides'] gram-positive +JMTRETSMUZMYSV-UHFFFAOYSA-N NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +XAMOZIKSRWGSCD-UHFFFAOYSA-N Clc1cc(Cl)cc(-c2nnn(CC#CI)n2)c1 chembl_34 6.0 fungi +IJXLRQAAKLFFKF-PSLIRLAXSA-N CNC1=NC(=O)[C@](C)([C@H](C)c2c[nH]c3ccccc23)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZDPRRRLWTQZQDI-OXLUMKGESA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cc[n+](C)cc3)OC[C@H]12)c1csc(N)n1.O=S(=O)([O-])O chembl_34 5.5 5.0 gram-positive +OTCACWRYVACNOO-MWGHTHRMSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(COC(=O)N[C@@H](C)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UCVNHXHUKZSICL-WLWJYXCGSA-N CCN(CC)c1cc(NC=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YPSUKVYDKBNNFM-UHFFFAOYSA-N NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2Cl)C1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +AHAKRDQTWPMMJP-BFSPBIICSA-N CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)NC(=O)[C@H](CC(C)C)NC)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CMFGDGTXTZRHEE-QDOBKRIMSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCC(NC(=O)[C@H]2C(O)CCN2C(=O)OC(C)(C)C)C(=O)N1 chembl_34 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UMMNKCUSQIKSGP-UHFFFAOYSA-N NC1=CC(=O)c2ccc(-c3ccccn3)nc2C1=O chembl_34 6.0 4.0 4.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UOUNCFLSWUTCOA-UHFFFAOYSA-N Cc1cncn1CC(I)=C(I)I chembl_34 6.0 [] [] [] fungi +TYTKRDSICMFXBP-UHFFFAOYSA-N Clc1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 6.0 fungi +HUPYBBFSQOFVSZ-BYPYZUCNSA-N CSCC[C@H](N)C(=O)NO chembl_34 5.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SYRPSSWOVSULIZ-VUTIGSQVSA-N CSCC[C@H](N)C(=O)N(O)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O chembl_34 5.0 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +VJTNFKPDRNOUBB-KEXBORCYSA-M CCC[N+]12CC[N+](CCc3cc4c5c(cccc5c3)N(CC3=C(C(=O)O)N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]3C)S4(=O)=O)(CC1)CC2.[Cl-].[Cl-] chembl_34 6.0 gram-positive +USZCBZIWDWRNDY-HRLQYBQLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCOCCO)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GCHLJESYNPXQNL-RQZLPAICSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCC[N+]4([O-])CCOCC4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 gram-positive +YQGZFFFHLQFSOL-XCLCDUCGSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCN=C(N)N)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OVKLHNZFXIDMGZ-LDJXVCRRSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(N)=O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +DXYKLYXSETWDCV-UHFFFAOYSA-N O=C(OCc1ccccc1[N+](=O)[O-])c1cnccn1 chembl_34 4.0 acid-fast +HOAMWQVMZSBBAN-LMOVPXPDSA-N COc1cc(O)c2c(c1C)C(=O)CCCCC/C(S)=N/[C@H](c1nc(CNC(C)C)no1)CSC2.Cl chembl_34 6.5 4.5 [] [] [] gram-positive +RXPWKIZWGKAGPD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cocn3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UPCZLUAMLOASMH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3c[nH]cn3)cc21.Cl chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +ZNLNXGYKLBEOMD-UHFFFAOYSA-N COC(=O)c1cc([N+](=O)[O-])cn1CC(I)=C(I)I chembl_34 6.0 fungi +RBLLDFRAIVEPBY-UHFFFAOYSA-N Cc1ccnn1CC#CI chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QPXGLXBUNPUNRO-UHFFFAOYSA-N CCCCCc1nnnn1CC(I)=C(I)I chembl_34 6.5 [] [] [] fungi +ZBAOUNXLGXGGLO-UHFFFAOYSA-N IC(I)=C(I)Cn1nnc(C2CC2)n1 chembl_34 6.0 [] [] [] fungi +POIIWRSAIYXDLG-CBHVNOKOSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@@H](CCc4ccccc4)NC(=O)OCc4ccccc4)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +PTBNDNJEQXOPRD-JPRWIHHQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(=O)NCC(N)=O)S[C@H]12 chembl_34, spark 7.0 6.5 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IOARWKOQYQWSGY-UHFFFAOYSA-N Cc1ccc(C(=N)Nc2ccc(-c3ccc(-c4ccc(NC(=N)c5ccc(C)cn5)cc4C)o3)c(C)c2)nc1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KJQIVTIQHAUTJV-UHFFFAOYSA-N O=C(OCc1ccc([N+](=O)[O-])cc1)c1cnccn1 chembl_34 4.5 acid-fast +STPDXSLZQSRICZ-LBUFATLPSA-N CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VVMXQBLRLJNLKL-UHFFFAOYSA-N CC(C)(C)c1nnn(CC(I)=C(I)I)n1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LHOJVOLOJVLHEW-UHFFFAOYSA-N Clc1ccc(-c2nnnn2CC#CI)cc1 chembl_34 6.0 fungi +KNKVLYURVKIPHT-UHFFFAOYSA-N COc1ccc(-c2nnn(CC(I)=C(I)I)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XYLPEVJFEBESES-COLAXKGKSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3CCSCC3[C@H]12.[K+] chembl_34 3.0 3.0 gram-positive +NKCKSTWVRQZHMG-KEXBORCYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5cc(CC[N+]67CC[N+](CCCO)(CC6)CC7)cc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +VIUVYBONWKSJEU-LMSAACSQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4ccccc4)C3)[C@H](C)[C@H]12 chembl_34 5.5 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MPMSQAABFUIUGI-LTBFSZESSA-N CN(C)c1cc(NC=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 8.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MRVMRPHKKTWMIH-UHFFFAOYSA-N N=C(Nc1ccc(-c2ccc(-c3ccc(NC(=N)c4ccccn4)cc3)o2)cc1)c1ccccn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FPOWHWBTYZXEKN-UHFFFAOYSA-N CC(=O)Oc1ccc(COC(=O)c2cnccn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZPKWTGLZNWSDEH-UHFFFAOYSA-N CCCCCCC(C)OC(=O)c1cnc2ccccc2n1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GANPZMFAFINCJJ-ZOWNYOTGSA-N COc1cc(O)c2c(c1C)C(=O)CCCCC/C(S)=N/[C@H](c1nc(N)no1)CSC2.Cl chembl_34 6.0 4.5 [] [] [] gram-positive +USBXPMGOSPSOCI-UHFFFAOYSA-N Cc1nnnn1CC(I)=C(I)I chembl_34 6.0 [] [] [] fungi +DCTZOQVQVDVARD-ZSCGSBNKSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)N[C@H](C(=O)OCc4ccccc4)C(C)C)C(C)O)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 4.0 gram-positive +RIHQLJLEVCGOSX-XBKAJYLHSA-N C/C=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NCC)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HUQIQUGDFGYOBB-PJPZRMIBSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NCCC)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +CHJDZKJSOYOPRN-AWEZNQCLSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCC(=O)N1 chembl_34, spark 4.0 [] [] ['Polyketides'] gram-positive +DELYZRLCRAHIHW-AAEUAGOBSA-N COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)C/C(S)=N/[C@H](c1nc(C)no1)CSC2 chembl_34, spark 6.0 4.75 [] [] ['Polyketides'] gram-positive +QYPAGADTCJBPGQ-UHFFFAOYSA-N CC(C)(C)c1nnnn1CC#CI chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +AMLOSMNNWKQIKU-UHFFFAOYSA-N COc1ccc(-c2nnnn2CC#CI)cc1 chembl_34 6.0 fungi +CTETYYAZBPJBHE-UHFFFAOYSA-N Clc1cc(Cl)c(OCC#CI)cc1Cl chembl_34 6.0 fungi +WFLWEWKICPJOBO-UHFFFAOYSA-N O=[N+]([O-])c1ccn(CC#CI)c1 chembl_34 7.0 fungi +LWQKIIDWAXIYLS-UHFFFAOYSA-N IC#CCn1nnnc1Cc1ccccc1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +DMIYQRJPOKZRFL-UHFFFAOYSA-N IC#CCn1nnc(Cc2ccccc2)n1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +FVLBZWSWBHQIKL-NSHDSACASA-N CNC1=NC(=O)[C@H](Cc2c[nH]c3ccccc23)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SKFFQGPFSQLEMB-MYIZXYERSA-M CS[C@H]1CCS[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@@H]21.[Na+] chembl_34 3.5 3.0 gram-positive +GTMGKDXXRXZUAW-BNSQKLNRSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCC(O)CO)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VYPZXRPHZQZVSR-UHFFFAOYSA-N COc1cc(NC(=N)N)ccc1-c1ccc(-c2ccc(NC(=N)N)cc2OC)o1.Cl.Cl chembl_34 4.5 5.0 [] [] ['Alkaloids'] acid-fast +UUNRJROOHGEQSP-UNEGEBIBSA-N CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)C(O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NYBGAQTUXLYBBP-QLXQGOQJSA-N CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)NC(=O)[C@H](CC(C)C)NC)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)Oc3ccc(cc3)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DBEKGPGGUCAQKL-HMPZLZTMSA-N CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)Oc3ccc(cc3)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WIPKZIOQLVGLJN-UHFFFAOYSA-N Cc1c(O)cc(O)c2c1C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)NCCSC2 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +AGVZVCDDVBGIQF-UHFFFAOYSA-N O=[N+]([O-])c1cccn1CC#CI chembl_34 6.0 fungi +OJYOFNYRCAUMTP-UHFFFAOYSA-N IC(I)=C(I)Cn1ccnc1 chembl_34 6.0 [] [] [] fungi +OYOMBJNCOBNURL-UHFFFAOYSA-N Clc1cccc(-c2nnn(CC#CI)n2)c1 chembl_34 6.0 fungi +VICJEIJCCZXLOJ-DBEGTXOVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4ccc(C[N+]56CC[N+](CC(N)=O)(CC5)CC6)c5cccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.0 gram-positive +MUCCKKZFEWHLSY-DAVGUZMASA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCC[N+]4([O-])CCOCC4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 gram-positive +AEVVONUBUXGZIY-PQYATCAJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3C[C@H](O)C[C@@H]3C(N)=O)S[C@H]12 chembl_34, spark 7.0 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VUWBCGMLQXSRAR-UHFFFAOYSA-N Cl.Cl.N=C(N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)N)cc3Cl)o2)c(Cl)c1 chembl_34, coadd_03_01-02-2020 6.0 5.0 5.25 5.0 [] [] [] gram-positive +NMAQOHQDSSKQCH-UHFFFAOYSA-N Cc1cc(NC(=N)c2ccccn2)cc(C)c1-c1ccc(-c2c(C)cc(NC(=N)c3ccccn3)cc2C)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HLOZADHABGBYKE-UHFFFAOYSA-N NNC(=O)c1cnc2ccccc2n1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UECIPBUIMXSXEI-BNSVOVDNSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KDJFJLNKMLZYOX-GJZYJMDPSA-N CN[C@@H](CC(C)C)C(=O)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NCc1ccc(-c3ccc(Cl)cc3)cc1)NC2=O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DPVFGCGWVDNSQT-QWHCGFSZSA-N COC(=O)[C@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QRINLUZKIUTVSF-UHFFFAOYSA-N IC(I)=C(I)Cn1cnnn1 chembl_34 6.0 [] [] [] fungi +OENLDZSIJHMDKM-YMAKLAJDSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@@H](CC(C)C)NC(=O)OCc4ccccc4)C(=O)O)[C@@H](O)[C@H]3O)c2=O)cc1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +KPIGIQBAOYWZLC-GRRWWIKUSA-N CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(N)cc(I)c4CC3CC12.O=S(=O)(O)O chembl_34 6.5 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MAOIDFZHNQLZGE-IVYMQEBZSA-N CC(=O)Nc1cc(I)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.O=S(=O)(O)O chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FJNRNMCKBLPMCZ-YBUUKDORSA-N CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl chembl_34 7.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OFVLGDICTFRJMM-WESIUVDSSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 chembl_34, spark 6.5 5.5 4.5 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UPPHAIDOAJVSCO-SYPHSKRPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3C[C@H](OC(N)=O)CC3C(N)=O)S[C@H]12 chembl_34, spark 6.0 6.5 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RNQHWDRNZRYROG-STQMWFEESA-N COc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(N)=O)CSC2 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +HTBDROLSWCIUHC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(C3=NC(C)(C)CO3)cc21 chembl_34 5.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PEWGPSLZPXEPGN-UHFFFAOYSA-N NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +BASUHWTWGVECPU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3coc(N)n3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CTTCQEWYGHXTOG-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC#CI)c(Cl)c1Cl chembl_34 6.0 fungi +WMTAWDXQZRZMLI-UHFFFAOYSA-N Cc1nnn(CC#CI)n1 chembl_34 6.0 fungi +XQAMXFREGUAANB-UHFFFAOYSA-N CC(C)c1nnn(CC#CI)n1 chembl_34 6.0 fungi +GNTVWGDQPXCYBV-PELKAZGASA-N CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)O1 chembl_34 6.0 8.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LBILZPBCGSUMFB-YOQXKUTKSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](N)C(C)O)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 5.0 [] [] [] gram-positive +FZXCAVMXUBAMDV-COSPANOXSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(COC(=O)NCC(O)CC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZTCRMLHVQFXFED-YDEKVIEZSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)N(C)CCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HVTAVXQXROFNOW-IPMVXICZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](c4ccc(CN)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HRJGXPJECMOWNL-ZZENGJLHSA-N C[C@H](C(N)=O)N(C)CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34, spark 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ONPYPASVNFTGJV-BILMTINISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc4ccc(-c5ccc(C)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)C(O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZELOUZWBTZRZCJ-UHFFFAOYSA-N COC1=C(N)C(=O)c2nc(-c3ccccn3)ccc2C1=O chembl_34 6.0 5.0 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XHSZXFZRQQCKKR-UHFFFAOYSA-N CC(C)c1nnnn1CC#CI chembl_34 5.0 [] [] [] fungi +SDQJROUZPNXFTA-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC#CI)cn1 chembl_34 6.0 fungi +WBGJYRBUXYWNHZ-UHFFFAOYSA-N CCCc1nnnn1CC(I)=C(I)I chembl_34 6.0 [] [] [] fungi +VVMCWIWSUYPHAI-UHFFFAOYSA-N IC(I)=C(I)Cn1ncnn1 chembl_34 7.0 [] [] [] fungi +HXXMGFHOEURIHO-UHFFFAOYSA-N CC(C)c1nnn(CC(I)=C(I)I)n1 chembl_34 6.0 [] [] [] fungi +JHCRZONDZKWKIV-UHFFFAOYSA-N CCOCCc1nnn(CC(I)=C(I)I)n1 chembl_34 6.0 [] [] ['Fatty acids'] fungi +ROSSUPBNZDCPTA-KKRDQDHPSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@@H](C)NC(=O)OCc4ccccc4)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +UXVZQHGPZJRHPX-DUDBAINESA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NCCO)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +XHFBUJPSDPLWPQ-VENHTOENSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCC[C@H]3C(=O)O)S[C@H]12 chembl_34, spark 6.0 5.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VZLAOZFWLRTVNX-UHFFFAOYSA-N O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccn1 chembl_34 4.0 acid-fast +SERZWROAWHDLPI-GIMDJFOUSA-N CN[C@@H](CC(C)C)C(=O)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC2=O chembl_34 4.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DPVFGCGWVDNSQT-ABLWVSNPSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 4.0 4.75 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +UJFAOEXXDNALOU-AQOJYXMDSA-N COC(=O)[C@@H]1CSCc2c(O)cccc2C(=O)OCC(NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +DPVFGCGWVDNSQT-OLZOCXBDSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ANZDNIFPOCZQGO-NSHDSACASA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCC(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Polyketides'] gram-positive +JVZNFULAQRDTJL-AWEZNQCLSA-N COc1cc(O)c2c(c1C)C(=O)CCCCC/C(S)=N/[C@H](c1nc(CO)no1)CSC2 chembl_34, spark 6.25 4.75 [] [] ['Polyketides'] gram-positive +VVMUMJCAAKFYTB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3coc(C)n3)cc21 chembl_34 6.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PLJDYNWAISWYIO-UHFFFAOYSA-N COC(=O)c1cccn1CC(I)=C(I)I chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +OFJGJFOCLUFJCV-UHFFFAOYSA-N CCCCCCCc1nnnn1CC(I)=C(I)I chembl_34 6.0 [] [] [] fungi +BGVQBEFPHLWZDB-PHHZKTJJSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](N)CC(C)C)C(=O)O)[C@@H](O)[C@H]3O)c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +JMDULECOHIXMNX-QWZLPWOZSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C4=N[C@H](C(=O)N5CCC[C@H]5C(N)=O)CO4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 8.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VFMVYCVPQBIXTG-LZVJYASOSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NC2CCC2)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SUBBCZYWJPFCAI-UOADPAJPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCCC(C(N)=O)C3)S[C@H]12 chembl_34, spark 7.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XTAAKCUALOWKGN-KIYNQFGBSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCC(NC(=O)CCO)C(=O)N1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +WGPYBEYVPSSQIB-UHFFFAOYSA-N IC#CCn1ccnn1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +BJVJWDRDNFYZSQ-UHFFFAOYSA-N CCCc1nnnn1CC#CI chembl_34 6.0 [] [] ['Alkaloids'] fungi +LDWLIUMDVCTATH-UHFFFAOYSA-N CCCc1nnn(CC#CI)n1 chembl_34 7.0 fungi +XAPJGEFYCBBFND-UHFFFAOYSA-N COc1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 6.0 fungi +YMFGKOBEUITLQD-RNCFNFMXSA-N CC[C@H](c1c[nH]c2ccccc12)[C@@H]1OC(NC)=NC1=O chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUIIVQOUABRTIN-CGWDJQJESA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NCCN(C)C)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HFXLKUBBHLUNCV-WRBLWOEWSA-N CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc(cc(Oc4ccc(C[C@@H](N)CO)cc4Cl)c3O)[C@@H](N)C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MVPVWLIXZFPPOP-LWEDLAQUSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCC(NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +CBVTUGDRZQEVMK-ZDUSSCGKSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCC/C(S)=N/1 chembl_34, spark 6.25 4.75 [] [] ['Polyketides'] gram-positive +VFXFCFDSBBUENJ-UHFFFAOYSA-N O=[N+]([O-])c1c(Cl)cccc1-c1cn(CC(I)=C(I)I)cc1Cl chembl_34 5.0 fungi +NQPHEYOJXAMJJW-UHFFFAOYSA-N IC#CCn1cncn1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +FLZDWRIALMWLQB-UHFFFAOYSA-N CC(C)c1nnnn1CC(I)=C(I)I chembl_34 5.0 [] [] [] fungi +MSVZGXAWIXGBKS-OTBXBDCFSA-N CCC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.0 5.5 gram-positive +AEVVONUBUXGZIY-DRYMSAADSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3C[C@@H](O)C[C@@H]3C(N)=O)S[C@H]12 chembl_34, spark 7.0 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MOELRSUHTQINPO-XAMJKTSOSA-N CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KLJQMVWWWFAPON-PWIVXPBGSA-N N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NCc1ccc(-c2ccc(Cl)cc2)cc1)NC3=O chembl_34 6.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UECIPBUIMXSXEI-XZIDYEKZSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WZWBINBVJASILX-ZDUSSCGKSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1 chembl_34, spark 5.25 4.75 [] [] ['Polyketides'] gram-positive +YFKNDFWSXMLBKF-LBPRGKRZSA-N COC(=O)c1c(C)c(OC)cc(O)c1CSC[C@H](/N=C(/C)S)C(=O)OC chembl_34, spark 5.0 [] [] ['Polyketides'] gram-positive +OQSDBNBNPWRFQG-UHFFFAOYSA-N IC(I)=C(I)Cn1cncn1 chembl_34 6.0 [] [] [] fungi +RBMDJCJPXIFDLM-UHFFFAOYSA-N O=C(c1ccccc1)c1cccn1CC(I)=C(I)I chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PAFZKRMLFNJSEK-UHFFFAOYSA-N IC#CCn1ccnc1 chembl_34 5.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +KXQNHZYYCIXSQE-UHFFFAOYSA-N NC(=O)c1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 5.0 fungi +CEEOSXAPIATXOQ-DBEGTXOVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c(C[N+]67CC[N+](CC(N)=O)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +PUOHQSVALGUILC-HRLQYBQLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCCCO)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BZSGSMHXGWLYHB-JEFOHARNSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4ccccc4)C3)[C@H](C)[C@H]12 chembl_34 5.5 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +RQMFAHHQLDEAKB-ZQQBHIMCSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NC(Cc2ccccc2)C(=O)OC)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +GGIWTWOCHVYAMG-LIEFSGRHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(=O)N(C)C)S[C@H]12 chembl_34, spark 7.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FXBKRMOHHGKTLS-UHFFFAOYSA-N IC(I)=C(I)Cn1nccn1 chembl_34 6.0 [] [] [] fungi +DKHBCCALGSWZQX-UHFFFAOYSA-N Cc1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 6.0 fungi +SQFGNAOZKUFHII-DJWXNJCQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5cc(CCC[N+]67CC[N+](CC(N)=O)(CC6)CC7)cc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +WBVPSAGIFSGFEV-SNNOVYOBSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](N)CC(=O)OCc4ccccc4)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +KUTRHODLLUGUNA-WBWQAYPOSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 8.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GFQXSBJUGRRMRE-YGJJZGSPSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCC(O)CC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +APPQWIIIPFNOHR-GVNYEONYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](CSc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +QTBZKZHKUXEKCC-JYBNIZIYSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NC)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +AGBFWRFMVUCSPB-BIQNPDKASA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NC2CC2)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +AEVVONUBUXGZIY-RLJIBYCHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3C[C@@H](O)C[C@H]3C(N)=O)S[C@H]12 chembl_34, spark 7.0 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FBXNLNQKDUEGFT-UHFFFAOYSA-N Cc1cc(NC(=N)c2ccc3ccccc3n2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccc4ccccc4n3)cc2C)o1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HUOJLQXKNCFOGC-UHFFFAOYSA-N CC(=O)OCc1ccc(OC(C)=O)cc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RSVUXIVBDLJSJJ-NSHDSACASA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCC/C(S)=N/1 chembl_34, spark 6.0 4.75 [] [] ['Polyketides'] gram-positive +PVYJZLYGTZKPJE-UHFFFAOYSA-N COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O chembl_34, coadd_03_01-02-2020, spark 6.75 5.0 5.75 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MYXGIWILBGUGDW-UHFFFAOYSA-N O=[N+]([O-])c1ncnn1CC#CI chembl_34 6.0 fungi +BLCCHVKMUXIXCX-WGXYGSRRSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](N)C(O)C(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 5.0 [] [] [] gram-positive +JSXZASLQHKSEIC-JYCCIERHSA-N COC1C(O)[C@@H](OC(C(NCCCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)C2CCN=C(N)N2)C(OC(=O)CCCCCCCCCCCN(O)C(=N)N)C(C)C)C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H]1CN chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MWAMSYZOMWJUAE-QWZLPWOZSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(N)=O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OTCACWRYVACNOO-GTYQLYLJSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(COC(=O)N[C@H](C)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QKRRUVJDAULRLQ-ROXVQFJHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N(C)CC(N)=O)S[C@H]12 chembl_34, spark 7.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UCRSCDXCWLYMIB-UHFFFAOYSA-N CC(=O)Oc1ccc(COC(=O)c2ccccc2)cc1 chembl_34 4.5 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +DDTDNCYHLGRFBM-YZEKDTGTSA-N CC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MVPVWLIXZFPPOP-LOWNFYCTSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCC(NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)N1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +QHJBNEFEIDZZCN-UHFFFAOYSA-N NC1=CC(=O)c2cccnc2C1=O chembl_34 5.0 4.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VTPLZYBINOUDJN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 6.0 fungi +WMGSLZPDXXICQJ-UHFFFAOYSA-N COc1ccc(-c2nnnn2CC(I)=C(I)I)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CDHAYBUDIPNGGJ-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(Cl)c1Cl chembl_34 5.0 fungi +FHANEJMEHCZUBO-UHFFFAOYSA-N O=[N+]([O-])c1c(Cl)cccc1-c1cn(CC#CI)cc1Cl chembl_34 5.0 fungi +CQFYJXORTOQPCO-UHFFFAOYSA-N COc1ccc(Cl)cc1C(=O)c1cccn1CC(I)=C(I)I chembl_34 5.0 [] [] [] fungi +RXGXLDHWITVOSJ-UHFFFAOYSA-N CCCCCc1nnnn1CC#CI chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +STMZHNDAMPGSPY-QDVNYFJTSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3CCCS[C@@H]3[C@H]12.[Na+] chembl_34 3.0 3.0 gram-positive +UHRBTBZOWWGKMK-DOMZBBRYSA-N CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21 chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MXNARLVNKKHHBM-DBEGTXOVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5cc(C[N+]67CC[N+](CC(N)=O)(CC6)CC7)cc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +DCTWGAPJPFQBAA-BUVRLJJBSA-N C=CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +PJFOSVBKBSSZSM-AUEPDCJTSA-N CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +JXGSPNMTEVRDAE-CDLVQHRWSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@H](O)[C@H](NCCCNC(=O)[C@H](NC(=O)OCc4ccccc4)C(C)O)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] fungi +RCKBSWJRAZXSGL-LMSAACSQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](COc4ccccc4)C3)[C@H](C)[C@H]12 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +RORBMXPCOWZERZ-HSYBOCGBSA-N CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XGKLHKHBARLOQB-AKWBHNSASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(=O)N3CCN(C)CC3)S[C@H]12 chembl_34, spark 6.0 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AEVVONUBUXGZIY-HVUOKHHXSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3C[C@H](O)C[C@H]3C(N)=O)S[C@H]12 chembl_34, spark 7.0 7.5 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MWFASOXVHSWORN-UHFFFAOYSA-N Cl.Cl.N=C(Nc1ccc(-c2ccc(-c3ccc(NC(=N)c4ccccc4)cc3)o2)cc1)c1ccccc1 chembl_34 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HNGHKLCZDXFQRV-UHFFFAOYSA-N N=C(Nc1ccc(-c2ccc(-c3ccc(NC(=N)c4ccccn4)cc3Cl)o2)c(Cl)c1)c1ccccn1 chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ALOMQEMOIJTQKZ-UHFFFAOYSA-N CCCCCCCCOC(=O)c1cnc2ccccc2n1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ADYLTGROCDYXOX-YDUROYNYSA-N CC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCc3ccc(-c4ccc(Cl)cc4)cc3)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BDULVNPQXQCPNW-FWUJNSFASA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc4ccc(-c5ccc(Cl)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZBOGRTMXZUURLO-JFDBBGFVSA-N Cc1c(O)cc(O)c2c1C(=O)OCC(NC(=O)[C@@H]1C(O)CCC1C(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)CSC2 chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +HKYNHJPFPLZWGQ-SKDRFNHKSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OC[C@@H](C)C(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Polyketides'] gram-positive +CCSJRGMPBOKRGC-UHFFFAOYSA-N CC(=O)c1c(C)cn(CC#CI)c1C chembl_34 5.0 fungi +PJJPOYUKTJMCKR-UHFFFAOYSA-N IC#CCn1cccn1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +QTZSGDMWTYPKIB-UHFFFAOYSA-N IC(I)=C(I)Cn1nnnc1C1CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VXUWUACDOQPVMX-UHFFFAOYSA-N O=C(O)c1ccc(-c2nnn(CC#CI)n2)cc1 chembl_34 5.0 fungi +KJGNQJRMMBMZMK-UHFFFAOYSA-N Fc1ccc(-c2nnn(CC(I)=C(I)I)n2)cc1 chembl_34 6.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +PBEQEZQSABWOIO-VUTIGSQVSA-N CSCC[C@H](N)C(=O)NOC[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +KCBWCBYHEHFRHQ-GCFRFXQGSA-N C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.5 6.0 gram-positive +HRKFCXKPXXDRIY-KEXBORCYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3c4cccc5c(CC[N+]67CC[N+](CCCO)(CC6)CC7)ccc(c45)S3(=O)=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +KYZSCWZTZAJPAO-XRWBVPGSSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCCN)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BOZCMJSHFCPRNB-IYTWNDGFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CCc4ccccc4)C3)[C@H](C)[C@H]12 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +MTSXLWMUMULHAP-XXYRGVMWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 ['Cytochalasan alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GRENURBRZXUJTL-QKZKPRJSSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 chembl_34 5.5 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +NYRWZRIVFVWNTD-LDJXVCRRSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WAISLIZUENCUQR-RCIBZJJBSA-N CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)CC3CC12.O=S(=O)(O)O chembl_34 5.5 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DYKFCLLONBREIL-KVUCHLLUSA-N CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34, spark 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RHQFMXKFOLAMTJ-UHFFFAOYSA-N Cc1cc(NC(=N)N)ccc1-c1ccc(-c2ccc(NC(=N)N)cc2C)o1.Cl.Cl chembl_34 5.0 [] [] [] fungi +OFQPTFBFYRYYHK-JTQLQIEISA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OCCC(=O)N1 chembl_34, spark 5.0 4.0 [] [] ['Polyketides'] gram-positive +HKYNHJPFPLZWGQ-CABZTGNLSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OC[C@H](C)C(=O)N1 chembl_34, spark 5.0 5.0 [] [] ['Polyketides'] gram-positive +GCAWGTWEXZQCTN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(C(=O)NCCO)cc21 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QQVHKHXMIQKLRX-UHFFFAOYSA-N CCCCCc1nnn(CC(I)=C(I)I)n1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +GBWPJTGCAFCQTL-UHFFFAOYSA-N IC#CCn1nnc(-c2ccccc2)n1 chembl_34 6.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +NTFPOZFLSRSRRB-UHFFFAOYSA-N CCCc1nnn(CC(I)=C(I)I)n1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IIFXHPSLPRGQQO-LPYMAVHISA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZLCZQDBYYWURNK-FYJGNVAPSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +CWHWOLMDAYSUJX-NGDUWXQLSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3OC([C@@H](O)[C@H](NCCCNC(=O)[C@H](NC(=O)OCc4ccccc4)C(O)C(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] fungi +DIUZBIMXHBXFIN-RQZLPAICSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCCN4CCOCC4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OLDJBENYHJIJDR-ZONPTYSKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CCc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 chembl_34 5.5 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +HGUSAJAQSKFHNV-ULVPQOGNSA-N C/C=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)NCCCN(C)C)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +PTUZLFPIUSJYPJ-UOADPAJPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCCCC3C(N)=O)S[C@H]12 chembl_34, spark 7.0 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BBYAAVYYPMGPNO-OUPOZMNRSA-N CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2S1(=O)=O chembl_34 7.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ATHBCDQPZRXUNJ-UHFFFAOYSA-N Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Cl)c32)c(F)cc1F chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DPVFGCGWVDNSQT-STQMWFEESA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)OC(C)(C)C)C(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SKNPMWFVVSRGRN-RYUDHWBXSA-N COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(C)=O)C(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DMXQRUBFCVRYDK-AWEZNQCLSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC/C(S)=N/1 chembl_34, spark 4.5 [] [] ['Polyketides'] gram-positive +NABHVHFVUABQJQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(C3=NCCCO3)cc21 chembl_34 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZDFAGKZTFKAWEQ-UHFFFAOYSA-N CCCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1.Cl.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HCHBFIOPARJCNG-UHFFFAOYSA-N Br.Br.CCCCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RABCEGPPCZQQFQ-UHFFFAOYSA-N Br.Br.CCCCCCCCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCCCCCCCC)cc2)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LMBQNQNPXRULAQ-UHFFFAOYSA-N Br.Br.N=c1ccn(CCCCn2ccc(=N)cc2)cc1 chembl_34 4.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GONCKNRVLGIBFL-POZPTJLLSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3cc4c(Cl)cccc4s3)C2SC1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VQEWIGYVZJQQKA-TZGCNFNXSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4ccccc4c3)C2SC1 chembl_34 6.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UDVOCWCSFKHVEL-UHFFFAOYSA-N O=C(O)c1cn(CCF)c2nc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +AGMQLGWORLKKKL-UHFFFAOYSA-N C=C(c1ccccc1OCCOc1ccccc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +ABILNPRIFQLNTF-UHFFFAOYSA-N CCC=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +UZQZKENZESOLEQ-UHFFFAOYSA-N CCC=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)n1ccnc1 chembl_34 6.0 [] [] [] fungi +NNORZJGETJQMEP-ZWALUWNASA-N Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nncs4)SC[C@H]23)cs1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QEIVQUMCZWLWHO-AQCTUAEDSA-N CN[C@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(N)=O chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QTQLOUJFCVBZSP-UHFFFAOYSA-N CCCCCCCCS(=O)(=O)CC(N)=O chembl_34 5.0 [] [] [] acid-fast +AUAXXMSDMCGWDR-ZDUSSCGKSA-N CCC(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HZIZESPPYQZSDH-UHFFFAOYSA-N Br.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1 chembl_34 7.0 5.0 [] [] [] gram-positive +SMGTYJPMKXNQFY-UHFFFAOYSA-N CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BFAOPSPNVWUOMT-UHFFFAOYSA-N Br.Br.CCCCCCCCN=c1ccn(CCCCCCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UTKJXJOXCVNJGW-UHFFFAOYSA-N Br.Br.CCCCCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCCCCC)cc2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DMAZLDRQRWHOFL-UHFFFAOYSA-N Br.Br.CCCCCCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +GXCHTZLXTZVAKF-UHFFFAOYSA-N NC1C(OCc2ccc3c(c2O)C(=O)c2ccccc2C3=O)OC(O)C(O)C1O chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CLUDWLBNHDWLNK-UHFFFAOYSA-N NC1C(OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)OC(O)C(O)C1O chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AOJJSUZBOXZQNB-TZSSRYMLSA-N COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 chembl_34, spark 5.0 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZFWULYAEECZVPR-UHFFFAOYSA-N CC(c1cccc(OCc2ccc(Cl)cc2)c1)(n1ccnc1)n1ccnc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ZVFQEULPCBDSHC-UHFFFAOYSA-N CC=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +SBUGMKOAYUBHKI-CXUHLZMHSA-N CCCOc1ccccc1/C(=C\CN(C)C)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FQALOCUNYOSQBV-XRBDEEJKSA-N CCCCC/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@H](O)/C=C/C=C/CCCCC)[C@@H](O)[C@H](c3c(O)cc(O)cc3CO)O[C@@H]2CO)[C@H](O[C@@H]2O[C@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O chembl_34 6.0 [] [] [] fungi +CFJRQJCYYGPSRN-PGBQNPJCSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccc(OC)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 [] [] [] fungi +REOQJRSWFBOGLC-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(OCCF)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NIWYBMDCJIHXJJ-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)CC#N)cc2)C(=O)O1 chembl_34 4.5 gram-positive +JAPHQRWPEGVNBT-UTUOFQBUSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VXSRIICRQMLBQG-UHFFFAOYSA-N CCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ATGMSFNJUHWLOI-UHFFFAOYSA-N Br.Br.CCCCC(CC)CN=c1ccn(CCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +GKTDEGUCEOCCEM-POZPTJLLSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3cc4ccccc4s3)C2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IGTASQYYEUCUIU-TZGCNFNXSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3cccc4ccccc34)C2SC1 chembl_34 4.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HKMHFDDKYGODMY-LPRJTOQXSA-N C/C=C(\c1ccccc1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IWIGIVLWCJPISI-HOEOUQNVSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)CCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.0 [] [] [] fungi +PRRANWSWANZOKB-VZVUDRBYSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 [] [] [] fungi +QPWCCSHZQHVXQV-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UESHIERJRWAELR-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)n2cnc3c(S)ncnc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YXQTZIACDXXVLI-KIDJYRSWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C4CC(CO)=NO4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VJOYOVJEBIVKJU-MDRRPHSGSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C(C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QKEBUPSWLLDIEW-UHFFFAOYSA-N CCCCCCCCCS(=O)(=O)CC(N)=O chembl_34 6.0 [] ['Fatty amides'] ['Fatty acids'] acid-fast +OYBQPDYHWQFUSE-OAHLLOKOSA-N CCCCCCCCC[S@@+]([O-])CC(N)=O chembl_34 5.0 acid-fast +WZPBZJONDBGPKJ-VEHQQRBSSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34, spark 4.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XTEMEWGVAMRCJU-UHFFFAOYSA-N Br.Br.CCCCC(CC)CN=c1ccn(CCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +VJYBDAXMMAGIPC-SFYCDEOASA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3csc4ccc(F)cc34)C2SC1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QPKUELVLEQOFBK-UHFFFAOYSA-N C=C(c1ccccc1SCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GXCNCZXLVNYQKL-UHFFFAOYSA-N C=C(c1ccccc1OCC)n1ccnc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BJJGMBPXYDTMDW-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCCC(C)C)n1cncn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WMEPBUMLSLIAKN-NJWYJBIHSA-O CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(C[N+]34CCN(CC3)CC4)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 gram-positive +UJBLHXFXYXECBB-UHFFFAOYSA-N CCCCCCCCCCSCC(N)=O chembl_34 5.0 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] acid-fast +IMGATKZZPCWNLN-UHFFFAOYSA-N CCCCCCCCCC[S+]([O-])CC(N)=O chembl_34 5.0 acid-fast +YCBSIJYJESPWPW-UHFFFAOYSA-N CCCCCCCCS(=O)(=O)CC(=O)OCc1ccccc1 chembl_34 5.0 [] [] [] acid-fast +PJVQKQUMEWPAAL-UHFFFAOYSA-N COc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ALWMLTKBLUFEAH-JHAYDQECSA-N CCC[S+]([O-])c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 4.0 gram-positive +GERCPJGQFXNHJU-UHFFFAOYSA-N Br.Br.CCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FUDOPVBJYLYCOT-UHFFFAOYSA-N Br.Br.CCCCCCCCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCCCCCCCC)cc2)cc1 chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XYSADZLZJPVVSL-UHFFFAOYSA-N Br.Br.c1cn(CCCCn2ccc(=NC3CCCCC3)cc2)ccc1=NC1CCCCC1 chembl_34 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +BRJJFBHTDVWTCJ-UHFFFAOYSA-N CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl chembl_34, coadd_03_01-02-2020 6.5 5.25 6.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +XHUKEYSONGRMID-UHFFFAOYSA-N C=C(c1ccccc1OCCCOc1ccc(Cl)cc1)n1ccnc1 chembl_34 5.0 [] [] [] fungi +PUAAXMSLUSCLDA-UHFFFAOYSA-N C=C(c1ccccc1OCCCc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QIMWGLMXQLRMTD-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OC(C)c1ccccc1)n1ccnc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ALIRPAWULSNGPC-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCc1ccc(C)cc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PYYDFLNVNJVSOC-FBCYGCLPSA-N CC(C)COc1ccccc1/C(=C\CN1CCOCC1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DKZKHPNSAJPWEQ-BQJWGBQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C/C(C)=C/[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BTAAFQVESJYBDU-NJFIGMEYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(/C=C/c5ccccc5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HFYJCYZAYFIQJN-MXEDCDSOSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@@H]4OC(C)(C)CO[C@@H]4[C@@H](C)O2)C13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +BPVNJNBTESVCGD-KCOCAMJSSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@H]2O)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CCXZBVABAAGXRB-QEOCANPKSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C(C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)NCCC(O)CCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)C2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc3ccc(cc3)Oc3cc2ccc3O)NC(=O)[C@H](CC(N)=O)NC1=O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJJSLDLLKPSZFW-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(CO)cc2)C(=O)O1 chembl_34 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YLXRMPKCGHQFLM-LSLKUGRBSA-N CCC(O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IFZMLCWQHUAOIW-UHFFFAOYSA-N CC=C(c1ccccc1OCc1ccc(Cl)cc1Cl)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YCNWHPNUZNMSPX-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BRTGQURUOZPPCN-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCc1ccc(Cl)cc1Cl)n1ccnc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DIMQLUQZVZGJDS-KPMCKEOLSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.0 [] [] [] fungi +JLNVGCLYVYILNI-CTNGQTDRSA-N CCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1 chembl_34 4.0 fungi +ABALKWOJYYSGDF-UHFFFAOYSA-N CCCCCCCC[S+]([O-])CC(=O)OC chembl_34 5.0 acid-fast +BIYGBBXCWDVMQE-UHFFFAOYSA-N CCCCCCCC[S+]([O-])CC(=O)OCc1ccccc1 chembl_34 5.0 acid-fast +OAVILOZFSPXLGU-AWEZNQCLSA-N CCCC(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BSDZSHFIKXJHFU-QHIQZGGMSA-N CC(=O)NC[C@H]1CN(c2ccc([S+]([O-])CF)cc2)C(=O)O1 chembl_34 5.0 gram-positive +RQVIEDMOQHQLAG-NCWAPJAISA-N CC(=O)NC[C@H]1CN(c2ccc(C(C)O)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RYTTWOVTZKVWTO-YBTHPKLGSA-N CC(=O)NC[C@H]1CN(c2ccc([S@+](C)[O-])cc2)C(=O)O1 chembl_34 5.0 gram-positive +LHSXUXHBJAVVBD-UHFFFAOYSA-N Br.Br.N=c1ccn(CCCCCCCCCCn2ccc(=N)cc2)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WRGYLYUISVGZHZ-UHFFFAOYSA-N Br.Br.CCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +MMYGFIVAQAIADR-UHFFFAOYSA-N Br.Br.c1cn(CCCCCCn2ccc(=NC3CCCCC3)cc2)ccc1=NC1CCCCC1 chembl_34 5.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MTIYSTVKAUJOGE-UHFFFAOYSA-N Br.Br.Clc1ccc(N=c2ccn(CCCCCCCn3ccc(=Nc4ccc(Cl)cc4)cc3)cc2)cc1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KYZKXXWFBPOWKR-SFYCDEOASA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3csc4cc(Cl)c(Cl)cc34)C2SC1 chembl_34 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RRFCLKRFYXRJJP-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccc([N+](=O)[O-])cc1)n1ccnc1 chembl_34 5.0 fungi +RQBXVFNJQXEVFE-UHFFFAOYSA-N C=C(c1cc(Cl)cc(Cl)c1OCc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +CYOSTCDYSHKPOG-DHDAWNHQSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 [] [] [] fungi +HLJSMPJNAGHJAW-KIISBFLUSA-N CN[C@@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C(C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)NCCCC(O)CCCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)C2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc3ccc(cc3)Oc3cc2ccc3O)NC(=O)[C@H](CC(N)=O)NC1=O chembl_34 3.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AKNNTGPJZUZMQW-JZYMCLRRSA-N CCC/C(=N/O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HECHNJYAICFVIH-LBPRGKRZSA-N CCS(=O)(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BIOZKVKRBNJIHL-UHFFFAOYSA-N Br.Br.N=c1ccn(CCCCCCn2ccc(=N)cc2)cc1 chembl_34 4.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YNHDGYCQDQFZAV-FSPCMZJNSA-M CO/N=C(/C(=O)N[C@H]1CN(OCC(=O)[O-])C1=O)c1csc(N)n1.[K+] chembl_34 4.5 5.0 gram-negative +JZBHAIOSWAOHPJ-CTRAYMKSSA-M CO/N=C(\C(=O)N[C@@H]1C(=O)N(OCC(=O)[O-])[C@H]1C)c1csc(N)n1.[K+] chembl_34 4.5 7.0 gram-negative +LLEJVXCLBACDIP-POZPTJLLSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3cc4c(s3)CCCC4)C2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XDCAHIRQFZBTOH-UHFFFAOYSA-N C=C(c1ccc(Cl)cc1OC)n1ccnc1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QMFKLDWQHJVRJZ-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCc1ccsc1Cl)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DXJVYRZWISVTDV-FRKPEAEDSA-N CC(C)COc1ccc(Cl)cc1/C(=C\CN(C)C)n1cncn1 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +SMJUBHUOGMYWMZ-KNTRCKAVSA-N C/C(CN(C)C)=C(/c1ccccc1OCC(C)C)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PXNMTNUVFFXMDM-RIRQAGSXSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 [] [] [] fungi +KOPQCISHTKLHJW-QHCPKHFHSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C#N)cc5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +ARXFMMAJZCTMKE-JEYGXNPXSA-N Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cnns4)SC[C@H]23)cs1 chembl_34 7.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BXATXLLWRCNQIU-HJWRWDBZSA-N CCCCCCC/C=C\S(=O)(=O)CC(N)=O chembl_34 5.0 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] acid-fast +URAMNIUDXBAFQH-ZDUSSCGKSA-N C#Cc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 [] [] [] gram-positive +MRAJLIHQZAOPDN-UHFFFAOYSA-N CCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KTAUBMGPEIGBNW-UHFFFAOYSA-N CCCCCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCCCCC)cc2)cc1.Cl.Cl chembl_34 6.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QNWSBSOKYWKOHR-UHFFFAOYSA-N Br.Br.CCCCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ASLIPLVMBJAGEL-UHFFFAOYSA-N Br.Br.c1cn(CCCCCCCCCn2ccc(=NC3CCCCC3)cc2)ccc1=NC1CCCCC1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LSXQZILBZOUMMA-UHFFFAOYSA-N CS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc(N=c2ccn(CCCCn3ccc(=Nc4ccc(Cl)cc4)cc3)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XUNJSZSMARVWBT-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(-c3ccncc3)c(F)cc2c1=O chembl_34 7.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +POIKGFCPMLUKBS-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +SKASVPHAMZCZQV-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XGMAJGBFBJBIAY-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +AJNJAWKZOJAEGG-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCc1ccc(C(=O)OC)cc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ILPMYFSFRQPKGT-UHFFFAOYSA-N C=C(c1ccccc1N(Cc1ccc(Cl)cc1)C(=O)C(F)(F)F)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NQEDDEJCJDTQCS-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(C)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VIGONTZOAANXEZ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4nccs4)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SPDGRWIGMIHIAC-GGAORHGYSA-N CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1 chembl_34 6.0 fungi +CFLBJVXONUINNJ-CFULYJLOSA-O CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(C[N+](C)(C)C)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 gram-positive +OJMFVVBMFMFRSC-FOZLQOBKSA-O CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(C[N+](C)(C)CCO)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 gram-positive +BXATXLLWRCNQIU-CMDGGOBGSA-N CCCCCCC/C=C/S(=O)(=O)CC(N)=O chembl_34 5.0 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] acid-fast +XLZLIRFYWVMURC-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(C(C)C)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KGTTWGJGZYYXRY-ZDUSSCGKSA-N C=Cc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MLWSMUSSTWAZNE-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(C(C)(C)O)cc2)C(=O)O1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WOUDXEYYJPOSNE-KJRDOUMZSA-N C=C1CCOC2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +YQCAVPATKWREOZ-UHFFFAOYSA-N CCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1.Cl.Cl chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +INPKMMVKQMXNPH-UHFFFAOYSA-N CCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BZNJXRQMVPLKSG-UHFFFAOYSA-N Br.Br.CCCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XDFIDTRLOMZXEH-UHFFFAOYSA-N Br.Br.CCCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WNMJLUUWZSIHDO-UHFFFAOYSA-N Br.Br.c1cn(CCCCCCCCn2ccc(=NC3CCCCC3)cc2)ccc1=NC1CCCCC1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GHXZTYHSJHQHIJ-UHFFFAOYSA-N N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1 chembl_34, spark 6.0 5.5 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +ORSIQGGREZLJBD-ZBFVHZJFSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3csc4c(F)cccc34)C2SC1 chembl_34 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XBMRNKYMZBXMMY-UHFFFAOYSA-N C=C(c1ccccc1OCC(C)C)n1ccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JFOVESGGJQMCCK-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCCCOc1ccc(Cl)cc1)n1ccnc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CMAGGABCSOCKJN-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCCCc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ISWGRZIXFXZLRY-RGVLZGJSSA-N CN(C)C/C=C(\c1ccccc1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IYXZBACIPVGGRE-OUCWALHYSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.5 [] [] [] fungi +UAGYSUDZRKVPQO-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C(N)=O)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MAVSIXFEWDQVGP-QUCCMNQESA-N CCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1 chembl_34 4.0 fungi +XCWZLHSBHRAXMD-FDYYUAMWSA-N CC1O[C@H]2[C@H](O)[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C5(C=O)CC3C=C(C(C)C)C45C(=O)O)O[C@H](C)[C@H]2O1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CCUALZKNKMZHEI-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc([N+](=O)[O-])cc2)C(=O)O1 chembl_34 6.0 gram-positive +JEMLNXSEZBKLOB-AWEZNQCLSA-N CC(=O)Cc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MIAVDIYDERRKMV-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JMAHXSFLEGDAEG-UHFFFAOYSA-N Br.Br.CCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DCWUVBGEQQEGBK-UHFFFAOYSA-N CS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc(N=c2ccn(CCCCCCn3ccc(=Nc4ccc(Cl)cc4)cc3)cc2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FDXWLZVPVJRHLG-UHFFFAOYSA-N NC1C(OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)OC(O)C(O)C1O chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UZIXWKQHCIOPLV-POZPTJLLSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3csc4ccccc34)C2SC1 chembl_34 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KPZCKTSDLFQVDS-TZGCNFNXSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3cccc4ccc(Cl)cc34)C2SC1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CBAOYABKVGXZPD-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCCC)n1ccnc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +YKEGJWNMWZFKQF-UHFFFAOYSA-N C=C(c1ccccc1OCCCC)n1ccnc1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +ATDCAUDMJPLMIB-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OC(C)c1ccc(Cl)cc1)n1ccnc1 chembl_34 5.0 [] [] [] fungi +XVBLKBBIDUBWTI-UHFFFAOYSA-N C=C(c1cc(Cl)cc(Cl)c1OCc1ccsc1Cl)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OPCWPPZEELUTNP-HIBDYWNCSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccc(CC)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 [] [] [] fungi +PRDGLNUQULTTDM-QUEDAWRGSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2cccc(-c3ccc(OC)cc3)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 [] [] [] fungi +CSNYKSFDUYYISU-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)N(C)C)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CLSYVRDNZGMZGF-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(Br)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WJEYWBWCUIZYBO-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NJSYAIMNFYZPQK-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)n1cnc2c(S)ncnc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JLYJGBJQXWQKEA-JZOOFWKTSA-N CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)[C@]12C[C@]2(CCC=C(C)C)C(=O)O chembl_34 7.0 6.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +GKNBLKDDQLNAIV-UHFFFAOYSA-N CC(C)CCCC(C)CCS(=O)(=O)CC(N)=O chembl_34 5.0 [] [] [] acid-fast +OKIDQCNCGHERRL-UHFFFAOYSA-N CCCCCCCN=c1ccn(CCCCCCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IXIZSOBFRZQPSF-UHFFFAOYSA-N CCCCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +AUGBLNBLUKUREA-UHFFFAOYSA-N c1ccc(C(c2ccccc2)(n2ccnc2)n2ccnc2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RNOWKYOMKUYXKZ-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OC(C)C)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RXYLMHRPAZCVTR-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCc1ccc(C)cc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IWKXCFWFBCOZNN-UHFFFAOYSA-N CC(C)=C(c1cc(Cl)ccc1OCCCOc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +SOVGRWXJYDGBNX-UHFFFAOYSA-N CCCOc1ccc(Cl)cc1C(=C(C)C)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XGBIJXSJYPTYDQ-UHFFFAOYSA-N CCCCOc1ccccc1C(=C(C)C)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XFNYESNYVAPTLN-RQZCQDPDSA-N CC(C)COc1ccccc1/C(=C\CN(C)C)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PDVFOSJUHWCXIW-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccccn5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WYASGEAUOQTQNL-UUYOSTAYSA-N C/C(=N/N=C(/S)N/N=C(\S)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 chembl_34, spark 3.0 3.0 [] [] [] gram-positive +CMVAPZKVBYPPFI-DLCSEPQUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C4CC[N+](C)(C)O4)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 7.0 7.0 gram-positive +PKYKUYLJSFDMAT-SOCWXVKASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](c4cc(CO)on4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BYHRCANMOASHKV-MEFGMAGPSA-N S=C(N/N=C(/c1ccccn1)C12CC3CC(CC(C3)C1)C2)NNC(=S)c1ccc(Cl)cc1 chembl_34, spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +GVEZIHKRYBHEFX-NQQPLRFYSA-N C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O chembl_34, spark 4.0 4.0 6.0 6.0 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] fungi +NDZAZTQYBOMSMF-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XZHXNTSAPKMXKG-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)C(C)C)cc2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HULWJAWWRJOURG-MLCCFXAWSA-N CCCC(O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZSZLMNHKBXQBRC-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IAMPQARVVDDPBX-UHFFFAOYSA-N CCCCCCN=c1ccn(CCCCCCCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1.Cl.Cl chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SFFTXDKTOGVBDB-UHFFFAOYSA-N Br.Br.Clc1ccc(N=c2ccn(CCCCCn3ccc(=Nc4ccc(Cl)cc4)cc3)cc2)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PDVLTFZXHBOZGR-VFYZQUTRSA-M CO/N=C(/C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C)c1csc(N)n1.[K+] chembl_34 5.0 7.0 gram-negative +HLNLVZGXLFKQFQ-TZGCNFNXSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4cc(Cl)ccc4c3)C2SC1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AUNWUJFQZPFZSS-UHFFFAOYSA-N C=C(c1ccccc1OC(C)c1ccccc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +WECUDKAHIZNMMA-UHFFFAOYSA-N C=C(c1ccccc1OC(C)c1ccc(OC)cc1)n1ccnc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +PFBZQHLGVCDSLX-UHFFFAOYSA-N CC(C)=C(c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1)n1ccnc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PUIVWZCTRMQOHQ-AWEZNQCLSA-N CCCc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OSLKRVUFLSRRAZ-UHFFFAOYSA-N Br.Br.CCCCCCCN=c1ccn(CCCCCn2ccc(=NCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MPBBCVJLHPJREC-UHFFFAOYSA-N CCCCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NQXBPECNUATGLV-UHFFFAOYSA-N C=C(c1ccccc1OC(CCC)c1ccccc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZJTYSCYPGUTJHR-CPSFFCFKSA-N C/C=C(/c1cc(Cl)ccc1OCCC)n1ccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IUYFHSROOFIMPQ-QHCPKHFHSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C)cc5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZXDPBFJVVTKKR-UHFFFAOYSA-N CC(C)CCCCCCCS(=O)(=O)CC(N)=O chembl_34 6.0 [] [] [] acid-fast +BCBHZUHBNUKJEG-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(C)cc2)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XPGMLCMFLCBCAK-LBPRGKRZSA-N COC(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +YTOXGCJUQFPVIV-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(Sc3ccccc3)cc2)C(=O)O1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RYTTWOVTZKVWTO-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc([S+](C)[O-])cc2)C(=O)O1 chembl_34 5.0 gram-positive +SLULMDWNRXSYKQ-UHFFFAOYSA-N Br.Br.N=c1ccn(CCCCCCCCn2ccc(=N)cc2)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ILNBPDPKXGGJTB-UHFFFAOYSA-N Br.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1 chembl_34 7.0 5.5 [] [] [] gram-positive +RGCULSDUAFILML-UHFFFAOYSA-N NC1C(OCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3=O)OC(O)C(O)C1O chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HIXPUPKOKZMSKP-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccc(OC)cc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YCJAFDSABDEJMF-UHFFFAOYSA-N C=C(c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 5.0 [] [] [] fungi +WSICPZVXIGSDQT-UHFFFAOYSA-N CCC=C(c1cc(Cl)ccc1OCc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HKMHFDDKYGODMY-VKNLYSTLSA-N C/C=C(/c1ccccc1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BFQSOMQYERMSIB-NCFPUACSSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2cc3ccccc3c3ccccc23)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.5 [] [] [] fungi +RYWKKMYBMSIWCL-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(-c5cccs5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MGKPWZDMOVJLHX-MVSVRZKMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C4CCN(C)O4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IWPXPZGHSIXNHF-MBCIYFQRSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2O)C(C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)NCC(O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)C2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc3ccc(cc3)Oc3cc2ccc3O)NC(=O)[C@H](CC(N)=O)NC1=O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OYBQPDYHWQFUSE-UHFFFAOYSA-N CCCCCCCCC[S+]([O-])CC(N)=O chembl_34 5.0 acid-fast +CXVLDFOZDALWKT-UHFFFAOYSA-N NC(=O)CS(=O)(=O)CCCCCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IWVLHDMJLRWKLA-POZPTJLLSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@@H](N)c3cc4cc(Cl)ccc4s3)C2SC1 chembl_34 6.5 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HSXRGJKRQAPDIN-UHFFFAOYSA-N O=C(O)c1cn(CCF)c2nc(-c3ccncc3)c(F)cc2c1=O chembl_34 6.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CEUDXXPJKVQIMG-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccncc3)nc21 chembl_34 6.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LWBJLVRIXOMHDF-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OC)n1ccnc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MWYXMQMCSUVTJM-UHFFFAOYSA-N CCC(CC)=C(c1cc(Cl)ccc1OC)n1cncn1 chembl_34 4.0 [] [] [] fungi +SVMFFMBPTWRIPQ-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5cccs5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KJOHJYIIVRCXIX-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +NKYQMJOSFUUYAF-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1Sn1cnc2c(S)ncnc21 chembl_34 6.0 acid-fast +NFEHZKXTTYRMHM-IZLXSDGUSA-N NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)Cc2ccc(cc2)Oc2c(O)ccc(CC(=O)O)c2NC1=O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +QIJMBXFFPXXEEH-UHFFFAOYSA-N NC(=O)CS(=O)(=O)CCCCCCc1ccccc1 chembl_34 5.0 [] [] [] acid-fast +IRWPMWLWAWBHHH-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)CCl)cc2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZFGRNIDLLGKSHQ-QAOXUVENSA-N CC(=O)NC[C@H]1CN(c2ccc([S+]([O-])C(F)(F)F)cc2)C(=O)O1 chembl_34 6.0 gram-positive +YMGKMEBBAVAGTK-UHFFFAOYSA-N CCOC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +OIAZVLZXAHABJK-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(C#N)cc2)C(=O)O1 chembl_34 5.0 gram-positive +PRDOVQIWKBTLDX-UHFFFAOYSA-N Br.Br.CCCCC(CC)CN=c1ccn(CCCCn2ccc(=NCC(CC)CCCC)cc2)cc1 chembl_34 6.0 4.5 [] [] [] gram-positive +BFYNAFICBULAEB-UHFFFAOYSA-N Br.Br.c1cn(CCCCCn2ccc(=NC3CCCCC3)cc2)ccc1=NC1CCCCC1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +LHPFIAPAKBTEHF-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +LMGZQSBFQPKKCO-UHFFFAOYSA-N C=C(c1ccccc1OC(C)c1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ZJTYSCYPGUTJHR-LNKIKWGQSA-N C/C=C(\c1cc(Cl)ccc1OCCC)n1ccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YLKMFVJRIVUMES-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4ccno4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TWVYARUVPDMSNR-UHTGNWHCSA-N Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CC(=O)O)SC[C@H]23)cs1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WBQHUOVJHKJWKL-RVQSKJBDSA-N CNCC1OC(Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc2ccc4O)[C@H](O)c2ccc(c(Cl)c2)O3)C(OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)C(O)C1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LNQQQUPODLUGNF-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1S(=O)(=O)n1cnc2c(S)ncnc21 chembl_34 6.0 acid-fast +YORLHZSEDHNXHU-WRSVWVKZSA-N COc1ccc2c([C@@H](N)C(=O)NC3C(=O)N4C(C(=O)O)=C(C)CSC34)csc2c1 chembl_34 5.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MWJOCTMDTPLUDX-UHFFFAOYSA-N C=C(c1ccccc1OC)n1ccnc1 chembl_34 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +UAXBUPMGKAFCJS-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCCc1ccccc1)n1ccnc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BLOONDMAYXJDEF-BOPFTXTBSA-N COc1ccc(Cl)cc1/C(=C/c1ccccc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +OUKZNYMQRNXOCE-UHFFFAOYSA-N CC=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NYVZIXJQAXEWLE-UHFFFAOYSA-N C=C(c1cc(Cl)cc(Cl)c1OCc1ccsc1)n1ccnc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +OHFSTPFKLUPEKH-REZTVBANSA-N CC(C)COc1ccc(Cl)cc1/C(=C\CN(C)C)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CMCZIVDVEZHUMZ-HWWOHPPWSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccc(OC(C)C)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 [] [] [] fungi +FJLMQECSTZXMIG-QFIPXVFZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LSJGOBGIWGSSRX-VIMLLKKPSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@@H]4OC(=S)O[C@@H]4[C@@H](C)O2)C13C(=O)O chembl_34 5.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ISIVMNCKPOMYHU-UHFFFAOYSA-N Nc1cccc(S(=O)(=O)n2cnc3c(S)ncnc32)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YABWOCJHKKFQIN-PQFXGCPVSA-N CC(C)C[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +IHBVXEPAVXGJOO-WCNAJEBDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C4CC[N+](C)(CC(N)=O)O4)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 7.5 7.0 gram-positive +RAKVLDVIIRBGPK-UHFFFAOYSA-N CCCCc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BOWSHBSXFJENTE-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(Cl)cc2)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MVRNGHUHSOHQQC-UHFFFAOYSA-N Br.Br.CCCCCCN=c1ccn(CCCCn2ccc(=NCCCCCC)cc2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JFHVMPLIKLPKCD-UHFFFAOYSA-N Br.Br.CCCCCCCN=c1ccn(CCCCn2ccc(=NCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GYNUDHCRMICMCJ-UHFFFAOYSA-N Br.Br.CCCCCCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +KDTNPAMVDCXCST-UHFFFAOYSA-N Br.Br.Fc1ccc(N=c2ccn(CCCCCCCCn3ccc(=Nc4ccc(F)cc4)cc3)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZMOWOBXWTQPZDP-SFYCDEOASA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3csc4cc(Cl)ccc34)C2SC1 chembl_34 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CCSAHKZKNKQIRE-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCCCC)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PYLKRJAXTMDBOX-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCC(C)C)n1ccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SZXZLMOYORHLMM-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccc(C)cc1)n1ccnc1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XVKAYXBOAPCCHJ-WJQSLGKVSA-N CC1O[C@H]2[C@H](C[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C5(C=O)CC3C=C(C(C)C)C45C(=O)O)O[C@@H]2C)O1 chembl_34 8.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MYLGGNIYTZPDGN-KSEXSDGBSA-N C/C(=N/N=C(/S)N/N=C(\S)c1ccc(Cl)cc1Cl)C12CC3CC(CC(C3)C1)C2 chembl_34, spark 4.0 3.0 [] [] [] gram-positive +KYAGGFDVLXQVAI-WNHGOZILSA-N C/C(=C\C1OC(C)(C)O[C@@H]1[C@H](C)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3/C(C(=O)O)=C\C[C@H]12)C(=O)O chembl_34 4.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] acid-fast +SYQNUQSGEWNWKV-XUIVZRPNSA-N C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O chembl_34 4.0 6.0 5.0 [] [] [] gram-negative +ZSBKHQJKNWSWTI-LWLPBDFMSA-N CC(=O)NC[C@H]1CN(c2ccc(/C(C)=N\O)cc2)C(=O)O1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXNRCQTYCRNGMW-ZSXCLMKOSA-N CO/N=C(/C(=O)NC1CN(/N=C/C(=O)O)C1=O)c1csc(N)n1 chembl_34, spark 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FEZVYNCIWXELQV-SFYCDEOASA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3csc4cccc(F)c34)C2SC1 chembl_34 4.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CFXABONXKNICED-UHFFFAOYSA-N C=C(c1ccccc1)n1ccnc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +NQMUHJQOYQAVOY-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccccc1Cl)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ULGYICCRQDEBRL-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCC(C)(C)C)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KVLXHQWDSCGKDV-WIPJFJAHSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(CCCC)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 [] [] ['Polyketides'] fungi +JERLYOCIRYXODN-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(-c5nccs5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HETNKQKFXQTDLH-TYKCMBHISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN(C)C)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NTNYOEWHSDAOND-FTKOUANHSA-N CCOC(=O)C1=NOC([C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WOHJNSKIAHVQNU-LZYBPNLTSA-N CO/N=C(/C(=O)NC1CN(NCC(=O)O)C1=O)c1csc(N)n1 chembl_34, spark 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CAGUOMLTIABYPA-ZDUSSCGKSA-N CCCSc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JRPPHYMLOGZESN-UHFFFAOYSA-N Br.Br.CCCCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RFYZIZFBCIDKTG-UHFFFAOYSA-N Br.Br.CCCCCCCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCCCCCCC)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CPYNXNGTBPQZNC-UHFFFAOYSA-N Br.Br.Fc1ccc(N=c2ccn(CCCCCCn3ccc(=Nc4ccc(F)cc4)cc3)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JGFSVSVBBWKROI-UHFFFAOYSA-N C=C(c1ccccc1OCCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +SXVYLQUTNQFORB-UHFFFAOYSA-N C=C(c1ccccc1OCCCc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NKSJJXFADQWWOC-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCCCOc1ccccc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XKTAAOWQASKLQI-UHFFFAOYSA-N CC(C)=C(c1cc(Cl)ccc1OCc1ccc(C)cc1)n1ccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HNHVHUMQGDBOEM-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCCc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BKCFQJSFDAFXNM-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OC(C)c1ccsc1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +YYLAIDAMTUZKMJ-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(COC(=O)N(C)C)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BPVNJNBTESVCGD-GCIVNQTASA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@@H]2O)C13C(=O)O chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YRDYRYVOGKAQIH-HFTWOUSFSA-N S=C(N/N=C(/c1ccccn1)C12CC3CC(CC(C3)C1)C2)NNC(=S)c1ccc(Cl)cc1Cl chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +YTOOSUMMYWJJHY-NJWYJBIHSA-O CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(C[N+](C)(C)CCN(C)C)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 gram-positive +YJGMLBISALRTRW-JHTWGMIWSA-N C/C=C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 7.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UKODUNCZSLPWBU-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)CBr)cc2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RNDLILOZVAGLNU-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(N)cc2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SWQHBCFLEJSIDY-YBFXNURJSA-N C=CCOC(=O)CNN1CC(NC(=O)/C(=N/OC)c2csc(N)n2)C1=O chembl_34, spark 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YRGZQHXUINGJFN-LSWWBPAMSA-N COc1ccc2cc([C@@H](N)C(=O)NC3C(=O)N4C(C(=O)O)=C(C)CSC34)ccc2c1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OICFIAHUERVQCT-UHFFFAOYSA-N CCC(CC)=C(c1cc(Cl)ccc1OCCC(C)C)n1cncn1 chembl_34 6.0 [] [] [] fungi +AFXLVZOPGHMKSO-KTGCNCNQSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(Oc3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 [] [] [] fungi +MFCVCYIDIOFRLW-ITDJRKQSSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 [] [] [] fungi +RTGMGCKOBBKBNN-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(-c5csnn5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RHNPJTYXJJMRBH-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)n1cnc2c(S)ncnc21 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +NSBBSKYKIYBZKF-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)COC(C)=O)cc2)C(=O)O1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +UXTRGYDURMSHAK-SXWUCCAISA-N CC[S+]([O-])c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 gram-positive +QNUCEJRXAJJQBU-ZDUSSCGKSA-N CCCS(=O)(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UZTZFVASHBYFNE-SFYCDEOASA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3csc4ccc(Cl)cc34)C2SC1 chembl_34 5.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RCNKUUQVVVJRNW-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OCCCc1ccccc1)n1ccnc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HBDSKKLCLAQAKJ-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OC(CC)c1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BOLHNCIMSMWFJJ-QBROUFQSSA-N C/C=C(\c1ccccc1OC(C)c1cccc(Cl)c1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SMJUBHUOGMYWMZ-MNDPQUGUSA-N C/C(CN(C)C)=C(\c1ccccc1OCC(C)C)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UJLFRJFJTPPIOK-RRLZALBBSA-N CCC(O)/C=C/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CCC(C)CC)[C@@H](O)[C@@]3(OCc4cc(O)cc(O)c43)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O chembl_34 6.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +FQYKLSUJOMVTBJ-HWWOHPPWSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccc(OCCC)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 [] [] [] fungi +OREXFCFXJSNMOW-QHCPKHFHSA-N COc1cccc(-c2cc(CN3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)on2)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JPETYBGNKHKLGQ-UXXOWVPWSA-O CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(C[N+](C)(C)Cc3ccccc3)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 gram-positive +JITSXWCNSSVOPM-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)n2cnc3c(S)ncnc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NXYWCULPGSAJOR-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)n2cnc3c(S)ncnc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VLPAVMKFNJEQQE-AOLOHYPUSA-N CNC(CC(C)C)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NCC(O)CNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CN)NC(=O)[C@@H](CC(C)C)NC chembl_34 5.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AMNDVZSZNQTIAD-UHFFFAOYSA-N CCCCCCCCCCCCS(=O)(=O)CC(N)=O chembl_34 5.0 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] acid-fast +NUGZFCAOPMAVCT-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(Br)cc2)C(=O)O1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QXKBSWAARYHOJE-UHFFFAOYSA-N Br.Br.N=c1ccn(CCCCCCCCCCCCn2ccc(=N)cc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JGADTBUZJFDBCP-UHFFFAOYSA-N CCCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +VBGWTAGNJZKBOV-UHFFFAOYSA-N Br.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +IFGKSEBXLQTMBJ-UHFFFAOYSA-N Br.Br.CCCCCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OZSZOSSGKPKCOU-UHFFFAOYSA-N Br.Br.CCCCCCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCCCCCC)cc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YZLTYQBJXMQWGX-UHFFFAOYSA-N Br.Br.c1cn(CCCCCCCn2ccc(=NC3CCCCC3)cc2)ccc1=NC1CCCCC1 chembl_34 5.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +STQGQHZAVUOBTE-VGBVRHCVSA-N COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 chembl_34 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZCOKAEYUKSXRAG-UHFFFAOYSA-N O=C(O)c1cn(CCO)c2nc(-c3ccncc3)c(F)cc2c1=O chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AQIDNAYRXOQAPT-UHFFFAOYSA-N C=C(c1ccccc1OCCC(C)C)n1ccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QEQBKXYTTRQMCF-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccc(CC)cc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CKDPRNYHLYLZCG-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccc(Cl)c(Cl)c1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +VUAQLFNKEJARIM-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OC(C)c1cccc(Cl)c1)n1ccnc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KEABAXCKLRPQHZ-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NPPRRLASUASJMN-QFIPXVFZSA-N COc1ccc(-c2cc(CN3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)on2)cc1OC chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HSUISWHEOQVNIJ-UHFFFAOYSA-N CN(C)S(=O)(=O)n1cnc2c(=S)[nH]cnc21 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +RYTTWOVTZKVWTO-ZOZMEPSFSA-N CC(=O)NC[C@H]1CN(c2ccc([S+](C)[O-])cc2)C(=O)O1 chembl_34 5.0 7.0 acid-fast +USYQXNCQSKPWIQ-UHFFFAOYSA-N Br.Br.CCCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCC)cc2)cc1 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +BNLOCOXFGGZLJW-UHFFFAOYSA-N C=C(c1ccc(Cl)cc1)n1ccnc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KTVZIXJLAPLDTE-UHFFFAOYSA-N C=C(c1ccccc1OCCc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DOROWNLDXLQFDB-UHFFFAOYSA-N C=C(c1ccccc1OC(CC)c1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RFDXAGHQFGSDIZ-UHFFFAOYSA-N CC=C(c1cc(Cl)ccc1OCc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HDNJEQOZYCMWBM-FBAJJSPLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@@H](C)C[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AFGZPJQZGUOYGF-HNNXBMFYSA-N COc1cc(C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)on1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KQKGJHALQGPVOA-QNBHEMOXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2OC2CC(C)(NCc3ccc(COc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XHFDLHDZJBWKEA-MHHINBIQSA-N C/C(=C\[C@H](O)[C@H](O)[C@H](C)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3/C(C(=O)O)=C\C[C@H]12)C(=O)O chembl_34 4.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] acid-fast +CXJTYJGMXQPLRX-UHFFFAOYSA-N Br.Br.N=c1ccn(CCCCCCCCCn2ccc(=N)cc2)cc1 chembl_34 5.0 3.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NDJUXKXCZGCBFU-UHFFFAOYSA-N Br.Br.CCCCCCN=c1ccn(CCCCCn2ccc(=NCCCCCC)cc2)cc1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +JOGFBVYVGSIGGG-UHFFFAOYSA-N Br.Br.CCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCC)cc2)cc1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +AZGKMXZCDRKECG-UHFFFAOYSA-N Br.Br.CCCCCCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VMYUPSYAKFHFDG-UHFFFAOYSA-N Br.Br.CCCCCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCCCCCC)cc2)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CZGSZUVBPSYURK-UHFFFAOYSA-N Br.Br.Clc1ccc(N=c2ccn(CCCCCCCCCn3ccc(=Nc4ccc(Cl)cc4)cc3)cc2)cc1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CZFDCZNSYRWLOV-UHFFFAOYSA-N NC1C(OCc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)OC(O)C(O)C1O chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VNHOPSYZRNBBLV-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +BESPVPRECSRBAX-UHFFFAOYSA-N C=C(c1ccccc1OCCC)n1ccnc1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VGNOHHDFQZNJCE-UHFFFAOYSA-N C=C(c1c(Cl)ccc(Cl)c1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 5.0 [] [] [] fungi +CCICQPYJDAUYAF-UHFFFAOYSA-N C=C(c1cc(Cl)ccc1OC(CCC)c1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SVFDLOZVMAIJMA-UHFFFAOYSA-N CC(C)=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1)n1ccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KYLFHZFJVNTNBR-QFIPXVFZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LBNMNMKUBVCLFZ-KRWDZBQOSA-N COc1cc(CN2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)on1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RGQGAYAIEAHNJL-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C(F)(F)F)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UQEWFBJPGKYCAM-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(COC(N)=O)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BUWPBCNPUSDFRU-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(-c5cnsn5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VFVJNOUIJKMRRF-XGCRVMJKSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@@H]4OCO[C@@H]4[C@@H](C)O2)C13C(=O)O chembl_34 8.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +QNJSXDZZVJSONC-UHFFFAOYSA-N CCCCCCCCCCS(=O)(=O)CC(N)=O chembl_34 6.0 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] acid-fast +ZDNUAEUKCFIECT-NSHDSACASA-N CSc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XSWDVSVZJZJCAW-UHFFFAOYSA-N Br.Br.CCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +WNTREYOJOGBBIT-UHFFFAOYSA-N Br.Br.CCCCCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCCCCC)cc2)cc1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MBIBPEDDWDACRY-SFYCDEOASA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3csc4cc(F)ccc34)C2SC1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DOFARGWBIZFTGU-TZGCNFNXSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccc4cccc(Cl)c4c3)C2SC1 chembl_34 6.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VMNNBMLSSMICIO-UHFFFAOYSA-N C=C(c1ccccc1OCCOc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +YFQJWGBBIHEXRT-UHFFFAOYSA-N CCCOc1ccccc1C(=C(C)C)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NKFHBJDTAKRWPY-KPKOWNNVSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc3c(c2)-c2ccccc2-3)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 [] [] [] fungi +HSPCYTRRYYAFIK-IRLDBZIGSA-N CCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1 chembl_34 5.0 fungi +CDVRFBGCECZUCK-IQMBWOEHSA-N Cc1nc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OCc4cc(=O)c(O)cn4O)c4csc(N)n4)[C@H]3CS2)sc1CC(=O)O chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RCHVVGVZBCTNQU-VIMLLKKPSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]2C[C@@H]4OC(=O)O[C@@H]4[C@@H](C)O2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PSSWFEZNDJSYJN-AWEZNQCLSA-N CC(=O)NCC(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +WCEKNFFZPHJTNR-CJTQKWKHSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=N\O)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XQRCQLUSTRGNEX-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(S(=O)(=O)CF)cc2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VCYGHZNRMIOJQG-HNNXBMFYSA-N CCN(CC)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHVRTQXPALTLAV-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(C(F)(F)C(F)(F)F)cc2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IDIBQZZFKARMKB-UHFFFAOYSA-N Br.Br.CCCCC(CC)CN=c1ccn(CCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +DKCYCBXCKGGGHD-UHFFFAOYSA-N Br.Br.c1cn(CCCCCCCCCCn2ccc(=NC3CCCCC3)cc2)ccc1=NC1CCCCC1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WKMDBJYIJAALQM-UHFFFAOYSA-N CS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc(N=c2ccn(CCCCCCCCn3ccc(=Nc4ccc(Cl)cc4)cc3)cc2)cc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +VWOHDTYQWAUQPW-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)nc21 chembl_34, spark 4.5 5.5 [] [] ['Alkaloids'] gram-negative +WSJCEFBEHAVGML-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccc(Cl)cc1Cl)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UJSLRXARNPFNMP-UHFFFAOYSA-N C=C(c1ccccc1OC(C)c1cccc(Cl)c1)n1ccnc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DMANBEBYESLDCW-UHFFFAOYSA-N C=C(c1cccc(OCc2ccc(Cl)cc2)c1)n1ccnc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OUAUHRVDAQQUOO-UHFFFAOYSA-N CC=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)n1ccnc1 chembl_34 6.0 [] [] [] fungi +MAKTVPGKBYLQBZ-AJVPKIGISA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.5 [] [] [] fungi +UEMJDVCGCBYKFW-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FULXAGTUSXZNKK-UHFFFAOYSA-N O=S(=O)(c1ccc(F)cc1)n1cnc2c(S)ncnc21 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +MXHUCWWYRRIHQB-DWVBUQPESA-N CC(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)NCC(O)CNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CN)NC(C)=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TXAKEQCNTMUASN-ZDUSSCGKSA-N CCc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KEAMBBRXDKEBOG-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(SC(F)(F)F)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YXTBOLFVQWCWJQ-PKAXTMRISA-N CC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1 chembl_34 7.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DPJFOCRHNAYFRJ-UHFFFAOYSA-N Br.Br.CCCCCCCCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCCCCCCCC)cc2)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YJSTUBCUUJBJGH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccncc3)nc21 chembl_34 6.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GDVNRJHNJLEVSS-UHFFFAOYSA-N CC(C)=C(c1ccccc1OCc1ccccc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OCXDJLABUPPNEI-RIDNMUAKSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2O[C@H](C)[C@H]4OC(=S)O[C@H]4[C@@H]2O)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +WYJCSLDYAUQSKN-MLCCFXAWSA-N CC(=O)NC[C@H]1CN(c2ccc(C(O)C(C)C)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MFFLAWWYOMMITL-UHFFFAOYSA-N Br.Br.CCCCCCN=c1ccn(CCCCCCCCCn2ccc(=NCCCCCC)cc2)cc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +BABOCLFOOQFQSH-UHFFFAOYSA-N Br.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1 chembl_34 7.0 6.0 [] [] [] gram-positive +PQUAAUMGEREDDR-UHFFFAOYSA-N CCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SDDSFYBUEPYDFE-UHFFFAOYSA-N C=C(c1ccccc1OCCCSc1ccc(Cl)cc1)n1ccnc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RIQZKQIXEVJOFK-UHFFFAOYSA-N C=C(c1ccccc1OCCc1ccc(Cl)cc1Cl)n1ccnc1 chembl_34 6.0 [] [] [] fungi +FAWSRMFSJOTAOZ-SMBGJXPZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/N=C2\O[C@]1(C)C=C2C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HDNJEQOZYCMWBM-NUSFUANCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)C[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YPSSPZBLPPRYNM-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(Cl)no4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KXGHMWNGMMEQKY-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Sn2cnc3c(S)ncnc32)cc1 chembl_34 6.0 acid-fast +HDXFGBFIEQUETL-IVWWPFAYSA-N CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +STFNPLFKVUFYOJ-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(C=O)cc2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LBXMNTXLPPRTTP-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)CF)cc2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YPOWSUKGOYEKGG-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N(C)C)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RARCUDZFKOJEOC-HNNXBMFYSA-N CCCCOc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GQJAZXAPNPJMLX-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(Oc3ccccc3)cc2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ODLIZIGZSPLLOX-PKAXTMRISA-N CC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccc(O)cc1 chembl_34 7.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FJQPUDKHMYLMKU-UHFFFAOYSA-N CS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc(N=c2ccn(CCCCCCCCCCn3ccc(=Nc4ccc(Cl)cc4)cc3)cc2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GAMBBNDLDOGVKY-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccsc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SHXPPVISWTTWTN-XKZIYDEJSA-N CC(C)COc1ccccc1/C(=C/CN(C)c1ccccc1)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GHGZILNWNLEHFW-NDEPHWFRSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Oc6ccccc6)cc5)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YIJXUKFDZCRZIC-IQWJEWNJSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]2C[C@@H]4OC(C)(C)O[C@@H]4[C@@H](C)O2)C13C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IECPWNUMDGFDKC-PUHFQWHSSA-N CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 7.0 6.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ZWTBIVLRHWDITL-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccccc2)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ADWRMNUAMZVEDN-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(C(C)(C)C)cc2)C(=O)O1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZMUPQCICTJBSCA-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(I)cc2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HKRZXUHFYZGZDW-LBPRGKRZSA-N CCSc1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SGOJVVWTNKNMJL-UHFFFAOYSA-N Br.Br.CCCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VUHFWOLAZQAXBB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)nc21 chembl_34 6.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FGJVNQKOQCMANX-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccc(C(C)C)cc1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +RDBSEWJOKKJDSV-UHFFFAOYSA-N CC=C(c1ccccc1OCc1ccc(Cl)c(Cl)c1)n1ccnc1 chembl_34 6.0 [] [] [] fungi +OHTXKJYMWDCQOL-UHFFFAOYSA-N C=C(c1ccccc1OCc1ccsc1Cl)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BJVWQAAUCAWZCN-RUMAUXSFSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)/C=C/C=C/CCCCCC)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 [] [] [] fungi +LPATZRROLOSIKN-FQTCLXANSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc3ccccc3c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 [] [] [] fungi +ZBSGLBFGXRZKQQ-AELDGGJJSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccccc3OC)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.5 [] [] [] fungi +RNTWIGQXQMUZNI-JIBNUADJSA-N CCCCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](c2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(-c3ccc(O)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.0 [] [] [] fungi +YKEHHXTYTZFPCV-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FRUARZYGYXNJDI-FUDKSRODSA-N CC(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(N)=O chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UXSDPVJDKVUAMU-UHFFFAOYSA-N CC(C)NCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +ZFGIVEITVXITBE-UHFFFAOYSA-N Cc1cc(C)nc(NCc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)c1.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WEXODFCBOKFIBD-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5cc6c(cc5cn4)OCO6)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NWWORPQBXVZJEK-UHFFFAOYSA-N CCOC(=O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)OCC)c(O)c3)c2)cc1O chembl_34 4.0 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OKCOFIYDJKOJDG-UHFFFAOYSA-N COc1ccc2c(c1OC)COC1CC(=O)OC21 chembl_34 4.0 [] [] [] gram-positive +JZNNTAAFQMPBCY-MOOXHRCVSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CNC(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](COC(=O)CCC4CCCC4)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QOLYXIPWJQGVGT-JKKAFUQWSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CNC(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COC(=O)C(c5ccccc5)c5ccccc5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CTGKMGBOANTQBI-ODLFYWEKSA-N CCc1ccccc1OCC(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CLPCTTQDRUGCQA-UHFFFAOYSA-N Cc1nc2c(s1)C(=O)C=C(Nc1ccc(C)c(C)c1)C2=O chembl_34 5.0 [] [] [] fungi +XCHBUNKLGYBTMD-UHFFFAOYSA-N Cn1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +SXVRDGDKEAJZNW-UHFFFAOYSA-N CC(C)OC(=O)c1ccc(/N=C(\S)Nc2ccc(/N=C(/S)Nc3ccc(C(=O)OC(C)C)c(O)c3)cc2)cc1O chembl_34 3.0 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DBXDFDVBFVVLDJ-CYBMUJFWSA-N CC(=O)NC[C@H]1C=C(c2ccc(C(C)=O)cc2)C(=O)O1 chembl_34 6.0 [] [] [] gram-positive +XMBANNSIKUJHNF-DGWFCWONSA-N CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 6.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +QHQXWCQZVJWOMX-LFVJCYFKSA-N CCCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +OMBQEHCQRRQSOP-UHFFFAOYSA-N CC(C)n1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCOCC3)n(C)c2)n(C)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QEGQWBWZERZNHI-UHFFFAOYSA-N O=C(O)c1ccc(N/C(S)=N\c2ccccc2/N=C(/S)Nc2ccc(C(=O)O)cc2)cc1 chembl_34 3.0 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WGVFKTMHXZZYQA-ZKGDGCJJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](N(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SNYJYXSCXBCGLE-IEIXEPHISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UIBCHAZFYMJBFM-IBLRLFODSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CC[C@H](N)C(=O)O)S[C@H]12 chembl_34 5.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UIBCHAZFYMJBFM-XEVJOGTHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CC[C@@H](N)C(=O)O)S[C@H]12 chembl_34 5.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QPNUWQSNTCHEOV-XEVJOGTHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC[C@@H](N)C(=O)O)S[C@H]12 chembl_34 6.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WFMNVLJTDFPNDU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(Cc4ccc(CN5CCN(c6ncc7c(=O)c(C(=O)O)cn(CC)c7n6)CC5)cc4)CC3)nc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZGOJHWUAKDNQSW-NDENLUEZSA-N CCCc1ccccc1OCC(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JXVYCHVTBDTJEL-NNOMOCGJSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O chembl_34 6.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +BBPBCCIJVJRUIU-JYLGIWJRSA-N CCC[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)N(C)CC(=O)O chembl_34 5.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +OKAAHSSXNGGVGP-GNWUKDCASA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)C3CC3)CC[C@H]12)c1csc(N)n1 chembl_34 6.5 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UHSGHSLJMPINEA-PCLIKHOPSA-N CC(C)(C)O/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN chembl_34 6.5 8.0 [] [] ['Alkaloids'] gram-negative +QRVOQOZWPJOZTJ-UHFFFAOYSA-N CCCNCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +OWCOQVHZOCBNMZ-UHFFFAOYSA-N Cl.O=C(O)c1cn(C2CC2)c2c(F)c(CNc3ccc(Cl)cc3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DWHRFGMWSWVZGN-UHFFFAOYSA-N CCOC(=O)c1ccc(/N=C(\S)Nc2ccc(/N=C(\S)Nc3ccc(C(=O)OCC)cc3)cc2)cc1 chembl_34 3.0 3.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +MTXPYNSQVDBLDX-YLAYEMQMSA-N CC(C)CC(=O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CNC(N)N5[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5CNC(N)N5)NC4=O)cc3)O[C@@H]2CO)O[C@@H]1CO chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SNYJYXSCXBCGLE-WZIOGMAYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SZDAWNUOQFCGOT-JMIUGGIZSA-N CCOC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MWCWPTPJEIVXPL-HZHRSRAPSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +PNODIOWTIDAGND-UHFFFAOYSA-N CCOC(=O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)OCC)cc3)c2)cc1 chembl_34 3.0 3.0 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +FUPDXAGTWURYCO-UHFFFAOYSA-N COC1=CC(=O)C2=C(COC3CC(=O)OC23)C1=O chembl_34 4.0 [] [] ['Polyketides'] gram-positive +FNNZIUYWFJVOGB-VOUWWOLMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](n3cccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PIEOSPYOEOMRAQ-XXARWOBXSA-N CCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1 chembl_34 5.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BERRRBLIPLGRFT-VDYVSKAGSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)O chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +NXOAPIMXLLTNMM-UHFFFAOYSA-N CC(C)n1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FHNFGLSABPLDDS-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)c[nH]3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RXCNILVLOHRALM-UWBRJAPDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN)S[C@H]12 chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KRMSGDZIIUIOLC-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc4ccncc4c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UUDQXXZTARRDPA-UHFFFAOYSA-N CCOc1ccc(NC2=CC(=O)c3ncsc3C2=O)cc1 chembl_34 5.0 [] [] [] fungi +WAYQKVSKSDCGSG-UHFFFAOYSA-N COC1=CC(=O)c2sc(C)nc2C1=O chembl_34 5.0 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] fungi +VSUSASFWJXJECO-JJGGVMSSSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +FJZOEMUGWLITRG-JVWAILMASA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1CN chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +TXTOWQIWNZVYJA-UHFFFAOYSA-N O=C(O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)O)c(O)c3)c2)cc1O chembl_34 4.0 3.0 4.0 [] [] [] fungi +ASGCRDMVBIOIHQ-AWEZNQCLSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC[C@H]3CO)c(F)cc2c1=O chembl_34 6.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XTPRJHCATKYZMM-RISCZKNCSA-N CS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1 chembl_34 7.0 4.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BJMCACKEORBTAQ-HZHRSRAPSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CN chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +RIOHOSXPCVPGOO-PXYINDEMSA-N COCC1C[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +LXDSUWMBYYSFTO-GRSHGNNSSA-N CCCc1c(OCC(O)COc2ccc(/C=C3\OC(=O)NC3=O)cc2)ccc(Cl)c1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HOMBGUXSXALJTI-VXLYETTFSA-N CCCc1c(OCC(O)COc2cccc(/C=C3/SC(=S)NC3=O)c2)ccc(Cl)c1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ARRKHPLTYBBUBK-UHFFFAOYSA-N CCCCCCc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1 chembl_34 5.0 [] [] ['Polyketides'] fungi +VTLPUEMQOXWUGT-JUIAVUGYSA-M COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.[K+] chembl_34 5.5 5.5 gram-positive +GGCLVWLROZLNEA-JSPBKEIKSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)c3cccs3)CC[C@H]12)c1csc(N)n1 chembl_34 6.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NHJPGSLIZFTHIX-FYJGNVAPSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\O chembl_34 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CBVCDISSDBUUBF-OEAKJJBVSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1CN chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +VTBVNPMYTUCAFO-UOWJMBHZSA-N CCCCCC(=O)OC[C@H]1O[C@H](Oc2ccc(C[C@H]3NC(=O)[C@H]([C@@H](C)c4ccccc4)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]4CNC(N)N4[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)NC(=O)[C@H]([C@@H](O)[C@@H]4CNC(N)N4)NC3=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BKEZMVHISYYHTL-FHZUQPTBSA-N CSCC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34 7.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JZXBYOANJSEDGX-NVBMJFCCSA-N C[C@H](COC(=O)NCCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.5 4.25 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +HFPLHASLIOXVGS-UHFFFAOYSA-N Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1 chembl_34 5.5 [] [] ['Polyketides'] fungi +XFMNHMLQSNVIFM-MYYYXRDXSA-N CO/N=C(\C(=O)NC1CN2CC(C(=O)OCc3ccccc3)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QTALYALJTAMKQV-JAIQZWGSSA-N CCC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BGKGCFNWPJYMSK-PXLXIMEGSA-N CO/N=C1\CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +YOKXVZGIKWSSCW-UHFFFAOYSA-N Cn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(C(=O)Nc2cccc(C(=O)NCCN3CCOCC3)c2)n(C)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +ASGCRDMVBIOIHQ-CQSZACIVSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC[C@@H]3CO)c(F)cc2c1=O chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SDIHTOUYYWHPNE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7CC)CC5)cc4)CC3)cc21 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KFZLOMSRDLLOCK-UHFFFAOYSA-N CCCc1c(OCC(O)COc2ccc(CC3SC(=O)NC3=O)cc2)ccc(Cl)c1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KVNINSHMUNANEL-ZXVVBBHZSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\Oc1ccccc1 chembl_34 7.5 8.0 [] [] ['Alkaloids'] gram-negative +MUDXGFVYJYJGIF-BHGWPJFGSA-N CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1CN chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +JLRDPXRBLOJONS-JGKWMGOWSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccccc3)C(=O)c3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AXNGQEZAYNTUEM-UHFFFAOYSA-N O=C1C=C(Nc2cccc(F)c2)C(=O)c2scnc21 chembl_34 5.0 [] [] ['Polyketides'] fungi +AZEJPWORFJMBDZ-XVFSMTFYSA-N COC(=O)/C=C/C(=O)NCC(N)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)N[C@@H](CCSC)C(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +CBXIPPCOUSYTAS-UHFFFAOYSA-N Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +STOQISZVEQWJIM-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(NC(=O)c4sccc4Cl)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +QPNUWQSNTCHEOV-IBLRLFODSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC[C@H](N)C(=O)O)S[C@H]12 chembl_34 6.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RMAYRUQZOPYPHS-JGKWMGOWSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)c3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KMDBLZJZIYSIHX-UFUCKMQHSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)NCc3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +TWJUTJZCBPIJBB-UFUCKMQHSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)NCc3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OXXKZEMEXANHKF-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C(=O)c4ccccc4C3=O)c(F)c2)C(=O)O1 chembl_34 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IXZTZLPWDDOLFN-GNWUKDCASA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)C(C)C)CC[C@H]12)c1csc(N)n1 chembl_34 5.5 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZZBZFQSURZBKNP-UYGCHGTRSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)c3c(C)noc3C)CC[C@H]12)c1csc(N)n1 chembl_34 6.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZULSIPUTXYXNIJ-UHFFFAOYSA-N Cn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(C(=O)Nc2c[nH]c(C(=O)NCCN3CCOCC3)c2)n(C)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +YSCPCUPHOQBFSA-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)nn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZVHQATXMFGJXIH-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4ccc(F)cc4F)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JAVDSJXLDPAJCP-PFRQMTDMSA-N CC(=O)NCCCC[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 chembl_34 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FQQQPNDIJOYCRM-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TUEDLLSKYISCES-ICLXHHOBSA-O C[C@H](COC(=O)NCCCNCCCCNCCC[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 6.0 5.0 gram-positive +JBUGYCNWHOBTPU-GRZPXJOKSA-N CCC[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 8.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +SKVOFYIQLRAHHD-UHFFFAOYSA-N Cl.O=C(O)c1cn(C2CC2)c2c(F)c(CNc3cccc(Cl)c3)c(F)cc2c1=O chembl_34 6.5 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LKFPSNYHHCNEGE-JQWIXIFHSA-N C[C@H]1C[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZCANOWWJUXNLQZ-IEYPMPECSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(CCF)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FNNZIUYWFJVOGB-OYFOGQDGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](n3cccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UIYRTEUNOHJJBZ-BXXNDXENSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](NC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HNUOERZBCISYFI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)c4)CC3)c(F)cc2c1=O chembl_34, spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OAUGPWCZRZXLTD-VAODSVERSA-N CCCc1c(OC[C@@H](O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)ccc(Cl)c1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YFAVOKIBWJGPJK-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XFCVCLMEOPVZKJ-PCSWUSLQSA-N CC(C)CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CNC(N)N5[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5CNC(N)N5)NC4=O)cc3)O[C@@H]2CO)O[C@H](CO)[C@H]1O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LQCQJPUFKKEQKC-MOOXHRCVSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CNC(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COC(=O)CCC5CCCC5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NZJZXOWDPBJBAM-UEWDXFNNSA-N CCC1C[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IDPODUZXZKKNIY-QWRGUYRKSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JBGDGIQFJYHORC-ZDLGFXPLSA-N CCCc1c(OCC(O)COc2ccc(/C=C3\NC(=O)NC3=O)cc2)ccc(Cl)c1Cl chembl_34 5.0 [] [] [] gram-positive +PCMMTTPROZMTEZ-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3=O)c(F)c2)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AFCCJCSIZIXHJQ-NHDPSOOVSA-N CCCOC(=O)C1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1 chembl_34 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CKFJXLBYOBEWHC-VJIMGLEQSA-N CO/N=C(\C(=O)N[C@H]1CN2CC(S(=O)(=O)c3ccccc3)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AYQKATWABFCAFH-MTTQNTSXSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](N)CCSC)C(=O)N[C@H](CCSC)C(=O)O chembl_34 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WQOHVOXWQSNQFN-UHFFFAOYSA-N Cl.O=C(O)c1cn(C2CC2)c2c(F)c(CN3CCNCC3)c(F)cc2c1=O chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +SQYDTKOMMYRVPW-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)c[nH]2)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +BXPNNOQWTKNDJM-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)nn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 4.0 ['Carboline alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +RDUDRLYXFONACX-UHFFFAOYSA-N COC(=O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)OC)cc3)c2)cc1 chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +USRDMNIYIOZHFJ-MSMLHWCFSA-N CC(C)CC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CNC(N)N5[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5CNC(N)N5)NC4=O)cc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SIRXXPLHSGNNAZ-HHMOXIEASA-N CCCCCCC(=O)OC[C@H]1O[C@H](Oc2ccc(C[C@H]3NC(=O)[C@H]([C@@H](C)c4ccccc4)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]4CNC(N)N4[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)NC(=O)[C@H]([C@@H](O)[C@@H]4CNC(N)N4)NC3=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IHZWSSPWZKJJMD-ONGXEEELSA-N C[C@H]1C[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LHORDUCABNWJRZ-OWOJBTEDSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C=C/CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O chembl_34 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PJLZVODMJZTNGZ-YVLHZVERSA-N O=C1NC(=O)/C(=C/c2ccc(OCC(O)COc3ccccc3)cc2)S1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IKBKSOFMTCFIKG-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cncnc4C3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ICPRAKQKVAOLIV-UHFFFAOYSA-N Cc1nc2c(s1)C(=O)C=C(Nc1ccc(OC(F)(F)F)cc1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +KOLIJBPNVUCQRX-DULJTGPXSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(S(C)(=O)=O)CC[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JRHDVQHBOWQLTP-UHFFFAOYSA-N Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1C.Cl chembl_34 6.0 6.0 [] [] [] gram-positive +CJIVBSXKOYYOHV-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4ccccn4)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZNAOAQXTMWQVHM-UHFFFAOYSA-N CC(C)OC(=O)c1ccc(/N=C(\S)Nc2ccc(/N=C(\S)Nc3ccc(C(=O)OC(C)C)cc3)cc2)cc1 chembl_34 3.0 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UIYRTEUNOHJJBZ-XJETVZCZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](NC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LVCPLOQIOKEULU-GLDDHUGJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCOC(N)=O)S[C@H]12 chembl_34 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UEZWTOVEHNNEOU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)CC3)cc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IFOAWKKHJFIZAB-DPDVYFJDSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)c3ccccc3)CC[C@H]12)c1csc(N)n1 chembl_34 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZRCVYEYHRGVLOC-HYARGMPZSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN chembl_34, spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +SDWDEKIZRNKIHK-UHFFFAOYSA-N Cl.O=C(O)c1cn(C2CC2)c2c(F)c(CNc3ccc(F)c(Cl)c3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YKGUMZADPQYFRP-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)nn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PIEQIVCSLKKZMU-HHMOXIEASA-N CCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CNC(N)N5[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5CNC(N)N5)NC4=O)cc3)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MWFMRAYDQYQGQD-JKKAFUQWSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CNC(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](COC(=O)C(c4ccccc4)c4ccccc4)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AKRSGQPSZWNVSP-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3Cc4ccncc4C3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NOMJOYNVDMXYQK-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(C4C(=O)c5c(OC)cc(OC)cc5OC4c4ccc(OC)cc4)c3o2)cc1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SKMTYRUYDHIDHG-UHFFFAOYSA-N Cc1nc2c(s1)C(=O)C=C(Nc1cccc(Br)c1)C2=O chembl_34 5.0 [] ['Naphthalenes'] ['Polyketides'] fungi +SKMXDMJFGLMXFK-XVFSMTFYSA-N COC(=O)/C=C/C(=O)NCC(N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MCCFUDAOIAHKKV-XQNSMLJCSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN(C)C chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IKRBMWBGZZDEFY-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)c[nH]3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +WQCZGNUNAAZJHD-UHFFFAOYSA-N O=C(O)c1ccc(/N=C(\S)Nc2ccc(/N=C(/S)Nc3ccc(C(=O)O)c(O)c3)cc2)cc1O chembl_34 3.0 3.0 4.0 [] [] [] fungi +FGNWGTHEWZWVES-PGRQXVTRSA-N C[C@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FGNWGTHEWZWVES-NUELXLSOSA-N C[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34 7.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ASRYXCDIYMFVRX-CILPGNKCSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)Nc3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NMUYJERHGQDCBE-AATRIKPKSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C=C/CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6CC)CC4)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JRJKREWMRNZZNO-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(-c5ccc(CN6CCN(c7cc8c(cc7F)c(=O)c(C(=O)O)cn8C7CC7)CC6)cc5)cc4)CC3)c(F)cc2c1=O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KVUBYEHCNCNNGI-UHFFFAOYSA-N O=C1C=C(Nc2ccccc2)C(=O)c2scnc21 chembl_34 5.0 [] [] ['Polyketides'] fungi +ALXOAVPKCQEGSS-UHFFFAOYSA-N Cc1nc2c(s1)C(=O)C=C(Nc1ccc(C(F)(F)F)cc1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +SKCWKLZQYOYZDG-PDSHNHIRSA-N CCC[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)N[C@H](CCSC)C(=O)O chembl_34 6.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GBHZQDLNYQQBAS-ASBRAAOASA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H](CCSC)NC(=O)[C@H](C)N)C(=O)O chembl_34 6.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PYSIEXSQKJLHNX-OEAKJJBVSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1CN chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +UBVATLPLQANJPG-UHFFFAOYSA-N CCCCNCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.Cl chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +LADOLAKJXVWDRY-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cnc5ccccc5c4)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MJAJTWQHNXTRQN-UHFFFAOYSA-N O=C(NNc1ccccc1)c1ccc(NC(=S)Nc2ccc(NC(=S)Nc3ccc(C(=O)NNc4ccccc4)cc3)cc2)cc1 chembl_34 3.5 3.0 4.0 [] [] ['Alkaloids'] fungi +IHZWSSPWZKJJMD-KOLCDFICSA-N C[C@@H]1C[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WGVFKTMHXZZYQA-KCYMBQQUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](N(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YQUVZGWSJGAEAW-XTWHOAMZSA-N CSC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34 6.5 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GGKAXRQGAMMLRO-JGKWMGOWSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)c3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YVVOPKMDWJEWHG-GRSHGNNSSA-N CCCc1c(OCC(N)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)ccc(Cl)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QKEGTIOHKNTLLY-XXIKNYHBSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(S(=O)(=O)c3cccnc3)CC[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OAMWOUMMSIBGDU-UHFFFAOYSA-N Cl.O=C(O)c1cn(C2CC2)c2c(F)c(CNc3ccccc3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UHHQGDMETUIODV-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4nccc5ccccc45)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MWSMXTPCJJQMNW-UHFFFAOYSA-N CC(C)OC(=O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)OC(C)C)c(O)c3)c2)cc1O chembl_34 4.0 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WOWXXENYGIWZDW-UHFFFAOYSA-N O=C(O)c1ccc(/N=C(\S)Nc2ccc(/N=C(\S)Nc3ccc(C(=O)O)cc3)cc2)cc1 chembl_34 3.0 3.0 4.0 ['Aminoacids'] ['Small peptides'] ['Shikimates and Phenylpropanoids'] fungi +CQSCBORSOIETFL-PWSUYJOCSA-N C[C@@H]1C[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RXTFUHOSQJMRKV-VUWPPUDQSA-N N[C@H]1CC(CF)N(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +XASWCTLZVQCMMB-UFUCKMQHSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccccc3)C(=O)NCc3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WTLARKIXFHNXOX-UHFFFAOYSA-N Cl.O=C(O)c1cn(C2CC2)c2c(F)c(CNc3ccc(F)cc3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OPFAUKNSRUXHGA-VOWJHIGFSA-N CCCC(CCC)C(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CNC(N)N5[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5CNC(N)N5)NC4=O)cc3)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LILUWHMUECETDC-CILPGNKCSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccccc3)C(=O)Nc3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UMUZGUALUQPWQH-ZBKNUEDVSA-N CCCc1cc(Cl)c(Cl)cc1OCC(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DWHPTVIBRDITHN-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3Cc4ccccc4C3=O)c(F)c2)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CKHZIQDSUZUTDH-UHFFFAOYSA-N Cc1nc2c(s1)C(=O)C=C(Nc1ccc(Cl)cc1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +JANUTYNYSOAOPC-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cs2)cc1C(=O)NCCN1CCOCC1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PBRSQKSHODBQHQ-UHFFFAOYSA-N COC(=O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)OC)c(O)c3)c2)cc1O chembl_34 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +PBDOSLCTGMCIND-UHFFFAOYSA-N COC(=O)c1ccc(/N=C(\S)Nc2ccc(/N=C(\S)Nc3ccc(C(=O)OC)cc3)cc2)cc1 chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +VHCOWYZYNXCNGK-MOOXHRCVSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CNC(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COC(=O)Cc5ccccc5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OAUGPWCZRZXLTD-SAGYFLTASA-N CCCc1c(OC[C@H](O)COc2ccc(/C=C3\SC(=O)NC3=O)cc2)ccc(Cl)c1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +TUEDLLSKYISCES-VAGKMRJSSA-O C[C@H](COC(=O)NCCCNCCCCNCCC[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 6.0 5.0 gram-positive +SCRDLIFYFUYBEO-UHFFFAOYSA-N CCNCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CQSCBORSOIETFL-JQWIXIFHSA-N C[C@H]1C[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BKEZMVHISYYHTL-WAYXCLAOSA-N CSCC[C@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UYPZYIJOCDJBFB-ZDLGFXPLSA-N Cc1ccccc1OCC(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +TWFMGUXWPUHEQX-XTXCTVFFSA-M COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@@H]1C.[K+] chembl_34 5.5 5.0 gram-positive +KQMMELKFURFKHE-MUNZNRDXSA-N CCC[C@H](NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +IHCSMYTXEOVBML-UHFFFAOYSA-N Cl.O=C(O)c1cn(C2CC2)c2c(F)c(CNC3CC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +CVBNRFNODBVPIQ-AAEUAGOBSA-N C[C@H]1C[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZNAOHBXEDPYIDO-PXYINDEMSA-N N[C@H]1CC(CO)N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KQZRFRIKMGMUCB-XWJKOJJASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC[C@@H](N)C(=O)O)S[C@H]12 chembl_34 5.5 6.5 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YQUVZGWSJGAEAW-VGFPCUMBSA-N CSC[C@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1 chembl_34 6.5 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CODRSYHZEISSJM-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JPHOFUNEKOUEQO-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3Cc4ncccc4C3=O)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IFZUFRUQXIGDJN-KRWDZBQOSA-N CCN(Cc1cccnc1)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UIRKNQLZZXALBI-MSVGPLKSSA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O chembl_34, spark 6.0 5.0 5.0 ['Cholestane steroids', 'Polyamines', 'Steroidal alkaloids'] ['Steroids', 'Ornithine alkaloids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +NBYNBKICKQQPOJ-DGWFCWONSA-N CCC[C@H](NC(=O)[C@H](CNC(=O)/C=C/C(=O)OC)NC(=O)[C@@H](N)CCC)C(=O)O chembl_34 7.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +XBYJNWZGQYFKGH-UHFFFAOYSA-N Cl.NCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +JNFDXFFUUZBGAI-XESLAWPQSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CNC(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](COC(=O)OCc5ccccc5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KQZRFRIKMGMUCB-ORKRIWSOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC[C@H](N)C(=O)O)S[C@H]12 chembl_34 5.5 5.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CJBHDOIUHRZORV-XNTDXEJSSA-N CCCc1c(OCC(O)COc2ccc(/C=C3\CC(=O)NC3=O)cc2)ccc(Cl)c1Cl chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CXCRSXVWTPUISS-UHFFFAOYSA-N Cc1nc2c(s1)C(=O)C=C(Nc1ccc(F)cc1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +TWFMGUXWPUHEQX-ILSJRFRISA-M COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[K+] chembl_34 5.0 6.0 gram-negative +BRUHCMALFYOTMM-LFVJCYFKSA-N CC(C)O/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KPNAAOHKCFCKRV-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +ZILPFLJCRWDDJU-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids', 'Imidazole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +ZQQOGVITZOBTKT-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5cc6c(cc5s4)OCO6)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +PNHXZCUBRIISNB-UOWJMBHZSA-N CCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CNC(N)N5[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5CNC(N)N5)NC4=O)cc3)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZNAOHBXEDPYIDO-RYUDHWBXSA-N N[C@H]1C[C@@H](CO)N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AHUYZHKBTFILMG-ZKGDGCJJSA-N C=CCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@H]1C chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AHUYZHKBTFILMG-KCYMBQQUSA-N C=CCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@H]1C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HEBUPDBXTNKDSX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)CC3)nc21 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +JFTBROCUOKZPDC-UHRPRCGVSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](CCSC)C(=O)O chembl_34 5.5 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KUFGLTIBCDHZCN-YVAWVJMJSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)O chembl_34 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +OQPAWRROFWODPQ-GVQQVPKDSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)O chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +CYCBOLYYZWRLTK-GNWUKDCASA-N CCCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2CC1 chembl_34 6.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IOTLKXUTZCUFTE-LPYMAVHISA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C/C(=N\OC)C(CN)C3)c(F)c21 chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AFBXSODPYUASJB-UHFFFAOYSA-N CN1CCN(Cc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1.Cl chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +ARKNYFDOLVIQKY-UHFFFAOYSA-N CC(C)n1cc(NC(=O)c2cc(NC(=O)c3sccc3Cl)cn2C)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(C)c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QYCVWSYBSJFLHL-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)CCNC(=O)c3cc4ccccc4cn3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ILOGGTQTKZAHRL-UHFFFAOYSA-N COC(=O)c1ccc(/N=C(\S)Nc2ccc(/N=C(/S)Nc3ccc(C(=O)OC)c(O)c3)cc2)cc1O chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +YSIYMISMXKNPQM-UHFFFAOYSA-N O=C(O)c1ccc(N/C(S)=N\c2ccccc2/N=C(/S)Nc2ccc(C(=O)O)c(O)c2)cc1O chembl_34 3.0 3.0 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XLANLZHJXBQKQB-MOOXHRCVSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CNC(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](COC(=O)Cc4ccccc4)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XANCPXFYCVCVJT-VYRBHSGPSA-N N[C@H]1CC(CN2CCCC2)N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KTGHFDSMYHAZKQ-JDDDQEIHSA-N CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZCANOWWJUXNLQZ-MVKYOVFJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCC2c3ccccc3-c3ccccc32)[C@](C)(O)C[C@@H](C)N(CCF)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +IRTOTEZGJCWOEY-JGKWMGOWSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)c3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JDKAFCVSJGVSQG-UFUCKMQHSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)NCc3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CNDWXVFOMVXCSI-CILPGNKCSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)Nc3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UWDWNSJMCVCYJN-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc4cncnc4c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PLFAKRRZUUVGHJ-UHFFFAOYSA-N O=C1C=C(Nc2ccc(F)cc2)C(=O)c2scnc21 chembl_34 5.0 [] [] [] fungi +VZPGJVVDMFSGJH-UHFFFAOYSA-N Cc1nc2c(s1)C(=O)C=C(Nc1ccccc1)C2=O chembl_34 5.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +NKQGXMOWDZTKBA-CGHOXEQXSA-N CCS(=O)(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2CC1 chembl_34 6.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BBDTZWJCLCJOJN-UHFFFAOYSA-N CCOC(=O)c1ccc(/N=C(\S)Nc2ccc(/N=C(/S)Nc3ccc(C(=O)OCC)c(O)c3)cc2)cc1O chembl_34 3.0 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VJCFTBIHLYZZIG-UHFFFAOYSA-N O=C(NNc1ccccc1)c1ccc(/N=C(\S)Nc2ccc(/N=C(/S)Nc3ccc(C(=O)NNc4ccccc4)c(O)c3)cc2)cc1O chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +HNHBNEMSYQAAIM-RYUDHWBXSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DDKAMWZDUSOYAG-YTPZRLISSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +RRMOTDVPFKRKSX-JTOWHCCKSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](CCCCN)c3ccccc3)C(=O)N2[C@H]1C(=O)O chembl_34 5.0 4.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JFPVXVDWJQMJEE-IZRZKJBUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1 chembl_34, spark 6.0 5.5 ['Cephalosporins', 'Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PLHIOSXZSRYDER-DDKBJGPJSA-N C[C@H](COC(=O)NCCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 6.0 5.0 [] ['Steroids'] ['Terpenoids'] gram-positive +GSLXUSPMZPNUBT-UHFFFAOYSA-N O=C1C=C(Nc2ccc(Cl)cc2)C(=O)c2scnc21 chembl_34 5.0 [] [] ['Polyketides'] fungi +VNZSMRZPNIJHDX-UHFFFAOYSA-N O=C1C=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)c2scnc21 chembl_34 5.0 [] [] ['Polyketides'] fungi +SHUIJWVREWGXKR-UHFFFAOYSA-N CCOc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1 chembl_34 5.0 [] [] [] fungi +HABHDFMCOYESFF-UHFFFAOYSA-N COC1=CC(=O)c2ncsc2C1=O chembl_34 5.0 [] [] [] fungi +AYJHXSAZARNWKM-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4ccncn4)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IMXDFGBLZAIGEO-XESLAWPQSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CNC(N)N2[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CNC(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](COC(=O)OCc4ccccc4)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WNBDSFMQQLDXDT-CILPGNKCSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)Nc3ccccc3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OAHXBHZAGQYRFA-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)n4)CC3)c(F)cc2c1=O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OIPCQFIUICHTIS-NVBMJFCCSA-N C[C@H](COC(=O)NCCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 6.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +BEKAVNNYBHYJQU-UHFFFAOYSA-N Cc1nc2c(s1)C(=O)C=C(Nc1cccc(Cl)c1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +WMRULULWXGOKDR-AWAZDUCLSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LTWUBSWYEHRPBA-HZHRSRAPSA-N CNCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OC chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BFWUIJSCRILVPD-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)nn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +WIMYSTBYJYXQPP-UHFFFAOYSA-N Cc1cnc(C(=O)Nc2cc(C(=O)Nc3ccc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)cc3)n(C)c2)cn1 chembl_34 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +FOQMBRUGXCINKO-UHFFFAOYSA-N CC(C)OC(=O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)OC(C)C)cc3)c2)cc1 chembl_34 3.0 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VUCRKDFWPYSLHR-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)CC3)c(F)cc2c1=O chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MFJUREUKEJZTIS-JAIQZWGSSA-N CCCc1c(OCC(O)COc2ccc(/C=C3\SC(=O)N(C)C3=O)cc2)ccc(Cl)c1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PLHIOSXZSRYDER-MTWWYAHWSA-N C[C@H](COC(=O)NCCCNCCCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.5 4.75 [] ['Steroids'] ['Terpenoids'] gram-positive +CGUNYCVXHNPSJD-XMZTWTLDSA-N CO/N=C(\C(=O)N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(N)n1 chembl_34 5.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LRNNKSYRIPNAHL-VFCFBJKWSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccccc1 chembl_34, spark 6.0 7.5 [] [] ['Alkaloids'] gram-negative +PDEQHLOINZQVST-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)on3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +FCVPFNOGEAVASL-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4sc5ccccc5c4Cl)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JZQBYEVSORHVJB-UHFFFAOYSA-N O=C(O)c1ccc(/N=C(\S)Nc2cccc(/N=C(/S)Nc3ccc(C(=O)O)cc3)c2)cc1 chembl_34 3.5 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KGRNSMAYKSIUCF-VOWJHIGFSA-N CCCC(CCC)C(=O)OC[C@H]1O[C@H](Oc2ccc(C[C@H]3NC(=O)[C@H]([C@@H](C)c4ccccc4)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]4CNC(N)N4[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)NC(=O)[C@H]([C@@H](O)[C@@H]4CNC(N)N4)NC3=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AEBGBWRCVGILDN-JDDDQEIHSA-N C=CCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ATMZSGNDFYZTRR-OPKQNHKKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H](N)CCC(=O)O)S[C@H]12 chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +TWDGPDQAFOBTKP-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc4cccnc4c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FPRUNUZSHQOZPC-UHFFFAOYSA-N CCOC(=O)c1cn(NC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O.CS(=O)(=O)O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +LHNXWXJRTIOWSM-JXMROGBWSA-N C(=C/c1ccccc1)\COCc1cccc2ccccc12 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QSFBOPNUGWYAHB-UHFFFAOYSA-N O=C(Nc1ccccc1Cl)c1ccccc1SSc1ccccc1C(=O)Nc1ccccc1Cl chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ODUBEYQKYAQFNS-UHFFFAOYSA-N CC(O)CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(C)O chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +QSORHYVYZMYYNP-UPJWGTAASA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C3CC3)OC[C@H]12)c1ccc(O)cc1 chembl_34 8.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VBEGPXRLUXVFCG-NTMALXAHSA-N Clc1nss/c1=N\c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +UILYWBLAPLARQQ-ZYWNZUAJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc[n+](CC(=O)O)n4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.5 gram-negative +OFDHTZQGKDLCHF-FGQDODDYSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 gram-positive +WNMIAFVZPGVGGG-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KZSKIDBMTSZKLE-NDWYDANWSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HWXBVYCYUAAYEF-JJXNTVNASA-N CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 5.0 4.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LSWXYRHBXZDOOL-XCUBXKJBSA-N Cl.Nc1c(F)c(N2CC[C@@H](N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.O chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +MLBHRSSFEPCYTK-DHZHZOJOSA-N CN(C/C=C/c1ccccc1)CC1=CCCc2ccccc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +COJOLKYTFMULNM-FMIVXFBMSA-N CN(C/C=C/c1ccccc1)Cc1c2ccccc2cc2ccccc12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LYPQRTZADAENQD-UHFFFAOYSA-N CCCCc1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(CCCC)cc2)cc1 chembl_34 6.0 [] [] [] acid-fast +SXIYHHBAIJTCSX-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC(C)CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(C)OC(=O)CCCCCCCCCCC chembl_34 4.0 [] [] [] acid-fast +SEBCYRIOSPWHGI-OVCLIPMQSA-N CN(C/C=C/C(=O)OCc1ccccc1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] [] fungi +ZLKTXIQKCRFYIY-RYXVPFIBSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](C/C=C/C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 6.0 4.25 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +RKFICLNJHBNRET-MSPIOOALSA-N Cl.NCCCC[C@H](N)C(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BQFWPANPWSLOSA-JXMROGBWSA-N CN(C/C=C/c1ccccc1)Cc1c2c(cc3c1CCC3)CCC2 chembl_34 6.0 [] [] [] fungi +UJEKKCHLKQPMCQ-FMIVXFBMSA-N CN(C/C=C/c1ccccc1)Cc1cc2ccccc2c2ccccc12 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SBUJHOSQTJFQJX-NOAMYHISSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 5.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +CEAZRRDELHUEMR-CAMVTXANSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)NC)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34, spark 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +XADJRNJADYWMBT-UHFFFAOYSA-N CC(CCc1ccccc1)NC(=O)c1ccccc1SSc1ccccc1C(=O)NC(C)CCc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PVIHMSDDRLYKAF-UHFFFAOYSA-N CCC(CO)(CO)NC(=O)c1ccccc1SSc1ccccc1C(=O)NC(CC)(CO)CO chembl_34 5.0 [] [] [] acid-fast +STFPGOUIIKAYSS-XYCCSWTBSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C(F)(F)F)OC[C@H]12)c1ccc(O)cc1 chembl_34 8.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PQVJAQIEVRZRTM-RTXFEEFZSA-N C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1 chembl_34 8.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SWBWYKUSPXBGBK-KRWDZBQOSA-N CC(=O)NNC[C@H]1CN(c2ccc(OCCN3CCCC3)cc2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DRBSFJXIHBYUEX-INIZCTEOSA-N CC(=O)NNC[C@H]1CN(c2ccc(OCCN3CCCCC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SKYSRVJACHXOHO-HNNXBMFYSA-N C/C(S)=N/NC[C@H]1CN(c2ccc(OCCN3CCSCC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UYGQOVCQQUAMCT-KZUDCZAMSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(C(=O)CO)C3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MUKSDTOOLRNSIO-QMMMGPOBSA-N N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +IGFCHPOBDMMSBH-UXQCFNEQSA-M O=C(Nc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +NLZYMHAOUDNJEF-UHFFFAOYSA-N C=CCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JBXKKQCMTGLAJF-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ALYUMNAHLSSTOU-CIRGZYLNSA-N C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1.O chembl_34 7.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VPXZGKVNSXHXRI-DHZHZOJOSA-N CN(C/C=C/c1ccccc1)c1cccc2ccccc12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SQVCEYDPRWFUGV-DHZHZOJOSA-N CN(C/C=C/c1ccccc1)Cc1cn(C)c2ccccc12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XNYMKGXYUZSUNB-UHFFFAOYSA-N O=C(Nc1cc2ccccc2cc1O)c1ccccc1SSc1ccccc1C(=O)Nc1cc2ccccc2cc1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VXUIFGBIHFDHNC-UHFFFAOYSA-N CN(CC(=O)c1ccccc1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +IKHFJPZQZVMLRH-RQJHMYQMSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@H](O)CN chembl_34, spark 3.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NZOHTADAUNDGBT-HTQZYQBOSA-N CNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O chembl_34, spark 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZDPQARFIKHBCAJ-CSPIQVLDSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 3.0 gram-positive +DEHRLQFJHJGOCL-MOCCSWDBSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GGVQREDGMTVXHI-DZSPHDASSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)N2C(=O)C[C@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)/C(=C\CO)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O)C2=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +BPNCQPDNBJFESR-GEAPSGPSSA-N CC[C@H]1OC(=O)CC2(O)C(C=O)[C@@H](C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]1O)[C@H]2C chembl_34, spark 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LNTCADHKUPSKLY-JXGSBULDSA-N C[C@H](N)C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XBUZXOOXGRNQLS-UHFFFAOYSA-N CCCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +KQZYRJQXYVUDEU-UHFFFAOYSA-N Cc1c(S(=O)(=O)N(C)C)ccc2nc(N)nc(N)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AVCKDYXSGNODOH-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)N3CCSCC3)ccc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +YYBVLAGSGLITNU-UHFFFAOYSA-N O=C(NCCCCO)c1ccccc1SSc1ccccc1C(=O)NCCCCO chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +MMWJLBJCNJDLCM-UHFFFAOYSA-N O=C(NCC(O)c1ccc(O)c(O)c1)c1ccccc1SSc1ccccc1C(=O)NCC(O)c1ccc(O)c(O)c1 chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +UAICOZIKAKZIDY-UHFFFAOYSA-N CC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(C)=O chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +SFLGKNKYNPOVLF-UHFFFAOYSA-N Cl.Cl.O=C(c1ccccc1SSc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +XZKAJTGTNGBUCO-ZICOIJLXSA-N CCCC/C=C/C/C=C/CN(C)Cc1cccc2ccccc12 chembl_34 6.5 [] [] [] fungi +MJWJCOOUWFYVEQ-RNFRBKRXSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CN=C(N)N chembl_34, spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UNDJHKCZENBVKN-CHWSQXEVSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCc1ccc(O)c(O)c1 chembl_34, spark 4.0 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +BSTLYXJQWNOQEJ-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CN(C(=O)COCc4ccccc4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VGGHSVWNFCSJFC-UHFFFAOYSA-N CC(C)(C)c1cc(-c2nc3cc(C(=N)N)ccc3o2)c(O)c(C(C)(C)C)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HWXBVYCYUAAYEF-FVSSDBSTSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 6.0 4.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GDWJVMGYQXKRGL-UXQCFNEQSA-M NC(=O)c1cccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])c1.[Na+] chembl_34 5.0 gram-negative +JZCGPBYKVVWUII-XQKZEKTMSA-M [NH-]C(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])c1.[Na+] chembl_34 5.0 gram-negative +NFYIRRMUDWCBCP-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)Nc3ccc4ccccc4c3)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GQTDOUBKKZAKDO-UHFFFAOYSA-N CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3NC)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +JYBJBVCVTSKZME-UHFFFAOYSA-N O=C(Nc1cccc(Cl)c1)c1ccccc1SSc1ccccc1C(=O)Nc1cccc(Cl)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JWIGZQSSBMAIEW-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCOC(=O)CCCCCCCCCCCCCCC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BGDVJDHOODQTHS-UHFFFAOYSA-N CCNC(=O)OCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCOC(=O)NCC chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +MRMBZHPJVKCOMA-YJFSRANCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 chembl_34, spark 6.0 6.0 gram-positive +OWCXJBSFLGMFJD-GTWRJQTOSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 3.0 gram-positive +OSSYTOVYXCAWPG-UHFFFAOYSA-N N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WTUQGGXKDWYJJY-HKISDVDOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C(C)=O)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UIVCGYVJNMLFPH-PACXSXMQSA-M Cn1nnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +WNURERGSLOPXLN-UHFFFAOYSA-N CCOC(=O)N1CCN(S(=O)(=O)c2ccc3nc(N)nc(N)c3c2)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BSYRXGVHBHLECM-UHFFFAOYSA-N CCCCC(CC)CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(CC)CCCC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JLUYBYQUBLVFKP-UHFFFAOYSA-N O=C(NCc1ccco1)c1ccccc1SSc1ccccc1C(=O)NCc1ccco1 chembl_34 5.0 [] [] [] acid-fast +JDEJQIKGSLFEHM-UHFFFAOYSA-N CCn1c2ccccc2c2cc(NC(=O)c3ccccc3SSc3ccccc3C(=O)Nc3ccc4c(c3)c3ccccc3n4CC)ccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CWVXVZKHYMXQOQ-DHZHZOJOSA-N CN(C/C=C/C1CC=CCC1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] [] fungi +LTSCLHCNGCZJAK-BNOWGMLFSA-N CCCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1 chembl_34 8.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LRRDBQACGOYDLN-LUAWRHEFSA-N COc1ccc(/N=c2\ssnc2Cl)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +UHXGSMBHSLGYRX-KUZVSJFNSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc(CO)[n+](C)n4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 gram-negative +SNMKYWAOQFAEFL-WRXSAAJRSA-N NC(=O)CC[C@H](N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KTJMLMAEBYSVME-JZGIKJSDSA-N Cl.N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +XYVYKQFDQALFSX-KXQUXSGXSA-N C[C@H](N)C(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IZFAZOMYMMJTNY-BKCOLPKVSA-N Cl.N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IRQNOZYHIADDKZ-HSASPSRMSA-M Cn1nnnc1S[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]21.[Na+] chembl_34 5.0 gram-negative +LAWCTDDXBQPGSI-UXQCFNEQSA-M NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+] chembl_34 5.0 gram-negative +PYHYGIPVYYRJHU-DSFCHEOGSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MCCBIDHRVFFWQE-RIYZIHGNSA-N CN(C/C=C/c1cccc2ccccc12)Cc1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WQYVGOMEZYNNSE-DHZHZOJOSA-N CN(C/C=C/c1ccccc1)C1CCCc2ccccc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RBJIQQPFTZKEBM-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c2ccccc12)c1ccccc1SSc1ccccc1C(=O)Nc1ccc(Cl)c2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BKCDKWJRHGJSRF-UHFFFAOYSA-N O=c1c2ccccc2sn1CCO chembl_34 5.0 [] [] [] acid-fast +YCUPEDSUHVIITB-UTUOFQBUSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GLQBFXHZVHENBM-YVJUOBEVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](CC(=O)O)c4)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.0 gram-positive +IOKGBZDPBQSGEG-HUUCEWRRSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCc1ccccc1 chembl_34, spark 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +USISAIRWWULNGL-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CN(C(=O)CO)C3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MMIMCAYCSWZCRM-JETJRFJWSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(=O)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KXNOEZFFKFLSFU-BFBVBPSISA-N C[C@@H](N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +YWAMRZHBTFQXOM-YEZYDZIWSA-N Cl.N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RWWGWMFVMWQBQG-WLYNEOFISA-M CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +DWCXXICTUDDKTB-PWSUYJOCSA-N CC1=CC(=O)[C@@]2(O[C@@H]2C(=O)CC(C)C)C(=O)N1 chembl_34 5.0 4.5 5.0 [] [] ['Polyketides'] fungi +CIAALYRCJTYTIK-DHZHZOJOSA-N CN(C/C=C/c1ccccc1)CCc1cccc2ccccc12 chembl_34 4.5 [] [] [] fungi +VWRITJKWIOWVBQ-OBGWFSINSA-N C/C(=C\c1ccccc1)CN(C)Cc1cccc2ccccc12 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JFWVDFVZZWBANR-SENKXPHVSA-N CCCCOC(=O)CN(C)CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2S1 chembl_34, spark 6.0 4.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PLOIXAFFKUPUEH-AWEZNQCLSA-N CO/C(S)=N/NC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +VNVQMDWAPBFGLK-HNNXBMFYSA-N C/C(S)=N/NC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JHIKFOISFAQTJQ-YZANBJIASA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MXLPAVFBCXCDSH-AYUKUZHLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)CCC(C)C[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 5.0 4.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KAWPKEJNLLVAGV-OACCMWRDSA-N CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)CCC(C)C[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AWFHPYFGYRXABE-GQYVGMBGSA-N CCOC(=O)/C=C/C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC2OC(C)C(O)C(OC)C2OC)[C@@H](CC)OC(=O)C[C@@H](NN(C(=O)OCC)C(=O)OCC)[C@H](C)[C@H]1OC1OC(C)C(O)C(N(C)C)C1O chembl_34, spark 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UTURZGJUCOCMPA-FJGJKVCZSA-M O=C(/C=C/c1c[nH]cn1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +BQGIFFDWOWORJD-WBVHZDCISA-N CCCCCCCCCC(=O)[C@H]1O[C@@]12C(=O)C=C(C)NC2=O chembl_34 6.0 6.0 7.0 [] [] ['Polyketides'] fungi +BOHBFQZNESSIFU-FMIVXFBMSA-N C=CCN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OZTSOQTUKOMLCS-UHFFFAOYSA-N CCOCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOCC chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +ZVAVZPCAFGWYMR-KPKJPENVSA-N CN(C/C=C/c1ccccc1F)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VHRVXCHEZVLTSQ-JHRVSCJASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](C)c(C(N)=O)n4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.5 gram-negative +IZDPHNLZBGKMGH-JEXMTKABSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 3.0 gram-positive +ZBRUKHFRPPNXRB-WXFGXWMVSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 gram-positive +XEFQLINVKFYRCS-UHFFFAOYSA-N Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl chembl_34, coadd_03_01-02-2020, spark 6.5 6.0 4.0 5.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +HVZDSPKMZGTKOR-RFTUKYKYSA-N CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LHSBVFGAEJQPKI-KWBPVSTKSA-N CC[C@H]1OC(=O)CC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(C2)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC chembl_34, spark 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BUTHBPNOGFCISI-FEOADMSVSA-N CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](C/C=C/C(=O)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KXNOEZFFKFLSFU-JXGSBULDSA-N C[C@H](N)C(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +LSWXYRHBXZDOOL-KLXURFKVSA-N Cl.Nc1c(F)c(N2CC[C@H](N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.O chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +WJIPXNDWOWNFHN-UHFFFAOYSA-N CN1CCN(S(=O)(=O)c2ccc3nc(N)nc(N)c3c2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RXDMFELTHUZNHU-FMIVXFBMSA-N CCN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YBDSNEKCDOISCY-JXMROGBWSA-N C(=C/c1ccccc1)\CSCc1cccc2ccccc12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PBBMUBRYBYZLDF-UHFFFAOYSA-N CCCCCCCCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCCCCCCCC chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +ZOVINWYSGLHMNO-UHFFFAOYSA-N CCCCN(CCCC)C(=O)c1ccccc1SSc1ccccc1C(=O)N(CCCC)CCCC chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +ARQGRTUNCBNPRH-UHFFFAOYSA-N COc1c(-c2nc3cc(C(=N)N)ccc3[nH]2)cc(C(C)(C)C)cc1C(C)(C)C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LSPZFZJLIDOKRT-UHFFFAOYSA-N CC(C)(C)c1cc(-c2nc3ccc(C(=N)N)cc3o2)c(O)c(C(C)(C)C)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QLKRGEXAQONDBG-UHFFFAOYSA-N N=C(N)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JTPNQJNMBPTPCF-UHFFFAOYSA-N Cl.NCC(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CKPDIGPEVROHOG-DHXVBOOMSA-M O=C(OCc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +UDIMUSLIQBNJGQ-HHQFNNIRSA-M CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +QHDQCZHXFMSJBD-APPZFPTMSA-N CC(=O)[C@H]1O[C@@]12C(=O)C=C(C)NC2=O chembl_34 4.0 4.0 [] [] ['Polyketides'] gram-positive +YQYYCBSTQWOLMC-UHFFFAOYSA-N CC(C)CC(=O)C1OC12C(=O)CC(C)(C)CC2=O chembl_34 5.0 4.0 5.5 [] [] [] fungi +MSCNWHVZPQJHIO-XGPXWHFCSA-N CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OWMVXGJDXAJUNR-UHFFFAOYSA-N CC(O)Cn1sc2ccccc2c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FVNZSHQONNMSMB-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZOENMAIIAUYBFV-CXUHLZMHSA-N O=C(N/N=C/c1ccccc1F)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XXQCOXKLDJZVII-DJKKODMXSA-N O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NKUKPVYHVDNGNF-WTDSWWLTSA-N C/C=N/NC(=O)c1ccncc1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LHSBVFGAEJQPKI-DPFSFDDHSA-N CC[C@H]1OC(=O)CC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@H]2C[C@@H](O)[C@](C)(C2)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC chembl_34, spark 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LNTCADHKUPSKLY-BFBVBPSISA-N C[C@@H](N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NSGVDYAVOLEIQZ-CDEWPDHBSA-N C[C@H](N)C(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LDZDVZLVNYVHDL-UHFFFAOYSA-N CC(c1ccccc1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)O chembl_34 3.0 3.0 [] [] [] gram-positive +RCNVMGFKMNLTDD-UHFFFAOYSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3NC)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DWCXXICTUDDKTB-JQWIXIFHSA-N CC1=CC(=O)[C@@]2(O[C@H]2C(=O)CC(C)C)C(=O)N1 chembl_34 5.0 4.0 4.0 [] [] ['Polyketides'] gram-positive +MCUPLOGKPSPJDM-DHZHZOJOSA-N CN(C/C=C/c1ccccc1)CC1CCCc2ccccc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CFOIDBUKYSIIKQ-JXMROGBWSA-N CN(C/C=C/c1ccccc1)Cc1csc2ccccc12 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +IGWHTAZIFNXBAZ-UHFFFAOYSA-N O=C(NCCO)c1ccccc1SSc1ccccc1C(=O)NCCO chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CWGQOKOKUPSUPG-DHZHZOJOSA-N CN(C/C=C/C1=CCCCC1)Cc1cccc2ccccc12 chembl_34 6.5 [] [] [] fungi +OVOCELKZMJUDLI-NSHDSACASA-N CC(=O)NNC[C@H]1CN(c2ccc(OCCO)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RMAQAEJAXNATAG-QFIPXVFZSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(C(=O)COCc4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QRPHLEPFYLNRDA-UUMSMZEDSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34, spark 6.0 4.75 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BGJLOTZLPBHGJY-YEZYDZIWSA-N Cl.N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HEASXVRPOKETGL-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +YYWTYTCHSRLVJN-UHFFFAOYSA-N CCC(CO)NC(=O)c1ccccc1SSc1ccccc1C(=O)NC(CC)CO chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +NMJSTFDGPVQYID-UHFFFAOYSA-N O=C(NCC(O)c1ccccc1)c1ccccc1SSc1ccccc1C(=O)NCC(O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XJPJJUOBJNPREC-BJMVGYQFSA-N CN(C/C=C/c1ccco1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UZBHONJRTFZYEX-VOTSOKGWSA-N Cc1ccc(/C=C/CN(C)Cc2cccc3ccccc23)cc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +GSSUJXOQYPQANB-UHFFFAOYSA-N CN(CCc1ccccc1)Cc1cccc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +XHQIWWSIJAZXNB-GFPXXBHKSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC#N)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 gram-positive +VMVHIMPVDDZYFD-UHFFFAOYSA-N CC(C)(C)c1cc(-c2nc3cc(C4=NCCN4)ccc3[nH]2)c(O)c(C(C)(C)C)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PUEKFZPUKMIART-BUVNTUQRSA-N CC[C@H]1OC(=O)/C=C\[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 6.0 4.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LYVVOLJBTWENGH-TTXDJURXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](C/C=C/C(=O)O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JJZFKLPGWGRZNW-UHFFFAOYSA-N Cl.NCC(=O)NC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BNUVAOXVCBRDMT-VMPITWQZSA-N CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)C1CCC2C1 chembl_34 4.5 [] [] [] fungi +XBCYGAVCKBVRLL-JLHYYAGUSA-N C(=C/c1ccccc1)\CN(Cc1cccc2ccccc12)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ORDYXDCEWWWCRF-FOCLMDBBSA-N CC(/C=C/c1ccccc1)N(C)Cc1cccc2ccccc12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZSGFTSHILUYQMB-UHFFFAOYSA-N CN(Cc1cccc2ccccc12)CC1CC1c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SPPXIUOVSUAEGS-UHFFFAOYSA-N O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1SSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1 chembl_34 4.0 acid-fast +IUGOMRJDGNTFTM-UHFFFAOYSA-N O=C(O)Cc1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(CC(=O)O)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YVLKQCPTQTVGFE-OVCLIPMQSA-N CN(C/C=C/c1cccc2ccccc12)Cc1cccc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HCDHGAPLETYPDH-SNAWJCMRSA-N CN(C/C=C/C#N)Cc1cccc2ccccc12 chembl_34 4.0 fungi +SNLISZIKEUXFCI-JLLWLGSASA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=COC[C@H]12)c1ccc(O)cc1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RHIYAZPEXXFCNE-KAMYIIQDSA-N COc1cc(C#N)c(/N=c2\ssnc2Cl)cc1OC chembl_34 4.0 4.0 fungi +QEXRVVGPVZHTQC-POZMKREASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](CCO)c4)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.0 gram-positive +FHHRTKOVARDEHF-XLIBXBTGSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c(CO)c[n+](C)n4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.0 gram-positive +HSLNJPGFVWIQSL-XDHOZWIPSA-N O=C(N/N=C(\c1ccccc1)C(F)(F)F)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FXEWCKBCAASIPP-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +KOHWXWKRVBJAQK-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](C)([O-])CC3)cc21 chembl_34 5.0 gram-negative +UENDVPYVENRDEZ-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCC3)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BQGIFFDWOWORJD-RDJZCZTQSA-N CCCCCCCCCC(=O)[C@@H]1O[C@@]12C(=O)C=C(C)NC2=O chembl_34 6.0 6.5 6.5 [] [] ['Polyketides'] fungi +OZGNYLLQHRPOBR-DHZHZOJOSA-N CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NOGFTEBHILIUSA-RMKNXTFCSA-N CN(C/C=C/c1ccccc1)Cc1cccc2sccc12 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +WYVYDILEBAXWLN-IPEBZGMUSA-N C(=C/c1ccccc1)\C=N\Cc1cccc2ccccc12 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NLVFBUXFDBBNBW-PBSUHMDJSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34, coadd_03_01-02-2020, spark 6.0 6.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +SRLMXHFHBJOQEW-UHFFFAOYSA-N O=C(NCO)c1ccccc1SSc1ccccc1C(=O)NCO chembl_34 5.0 [] [] [] acid-fast +MEVMWMDOFRFJJQ-JYFOCSDGSA-N O=C(c1ccccc1SSc1ccccc1C(=O)N1CCN(C/C=C/c2ccccc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NJKSDRWYJVZSBD-UHFFFAOYSA-N CCOC(=O)CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(=O)OCC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZYCUAPNJULKZKS-FMIVXFBMSA-N CN(C/C=C/C1=CCCCCC1)Cc1cccc2ccccc12 chembl_34 6.5 [] [] [] fungi +YFLNQKVZGWMJSF-SDCJSODYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4n(C)nc[n+]4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.0 gram-positive +XSBHCCZHCOSESU-POZMKREASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn5[n+](c4)CCC5)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.5 gram-negative +RTLLESIPEZFJBD-BAPXYDONSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 3.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DEMPPYSGPXLMNG-UHFFFAOYSA-N Oc1cc(F)ccc1Oc1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PLVKRLBNVQFVKJ-UHFFFAOYSA-N Cl.NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BHESLIOPLYORHD-IYJPBCIQSA-M O=C(CNc1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +HHWIWTYLCSYMPN-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +STFPGOUIIKAYSS-BJEXPOHKSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C(F)(F)F)OC[C@H]12)c1ccc(O)cc1 chembl_34 8.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GNNYNHXPSRGTGJ-UHFFFAOYSA-N O=C(Nc1ccc2ccccc2c1)c1ccccc1SSc1ccccc1C(=O)Nc1ccc2ccccc2c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HOVVUGJDQVWCJV-UHFFFAOYSA-N O=C(NCCNCCO)c1ccccc1SSc1ccccc1C(=O)NCCNCCO chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +XYBBTQZAHPFEOM-IWGDNDHUSA-N CCOC(=O)/C=C/C=C/CN(C)Cc1cccc2ccccc12 chembl_34 6.0 [] [] [] fungi +HKHRWODVCOCCIC-UCZFRPJKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(N)=O)SC12 chembl_34, spark 6.5 6.75 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XLGKLAWAGIZLKI-BENRWUELSA-N COc1ccc(/N=c2\ssnc2Cl)cc1OC chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +KDTZBYPBMTXCSO-UHFFFAOYSA-N Oc1ccccc1Oc1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HUPPMDCSGSHZHI-UHFFFAOYSA-N Cc1ccc(Oc2ccccc2)c(O)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YKYYWGBNIULYJW-TVWYCNRUSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(OC(C)=O)C(N(C)C(C)=O)C2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +OYHQQAYTUQYLLR-UHFFFAOYSA-N CC(c1ccc2c(ccc3ccccc32)c1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)O chembl_34 5.0 5.0 [] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PZSNTVKADRVBTF-UHFFFAOYSA-N CC(c1ccc(N2CCN(c3ccccc3)CC2)cc1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)O chembl_34 3.0 3.0 [] [] [] gram-positive +FHUUSNMEGAIZEQ-UHFFFAOYSA-N CN(C)S(=O)(=O)c1ccc2nc(N)nc(N)c2c1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OQHVCERKQYZYKJ-MDNUVWMWSA-N C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1 chembl_34 8.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OKIUVWRWFRNPAE-JXMROGBWSA-N CN(C/C=C/c1ccccc1)Cc1ccc2ccccc2c1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YQDKXDVHHHUIOS-UHFFFAOYSA-N CN(C#Cc1ccccc1)Cc1cccc2ccccc12 chembl_34 4.0 fungi +PQCHXXWVMBIDFQ-FOBIMJRVSA-N CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +NKVHSHYQOVLQBP-JXMROGBWSA-N COc1ccc2c(CN(C)C/C=C/c3ccccc3)cccc2c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CONXLGWBYWEKHM-DHZHZOJOSA-N CN(C/C=C/C1CCCCC1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] [] fungi +YWUBAWNLUOZUHW-XHBSWPGZSA-N C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 chembl_34 7.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RFUGMMCRDMJZMS-QBFSEMIESA-N COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +BRLOZZKKEWGIEL-UTUOFQBUSA-N CC(C)C[C@H](N)C(=O)NC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O chembl_34, spark 4.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BKCKPFLBYFHCML-RKDXNWHRSA-N CCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O chembl_34, spark 4.25 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +TXPXOHWKNNSFMA-UHFFFAOYSA-N Cn1c(-c2ccc(Oc3ccccc3)cc2)nc2cc(C(=N)N)ccc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YGRKZEWESPIHGB-ZEAQYYMHSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H]2CC(=O)O[C@H](C(=O)O)[C@H](NC1=O)C(=O)N[C@@H]([C@H](O)CCl)C(=O)OC[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)C(=O)N[C@H](CCN)C(=O)N2 chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +KPGDMUBXWKKPLM-HNJRQZNRSA-M Cn1cnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +JRHGFSNJCDBIAV-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1 chembl_34 6.0 [] [] [] gram-positive +QPVJAQWTVUUVME-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WQLFQRQNFRNJMQ-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCN(C)CC3)cc21.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FCRRTSWCPQGWLD-YPMHNXCESA-N CC1=CC(=O)[C@@]2(O[C@@H]2C(=O)CC(C)C)C(=O)N1C chembl_34 5.0 4.0 5.0 [] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WUDDZZYBGDSDGC-CFUQAJPVSA-N CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1 chembl_34 5.0 4.0 [] [] [] gram-positive +WVLKLDDNKYBOEK-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(=O)CCCCCCCCCCC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +COAYSQCJMCUCCW-UHFFFAOYSA-N CN1CCN(C(=O)c2ccccc2SSc2ccccc2C(=O)N2CCN(C)CC2)CC1.Cl.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HQXKELRFXWJXNP-FJYWXVICSA-N CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O chembl_34 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +DOSHWMPYQJZEQJ-IZZDOVSWSA-N CN(C/C=C/c1cccn1C)Cc1cccc2ccccc12 chembl_34 4.5 [] [] ['Alkaloids'] fungi +SGSUGLDYWYCPCR-KPKJPENVSA-N CN(C/C=C/c1ccccn1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XZQFXFSGWMYFAV-NTEUORMPSA-N CCCCCOC(=O)/C=C/CN(C)Cc1cccc2ccccc12 chembl_34 4.5 [] [] [] fungi +RKMSOYXKJWOXLA-AATRIKPKSA-N CN(C/C=C/c1ccc(Cl)cc1)Cc1cccc2ccccc12 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OQHVCERKQYZYKJ-GLYOCYQUSA-N C/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1 chembl_34 8.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WPCHMNXKPNLVEE-SCESVTHUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc[n+](C)n4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.5 gram-negative +NVGUOZZVEARYKI-UGBPJWFYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc[n+](CCO)n4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 7.0 gram-negative +GVPPHGQLHHVLOL-SCESVTHUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](CCO)nn4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.0 gram-positive +ZICWZRRVABTMCM-AWEZNQCLSA-N CO/C(S)=N/NC[C@H]1CN(c2ccc(OCCN3CCSCC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LPGNAZWZGYQLGT-DEOSSOPVSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(C(=O)COCc4ccccc4)CC3)cc2)C(=O)O1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RTZXLZYMFHIQAA-WLRTZDKTSA-N O=C(N/N=C/C(F)(F)F)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NSGVDYAVOLEIQZ-DBEJOZALSA-N C[C@H](N)C(=O)N[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +FIHDNOVOCKTMNW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +OGHPOJKMUFCJLI-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)C3)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DWCXXICTUDDKTB-UHFFFAOYSA-N CC1=CC(=O)C2(OC2C(=O)CC(C)C)C(=O)N1 chembl_34 5.0 4.0 4.0 [] [] ['Polyketides'] gram-positive +NVJROUCSBZPTTB-BQYQJAHWSA-N CN(C/C=C/Cc1ccccc1)Cc1cccc2ccccc12 chembl_34 4.0 [] [] [] fungi +FEENMQRDLITMQV-JXMROGBWSA-N CN(C/C=C/c1ccccc1)Cc1ccc(Cl)c2ccccc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BYTIQZZTIKOEDQ-UHFFFAOYSA-N O=C(Nc1ccccc1)c1ccccc1SSc1ccccc1C(=O)Nc1ccccc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DESRDVRWFDUMTE-DHZHZOJOSA-N COc1ccc2ccccc2c1CN(C)C/C=C/c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GGIWTWOCHVYAMG-YNYLGKETSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN(C)CC(=O)N(C)C)SC12 chembl_34, spark 7.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ACEUZBSWFUKOEH-UGBPJWFYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](CCO)cn4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.0 gram-positive +OJVINAWMBUDUCB-LKTPUILESA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4n(C)cc[n+]4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.0 gram-positive +UGBBYCQEWINEBH-UHFFFAOYSA-N N=C(N)c1ccc2cc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KKECQLSDZHKDEC-MKMNVTDBSA-N C/C(=N\NC(=O)c1ccncc1)C(F)(F)F chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VXHYVVAUHMGCEX-UHFFFAOYSA-N Oc1ccccc1Oc1ccccc1O chembl_34 4.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BDJMMPHGUBVLMS-BQELJOCUSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(OC(C)=O)C(=O)C2OC(C)=O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KXNOEZFFKFLSFU-BZDVOYDHSA-N C[C@H](N)C(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VUIGWJWLHOCYLZ-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCNCC3)cc21.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OZGNYLLQHRPOBR-FLIBITNWSA-N CN(C/C=C\c1ccccc1)Cc1cccc2ccccc12 chembl_34 6.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SVZNZXXPWCFHEP-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCCCCCCCCCC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GBRPQGVGUXTSPX-UHFFFAOYSA-N CCCCCCC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(=O)CCCCCC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +WKYJNXRFNDGVSK-UHFFFAOYSA-N CC(O)CNC(=O)c1ccc(SSc2ccc(C(=O)NCC(C)O)cc2)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +UFAMUUOSWCETLC-KAMYIIQDSA-N COC(=O)c1cc(OC)c(OC)cc1/N=c1\ssnc1Cl chembl_34 4.0 4.0 [] [] [] fungi +APRGMOOINAPRCI-SCESVTHUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](C)cn4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.5 gram-negative +VDWTVGMLCQXSNN-FOMRGZNCSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OCCC(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)CCC(C)C[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XMNMIBDZMRWUND-UHFFFAOYSA-N Cl.NCC(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XYVYKQFDQALFSX-JSEHTPTASA-N C[C@@H](N)C(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZASPIZCAIKPDBK-UHFFFAOYSA-N CCN(CC)CCN(C)S(=O)(=O)c1ccc2nc(N)nc(N)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XUPGKGUZSBSBIJ-UHFFFAOYSA-N CCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UEPSDBLXVIDNRP-UHFFFAOYSA-N CN(CCC(=O)c1ccccc1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PBYSHFPAAVKUTI-ZYWNZUAJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](CC(N)=O)cn4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.5 gram-negative +PIMGSJPMOLZWQZ-YVJUOBEVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](CC(N)=O)c4)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 5.0 6.5 gram-negative +KAXBYLVMGOKKAD-HNNXBMFYSA-N CC(=O)NNC[C@H]1CN(c2ccc(OCCN3CCSCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PGXCSEMPMLEKAP-KEKNWZKVSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCCN(C(=O)COCc4ccccc4)C3)c(F)c2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LNTCADHKUPSKLY-BZDVOYDHSA-N C[C@H](N)C(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YQHXUBNIHGWRRB-MRDWIYSCSA-M O=C(OCc1ccccc1)N1C[C@H](F)[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +GBCBGWJOYJTJOQ-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N(C)C)CC1 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IEEWATOVFWJOKZ-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)C)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +LDTGYAYRRDFINW-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +YATYILBUKWQZJR-UHFFFAOYSA-N CCOC(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(C(=O)OCC)cc2)cc1 chembl_34 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CZECXONVHHTBFG-UHFFFAOYSA-N O=C(Nc1cccc2cccnc12)c1ccccc1SSc1ccccc1C(=O)Nc1cccc2cccnc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MTWJMYYEMYEHPO-UHFFFAOYSA-N CC(C)(CO)NC(=O)c1ccccc1SSc1ccccc1C(=O)NC(C)(C)CO chembl_34 5.0 [] [] ['Amino acids and Peptides'] acid-fast +QXJKLHIMKMICAP-UHFFFAOYSA-N O=C(c1ccccc1SSc1ccccc1C(=O)N1CCOCC1)N1CCOCC1 chembl_34 5.0 [] [] [] acid-fast +KBFHKWYNELKNMS-AATRIKPKSA-N CN(C/C=C/c1ccncc1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QWBUDHAMQCWDKW-LUAWRHEFSA-N COc1ccccc1/N=c1\ssnc1Cl chembl_34 4.5 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +HLAFORBEWNXQLE-KXFBFCIOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)CCC(C)C[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +MFLMTSLWKHTIFH-GIAWZCLVSA-M NC(=O)/C=C1\CN(C(=O)OCc2ccccc2)[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@H]12.[Na+] chembl_34 5.0 gram-negative +PBJVIYPFDZLCJA-UHFFFAOYSA-N CC(c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)O chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LXIZEVZFNIAAOK-UHFFFAOYSA-N CCN(CC)S(=O)(=O)c1ccc2nc(N)nc(N)c2c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JSZLHDSDAFIIPS-YCRREMRBSA-N CN(C/C=C/CCc1ccccc1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YAHOBIQNQUONNK-JXMROGBWSA-N CN(C/C=C/c1ccccc1)CC1=CCOc2ccccc21 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +PTXOLNZXEQZRLK-JXMROGBWSA-N C(=C/c1ccccc1)\CNCc1cccc2ccccc12 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DANKZNWALWCRKG-FMIVXFBMSA-N CC(C)N(C/C=C/c1ccccc1)Cc1cccc2ccccc12 chembl_34 4.0 [] [] [] fungi +WHSBVRBPSIYEHO-UHFFFAOYSA-N O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1SSc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AOLBBZSTKGDVSM-UHFFFAOYSA-N CCCC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(=O)CCC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ACKQJVNZZVHOEN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(=O)CCCCCCCCCCCCCCC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NCTYNCNVCOORFO-YVJUOBEVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](C)c4CO)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.0 gram-positive +OIRUIZLCTOBIQB-UHFFFAOYSA-N CC(C)(C)c1cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c(C(C)(C)C)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZIMJUFRKVSPTNV-UHFFFAOYSA-N CC(C)(C)c1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HPXRAPRAQWMFMO-OACSIDRJSA-N CCOC(=O)/C=C/C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC2OC(C)C(O)C(OC)C2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1OC1OC(C)C(O)C(N(C)C)C1O chembl_34, spark 6.0 4.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KTJMLMAEBYSVME-YCBDHFTFSA-N Cl.N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +NAUQEKMWNAXHEB-UHFFFAOYSA-N COc1cc(C(C)N(O)C(=O)c2ccccc2-c2ccccc2C(=O)O)cc(OC)c1OC chembl_34 3.0 [] [] [] gram-positive +PEKBXLPDMLWTFU-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)N3CCCCC3)ccc2n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-negative +SEMMGGLNXCKMDE-UHFFFAOYSA-N O=C(NC1CCCCC1)c1ccccc1SSc1ccccc1C(=O)NC1CCCCC1 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +ZLIMUOAAUHDOIU-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCOC(=O)CCCCCCCCCCC chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +RQDPMXOVCFQHJO-BJMVGYQFSA-N CN(C/C=C/c1cccs1)Cc1cccc2ccccc12 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +QKRRUVJDAULRLQ-UCZFRPJKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSC(=S)N(C)CC(N)=O)SC12 chembl_34, spark 7.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KNAQYECQZVIEQV-HNNXBMFYSA-N CC(=O)NNC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SPADOPBPLWTITB-ZNIINTJFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KMTJNYZLVIVMBN-BEYPNBKISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VPFBTFJTWKVHMU-XFJXTIJOSA-N CCOC(=O)/C=C/C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](COC2OC(C)C(O)C(OC)C2OC)[C@@H](CC)OC(=O)C[C@@H](OC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@H]1OC1OC(C)C(O)C(N(C)C)C1O chembl_34, spark 6.0 4.5 gram-positive +PEMMQHBRKQQYBB-UXQCFNEQSA-M NC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])cc1.[Na+] chembl_34 5.0 gram-negative +LLOIYJBNMDKIDW-JXLXBRSFSA-M Cn1ccnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +UQPPDGFIPWCTCT-UHFFFAOYSA-N CC(c1ccc2c(c1)Nc1ccccc1S2)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YLXGDWHITBBUSD-DHZHZOJOSA-N COc1ccc(CN(C)C/C=C/c2ccccc2)c2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FMLDILSAHPRMEB-JXMROGBWSA-N CN(C/C=C/c1ccccc1)Cc1c(O)ccc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KIEDSEXUGFPXMD-NBYYMMLRSA-M C[N+](C)(C/C=C/c1ccccc1)Cc1cccc2ccccc12.[I-] chembl_34 5.0 fungi +LTBYBZQVHIBKAB-JXMROGBWSA-N ON(C/C=C/c1ccccc1)Cc1cccc2ccccc12 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +GWQFCLHABSSKJF-UHFFFAOYSA-N Cl.Cl.O=C(NCC1CCNCC1)c1ccccc1SSc1ccccc1C(=O)NCC1CCNCC1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +IAOKAMCBLSMRRF-UHFFFAOYSA-N O=C(NC1CCC(O)CC1)c1ccccc1SSc1ccccc1C(=O)NC1CCC(O)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CUNHGCGTIAEQRA-UHFFFAOYSA-N O=c1c2ccccc2sn1CO chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FAZMPYGICWADPX-ZYWNZUAJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](C)c(CO)n4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.5 gram-negative +FZTGZQOJNDPJBG-LOACHALJSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCCN(C(=O)CO)C3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JGRYIZMRXJVJER-MOMGMHHKSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCCCN)N2C(=O)C[C@@H](NC(=O)[C@H](CCN)NC(=O)C(NC(=O)C[C@@H](O)CCCCCCCCCCC)COC(=O)[C@@H]([C@@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O)C2=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +XRAIUFFEPLVMMK-UHFFFAOYSA-N Cl.NCC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OAKVTVYCSROLQN-UHVCZCIOSA-M NC(C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-])c1ccc(O)cc1.[Na+] chembl_34 5.0 gram-negative +ACYMAWBYIFEUAC-PBFPGSCMSA-N C=CCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 chembl_34 7.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UJVSLZWNKREUOQ-KPKJPENVSA-N CN(CC/C=C/c1ccccc1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PQHCATKXQGGEBT-VOTSOKGWSA-N COc1ccc(/C=C/CN(C)Cc2cccc3ccccc23)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GHRXFCPRFOSEGD-SFHVURJKSA-N CC(=O)NNC[C@H]1CN(c2ccc(OCCOCc3ccccc3)c(F)c2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZVTLRRZWZYDDLD-UHFFFAOYSA-N Oc1cc(Cl)ccc1Oc1ccccc1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UMOZWTMAFKQJGC-ARDSSANDSA-N Cl.NCCCC[C@H](N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OXDYABXFTBHUCI-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)N3CCCC3)ccc2n1 chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JIVHLQUIABJFIM-UHFFFAOYSA-N O=C(Nc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1)c1ccccc1SSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AVYCPSPQAXDXRR-UHFFFAOYSA-N O=C(Nc1ccc(Br)c2ccccc12)c1ccccc1SSc1ccccc1C(=O)Nc1ccc(Br)c2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YPERVNZZJBFBQS-UHFFFAOYSA-N O=C(Nc1cccc2ccc(O)cc12)c1ccccc1SSc1ccccc1C(=O)Nc1cccc2ccc(O)cc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BOIPNRZERHMMCS-UHFFFAOYSA-N CCC(O)CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(O)CC chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +NGENDCVGZOHTPU-OBGWFSINSA-N C/C(=C\CN(C)Cc1cccc2ccccc12)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YPHJGNHQHDVIHF-JHRVSCJASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4c[n+](C)nn4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.0 6.0 gram-positive +QIWQAXGTFXELJA-ZZESKZCTSA-N CC[C@H]1O/C(O)=C/C(=O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YUPAMFWNMMAKPR-VFMQPZNMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(=O)C2O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ADGUPJRBLLDKPC-ARDSSANDSA-N Cl.NCCCC[C@H](N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MUKSDTOOLRNSIO-MRVPVSSYSA-N N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +LNTCADHKUPSKLY-NSBDLEMJSA-N C[C@H](N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KXNOEZFFKFLSFU-NSBDLEMJSA-N C[C@H](N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +MZXCGHXTJWOJFU-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)N3CCCCC3Cc3ccccc3)ccc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FEQZRWCLMFZYFZ-UHFFFAOYSA-N CCCCCC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(=O)CCCCC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DJPULBNYGBQRIS-UHFFFAOYSA-N CCCCCCCCCC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(=O)CCCCCCCCC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CRLHZWFKKYJVSU-JXMROGBWSA-N CN(C/C=C/C1=CCCC1)Cc1cccc2ccccc12 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +DQUVUTXAKBYQFW-ZYWNZUAJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cc[n+](CC(N)=O)n4C)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 5.0 6.5 gram-negative +XWGAGCLDIMQGPQ-INIZCTEOSA-N C/C(S)=N/NC[C@H]1CN(c2ccc(OCCN3CCCCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FSSLJEJYEZCPLH-UHFFFAOYSA-N CC(C)(C)c1cc(-c2nc3cc(C(=N)N)ccc3[nH]2)cc(C(C)(C)C)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DICPPDRBLOSCQJ-UHFFFAOYSA-N CC(C)(C)c1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O chembl_34, coadd_03_01-02-2020 5.5 [] [] ['Alkaloids'] gram-positive +BDPYBHCUMQSWPU-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC(O)C3)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FCRRTSWCPQGWLD-AAEUAGOBSA-N CC1=CC(=O)[C@@]2(O[C@H]2C(=O)CC(C)C)C(=O)N1C chembl_34 5.0 4.0 5.0 [] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] fungi +OEEHSSKRJOGQMP-UHFFFAOYSA-N NC(=O)c1ccccc1SSc1ccccc1C(N)=O chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +VTHMIJUJHXDYHA-UHFFFAOYSA-N COCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCOC chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +FZSXSMIAYRUPFV-UHFFFAOYSA-N CCCCCCCC(=O)OCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCOC(=O)CCCCCCC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LGOJCTYWHXPMQJ-AATRIKPKSA-N CN(C/C=C/c1ccc(F)cc1)Cc1cccc2ccccc12 chembl_34 6.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DLEGQQHRXZEGOQ-XFXZXTDPSA-N N#Cc1ccccc1/N=c1\ssnc1Cl chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HLBCMPGFJBFSRG-XFXZXTDPSA-N COC(=O)c1ccccc1/N=c1\ssnc1Cl chembl_34 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +CDPRZRZOTUAGAV-BENRWUELSA-N Clc1nss/c1=N\c1ccc2c(c1)OCCO2 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XOFFKMMELCZACJ-LBAQZLPGSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(C(=O)COCc4ccccc4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GLZVOSJESDMOIG-LICLKQGHSA-N C/C(=N\NC(=O)c1ccncc1)c1ccccc1F chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NBKHOGVSCOGRRU-ZJFWNQIGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C(C)=O)C2O)[C@@H](CC(OC)OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC1OC(C)C(O)C(OC)C1OC chembl_34, spark 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ASBSPLWAZVMYMN-UXQCFNEQSA-M O=C(Nc1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +PSZBLGOZCKEZNR-RJUBDTSPSA-M O=C(NC1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +LXBOHKNFMYPYOJ-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XDAIHERKVXTAIG-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC3)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YMETZJNFWDVWPS-UHFFFAOYSA-N CN(CCCc1ccccc1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CJWSNOZAXGNMSD-DHZHZOJOSA-N CN(C/C=C/c1ccccc1)Cc1cccc2c1CCCC2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZJKQRVISPCFCCO-JXMROGBWSA-N CN(C/C=C/c1ccccc1)CC1=CCc2ccccc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CREIKJWIPSYRBW-JXMROGBWSA-N CN(C/C=C/c1ccccc1)Cc1ccnc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IOIQACBBCWWAAH-JXMROGBWSA-N CN(C/C=C/c1ccccc1)Cc1coc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SBEMKRGMKCTYEE-DHZHZOJOSA-N CN(C/C=C/c1ccccc1)C(=O)c1cccc2ccccc12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JKYYUICHZWXQKK-UHFFFAOYSA-N O=C(Nc1c([N+](=O)[O-])ccc2ccccc12)c1ccccc1SSc1ccccc1C(=O)Nc1c([N+](=O)[O-])ccc2ccccc12 chembl_34 4.0 acid-fast +PLUXHYVJBOLPMG-UHFFFAOYSA-N O=C(NCCO)c1ccc(Cl)cc1SSc1ccc(Cl)cc1C(=O)NCCO chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +PJKZDTSXKLWIJQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(C)CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(C)OC(=O)CCCCCCCCCCCCCCC chembl_34 5.0 [] [] [] acid-fast +PZWPTWZDBJUEMM-UHFFFAOYSA-N O=C1c2ccccc2S(=O)(=O)N1CO chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HLKWFSVPOTUISQ-AATRIKPKSA-N CN(C/C=C/c1ccsc1)Cc1cccc2ccccc12 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +MTUXFPKBLIYNQV-KPKJPENVSA-N CN(C/C=C/c1ccccc1Cl)Cc1cccc2ccccc12 chembl_34 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LIVAVXPZSQMRJU-JALAUTSUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](Cc4cn(C)[n+](C)c4)C3)[C@H](C)[C@H]12.[Cl-] chembl_34 6.5 6.0 gram-positive +IKHFJPZQZVMLRH-RNFRBKRXSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CN chembl_34, spark 4.0 4.75 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MLGJAMSKBJWLTE-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VVBVBQOMMDVFPH-SLPHDULSSA-N CC(C)[C@H](N)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PZURTOYTSWESEF-DHZHZOJOSA-N Cc1ccc(CN(C)C/C=C/c2ccccc2)c2ccccc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZWZHXHXZTYLCRX-FMIVXFBMSA-N CC(c1cccc2ccccc12)N(C)C/C=C/c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YGACTXHVWQMRJZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCCCCCCCCCCCCCCCCCC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SPFCWIAACJIFIK-UHFFFAOYSA-N COC(CNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC(OC)OC)OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YZFSVFZAJFLQHY-UHFFFAOYSA-N O=C(c1ccccc1SSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KESZNCLKFQNRGD-KPKJPENVSA-N CCOC(=O)/C=C/CN(C)Cc1cccc2ccccc12 chembl_34 5.0 [] [] [] fungi +NVOXCPGNRALXLK-BNOWGMLFSA-N C=CCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2CO1 chembl_34 8.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NBFLGLXSKVYDRD-UHRUZOLSSA-M O=C1NCC[C@@H]1NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +BGXLWCVIFXMPDS-JXLXBRSFSA-M Cc1nn(C)c(SCC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])nc1=O.[Na+] chembl_34 5.0 gram-negative +RTOAPJRCIZBHKA-XKXWXEEWSA-N NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](N)C[C@H]2N)[C@@H](N)C[C@@H]1O chembl_34, spark 4.0 4.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +GHSXUYOCTFBWGT-XRZFDKQNSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](CC(=O)[O-])cc3)[C@H]2SC1.[Na+] chembl_34 5.0 5.0 gram-positive +OLKKCUQBWJBMHG-LHYZIERNSA-N CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC3=NCCC3)C[C@H]12 chembl_34 4.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FHGKXWGLFGNGNG-HCGVIMEBSA-N CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNc3cc[n+](C)cc3)C[C@H]12 chembl_34 4.0 5.0 gram-negative +AIAJDQCXJVVRQO-NUBCRITNSA-M O=C([O-])C1=C(CO)S[C@@H]2CC(=O)N12.[Na+] chembl_34 4.0 gram-negative +ZSBVMWNWLPIDHB-UHFFFAOYSA-N Cc1c(N2CC(C)CC(C)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OZNUHEZQCSOMKA-AATRIKPKSA-N CNC(=O)C(C)(C)C#C/C=C/CC(C)Cc1cccc2ccccc12 chembl_34 6.0 [] [] ['Fatty acids'] fungi +ZNCQZPSYPBVBAV-UHFFFAOYSA-M CCCCCCCCCCCCCCCC(=O)OCC[n+]1ccccc1.[Br-] chembl_34 5.5 4.0 gram-positive +HFRHQUOAMSCICO-AJKXJVAFSA-N CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)c(=O)c2cc(O)c(O)cc21 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GTJUPOATNZSNPH-UHFFFAOYSA-N CN(CC(=O)O)NC(=O)CC(N)C1CCC(N)CC1 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UPJLKKVCNRNTRS-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2[nH]c(-c3cccnc3)nc21 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AYDSSVUSKPBPAB-MTULOOOASA-N CN(CC(=O)O)NC(=O)CC(N)[C@H]1CC[C@@H](N(C)C)C1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AOXILUMNQBWQJC-BXUZGUMPSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](C)cc3)[C@H]2SC1 chembl_34 4.0 5.0 gram-negative +UWSRCKYUYMZUKL-OALZAMAHSA-M Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](COCC(Cl)(Cl)Cl)cc4C(=O)[O-])[C@H]3SC2)s1.[Na+] chembl_34 4.0 4.5 gram-negative +HJYCNVJFTNWPDY-XHMZBVFUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CN[C@H](C(=O)N4C[C@@H](O)[C@H](O)C4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +QVEGLCKBCOPBTN-QWCDBNAMSA-N CCN(CC)CC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NKDGHXOYQBDBQA-UHFFFAOYSA-N O=C1C=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 5.5 [] [] ['Alkaloids'] fungi +VWNXAJXKEBEAOO-UHFFFAOYSA-N COc1ccc(NC2=C(Cl)C(=O)c3nc(-c4cccnc4)[nH]c3C2=O)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YGZKLLDSASOPLN-UHFFFAOYSA-M CCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC.[Br-] chembl_34 4.5 4.5 gram-positive +DYHUBERSMMLPQC-RRABGKBLSA-M CCCCCCCC/C=C/CCCCCCCC(=O)OCC[n+]1ccccc1.[Br-] chembl_34 5.0 4.0 gram-positive +XDPPHDKCDMRSCO-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(N/C(N)=N/C(C)C)n2)o1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SXMCGFCALJSHIG-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(O)C3N)C2O)C(N)CC1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +SOSLTVKKLIDCOY-YZRBJQDESA-N C[n+]1ccc(NC2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)[O-])cc1 chembl_34 6.0 4.5 gram-positive +CZTQZXZIADLWOZ-CRAIPNDOSA-N O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12 chembl_34 6.0 5.0 gram-positive +TVUUNZWNHMBWQW-BMDFICIHSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)CCl)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VDCLTHUTSDCIGB-UHFFFAOYSA-N COc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccncc4)[nH]c3C2=O)cc1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XMKSSZIYXZFRHZ-WVGPSPOUSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc(S(C)(=O)=O)s3)CC[C@H]12)c1csc(N)n1 chembl_34 7.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DTNIGODCQAYKPI-VOTSOKGWSA-N CC(C/C=C/C#CC(C)(C)N(C)C)Cc1cccc2ccccc12 chembl_34 5.5 fungi +QUDMPGCGJQLFPF-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCC[N+](C)(C)C chembl_34, spark 5.0 4.0 gram-positive +JIWIBJVCIFWSPH-UHFFFAOYSA-N CCCCCCCCCCC(=O)OCC[n+]1ccccc1 chembl_34, spark 4.5 gram-negative +VFGRQLDNDKEKTI-UHFFFAOYSA-M CC(=O)OC[n+]1ccccc1.[Cl-] chembl_34 2.5 2.0 gram-positive +BADIQHYQUJTUCI-UHFFFAOYSA-N Cc1cc(N(C)C)nc2c(C)cc(Cc3cnc(N)nc3N)cc12 chembl_34 6.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XFJJAMICANKBJA-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2nc(N=C(N)N)sc2C)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +LDBVROGLFAJNTA-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3N)C2O)C(N)CC1O chembl_34, spark 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +SCPHVAUEPKJGAW-WIYYLYMNSA-N CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1 chembl_34 4.5 5.5 gram-negative +XNFCGFLEPVJTCG-UHFFFAOYSA-N COC(=O)c1ccc(NC2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CSC23)[n+](C)c1 chembl_34 5.0 4.0 gram-positive +SYESMHCIZZQPTO-UHFFFAOYSA-N O=C1C=C(Nc2ccc(Br)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YFJACAXTTGWVLF-UHFFFAOYSA-N Cc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ICBITUNBPFPNOX-XBNAYDIESA-N CN(CC(=O)O)NC(=O)C[C@H](N)/C=C(/F)CN chembl_34, spark 4.0 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ONBQNRVUNYJJKA-NXWDIHGISA-N CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O chembl_34, spark 5.0 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UBLQTDQHTHSEQE-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OCC(O)C(N)C3O)C2O)C(N)CC1O chembl_34, spark 5.0 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +ZLUYTROAOUQBOJ-LHCJDOGCSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VZPGQJHHJZNNLR-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2[nH]c(-c3ccncc3)nc21 chembl_34 4.5 [] [] ['Alkaloids'] fungi +DBORKZSZFHTQIL-UHFFFAOYSA-N Cc1c(N2CCc3ccccc3C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +ZHNJJHMQKLQWOP-SNAWJCMRSA-N CC(C/C=C/C#CC(C)(C)CN)Cc1cccc2ccccc12 chembl_34 5.0 fungi +ULAWTJYDCUIAIR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOC(=O)CC[n+]1ccccc1 chembl_34, spark 4.0 3.0 gram-positive +DDFLHYUUUXHSII-ZUEIMRROSA-N CN(CC(=O)O)NC(=O)C[C@H](N)CC1CC1N chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RFKZNYLVMBCSJO-AKJDGMEZSA-N CC1(C)SC2C(Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3)C(=O)N2[C@H]1C(=O)[O-] chembl_34 4.0 6.0 gram-negative +FOWPRDSUIBHXGU-AUDKGVNFSA-N C[n+]1ccccc1NC(C(=O)NC1C(=O)N2C1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1 chembl_34 5.5 5.0 gram-positive +ZLRYIAUOSMSZKV-WIYYLYMNSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccc(C#N)cc4)cc3)[C@H]2SC1 chembl_34 5.5 5.0 gram-positive +WUCSSBXKSTYTMJ-CRAIPNDOSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3C(=O)OC(C)(C)C)[C@H]2SC1 chembl_34 4.0 4.0 gram-positive +USTZRRCDGYEPEA-IHALNLICSA-N CCNCC[C@H](NC(=O)CCCCC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AVLNVKQSWNGAMD-MFZXEIGRSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PSQOXAOZNHIMKR-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NZMXPIVIKYODSL-UHFFFAOYSA-N Cc1c(N2CCN(C)CC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.75 [] [] ['Alkaloids'] gram-negative +BDJCQSGETFLOKO-UHFFFAOYSA-M CCCCCCCCCCCC(=O)OCC[n+]1ccccc1.[Br-] chembl_34 6.0 4.5 gram-positive +YECLWVVYRAOYHZ-UHFFFAOYSA-N CCCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +NBFWLMNJBGNZCO-YTERYHMLSA-N CC(=O)O[C@H]1CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C[C@@H]1OC(C)=O chembl_34 7.0 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +UCGQRFDOTMCFMF-SNAWJCMRSA-N CC(C/C=C/C#CC(C)(C)C#N)Cc1cccc2ccccc12 chembl_34 5.5 fungi +JLPWKBUSJXRYAR-OBBNUJHBSA-N CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O chembl_34, spark 5.0 4.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +USZUSNQJJDUZJH-VQIMIIECSA-N O=C([O-])C1=C(CO)CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 chembl_34 5.5 6.0 gram-negative +VUDXUIMGYZQRKK-JYXTUMRVSA-N CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@H](C(C)O)[C@H]2C1 chembl_34 4.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RUFWHZXNFQOFKE-TYYWJOGXSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3ccc(O)c(O)c3)S[C@H]12.[Na+] chembl_34 5.0 gram-negative +BEIMVHONDGQRJW-UHFFFAOYSA-N Cc1c(N2CCC(C)CC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +QYVUNZXAOSMGRK-UHFFFAOYSA-N Cc1c(N2CCCC(CO)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JATBCOSKNDHURX-TZTLKHLFSA-N N[C@H]1C(=O)NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)/C=C3\NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 5.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IOGGFTWXFOZWBX-QDUDRHGOSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1 chembl_34 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XRDOBUKATIQYCQ-DGPFICJUSA-N CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Br)c1 chembl_34 4.0 7.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ICNLAIKPNJRCTD-AHXFUIDQSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C1CC1N chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +AWPDXJGAYUNMPA-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OC(CO)C(N)C(O)C3O)C2O)C(N)CC1O chembl_34, spark 5.0 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KSGWCCPQTYECMF-XRZFDKQNSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3C(=O)[O-])[C@H]2SC1.[Na+] chembl_34 4.0 gram-negative +GOCZNUOZRVLIGL-ZQZATUIBSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc([N+](=O)[O-])s3)CC[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +YLPBTOZRSUXUNU-IGYPRZDHSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc(C(F)(F)F)s3)CC[C@H]12)c1csc(N)n1 chembl_34 7.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WWQQIZQFYHPLCI-SNAWJCMRSA-N CC(C/C=C/C#CC(C)(C)O)Cc1cccc2ccccc12 chembl_34 6.0 fungi +DCWIZCVHKBAYJG-CRAIPNDOSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccco4)cc3)[C@H]2SC1 chembl_34 6.0 5.0 gram-positive +IMFQYAJJXFXVMM-UHFFFAOYSA-N COc1ccc(CN=C=S)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +TZOKMWXGAXPQIM-UHFFFAOYSA-N Cc1cc(Cl)cc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RQNNAYFGUHYVKD-UHFFFAOYSA-N Cc1c(N2CCC(N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.5 7.0 [] [] ['Alkaloids'] gram-negative +ZSGLQRSQUYOHKS-IRSMLZKGSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JOOXPLMUJRFWJH-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OC(CO)C(N)C(N)C3O)C2O)C(N)CC1O chembl_34 4.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +SIRSWKITAMYRFH-WIYYLYMNSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCc4ccccc4)cc3)[C@H]2SC1 chembl_34 5.0 6.0 gram-negative +PDUYZADPPVNWNK-AUDKGVNFSA-N C[n+]1ccc(NC(C(=O)NC2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)cc1 chembl_34 5.5 5.0 gram-positive +RNWRGCONOWARGF-WIYYLYMNSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](CCc4ccccc4)cc3)[C@H]2SC1 chembl_34 5.0 5.0 gram-positive +NTTCZZIVEDORDB-NFBKMPQASA-N CN(C)CCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1 chembl_34 5.0 6.0 gram-negative +NUPOOXMDGXTFOO-CAEJTBFVSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN(CC(=O)O)CC(=O)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OERFEVIOQDQPOH-PFEQFJNWSA-M CC(=O)Oc1cccc(C(=O)OCC2=C(C(=O)[O-])N3C(=O)C[C@H]3S2)c1OC(C)=O.[Na+] chembl_34 5.0 gram-negative +SRZNHPXWXCNNDU-IXOPCIAXSA-N CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 chembl_34 5.0 6.0 ['Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YJBFILOZJHIMBB-UHFFFAOYSA-N Cc1cc(N(C)C)nc2ccc(Cc3cnc(N)nc3N)cc12 chembl_34 5.5 6.0 6.0 [] [] ['Alkaloids'] gram-negative +RLVQGIRTZDFMHN-DENIHFKCSA-N COc1ccc(C[n+]2ccc(N[C@@H]3C(=O)N4C(C(=O)[O-])=C(CSc5nnnn5C)CS[C@H]34)cc2)cc1OC chembl_34 6.0 6.0 gram-positive +ZVEDNFRFMWEWLZ-RUDZPDEXSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)C(Cl)Cl)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KHPCFJOMNVYIJC-RWCVIACYSA-N CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O chembl_34, spark 5.0 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LLASGVDFXCKODS-UHFFFAOYSA-N O=C1C=C(Nc2ccc(I)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KIDJBTPKAFJJHW-UHFFFAOYSA-L CCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC.CCCCCCCCCCCC(=O)OCC[n+]1ccccc1.[Br-].[Br-] chembl_34 4.0 3.5 gram-positive +CMMDRQLZUSYNOL-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(Nc3ccc(Cl)c[n+]3C)C2SC1 chembl_34 4.0 5.0 gram-negative +UUYKHONAYUKPFS-SHMATJBLSA-N CCCCCCC(N)C(=O)NCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 6.0 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UTXDUPPCCLXJIG-UHFFFAOYSA-N CCOc1ccc(NC2=CC(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CGQVBYLCRCVBQQ-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KBAHEKGQIARQCU-UHFFFAOYSA-N Cc1c(N2CCCCC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +SHNRRTSPZBPXFF-UHFFFAOYSA-N Cc1c(N2CC(C)OC(C)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +KEQMXBBXYSYLKS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC chembl_34, spark 5.5 4.0 gram-positive +GJUPYIQNNSAEEP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCNC(=O)C[n+]1ccccc1.CCCCCCCCCCCCNC(=O)C[n+]1ccccc1.[Cl-].[Cl-] chembl_34 5.0 3.5 gram-positive +XWEFLWYJFFTPBG-CTXSODOHSA-N CCCCC/C=C/CCC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)CC2NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(NC2=O)C(=O)NC4C(=O)NC2C(=O)/N=C(\Cc4ccc(c(Cl)c4)O3)C(=O)N[C@H](C(=O)O)c3cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c3-c3cc2ccc3O)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GMDVGRCKPKMEFK-SSDOTTSWSA-N CN(CC(=O)O)NC(=O)C[C@H](N)CCCN chembl_34, spark 4.0 4.25 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PVHFQIWJNZYCQY-PQUAAJSLSA-N CC1(C)SC2C(Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N2[C@H]1C(=O)[O-] chembl_34 4.0 5.0 gram-negative +NBFWLMNJBGNZCO-GFBAPZTJSA-N CC(=O)O[C@@H]1CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C[C@H]1OC(C)=O chembl_34 7.0 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MMCSEDHQQAKWNF-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MDJFNEHQVLGNAZ-UHFFFAOYSA-N Cc1c(N2CCSCC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PJCSXPQKTUQFBM-UHFFFAOYSA-N CCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PPOUNAVZNBKOTE-UHFFFAOYSA-N CN(CC(=O)O)NC(=O)CC(N)C1CCCC(N)C1 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KMICWXQXGJJXDY-IUODEOHRSA-N CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](C)cc3)[C@H]2SC1 chembl_34 5.0 4.0 gram-positive +DWYLSUYTRLQCST-SJLPKXTDSA-N O=C([O-])C1=CCS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 chembl_34 4.5 5.5 gram-negative +MYJKOJOAXNZQEL-IUFJOMBNSA-M O=C([O-])CSc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1.[Na+] chembl_34 5.5 6.0 gram-negative +GOKMROPXOYRDOI-UHFFFAOYSA-N COc1ccc(NC2=CC(=O)c3[nH]c(-c4ccccn4)nc3C2=O)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RLHIGEUXGPAOGC-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)OCCC[n+]1ccccc1 chembl_34, spark 6.0 3.75 gram-positive +ICBITUNBPFPNOX-DORPFBBESA-N CN(CC(=O)O)NC(=O)C[C@H](N)/C=C(\F)CN chembl_34, spark 4.0 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UGESEWVZKXWAEI-BFBRGCENSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PQBPNHCJUWOGMX-UHFFFAOYSA-N Cc1c(N2CCNCC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +HRXXIBRTSXJBHE-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC chembl_34, spark 5.5 3.75 gram-positive +XBHGEWDXUMLSRF-UHFFFAOYSA-L CCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC.[Br-].[Br-] chembl_34 5.0 4.0 gram-positive +ZIEAAIRPIQZHEH-FBMXARBPSA-N CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MGIUUAHJVPPFEV-ABXDCCGRSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C chembl_34, spark 4.0 4.5 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VDXZNPDIRNWWCW-JFTDCZMZSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C chembl_34, spark 5.0 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FENGGOHHDWDKFZ-VQIMIIECSA-N CC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1 chembl_34 4.0 4.5 gram-negative +KAQOBEQVWWRBBG-SVLLLCHKSA-N CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC3=NCCCC3)C[C@H]12 chembl_34 4.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AMZLCUZFHWTINQ-XZPFJBOXSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)Cc2ccc(O)cc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZKHLLBAMLUXUDA-XBPCMBKNSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc(C#N)s3)CC[C@H]12)c1csc(N)n1 chembl_34 7.0 6.0 gram-positive +SJLXFVXISXOYNA-RFVHGSKJSA-N CC(=O)O.Cc1c(N2CC[C@@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BUUOJWSPMZMDTR-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(N)C3O)C2O)C(N)CC1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +GRCDWHCLUITOJO-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OCC(O)C(O)C3N)C2O)C(N)CC1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MZRVUZHPHNYXTK-YLJYHZDGSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1 chembl_34 6.0 6.0 gram-positive +DKRCQKOUMJRYKZ-WIYYLYMNSA-N COc1ccc(C[n+]2ccc(N[C@@H]3C(=O)N4C(C(=O)[O-])=C(CSc5nnnn5C)CS[C@H]34)cc2)cc1 chembl_34 5.0 5.0 gram-positive +RUFIFGPYKZWSIY-WYOBQLFCSA-N CC(=O)NCC[C@H](NC(=O)CCCCC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OVOMOGYEUQDCFJ-HFENZBBCSA-N CSCC[C@H](N)C(=O)NCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UWBXDABYZWSTPJ-UHFFFAOYSA-L CCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC.CCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC.[Br-].[Br-] chembl_34 4.5 3.0 gram-positive +XQVBLENYHQYYRF-ZRUUCOTKSA-N CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O chembl_34, spark 5.0 4.75 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NNKMXSOEHBMMNX-IEDNJXNDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UKVGGSVLLXOMTN-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OC(CO)C(N)C(O)C3N)C2O)C(N)CC1O chembl_34, spark 5.0 5.25 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +AHVUGWNZVZBUAL-CZUORRHYSA-N CC(C)[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 chembl_34 4.0 5.0 gram-negative +HKSUEZXGCBGPQL-CRAIPNDOSA-N O=C([O-])C1=C(Cl)CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12 chembl_34 5.0 5.0 gram-positive +FNLYQCOBVKFMJG-GRKNLSHJSA-N O=C([O-])C1=C(CSc2cc[n+](Cc3ccccc3)cc2)CS[C@@H]2[C@H]([N-]c3cc[n+](Cc4ccccc4)cc3)C(=O)N12 chembl_34 5.5 4.5 gram-positive +ZAAXOJZJOZBYCJ-HFENZBBCSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCCN=C(N)N)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 7.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BNOQSONTVTUXRH-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GVRHVNGAWCQHRV-IUODEOHRSA-N CC[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 chembl_34 5.0 6.0 gram-negative +XGJXPPNOCXVDRN-IUODEOHRSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCC(F)(F)F)cc3)[C@H]2SC1 chembl_34 5.0 5.0 gram-positive +VVVKHWMBXJLJLM-UHFFFAOYSA-N CCOc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4ccccn4)nc3C2=O)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JSLZRZFWNAZBGM-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3ccncc3)nc21 chembl_34 4.5 [] [] ['Alkaloids'] fungi +IQMBPBKONADBGF-SNAWJCMRSA-N CC(C/C=C/C#CC(C)(C)CO)Cc1cccc2ccccc12 chembl_34 5.0 fungi +HGWQOMCNLXXQEG-UHFFFAOYSA-O CCCCCCCCCCCCCCCCCCNC(=O)C[n+]1ccccc1 chembl_34, spark 3.0 gram-negative +VSCFBWTYTQPWCJ-IEFPWUBLSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UCOFRMOOSAAXEK-VLVNJEAVSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1 chembl_34 5.5 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KYELKFNWHXKVPZ-UHFFFAOYSA-N C/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VVUSLHQCSNHSHJ-UHFFFAOYSA-N Cc1ccc(NC2=CC(=O)c3[nH]c(-c4ccccn4)nc3C2=O)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DTDCBYCZXKODQJ-ONAIGAMWSA-N Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ncc([N+](=O)[O-])s4)CC[C@H]23)cs1 chembl_34 6.0 6.0 gram-positive +CLADACBNCCROBQ-AATRIKPKSA-N COC(=O)C(C)(C)C#C/C=C/CC(C)Cc1cccc2ccccc12 chembl_34 6.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +MJWJOICJNMHXRL-BQYQJAHWSA-N CC(C/C=C/C#CC(C)(C)[N+](C)(C)C)Cc1cccc2ccccc12 chembl_34 4.5 fungi +LMCARFHEPGTDBK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCC[n+]1ccccc1.[Cl-] chembl_34 5.5 4.0 gram-positive +RYQAESQAKKCAGW-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c(N(C)C)cc(C)nc12 chembl_34 5.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NXUYESGMEGQAIP-YJXLSMLFSA-N CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)C(C)C chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZOUCARDWNXPFPL-IUODEOHRSA-N COC(=O)c1c[n+](C)ccc1N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12 chembl_34 4.0 4.0 gram-positive +XIPWZFIUXOZTFU-YLJYHZDGSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccc(F)cc4)cc3)[C@H]2SC1 chembl_34 6.0 5.0 gram-positive +GVVIIYCTCTZKSQ-WIYYLYMNSA-N CCOC(=S)SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1 chembl_34 5.5 5.0 gram-positive +DFPHRCWZVQDOGV-VNVZGTSJSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CS)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JTYPFFVADGWNGS-UHFFFAOYSA-N Cc1c(Br)ccc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12 chembl_34 5.0 [] [] [] fungi +WQNAKTXBBGBITL-UHFFFAOYSA-N Cc1cc(N2CCOCC2)nc2cc(Cc3cnc(N)nc3N)ccc12 chembl_34 5.5 4.0 6.0 [] [] ['Alkaloids'] acid-fast +LJXJCDPNLNOWQS-LPGWTGIHSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +NAHIOBCSAMQJEN-UHFFFAOYSA-N CC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DJDOYOXRMCOGHQ-OSULWJEZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@H](OC(N)=O)[C@@H](OC(N)=O)C4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BQXANSLLDQUIDN-FETDFSPBSA-N CC(C)CCCCC(=O)N[C@@H](CCNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HQCHVSOIUWZLRN-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3cccnc3)nc21 chembl_34 4.5 [] [] ['Alkaloids'] fungi +UFGMFGPEFMKKEU-UHFFFAOYSA-M CCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC.[Br-] chembl_34 5.5 4.0 gram-positive +UYYWDLRABAQUNZ-UHFFFAOYSA-K CCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC.CCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC.CCCCCCCCCCCC(=O)OCC[n+]1ccccc1.CCCCCCCCCCCCNC(=O)C[n+]1ccccc1.[Br-].[Br-].[Br-].[Br-] chembl_34 4.5 3.5 gram-positive +KTKIRQFPHXUYGX-UHFFFAOYSA-N COc1cc(C)c2ccc(Cc3cnc(N)nc3N)cc2n1 chembl_34 6.0 4.0 6.0 [] [] ['Alkaloids'] gram-positive +OFEYYJRLFHSIBC-FREYHWRISA-N CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O chembl_34, spark 5.0 4.75 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WVMGXBQQSVSHER-YLJYHZDGSA-N Cc1ccccc1-[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 chembl_34 5.5 6.0 gram-negative +SUJIFRZZWZTEEH-DENIHFKCSA-N CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCc4ccc([N+](=O)[O-])cc4)cc3)[C@H]2SC1 chembl_34 5.5 4.0 gram-positive +CVRJJKIKCJYZCX-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2[nH]c(-c3ccncc3)nc21 chembl_34 4.5 [] [] ['Alkaloids'] fungi +VDRRWPRKSDRKNS-UHFFFAOYSA-N CCCCCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +DIEZUPKXWHTJAJ-IUODEOHRSA-N Cc1c[n+](C)ccc1N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12 chembl_34 4.0 5.0 gram-negative +LNQLGIVBFTVKDH-RCWNTXFJSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)C[C@H](CCN)C(=O)OCc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KOSBWBBOVPBLGG-SNAWJCMRSA-N CC(C/C=C/C#CC(C)(C)N)Cc1cccc2ccccc12 chembl_34 5.5 fungi +VLNCGCAPMYAGNC-UHFFFAOYSA-O CCCCCCCCCCCCNC(=O)C[n+]1ccccc1 chembl_34, spark 5.0 4.0 gram-positive +YEEBXLIAQIXMLP-NQPAGDAASA-N N[C@H]1C(=O)NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C/C3=N\C(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 6.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WEYLBSQOQABWKL-TYWZFMJISA-N CN(CC(=O)O)NC(=O)C[C@H](N)/C=C/CN chembl_34, spark 4.0 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DXCDLTOGFDFTEW-OLNQUTGMSA-N NC[C@@H]1C[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](N)C[C@H]2N)[C@@H](N)C[C@@H]1O chembl_34, spark 4.0 4.25 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +TVKJIOVDPWIGCS-RHSMWYFYSA-N CCOC(=O)C[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 chembl_34 5.0 5.0 gram-positive +PVJWYRRVXMJAJK-CZUORRHYSA-N CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3)[C@H]2SC1 chembl_34 4.5 4.0 gram-positive +NVUVFCMAFVMCDU-VQIMIIECSA-N [N-]=[N+]=NCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](Cc4ccccc4)cc3)[C@H]2SC1 chembl_34 6.0 6.0 gram-positive +FFBCGXZMMWUBPY-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2[nH]c(-c3cccnc3)nc21 chembl_34 4.5 [] [] ['Alkaloids'] fungi +BVKVOBLSRDPEJW-AATRIKPKSA-N CC(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12 chembl_34 6.0 fungi +WQUCGHFCFJZXNG-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCCC[n+]1ccccc1 chembl_34, spark 5.0 4.0 gram-positive +UGINCONQULSMSB-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(N=C(N)N)n2)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XRPAJYLREGGDGN-DRGUFCNYSA-N CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FZRGVPRTFHWRBV-IEDNJXNDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KHRNVUQQPKLELZ-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)C(N)CC1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +DPSQWFUIVFZDBA-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(N)CC1O chembl_34, spark 5.0 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +SSCVBAYPFFLEGB-UHFFFAOYSA-N CC1CC(N(C)C)C(O)C(OC2C(N)CC(N)C(OC3CC(CN)C(O)CC3N)C2O)O1 chembl_34, spark 4.0 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +VDNMYVDYLAWFES-UHFFFAOYSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(Nc3cccc[n+]3C)C2SC1 chembl_34 4.0 4.0 gram-positive +BTSKPASWFNDISM-MDLDFJCZSA-N CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNc3cccc[n+]3C)C[C@H]12 chembl_34 4.0 5.0 gram-negative +SGPYLFWAQBAXCZ-HSQLSCFOSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 7.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ONMBJAXVVXQFEY-NBOMCFONSA-N CCN(CC)CC[C@H](NC(=O)CCCCC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +APDOSTGCDGSEDY-UHFFFAOYSA-N COc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ONXDEVJAJCDUKU-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCCCC3)c(F)cc2c1=O chembl_34, spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +BYXLASNGNSAATO-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCC(=O)OCC[n+]1ccccc1.[Br-] chembl_34 5.5 3.5 gram-positive +GJJPLKJBULCRQI-UHFFFAOYSA-O O=C(O)C[n+]1ccccc1 chembl_34, spark 2.0 2.0 gram-positive +MWCUVARKNJOQRC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)C[n+]1ccccc1 chembl_34, spark 2.0 2.0 gram-positive +OUIVRNQEJALWSZ-UHFFFAOYSA-N Cc1cc(N2CCOCC2)nc2c(C)cc(Cc3cnc(N)nc3N)cc12 chembl_34 7.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JWCAEMXGSNFXQU-UHFFFAOYSA-N CCCCCc1cc(OC)c2cc(Cc3cnc(N)nc3N)cc(OC)c2n1 chembl_34 6.5 5.0 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +BWWVAEOLVKTZFQ-NTZNESFSSA-N CC1(C)S[C@@H]2[C@H](NC=[N+]3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-] chembl_34 5.0 5.0 gram-positive +FDQPYHPMZNLWQO-IUODEOHRSA-N COC[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 chembl_34 6.0 6.0 gram-positive +LKPBEABDOQXRBA-ZJSXRUAMSA-N O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H]([N-]c3cc[n+](Cc4ccccc4)cc3)C(=O)N12 chembl_34 6.0 6.0 gram-positive +SORJVWRWCILHCL-CPBGNOMPSA-N CC(C)CCCCC(=O)N[C@@H](CCNC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 7.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PARZQVIIHRWBLV-XDHGWRPRSA-N CC(C)CCCCC(=O)N[C@@H](CCNC(=O)[C@@H](N)C[C@H](CCN)C(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RNQCKCYGEQEOCW-BMDFICIHSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)CO)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WXQRESVLQRWYIF-XQJLYSFNSA-N CCC(C)CCCCC(=O)NCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 6.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GDPAIHIYYCDWTH-UHFFFAOYSA-N O=C1C=CC(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WGOVCMABQIRLPH-UHFFFAOYSA-N Cc1c(N2CCC(O)CC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.75 [] [] ['Alkaloids'] gram-negative +PWUDQUICAQSQQA-IWFVSKBNSA-N N[C@H]1C(=O)NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C/C3=N\C(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 7.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IWDKIXLBKPVDAR-UHFFFAOYSA-N COc1cc(C)c2cc(Cc3cnc(N)nc3N)cc(C)c2n1 chembl_34 6.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HPUKVMBONYXJRM-YBMCJPMXSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BOCSVHJLNAOYNN-IUODEOHRSA-N CCO[n+]1ccc(N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)cc1 chembl_34 5.0 5.0 gram-positive +PSZVWSFIDWNARN-RMNMTYGKSA-N CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNc3cc[n+](Cc4ccccc4)cc3)C[C@H]12 chembl_34 4.0 5.0 gram-negative +HJYCNVJFTNWPDY-IGVKYBPKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CN[C@H](C(=O)N4C[C@H](O)[C@@H](O)C4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PTODJGKGIXCXQL-HFENZBBCSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 6.0 gram-positive +CURFIOPSBYETEU-UHFFFAOYSA-N O=C1C(Nc2ccc(F)cc2)=CC(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PXCDFHDNVMXKSR-UHFFFAOYSA-N O=C1C(Cl)=C(Cl)C(=O)c2[nH]c(-c3ccccn3)nc21 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZXEZIJIKZVFLBL-UHFFFAOYSA-M CCCCCCCC(=O)OCC[n+]1ccccc1.[Br-] chembl_34 3.0 3.0 gram-positive +WKZCXDGVJDHRLD-UHFFFAOYSA-K CCCCCCCCCCCC(=O)OCC[n+]1ccccc1.CCCCCCCCCCCCCCCC(=O)OCC[n+]1ccccc1.CCCCCCCCCCCCCCCCCC(=O)OCC[n+]1ccccc1.[Br-].[Br-].[Br-] chembl_34 4.5 4.0 gram-positive +LLBXUDUWEWTJRQ-UHFFFAOYSA-N COc1cc(C)nc2c(OC)cc(Cc3cnc(N)nc3N)cc12 chembl_34 6.5 6.0 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +VOYVENFYKJCZQI-IUODEOHRSA-N Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3)[C@H]2SC1 chembl_34 6.0 4.5 gram-positive +CKDGYMKFSDJCBF-WIYYLYMNSA-N Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](Nc4cc[n+](Cc5ccccc5)cc4)[C@H]3SC2)s1 chembl_34 6.0 5.0 gram-positive +HHWPOJOSVYHATI-LHCJDOGCSA-N CCNCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SYTONAVYSHTHRY-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCc4ccccc4C3)c(F)cc2c1=O chembl_34, spark 7.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BWNCPAKAYPWKHY-UHFFFAOYSA-M CCCCCCCCCCCC(=O)OC[n+]1ccccc1.[Cl-] chembl_34 4.5 3.0 gram-positive +DENQMFJBUUCQDO-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)cc(Br)c1O chembl_34 6.0 gram-positive +YQHLYLBADFXOAR-UHFFFAOYSA-N CCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2nc3ccccc3s2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +TYTUMDUXGAGYCB-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(CCC(=O)O)P(=O)(O)O chembl_34, spark 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GUOOTFWELJKTQG-UHFFFAOYSA-N O=C(Nc1cc(Cl)cc(Cl)c1O)c1ccc(Cl)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AVFDOCHVKXCJGR-FOZGUINQSA-N O=C(/C=C/c1ccc(Cl)cc1)NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 6.0 4.5 gram-positive +RFYDBSRAEQAPMH-UHFFFAOYSA-N CC(C)(C)c1cccc(Nc2cc(Cl)nc(N)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RLUFTXJZOKTEHD-UHFFFAOYSA-N [O-][S+]1c2c(F)c(F)c(N3CCOCC3)c(F)c2SN1Cc1ccccc1 chembl_34 4.5 fungi +YTRXFKMKCQCAHC-FLRNHDKNSA-M C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.[Na+] chembl_34 7.0 7.0 gram-positive +ZSDIUQQGMMZSGL-QPMHGURRSA-N CCCC[S+]([O-])/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 4.0 gram-positive +AFWQIKLCCGFRHR-UHFFFAOYSA-N NCC1OC(OC2C(N)CC(N)(CO)C(OC3OC(CCl)C(O)C(N)C3O)C2O)C(N)C(O)C1O chembl_34, spark 6.0 5.75 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OILGMAXBLLHIAT-UHFFFAOYSA-N CCCCCCc1ccc(O)c(C(=O)NCc2ccc(Cl)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HUPYBBFSQOFVSZ-UHFFFAOYSA-N CSCCC(N)C(=O)NO chembl_34 5.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BIBITJSNWXDECM-OHHMFLEWSA-M Nc1nc(/C(=N/OCCSc2nnc(-c3ccc(O)c(O)c3)o2)C(=O)[N-][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CCO)cc4)CS[C@H]23)cs1.[Na+] chembl_34 6.0 6.0 gram-positive +DZTJNMSWQKWSDT-XKIPRXCWSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(/C(C)=N/OCCSc4ncc[nH]4)c(=O)oc3c2C)OC1(C)C chembl_34 7.0 [] [] [] gram-positive +UYXSXTIPTNZPII-UCOZVZGJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(Cc3ccccc3)C(=O)O[C@]12C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NWWWPZAAFHQJNV-RFAGPKTGSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C chembl_34 4.0 2.0 gram-positive +LXXFLUFOYZVEQR-RFAGPKTGSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(O)cc3)C(=O)O[C@]12C chembl_34 3.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZEAZTCCKQLUANZ-GZXMRBOCSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3cccc(OC)c3)C(=O)O[C@]12C chembl_34 3.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GRELNDXUCKNMKG-UHFFFAOYSA-N Cc1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 chembl_34 5.0 gram-positive +KHBCKVLZUCHDGE-PFGDJVLHSA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nc5ccccc5s4)CS[C@H]23)cs1.[Na+] chembl_34 6.0 6.0 gram-positive +LNZYPLJUVIOKGI-UHFFFAOYSA-N CCCc1cc(C2=NC(C(=O)NO)CO2)cc(OC)c1O chembl_34 6.0 [] [] ['Polyketides'] gram-negative +HNFAANDZPAPUOB-WDMCWJQSSA-N C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] acid-fast +KKRDLKUGYRDLEX-VSNJRPSNSA-N CC(=O)NC[C@H]1CN(c2ccc(C3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +HIYGPBQEFCZMGK-UHFFFAOYSA-N CCCCCCCCCCN1Sc2ccccc2[S+]1[O-] chembl_34 5.0 fungi +SGEYQKGVZSUPKI-UHFFFAOYSA-N CC(C)(C)N1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +LREIPDKMQRDVIJ-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1CCN1CCCCC1 chembl_34 5.0 fungi +LENPBIUKAMUHIQ-IDIDBGRKSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3ccncc3)C(=O)O[C@]12C chembl_34 3.5 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DJICBKSAAXLOMR-UHFFFAOYSA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(CC2=C(O1)C(=O)c1c(O)c(OC)cc(O)c1C2=O)CC3O chembl_34 7.0 7.0 6.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VYKKDKFTDMVOBU-UHFFFAOYSA-N O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HWQBKLLVVMOKPC-BNOWGMLFSA-N Cn1cnnc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2CC1 chembl_34 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LLUUSNYVAWKHLL-BNOWGMLFSA-N CCSc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)s1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GBRQSAOVBJHUSG-PMOHWGLESA-N C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HAGMGRSTVXJSLH-KRWDZBQOSA-N COc1ccc(OC)c(C(=O)NC[C@H]2CN(c3ccc(N4CC[S+]([O-])CC4)c(F)c3)C(=O)O2)c1 chembl_34 4.0 gram-positive +UYMQTPUEEPRWLS-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HIJOJRWFWCQUSY-UHFFFAOYSA-N CN(C)CCCN1Sc2ccccc2[S+]1[O-] chembl_34 4.0 fungi +TZRRHGONXWNQQV-VSWHKGPWSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(C)cc3)C(=O)O[C@]12C chembl_34 3.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UAHMAPXGBNAWJC-UHFFFAOYSA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(CC2=C(O1)C(=O)c1c(O)c(NCC(F)(F)F)cc(O)c1C2=O)CC3O chembl_34 8.0 7.0 5.0 [] [] [] gram-positive +CTFFKFYWSOSIAA-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FGMGSYJEDCITSL-UHFFFAOYSA-N O=C(Nc1nccs1)c1cc(Br)cc(Br)c1O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KGXQYVVKWDTSAK-PTNCFAOUSA-M Cc1cc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OCCSc4nnc(-c5cc(O)c(O)cn5)o4)c4csc(N)n4)[C@H]3SC2)n2nc(CO)nc2n1.[Na+] chembl_34 5.0 6.5 gram-negative +VMLOXAIGIIGIDZ-OLMNPRSZSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3Br)CC[C@H]12)c1ccccc1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +INUSKWDPIJOLOA-ZSIUJALASA-N CC(=O)Nc1ccc(/C=C/C(=O)NC[C@H]2CN(c3ccc(N4CC[S+]([O-])CC4)c(F)c3)C(=O)O2)cc1 chembl_34 5.5 5.0 gram-positive +LKPVCZVAQHXEMY-UHFFFAOYSA-N COCC(Cc1ccccc1)N1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +ZNJGYZFDVIQBRW-MFKMUULPSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=CC[C@H]12 chembl_34 6.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +TYAQYCOLTQFDPZ-PWSUYJOCSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(=O)O)C[C@H]12 chembl_34 6.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KITNQDPPKGXAIA-CQKFQZDVSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VHCRHWGDANUSED-WEVVVXLNSA-N CCC(C)C#C/C=C/CN(C)Cc1cccc2ccccc12 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +BOPRVLXWXIQVDQ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 chembl_34 7.0 gram-positive +IVMKHSJODOYUTR-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C1CCCC1)P(=O)(O)O chembl_34, spark 3.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FFCYZYKFZYHCDI-WQVCFCJDSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cccs3)CC[C@H]12)c1ccccc1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SDOCLGDTTYTJJS-RTXFEEFZSA-N CSc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)s1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DGGKRIGJIQRXQD-UHFFFAOYSA-N CCCc1cc(C2=NC(C(=O)NO)CO2)cc(OC)c1OC chembl_34 6.0 [] [] [] gram-negative +IWCUNHUHSZXIDH-UHFFFAOYSA-N CCCN1Sc2ccccc2S1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +ABTLZHPMQVSERP-UHFFFAOYSA-N [O-][S+]1c2ccc(F)cc2SN1Cc1ccccc1 chembl_34 6.0 fungi +YYLMUTUGTVAEAB-YPMHNXCESA-N COC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2C1 chembl_34 6.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DJCZMFWBITVBRQ-ZYWLTLGLSA-N COC(=O)CCCCCCCCSC/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +NPQFBGATDQDFCH-VSFLATORSA-N C[C@H]([C@@H]1O[C@H]1CC1CO[C@@H](CC2=CC(=O)OC2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 4.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +CEKOVFZLYVKSGR-HABBCIAZSA-N C=COCCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]12 chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QFNQSWKCPISPMO-UHFFFAOYSA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(CC2=C(O1)C(=O)c1c(O)c(NCCN(C)C)cc(O)c1C2=O)CC3O chembl_34 7.0 6.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GLVXTYGAAAAISE-MONRWBKMSA-N C[C@]1(CC(=O)Oc2ccc(F)cc2)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O chembl_34 6.0 4.5 [] [] ['Amino acids and Peptides'] gram-positive +MWVVKVXYEZTRFO-UHFFFAOYSA-N CC(N)C(=O)NC(CCC(=O)O)P(=O)(O)O chembl_34, spark 4.5 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MLMOCAUTBALPJK-CPPKFOPJSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)Nc4ccccc4)c(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CYFGOMYKXUDQRR-FDNWOYBOSA-N O=C(CO)NC[C@H]1CN(c2ccc(C3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 gram-positive +KRUMWGBLCKNZPN-LBPRGKRZSA-N O=C(NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IPNLIYUZWFQPKO-UHFFFAOYSA-N Nc1nc(Cl)cc(Nc2ccc(Cl)c(Cl)c2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RPSIVQJALZDZBM-UHFFFAOYSA-N CCc1cc(Nc2cc(Cl)nc(N)n2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SXROMADKRRRNLL-UHFFFAOYSA-N c1ccc2c(c1)SN(C1CC1)S2 chembl_34 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +ALWQFNOVABFDEE-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1Cc1ccc(F)c(F)c1 chembl_34 6.0 fungi +JQJAJBBWXSJKOT-UHFFFAOYSA-N [O-][S+]1c2c(F)c(F)c(F)c(F)c2SN1Cc1ccccc1 chembl_34 5.0 fungi +VLMLEEJZROMVMO-UHFFFAOYSA-N O=C(NCC1CCCCC1)c1cc(Br)cc(Br)c1O chembl_34 5.0 [] [] [] gram-positive +XXDLCIKXDABQHE-JIWGTYNUSA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(N)s4)CS[C@H]23)cs1.[Na+] chembl_34 5.0 7.0 gram-negative +OFWZWKDVNCSHPJ-OWNAWZORSA-M NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H]([N-]C(=O)/C(=N\OCCSc4nnc(-c5cc(O)c(O)cn5)o4)c4csc(N)n4)[C@H]3SC2)cc1.[Na+] chembl_34 5.0 6.0 gram-negative +STZIUFQAPITJHW-LZQZEXGQSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3CO)CC[C@H]12)c1ccccc1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UJRAIXMYRGUYNX-LBPRGKRZSA-N O=C(CC(F)(F)F)NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VDOQKRCOTASIDR-UHFFFAOYSA-N Cc1ccc(Nc2cc(Cl)nc(N)n2)cc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GAHWHLIVMWNYLW-UHFFFAOYSA-N Nc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YRQKOJDALAOANK-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1CCO chembl_34 5.0 fungi +WIBIRGVUNXQCRO-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1Cc1cccs1 chembl_34 6.0 fungi +JJKCNFOMDYVOON-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1C(c1ccccc1)c1ccccc1 chembl_34 5.0 fungi +AEWFJTLHTYKKBS-DOMZBBRYSA-N COC(=O)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2C1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FMBXIUPQQCISSW-VSWHKGPWSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCNCc3ccccc3)C(=O)O[C@]12C chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NMOYDUHLJZOUHT-BUTNRRCISA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C)c3ccccc3)C(=O)O[C@]12C chembl_34 2.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BHDJFLBHWKKNQU-FMAVLDMNSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)Nc5ccc(I)cc5)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +BRQXYFGNTZEMAB-UHFFFAOYSA-N CCCCCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WTWCTWOVHIWKHP-NXHRZFHOSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)CC[C@H]12)c1ccccc1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PDWQJRCFNFMFAZ-OLMNPRSZSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc4ccccc4s3)CC[C@H]12)c1ccccc1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KLMWQFNKIMAGIG-ASWYDLKTSA-N O=C(NC[C@H]1CN(c2ccc(C3CC[S+]([O-])CC3)c(F)c2)C(=O)O1)C(F)F chembl_34 6.0 5.0 gram-positive +NLUMVGZNRLTACH-UHFFFAOYSA-N CN1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +SAMBXFHUJGAXDI-UCLXNXGOSA-M C[C@]1(/C=C\c2cncs2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +LUYLEAJHZWSGMV-UHFFFAOYSA-N CCCCCCc1cc(C(=O)Nc2ccc(Br)cc2)c(O)c([N+](=O)[O-])c1 chembl_34 6.0 gram-positive +ULFTXSQEVODRJY-UHFFFAOYSA-N CCCCCCc1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +AHRUSWUNVILRMZ-JEHHVLJISA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)[N-][C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccc(SCCO)cc4)CS[C@H]23)cs1.[Na+] chembl_34 6.0 6.0 gram-positive +JEGZGHYCKQOMCY-YUELXQCFSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ncccn3)CC[C@H]12)c1ccccc1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LQRANVUOXNESSK-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCCN1Sc2ccccc2[S+]1[O-] chembl_34 4.0 fungi +UMPQSUPTTBQZIB-QVUDESDKSA-M C[C@]1(C=CCO)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +QVSPJYWMYTYHLB-PSPFMBHQSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3cccc4cccnc34)C(=O)O[C@]12C chembl_34 3.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RAFHKEAPVIWLJC-NISGPDFNSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2(C=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O)OCC(=O)O2 chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +ROMAKHXZDNAADD-UHFFFAOYSA-N CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 chembl_34 7.0 gram-positive +BVKCTMDNQQEERN-UHFFFAOYSA-N Cc1cc(C(=O)Nc2ccc(Br)cc2)c(O)c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +LTURRDJSRGJURB-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(CC(C)C)P(=O)(O)O chembl_34, spark 3.0 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +INSVMHOWXPAOIM-ZYPUAGOQSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)OCC(C)C)c(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WXOVMEKLQFRMEM-UHFFFAOYSA-N O=C(NO)C1COC(c2ccccc2)=N1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HKPRQZOLLXYDJX-KOGPLRHPSA-N C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WNRIDZUNMXATND-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +CCFBENQBZOUUJV-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1Cc1ccc2ccccc2c1 chembl_34 5.5 fungi +SSPXJFPHCWPEHF-DXXCBAFQSA-N C[C@]1(/C=C/COC(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UGYMIFXFRCMDEP-HMODDIRLSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OXKPWSNFUCVQNJ-IAPMAQBLSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3ccc4ccccc4c3)C(=O)O[C@]12C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YUSAKRYBEWWALK-MONRWBKMSA-N C[C@]1(CC(=O)Oc2ccccc2)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O chembl_34 5.0 4.5 [] [] ['Amino acids and Peptides'] gram-positive +UGMVGZQWYQMFOX-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C)(C)P(=O)(O)O chembl_34, spark 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LOLOXEFBTMZJMP-JLLWLGSASA-N Nc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)s1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LMQOHPPVAXMJNZ-LBPRGKRZSA-N O=C1O[C@@H](CNC(=O)C(F)(F)F)CN1c1ccc(C2CCS(=O)(=O)CC2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AFNALMWJCVAAAG-UHFFFAOYSA-N CCC(CC)N1Sc2ccccc2[S+]1[O-] chembl_34 4.0 fungi +ULJNUCYGCMGYTC-UHFFFAOYSA-N CC(C)(C)CC(C)(C)N1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +XEXCVFGTOQVVKI-UHFFFAOYSA-N CCOC(CCCN1Sc2ccccc2[S+]1[O-])OCC chembl_34 6.0 fungi +HJBJVVJKXTUDQZ-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1Cc1ccccc1 chembl_34 6.0 fungi +RLELVGUFCUWHPU-UHFFFAOYSA-N COc1ccc2c(c1)SN(Cc1ccccc1)[S+]2[O-] chembl_34 6.0 fungi +QVKKVXISEUAWME-UHFFFAOYSA-N Cc1cccc2c1SN(Cc1ccccc1)[S+]2[O-] chembl_34 5.0 fungi +LLZBDCBLBHKQKH-SYBIPBJRSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 4.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JMMMQOYTUXYMQF-UHFFFAOYSA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(CC2=C(O1)C(=O)c1c(O)c(NCCO)cc(O)c1C2=O)CC3O chembl_34 7.0 7.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZEIZFWJCOJJMMX-UHFFFAOYSA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(CC2=C(O1)C(=O)c1c(O)c(NCCN)cc(O)c1C2=O)CC3O chembl_34 6.0 4.0 [] [] [] gram-positive +ZIKKQRQVGZWXFG-MONRWBKMSA-N C[C@]1(CC(=O)Oc2ccc(N)cc2)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O chembl_34 6.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YTPLJAVZYVBOIR-WCCKRBBISA-N CSCC[C@H](N)C(=O)NO.O=C(O)C(F)(F)F chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YIBNAVIKIDJMPM-VRJJYZMMSA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(-c5ccncc5)o4)CS[C@H]23)cs1.[Na+] chembl_34 5.0 6.0 gram-negative +HQIPANSCDGGIIT-ZYPUAGOQSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)NCCN(C)C)c(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +TYMSHYKZQXCAMV-AWEZNQCLSA-N CSCC(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YRXVZXLVRYVSHE-ZHRRYZQLSA-N CCCCSC/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +CMHGKCGBIBJFGN-KCIVQYOLSA-N CCCCS/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 6.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +TYUMKMZEHWSBIR-NVCJNQEXSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QACPZYAGNNAVHQ-UHFFFAOYSA-N O=C(NCc1ccc(Cl)cc1)c1cc(Br)cc(Br)c1O chembl_34 5.0 [] [] [] gram-positive +MRHCPIBHVCMGBL-PNUFFHFMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3ccc4ccccc43)C(=O)O[C@]12C chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MNNOOVYYNWIENA-SLJIHTLYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccccc4)n3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RXKPVRLMTGIKDE-YUELXQCFSA-N Cn1ccnc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2CC1 chembl_34 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GGNHIOGYKAPXIX-LLVKDONJSA-N CCCc1cccc(C2=N[C@@H](C(=O)NO)CO2)c1 chembl_34 6.0 [] [] [] gram-negative +OFYJUQFURQUOMX-OUWUFXFPSA-N C[C@@H]([C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)CN chembl_34 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LFAURCBFLXNCBB-JTAUPOEGSA-N CC(=O)Oc1ccc(C(=O)NC[C@H]2CN(c3ccc(C4CC[S+]([O-])CC4)c(F)c3)C(=O)O2)cc1 chembl_34 5.0 4.0 gram-positive +LGGYFDBCTJLTBK-FDNWOYBOSA-N O=C(CF)NC[C@H]1CN(c2ccc(C3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +BONPNTDDMHVIHD-OUKQBFOZSA-N CC(=O)c1nc(/C=C/c2ccccc2)c2ncn(Cc3ccccc3)c2n1 chembl_34 5.0 ['Imidazole alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +YWIMBYATENDVFE-UHFFFAOYSA-N [O-][S+](c1ccccc1)N(Cc1ccccc1)Sc1ccccc1 chembl_34 4.0 fungi +TYKKTLGDDYOUFS-KCDLJULFSA-M C[C@]1(/C=C\Cl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +FLJHRLKNTNHFFK-OROVUUJTSA-M C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +ZSXFSOAHDGQXOT-UKFDWBBOSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)[C@@H]2NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QYQDKDWGWDOFFU-IUODEOHRSA-N CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 chembl_34 5.0 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YKBBWCKOTIPUEB-UHFFFAOYSA-N O=C(Nc1nc2cc(Cl)ccc2[nH]1)c1cc(Br)cc(Br)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HTPBTWVCYMRZHF-UHFFFAOYSA-N CCCCCCCCCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JGHXQHPLJYLBHK-HLGRJFAPSA-N CC(C)(C)OC(=O)C[C@@]1(C)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O chembl_34 6.0 4.5 [] [] ['Amino acids and Peptides'] gram-positive +QTVZWCRXBNVZPT-DPLZREQWSA-M Nc1nc(/C(=N/OCCSc2nnc(-c3ccccn3)o2)C(=O)[N-][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CCO)cc4)CS[C@H]23)cs1.[Na+] chembl_34 6.0 4.0 gram-positive +RFLGEEFDMCXVAL-IKAWMALJSA-N CC(=O)c1ccc(/C=C/C(=O)NC[C@H]2CN(c3ccc(C4CC[S+]([O-])CC4)c(F)c3)C(=O)O2)cc1 chembl_34 6.0 4.5 gram-positive +CUWBCCIAROCSQI-UHFFFAOYSA-N Clc1nc(-c2ccccc2)c2ncn(Cc3ccccc3)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KBTRLNROQFPPAT-UHFFFAOYSA-N CC(c1ccccc1)N1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +XAJYVLDEHLCORD-VWPGSKSCSA-N C/C(=C\C(=O)c1ccccc1)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 6.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +UHURXLBOBIPACL-RFAGPKTGSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Br)cc3)C(=O)O[C@]12C chembl_34 3.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VGNZBBDFUAPGMA-RFAGPKTGSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)cc3)C(=O)O[C@]12C chembl_34 3.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HGHREOPVBPMFIB-DPLMZTOJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)C(=O)O[C@]12C chembl_34 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KXYGTWJUSJSIBE-CVSICMKHSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C(C)C)C(=O)O[C@]12C chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RFMXOHVDVRAJLH-UHFFFAOYSA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(CC2=C(O1)C(=O)c1c(O)c(N)cc(O)c1C2=O)CC3O chembl_34 8.0 7.0 4.0 [] [] [] gram-positive +VYOFZLWTUFCLHP-VJTNNGHGSA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)[N-][C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccccc4)CS[C@H]23)cs1.[Na+] chembl_34 6.0 6.0 gram-positive +IFXOAAYWRQJVSP-UHFFFAOYSA-N CCCc1cc(C2=NC(C(=O)NO)CO2)cc(O)c1OC chembl_34 6.0 [] [] [] gram-negative +XTMXPIHKSZCWDB-ZTJJKMQJSA-N COc1ccc(/C=C/C(=O)NC[C@H]2CN(c3ccc(N4CC[S+]([O-])CC4)c(F)c3)C(=O)O2)cc1 chembl_34 5.5 gram-positive +KCEDBAKTNVHBRV-VIRPOZCZSA-N O=C(/C=C/c1ccc(O)cc1)NC[C@H]1CN(c2ccc(C3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +JPPIDUVFCNXGLK-AUODIXTDSA-N C[C@H]([C@@H]1O[C@H]1CC1CO[C@@H](Cc2ccoc2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 4.0 [] [] ['Polyketides'] gram-negative +MMLNSDHFMYYFIF-ZXICEDJXSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3cccs3)C(=O)O[C@]12C chembl_34 3.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VJWAUAJMXMVZCO-IOMRSDAMSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C\c3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KQILIHQGXGLHFY-UHFFFAOYSA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(CC2=C(O1)C(=O)c1c(O)c(NCCNC(=O)OC(C)(C)C)cc(O)c1C2=O)CC3O chembl_34 7.0 6.0 [] [] [] gram-positive +PIOAVCMVBRSEKY-DHZHZOJOSA-N CCCCC#C/C=C/CN(C)Cc1cccc2ccccc12 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +ABTIIXYUQVIQQP-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1O chembl_34 6.0 gram-positive +SZODTOZYPAQNFG-UHFFFAOYSA-N CCCCCCc1ccc(O)c(C(=O)NCc2ccc([N+](=O)[O-])cc2)c1 chembl_34 7.0 gram-positive +YILRWFWQQYZZBA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 chembl_34 7.0 [] [] [] gram-positive +BFRVSNUQHRPQSA-JEHHVLJISA-M CC[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H]([N-]C(=O)/C(=N\OCCSc4nnc(-c5cc(O)c(O)cn5)o4)c4csc(N)n4)[C@H]3SC2)cc1.[Na+] chembl_34 6.0 6.0 gram-positive +KOZGEXOUZIPKIU-UHFFFAOYSA-N CCCc1cc(C2=NC(C(=O)NO)CO2)cc(OCc2ccccc2)c1OC chembl_34 5.0 [] [] [] gram-negative +RIZBLRQBNYBJOU-ZDUSSCGKSA-N COCC(=O)NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 5.0 4.5 gram-positive +BLRRBOJBRJAHJK-INIZCTEOSA-N O=C(NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)c1cc(Cl)ccc1Cl chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +XMHCMIIVUIQFEF-NAASZUNDSA-N O=C(/C=C/c1cccnc1)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MAPVCFAVMJQEBR-UHFFFAOYSA-N CCCCCN1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +FMBJPJZCVUMDRP-UHFFFAOYSA-N C#CCN1Sc2ccccc2[S+]1[O-] chembl_34 6.0 [] [] [] fungi +PAGJYUKMTFEAPK-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1C1CC1 chembl_34 6.0 fungi +WXCAVYPVBXYTTO-UCMHIHBJSA-M C[C@]1(/C=C/c2nnco2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +YEPRDHNCJFSDDD-HLJCOIPGSA-N C/C(=C/Sc1ccccc1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.5 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +BTNJPUBMFYVTEW-BUTNRRCISA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccccc3)C(=O)O[C@]12C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OXNSICNPQFNYGX-HABBCIAZSA-N CCOCCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]12 chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QTLQVMGAXZJADU-ZRWMMNBYSA-N CCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)O4 chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +PUNGWIPHFZGOGC-UHFFFAOYSA-N CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YCAZTWDLYYFZNF-DBQWNMKUSA-N COc1ccc(OC(=O)C[C@@]2(C)[C@H](C(=O)O)N3C(=O)CC3S2(=O)=O)cc1 chembl_34 4.5 4.5 [] [] ['Amino acids and Peptides'] gram-positive +XQUGKGPFYJBEEK-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C1CC1)P(=O)(O)O chembl_34, spark 4.0 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RYKCHNMXXYXWBE-UHFFFAOYSA-N CC(N)C(=O)NC(C)(C)P(=O)(O)O chembl_34, spark 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UTIXHIKEXQMUOJ-UHFFFAOYSA-N Cc1cc(NC(=O)c2cc(I)cc(I)c2O)c(Cl)cc1C(C#N)c1ccc(Cl)cc1 chembl_34 6.0 gram-positive +UKTWZHACOPVJEK-JEHHVLJISA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CC(=O)[O-])cc4)CS[C@H]23)cs1.[Na+] chembl_34 5.0 6.0 gram-negative +MSUFHODBCYAARW-IFZRMHHFSA-N CCOCC(=O)c1c(O)oc2c(C)c(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)ccc2c1=O chembl_34 7.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +YVQCXXUFXZFBFU-BKIPLYLXSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(/C(C)=N/OCCN4CCOCC4)c(=O)oc3c2C)OC1(C)C chembl_34 6.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OZWKFBBTYOWNBJ-FXOSFQERSA-N CO/N=C/c1ccc(/C=C/C(=O)NC[C@H]2CN(c3ccc(N4CC[S+]([O-])CC4)c(F)c3)C(=O)O2)cc1 chembl_34 6.0 5.0 gram-positive +QXZKCIQBHRXCRE-AWEZNQCLSA-N O=C(NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C1CC1 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QPBVEQITQKMSDU-ZDUSSCGKSA-N O=C(CF)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MXGCFDVNRRWXED-ORTLZNSKSA-N C[C@]1(/C=C/c2cncs2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +GVHRBOUPIQHONH-BYELCHMPSA-N COC(=O)CCCCCCCCCC(=O)/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 6.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +CMHGKCGBIBJFGN-QOAWLJFMSA-N CCCCS/C=C(/C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +RYIJBFOQTFQHQQ-WDDJVDMKSA-N CNC1C(O)C(OC2C(O)C(OC3OC([C@@H](C)N)CCC3N)C(N)CC2(N)CO)OCC1(C)O chembl_34 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +NYKQZUKHDOTTAZ-UHFFFAOYSA-N CCCCC#CC#CCN(C)Cc1cccc2ccccc12 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +DYDKISNOBDIEAT-UHFFFAOYSA-N CCCCCCc1ccc(O)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NLSLELYAVUCIKJ-UHFFFAOYSA-N CC(C)CC(NC(=O)C(C)N)P(=O)(O)O chembl_34, spark 4.0 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +AFXJWUFRYYKEPK-MSAQKANOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccccc4)c3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NGXSGSUNCIUEQI-HVDUVBHKSA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4ccccn4)CS[C@H]23)cs1.[Na+] chembl_34 5.0 6.5 gram-negative +QVJQHCYEYYVEMX-UHFFFAOYSA-N COc1cc(CN2Sc3ccccc3[S+]2[O-])cc(OC)c1OC chembl_34 5.0 fungi +SLYSZDSZNJKWFS-OCCSQVGLSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCO)C[C@H]12 chembl_34 6.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NLLZQZZCWMQORB-ZHRRYZQLSA-N CCCCOC/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +MQAUSJXEFGJXLU-ZYWLTLGLSA-N COC(=O)CCCCCCCCOC/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +ATBRVEMURHSZHP-CFHZJCBUSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCc3ccccc3)C(=O)O[C@]12C chembl_34 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZDSLSQQRBACBJJ-RFAGPKTGSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(N)cc3)C(=O)O[C@]12C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BNLDSHRCFJNLQS-ZGMODJPSSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3cccc(C(F)(F)F)c3)C(=O)O[C@]12C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QDGSUWPWTCTCTP-ZBEQBWKJSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3ccc(Cl)cc3)C(=O)O[C@]12C chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XGQRSXHKRMIYNI-HRCSPUOPSA-N CCCC/C=C/C=C/CN(C)Cc1cccc2ccccc12 chembl_34 7.0 [] [] [] fungi +GYTYULUUCWQAID-UHFFFAOYSA-N CC(C)CC(N)C(=O)N1CCCC1P(=O)(O)O chembl_34, spark 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BQFOGCNNPPUZKC-LEYJFHPSSA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cnns4)CS[C@H]23)cs1.[Na+] chembl_34 6.0 6.5 gram-negative +ZLCVRMPPXGFFQR-BSJLAZOVSA-N C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC[C@H]1CC(O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +AWYLIVLFIIZDMV-INIZCTEOSA-N CC(C)CCC(=O)NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 4.0 gram-positive +GSIKORCYGHASIC-MBIQTGHCSA-N NCCC(O)C(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JGXDQRKLHJURIO-UHFFFAOYSA-N c1ccc(CN2Sc3ccccc3S2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UDSCSUFFANGZPT-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1Cc1c(F)cccc1F chembl_34 6.0 fungi +YKPOMUQXXJGASD-KLWDQSBFSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)OC chembl_34 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MQOROUCIMXYORA-UHFFFAOYSA-N CNc1cc(O)c2c(c1O)C(=O)C1=C(CC3(CC(O)c4cc5cc(C(=O)OC)oc(=O)c5c(O)c4O3)O1)C2=O chembl_34 8.0 7.0 6.0 [] [] [] gram-positive +BGQUJAMAAQFPHQ-UHFFFAOYSA-N O=C(Nc1nc2c(Cl)cccc2s1)c1cc(Br)cc(Br)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NRHSVGUISOJNNH-UHFFFAOYSA-N CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2nc3ccccc3s2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YUXDCZHNHPFZBQ-UHFFFAOYSA-N CCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RYLAMVNRSDXZJO-UFCDOCQKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3nnnc3-c3ccccc3)C(=O)O[C@]12C chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XBUWJOUUTIKZCR-RTXFEEFZSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nncs3)CC[C@H]12)c1ccccc1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AQOBBOADYGUWDP-KRWDZBQOSA-N O=C(NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1)c1ccccc1 chembl_34 4.5 gram-positive +HACHUHZOLNOMMJ-UHFFFAOYSA-N Cc1ccc(Nc2cc(Cl)nc(N)n2)cc1I chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ACFUEQLNPKFVMY-UHFFFAOYSA-N Cc1ccc(Nc2cc(Cl)nc(N)n2)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GWJADXSDZGMIBR-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1c1ccc(F)c(F)c1 chembl_34 5.0 fungi +CHLNGHNJFWAWRU-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1c1ccc2c(c1)OCO2 chembl_34 5.0 fungi +ZPUJJHULUHZXNR-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1CCc1ccncc1 chembl_34 4.0 fungi +ZGWKVQBRWMOTAV-CFHZJCBUSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3ccccc3)C(=O)O[C@]12C chembl_34 3.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PDVZKJKQZQUYFS-UHFFFAOYSA-N CCCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YKODSNZBGLZYDV-RTXFEEFZSA-N CSC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2CC1 chembl_34 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GPBTUIDDDIUSNG-NXHRZFHOSA-N C[n+]1ccc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)cc1 chembl_34 6.0 gram-positive +VXOZBXOAXZUTKG-BNOWGMLFSA-N Cc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)s1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IZIOOWJTKVVYCW-UHFFFAOYSA-N CCCCCCCCCN1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +UWYVCVJKIKJYBZ-UHFFFAOYSA-N CC[Si](CC)(CC)OCCN1Sc2ccccc2[S+]1[O-] chembl_34 5.0 fungi +FNLZYKUJCRAPQF-KCIVQYOLSA-N CCCCS(=O)(=O)/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +IVOJPPYSNZEEHJ-UHFFFAOYSA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(CC2=C(O1)C(=O)c1c(O)c(NCc4ccccc4)cc(O)c1C2=O)CC3O chembl_34 6.0 6.0 [] ['Naphthalenes'] ['Polyketides'] gram-positive +VOECEHFYWSESOB-UHFFFAOYSA-N Cc1cc(C)nc(NC(=O)c2cc(Br)cc(Br)c2O)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BHAYDBSYOBONRV-UHFFFAOYSA-N CC(N)C(=O)NC(C)P(=O)(O)O chembl_34, spark 4.75 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FWCYGLJYKSOSEN-VJTNNGHGSA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccc(C(=O)[O-])cc4)CS[C@H]23)cs1.[Na+] chembl_34 5.0 6.0 gram-negative +XCAATHBNAZOPCN-OSMGBBKRSA-M Nc1nc(/C(=N/OCc2cc(O)c(O)cn2)C(=O)[N-][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CCO)cc4)CS[C@H]23)cs1.[Na+] chembl_34 6.0 5.0 gram-positive +GXLRBABFKDNVRQ-OIISXLGYSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccncc3)CC[C@H]12)c1ccccc1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PQWGMKYYUNBFQB-YCACZVPRSA-N CCOC(=O)/C(=N\OC)c1c(O)oc2c(C)c(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)ccc2c1=O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +DGIZHURQMDCBFH-BMFZPTHFSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nnc(SCC4CC4)s3)CC[C@H]12)c1ccccc1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DGGKRIGJIQRXQD-LLVKDONJSA-N CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1OC chembl_34 6.0 [] [] [] gram-negative +ASAQMUHNTAPZKN-UHFFFAOYSA-N CCCCCCCN1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +SKKLOUVUUNMCJE-FQSMHNGLSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +IIDAUMFWDDMNJW-DFBHFNKVSA-N CSC(CCCCCCCCCC(=O)/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O)(SC)SC chembl_34 6.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +CSSPRVUSIKJSLW-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FYMGDMLVJQNKMW-XSYZTJGJSA-N CC(C)C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +WEKIIVJJVRKHPC-UHFFFAOYSA-N Cc1ccc(C)c2c1SN(Cc1ccccc1)[S+]2[O-] chembl_34 6.0 fungi +JISMAMQZHUQTJZ-RCRIAUEHSA-N C[C@]1(/C=C/C(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LKCWBDHBTVXHDL-RMDFUYIESA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O chembl_34, spark 5.0 5.5 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +KBYQYNQHXKXCCL-TUYVVWEUSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)NCCCOc1ccc2ccccc2c1 chembl_34 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PIOAVCMVBRSEKY-FLIBITNWSA-N CCCCC#C/C=C\CN(C)Cc1cccc2ccccc12 chembl_34 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +VQSNGGPWFMAUJM-UHFFFAOYSA-N CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IOCNHBJETDJDPE-HONMWMINSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3cnns3)CC[C@H]12)c1ccccc1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FAFISBVRYVXYGH-GOWPQRPGSA-N C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +KEOWSCLDPUSSCR-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1CCCc1ccccc1 chembl_34 6.0 fungi +KXDGIZQRVPGGHH-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1CC1CCCCC1 chembl_34 6.0 fungi +JISMAMQZHUQTJZ-BJTZKDDDSA-N C[C@]1(/C=C\C(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FKYSKRMRCYUGID-UHFFFAOYSA-N [N-]=[N+]=NCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3N)C(N)CC2(N)CO)C(O)C(N)C1O chembl_34, spark 6.0 6.0 gram-positive +YEPRDHNCJFSDDD-MVAOUENCSA-N C/C(=C\Sc1ccccc1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.5 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +KVFGQOSCNQAKTA-UHFFFAOYSA-N Cc1nnc(NC(=O)c2cc(Br)cc(Br)c2O)s1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DYSHOHMNQRCAFM-UHFFFAOYSA-N CCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MLFDXOXPAUGQAE-UHFFFAOYSA-N CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BPOGEECQMYCWJL-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C)P(=O)(O)O chembl_34, spark 4.5 5.25 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ANIAARZHPZRLNM-UIWKITTESA-M CN(C)CC[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H]([N-]C(=O)/C(=N\OCCSc4nnc(-c5cc(O)c(O)cn5)o4)c4csc(N)n4)[C@H]3SC2)cc1.[Na+] chembl_34 5.0 6.0 gram-negative +RMBATSYFBCKJCH-UHFFFAOYSA-N Cc1ccc(Nc2cc(Cl)nc(N)n2)cc1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UUOSPTBOVPDMSB-UHFFFAOYSA-N C(#Cc1nc(-c2ccccc2)nc2c1ncn2Cc1ccccc1)c1ccccc1 chembl_34 5.0 acid-fast +YTDDQLNNZFIYQX-ZBFHGGJFSA-N CC(=O)OCCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2C1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SWFSSNNCQKGSSF-UHFFFAOYSA-N CC(=O)NCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3N)C(N)CC2(N)CO)C(O)C(N)C1O chembl_34, spark 6.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +BRGGUZRLJTYWEW-UHFFFAOYSA-N CCCCCCCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JDWQIDXTCXHFST-UHFFFAOYSA-N CCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CVSPOSAJRANRRF-UHFFFAOYSA-N Cc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GXAJIOBRIOZYLZ-XYPHTWIQSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccn3)CC[C@H]12)c1ccccc1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZEIOZSFTQHFSEK-INGGGZDUSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)NCCO)c(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MIUCOBNONGFDRG-GOWPQRPGSA-N C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +APLKUVOYWLOSDM-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PAAXDEJAQCUKRO-UHFFFAOYSA-N c1ccc(Cn2cnc3c(-c4cccs4)ncnc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HSSJKZDDRMNWEO-UHFFFAOYSA-N c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YKQIIIBMOQSGJD-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1C1CCCCCCC1 chembl_34 6.0 fungi +ASCPQMHZFUALIG-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1Cc1ccc(Cl)cc1Cl chembl_34 5.5 fungi +JUNOMONXAJGBCY-IDIDBGRKSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccccc3)C(=O)O[C@]12C chembl_34 3.0 1.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QVPHGZCNBZLRBB-JWGXSRRVSA-N CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Oc4ccccc4)cc3)C(=O)O[C@]12C chembl_34 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KZGJDBHGBHHEMC-UHFFFAOYSA-N CCCNc1cc(O)c2c(c1O)C(=O)C1=C(CC3(CC(O)c4cc5cc(C(=O)OC)oc(=O)c5c(O)c4O3)O1)C2=O chembl_34 7.5 7.0 4.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JZZHKNNNLSDLAI-UHFFFAOYSA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(CC2=C(O1)C(=O)c1c(O)c(NCC#N)cc(O)c1C2=O)CC3O chembl_34 7.0 7.0 4.0 gram-positive +STMZAZBCYDUTSD-UHFFFAOYSA-N O=C(Nc1nc2ccccc2s1)c1cc(Br)cc(Br)c1O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DKQMTUHJJPFJRL-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1)c1ccccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UOWIFEANNONTKY-UHFFFAOYSA-N CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 chembl_34 6.0 [] [] [] gram-positive +PIDPBFBUFKSBKW-JEHHVLJISA-M Nc1nc(/C(=N/OCCSc2nnc(-c3cc(O)c(O)cn3)o2)C(=O)[N-][C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4cc[n+](CCO)cc4)CS[C@H]23)cs1.[Na+] chembl_34 6.0 6.0 gram-positive +PXLIHBHOMKQEJN-SECBINFHSA-N COc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +GRQPZSOFWGUJBV-DGQODYDFSA-N C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +UDZKUOKGLOFZLL-UHFFFAOYSA-N CCCCCCCCN1Sc2ccccc2[S+]1[O-] chembl_34 7.0 fungi +WBSWEQRBHKTJFP-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1C12CC3CC(CC(C3)C1)C2 chembl_34 5.0 fungi +NYCPCNPQRUQREP-VOTSOKGWSA-N CCCC/C=C/C#CCN(C)Cc1cccc2ccccc12 chembl_34 7.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +YDYCHGYKELBHQV-WUKNDPDISA-N C(=C/c1nc(-c2ccccc2)nc2c1ncn2Cc1ccccc1)\c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YZEXLQLFAQCUHC-UHFFFAOYSA-N CC(C)(C)CCN1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +DWQZYPZKKCEIPM-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1c1ccccc1 chembl_34 5.0 fungi +KXUGDVZZMXNIRE-UHFFFAOYSA-N Cc1cc(C)nc(NC(=O)c2cc(Br)cc(Br)c2O)n1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +LHFJXVHGDFPEOY-UHFFFAOYSA-N CCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 chembl_34 7.0 gram-positive +KXBIFULZQOIGPO-DVYKOBGPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1 chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UXMZOIGLOZBKNV-UHFFFAOYSA-N CCCc1cc(C2=NC(C(=O)NO)CO2)ccc1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CIMZCTKMOKKSPA-LBPRGKRZSA-N O=C(NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1)c1csnn1 chembl_34 5.0 4.0 gram-positive +MIAZTGBIWHNJIT-FOZGUINQSA-N O=C(/C=C/c1ccc(F)cc1)NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 5.0 4.5 gram-positive +LJGBVBSOBQUUOM-AWEZNQCLSA-N O=C(NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1)C1CC1 chembl_34 5.0 4.5 gram-positive +DPEHBAVAXRKEGX-UHFFFAOYSA-N CCCN1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +YXPBGVWJRLIBJI-MMMCDXMYSA-M CON(C)C(=O)/C=C\[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] chembl_34 5.5 gram-negative +PJPVGMCBOQXIDS-UHFFFAOYSA-N NCC1OC(OC2C(N)CC(N)(CO)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O chembl_34, spark 7.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +CJKAHSOGVKAYJX-WGXWUUMXSA-N COC(=O)CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 6.5 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +SRORCUUEKQVCPW-UHFFFAOYSA-N CCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FMPFVZZCODSQJB-UHFFFAOYSA-N CCCCCCc1ccc(O)c(C(=O)NCc2cccc([N+](=O)[O-])c2)c1 chembl_34 6.0 gram-positive +BTPCSWCHTHCWFM-AFPVUDKHSA-N CONC(=O)c1c(O)oc2c(C)c(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(=O)c4ccc(C)[nH]4)[C@H]3O)ccc2c1=O chembl_34 6.5 [] [] ['Polyketides'] gram-positive +QNGRUDLOACFYPF-NSHDSACASA-N O=C1O[C@@H](CNC(=O)C(F)(F)F)CN1c1ccc(N2CCS(=O)(=O)CC2)c(F)c1 chembl_34 5.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IILPLZZWFYQLNO-LBPRGKRZSA-N O=C(NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)c1csnn1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZFDSHXFFDHRBRZ-FYARTNMISA-N O=C1O[C@@H](CNC(=O)C(F)(F)F)CN1c1ccc(C2CC[S+]([O-])CC2)c(F)c1 chembl_34 5.0 5.0 gram-positive +OTGABYULKDCDOO-LBPRGKRZSA-N NC(=O)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +WMBPWLZPWHTOLE-UHFFFAOYSA-N C=CCN1Sc2ccccc2[S+]1[O-] chembl_34 6.0 fungi +YIBFORBLZPSQID-UHFFFAOYSA-N [O-][S+]1c2ccccc2SN1CCc1ccccc1 chembl_34 6.0 fungi +WTCZLZPKZMIPMC-UHFFFAOYSA-N CN(C)c1ccc(CN2Sc3ccccc3[S+]2[O-])cc1 chembl_34 6.0 fungi +WLASPUHKIKVYQL-UHFFFAOYSA-N Cc1cccc2c1[S+]([O-])N(Cc1ccccc1)S2 chembl_34 6.0 fungi +YWKZTDGSYPHBOU-UHFFFAOYSA-N CCNc1cc(O)c2c(c1O)C(=O)C1=C(CC3(CC(O)c4cc5cc(C(=O)OC)oc(=O)c5c(O)c4O3)O1)C2=O chembl_34 7.0 7.0 6.0 ['Isocoumarins'] ['Coumarins'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +JALPBSLMIUPEPI-UHFFFAOYSA-N CCCCCCCCCC(=O)c1ccc(O)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NUVRXXIKUYEYFQ-UHFFFAOYSA-N CCCCc1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 chembl_34 6.0 [] [] [] gram-positive +MWMWWGVKCRBANP-LZQZEXGQSA-N N=C(N)SCc1ccccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2CC1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HIKURAROBRQBMK-BNOWGMLFSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nccs3)CC[C@H]12)c1ccccc1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ULEOALOFQPUEGG-PCEGQDSGSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(C(=O)CSC)c(=O)oc3c2C)OC1(C)C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BTVYFIMKUHNOBZ-AEZIOYLSSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +CZSNJGNHYRBIIZ-UHFFFAOYSA-N CN(C)CC1C(=O)c2ccccc2OC1c1ccccc1 chembl_34 4.5 4.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IMFDZSWAUZBPEB-UHFFFAOYSA-N NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C2NC2C1O chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +ODJWOGTYUVFFHC-UHFFFAOYSA-N CS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C#N chembl_34 5.0 4.0 gram-positive +YVIYTJOOHMRPLE-PQTSNVLCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCS(N)(=O)=O)C3)[C@H](C)[C@H]12 chembl_34 7.0 8.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XEHRTACTMMTIFI-VLNGCQGFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc4occc(=O)c4c3)[C@H](C)[C@H]12 chembl_34 6.5 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +FBAUFTZKDYXZSZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(C#N)c(N3CCNCC3)cc21 chembl_34 5.0 5.5 gram-negative +FYTQCODELWEUGB-HKFDCFJWSA-N COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@H](C)N)C(=O)O chembl_34 5.0 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LBQHWKXYCPTTPS-OCIBVNFRSA-N COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O chembl_34 5.5 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KTJVMZOMGLTFEK-AHYBDNRGSA-N COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O chembl_34 4.5 5.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MFRMKFLRHFSYSU-YGSYIFCWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc4ccccc4n3)[C@H](C)[C@H]12 chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HGIPPDRPPVRBMZ-VLNGCQGFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccc4c3CCC4=O)[C@H](C)[C@H]12 chembl_34 6.5 [] [] ['Polyketides'] gram-positive +YRDBIAHHXMCQKG-DLHFDEAPSA-N C[C@@H]1NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(Cc3ccccc3)cc2)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O.NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(Cc3ccccc3)cc2)NC1=O chembl_34 6.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IXXCRIZXWLRJHL-SOYGXLCZSA-N COc1ccc2cc(CO[C@H]3[C@H](O)[C@@H](CO)OC(O[C@H]4[C@H](O)[C@H](O)[C@@H](Oc5ccc(C[C@H]6NC(=O)[C@H]([C@@H](C)c7ccccc7)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]7CN=C(N)N7[C@H]7O[C@H](O)[C@@H](O)[C@H](O)[C@@H]7O)NC(=O)[C@H]([C@@H](O)[C@@H]7CN=C(N)N7)NC6=O)cc5)O[C@@H]4CO)[C@H]3O)ccc2c1 chembl_34 6.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SPACODZOAGHKJM-CBNAYHAVSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](OCc5ccc(OCc6ccccc6)cc5)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OCCZKHWCHQSLOY-VWLOTQADSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZYCHALGBMHRNST-ZOQTURJOSA-N CNCc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +OFDHTZQGKDLCHF-QZIQTJJHSA-N CN[C@H](CC(C)C)C(=O)NC1C(=O)NC(CC#N)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 gram-positive +VSCFBWTYTQPWCJ-ASYWWVSRSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 5.0 7.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IOGGFTWXFOZWBX-CVLWQUHASA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1 chembl_34 5.5 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +URJDZGOEGYNFHI-UHFFFAOYSA-N NCC1OC(OC2C(NC(=O)OCc3ccccc3)CC(N)C(O)C2O)C2NC2C1O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HYEUWXDPWMIUCY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(Br)c(N3CCNCC3)cc21.Cl chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +DVJOUYGRHKMECT-UHFFFAOYSA-N Cl.Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KWLTZVIRZDHQFH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PMGDNYZUMLYROW-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +QWZUEICJMSHADB-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +KDLLGHPXEJMXSU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccc4)CC3)cc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +LQQZEJWNPRELMP-UHFFFAOYSA-N CS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1S(C)(=O)=O chembl_34 5.0 5.0 gram-positive +PSTJTEPRHCFRNS-CIVJQTMHSA-N NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(N3CCCCC3)cc2)NC1=O chembl_34 4.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XCDIOWVOEBEDBL-IENPIDJESA-N C/N=C(/N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YZVDJDKWBYRTQQ-UHFFFAOYSA-N C=C1C(=O)c2ccccc2SC1c1ccccc1 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZVMYVBSNNDGZTB-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccc(N(C)C)cc1 chembl_34 4.0 4.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CUYOWBPVADVNIZ-UHFFFAOYSA-N Cl.O=C(O)c1cn(CCF)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +PGQQFRMCQPYPQT-UHFFFAOYSA-N COC(=O)c1c(CS(C)(=O)=O)nc2ccccc2[n+]1[O-] chembl_34 6.0 6.0 gram-positive +DLWGYWVYKHEBNZ-AZUAARDMSA-N CN1O[C@H](c2c(Cl)cccc2Cl)C[C@@]1(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RRMIDWJTGDVLSS-BSTSDWCZSA-N CNC(=O)CCNC(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 6.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZQEDXQFTLHDNCH-UYYXNEDZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCS(=O)(=O)NCCO)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AGAFKUHPMLHUBW-WQJWPGOFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)OC chembl_34 4.0 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IPAGIHGPRWUGPH-VLNGCQGFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc4c(c3)CCC4=O)[C@H](C)[C@H]12 chembl_34 6.0 [] [] [] gram-positive +HHIMOIUXVHRVNX-PTVMAYDLSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccc4c3C/C(=C\c3cccs3)C4=O)[C@H](C)[C@H]12 chembl_34 6.5 [] [] ['Polyketides'] gram-positive +QZUOXOWHWSRXKP-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KKSOGIRTGZPCJF-TYCUKKRXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](N)Cc4ccc(O)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SPADOPBPLWTITB-QQMVZNBCSA-N CN[C@H](CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +URVFBXDOJGAXFG-QNTQQXPVSA-N CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(C/C=C(\C)C[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +SMFKKZFKSHKUOJ-PPUHSXQSSA-N CC(=O)Oc1ccc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)C3SC2)cc1OC(C)=O chembl_34 7.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XJGLINHMWGHFLG-ULMAMTPUSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 7.0 gram-negative +ABSKRRKRUBWBHY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCNCC3)cc21.Cl chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +YGVCXBWWXBZIPZ-UHFFFAOYSA-N C=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +TVACQLQXAQEMKG-UHFFFAOYSA-N COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1OC chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +CNYROMOXLMPVQK-FCHUYYIVSA-N COc1ccc([C@@H]2C[C@@](Cn3ccnc3)(c3ccc(OC)cc3)N(C)O2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +UQPQGZFSLUJGFB-PEZGRIKUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCS(=O)(=O)N(C)CCO)C3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BMMGYZDUOCLJLV-OCYAPIOSSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](N)CC(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MVFIICWBKUPEBL-VOVXVDKUSA-N COC(=O)c1cc(/C=C/[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)on1 chembl_34 7.5 7.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WPTJKYQVXRQMIN-VUWPPUDQSA-N CC(C)C(=N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +HYUDDGBINZIXFP-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccc2ccccc2c1 chembl_34 4.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QXXRLLNWJLRDEY-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1(C)C chembl_34 4.5 [] ['Meroterpenoids'] ['Terpenoids'] fungi +IPAVXTZPPPQNBY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(C(C)=O)c(N3CCNCC3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NOTNGZPADHIHNX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)c(F)c21.Cl chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +JBHHRHPNDHTMOP-UHFFFAOYSA-N CC(=O)c1c(CS(=O)(=O)CCO)nc2ccccc2[n+]1[O-] chembl_34 5.0 5.5 gram-negative +UHZGDKWCOQSUIR-PEZGRIKUSA-N C=CCNS(=O)(=O)CCNC(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YVVWZNIXHVXFIF-PCHOHSICSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc4ccccc4c3)[C@H](C)[C@H]12 chembl_34 5.0 [] [] [] gram-positive +LJSKBLOVZFLWGV-FUKCHLGOSA-N NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2cccc(C3CCCC3)c2)NC1=O chembl_34 6.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JUMYAJWNMOZREJ-PPWIOGTHSA-N C=CCC(N)c1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DCOIHCWIMUWEGE-OUDMTXJXSA-N CCCCCOc1ccc(CN[C@@]2(C)C[C@@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](C[C@H]4C[C@](C)(N)[C@@H](O)[C@H](C)O4)[C@]4(C)NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(O)cc(O)cc5[C@@H](C(=O)O)NC4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@@H]2O)cc1 chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VYKZKBNUONGYPY-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1(c1ccccc1)c1cccs1 chembl_34 6.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HFICGTHCZWQRIR-UHFFFAOYSA-N C=C1C(=O)c2cc(C)ccc2OC1c1ccccc1 chembl_34 4.5 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WKMVJSLNHCBTFR-UHFFFAOYSA-N NCC1OC(OC2C(N)CC(N)C(O)C2O)C2NC2C1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +UKBUYIMXMHDRGC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZODONHUDVWOHJE-FBURQYHDSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](N)CC(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UKVZGFXDPPQOHU-BTTFCVJLSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc4ccc(O)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MKOKBHRAKWSWOC-PFBSIADCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CNCCO)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +IPUXFPBBCZJMTH-ULMAMTPUSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCNC(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 5.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HFRHQUOAMSCICO-QRACBLDMSA-N CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)C3SC2)c(=O)c2cc(O)c(O)cc21 chembl_34 5.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SUDGFMUAGAJMOA-UHFFFAOYSA-N NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C4NC34)C2O)C(N)C(O)C1O chembl_34 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +WKZAVCCKKJQNCJ-UHFFFAOYSA-N CCOC(=O)c1cn(CC)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +UMZGYBPUVQWTAD-JMZUJYTMSA-N COC(=O)[C@H]1NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)C(=O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VCOPTHOUUNAYKQ-WCNXUVHISA-N C[C@@H]1NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O.NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UWTVDOKLFZCPQY-ZJCWSXNPSA-N CC(N)c1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GVJXPQVHOXRUHU-NIZWMFIQSA-N CCC(N)c1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +JUTMCDBWBVJWOH-UZBSKJLBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4cc(CO)no4)C3)[C@H](C)[C@H]12 chembl_34 8.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides', 'Polyketides'] gram-positive +BFUDPJYARCDXIH-LQESXMAWSA-N CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)C[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +RPOHOIFJJRLQOR-JIXZGDAMSA-N CCn1cc(C(=O)NCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)C3SC2)c(=O)c2c(C#N)c(O)c(O)cc21 chembl_34 8.0 gram-negative +LIBZXNUNWMIBGJ-ZHXQFNLSSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cn(CC)c4cc(O)c(O)cc4c3=O)CSC12)c1csc(N)n1 chembl_34 6.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UYJAQWMNLJIXGD-ICYRTGCXSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Cl)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 5.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VTPBACXVFWATRI-UHFFFAOYSA-N COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C(N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)C(O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2OC2CC(N)(O)C(C)CO2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WXBBWTZFINHWTQ-DUUYBOGCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCC(=O)N4CCCC4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CCJYWAIMIDBLPP-VLNGCQGFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc4c(c3)OCCC4=O)[C@H](C)[C@H]12 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +KHJOBZCFTATQOW-ACVNAPNSSA-N Cc1nc2ccc(SCC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cc2s1 chembl_34 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JNMATQDIJCVUGN-HOJOPBEUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3cccc4ccccc34)[C@H](C)[C@H]12 chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-positive +DGLUUDQLLOAWJF-IDKYBWQHSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](OCc5ccc(OCc6ccccc6)cc5)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IOSXCIWUUDRRHE-NIZWMFIQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(C(N)CCO)cc4)C3)[C@H](C)[C@H]12 chembl_34 5.5 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +DFKDOZMCHOGOBR-QQBIHXAQSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@H](OC(C)=O)[C@@H](C)Cc1ccccc1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +WDGHTVHAMYUHHJ-UCFOEBCZSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCOC(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 5.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ONKQLQFAEYRQIT-MUTSBHHESA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCc3ccc(O)c(O)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RYVKLZYLBDISFB-FRWHCQPYSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc4cc(O)c(O)cc4c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BFGDJPQDLMOZQQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JRNYPPCJXJAXCV-YHYNACOESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)OC chembl_34 2.5 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XHFNXZCUYJYMAW-XHSVMWQWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3ccc4ccccc4c3)[C@H](C)[C@H]12 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +AZXYXKFXTWLUOM-VARHHJQJSA-N NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@H](C2C[C@@H](O)N=C(N)N2)NC(=O)/C(=C/Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O chembl_34 5.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ULNOOIRSJLZBKW-UUWRFUCWSA-N NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2cc(Cl)c(Cl)c(Cl)c2)NC1=O chembl_34 6.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CGKFGFHBDRFFJV-ZYICCZSJSA-N C=C[C@]1(C)C[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@]2(C)C(C)CC(=O)[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 4.0 4.0 ['Norpimarane and Norisopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NBAYHQZWSVELQH-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MOXSGRXMRBNHKV-CYRFLJBPSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XXSPGTROKBPRHI-WWHSCCBMSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@](C)(C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](C[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FXVUVPGHCZUFFZ-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccc(OC)cc1 chembl_34 5.0 4.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RLDMITGTXADXEG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCC3)cc21 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OSDRKMWARPAEMG-UHFFFAOYSA-N C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +DYSDOTLJLRZJFN-UHFFFAOYSA-N CCCS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C(C)=O chembl_34 5.0 4.0 gram-positive +GGGSEWNQCOUWBU-PCHOHSICSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc4ccccc4c3)[C@H](C)[C@H]12 chembl_34 5.0 [] [] [] gram-positive +HPOPDSHSACKCCS-ZLJKAAKFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN)c5ccccc45)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JUTMCDBWBVJWOH-UBLAAHRBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C\c4cc(CO)no4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides', 'Polyketides'] gram-positive +YSPQYZZRCWDCFH-NJDWVDBESA-N CC(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)C[C@@H](C)Cc1ccccc1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +XZHXVFAKTXCVJE-ZYDQUHQJSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c4cc(O)c(O)cc4n3)CSC12)c1csc(N)n1)C(=O)O chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SOLIPAVOGBHKPB-UHFFFAOYSA-N COC(=O)c1c(CS(=O)(=O)CCO)nc2ccccc2[n+]1[O-] chembl_34 6.0 5.5 gram-positive +VUOPFFVAZTUEGW-FPOFKNCQSA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O[C@H]3O[C@H](CO[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GUZQLWITBJXLOS-PQCBQTOFSA-N CNS(=O)(=O)CCNC(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 8.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XKSORTJQXYCLAZ-JQEJVKNGSA-N C[C@@H]1NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)C(CNC(=O)Nc2ccc(I)c(Cl)c2)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O.NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)C(CNC(=O)Nc2ccc(I)c(Cl)c2)NC1=O chembl_34 5.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DMOLXJPZOKHXIH-MJVHIPDISA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@@H](N)CC(N)=O)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +OYQWICYKFCGTRN-BFWBIUMQSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CPTPHADTTUNVBG-DDPOEGGLSA-N COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4OC)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(OC)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DGVFARJQZZGNCE-RYSMOFDKSA-N CC(=O)O[C@@H](C(C)CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C)Cc1ccccc1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +HSFZZXNJHZKFKH-QPPLUAEESA-N CC(C)CCCCCCC(=O)N[C@H]1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@]2(C)NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc4c5)[C@H](O)c4ccc(c(Cl)c4)O3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GBESJHCWKSWGHE-IENPIDJESA-N CN(CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O)C(=N)N chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +YXIGRYAWHMBJAO-YVAYDRSJSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCCC(=O)c3cc(O)c(O)c(Cl)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 5.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DUKQZJKEHYDVED-JSQUITBRSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 4.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZIMMLBVPCCJYJC-FFQDGKGKSA-N CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2SC1)C(=O)c1cc(O)c(O)c(C#N)c1 chembl_34 7.0 gram-negative +OXZPPLXRBFVIGA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)cc21 chembl_34 6.0 5.0 gram-positive +UXCLBQFPEOCAOB-UHFFFAOYSA-N CCS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C(=O)NC chembl_34 5.0 5.0 gram-positive +DLWGYWVYKHEBNZ-UYAOXDASSA-N CN1O[C@@H](c2c(Cl)cccc2Cl)C[C@@]1(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DYCNWTRSCXAMEE-JITKYKIASA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ISPOFYGTOAVUFB-HJFQIICXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@@H](N)CCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GIMCJHIDOZSTOQ-WUOKKKKSSA-N C=C(CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 5.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FAYIUVBPDRALHZ-VWAMCNSTSA-N CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2SC1 chembl_34 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OIOFPHGTOUDKAJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(=O)C3)cc21 chembl_34 6.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QDSQNYGHLSVXGX-UHFFFAOYSA-N CS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C(N)=O chembl_34 6.0 6.0 gram-positive +ADMHQVNQRIGPDJ-IZZNHLLZSA-N Fc1ccc([C@]2(Cn3ccnc3)C[C@@H](c3ccccc3)ON2Cc2ccccc2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +VYWYTDURURIUQI-OWDFPOFWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCS(=O)(=O)N4CCOCC4)C3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +YTWWZEVKGBOHED-YLGOIMDESA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccc4ccccc4c3)[C@H](C)[C@H]12 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +OPUKDGFKVNAVTP-FGSUVXJVSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WXTLHARMIULLGQ-PFBSIADCSA-N CCNCc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WTSRLZNYMJARER-RIDWPCDCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(C(N)C(N)=O)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JHIKFOISFAQTJQ-POFQEPMASA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZMWBCGMRXBPXEU-JAMMHHFISA-N CN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(NC(N)=O)NC1=O chembl_34 5.0 ['Dipeptides', 'Simple amide alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MJLVVMPXEXLYBT-REJHOYJGSA-N Nc1nc(/C(=N/OC(C(=O)O)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CNC(=O)c4cc(O)c(O)c(Br)c4)CSC23)cs1 chembl_34 5.0 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PFDFISDQMCMTAD-SMMXGFFBSA-N COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)C(C)(C)N)C(=O)O chembl_34 5.5 4.5 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JRYYPGRGZBRRME-UGZBIMKRSA-N COC(=O)/C=C/C(=O)NC[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C chembl_34 4.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ATHQCOUEZPBNLP-NJQOJQAESA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FMWVTBDMPSAOBQ-ZOQTURJOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CCN)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +JAWFDJISKQAKMD-NDKQOTDYSA-N CNCc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)s1 chembl_34 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KXNTYBMRCPHALY-XOQNCPPQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4cc(Cl)no4)C3)[C@H](C)[C@H]12 chembl_34 8.0 8.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FPLQAJNYSXWGBC-YQALGTCVSA-N Nc1nc(/C(=N/OC2(C(=O)O)CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CNC(=O)c4cc(O)c(O)c(Br)c4)CSC23)cs1 chembl_34 4.5 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +TVTJNEYVCDQPPT-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccc(Cl)cc1Cl chembl_34 5.5 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RBPKHWYEDPSHEL-NLZVARJISA-N NCC1OC(OC2C(NC(=O)OCc3ccccc3)CC(N)C(O)C2OC2O[C@H](CO)[C@@H](O)[C@H]2O)C2NC2C1O chembl_34 5.0 [] [] ['Carbohydrates'] gram-negative +WNNSMMJBBOPPOT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UXZAUKKRNYGBEI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(C)CC3)cc21 chembl_34 6.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GXXHTTLQSBUPQA-VQTJNVASSA-N CN1O[C@H](c2ccccc2)C[C@@]1(Cn1ccnc1)c1ccc(F)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +PVSGWGTXWGYMKX-LEWJYISDSA-N Cc1ccc([C@@H]2C[C@@](Cn3ccnc3)(c3ccc(Cl)cc3)N(C)O2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +STQUCBCXRAVUTO-COWZEHKDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCC(=O)O)C3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HHJKUTDMHZLHMZ-KIZHVIDQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 2.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PNDZMEGXKJBCAP-ZKINDDDQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccc4c3CCCC4=O)[C@H](C)[C@H]12 chembl_34 6.5 [] [] ['Polyketides'] gram-positive +UILQBXBIZWSJOW-XHNLCNCJSA-N COc1ccc2cc(CO[C@@H]3[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](Oc5ccc(C[C@H]6NC(=O)[C@H]([C@@H](C)c7ccccc7)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]7CN=C(N)N7[C@H]7O[C@H](O)[C@@H](O)[C@H](O)[C@@H]7O)NC(=O)[C@H]([C@@H](O)[C@@H]7CN=C(N)N7)NC6=O)cc5)O[C@@H]4CO)O[C@H](CO)[C@@H](O)[C@@H]3O)ccc2c1 chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NNKBTFMNLGQAEN-YZHILIJXSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4OCc4ccc(OCc5ccccc5)cc4)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +RTVPKUKFQHKIRB-FQEVSTJZSA-N COc1ccc(N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UBMDWBZPNQTXSC-KTYKZLROSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)Cc4ccc(O)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YUWIBMJORXNIQK-NDKQOTDYSA-N CNCc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)o1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +UWWVZAIDEOQZLZ-HIGJVBDZSA-N CCCCC1CCC(CN[C@@]2(C)C[C@@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](C[C@H]4C[C@](C)(N)[C@@H](O)[C@H](C)O4)[C@]4(C)NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(O)cc(O)cc5[C@@H](C(=O)O)NC4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@@H]2O)CC1 chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BSOIGTWMOLIFJB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(C)c(N3CCNCC3)cc21.Cl chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +JJIHMZMZZJCBPX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC3)cc21 chembl_34, spark 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HJYAHPUOQVTGHV-DXMIZCBPSA-N COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)CCSC)C(=O)O chembl_34 5.0 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +BBNVZZVNBCNJEY-VQTJNVASSA-N CN1O[C@H](c2ccccc2)C[C@@]1(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OAHZCLZJOIXHJB-VLNGCQGFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc4c(c3)CC(=O)N4C)[C@H](C)[C@H]12 chembl_34 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PUTFOTFAIAOYMJ-YBDLWFEBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CNCC(N)=O)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +QLXYLIUKJHHXQH-VPWPSGNNSA-N CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +KDZKXRKBUQDZEV-NTVXJHGOSA-N CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(C)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +VPWWHUSVOBYWMB-VUWPPUDQSA-N CC(C)/N=C(/N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JJOKHUIBGSCYBY-BSIIJNMFSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNS(=O)(=O)c3ccc(O)c(O)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WWHVDNPEMCMODN-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccc(C)cc1 chembl_34 4.5 4.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LZVJLQREDVKWAU-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccc(C#N)cc1 chembl_34 4.5 4.0 gram-positive +BKXBAGWQUNOHDF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)C)cc21 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PTXLBWVRVRFUQX-UHFFFAOYSA-N COc1cc(Cc2c(N)nc(N)nc2-c2ccccc2)cc(OC)c1OC chembl_34 4.5 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +KQMMELKFURFKHE-RKWMXMRGSA-N CCC[C@H](NC(=O)[C@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 4.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KNAWZCVEJBHREV-VQTJNVASSA-N CN1O[C@H](c2ccccc2Cl)C[C@@]1(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WUKUOTWHJDYYPS-ILDVOIEWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](OC)[C@]1(C)O chembl_34 2.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FSFMDTUGJXYOQY-PCHOHSICSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc4ccccc4c3)[C@H](C)[C@H]12 chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-positive +PUTAXGRISJTLNQ-LMCLETFFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(C#N)c4ccccc34)[C@H](C)[C@H]12 chembl_34 6.0 gram-positive +BTFIBSHLCCHHTG-AYZUBHCVSA-N CC(C)CC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CN=C(N)N5[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5CN=C(N)N5)NC4=O)cc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HISIVOLAMTXLCH-MMJFBBHZSA-N COc1ccc2cc(CO[C@H]3[C@H](O)[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](Oc5ccc(C[C@H]6NC(=O)[C@H]([C@@H](C)c7ccccc7)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]7CN=C(N)N7[C@H]7O[C@H](O)[C@@H](O)[C@H](O)[C@@H]7O)NC(=O)[C@H]([C@@H](O)[C@@H]7CN=C(N)N7)NC6=O)cc5)O[C@@H]4CO)O[C@@H]3CO)ccc2c1 chembl_34 6.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GWHSIHSDCPJWQU-OPBYRNSLSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](N)Cc4ccc(O)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KRKJCUHSZHPDEC-JSTLVUAASA-N CC(C)NCc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 chembl_34 6.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OPFFSLQHSCNUPP-ZDHIXIAESA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@H](O)[C@@H](C)Cc1ccccc1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +SGNTUYRGAVOMSA-RGURZIINSA-N CC/N=C(/N)NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KLYMJTRPLLECHE-NSECCGFESA-N CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc(O)c(O)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GPZSMCFSXYVSAL-UHFFFAOYSA-N C=C1COc2ccccc2C1=O chembl_34 4.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZCSWOYDEEZMOMR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(C)cc21 chembl_34, spark 5.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UWIUJZVZFMWKIX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21 chembl_34 5.0 5.5 gram-negative +RYGXBRDMAQZVLA-BSTSDWCZSA-N COC(=O)CCNC(=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BIDXILVSYFRMKE-GVFMQSDLSA-N C[C@@H]1NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/Nc2ccc(C3CCCCC3)cc2)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O.NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/Nc2ccc(C3CCCCC3)cc2)NC1=O chembl_34 5.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VQUCZXFKZZZTDO-WKGSOTRXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@](C)(C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](C[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LUXMVYRTRBXDGL-HBRRFCRHSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cnc4cc(O)c(O)cc4n3)CSC12)c1csc(N)n1)C(=O)O chembl_34 7.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZMKSHLFZGOROAV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +PNHUTVUTRUQMIL-RFMZUJRPSA-N COC(=O)C1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](C(=O)O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SXQXSZYJPPWEPP-HOJOPBEUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc4ccccc4c3)[C@H](C)[C@H]12 chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-positive +MVFIICWBKUPEBL-VZFQYJDLSA-N COC(=O)c1cc(/C=C\[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)on1 chembl_34 7.5 7.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +SDTPLMTUYUYFMB-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1(c1ccccc1)c1ccccc1 chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LRCAZNCDWOTPIB-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1cccc(Cl)c1 chembl_34 5.0 4.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QDIAKWPPWWJJPB-UHFFFAOYSA-N C=C1C(=O)c2cc(Br)ccc2OC1c1ccccc1 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CXGRMFOQDFVIOG-UHFFFAOYSA-N C=C1C(=O)c2cc(Br)ccc2OC1c1ccc(Br)cc1 chembl_34 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MECQXLLOIWHERD-UHFFFAOYSA-N CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +HGDKQMPYILIRIP-UHFFFAOYSA-N CNC(=O)c1c(CS(C)(=O)=O)nc2ccccc2[n+]1[O-] chembl_34 5.0 6.0 gram-negative +PVSGWGTXWGYMKX-NHCUHLMSSA-N Cc1ccc([C@H]2C[C@@](Cn3ccnc3)(c3ccc(Cl)cc3)N(C)O2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KBEIDRYISWVVCP-YHOWJNEMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN)s4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XDYXURFZFKYLBA-KBSLJKGFSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@](C)(C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](C[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@](C)(Nc3ccc(-c4ccccc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CCWCNFXWIIKZSR-ZLUSQHPHSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCNC(=O)CNC(=O)c3cc(O)c(O)c(Br)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 5.0 7.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VVWOYRFKKIVWJQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MFHHIVDRXGMGTJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C)CC3)cc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +LPCBOASHZANLJB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCN)cc21 chembl_34 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QCDFBFJGMNKBDO-UHFFFAOYSA-N Oc1c(I)cc(Cl)c2cccnc12 chembl_34 5.0 5.5 5.0 [] [] ['Alkaloids'] fungi +GQEUJYPRCFTGEL-UHFFFAOYSA-N CC(=O)c1c(C[S+]([O-])CCO)nc2ccccc2[n+]1[O-] chembl_34 5.0 5.0 gram-positive +ZDSAILYUAITBJS-NAISLTENSA-N COC(=O)/C=C/C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UHKKKYZQFQKDRC-VWWYUBIBSA-N COC(=O)/C=C/C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +INNMLZNTPCRWQJ-XHSVMWQWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC(=O)c3ccc4ccccc4c3)[C@H](C)[C@H]12 chembl_34 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RWSDBRAYPQPTIC-OCYQJKLISA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COc3ccc4nc(C[n+]5ccccc5)sc4c3)[C@H](C)[C@H]12 chembl_34 6.5 gram-positive +HGEQEKWFMRZMKT-ONIHXMSRSA-N CC(C)CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CN=C(N)N5[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5CN=C(N)N5)NC4=O)cc3)O[C@@H]2CO)O[C@H](CO)[C@H]1O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FRPLKUGSZXAVQZ-PPWIOGTHSA-N CCSCC(N)c1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BDIGBDQOELRJOU-PBTZHYJZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4ccon4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KSJVPZQFMWFDHD-HNEYJRLXSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C\c4cnoc4)C3)[C@H](C)[C@H]12 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +QGBYFOLYEPZFML-QQYJELBJSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@H](OC(C)=O)[C@@H](C)Cc1ccccc1 chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +UCOFRMOOSAAXEK-JSBFSWODSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CSC12)c1csc(N)n1 chembl_34 5.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DHHGOQARSLWWER-UHFFFAOYSA-N C=C1C(=O)c2ccc(OC)cc2OC1c1ccc(Cl)cc1 chembl_34 4.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JZDQCTUGOHTFJX-UHFFFAOYSA-N Cl.O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +FIDDSNJKWVGIBL-UHFFFAOYSA-N CCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +CHYLVYHPDJTQOK-UHFFFAOYSA-N CCS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C(C)=O chembl_34 6.0 5.0 gram-positive +KQFPYSUDJUPBAU-QUQDIJSNSA-N COC(=O)[C@H]1NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H](NC(C)=O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SDVKJLYNAOLHBS-FQNVXPIYSA-N COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CRDRZDFWPWURJY-JXULPDFHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COc3ccc4cc(Cn5cc[n+](C)c5)ccc4c3)[C@H](C)[C@H]12 chembl_34 6.0 gram-positive +IRHJLVVTSXKRQJ-PQGXCOEISA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cnc4cc(O)c(O)cc4c3O)CSC12)c1csc(N)n1)C(=O)O chembl_34 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IAKXYQLMAQZTKD-UCWITBINSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CSC12)c1csc(N)n1)C(=O)O chembl_34 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MTDKEFUQODINDG-VRKYLICUSA-N CCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2SC1)C(=O)c1cc(O)c(O)c(Cl)c1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HDQCRRRATSBPDK-NTCAYCPXSA-N CN(C)/C=C1\C(=O)c2ccccc2OC1c1ccccc1 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SOKBTVXJIOZALX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(SC)c(N3CCNCC3)cc21 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +VQPGRVSVUDQKIL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCNC(C)=O)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NNBAAQACXFIWQJ-YRFDSLTASA-N COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)CN)C(=O)O chembl_34 5.0 4.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VBHBLBHKWKUQBK-YNHKMSNYSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](N)CC(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DCSCBPITNOUQRW-WCDYASGXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](N)CCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DMOLXJPZOKHXIH-BQLQCADKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc([C@H](N)CC(N)=O)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +AEQMIQCSQSSVKX-ZOQTURJOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(C5(N)CC5)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DFTIXNMTJMAJDC-PROMVCCYSA-N CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@@]2(C/C=C(\C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +DEVJUNPBMVIDMJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)c(Cl)c21.Cl chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +PFRYIGKUAJZTNJ-VOVXVDKUSA-N COc1cc(/C=C/[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)on1 chembl_34 7.5 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BGTFCAQCKWKTRL-YDEUACAXSA-N Cc1c(O)cc2cc1Oc1cc(ccc1O)[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H]2C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@@H](N)[C@@H](O)[C@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2ccc(cc2)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HLRHTGRTGIWXRE-RGURZIINSA-N C/C(N)=N/CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O chembl_34 6.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DRMWOCUEDFWWBQ-OJBSZFSHSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCNC(=O)Nc3ccc(O)c(O)c3)CSC12)c1csc(N)n1)C(=O)O chembl_34 4.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GHRVKTJOLCCNCJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)cc21 chembl_34, spark 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BMIRJNRBWKGXAD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(Br)c(N3CCN(C)CC3)cc21 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JYQVNODTMXFOHS-UHFFFAOYSA-N CC(=O)c1c(CS(C)(=O)=O)nc2ccccc2[n+]1[O-] chembl_34 6.0 5.5 gram-positive +OYQWICYKFCGTRN-XNTFEONFSA-N COC(=O)[C@H]1NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WACHTBNFVKFXQK-ZKINDDDQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc4cc(C(N)=O)ccc4c3)[C@H](C)[C@H]12 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +SXCYNFMKDINMBT-ZCZNDXHASA-N C=C[C@]1(C)C[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 9.0 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SVPKYBVAQFGWPW-GDIMGNMTSA-N COc1ccc2cc(COC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](Oc5ccc(C[C@H]6NC(=O)[C@H]([C@@H](C)c7ccccc7)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]7CN=C(N)N7[C@H]7O[C@H](O)[C@@H](O)[C@H](O)[C@@H]7O)NC(=O)[C@H]([C@@H](O)[C@@H]7CN=C(N)N7)NC6=O)cc5)O[C@@H]4CO)[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c1 chembl_34 6.0 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZCKZNQMNJCWQIL-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BYNCMDDATMXJLE-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccc(C(C)(C)C)cc1 chembl_34 5.0 4.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XJXCTJBDUJBJIP-UHFFFAOYSA-N NCC1OC(OC2C(NC(=O)OCc3ccccc3)CC(N)C(O)C2O)C(N)C(O)C1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +CORXXUNZFJDFHF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VPAYKVCGIALSKL-VFPASMGPSA-N CCC[C@H](N)C(=O)N[C@H](CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 5.5 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WMRULULWXGOKDR-CFUOYWMPSA-N COC(=O)/C=C/C(=O)NC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 4.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZXSPAFZIRPOCRZ-BKIAHZASSA-N COC(=O)/C=C/C(=O)NC[C@@H](N)C(=O)N[C@@H](CCSC)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LTERJADGAFVCHC-VLHVSRARSA-N C[C@@H]1NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/Nc2nc(-c3ccc(Br)cc3)cs2)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O.NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/Nc2nc(-c3ccc(Br)cc3)cs2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TUCJXXODLREOAD-SYNIFNILSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)CNC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OZOZBSBXGYFXFC-HGAMMABISA-N CCOC(=O)C(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2SC1)C(=O)c1cc(O)c(O)c(Br)c1 chembl_34 7.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WJLKIGRXPQUBMS-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1(c1ccccc1)c1ccncc1 chembl_34 6.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LDXNWKGUDPXPTQ-UHFFFAOYSA-N CC(=O)c1c(C[S+](C)[O-])nc2ccccc2[n+]1[O-] chembl_34 5.0 5.0 gram-positive +VKNXXYAESCEOIS-LOSXEJPUSA-N CCCC[C@H](N)C(=O)N[C@H](CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 5.5 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZLCZSNKZIIEUBS-VQTJNVASSA-N CN1O[C@H](c2ccccc2)C[C@@]1(Cn1ccnc1)c1ccccc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +GTOJJTZLGDDYPG-COWZEHKDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCC(N)=O)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PRQQEQJFQVHVKP-ZOMUANAPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCC(=O)N(C)C)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ADEYTRGCJSKBQY-ILDVOIEWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)OC chembl_34 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OSZRRSLLTNMJBN-UCRWNKKRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O chembl_34 3.0 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KXQJDXYSQVBRFV-YGSYIFCWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc4c(c3)CCC4)[C@H](C)[C@H]12 chembl_34 5.0 [] [] [] gram-positive +YQJGFEMAMZRZOE-JVCNFDDISA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@H](O)[C@@H](C)Cc1ccccc1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +VMUNPKKNFBFZGS-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1cccc2ccccc12 chembl_34 4.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ACGUYXCXAPNIKK-UHFFFAOYSA-N Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl chembl_34, coadd_03_01-02-2020 5.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +QKWMLWIDWFIZHY-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)CC1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +HBULVPCEMFKAOE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JQNRGBCRWDMIDS-VQTJNVASSA-N CN1O[C@H](c2ccc(Cl)cc2)C[C@@]1(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BVWWWQRIGQHVCP-FTKGDTMWSA-N CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CC/C(C)=C/[C@@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +MOLVQHHXMFNNFM-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccccc1 chembl_34 4.5 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NUMXZBOXAKQBNV-UHFFFAOYSA-N C=C1C(=O)c2ccccc2OC1c1ccc(Br)cc1 chembl_34 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VFZWFCNFKARVIJ-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +QYSHBEWHEZOXLL-XDAJEEAKSA-N COC(=O)[C@H]1NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)/C(=N/O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OYQWICYKFCGTRN-LCGYLSCKSA-N COC(=O)[C@H]1NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 4.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KMPVYVQXEYKIIW-OWDFPOFWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCS(=O)(=O)N4CCCC4)C3)[C@H](C)[C@H]12 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +ACMGLTCQZJOTJA-PLTQMLKJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3ccc4occ(CN(C)C)c(=O)c4c3)[C@H](C)[C@H]12 chembl_34 6.0 [] [] [] gram-positive +SDHNGYVBIHXFLK-JSNPOYOASA-N NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)C(CNc2ccc(Cl)c(Cl)c2)NC1=O.NCC[C@@H](O)[C@H](N)CC(=O)NC1CNC(=O)[C@H](C2C[C@@H](O)N=C(N)N2)NC(=O)C(CNc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O chembl_34 4.5 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VISJQDBUNONNMM-BFHJRRBMSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)NC(=O)CNC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H](N)CCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IJABAMNRJICIDY-ZOQTURJOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(C(C)(C)N)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KXSXEZJSKNLYMQ-UHFFFAOYSA-N CNC(=O)c1c(CS(=O)(=O)CCO)nc2ccccc2[n+]1[O-] chembl_34 5.0 5.0 gram-positive +BROOQUOFUQBYNQ-IEZIXPRFSA-N COC(=O)[C@H]1NC(=O)C2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)C2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GHFSCLVMNYRWQP-VFZNBBLXSA-N COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O chembl_34 4.5 5.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PKOFSQNBHXRVDF-HKFDCFJWSA-N COC(=O)/C=C/C(=O)NC[C@@H](N)C(=O)N[C@@H](C)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ATNVFVYQBBTMOX-UYYXNEDZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCS(=O)(=O)N(C)C)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HOZGJFHTINRARY-CEUYMHROSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)OC chembl_34 2.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DIOWRWUKBKLBOO-VTOXKVBNSA-N CC(C)CC(=O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](Oc3ccc(C[C@H]4NC(=O)[C@H]([C@@H](C)c5ccccc5)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]5CN=C(N)N5[C@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@@H]5O)NC(=O)[C@H]([C@@H](O)[C@@H]5CN=C(N)N5)NC4=O)cc3)O[C@@H]2CO)O[C@@H]1CO chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NNYTUCDLCDWIBG-STSJJTLRSA-N C[C@@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)[C@@H]2CN=C(N)N2[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)[C@H]([C@@H](O)[C@@H]2CN=C(N)N2)NC(=O)[C@@H](Cc2ccc(O[C@H]3O[C@H](CO)[C@@H](OC4O[C@H](COCc5ccc(OCc6ccccc6)cc5)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JIYAFGWSDOFZAD-NBLURSEKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4cccc(CN)c4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ODGWEYSGQYIGSD-MVJHTWGGSA-N C/C(N)=N/Cc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +IKMJXTSANXRMHG-NBLURSEKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN=C(N)N)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +CUISHMYHWJMGKN-NBLURSEKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CSC(=N)N)cc4)C3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KTBXNZJDHWGMAB-RZJMGZJCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@](C)(C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](C[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@](C)(NCc3ccc(Oc4ccccc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RHOOUFMHPBUPEK-NSBDLEMJSA-N C/N=C(/N)N(C)CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(N)=O)NC1=O.Cl.Cl chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +UWKREYDWLMOEEQ-UGZBIMKRSA-N COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)O chembl_34 5.5 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LLXUSGYLIWPVIJ-ZOMUANAPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NCCC(=O)NCCO)C3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PKGMJXBGSQZTSU-HAHDLAIYSA-N C[C@@H]1NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O.NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(N)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/Nc2ccc(Cl)c(Cl)c2)NC1=O chembl_34 5.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PWCZXQTWKSDUAQ-MSOUMXEQSA-N NCC[C@@H](O)[C@H](N)CC(=O)NC1CNC(=O)[C@@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(C3CCCC3)cc2Cl)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OWTBXVFHEMDVHO-CCGYTOTOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BHRRRTJGCJJOQR-HAQKKPGASA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc([N+](=O)[O-])cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 gram-positive +ZZJIMIJNDCHCIA-CCDYGZCGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BXCAOHIJTXVWHN-FYXRSSPKSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WGUJDBLMJBJUQU-VKRLOHBMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +MRGNEGGNPPQEDJ-CBXIPVCZSA-N C=C(C)COc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 6.0 [] [] ['Terpenoids'] gram-negative +CWPVHQHKOQQDMU-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC(N)=O)s3)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +HILWIPYXICRQML-PEZGRIKUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4CCN(C)C)C3)[C@H](C)[C@H]12 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +TWFUXNAHCRCUBG-CAIRCFMVSA-N CCCCNC[C@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +IPLFEKPSVVKWQN-LWKFQWASSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +RSDAVSSWTOOEEW-UHFFFAOYSA-N CCOc1nc2c3c(nccc3c1Br)-c1ccccc1C2=O chembl_34 5.0 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +VGZLJTFRVNALKF-CYJVYXRTSA-N C=CC(C)C(=O)NCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WEJBWXGUKLZPRV-DRLPJFDPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCOCCCNC(=O)Cc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IIUILGQNIVXKHY-MUPNZYBKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCC2CCC(CNCc3ccc(Oc4ccccc4)cc3)CC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SFZHIQOBXLORCI-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GGIGPAJZRZPPLC-ZDGISEQISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SDSGJAIFUCCAOV-MSLSVLDMSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](c3ccc(C)s3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +VPMLFGSHFMRBSV-XDIIPCRVSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +FBVVMYZYZXYLIA-UHFFFAOYSA-N COc1cnc2c3c(nccc13)C(=O)c1ccccc1-2 chembl_34 5.0 6.0 6.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +VTDZITWZPLBMJR-UJQAXADFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCCNCc2cn(C)c3ccc(F)cc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QRPHLEPFYLNRDA-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LXHKXOVQLSDGHY-DTFJQZABSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PFRCEBLDEDNTIE-DPQTXAOLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BYLMWBBJUSOZDU-RWOOYSLQSA-N CCCO[C@H]1[C@H](O[C@H]2[C@@H](CCN3C(=O)c4ccccc4C3=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@@H]1N(C)C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DXKRGNXUIRKXNR-ZETCQYMHSA-N Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CC[C@@H]3C chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +MGXVWWDXJNWRDI-HQWDKXTLSA-M CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.COC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC3S2(=O)=O)c1C(=O)OC.[Na+] chembl_34 6.0 5.0 gram-positive +HBSWWTPDKSJRFV-KOKFPPFCSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@H](CCC[C@@H]3N(C)C(N)=O)[C@H]12.[Na+] chembl_34 6.0 gram-negative +INNKFGGCJAUIMK-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Cl)csc12.Cl chembl_34 7.0 fungi +GBBMZZZICSHZGE-YYTGFGRWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCOCCOCCCNc2ccc(Oc3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LNBVDYCBULJKNI-OHSHHRKGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCSc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +TXWYWMSUGYGUAU-MJABQTNJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +MYLNHSCLCOKXLD-PMXPDNOUSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +OAFMPDJDAPFZNY-WELYLUCYSA-N CSCCCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 6.0 [] [] [] gram-negative +IGPDTQSVKUAQGA-MAJVACBNSA-N CCOCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 5.0 [] [] [] gram-negative +RVPMCYKZKJKUBE-DSZBKXLOSA-N Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(/C=C\c4csnn4)CSC23)cs1 chembl_34, spark 7.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LBVMRJGUUBEJGW-KYWJJVSJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN3CCCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)C1(C)C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OBXWTOVHGHIBQJ-BTFQFPPVSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](N(O)C(=O)N(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 4.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +RMBSFTVMJPVXOE-ASIIUGTMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CN(CCO)CCO)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HAUQHSHQXAZERS-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(F)csc12.Cl chembl_34 7.0 fungi +FQVHOULQCKDUCY-OGHXVOSASA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@@H]2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +OYCPGVABDCYUQL-UHFFFAOYSA-N Cn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(-c2nc3cc(C(=O)NCCN4CCCCC4)ccc3[nH]2)n(C)c1 chembl_34, spark 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ITULDTCGYVRAGT-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1-c1nc2cc(C(=O)NCCN3CCOCC3)ccc2[nH]1 chembl_34, spark 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VOOWPKNFFJYJPM-NCEYUJBMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCCCCNCc2cccc(Oc3ccccc3)c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HSMBZZCOZKZWPO-NCEYUJBMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCCNCc2ccc(Oc3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IZWKAYZMSMUSJX-YMQVAQLYSA-N CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZNTZJMDKXWRNNU-OQONFEGLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOS(=O)c2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BDFHNZBIEOYALM-SHOOJRKOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cccc(N(C)C)c2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DXKRGNXUIRKXNR-SSDOTTSWSA-N Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CC[C@H]3C chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +IJLLVPLBGFZASJ-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CUVGJLAAOAUMDM-ZDUSSCGKSA-N CC(=O)CCc1nnc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)s1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KOXDPNLIZGGLSW-QLWIJMGASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 gram-positive +LBVMRJGUUBEJGW-GXRRXAEHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CN3CCCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)C1(C)C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UNIWGFOXWJSDBH-UHFFFAOYSA-N Cn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(-c2nc3cc(C(=O)NCCN4CCOCC4)ccc3[nH]2)n(C)c1 chembl_34, spark 7.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VKZMPPAEGBPPAF-GZSMYDBNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCCNCc2cc(Cl)cc(Cl)c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZVOOGERIHVAODX-LXKXJHEOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JCTPMWXDRQFIHK-DOAKIRQYSA-M CCNC(=O)N(C)[C@H]1CCC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@@H]21.[Na+] chembl_34 7.0 6.0 gram-positive +KMIPKYQIOVAHOP-QOGFSKATSA-N CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CSC12)c1csc(N)n1 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QMTISFBCVIRTTJ-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CF)s3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PWGONGVFODBQLG-CKUAILAFSA-N CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N(C)OC)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CCCC/C=C/1C chembl_34 4.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +LPUXUEZZRYZNHD-CWSLLCKASA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](N(O)C(=O)Oc3ccccc3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +LVBCDONIKFBSHA-PQCBQTOFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4CCO)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +NYRWZRIVFVWNTD-HZKFCQLFSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ZGIKSLPALAJLDZ-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(F)cc2F)cc1C(=O)Nc1cc(-c2nc3cc(C(=O)NCCN4CCOCC4)ccc3[nH]2)n(C)c1 chembl_34, spark 7.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZWOXSWZFCWWARU-WKLXBBMDSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCSc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +OHHWTQJQDTVQOM-SHNLVAHDSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 5.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HAOLCARBNYLYAL-LXKXJHEOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AWTNPBUQQXKWAY-PHINDBNSSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PLRNJBLOVJTHAM-DXEXUDIMSA-M CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.COC(=O)c1cnnn1C[C@@]1(C)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 7.0 5.0 gram-positive +IWTMSCZLIKFBRF-ZPVUTVICSA-N CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C\c3csnn3)CSC12)c1csc(N)n1 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GNVATQIPLIRPBT-NSHDSACASA-N CNCc1nnc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)s1 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DERMKSIDVYOWSU-ZOMUANAPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4CC(=O)N(C)C)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JWFFLEHIAYETLC-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1csc2ccc(Cl)cc12 chembl_34 6.0 fungi +JCCQGOALSUZGJJ-ZVPTXJDISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cccnc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +REYCTWCSJSJOIM-XHBHLBCYSA-N CCOC(C[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)OCC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QDAVFUSCCPXZTE-VMXQISHHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XCXVEDQZWPFTRN-WKLXBBMDSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VMADBLYEKPCIQK-GQKPNQSOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCNc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JUUVBPZDMRIZMA-FVOBSFDBSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YHQVBCVAWCXKRE-BKIGCNKESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JAGXNYQYVLSLIG-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CO)s3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PTQUUKRHACMCCG-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CN)s3)c(F)c2)C(=O)O1 chembl_34 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IJBGUWDFKJZOJR-PQYZFBOTSA-N COC(=O)NC1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@@H]5CC(OC(C)=O)C(OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C\2C)C3=O)CC1(C)[N+](=O)[O-] chembl_34 5.0 gram-positive +ASEVHDWLOHOIHQ-NYNRKVFHSA-N COC(=O)N(O)[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +MOJVNOZKYJJYJV-NEXZNNDISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CNC3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UFRSLQRIYFZSBQ-UHFFFAOYSA-N Cn1cc(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)Nc1cc(-c2nc3cc(C(=O)NCCN4CCOCC4)ccc3[nH]2)n(C)c1 chembl_34, spark 7.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MMVPMNDPZBUBHV-HYSUDPBPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCCNCc2ccc(Oc3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DSPVYMGQLVWTGX-ZDGISEQISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NBTDJIASRFJFEK-GQKPNQSOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +RGRGOQJEJFSOAI-ZPVUTVICSA-N Cc1snnc1/C=C\C1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)C2SC1 chembl_34, spark 6.5 6.75 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SXQHUSKJGYGPSM-QKALTDKISA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N(O)C(=O)N3CCOCC3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +MUBIXQYQIKBHTJ-YWZWWRGLSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](N(OC)C(=O)N(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +FSWBZOAXBIKJKY-QERKGRPOSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](N(O)C(=O)OC(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +IGUJDGURUYTILI-GYDRCONYSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](N(O)C(N)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 4.5 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +UENHAZWYSVNCJC-SEWWNSNKSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N(O)C(=O)OCC(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +NYRWZRIVFVWNTD-FMLJAZOVSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YKXNJURWVCTDRR-AXAZVPCGSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +GSYFNLFWZDHCQF-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2sccc12.Cl chembl_34 6.0 fungi +KDRLWYRPHNFOTI-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2cc(Cl)sc12.Cl chembl_34 8.0 fungi +VQBLBIOTCFGJTG-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCF)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QPFZVOBGKSRNES-PKASZKBUSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.5 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XOFMLBDXYDLTHS-VTAWRFMPSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WBBZAYVFQGFBEN-RAUWYSHNSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 7.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PHMUGOPTESSKJH-TZHPHNGUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CNC(C)(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UOHPFTPKQUBGEX-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C#N)csc12.Cl chembl_34 6.5 fungi +PMNDIQAJNAFXTJ-UHFFFAOYSA-N COc1cnc2c3c(nccc13)-c1ccccc1C2=O chembl_34 6.0 6.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +HCSVWPGFXWBXMX-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C(N)=O)cn3)c(F)c2)C(=O)O1 chembl_34 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +KFTMGDLUPJYAOE-UHFFFAOYSA-N Cn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(-c2nc3cc(C(=O)NCCN4CCSCC4)ccc3[nH]2)n(C)c1 chembl_34, spark 7.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OJGFVXWZCXNKGP-RDPGEPDGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(CO)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PRVOBUOAPUXHKB-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOC(C(F)(F)F)C(F)(F)F)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YDGKKSBKMOXYSS-SOTQMXNJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOC(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WATPQHFWJAMFIK-BVQXEXROSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NIYZEQPXBHBITH-VMXQISHHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN=[N+]=[N-])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 gram-positive +GYKMHWKPGQGKPI-KFJMUWDYSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UNMQGTUUCKJHPB-OBEFKBAWSA-N CCCO[C@H]1[C@H](O[C@H]2[C@@H](CCCl)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]1N(C)C chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GHKITUMBJSQWCW-JAKOCYRXSA-N C/C(=C\c1ccc(OCCF)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] ['Terpenoids'] gram-negative +RTKPKBFUJXAYDH-ZWAWJJHXSA-N CC(=O)CCCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 5.0 [] [] [] gram-negative +NZNGLMAMMTVGCF-NSHDSACASA-N CCOC(=O)c1nnc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)s1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FAMKBSDNLPJXNH-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CS(C)(=O)=O)s3)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +WDHWQDWDTZXTJP-PNFOSBNXSA-N CCCCCCNC[C@@]1(O)[C@H](C)O[C@@H](OC2[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)NC[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)C[C@@]1(C)OC chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OOXMBYQNTNDAQB-UZZTVBIWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCCCOCCCNCc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QNDGMWYLNUORHW-KSUBGMHHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOC(C(F)(F)F)C(F)(F)F)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SMPRVGPZNNPJNE-SKSIPMFFSA-N CCOC(=O)NN(CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O)C(=O)OCC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DYQLJLSOTKRQCO-DIYLDRNKSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +FRYNZEWZACWWMQ-FYXRSSPKSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AEEUCDDHSDVQCD-CRGCSIJASA-N CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O chembl_34 5.5 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +CWOWLQJMKXVHID-SPLMQCMISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UNXAGQDENSCIFW-AMLCTOQYSA-M CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CCOC(=O)C1=CNNN1C[C@@]1(C)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 7.0 5.0 gram-positive +FDTJXBQJLCCIBX-MWZIEOGHSA-N C/C(=C\c1ccc(OCC(O)CO)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +HFZCSZPIKKFCEU-ZKVKIDQDSA-N C#CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F chembl_34 5.0 [] [] [] gram-negative +YMZSNOTVZLYXKZ-OFJOVXCMSA-N CC(=O)C1=C[C@H](O)[C@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O)cc2O)O1 chembl_34 5.0 [] [] [] gram-negative +RKFCSKPUQPBFIK-VIFPVBQESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(O)s3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PHMUGOPTESSKJH-HFOGJTIKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CNC(C)(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GSQNRXBKKDPXEX-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1ccc2sccc2c1 chembl_34 6.0 fungi +DAYNYYJOBAMSAU-GZSMYDBNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCCNCc2ccc(Cl)c(Cl)c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VOZDYIJAEDHHHH-FSBGNYCISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GBMOAVZPTVHALM-VOARUVKTSA-N CCCO[C@H]1[C@H](O[C@H]2[C@@H](CCN3C(=O)c4ccccc4C3=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]1N(C)C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HNRBRKQGAFLAHG-ZKVKIDQDSA-N C=CCNc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 5.0 [] [] ['Terpenoids'] gram-negative +WDNDTFSAXSNKMT-GQOMQJQLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CN(C)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HBEDXQNRBQGLQE-BSTSDWCZSA-N CNC(=O)Cn1nnnc1SC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UPSKMIHTXLSWHD-BMNWWTOTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CSCCO)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GUARTUJKFNAVIK-GQOMQJQLSA-N CCCNC[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AUSXUKWTTCOLJV-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 gram-positive +ZMMZVPFHZWVVSR-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc3[nH]c(-c4cc(NC(=O)c5sccc5Cl)cn4C)nc3c2)cc1C(=O)NCCN1CCOCC1 chembl_34, spark 7.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZOWJYDPNGESBH-UHFFFAOYSA-N Cn1cc(NC(=O)c2sc3ccccc3c2Cl)cc1-c1nc2cc(C(=O)NCCN3CCOCC3)ccc2[nH]1 chembl_34, spark 7.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HFVOYJLFWSNTAY-LOEXXFHXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cc(Cl)cc(Cl)c2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PLSCTQIWPHPTIS-RIKYYYMUSA-N CCOC(=O)C1CS/C(=C/C[C@@H]2CC[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)/C=C(C)/C=C/C2=O)N1 chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VVHXYKXHYQITIN-UCSGTITISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JNPWHSCVBFOGTM-OUTYMMBLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AILGQNYVFZDFPM-HYOKZVNCSA-N COc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 5.0 [] [] [] gram-negative +NPJOESZGNITILE-MTXUMTFWSA-N C=CC(C)Oc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 5.0 [] [] [] gram-negative +OPORFKICZPKYPO-ZKVKIDQDSA-N C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F chembl_34 6.0 [] [] ['Terpenoids'] gram-negative +IKQLGEAHXBOXKL-JTQLQIEISA-N C/C(S)=N/C[C@H]1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +FEUATBHNEMKEOP-AWEZNQCLSA-N CCOC(=O)c1cnn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AXAFLJOXIUJWFM-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc3cc4c(cc3s2)OCO4)cc1-c1nc2cc(C(=O)NCCN3CCOCC3)ccc2[nH]1 chembl_34, spark 8.0 6.25 [] [] ['Alkaloids'] gram-positive +NHTGXFKVXVYFKS-QWQAMPRASA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cccc(Oc3ccccc3)c2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KNADNQVSKZTBNM-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 4.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BFFOZOJAPKTRBJ-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO[N+](=O)[O-])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 5.0 gram-positive +POHSRQWWWMWKBK-ZIBZDMJGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SWHVDRFPQPCHMG-ZGWBQBAKSA-N CCCO[C@H]1[C@H](O[C@H]2[C@@H](CCCl)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@@H]1N(C)C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HYTLIMHNUUOWPP-JTFRFDFLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BWSPTUSPLLWIRM-JAKOCYRXSA-N CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 6.0 [] [] [] gram-negative +BPRKEZYPNMREMC-ZOMUANAPSA-N CNC(=O)CCn1nnnc1SC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VWXBQGLRTJSDAS-GQOMQJQLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CN(C)CCO)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AWTIXUKUGKVRHD-MZSIWKBSSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)C(O)CCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SDPVMTFZFDHZEQ-UHFFFAOYSA-N O=C1c2ccccc2-c2nccc3c(Cl)cnc1c23 chembl_34 6.5 6.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +NHZXFRQKCGBFDH-CRBQBWIZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCOCCCNc2ccc(Oc3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GUDJHXNEEDYSQH-UIBXCPBPSA-N CCOC(=O)c1ccc(OCC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)cc1 chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +FNUNVKOSKSNTPI-ZJXRGYRCSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOS(=O)(=O)c2ccc(C)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NEZPENKTFXNKBJ-HYOKZVNCSA-N COc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F chembl_34 5.0 [] [] [] gram-negative +WJBZDBSODZEIJF-ZPVUTVICSA-N Cc1nnsc1/C=C\C1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)C2SC1 chembl_34, spark 7.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GBRPIEGPZSAZLN-CKUAILAFSA-N CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N(C)C)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CCCC/C=C/1C chembl_34 4.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +SSXJKHVUQBGAEP-WRENNKOZSA-N CCCCOC(=O)N(O)[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +ZQSAXTAXWFVPGS-SZKNIZGXSA-N CN(C/C=C/C#CC(C)(C)C)Cc1csc2ccccc12.Cl chembl_34 6.0 fungi +LXGRFVORRCRHKS-RPTHMXROSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCNCc2ccc(Oc3ccccc3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CKPUCCJVTDZOTQ-CBLAECCRSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(C(=O)c3ccccc3)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +MXINFXOIWURXSP-PJKKXOMHSA-N CCOC(=O)NN(CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O)C(=O)OCC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SYXSHQZQRKLHHN-HQCAVAADSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCI)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DXKRGNXUIRKXNR-UHFFFAOYSA-N Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +CYCBPOQZNBNCTL-PUBDNHIXSA-N CCCOC(=O)N(O)[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +CYCBPOQZNBNCTL-TZZMUURMSA-N CCCOC(=O)N(O)[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +MOJVNOZKYJJYJV-VUZZZQJKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CNC3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UIARIJBPYQXCCH-TZURWTFSSA-M CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12.[Na+] chembl_34 6.0 6.0 gram-positive +BYYHPVGLUSZVNL-BJOVIRPTSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOC2NNC(c3ccccc3)C(c3ccccc3)N2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QKPYODXBRISTPM-PVJHHFICSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=C2OCCCO2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +MNKCKMPMKZTCAM-VMXQISHHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCCl)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ASYTUEHNRQJLRY-VKRLOHBMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 5.0 4.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DGLLQBQDCMZAMA-DFRZFIRRSA-L CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.C[C@]1(Cn2cc(C(=O)[O-])nn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+] chembl_34 7.0 5.5 gram-positive +JSRPVAYRIQRBPX-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC#N)s3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +KIUXVJZYYKPPCR-VIFPVBQESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(C(N)=O)s3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DSHCEABGHSLMDT-DRWXBJAHSA-N COC(=O)NC1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](OC5C[C@H](O[C@@H]6CCC(OC7C[C@H](O)[C@@H](OC8CC[C@@H](O)C(C)O8)C(C)O7)[C@H](C)O6)[C@@H](OC(C)=O)C(C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(OC)[C@@]4(CC(C=O)=CC(O)[C@H]4/C=C\2C)OC3=O)CC1(C)[N+](=O)[O-] chembl_34 5.0 gram-positive +HYLGIYCTGMXGRW-LMSAACSQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4-c4ccccc4)C3)[C@H](C)[C@H]12 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +WECDYKMXSXUUBT-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cc(Cl)cc2ccsc12.Cl chembl_34 7.0 fungi +GVRYUHXXENMGEV-UHFFFAOYSA-N Cc1ccnc2c1C(=O)c1ccccc1C2=O chembl_34 5.0 4.0 4.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VALOMJWQXIJEDD-UHFFFAOYSA-N CCc1ccnc2c1C(=O)c1ccccc1C2=O chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +XAIUPRJECZQPID-UHFFFAOYSA-N Nc1cnc2c3c(nccc13)-c1ccccc1C2=O chembl_34 4.5 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +KVLMFFYXICQREI-KEIFWEBJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(-c3ccccc3)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PAJJBWGILCCNGI-JMTHFGHWSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCSc2nnnn2C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +TUNHHUBXIOEPRW-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN=[N+]=[N-])C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 6.0 gram-positive +JRRKFFORMUPRGY-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCCl)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +MHYGVMFFCRAXKB-NKUPPARGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +URZLUPKFBWBNFO-QMMRXBFESA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@H](CCC[C@@H]3N(C)C(=O)NC(C)(C)C)[C@H]12.[Na+] chembl_34 6.0 6.0 gram-positive +IKLJWZZDQYWRSU-ZKVKIDQDSA-N C#CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 5.0 [] [] [] gram-negative +LNUDHFHIWGJXCG-AGNQLDCZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CNCC3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VPMLFGSHFMRBSV-PSBOVMPSSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +CJDMJERNWZKVPJ-NFRIARNASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCCCCNCc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JVVZTQONPFICCT-IYYIPFQOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCCNCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YYDGIGWSUIKDEC-BNLPPSSXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(Oc3ccccc3)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZOIRXKKZWPCATK-LZGLAPTCSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ncnc3ccccc23)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LRTUFOSKBBTDPR-OCWATHKRSA-N CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DRDZMSJXSHZHGD-CBTZZELDSA-N CCCO[C@H]1[C@H](O[C@H]2[C@@H](CCN3C(=O)c4ccccc4C3=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](OCCC)[C@@H]1N(C)C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +CHVIFUSGEFUOTN-AMLCTOQYSA-M CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC3S2(=O)=O)nn1.[Na+] chembl_34 7.0 5.5 gram-positive +ZTXFKXAFQUNDFR-IODBAXCMSA-N C/C(=C\c1ccc(OCC2CC2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 6.0 [] [] [] gram-negative +ZFQNTHHDPMLVQG-FROLMUNOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UPSKMIHTXLSWHD-FROLMUNOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CSCCO)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ZHYGVVKSAGDVDY-GFKYDWSBSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +IOVYYKIDXMAYBC-HLNKGJPQSA-M CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.C[C@]1(Cn2cc([Si](C)(C)C)nn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 6.0 4.0 gram-positive +VNBGPGVGJSFYLH-DFRZFIRRSA-L CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.C[C@]1(Cn2nncc2C(=O)[O-])[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+] chembl_34 6.0 6.0 gram-positive +ZSRKNJLHUIQOBF-GWHGZOHKSA-M CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 7.0 6.0 gram-positive +MYTVZAAGQFUGTL-ROMMBLPDSA-N C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O chembl_34 4.0 [] [] ['Terpenoids'] gram-negative +ASEVHDWLOHOIHQ-IXNQHGMRSA-N COC(=O)N(O)[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +KZSKIDBMTSZKLE-DUDBAINESA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +VQSNVJYBRJRPRW-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2scc(Cl)c12.Cl chembl_34 5.5 fungi +IUPCWCLVECYZRV-JZMZINANSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +UGSHXDKOJADZSI-UGGNTTEXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KTAZGNSYYVJYPT-CIWUFHOTSA-N CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@H]2OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XOXJKQAHSMPPQK-DXXLCVTPSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 5.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XYPQPVYFHVMMPD-UHFFFAOYSA-N Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +ADKGEWPYQMDRHI-NSHDSACASA-N CCc1nnc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)s1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZIJLYVDIPVNJKB-PEZGRIKUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4CCS(=O)(=O)N(C)C)C3)[C@H](C)[C@H]12 chembl_34 7.5 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GTFNKOLBTQVOKN-BSTSDWCZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4CCC(N)=O)C3)[C@H](C)[C@H]12 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +KZSKIDBMTSZKLE-IBFBLMEYSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +RHCXIAFZVRCNIZ-NZGXPBOUSA-M CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(c3ccccc3)S[C@H]12.[Na+] chembl_34 6.5 4.5 gram-positive +BYVBXYGVVCQSMM-PZTXACCWSA-M CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCN(CC(=O)c4ccccc4)C3)S[C@H]12.[Na+] chembl_34 6.0 6.0 gram-positive +BDGPEZHMHQBTSC-YMDLSCQJSA-M CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCNC3)S[C@H]12.[Na+] chembl_34 6.5 6.0 gram-positive +RZPAKFUAFGMUPI-QESOVKLGSA-N CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chembl_34, spark 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +MHZMJBMGTCQPCU-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(Cl)cc2F)cc1C(=O)Nc1cc(-c2nc3cc(C(=O)NCCN4CCOCC4)ccc3[nH]2)n(C)c1 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +HZIOKXAJYAYHND-OHSHHRKGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BMKVJAXXBOWJEE-BPFVPZITSA-N CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SJMHMSHBIKIBLS-HZRGKTLSSA-N C/C(=C\c1ccc(OCc2ccccc2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +BNQOSYSNFSYEEX-NSHDSACASA-N COCc1nnc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)s1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TUNCUCNZSDIDGN-ZMFMJIGFSA-N CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N(C)O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CCCC/C=C/1C chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +IGUJDGURUYTILI-VCMAAQBZSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N(O)C(N)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 5.5 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +GIDSHODPCXBBQT-BVJRFPLSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CN)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 3.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ZSWHSRPYEIDWCA-AGNQLDCZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CN(C)C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SFYQTEMOLHTWBX-GQOMQJQLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(Cn3ccnc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GIDSHODPCXBBQT-NTQLNWHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WQVVLDHGKKBUOC-FNORWQNLSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C=O)csc12 chembl_34 6.0 fungi +GKCPBAWZGSTXEO-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(Cl)cc2F)cc1-c1nc2cc(C(=O)NCCN3CCOCC3)ccc2[nH]1 chembl_34, spark 7.5 5.0 [] [] ['Alkaloids'] gram-positive +SSLDVERQFBUJPM-JMTHFGHWSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +CLVVUTFANIQNLR-ADMIUPCUSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 5.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XQKWQTHDMFMQOD-CQGKBTLCSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JPAWWLOVIFGRFY-DOAKIRQYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@H](CCC[C@@H]3N(C)C(=O)NCCO)[C@H]12.[Na+] chembl_34 7.0 5.5 gram-positive +BSCPNDKHDRLNFH-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SOZIZGMBCHUXSB-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(COC(C)=O)s3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +LOLFXEOTJYKNCJ-LILNLUPQSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N(O)C(C)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +VPMLFGSHFMRBSV-YBTOFXLMSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +IZYPEDDSXFVPMO-GFRURWIISA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +KZSKIDBMTSZKLE-WKRKHAKRSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +UUQRQDIKJTVHOS-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2sc(Cl)cc12.Cl chembl_34 7.0 fungi +UIARIJBPYQXCCH-TZIMKPOLSA-M CC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12.[Na+] chembl_34 6.0 5.0 gram-positive +NTICZHDOVJTHBD-AASISFDMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PHTLLFZEYRFGTD-MUPNZYBKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCC2CCC(CNCc3cccc(Oc4ccccc4)c3)CC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RMUCGUGMHOOHCU-XLCBYCOFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OCCNCCCOCCCNCc2cnc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZZGGXSDOXMJJCM-OFHKRVATSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(CN3CCCCCC3)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KEPPJQCQVJPFII-QCYRSXNMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QBJIFJLJOMLJSN-NSHDSACASA-N CSCc1nnc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)s1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UENHAZWYSVNCJC-KKGGFCHNSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](N(O)C(=O)OCC(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +DHACIPGTLGUCIG-WHEBHGIASA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N(O)C(=O)N3CCCCC3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +YKXNJURWVCTDRR-RFQOPNQMSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YQWMCIAMHGMLKG-BMNWWTOTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(Cn3ccnn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LOSJLQPAEPFENA-UHFFFAOYSA-N Cc1cnc2c3c(nccc13)C(=O)c1ccccc1-2 chembl_34 6.0 6.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +WQKQRSOJRJRUQU-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C=O)c3)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKIORQTYFYJTAS-UHFFFAOYSA-N Cn1cc(NC(=O)c2sccc2Cl)cc1-c1nc2cc(C(=O)NCCN3CCOCC3)ccc2[nH]1 chembl_34, spark 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMEBCJLCKFDILP-ITAKMVHWSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C(=O)c3ccccc3C2=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VJDPRHWUXBDYPL-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCBr)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NSQHGPZFWFZHIE-VCBWWGECSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cc(Cl)cc(Cl)c2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +OEFIDHXRFYMGQO-BOWQHFEJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(C(=O)c3ccccc3)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PRKWVLMGJCMBBN-DPQTXAOLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCI)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +OGBHXPMDCHSRPZ-OTWZHGGLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 5.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BCLODKZCPBBCSU-JAKOCYRXSA-N C/C(=C\c1ccc(OCCO)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 4.0 [] [] [] gram-negative +HTBBSKRUWKLVBJ-YCYNJWQJSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC/C(C)=N/O)s3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LESKKKIMBKXTJX-WCZLRJSFSA-N COC(=O)NC1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5CCCCO5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C\2C)C3=O)CC1(C)[N+](=O)[O-] chembl_34 5.0 gram-positive +QFJCIRLUMZQUOT-HPLJOQBZSA-N CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C chembl_34 7.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +YTETXIMOXNLMAH-BXZNEWQWSA-N CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CCCC/C=C/1C chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +SXQHUSKJGYGPSM-VYIDASANSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](N(O)C(=O)N3CCOCC3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +XDPWWEOIDYYUDN-WVSSOIPISA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)C(O)CCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SUQXNQXRGYSGEQ-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2cc(F)sc12.Cl chembl_34 6.5 fungi +SYYBATDSCXAKJP-NLGRAQRVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCI)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GDSODLBKCVTURV-RHNAIRBTSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ncnc3ccccc23)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UYCPWBNNMOQJPJ-VMXQISHHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCF)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 5.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +CFMSCYSETWZXRS-DPQTXAOLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZCRGMEBGFMTWSZ-DXEXUDIMSA-M CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.COC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC3S2(=O)=O)nn1.[Na+] chembl_34 7.0 6.0 gram-positive +QRYGHBIUYSZGCI-MAJVACBNSA-N C/C(=C\c1ccc(OCOCCO)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +CDPBDZMZQGQNSB-WELYLUCYSA-N C/C(=C\c1ccc(N2CCCC2)c(F)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +UFZYLQNJIPUUGG-WELYLUCYSA-N CCCCc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 6.0 [] [] [] gram-negative +DZCMVIOVXITEOT-OXKLTXKKSA-N COC(=O)N[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +CTRDVMKPNWVMDH-UHFFFAOYSA-N O=C1c2ccccc2-c2nccc3c(Br)cnc1c23 chembl_34 6.0 6.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +HGGAKXAHAYOLDJ-FHZUQPTBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12 chembl_34, spark 6.5 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZKQACYFUDYDDRW-GMEXIMJCSA-N CC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GDCOAZKPSQDIMR-ZKVKIDQDSA-N CCCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 6.0 [] [] [] gram-negative +ZIIYMLDJBSZZIO-IBUYCGRGSA-N C/C(=C\c1ccc(N2CCCC2)cc1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +AJFLTSLYUXMJJJ-IBUYCGRGSA-N CCCCc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1 chembl_34 5.0 [] [] [] gram-negative +SSXJKHVUQBGAEP-PYZUZPIWSA-N CCCCOC(=O)N(O)[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +MPHVOHGCZUKDFT-UYYXNEDZSA-N CNS(=O)(=O)CCn1nnnc1SC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.5 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SVPQCKAQWKJMLJ-WEVVVXLNSA-N CN(C/C=C/C#CC(C)(C)C)Cc1c(Cl)sc2ccccc12 chembl_34 7.0 fungi +QUVHVFSMMVKESP-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(Br)csc12.Cl chembl_34 6.5 fungi +ZRNXEMIDBIPJDC-VFRSOPHFSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +WSFLFIURODBSRU-FLFLYZQMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc([N+](=O)[O-])cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 gram-positive +VCXHRTXYBKWMPL-RDPGEPDGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(C=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ISXLOUPTYKJKDA-GAWSDFDHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DHTMOFNLKPZHEP-JLTQGABHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(C=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GQHKGCXWBCZWFP-ACPDJZKDSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(-c3ccccc3)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VUTLMZINWYSEDQ-HQCAVAADSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +FERSDKADYZRIAA-CQGKBTLCSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DSJHKVWAEBYSEP-LUFZKQFKSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CCOc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SZLTXDCCEORXSU-WVHBMSGHSA-N C/C(=C\c1ccc(OCc2cccs2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 6.0 [] [] [] gram-negative +MIDDJVVTCMTMLO-ZKVKIDQDSA-N CCCNc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 5.0 [] [] [] gram-negative +MSYIBIJGUMCQJK-AZRYWMJVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@](O)(CN3CCCCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YTETXIMOXNLMAH-DZDWQSEDSA-N CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CCCC/C=C/1C chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +MUBIXQYQIKBHTJ-OKGHSZFPSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N(OC)C(=O)N(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 4.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +CXQOINZREYJBQH-GMCYPPCMSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)C(O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +QEHDLZGTZLQAFD-WVLIHFOGSA-N CSc1csc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc12.Cl chembl_34 6.0 fungi +LSIQZBUOGSUBMM-UHFFFAOYSA-N [N-]=[N+]=Nc1cnc2c3c(nccc13)-c1ccccc1C2=O chembl_34 5.0 fungi +CNKRAEIVSKYEGR-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C#N)cn3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 gram-positive +ICSAXRANXQSPQP-VUKDEKJYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12.[Na+] chembl_34 7.0 6.0 gram-positive +JTSDBFGMPLKDCD-XVFHVFLVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AXYJYQWEJGEZEY-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34, spark 6.0 4.0 ['Carboline alkaloids', 'Simple amide alkaloids'] ['Tryptophan alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +JJNCUDCQBHQTEP-JRCIRHIHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2ccc(OC)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +APLXZEVIXWPRCD-CCGYTOTOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNc2ccc(OC(C)=O)cc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QLRWVXLPHBQDEB-UGGNTTEXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCc2ccccc2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UFUYRGNJTFAODM-HQCAVAADSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZNIJFFREWIXGOO-ZNKCUAEUSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +FWIKJTZYFWFOIG-WELYLUCYSA-N CCCCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 6.0 [] [] [] gram-negative +NILTWNUWKVVYTK-ZWAWJJHXSA-N C/C(=C\c1ccc(OC2CCCC2)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +LPUXUEZZRYZNHD-PZLMBODFSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N(O)C(=O)Oc3ccccc3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 6.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +DPMLYHPVTWGBLE-QMPKGSCPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4-c4ccncc4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VYFLNYHAVZKQEL-OWDFPOFWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](CSc4nnnn4CC[N+](C)(C)C)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 gram-positive +OVSSYBQKHNWZQK-ASIIUGTMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@](O)(CN3CCOCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +DSPPVFURZVDWJB-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccsc12.Cl chembl_34 7.0 fungi +LELPLDOYPQICRX-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1ccc(Cl)c2ccsc12.Cl chembl_34 6.0 fungi +JRUAHJDDIFIXLT-XAKBQOEISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCOc2cccc(N(C)C)c2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QLFMQATVCCPOOF-LIGWGLKSSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)CC[C@@H](C/C=C2\Nc3ccccc3S2)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GJGWVQXLJMODMK-XBMGJYKESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCSc2nnnn2C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BAIZJHZMBINNJB-JAKOCYRXSA-N CCNc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 4.0 [] [] [] gram-negative +XYJDZFRNRHDORH-GAGWQACZSA-N C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FSWBZOAXBIKJKY-ABDKDRFMSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N(O)C(=O)OC(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +BLLJAKSRTASYCK-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1csc2c(Cl)cccc12.Cl chembl_34 6.0 fungi +PVMFFECHELQHNQ-GZOLSCHFSA-N CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C(F)(F)F)csc12.Cl chembl_34 6.0 fungi +SHPFUOHPURFYGG-WVLIHFOGSA-N Cc1csc2c(CN(C)C/C=C/C#CC(C)(C)C)cccc12.Cl chembl_34 6.5 fungi +BWQKHOMAOVUASZ-UHFFFAOYSA-N O=C1c2ccccc2-c2nccc3ccnc1c23 chembl_34 5.0 6.0 6.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +SGZVAGOBRALNLJ-UHFFFAOYSA-N O=C1c2ccccc2-c2nccc3c2c1nc1ccccc13 chembl_34 6.0 6.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +LUVHGRNPRGQJBT-IYBLZUMKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(/C=N\O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HIKVFNAUQIPQGY-CBKPFNIJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)CC[C@@H](C/C=C2\SCCN2Cc2ccccc2)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +CSVJKNVVXAQDHO-NSHDSACASA-N C/C(S)=N/C[C@H]1CN(c2ccc(-c3nnc(CS(C)(=O)=O)s3)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 [] [] ['Polyketides'] gram-positive +OBXWTOVHGHIBQJ-GDBSVBQCSA-N CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](N(O)C(=O)N(C)C)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O chembl_34 4.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +LPDWXWMJOLPHKY-PQTSNVLCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nnnn4C)C3)[C@H](C)[C@H]12 chembl_34 8.0 8.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NYRWZRIVFVWNTD-PWAFMSEPSA-N C/C=C1/NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +MXVCCTPWHTYOHN-DTZHBFFFSA-N CCCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 chembl_34 4.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OPATYCWHHRHELD-QVOQXBJFSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2cc(Cc3ccccc3)c3cc(C(=O)O)c(=O)oc3c2C)O[C@H]1C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YREYAITURYEAMQ-LLBLETOXSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cccc(C[n+]4ccccc4)c3)SC[C@H]12)c1csc(N)n1 chembl_34 6.0 5.0 gram-positive +AKSNDKQKLRYZHT-UHFFFAOYSA-N O=C(c1ccccc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 chembl_34, spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BFFBHEQCDHNRGJ-UHFFFAOYSA-N Clc1cccc(Cl)c1COc1cccc2cnccc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BULWIIBLDMUZQC-UHFFFAOYSA-N CC(=O)Nc1ccc(Cl)c(COc2cccc3cnccc23)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NLAZWFQYBMUMIF-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2c(Cl)c(Cl)ccc12.O=C(O)C(F)(F)F chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SCFYMBADSXPDES-UHFFFAOYSA-N CCOC(=O)Cn1cnc2c(SCc3ccccc3F)nc(O)nc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SLEXXMGLTJKWNZ-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(C(C)=O)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KVJYCTXZJWJLRZ-PSUROFORSA-N C=CCOc1cc(C)c(C(=O)O[C@@H]2CO[C@]3(O[C@H]4[C@@H](OCCO)[C@H](O[C@@H]5O[C@H](COC)[C@@H](O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@@H]7O[C@H](C)[C@H]8O[C@]9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O[C@H]%11C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O%11)[C@H](OC(=O)c%11c(C)c(Cl)c(OCC=C)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@]8(C)[C@@H]7O)[C@@]6(C)O)[C@H](O)[C@@H]5OC)OC[C@@H]4O3)[C@@H]3OCO[C@H]32)c(OCC=C)c1 chembl_34 5.0 gram-positive +MMRUOZBCCDHNDF-JEHIOPMISA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)(NC(=O)[C@@H](CCCCNC(=O)OCc7ccccc7)NC(=O)OCc7ccccc7)[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@]1(C)O chembl_34 4.5 ['Orthosomycins'] ['Saccharides'] ['Carbohydrates'] gram-positive +TWPALAPCKZMGFE-HZGVNTEJSA-N CC(=O)OC[C@@H](C)[C@H]1CN(C(C)=O)C1=O chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ONGFVVZZOJAMKX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC/N=C(\S)c1cccnc1S chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SFJZQWCABNECIG-FKAMFDPMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MUIFMBJTPUOVSS-AFWAUINXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QKOTTZBXNDIJKH-UHFFFAOYSA-N CC(=O)NCC1CN(c2cccc([N+](=O)[O-])c2)C(=O)O1 chembl_34 5.0 gram-positive +PADWMZSIMQQFGZ-NSHDSACASA-N C#Cc1ccc(N2C[C@H](CNC(C)=O)OC2=O)c(F)c1 chembl_34 4.0 [] [] [] gram-positive +SFUWJXLFROIEQI-UHFFFAOYSA-N COc1cccc(N2CC(CNC(C)=O)OC2=O)c1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YBHWOUUQQYMEID-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1sc1nccn21 chembl_34 4.5 4.0 5.0 [] [] ['Polyketides'] fungi +NNULBSISHYWZJU-LLKWHZGFSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 chembl_34, spark 5.75 6.25 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JDDCFJMOGZKWSA-SELOWFFASA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CC(=O)O)cc(=O)oc3c2C)O[C@H]1C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZALQTCORZJTHJS-QOTYLPIXSA-N CCCc1cc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC(=O)c3ccc(C)[nH]3)[C@H]2O)c(C)c2oc(=O)c(C(=O)O)cc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WAKADZOGFCSAQF-JTFIFCOKSA-N CCCCCCCc1cc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC(=O)c3ccc(C)[nH]3)[C@H]2O)c(C)c2oc(=O)c(C(=O)O)cc12 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LOMXYQVQBXDLOA-UHFFFAOYSA-N O=C(O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)ccc12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DPFYNOYKYLRYDI-UHFFFAOYSA-N Clc1ccc2nc(-c3c[nH]c4ccccc34)ccc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YPGGGVFCGNIIGF-VDDYPBMRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(OC)c2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LGXZRUCLKTYXCG-UDRXPXHXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2OC)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CQEMOVLXFQIJNK-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(C(C)=O)c(Cl)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BJDAIAKAMWOQLA-UHFFFAOYSA-N CSc1cccc(N2CC(CNC(C)=O)OC2=O)c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VMWFIXVTAJIVAX-UHFFFAOYSA-N O=C1C(CO)=C(Sc2ccccc2)C(=O)c2ccccc21 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +MBOZOMSQBFFOGG-UHFFFAOYSA-N O=C(O)CCSC1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +UPADRKHAIMTUCC-OWALTSPQSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O chembl_34 6.5 gram-positive +JPZKVAKTNVAEDV-SODCRVAISA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)(N)[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@]1(C)O chembl_34 5.5 ['Orthosomycins'] ['Saccharides'] ['Carbohydrates'] gram-positive +RMVYAEWQEWMLCH-WRCQKLRNSA-N C=CCOc1c(Cl)c(C)c(C(=O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@H](O)C[C@]4(O[C@@H]5[C@@H](C)O[C@@H](O[C@H]6[C@@H](OC)[C@@H](C)O[C@@H](O[C@H]7[C@H](O)[C@H](OC)[C@H](O[C@@H]8OC[C@@H]9O[C@@]%10(OC[C@@H](OC(=O)c%11c(C)cc(O)cc%11O)[C@@H]%11OCO[C@H]%11%10)O[C@H]9[C@H]8O)O[C@@H]7COC)[C@]6(C)O)[C@@H](O)[C@@]5(C)O4)O[C@@H]3C)C[C@H]2O[C@H]2C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O2)c(OC)c1Cl chembl_34 5.0 gram-positive +XOOYLJIINNTOPP-YCUOYORYSA-N CCCCCCCCCCCCc1cc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC(=O)c3ccc(C)[nH]3)[C@H]2O)c(C)c2oc(=O)c(C(=O)O)cc12 chembl_34 6.0 [] [] [] gram-positive +YXVRCTRMIKAODR-UHFFFAOYSA-N CC(=O)Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +BYLRGJAOHSBJHW-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2ccccc12.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KVTZSXMIYLRWCJ-UHFFFAOYSA-N Clc1ccc2ccc(-c3c[nH]c4ccc(Br)cc34)nc2c1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RSEZSSYPDGRGRG-XOFODPPPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IZFGPOOTNACWDO-RUEQBBCHSA-N CCCCCc1cc(O[C@@H]2OC(C)(C)[C@H](OC)[C@@H](OC(=O)c3ccc(C)[nH]3)[C@H]2O)c(C)c2oc(=O)c(C(=O)O)cc12 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ADXYEWMDAGIULV-UHFFFAOYSA-N O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SPODNTXMIFLQLS-UHFFFAOYSA-N Cc1cc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)ccc1O chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IAGIPBQEKYOJDD-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc([S+](C)[O-])c([N+](=O)[O-])c2)C(=O)O1 chembl_34 5.0 gram-positive +GEWWYJMLRKRMGL-HALKFHPTSA-N C#CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 [] [] [] gram-negative +LFNGGWVYFBZHIU-BSERBNLFSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2OCCO)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@]1(C)O chembl_34 6.0 gram-positive +HSLUNKSOZMBLIS-LZKLZCQMSA-M CO[C@@H]1CCC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)C21.[K+] chembl_34 3.0 2.5 gram-positive +HSLUNKSOZMBLIS-ZFFNBVGCSA-M CO[C@H]1CCC[C@@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)C21.[K+] chembl_34 2.5 1.5 gram-positive +RFYTYEVUBFZWNC-UHFFFAOYSA-N CC(=O)Nc1cc(Cl)cc(COc2cccc3cnccc23)c1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +AYTVKFGRFVPYNC-QRSUITQKSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[N+](C)(C)C)SC[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +UOQZPQDYPLRCQK-CPBVFGTBSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CSc3nnnn3C)SC[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XTGUIHLOOWZULZ-UHFFFAOYSA-N O=C(Oc1ccc2[nH]cc(-c3ccc4cc(Cl)ccc4n3)c2c1)c1ccccc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +INHOUBNDSHRNEU-PPHPATTJSA-N CC(C)(N)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +GSEWUJDGVFAPMB-WQZGATRYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCc2cccc(OC)c2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TZCXKIMEEQCHGV-ZMLRMANQSA-N Cc1c(N2CC[C@@H](CN)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +NACJPIZBOSYPSQ-UHFFFAOYSA-N CCOC(=O)Cn1cnc2c(Sc3ccc(Cl)cc3)ncnc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JWCSIUVGFCSJCK-CAVRMKNVSA-N CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HKRQQJPFDYSNQJ-UHFFFAOYSA-N CCOC(=O)Cn1cnc2c(SCc3ccccc3)nc(O)nc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MTYRTHKZFKIZMG-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc([S+](C)[O-])c(C)c2)C(=O)O1 chembl_34 5.0 gram-positive +VEILRJIKDLUMPM-OVUJWCOXSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)(NC(=O)[C@H](CCSC)NC(=O)OCc7ccccc7)[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@]1(C)O chembl_34 6.0 ['Orthosomycins'] ['Saccharides'] ['Carbohydrates'] gram-positive +AVKOOLDOXUEWIM-XCYVKETESA-N CCCCCCCc1cc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC(=O)c3ccc(C)[nH]3)[C@H]2O)c(C)c2oc(=O)c(C(=O)NS(=O)(=O)c3ccccc3)cc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HSLUNKSOZMBLIS-QCBNZGIWSA-M CO[C@H]1CCC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)C21.[K+] chembl_34 4.0 3.0 gram-positive +MSYNZYWWMXJIBK-YEORGRHGSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cccc4ccsc43)SC[C@H]12)c1csc(N)n1 chembl_34 7.0 8.0 gram-negative +DPFCYYMTHSLQNG-VCTKVYEWSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3ccc(C[n+]4ccccc4)s3)SC[C@H]12)c1csc(N)n1 chembl_34 6.0 5.0 gram-positive +YFWLBBQAODGDLI-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2ccc(Cl)cc12.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KMMATJGETOAJKC-UHFFFAOYSA-N CCCCCCn1sc2ncccc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FLFWKJADUHPVKX-UHFFFAOYSA-N CCCC/N=C(\S)c1cccnc1S chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XKZFFLCLGOMUDT-XOFODPPPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OPZVINHADPVRAA-FXWHVUDESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@@H]2OC(=O)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LILKUCWJYQZNGI-UHFFFAOYSA-N CCc1cccc(N2CC(CNC(C)=O)OC2=O)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JMEYUCRIKBMKQP-UHFFFAOYSA-N CCc1cc(N2CC(CNC(C)=O)OC2=O)ccc1C(C)=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YORAQEUGJGGFKM-UHFFFAOYSA-N CC(=O)NCC1CN(c2cccc(I)c2)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LDBTVAXGKYIFHO-UHFFFAOYSA-N COc1ccc(Cc2cnc(N)nc2N)cc1OC chembl_34 5.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +SBBJVQVZLMMTAQ-BSERBNLFSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2OCCN=[N+]=[N-])[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@]1(C)O chembl_34 6.0 gram-positive +HQHWZSURVGAMKA-BDROLASLSA-N COc1c(N2C[C@@H](CN)[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +APVAHXILHVTVCR-NOZJJQNGSA-N COc1c(N2C[C@H](CO)[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +DWNFFRSFQJGSML-RSJSNFCNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AGHYJTPEISWLOT-ZOVFSEQTSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)O[C@H]1C chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BYVTWFYOIBNHIY-UHFFFAOYSA-N Clc1ccc2nc(-c3c[nH]c4ccc(Br)cc34)ccc2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZITQQXWDPRWBLK-UHFFFAOYSA-N Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)c(O)c1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QEYBPFUVEMVIQD-ZDEQEGDKSA-N Cc1c(N2C[C@H](F)[C@@H](C3(N)CC3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 7.5 [] [] ['Alkaloids'] gram-positive +KMOOCKYDHZNBRD-UHFFFAOYSA-N Cc1cc(Nc2ccc(OCC3CCCCC3)cc2)c2c(ccc3[nH]cnc32)n1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZGEHHGPBTDMESN-NDXYWBNTSA-N COc1c(N2C[C@@H](CN)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BCMORMGNOONTNB-UHFFFAOYSA-N CC(C)C1CN(C(=O)O)C1=O chembl_34 4.0 6.0 [] [] [] gram-negative +QEGAVJUQIRZSFO-PPHPATTJSA-N CC(C)(N)[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.Cl chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +IMWJLABKYBTPGG-UHFFFAOYSA-N CCCCCCCCC/N=C(\S)c1cccnc1S chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XDJIXCRURCOZMR-VDDYPBMRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(OC)cc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WVWWZQUHMWRSCX-LOCPCMAASA-N COc1c(N2C[C@@H](N)[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C(O)C(F)(F)F chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +LDTXJOLXUJBSFX-LJQANCHMSA-N COc1c(N2CC[C@@](CO)(C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XIBTUAZQJSAMGL-FYZYNONXSA-N COc1c(N2CC[C@@](CN)(C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +KADVOJZKYIJXOL-UHFFFAOYSA-N c1ccc(COc2cccc3cnccc23)cc1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +IQPIKVPJANQXST-UHFFFAOYSA-N CC(=O)Nc1cccc(COc2cccc3cnccc23)c1Cl chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +QEGAVJUQIRZSFO-HNCPQSOCSA-N CC(C)(N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.Cl chembl_34 9.0 7.0 [] [] ['Alkaloids'] gram-positive +IEHMTODWSWMBJC-UHFFFAOYSA-N CCCCCCCCCCSc1ncnc2c1ncn2CC(N)=O chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +YFXMGRYOJXJMPQ-KPLGQKMUSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 chembl_34 4.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LKOIYFILCNXOCN-VCZKJKJGSA-L CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S(=O)(=O)C1.CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O.[Na+].[Na+] chembl_34 5.0 4.0 gram-positive +WHXSLLBHZRVUFB-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)c2c(c1N)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +PTTFQRUMXNALOB-UHFFFAOYSA-N Clc1ccc2c(Cl)cc(-c3c[nH]c4ccc(Br)cc34)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CKRRTLYFOIKABG-UHFFFAOYSA-N Fc1ccc2[nH]cc(-c3ccc4cc(Cl)ccc4n3)c2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AFSRQARECLQPEX-UHFFFAOYSA-N CC/N=C(\S)c1cccnc1S chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OXOSHXRPNAASAZ-UHFFFAOYSA-N CC(=O)NCC1CN(c2cccc(Br)c2)C(=O)O1 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FTNLIWQYDGWGOZ-DXVYGPEISA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1ccco1 chembl_34 4.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FWGBYLOVKFIONM-UHFFFAOYSA-N CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +DYENYJXQLFXIQG-DPFXXUIZSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2OCC(=O)OC)[C@@H](OC)[C@@H](OCC(=O)OC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2OCC(=O)OC)[C@@]1(C)O chembl_34 4.5 gram-positive +FKIXAJOSAOLJDU-JVICHNFNSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(CC(=O)O)cc(=O)oc3c2C)OC1(C)C chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VCGHCYUYZBTTOZ-LOSXEJHPSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)SC[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +PANLALCDUYIQBY-ZGBRBAIOSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4ccsc43)SC[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +SCIANMCSTIYAJX-OHOZJJFFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cccc(-c4ccc(C[n+]5ccccc5N)cc4)c3)C[C@H]12 chembl_34 6.0 gram-positive +RABNDAPMQLJLLD-UHFFFAOYSA-N Fc1ccc2c(-c3ccc4cc(Cl)ccc4n3)c[nH]c2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OZJBQBSQGZHHNA-UHFFFAOYSA-N O=C(c1ccc(O)c(Cl)c1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +POWBBMHTPGQORA-UHFFFAOYSA-N NCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 9.0 7.0 [] [] ['Alkaloids'] gram-positive +JLJYAYFRIQWYGS-UHFFFAOYSA-N CCC/N=C(\S)c1cccnc1S chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OFSYJBFOAZFPGF-UHFFFAOYSA-N S/C(=N\C1CCCCC1)c1cccnc1S chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FABPRXSRWADJSP-MEDUHNTESA-N COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.5 6.0 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +VYNAFQUAGCDSJH-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC3=O)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BORPAXGBGSKJAG-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3ccccc3c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HQHWZSURVGAMKA-BTJVGWIPSA-N COc1c(N2C[C@H](CN)[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +XXVMXEHKBNMITJ-UHFFFAOYSA-N NCc1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)ccc12.O=C(O)C(F)(F)F chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQBHSIJPOQETLE-UHFFFAOYSA-N S=c1ssc2ncccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZFEQZSUEICITLV-UHFFFAOYSA-N O=c1ssc2ncccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YAVQSMUGMNFURU-UHFFFAOYSA-N CCOC(=O)Cn1cnc2c(SCc3cccc([N+](=O)[O-])c3C)nc(O)nc21 chembl_34 5.0 acid-fast +ZWTBIVLRHWDITL-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccccc2)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HNDIJTGHZKCFNE-IRVOQCMOSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1ccccc1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OPNQGLFTZUOZET-YAFDWNDBSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2OCCNC(C)=O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@]1(C)O chembl_34 5.5 gram-positive +HQHWZSURVGAMKA-NAWISMDQSA-N COc1c(N2C[C@H](CN)[C@@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +KWIKAYRWQYOYOL-UHFFFAOYSA-N Nc1ccc(Cl)c(COc2cccc3cnccc23)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BQWRAXXSSUBRGO-WFXFZKRHSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3ccccc3C[n+]3ccccc3)SC[C@H]12)c1csc(N)n1 chembl_34 6.0 5.0 gram-positive +LBNJDAZSAIMASE-UHFFFAOYSA-N Cc1c(N2CCC(N)C2)c(F)c2c(c1N)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +FLEZWDLZIREEOR-UHFFFAOYSA-N OCC/N=C(\S)c1cccnc1S chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RBKIVJGRUSTXMA-KGYLQXTDSA-N Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DOSFWFULDLKUCN-CBYFOHJQSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3cc(C(=O)O)c(=O)oc3c2C)O[C@H]1C chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HSLUNKSOZMBLIS-ULCBUFQSSA-M CO[C@@H]1CCC[C@@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)C21.[K+] chembl_34 3.0 2.0 gram-positive +DMQUIHRXSSITJB-HUUCEWRRSA-N CCCCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)CCCCC)C1=O chembl_34 4.0 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-negative +IIDUOMDOCIYRHK-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)c(C#CCN3CCCCC3)cc12.O=C(O)C(F)(F)F chembl_34 6.0 gram-positive +RUKDAFXYNGLEBZ-UHFFFAOYSA-N CC(=O)NCC1CN(c2cccc(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LLFPVHHZDAVSKO-AUVFBUBCSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+] chembl_34 5.0 gram-positive +SCUNWPALHGIEES-FERBBOLQSA-N COc1c(N2CC[C@@](N)(C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CLNIEMRWYHXFFG-UHFFFAOYSA-N c1cc(OCc2cccc3nonc23)c2ccncc2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QSMAJKFOFOXXHD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cl)c(COc2cccc3cnccc23)c1Cl chembl_34 6.0 gram-negative +WYDBKAINHKZPGN-UHFFFAOYSA-N Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NOFQIKOQSHGLSD-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)cc(Cl)c12.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ASXGBJNTIQYFGF-RFVHGSKJSA-N COc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 9.0 7.0 [] [] ['Alkaloids'] gram-positive +BONFNDOFOMHWEU-UHFFFAOYSA-N C/N=C(\S)c1cccnc1S chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SPXXNCWWSULTSZ-UHFFFAOYSA-N CCCCCCCCCCSc1ncnc2c1ncn2CC(=O)OC(C)(C)C chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +DTFDNBUNRQJSRF-UHFFFAOYSA-N O=C1c2sc3nccn3c2C(=O)c2c(O)ccc(O)c21 chembl_34 4.5 4.0 5.0 [] [] ['Polyketides'] fungi +ZLUMQIJOEAYEOS-HXUWFJFHSA-N CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)COP(=O)(O)OCCO chembl_34 6.0 ['Phosphosphingolipids'] ['Sphingolipids'] ['Fatty acids'] gram-positive +XXXYACXZDANDGD-UHFFFAOYSA-N CC(=O)Nc1cccc(COc2cccc3cnccc23)c1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +HIFRYJPWUINNMR-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc3c(cc12)OCO3.O=C(O)C(F)(F)F chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +YZMKFGOLGVQGGS-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 chembl_34, spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WIAJSCQHAQZLOO-MERQFXBCSA-N CC(C)(N)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +YYHSPYPOWRVJTR-QHZAUDIFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 gram-positive +BTLMZBFMRCKHLL-MMBOELKJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WURUTZKGAYWAHG-DDIDWNARSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RAOIXCWFXVPJDP-SFZJVAQYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FKSJHUBCQPBCIS-UHFFFAOYSA-N CCCCCCCCCCCCSc1ncnc2c1ncn2CC(=O)OCC chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +SWXYXGIIOFQGBT-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(C(C)=O)c(O)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZDNUAEUKCFIECT-UHFFFAOYSA-N CSc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VBAUVGFKSPMMGU-HALKFHPTSA-N C=CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 chembl_34 4.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IFBVFUYILZREDO-WFXFZKRHSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3ccc(C[n+]4ccccc4)cc3)SC[C@H]12)c1csc(N)n1 chembl_34 5.0 5.0 gram-positive +APIGEWVKOBSGIO-VCTKVYEWSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3ccc(C[n+]4ccccc4)o3)SC[C@H]12)c1csc(N)n1 chembl_34 5.0 5.0 gram-positive +ZRQMYUXMKJRPSF-PSASIEDQSA-N CCCC(=O)N1C[C@H]([C@H](C)COC(C)=O)C1=O chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +PTELBVKCLASGBP-GHMZBOCLSA-N CCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)CCC)C1=O chembl_34 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +OVHRPNMDMSRUPA-HYXPPUGESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XXQLKWWSISNWOI-QJJQRNLYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NULWWWCWFBVDRE-UHFFFAOYSA-N CCc1ccc(Cc2cnc(N)nc2N)cc1CC chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZMNKGXBOGYBABD-IZPUOVPZSA-L CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S1(=O)=O.CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O.[Na+].[Na+] chembl_34 5.0 4.0 gram-positive +CSNXUYRHPXGSJD-UHFFFAOYSA-N Oc1cccc2cnccc12 chembl_34 4.5 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +RTKYYDMNKURPIS-IWNGKOFQSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C#CC[n+]3ccccc3)SC[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 gram-negative +HSWSGNKZTJKOSA-QJPTWQEYSA-N Cc1c(N2C[C@H](C3(N)CC3)C(F)(F)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 7.5 [] [] ['Alkaloids'] gram-positive +CZXAAAJBPVIBNU-UHFFFAOYSA-N CCOC(=O)Cn1cnc2c(SCc3cc(Cl)ccc3F)nc(O)nc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VBNVPVWBALCHBP-OCNIOIIGSA-N CCCCCc1cc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC(=O)c3ccc(C)[nH]3)[C@H]2O)c(C)c2oc(=O)c(C(=O)O)cc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AEZXXIFNQPEZCP-AHSLQULLSA-L CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S(=O)(=O)C1.[Na+].[Na+] chembl_34 5.0 gram-positive +LJYZLOJYKCDMAQ-KPILZWMUSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C=C/C[n+]3cccc4ccsc43)SC[C@H]12)c1csc(N)n1.O=C([O-])C(F)(F)F chembl_34 6.0 7.0 gram-negative +LRLQJVRPHLPIFZ-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2c(F)cccc12.O=C(O)C(F)(F)F chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZDBJOKKERJXVDB-UHFFFAOYSA-N Clc1ccc2nc(-c3c[nH]c4ccc(Cl)cc34)ccc2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WROBRRQODCXSOH-UHFFFAOYSA-N Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1 chembl_34, spark 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JRVJZGHJQRUXNS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC/N=C(\S)c1cccnc1S chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YPUPKEZYFATSIQ-YHLUDMFVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LDCMPDDWFNDEMP-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c(C)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LFVZIKUQNPHJQD-UHFFFAOYSA-N CSc1ccc(N2CC(CNC(C)=O)OC2=O)cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +CLYQDRYMGJPSQA-ZLTYSOEMSA-M CO[C@@]12CCCCC1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@H]12.[K+] chembl_34 2.0 2.0 gram-positive +JISSARMJUIPFEA-NRUZGJDKSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)SC[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CJWGVHHUTXFEAZ-YXFSDHRCSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc[n+](C)cc3)SC[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +SITUUCHAZDDBQU-ZMZXVWIUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QEYBPFUVEMVIQD-WUHRBBMRSA-N Cc1c(N2C[C@@H](F)[C@@H](C3(N)CC3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +NWCOFXJFJJLVBR-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(C(C)=O)c(I)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YUYKBHBQYNDPRC-UHFFFAOYSA-N CC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IXDVSLXHNNLSNE-ZOOWCJGMSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)(NC(C)=O)[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@]1(C)O chembl_34 6.0 ['Orthosomycins'] ['Saccharides'] ['Carbohydrates'] gram-positive +ULZMOZBJUBSHET-NLCJVRECSA-M CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O.COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+] chembl_34 6.0 4.0 gram-positive +GFJAMFDNPXXHCZ-GFVQMXIDSA-M CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O.[Na+] chembl_34 6.0 4.0 gram-positive +SUHCYKDUWNKJOP-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2c(Cl)cccc12.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZAJDIZGXHGVKAD-QJJQRNLYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WYAPTWVYGYIEHX-QJJQRNLYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YATWEJYPRTYTBB-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(C)c(C)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IULCIXJJJIOGBE-UHFFFAOYSA-N COc1cccc(Nc2cc(C)nc3ccc4c[nH]nc4c23)c1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BKPPZGBEGUFLOF-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(C(C)=O)c(Br)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UVSZRFLIQVMLKA-XEXSPVNUSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2OC)[C@@H](OC)[C@@H](OC)C1O[C@@H]1O[C@H](C)[C@H](OC)C(O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](OC)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2OC)[C@@]1(C)OC chembl_34 5.0 gram-positive +DQTQYVJSYTVISZ-IEUOPQEVSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2C)O[C@H]1C chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YIAAWXAKZJWVPW-JZDAELECSA-M CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O.COC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS(=O)(=O)[C@H]12.[Na+] chembl_34 5.0 4.0 gram-positive +SBDIKQFQPXBRFY-UHFFFAOYSA-N Cc1c(N2CCNC(C)C2)c(F)c2c(c1N)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +XBGLFDQEPUMIDA-UHFFFAOYSA-N CCCCCCC/N=C(\S)c1cccnc1S chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +CRKYNPAACHBFMH-GVPPKACFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GKLGOIBKAKCKDC-UHFFFAOYSA-N O=C1c2sc3nccn3c2C(=O)c2c(Cl)ccc(O)c21 chembl_34 5.0 [] [] ['Polyketides'] fungi +NVXLQCQSXAKPLE-HALKFHPTSA-N CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 chembl_34 4.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DGKKCNXEWIIBRH-UHFFFAOYSA-N CCCCCCCC/N=C(\S)c1cccnc1S chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YGYYUBDVWOVUIR-ZMEDPKQLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YFXMGRYOJXJMPQ-LLKWHZGFSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 chembl_34 4.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HWNLIAHOALCDSF-KOEAAYOMSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 chembl_34 4.5 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AEVZYCORRUQVME-PBWLFTDLSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S(=O)(=O)C1.CCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)c2ccccc2)C(=O)C1=O.[Na+] chembl_34 5.0 4.0 gram-positive +APVAHXILHVTVCR-TVQRCGJNSA-N COc1c(N2C[C@@H](CO)[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +MJXPNYPFQITTNS-MVRDWKHWSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C=C/CSc3nnnn3C)SC[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MGFZNWDWOKASQZ-UMLIZJHQSA-M COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+] chembl_34 4.0 gram-positive +BATDWBFOHSRWLI-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 chembl_34, spark 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WPMBVEWHIIMBCK-YHMJZVADSA-N C[C@@H](N)C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +INHOUBNDSHRNEU-HNCPQSOCSA-N CC(C)(N)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +ASXGBJNTIQYFGF-MERQFXBCSA-N COc1c(N2CC[C@H](C(C)(C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +OXIQUUNBADGXPO-GSCYOAONSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2cccc(OC)c2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XWXWJWFJZDRKDN-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC3)C(=O)O1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +QADSKZSOJADJFX-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2F)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NARCKBGBYYTPIH-UHFFFAOYSA-N CC(C)c1ccc(Cc2cnc(N)nc2N)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +XWBFOGIXMGLISY-UHFFFAOYSA-N CC(C)(C)c1ccc(Cc2cnc(N)nc2N)cc1 chembl_34 5.0 5.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ILZDILBXBKMGPP-UHFFFAOYSA-N Nc1cccc(COc2cccc3cnccc23)c1Cl chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +PTELBVKCLASGBP-WDEREUQCSA-N CCCC(=O)OC[C@H](C)[C@H]1CN(C(=O)CCC)C1=O chembl_34 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +LNMOPWDGPNFCTB-UHFFFAOYSA-N Oc1ccc2[nH]cc(-c3ccc4cc(Cl)ccc4n3)c2c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WPMBVEWHIIMBCK-RGURZIINSA-N C[C@H](N)C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +CEBQANKWKWQQNV-KFPOVDHESA-N CCCCCC/N=c1\ssc2ncccc12.CCCCCCn1sc2ncccc2c1=S chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RULSYUDYGNZFOW-UHFFFAOYSA-N CCCCCCCCCC/N=C(\S)c1cccnc1S chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +INRJYOHEHMAYAC-HYXPPUGESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VXHDWOWLQYJKTF-JULQROHOSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 7.5 [] [] ['Alkaloids'] gram-positive +VQWJAZNMOSMMEE-UHFFFAOYSA-N CC(=O)NCC1CN(c2cccc(C)c2)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MLFQDDMMWAVWKU-LIFVNDOZSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)(NC(=O)[C@H](C)N)[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@@]1(C)O chembl_34 5.0 ['Orthosomycins'] ['Saccharides'] ['Carbohydrates'] gram-positive +GHCKKVSECBDSAG-YLAFAASESA-N COc1c(N2C[C@@H](C(F)(F)F)[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +NNXQVDNXTRUJSP-RFVHGSKJSA-N CC(C)(N)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NNXQVDNXTRUJSP-MERQFXBCSA-N CC(C)(N)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HYZGTELOEXCDJP-UHFFFAOYSA-N CCCCCC/N=C(\S)c1cccnc1S chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +WBZOVLHSVQNZBM-XOFODPPPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KKTLFQBGOJKVIP-UUGCKUDFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RUFXRUNATYQDGG-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(C(C)=O)c(N)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GWBRWFAQHGJNAN-UHFFFAOYSA-N CCc1ccc(Cc2cnc(N)nc2N)cc1C(C)C chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +CLYQDRYMGJPSQA-NIDJDIOGSA-M CO[C@]12CCCCC1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@H]12.[K+] chembl_34 2.0 1.5 gram-positive +CBEYHKRGLHAIAG-UHFFFAOYSA-N Nc1cccc(COc2cccc3cnccc23)c1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +UOEDPNMRZHOLNZ-GNWUKDCASA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)(C)C)SC[C@H]12)c1csc(N)n1 chembl_34 5.0 7.0 gram-negative +ABPAYOYDZDWRHA-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c2c(c1N)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PFYVIZQLTPTGIM-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)ccc12.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YZAIGMHFVSVTDI-UHFFFAOYSA-N NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(F)ccc12.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WIAJSCQHAQZLOO-RFVHGSKJSA-N CC(C)(N)[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +NEBVIBFRMVJOHT-UHFFFAOYSA-N CCCCCCNC(=O)c1cccnc1S chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LFBMVMAJWABANZ-UHFFFAOYSA-N CCCCC/N=C(\S)c1cccnc1S chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RDPJHBHYTOFPKV-QBTVBPCASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XQPXBKQHMJVIHI-UHFFFAOYSA-N CCc1ccc(Cc2cnc(N)nc2N)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AYTVKFGRFVPYNC-QXYQUVDBSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\C[N+](C)(C)C)SC[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 gram-negative +HJMWVQQRMUQHSS-UHFFFAOYSA-N OCc1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)ccc12 chembl_34 6.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VPIJZXGIUYPIGE-QHZAUDIFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc([N+](=O)[O-])c2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 gram-positive +PNTVNCAYWOERJY-UHFFFAOYSA-N CCCc1cccc(N2CC(CNC(C)=O)OC2=O)c1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TUURYSNFDIHHAS-MMALYQPHSA-N N[C@@H](CCl)C(=O)N[C@@H](CCl)C(=O)O.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BFPPTVZOGFIUQG-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cc4ccsc4s3)C2SC1 chembl_34 5.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KTUGCZJSVYNWFP-WKOQGQMTSA-M CCCCOP(=O)(OCCCC)OC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1.[Na+] chembl_34 6.0 gram-positive +PTNBMGAGMXFSEU-IRHXVLAXSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cnco4)cc3)[C@H](C)[C@H]12 chembl_34 6.5 6.5 gram-positive +AZZMGZXNTDTSME-JUZDKLSSSA-M CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 6.0 gram-positive +GBBUUSYSFHECFZ-SYZFGPMRSA-N C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1I chembl_34 4.0 [] [] ['Terpenoids'] gram-negative +CWMOPTYBJDPIRB-MIFGBWAZSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NC(C)(C)CC)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +FCWXUORIXMWZSK-MLADPWCOSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCNC(=O)OCOC(=O)C(C)C)NC(=O)[C@H](CCCCNC(=O)OCOC(=O)C(C)C)NC(=O)[C@H](CC(=O)NCCN(CC)CC)NC(=O)[C@@H](CCNC(=O)OCOC(=O)C(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +BBDKNCCHNMTYCK-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3nccn3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FFEFMQGHNHUSNF-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(NC(=O)Cc4ccccc4)n3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DJILEMMXPGSESU-MJRCGYGRSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3nnc(/C=N/O)n3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MINOMAKPQGKDCF-UHFFFAOYSA-N Cn1nc(C2CCNCC2)cc1-c1ccc(OCc2ccccc2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VQQFSAPTJSNLHX-UHFFFAOYSA-N CC(=O)N1CCc2cc(C(N)C(=O)NC3C(=O)N4C(C(=O)O)=C(C)CSC34)ccc21 chembl_34 4.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JTWYRPMSLPKZBC-BDQMVGTNSA-N CO/N=C(/C)c1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OKUWKDRJJHORRF-ZDUSSCGKSA-N CCC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LHZDPJRHQVYKPA-ONGXEEELSA-N O=C(O)c1cn(C2CC2)c2cc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O chembl_34 6.5 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SZZGPPLXAUEWHX-PUODRLBUSA-N CN1C2CC[C@@H]1CCN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 chembl_34 6.5 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VPSCMXLSWNEVDQ-XFVRIQBXSA-N CSC1OC(C(NC(=O)[C@H]2CCCCN2)C(C)Cl)C(O)C(O)C1O chembl_34 5.0 [] [] [] gram-positive +IXEKILXAWRYYAY-DSDUWFPTSA-N CCCC[C@@H]1CCN(CCO)[C@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 7.0 [] [] [] gram-positive +OFSJJQLAWXQUJI-PYWPDGAQSA-N CCCC[C@@H]1CCN[C@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 7.0 [] [] [] gram-positive +AOLWWRHIGKZOTC-GNVLWMSISA-N C#CCC(NC(=O)[C@H](C)N)C(=O)O.O=C(O)C(F)(F)F chembl_34 4.0 [] [] [] gram-positive +RDPARCVSZFSRSF-VIFPVBQESA-N N[C@H]1CCN(c2cc(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +OFQJYLHHQZOYDI-AWEZNQCLSA-N C#Cc1cnn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 chembl_34 6.0 5.0 [] [] [] gram-positive +YPLWLUSEAZIPCN-NSHDSACASA-N COC(=O)c1ncn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)n1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IDPODUZXZKKNIY-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CC4CC3CN4)c(F)cc2c1=O chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +WUWFMDMBOJLQIV-JTQLQIEISA-N N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +NFCXNLWSVRGJGZ-GKAPJAKFSA-N Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2C(C)F chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +LMNGIIWVVVHYNX-JTDNENJMSA-N CN1C2CC[C@@H]1CCN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2 chembl_34 6.5 7.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PKDVCNJIARJZSL-LDCVWXEPSA-N CN1C2CC[C@@H]1CCN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1)C2 chembl_34 6.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RVCQPSIIJDFYBC-GEMLJDPKSA-N CSCC[C@H](N)C(=O)N[C@@H](CCl)C(=O)O.O=C(O)C(F)(F)F chembl_34 7.5 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IZTKEHUPFTXTHF-ANPMPUSYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccccc3)[C@H](C)[C@H]12 chembl_34 6.5 7.0 gram-negative +WRWKHEZGWAXBBE-CVSMEWGSSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(/C(C)=N/OC)c(O)oc3c2C)O[C@@](C)(C=C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +MVZZZWJHHXOEDI-AOOOYVTPSA-N C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C[C@H](C)N1 chembl_34 1.0 1.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMLNIWQBJGTETK-PFWMLDTASA-N CCOC(=O)/C=C/c1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 chembl_34 6.0 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WYWPZXVETWLPPA-MHTVFEQDSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C(C)O)c3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LUKBXSAWLPMMSZ-OWOJBTEDSA-N Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 chembl_34, spark 5.0 5.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HBVLIEJNYPAUEV-UHFFFAOYSA-N CC(=O)c1ccc(N2CC(CCl)OC2=O)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKRIMLTWFTWVRZ-UHFFFAOYSA-N CC1CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IPGYTSUWFKARNO-AWEZNQCLSA-N CC(=O)CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +GUFZCQOYIKWMOS-PZORYLMUSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H]4CCC(C3)N4C)cc21 chembl_34 6.0 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OVFVWHULELKXBL-MMALYQPHSA-N C[C@H](NC(=O)[C@@H](N)CCl)C(=O)O.O=C(O)C(F)(F)F chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SONWDHNRALCMQL-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1.Cl chembl_34 1.0 1.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CIQMVCYQRWSVRR-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C(C)=O)nn3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ABPJYRHEIWSTNT-UHFFFAOYSA-N COc1cc(OC)cc(C(=O)c2ccc(O)cc2)c1 chembl_34 4.0 4.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +QXRGOOONSJPVAX-UHFFFAOYSA-N O=C(c1ccc(O)cc1)c1cc(O)cc(O)c1 chembl_34 4.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +CITYIXBCOWKLKY-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N2CC(CCl)OC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PZLPUVYSLZYCNH-PHIMTYICSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H]4CC[C@@H](C3)N4C)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IPLAJADNEDKPLF-ZZWQQJSSSA-N CSC1OC(C(NC(=O)[C@H]2NCCCC2C)C(C)Cl)C(O)C(O)C1O chembl_34 5.0 [] [] [] gram-positive +XZPQATNBUFIEQS-PYWPDGAQSA-N CC[C@@H]1CCN(CCO)[C@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 6.0 [] [] [] gram-positive +ASBJGPTTYPEMLP-UWTATZPHSA-N N[C@H](CCl)C(=O)O chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZFEKBHICBSNETQ-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccc4c(C)csc34)C2SC1 chembl_34 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PZZPEPFSORISOI-DSGUHUTFSA-N C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1C chembl_34 4.5 [] [] ['Terpenoids'] gram-negative +ZNWBRTJHLRYCAO-ODTCYVLXSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(/C(C)=N/OC)c(O)oc3c2C)O[C@@](C)(CC=C)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +PYIHLHCPGXRKMP-UHFFFAOYSA-N CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CC1 chembl_34 1.0 1.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BYHQWLISKJXXAF-HNQUOIGGSA-N Clc1ccc(/C=C/c2cc(C3CCNCC3)[nH]n2)cc1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JYXCLNQXYKILKY-ZDUSSCGKSA-N COCC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CVAQZAKLVQJAQT-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +WTPPNSARDCVKJY-UHFFFAOYSA-N Cc1c(F)c(N2CC3CC2CN3)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RYMOANQPHXHEKC-KBPBESRZSA-N CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1Cl chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PHKTXJWTFNLRGU-WPRPVWTQSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +IKLWKDLOEJUBQB-QWRGUYRKSA-N CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +SJCQIKMJLOJSKF-PJDIMTDCSA-N O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H]2C(=O)OC3c4ccccc4C(O)[C@]32O[C@H]1c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PBNTZYCTNYCRCI-VFJBNAKUSA-N CC[C@@H]1CC[C@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)NC1 chembl_34 6.0 [] [] [] gram-positive +ASBJGPTTYPEMLP-REOHCLBHSA-N N[C@@H](CCl)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VUMRNUPUQAZDBX-VIFPVBQESA-N N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +YFENAMRHTREMCT-OTEWEPKOSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCNC(=O)OCOC(=O)C(C)C)NC(=O)[C@H](CCCCNC(=O)OCOC(=O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCNC(=O)OCOC(=O)C(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NFHSRXSGHDFJEV-UYHHSLQTSA-N CC(C)(C)OC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C chembl_34 5.0 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +MSXBGKLWWSGEOZ-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1.Cl chembl_34 1.0 1.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FJIVXDZFGWKNTM-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C(C)=O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DLKBSAVJNXOLJZ-SYZMQFJCSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(/C(C)=N\O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AXFMALNCJXGZTL-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C(N)=O)nn3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JMCDTJYBWVOZLZ-UHFFFAOYSA-N Clc1cccc(-n2nc(C3CCNCC3)cc2-c2ccc3ccccc3c2)c1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +IVPBPKGZSHMVDK-JSGCOSHPSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O chembl_34 6.5 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GUBCFGCLFONHKH-MMALYQPHSA-N C[C@H](N)C(=O)N[C@@H](CCl)C(=O)O.O=C(O)C(F)(F)F chembl_34 8.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GOIXVYZRJCJJPH-WSZWBAFRSA-N C#CC[C@H](NC(=O)[C@@H](N)CC#C)C(=O)O.O=C(O)C(F)(F)F chembl_34 6.0 4.5 [] [] [] gram-positive +VRABSQGTWJBIDV-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cc4sccc4s3)C2SC1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XLNCSTTZQXCUTA-OQANUIJZSA-M C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[N+]34CCC(CC3)CC4)[C@H](C)[C@H]12.[Na+] chembl_34 7.0 5.5 gram-positive +SEEHKTDKXHDIQU-UHFFFAOYSA-N CCc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Sc3cccc(C(=O)O)c3)nc(N)c12 chembl_34 5.0 [] [] [] gram-positive +MDQYGZGMCNPKNK-DFZUUQEWSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(/C(C)=N/OC)c(=O)oc3c2C)OC(CC)(CC)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +HUVDYGOUPLIWJC-UHFFFAOYSA-N CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCC(N)C5)c1c4n23 chembl_34 1.0 1.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ABFQNUGIUOCRCB-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(I)cn3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SJZORSJYTHEDBP-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(NC(=O)OC(C)(C)C)cn3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PXOQBIFCEDLPAV-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C#N)n3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +YQGHBUXZGIIJLQ-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DHKSCQGANIQUOH-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnnc3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Chromanes'] ['Alkaloids'] gram-positive +FBLHHVYNGQOVDT-BQYQJAHWSA-N Clc1cccc(-n2nc(C3CCNCC3)cc2/C=C/c2c(Cl)cccc2Cl)c1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +SSYSLEAKRYDKCZ-JDIBGTEISA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H]4C[C@]3(C)CN4)nc21.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NXOJOAXALLLORA-UHFFFAOYSA-N Cc1c(F)c(N2CCNCC2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OUMGZZYLPKYBPC-TYIJTUDGSA-N CN1[C@@H]2CC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1)C2.Cl.O chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HUBJRANTYSLGEN-UHFFFAOYSA-N CC1CC(=O)c2c(N3CCN4CCC3CC4)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl.O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QMLVECGLEOSESV-VXGBXAGGSA-N CN1C[C@H]2C[C@@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.5 7.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ODTGJWQWSINUSO-YSLRILATSA-N CO[C@@H]1[C@@H](O)[C@H]2OCO[C@H]2[C@H](O)[C@@H]1NC(=O)/C(C)=C\c1ccc(O[C@@H]2O[C@H](C(C)=O)[C@@H](O)[C@@H]2O)c(O)c1 chembl_34 5.5 [] [] [] gram-negative +XKFKUVBRRPRATO-BVFSRFBVSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(/C(C)=N/OC)c(=O)oc3c2C)O[C@@H](CC)[C@@H]1OC chembl_34 6.0 [] [] [] gram-positive +QCUXLIXRWIAMCU-LFDVIUHRSA-N CC1(C)C2CC[C@]3(C)OB(CC[C@H](NC(=O)CN)C(=O)O)O[C@]13C2 chembl_34 5.0 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +JJBMTUJJQREOPY-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccnn3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LWVASFVCIHXYAK-UHFFFAOYSA-N COc1cc(O)cc(C(=O)c2ccc(O)cc2)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +ALBQZTRBACOZBI-UHFFFAOYSA-N c1ccc2cc(-c3cc(C4CCNCC4)n[nH]3)ccc2c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WGWILOYMSRGNMG-UHFFFAOYSA-N CC(C)c1ccc(N2CC(CCl)OC2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IMUUUXGMEIYBNX-UHFFFAOYSA-N C[S+]([O-])c1ccc(N2CC(CO)OC2=O)cc1 chembl_34 4.0 gram-positive +XRHNHEDBBLMGJL-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(S(N)(=O)=O)cc2)C(=O)O1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +FJIMMYKVKPQXGT-LBPRGKRZSA-N CC(=O)c1ccc(N2C[C@H](CNC=O)OC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AXKQBCNRLIDXKR-MWLCHTKSSA-N Cc1c(F)c(N2C[C@H]3C[C@@H]2CN3)nc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +FMOFSJBCMMQOMJ-RBDSIQFVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc[n+](C)cc3)[C@H](C)[C@H]12 chembl_34 6.5 5.5 gram-positive +MYMHLZSTHCAMSX-ILHMULNCSA-M CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CC3C=CC(=O)O3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 5.5 6.0 gram-negative +LWJYZGNRASDCSZ-IWKKHLOMSA-N CCN1[C@H](C)CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C[C@@H]1C.Cl chembl_34 1.0 1.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QYYZNAWIXBAASH-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(N)n3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CJSYBLMJOCNMCF-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C#N)nn3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 gram-positive +KPHUACXXKHOGTE-BQYQJAHWSA-N Clc1cccc(-n2nc(/C=C/c3c(Cl)cccc3Cl)cc2C2CCNCC2)c1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +QPXCTJMLKKNYGA-UHFFFAOYSA-N CSc1ccc(N2CC(CO)OC2=O)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KGOCZJDEULDSHU-AWEZNQCLSA-N CC(=O)c1ccc(N2C[C@H](CNC(=O)C3CC3)OC2=O)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZSZLMNHKBXQBRC-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BLTOUIJEKRIANI-GHMZBOCLSA-N CN1C[C@H]2C[C@@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 7.0 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RXNPYCDSLNMWIH-IOOZKYRYSA-N C[C@@H]1[C@H]2C[C@H](CN2)N1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C.Cl chembl_34 7.0 6.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BUZDSVLSXXVTJF-QWRGUYRKSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2c(F)c(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O chembl_34 6.5 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MZXJFGRQQQDFKM-TXEJJXNPSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H]4CC[C@@H](C3)N4C)cc21 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +AOLWWRHIGKZOTC-GEMLJDPKSA-N C#CC[C@H](NC(=O)[C@H](C)N)C(=O)O.O=C(O)C(F)(F)F chembl_34 6.0 [] [] [] gram-positive +HGTJEBMFJHAWCI-ZDUSSCGKSA-N CNC(=O)c1cnn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NDGLBEXXAOLMOO-CATAHAEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(/C(C)=N\O)nn3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LGUDEOQQMPIYRQ-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C(N)=O)n3)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IKMGQHDLFFRXTD-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ncnn3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SLKUQGFJSJAACW-UHFFFAOYSA-N Cc1c(F)c(N2CC3CCC2CN3)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +XHBKSVZAJLCLRB-LBPRGKRZSA-N Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +AKLKDHLCSQCLFE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CC4CC3CN4)c(F)cc2c1=O chembl_34 6.5 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +UBGCCYGMLOBJOJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3CC4)cc21 chembl_34 6.5 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OFSJJQLAWXQUJI-KIBODGPISA-N CCCC[C@H]1CCN[C@@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 5.0 [] [] [] gram-positive +VPSCMXLSWNEVDQ-ZMARKWHASA-N CSC1OC(C(NC(=O)[C@@H]2CCCCN2)C(C)Cl)C(O)C(O)C1O chembl_34 5.0 [] [] [] gram-positive +IMWYOVWCWJXTBN-ZILJDAMMSA-N CSC1OC(C(NC(=O)[C@@H]2CCCCN2C)C(C)Cl)C(O)C(O)C1O chembl_34 5.0 [] [] [] gram-positive +YRHQNFGQUUVTRZ-HIAZDOBYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(C(N)=O)cc3)[C@H](C)[C@H]12 chembl_34 6.5 6.0 gram-positive +ILFBXCKDQRUAHN-CEWUFGKUSA-M CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C3\C=C(C)C(=O)O3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 6.0 gram-positive +FVDOGXWGMXTSMC-UHFFFAOYSA-N CCc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Oc3ccc4c(O)c(NC(C)=O)c(=O)oc4c3)nc(N)c12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RBKFMAWKZUHSHN-QJZTVDBMSA-N COC(=O)[C@H](CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C)NC(=O)OCc1ccccc1 chembl_34 4.0 4.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +QTFDMDIOPXSABU-LBPRGKRZSA-N COc1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)n1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZAJMJAPCZDTFBW-NSHDSACASA-N CNC(=O)c1cn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)nn1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZKRHDUWZBXCMKY-KAECKJJSSA-N CN1[C@@H]2CCC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2.Cl chembl_34 6.5 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SJCQIKMJLOJSKF-RECADABPSA-N O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H](c2ccccc2)O[C@@]23[C@@H](O)c4ccccc4[C@@H]2OC(=O)[C@@H]13 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BXIVTTAAVOFUBM-DSDUWFPTSA-N CCCCCC[C@@H]1CCN[C@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 8.0 [] [] [] gram-positive +VTGDFEABLCWPJW-LXCRLJGXSA-M C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/Cn3cc[n+]4ccccc34)[C@H](C)[C@H]12.[Na+] chembl_34 7.0 6.0 gram-positive +ZIDVFPVWTSVMNN-ZGWQWDMCSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/COC(N)=O)[C@H](C)[C@H]12.[Na+] chembl_34 7.0 5.5 gram-positive +JDCZFXMUTMYEHJ-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GTUBRVXIOOUIKJ-XLYNVKOHSA-N CO/N=C/c1cn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)nn1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AUZTWHZPRDVBSL-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnnn3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AJGGWPPSRYXUGL-GSBNXNDCSA-L COc1cc(/C=C\c2ccc(OP(=O)([O-])[O-])cc2)cc(OC)c1.[Na+].[Na+] chembl_34 4.0 5.0 4.0 gram-negative +RNTCGLUWIFRHHC-STQMWFEESA-N CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ALRZZABRVIYCNY-BETUJISGSA-N CN1[C@@H]2CC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 chembl_34 7.0 6.5 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HCRNJXIEMBGDLV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCN4CCC3CC4)c(F)cc2c1=O chembl_34 7.0 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VCOUHOQKYYYKQQ-BETUJISGSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H]4CCC[C@@H](C3)N4C)cc21 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +VUXIUSIBIPDYSR-TVRZWJSOSA-N CC[C@@H]1CCN(C)[C@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 7.0 [] [] [] gram-positive +ZICXUWQPVOZNHU-UHFFFAOYSA-N COc1ccc(C(=O)c2cc(OC)cc(OC)c2)cc1 chembl_34 4.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +FTZXTNCXBHNABN-JDIBGTEISA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@]4(C)C[C@@H]3CN4)nc21.Cl chembl_34 6.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +HCLSNBWSHOJGHB-UHFFFAOYSA-N Cc1c(F)c(N2CC3CCC2CN3)nc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NKLHCAMEDLPPFU-TXEJJXNPSA-N CN1[C@@H]2CC[C@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1Cl)C2 chembl_34 6.0 6.5 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +IYSFFCMYORSLNB-PHIMTYICSA-N CN1[C@@H]2CC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C)C2 chembl_34 6.5 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WQCGCCQGNUCOJN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCCC3C4)c(F)cc2c1=O chembl_34 7.0 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +JMTRETSMUZMYSV-JTQLQIEISA-N N[C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +PEWGPSLZPXEPGN-VIFPVBQESA-N N[C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +HHPJXWDHFALHCL-XHYSUTJLSA-N C=CCOc1c(F)cc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)c(F)c1O chembl_34 4.0 [] [] ['Terpenoids'] gram-negative +KZLWAMVQBQRSIR-DFZUUQEWSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(/C(C)=N/OC)c(O)oc3c2C)OC2(CCCC2)[C@@H]1OC chembl_34 7.0 [] [] [] gram-positive +RDVHTKUNLQJSNG-JHXUIPSISA-N CNC(=O)CNC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C chembl_34 5.0 5.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +ZSYUXFYWUGLFGN-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C#C[Si](C)(C)C)cn3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +SOCJNJZQIXTPFK-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(NC(C)=O)n3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KLRKMWCWWPXOLF-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(OC(C)=O)n3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BVHFJVHLJTXLKO-JQVUQCBUSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(/C=N/O)nn3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSYCBBLBMFMJBO-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ncc(C#N)n3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 gram-positive +VRWZPGHWWXLUNF-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cncn3)c(F)c2)C(=O)O1 chembl_34 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FWAIYTICFNBOCD-UHFFFAOYSA-N Clc1cccc(-n2nc(C3CCNCC3)cc2-c2ccc(Oc3ccccc3)cc2)c1 chembl_34, spark 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZAEPGMOWWSWNQU-UHFFFAOYSA-N CC(=O)c1ccc(N2CC(CO)OC2=O)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RCQBEOVDMHEBKF-AWEZNQCLSA-N CC(=O)c1ccc(N2C[C@H](CNC(=O)OC(C)(C)C)OC2=O)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VYGGBXRIQQJGFO-ZDUSSCGKSA-N CC(=O)c1ccc(N2C[C@H](CNC(=O)CC#N)OC2=O)cc1 chembl_34 5.0 gram-positive +KYAVKPXIGLXUPY-LBPRGKRZSA-N CN[C@H]1CCN(c2nc3c(c(C)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PXIFXFKXRUPRNO-KBPBESRZSA-N CN1C[C@@H]2C[C@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +OCPHEJSKKMHBEG-RYUDHWBXSA-N CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F chembl_34 6.5 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FAVYHRZNFURLMP-PHIMTYICSA-N CN1[C@@H]2CC[C@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c1F)C2 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BIZLICKRCDETKA-PZORYLMUSA-N CN1C2CC[C@@H]1CCN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3CCF)C2 chembl_34 6.0 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FKTYNDUTDZWGMO-UHFFFAOYSA-N CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3CC4)cc21 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MVBRZMIGJMZXKR-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc4sccc4c3)C2SC1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +INDFCFXNRUHZSG-OERZIJFLSA-M CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+] chembl_34 6.0 6.0 gram-positive +VBPUSKHPGUIHRW-UHFFFAOYSA-N CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1.Cl chembl_34 1.0 1.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FDZUVCLEUXLHME-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(NC(C)=O)cn3)c(F)c2)C(=O)O1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OOYLXPZXVBWFLD-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(NS(C)(=O)=O)n3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ITXLERDKFZOJPO-QWRGUYRKSA-N CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +DYRLCUDRTWYEHX-KBPBESRZSA-N CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HBJOXQRURQPDEX-BPXNWZQGSA-N CC[C@H]1CCN[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1 chembl_34 4.0 [] [] [] gram-positive +UCUCCVBKIMZENF-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cccc4sccc34)C2SC1 chembl_34 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JJMMXMWXJMZMRY-ZQLKHVMSSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/CSc3nncs3)[C@H](C)[C@H]12.[Na+] chembl_34 7.0 5.0 gram-positive +RSZFMBZHJXMSSG-ZKVKIDQDSA-N C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)c(F)c1 chembl_34 5.5 [] [] [] gram-negative +AMNJPCHCWIDSAG-FXLVRQFMSA-M CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+] chembl_34 6.0 6.0 gram-positive +TULXDRGRRJHKPA-XKHSHOBTSA-N C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)c(F)c1F chembl_34 5.0 [] [] [] gram-negative +MFPPNLKSOIKQDE-YBAOBPEKSA-N CO/N=C\c1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BKRIBYFSJUKDAW-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(CO)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HDDDPJMDHFHHLG-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C(F)(F)F)n3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NJYRINFVAYVNOI-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C#N)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +YGROSHHQSAIRSM-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C=O)n3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LHEQNKZOJRYLMW-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(N)n3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QVGBKORPXBAJTM-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-n3nnc(C#N)n3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +SGFYGQKZADTNPG-UHFFFAOYSA-N CC(C)c1ccc(N2CC(CO)OC2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OTLLXROPAHTAFX-UHFFFAOYSA-N CCC1CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LOEBDBWOTLHBKD-LBPRGKRZSA-N COC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CTGDANKJSNRZKY-ZDUSSCGKSA-N CC(=O)c1ccc(N2C[C@H](CNC(=O)CSC#N)OC2=O)cc1 chembl_34 4.0 gram-positive +FSFABDPINDVJIX-UHFFFAOYSA-N CCc1c(F)c(N2CCNCC2)nc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KNHLHFDFFDCJJR-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CC3CN4)nc21 chembl_34 7.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XRMLZWKZNNQKIP-AAEUAGOBSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2c(F)c(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O chembl_34 6.5 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YQXQKUZZGNMTLR-JHJMLUEUSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H]4CCC(C3)N4C)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FJWKRSUVHKMSSF-JTDNENJMSA-N CN1C2CC[C@@H]1CCN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 chembl_34 6.0 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BSANRFVFCNMTII-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3CC4)cc21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SULFTSQLZCQTMK-UHFFFAOYSA-N CCc1ccc(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)nc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JXLHPQYBJYILQR-YLCXCWDSSA-M COP(=O)(OC)OC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1.[Na+] chembl_34 6.0 4.0 gram-positive +PXCRISZFBWBEHI-MFKMUULPSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(OP(=O)(O)O)CC[C@H]12 chembl_34 4.0 [] [] [] gram-positive +MDAFCYOLALHVOF-QEWQBHSESA-N CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)C)[C@H](C)C2[C@@H]([C@@H](C)O)C(=O)N12 chembl_34, spark 5.0 5.5 [] [] [] gram-negative +FQPJHOFHTZIPIE-VJFLRXNZSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(=O)c(/C(C)=N/OC)c(O)oc3c2C)OC2(CCCCC2)[C@@H]1OC chembl_34 6.5 [] [] [] gram-positive +HYNJHFYBNHVNKB-PHIMTYICSA-N C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C[C@H](C)N1C chembl_34 1.5 1.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JZIBXFNQTQFMOQ-ZDUSSCGKSA-N N[C@H]1CCN(c2nc3c(c(-c4ccccc4)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KEBJQXZIQGPXAM-VIFPVBQESA-N CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)nc21 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +HQUQHIFQRKPXQT-PZORYLMUSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H]4CCC(C3)N4C)cc21 chembl_34 6.0 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FDTFTAPRLVHJQS-QWRGUYRKSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4C[C@H]3CN4C)cc21 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +GOIXVYZRJCJJPH-UHFFFAOYSA-N C#CCC(N)C(=O)NC(CC#C)C(=O)O.O=C(O)C(F)(F)F chembl_34 5.0 [] [] [] gram-positive +COQJJNDNCLJATO-XKAARJIMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)[C@H](C)[C@H]12 chembl_34 5.0 6.0 gram-negative +NJJVXNXHDQKGBB-HZFNMTFBSA-M CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C3CCC(=O)O3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +HGQNBUVRCXPUPY-SYZFGPMRSA-N C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1Cl chembl_34 6.0 [] [] [] gram-negative +YUTLOFKNYFSWNW-UHFFFAOYSA-N Cc1cc(C2CCC2)nc2c(C3CCC3)cccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FWBWFAIOWVGAMX-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(CCCNS(C)(=O)=O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IDAGFWOQXHEQQA-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(NC(=O)CO)n3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IHVRWFJGOIWMGC-IHWYPQMZSA-N COc1ccc(/C=C\c2cc(O)cc(O)c2)cc1 chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LRXVJIYZBFVGAM-NSHDSACASA-N CC(=O)c1ccc(N2C[C@H](CNC(=O)C(Cl)Cl)OC2=O)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CRZVDAXZBZHDKM-XIFXGDJFSA-N Cc1c(F)c(N2C[C@H]3C[C@@H]2[C@H](C)N3)nc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OJLOSIZWHIEZGO-GJZGRUSLSA-N CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XFERKKRSAVPAIW-HIAZDOBYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(C(N)=O)c3)[C@H](C)[C@H]12 chembl_34 6.5 6.0 gram-positive +OPORFKICZPKYPO-SYZFGPMRSA-N C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F chembl_34 5.0 [] [] ['Terpenoids'] gram-negative +YQYJSBFKSSDGFO-ATPAHKMZSA-N CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(/C)C(=O)N[C@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O chembl_34 5.5 [] [] ['Terpenoids'] gram-negative +LVFXNIDNAPLSFY-UHFFFAOYSA-N Cc1cc(C2CCCC2)nc2c(C3CCCC3)cccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CSALMZYNSGMYFM-UHFFFAOYSA-N CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCCC5)c1c4n23 chembl_34 2.0 1.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FKMYMZNMQJKJBM-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C(N)=O)c3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KXRVJCIGJNKPLO-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(CO)nn3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GSMFOFQUAAJWOS-UHFFFAOYSA-N CC(=O)c1ccc(N2CC(CF)OC2=O)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZIGZFDKEVMOHIL-UHFFFAOYSA-N CC(=O)OCC1CN(c2ccc(C(C)C)cc2)C(=O)O1 chembl_34 4.0 [] [] [] gram-positive +DKFBGKMEHSFZMP-UHFFFAOYSA-N [N-]=[N+]=NCC1CN(c2ccc(S(N)(=O)=O)cc2)C(=O)O1 chembl_34 4.0 gram-positive +USRNNRPQDCVZEM-YFYDJDKWSA-N Cc1c(F)c(N2C[C@H]3C[C@@H]2[C@H](C)N3)nc2c1c(=O)c(C(=O)O)cn2C(C)(C)C.Cl chembl_34 6.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SKYPQEVVXGJKIJ-NSHDSACASA-N Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +ZNZXELIYKDHAJA-TXEJJXNPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H]4CC[C@@H](C3)N4C)cc21 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +MXCBJHGKCMDCBW-FYPKGCJUSA-N CN1[C@@H]2CC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3CCF)C2.Cl.O chembl_34 6.5 6.5 [] [] ['Alkaloids'] gram-positive +RCSWHNGBTAWEOG-UHFFFAOYSA-N Cl.O.O=C(O)c1cn(CCF)c2c(F)c(N3CCN4CCC3CC4)c(F)cc2c1=O chembl_34 6.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VNJFQBYWMLZTAF-CVLQQERVSA-M CCOP(=O)(OCC)OC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1.[Na+] chembl_34 6.5 4.0 gram-positive +QXEYKECJAQHXEF-KLZLNBGNSA-M C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +NGSRLTSVOTUMKD-SYZFGPMRSA-N C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1O chembl_34 6.0 [] [] ['Terpenoids'] gram-negative +FAEBRTCOCOGVKG-ZKRDSGCTSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCNC(=O)OCOC(=O)C(C)C)NC(=O)[C@H](CCCCNC(=O)OCOC(=O)C(C)C)NC(=O)[C@H](CC(=O)NC(C)(C)CC)NC(=O)[C@@H](CCNC(=O)OCOC(=O)C(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WLJBIWDQNAUTRN-CVSMEWGSSA-N C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(/C(C)=N/OC)c(=O)oc3c2C)O[C@@](C)(CC)[C@@H]1OC chembl_34 7.0 [] [] [] gram-positive +MLXVOYKUSVWVGA-AWEZNQCLSA-N CCCC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AHPALVNYJYICFF-WPRPVWTQSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O chembl_34 6.5 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QMLVECGLEOSESV-RYUDHWBXSA-N CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 6.5 7.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +DNAXUNDJODJIIN-UHFFFAOYSA-N CCCCCCc1ccnc(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UHDFVABIAAPQGX-XXUDKVLZSA-N CCCCCCCC[C@@H]1CCN[C@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 7.0 [] [] [] gram-positive +INBIJPPNCZWDIE-UHFFFAOYSA-N O=C(NC(CO)C(F)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl chembl_34 4.0 gram-negative +HIUHAGVWQCOJDC-FLLDYWLVSA-N C/C(=C\C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C)C[n+]1ccccc1 chembl_34 7.0 6.0 gram-positive +QTDQKELTOJQJKE-SYZFGPMRSA-N C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1N chembl_34 6.0 [] [] [] gram-negative +OCBHCPGJITZKAI-UHFFFAOYSA-N Nc1nc(Sc2cccc(C(=O)O)c2)nc2c(-c3ccc(Cl)c(Cl)c3)cnn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WCMQWSMIIZRGAE-FCXHOERTSA-N CNC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C chembl_34 4.0 4.0 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +INTOODKEGFGVES-UHFFFAOYSA-N CNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1 chembl_34 1.0 1.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZUDFSSWEJQXWDE-UHFFFAOYSA-N c1ccc(Oc2ccc(-c3cc(C4CCNCC4)n[nH]3)cc2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WBVHUFGFUWVDDA-UHFFFAOYSA-N CS(=O)(=O)c1ccc(N2CC(CN=[N+]=[N-])OC2=O)cc1 chembl_34 5.0 gram-positive +DQNJJEMONGLEMW-NZGXPBOUSA-N C[C@@H]1N[C@@H]2C[C@H]1N(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C(C)(C)C)C2.Cl chembl_34 7.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AAWPEBWRUYSNEA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN4CCCC3C4)cc21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +SPUOYUDSUBQWPK-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN4CCCC3C4)c(F)cc2c1=O chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SJMOHJFCZHUNAC-NJYVYQBISA-N O=C1[C@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 chembl_34 4.0 [] [] [] gram-positive +PBNTZYCTNYCRCI-DJYYXHNQSA-N CC[C@H]1CC[C@@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)NC1 chembl_34 6.0 [] [] [] gram-positive +NGHQNBJALRQPNN-GEMLJDPKSA-N CCC[C@H](N)C(=O)N[C@@H](CCl)C(=O)O.O=C(O)C(F)(F)F chembl_34 7.5 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JBVRFSABBMBGGN-GGMQGACSSA-N CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](NC(=O)/C(C)=C\c2ccc(O[C@@H]3O[C@H](C(C)=O)[C@@H](O)[C@@H]3O)c(O)c2)[C@@H](O)[C@@H]1OC chembl_34 4.0 [] [] ['Carbohydrates'] gram-negative +LLAUDDVHZOQDEO-UHFFFAOYSA-N CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCSCC5)c1c4n23 chembl_34 2.0 1.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GEUNXDRAMBSLSX-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cccc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AHIDLNLXWGYYIZ-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(NC(=O)OC(C)(C)C)n3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OYHRFPCSCUKHFQ-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C=O)nn3)c(F)c2)C(=O)O1 chembl_34 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WURHCSQBBXVNMU-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-n3nnc(C=O)n3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RBVNTDSGARDKGG-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C)n3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QRMMKKQYECVULG-ZDUSSCGKSA-N CC(=O)c1ccc(N2C[C@H](CNC(=O)N(C)C)OC2=O)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ASILTIBOLNLADA-UHFFFAOYSA-N Cc1c(F)c(N2CCNCC2)nc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +QJGCUBGUKRNCOW-UUDMRDLCSA-N C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1CO chembl_34 4.0 [] [] ['Terpenoids'] gram-negative +YFSJMOLXEMVXGV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3CC4)c(F)c21.Cl.O chembl_34 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VLWIEOSVEUMGDQ-OIMNJJJWSA-N Cc1ccc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)c1 chembl_34 6.5 6.5 gram-positive +ZABFYSDYBGQROU-SYZFGPMRSA-N C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1Br chembl_34 5.0 [] [] ['Terpenoids'] gram-negative +CRAGJIPYTWTOIQ-QEWQBHSESA-N CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)(C)C)[C@H](C)C2[C@@H]([C@@H](C)O)C(=O)N12 chembl_34, spark 5.0 6.0 [] [] ['Amino acids and Peptides'] gram-negative +DZUFZTWIFVPYII-WVFFAVMRSA-N C=CCOc1c(F)cc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F chembl_34 5.0 [] [] ['Terpenoids'] gram-negative +JTHYLLDLECCIGA-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(CCCO)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LMUYSOZBLPXGBM-UHFFFAOYSA-N C[S+]([O-])c1ccc(N2CC(CCl)OC2=O)cc1 chembl_34 4.0 gram-positive +XBOUAGGPJAGHFJ-AWEZNQCLSA-N CC(=O)NCC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +HARKKFDJIMGAFT-JTQLQIEISA-N Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UZLAQQCANIVFID-UHFFFAOYSA-N Cl.O.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JYHSBKCAQBHBAP-VFDXECNZSA-N CCCCCC[C@@H]1CCN(C)[C@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 7.0 [] [] [] gram-positive +HBJOXQRURQPDEX-MHXMMLMNSA-N CC[C@@H]1CCN[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)C1 chembl_34 7.0 7.0 [] [] [] gram-positive +BRIXKPONTJDKNO-GNVLWMSISA-N C#CCC(N)C(=O)N[C@@H](C)C(=O)O.O=C(O)C(F)(F)F chembl_34 5.0 [] [] [] gram-positive +QXEYKECJAQHXEF-FCHKYLNPSA-M C[C@]1(/C=C\C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +HXPBOCOWAJWKKX-ANKHQVPMSA-M CC(=O)OC(C)OC(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+] chembl_34 5.0 6.0 gram-negative +RRDCMZROZBOIKN-IKGUOQSDSA-N CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OC(C)OC(C)=O)[C@H](C)C2[C@@H]([C@@H](C)O)C(=O)N12 chembl_34, spark 5.5 5.5 [] [] ['Amino acids and Peptides'] gram-positive +IQWAFKODDRXDEP-FCXHOERTSA-N COC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C chembl_34 5.5 4.5 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +JFHXHXHAEOMQFY-UGGKNOJYSA-N CC(C)(C)OC(=O)NCCCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C chembl_34 5.0 ['Carane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +KJXBJLNJGUCQFH-AWEZNQCLSA-N COC(=O)c1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PNLNFJVPQDLGEZ-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UKCBWRGPXGMDDG-UHFFFAOYSA-N CS(=O)(=O)c1ccc(N2CC(CCl)OC2=O)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JLWLBJXFUNHJPI-UHFFFAOYSA-N CS(=O)(=O)c1ccc(N2CC(CO)OC2=O)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QVDDLNAGDYFFOJ-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N2CC(CO)OC2=O)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CXWGCDPDXIICDE-CJFXAZPISA-N Cc1c(F)c(N2[C@H]3CN[C@H](C3)[C@@H]2C)nc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SJCQIKMJLOJSKF-JMKVLMKQSA-N O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H](c2ccccc2)O[C@@]23[C@H](O)c4ccccc4[C@@H]2OC(=O)[C@@H]13 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RDUDGDPTEQRJME-CYJAZMFCSA-N CSC1OC(C(NC(=O)[C@H]2CC3CCN2CC3)C(C)Cl)C(O)C(O)C1O chembl_34 4.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +HZOSHLFQZJIYFX-TVRZWJSOSA-N CCC[C@@H]1CCN[C@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 6.0 [] [] [] gram-positive +ASHMFMVNXDZCCZ-ZILJDAMMSA-N CSC1OC(C(NC(=O)[C@@H]2CCCCCN2)C(C)Cl)C(O)C(O)C1O chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +UYXGFDUAODLVOF-HIAZDOBYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(N)c3)[C@H](C)[C@H]12 chembl_34 6.5 6.5 gram-positive +LHKXGHNWQIKZII-BYPYZUCNSA-N COC(=O)[C@@H](N)CCB(O)O chembl_34 5.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DPEWRRUQLFWPTO-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(Cl)n3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QOVOBEQFFQZNKM-UHFFFAOYSA-N c1ccc(Cn2nc(C3CCNCC3)cc2-c2ccc(Oc3ccccc3)cc2)cc1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +OGHGCRTYCSYYGT-UHFFFAOYSA-N CCCC(=O)OCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VZQZOSCGVKLCLS-UHFFFAOYSA-N CC(=O)c1ccc(N2CC(COS(=O)(=O)c3ccc(C)cc3)OC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QZXGEWNPFNIURY-NSHDSACASA-N CC(=O)c1ccc(N2C[C@H](CNC(N)=O)OC2=O)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +CXWGCDPDXIICDE-JOCNCMMXSA-N Cc1c(F)c(N2[C@H]3CN[C@H](C3)[C@H]2C)nc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl chembl_34 8.0 6.5 [] [] ['Alkaloids'] gram-positive +URMPNTFAJSVTGR-JTQLQIEISA-N Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2C(C)(C)CF chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AXKQBCNRLIDXKR-UHFFFAOYSA-N Cc1c(F)c(N2CC3CC2CN3)nc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +XZQSKBRXRFVIKY-VIFPVBQESA-N CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC[C@H](N)C3)nc21 chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +VTYVHHJYNIITAP-UHFFFAOYSA-N Cc1c(F)c(N2CCNCC2)nc2c1c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +IPLAJADNEDKPLF-OJHBZIRUSA-N CSC1OC(C(NC(=O)[C@@H]2NCCC[C@@H]2C)C(C)Cl)C(O)C(O)C1O chembl_34 5.0 [] [] [] gram-positive +DGYHPLMPMRKMPD-SCSAIBSYSA-N C#CC[C@@H](N)C(=O)O chembl_34 4.0 [] [] [] gram-positive +PHKIPFQRBNAQHH-XRBFSRGNSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3ccc[n+](C)c3)[C@H](C)[C@H]12 chembl_34 7.5 6.0 gram-positive +XUBGGMQPGQRZMO-NMPULWQSSA-N C=CCOc1ccc(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1 chembl_34 4.5 [] [] [] gram-negative +ZRJJMZPCLVORJB-QMMMGPOBSA-N N[C@H]1CCN(c2cc(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +AJVYQYIKEUTMDO-UHFFFAOYSA-N CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCC(O)C5)c1c4n23 chembl_34 2.0 1.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LYGJAQLWHYPFBZ-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1C chembl_34 2.0 1.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SGHLSPGSRSXDJF-UHFFFAOYSA-N CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1C chembl_34 1.0 1.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CKCYDNYCUMDJJV-AWEZNQCLSA-N CC(=O)c1ccc(N2C[C@H](CNC(=O)C(C)C)OC2=O)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RXNPYCDSLNMWIH-NZGXPBOUSA-N C[C@H]1[C@H]2C[C@H](CN2)N1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C.Cl chembl_34 6.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NEHORRHHUXEYSY-UHFFFAOYSA-N Cl.O.O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O chembl_34 7.0 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +NJMDMMWKJNQCNK-UHFFFAOYSA-N CSC1OC(C(NC(=O)c2ccccn2)C(C)Cl)C(O)C(O)C1O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MNEKATNCWUDWON-ZWNOBZJWSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CNc3cccs3)[C@H]2SC1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LASDSDFCTNVDRI-OMGFJCNHSA-M C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/CSc3cc[n+](C)cc3)[C@H](C)[C@H]12.[Na+] chembl_34 7.0 6.0 gram-positive +RRLPWVAOADJVLF-UEDLQCFHSA-M CO/N=C/[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +RKRSUGIVHZKRDS-UNQAORIBSA-N CO[C@@H]1[C@@H](O)[C@@H](NC(=O)/C(C)=C\c2ccc(O[C@@H]3O[C@H](C(C)=O)[C@@H](O)[C@@H]3O)c(O)c2)[C@@H](O)[C@@H]2OCO[C@H]12 chembl_34 4.5 [] [] [] gram-negative +HMAGOFLZFHPUPJ-UHFFFAOYSA-N CCCCNC(=O)Nc1c(O)oc2cc(Oc3nc(N)c4c(CC)nn(-c5cc(Cl)cc(Cl)c5)c4n3)ccc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YGGGMRJGDRFMIN-UHFFFAOYSA-N CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCNCC5)c1c4n23 chembl_34 1.0 1.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ANKSMUOKEFMQID-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 chembl_34 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VLEUZFDZJKSGMX-ARJAWSKDSA-N COc1cc(/C=C\c2ccc(O)cc2)cc(OC)c1 chembl_34 4.5 5.0 4.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PRDPXWKTNQVCBR-IEVLMUJJSA-N C[C@@H]1N[C@@H]2C[C@H]1N(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2.Cl chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +BVMNCVGZGHZACI-UWVGGRQHSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4C[C@H]3CN4)cc21 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JWSWLDIIEXOQIH-UHFFFAOYSA-N CCc1ccnc(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)c1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FHXFSPPQJBQFBP-TVRZWJSOSA-N CSC1OC(C(NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)C(C)Cl)C(O)C(O)C1O chembl_34 6.0 [] [] [] gram-positive +BRIXKPONTJDKNO-GEMLJDPKSA-N C#CC[C@H](N)C(=O)N[C@@H](C)C(=O)O.O=C(O)C(F)(F)F chembl_34 6.0 [] [] [] gram-positive +DRNHQKOSAXWVCX-LSTOSFGNSA-M C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +PCYRQQOYBAIXSI-IVYMTVJHSA-N CO[C@@H]1[C@H](NC(=O)/C(C)=C\c2ccc(O[C@@H]3O[C@H](C(C)=O)[C@@H](O)[C@@H]3O)c(O)c2)[C@H](O)[C@@H](O)[C@H]2OCO[C@H]21 chembl_34 5.0 [] [] [] gram-negative +BUHLYXRGSCMHTQ-UHFFFAOYSA-N COc1ccc(C(=O)c2cc(O)cc(OC)c2)cc1 chembl_34 4.0 4.0 4.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +HTVUUODASFLHMV-UHFFFAOYSA-N CC1CN(c2ccc(C(C)C)cc2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KXZOFYFZUVMFSQ-TXEJJXNPSA-N CN1[C@@H]2CC[C@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2 chembl_34 6.0 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CZCIVPXIPPLIFB-JHJMLUEUSA-N CN1C2CC[C@@H]1CCN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C)C2 chembl_34 6.0 5.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OOZPJZGRKKKCLH-JNZORKFYSA-N CSC1OC(C(NC(=O)[C@@H]2CCN2)C(C)Cl)C(O)C(O)C1O chembl_34 5.0 [] [] [] gram-positive +SOAOIQDPIOFJOD-RBDSIQFVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cccc[n+]3C)[C@H](C)[C@H]12 chembl_34 6.0 5.0 gram-positive +GLKWDWHMSRGWMX-NBRDTFIYSA-N CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OC(C)OC(=O)C(C)(C)C)[C@H](C)C2[C@@H]([C@@H](C)O)C(=O)N12 chembl_34, spark 5.0 6.0 [] [] ['Amino acids and Peptides'] gram-negative +RBFLQDWHXMAJDL-FBMBYSTDSA-N C=CCOc1cc(F)c(/C=C(/C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F chembl_34 5.5 [] [] ['Terpenoids'] gram-negative +XWXKPRXCAKXAEW-NSHDSACASA-N COC(=O)c1cn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)nn1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +INDBEAWZLMFYQL-UHFFFAOYSA-N COc1cc(OC)cc(C(O)c2ccc(O)cc2)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CRZVDAXZBZHDKM-NBNIZATLSA-N Cc1c(F)c(N2C[C@H]3C[C@@H]2[C@@H](C)N3)nc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +DGIVZRNPTBKGER-UHFFFAOYSA-N Cl.O.O=C(O)c1cn(CCF)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O chembl_34 6.5 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BXIVTTAAVOFUBM-AEOADFRFSA-N CCCCCC[C@H]1CCN[C@@H](C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1 chembl_34 6.0 [] [] [] gram-positive +YGHVNBFLZSDRRP-GEMLJDPKSA-N C#CC[C@H](NC(=O)[C@@H](N)CCl)C(=O)O.O=C(O)C(F)(F)F chembl_34 6.0 6.0 [] [] [] gram-positive +MCAHSYHMNWDXTI-TWLCHSRISA-N CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)C2[C@@H]([C@@H](C)O)C(=O)N12.Cl chembl_34 5.5 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CCAOIMOPQQHQNU-UHFFFAOYSA-N CCCCc1cc(C)c2cccc(CCCC)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KSYFGBKMRXVJSG-VKHMYHEASA-N N[C@@H](CCB(O)O)C(=O)O chembl_34 5.5 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GFJARXIJZLTSOY-KRWDZBQOSA-N CCOC(=O)CCc1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBOXZJIHXAFKLU-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(=O)[nH]3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NXLFQQYOFYZUJO-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C#N)n3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +ULMJJZHWFJYIMM-ONEGZZNKSA-N COc1ccc(/C=C/c2cc(O)cc(OC)c2)cc1 chembl_34 5.0 5.0 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +LPPGFKVJKOFPBL-UHFFFAOYSA-N Cn1nc(-c2ccc(OCc3ccccc3)cc2)cc1C1CCNCC1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DQNJJEMONGLEMW-IOOZKYRYSA-N C[C@H]1N[C@@H]2C[C@H]1N(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C(C)(C)C)C2.Cl chembl_34 6.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BBYVNRLCDGQARF-VIFPVBQESA-N Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +LVMWCYJZLPCLKD-VIFPVBQESA-N CCc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XBGYOIHVGZOFNM-UHFFFAOYSA-N Cc1c(F)c(N2CC3CC2CN3)nc2c1c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 7.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HNRPVCVMSUWGFO-RYUDHWBXSA-N CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1Cl chembl_34 6.5 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SJGJCJLSSXJWOR-LBPRGKRZSA-N CCCCC[C@H](C)COC(=O)c1ccncc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MLQYZMZKJYEWKN-UHFFFAOYSA-N CCOCCCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QYWGTQYRIABCOL-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCN3CCCCC3)n2)o1 chembl_34 5.0 [] [] [] gram-negative +AHJGERUOYGVKLB-WKIKZPBSSA-N CCOC(=O)c1sc(N(C)CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC)c4csc(N)n4)C3SC2)[n+](C)c1C chembl_34 6.0 7.0 gram-negative +KJZSEFINEDSABL-UHFFFAOYSA-N Cl.S/C(=N\CCN1CCCC1)c1cccnc1S chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +MHXPWZDPCOXTHK-UHFFFAOYSA-N Cl.S/C(=N\CCc1ccccn1)c1cccnc1S chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KGGDMTHPRFTNKP-UHFFFAOYSA-N CN(Cc1ccc(C2(c3ccccc3)CC2)cc1)Cc1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ISQKZHNYBLIHRH-UHFFFAOYSA-N CCOC(=O)C1CC1C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RQMUXJUBZYVKJT-DKDGTAEESA-N C=CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KZSXWJWFVZWSGY-UHFFFAOYSA-N CCCc1nnc2ccncc2n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ANTRTFJLKRDGLU-UHFFFAOYSA-N c1ccc(-c2nnc3ccccc3n2)cc1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +TYZZOUDXSBGMDE-UHFFFAOYSA-N c1ccc2nc(-c3nnc4ccncc4n3)cnc2c1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JSUOUYGFNYXRDC-UHFFFAOYSA-N CN1CCN(c2c(F)c(-n3cccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +SWBZIPFYSBQFGG-UHFFFAOYSA-N CC(C)c1nc(=O)[nH]c(=O)s1 chembl_34 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +BTIBWMKNOQDTJQ-AWGJQOPUSA-N NCCSC1=C(C(=O)O)N2C(=O)[C@@H](CO)C2S1 chembl_34 5.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SNBUBQHDYVFSQF-WUJWULDRSA-N CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21 chembl_34 6.0 gram-negative +KSQRSUGUCSCFMM-VVTBOOIPSA-N CCCCCCCCN1CCN(c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](C(=O)CN)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CN)c5)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)CC1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QVBHDSWUCKFEGZ-RAWMCFOBSA-N CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3sc(C(N)=O)c(C)[n+]3C)CSC12)c1csc(N)n1 chembl_34 6.5 7.0 gram-negative +JKFHTFWIIMAUHR-UHFFFAOYSA-N Cc1nnc2ccnc(C)c2n1 chembl_34 5.0 [] ['Tetramate alkaloids'] ['Alkaloids'] fungi +WEVANTRLPGIAPD-UHFFFAOYSA-N COc1c(F)c(N2CCN(C)CC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +VYXFPVZHBSIZFX-UHFFFAOYSA-N CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +UXLMYLRKHWMRJI-UHFFFAOYSA-N CC1(C)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VXDJNEIVBJLMMZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOC(=O)c1ccncc1 chembl_34 3.0 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RDLDGVSRRZWQNT-JBZHPUCOSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(O)cc3)C2OC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XXYOAVOHANUBJA-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCC3CCCC3)n2)o1 chembl_34 7.0 [] [] [] gram-negative +CAZKAJQQPARTBX-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCC3CCCCC3)n2)o1 chembl_34 7.0 [] [] [] gram-negative +DFJXJVIKYMIFMP-RHANQZHGSA-N C=CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3sc4c([n+]3C)CCCC4)CSC12)c1csc(N)n1 chembl_34 6.5 6.0 gram-positive +YENFXTHFLMOIAQ-UHFFFAOYSA-N CC(C)c1ccc(C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2N)cc1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +GWMPMXXJEAVCDZ-UHFFFAOYSA-N NC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccc(F)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +DWYUQKKAHQXOMG-DTORHVGOSA-N C[C@@H]1CN(c2c(F)c(Cl)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BJUDJYXQSBLEIA-MRVPVSSYSA-N C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 7.0 7.5 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +HWHONETXZUJCIB-UTXCMERDSA-M CO/N=C(/C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O)c1csc(N)n1.[K+] chembl_34 5.5 gram-negative +DDDYGHGPJGVXGA-UHFFFAOYSA-N COc1ccc(-c2nc(=O)[nH]c(=O)s2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +KNWRLEUAWXSGIO-UHFFFAOYSA-N O=c1nc(Cc2ccc3c(c2)OCO3)sc(=O)[nH]1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +VUDXUIMGYZQRKK-OCXWADEOSA-N CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C2C1 chembl_34 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AHTXXMCBGGFQGN-WOMXUOMOSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N=C(N)N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +YTFBGKXNCMGLKZ-GDZGXEADSA-N CCCCCCCCN1CCN(c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N=C(N)N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)CC1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +SYRBZUQRQPSKJY-UHFFFAOYSA-N Nc1ccc(C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2N)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +AFWVTQZWHYYGPD-QYZOEREBSA-N CCOC(=O)[C@@]1(CCC2OCCO2)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 4.0 [] [] [] acid-fast +PSPHWWADAZCPDP-UHFFFAOYSA-N CC1N=Nc2ncccc2N1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XNJVTIPYRKIRNL-UHFFFAOYSA-N c1ccc2cc(-c3nnc4ccncc4n3)ccc2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UVPAOMFBMNZWTA-UHFFFAOYSA-N CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WGTPTIPTYKPZLM-UHFFFAOYSA-N CC(=O)c1ccc(-c2nc(=O)[nH]c(=O)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HRNAAEHNTDTJBB-PKEIRNPWSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSCC#N)C2SC1 chembl_34 5.5 gram-negative +RZLHGQLYNZQZQQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21 chembl_34, spark 6.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JYZAKDNHSURLMS-KSEXSDGBSA-N CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3scc[n+]3C)CSC12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +PSDVGTMXSQDHMJ-UHFFFAOYSA-N CC(C)c1ccc(C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC2N)cc1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +DHEIORAGGLVSDE-UHFFFAOYSA-N Nc1ccc(C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC2N)cc1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DTFGNLLKQWLDOU-UHFFFAOYSA-N CN(C)c1ccc(C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC2N)cc1 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +KXWNZAPDGLNRKM-UHFFFAOYSA-N Cc1cc2nnc(C)nc2c(C)n1 chembl_34 5.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +UWOUQHOBPISZHS-UHFFFAOYSA-N c1ccc(-c2nnc3ccncc3n2)nc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YBZGHKSDEDVYJP-UHFFFAOYSA-N CN(C)CCNc1c(F)c(N2CCN(C)CC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 5.0 6.5 [] [] ['Alkaloids'] gram-negative +MZHSESFNXADKBC-UHFFFAOYSA-N CCCCCOC(=O)c1ccncc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MKYNICZKXITARB-UHFFFAOYSA-N CCCCCCOC(=O)c1ccncc1 chembl_34 4.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZCZHOXAHCTXLSJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3ccnc3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +HCMVGSIPWYGQLE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3ccnc3)c(OC)c21 chembl_34 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AGCOGHMVNCEBDT-PEZGRIKUSA-N Cc1ccnc(SC[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)n1 chembl_34 7.5 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WWYNBHGDAHAHHZ-WOMXUOMOSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NKYBQJIRWCMCPZ-UHFFFAOYSA-N CCN(c1ccccc1)c1ccc(CN(C)Cc2cccc3ccccc23)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +AJBBGDNWIVFDFK-UHFFFAOYSA-N c1cc2nnc(C3CCCCC3)nc2cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KPPLCAVGONJTQZ-UHFFFAOYSA-N Fc1ccccc1-c1nnc2ccncc2n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HYRXSBPCRFQPQZ-UHFFFAOYSA-N c1ccc(-c2ccc(-c3nnc4ccncc4n3)cc2)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JFVXSFANCNRCBX-UHFFFAOYSA-N CN1CCN(c2c(F)c(NCCO)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +JWCSIUVGFCSJCK-BOKYVJDKSA-N CO[C@@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VUDXUIMGYZQRKK-KZKLSOMYSA-N CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)O)C2C1 chembl_34 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XZVLQOIDWIQFIT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc([N+](=O)[O-])c3)c(F)c21 chembl_34 6.0 6.0 gram-positive +KHSLRXNNONGIDO-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCC3CC3)n2)o1 chembl_34 6.0 [] [] [] gram-negative +RTRLJQPTPVLJFG-UHFFFAOYSA-N CCOCCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QIDAHTFFTBMWHZ-UHFFFAOYSA-N CCOC(=O)c1sc(SC)c(C#N)c1O chembl_34 4.0 fungi +DRBSXVOPODHGOI-UHFFFAOYSA-N CCN(CC)c1nc(C)cc(Nc2ccccc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HDXJPDOHAKUTIK-SDDRHHMPSA-N C[C@H](N)[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +KPZDNLTTZABEPD-TXJBLTIWSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N=C(N)N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CN)c5)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +IEZIMYNAZAEARM-UHFFFAOYSA-N Nc1c(F)c(N2CC(N)C(c3ccc(O)cc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SDKPZDPPXDREME-UHFFFAOYSA-N NCc1cccc(C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XTCJLZLPSSEVIZ-IPFFTWTJSA-N CCOC(=O)[C@]1(C2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@]21 chembl_34 4.0 [] [] [] acid-fast +BYYHQKXHHYWFBF-UHFFFAOYSA-N CC1c2cc(Cc3ccccc3)c(-c3ccccc3)n2CCN1Cc1cnc(N)nc1N chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HUOZBLSEUZMUDA-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC(P(=O)(O)O)P(=O)(O)O)CC3)c(F)cc2c1=O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +ULGZKTOSEWFLNK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCc1nnc2ccncc2n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GDGYSVSPMGDVFQ-UHFFFAOYSA-N CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1C chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BFFLPXGMKOHOCH-BDAKNGLRSA-N C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H](C)CN1 chembl_34 6.0 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +BFALMFPWTXUNAG-DNEWDHDASA-M COP(=O)(O)N1C[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)[O-])c2csc(N)n2)C1=O.[K+] chembl_34 6.0 gram-negative +CUJGFDNRUVSUBH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3ccnc3)cc21 chembl_34 5.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GGQCWLDZSFHTHB-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCO)n2)o1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +MPNWJMNYXKPWGM-UHFFFAOYSA-N CCOCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +VBWOYTKIARGHFE-VDXKCRADSA-N CNC(=O)c1cccnc1SC[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 8.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HORYLJCIDCFESV-COWZEHKDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4cnns4)C3)[C@H](C)[C@H]12 chembl_34 8.0 8.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SSYIUFLIIDVMTM-NTFVMDSBSA-N CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3sc4c([n+]3C)CCCC4)CSC12)c1csc(N)n1 chembl_34 6.5 7.0 gram-negative +LEVQUAMFJJJRCG-UHFFFAOYSA-N NC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccc(Cl)c(Cl)c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +AVOITBHUDXJYIJ-ILXRZTDVSA-N CCOC(=O)[C@@]1(C)CC[C@@]2(c3ccccc3)O[N@]21 chembl_34 4.0 [] [] [] acid-fast +NTMLNTRPMUIDQA-SECBINFHSA-N COc1cc2c(c3c1OCO3)[C@@H](C)N(Cc1cnc(N)nc1N)CC2 chembl_34 7.0 ['Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ZNIKKTWPMSNEAW-UHFFFAOYSA-N CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)cc1 chembl_34, spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZKIOMLWEPUHBCQ-UHFFFAOYSA-N Cc1cc2nnc(-c3ccncc3)nc2c(C)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YKOAHWWPOPASQB-UHFFFAOYSA-N COc1ccc(CSc2c(F)c(N3CCN(C)CC3)c(F)c3c2c(=O)c(C(=O)O)cn3C2CC2)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ORZZEIYHQYCPRF-DTORHVGOSA-N C[C@@H]1CN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 chembl_34 7.0 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +UERYIDUXHHBVSI-AOOOYVTPSA-N C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1C chembl_34 7.0 7.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XUCFUHUVLHILOK-FQEVSTJZSA-N O=C(N[C@@H](CC1CCCCC1)C(=O)O)c1ccc(Cl)c(-c2ccc(Cl)cc2)c1 chembl_34 5.0 [] [] [] gram-positive +MMQXRUYUBYWTDP-KGQKDUANSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S@+]([O-])C12)c1csc(N)n1 chembl_34 7.0 gram-negative +OEUQQPZNNLKCNZ-BWBHSNQOSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(C(=O)O)c3ccc(O)cc3)C2OC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FJTCCOYVOKKGKX-LWKPJOBUSA-N CCCO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21 chembl_34 4.0 gram-negative +FWPHDPVUAMINEF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc4ccccc43)c(F)c21 chembl_34 7.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DCKWNEVWKXMVPZ-MXAYSNPKSA-N CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3sc(C)c(C)[n+]3C)CSC12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +GHJQPYXMXWLRCK-UHFFFAOYSA-N COc1ccc(C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2N)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BGCBNMVZAIPJRP-UHFFFAOYSA-N COC(=O)c1ccc(C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2N)cc1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +KRKSCNCTBHZUGE-IKGGRYGDSA-N CCC[C@]1(C(=O)OCC)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 4.0 [] [] [] acid-fast +AHHYNRUAUCHPHR-VJBWXMMDSA-N CCOC(=O)[C@@]1(CCCc2ccccc2)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 4.0 [] [] [] acid-fast +LGENXSSEFBSKIU-MDZDMXLPSA-N CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cccnc1 chembl_34, spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JJBUKSHWPOGRFY-UHFFFAOYSA-N Cc1nccc2nnc(-c3ccncc3)nc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZQDXEVWNBNDLPI-UHFFFAOYSA-N c1cc2nncnc2cn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HDNSTRPKPZGAGR-UHFFFAOYSA-N Cc1nc(C)c2nc(-c3ccncc3)nnc2c1N chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AYNPASGOAPDLEI-UHFFFAOYSA-N CSc1c(F)c(N2CCN(C)CC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JWODVZFUVVPZEC-UHFFFAOYSA-N CN1CCN(c2c(F)c(NCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QIPQASLPWJVQMH-DTORHVGOSA-N C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1 chembl_34 6.0 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +BJUDJYXQSBLEIA-QMMMGPOBSA-N C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 8.0 7.5 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MMESHHZNVFOBNQ-ORLPHIGFSA-N CC1(C)SC2[C@@H](Br)C(=O)N2C1O chembl_34, spark 5.0 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XSGFILXQOLRWHQ-UHFFFAOYSA-N Nc1c(F)c(N2CC(N)C(c3ccccc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.5 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KZNVWZDVHNNDIM-UHFFFAOYSA-N CC1c2ccc3c4ccccc4n(C)c3c2CCN1Cc1cnc(N)nc1N chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PDVLTFZXHBOZGR-XRQMQINMSA-M CO/N=C(/C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1C)c1csc(N)n1.[K+] chembl_34 7.0 gram-negative +VHKHFUYBFRNIHC-IDPSSKDQSA-M CC(C)(O/N=C(/C(=O)N[C@H]1CN(C(=O)NS(C)(=O)=O)C1=O)c1csc(N)n1)C(=O)[O-].[K+] chembl_34 6.0 gram-negative +WERPPWJTQANIHX-UHFFFAOYSA-N O=c1nc(-c2ccc3c(c2)OCO3)sc(=O)[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QGEIEINGSDNPNL-UHFFFAOYSA-N CC1(C)SC2CC(=O)N2C1O chembl_34, spark 5.0 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OFKDQWYXVVBWHZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(CN(C)C)c3)c(F)c21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OOSVYOWZJNOOFG-UHFFFAOYSA-N CSc1cc(-c2ccc(F)cc2)c(C(=O)O)s1 chembl_34 4.0 [] [] [] fungi +NXBVVXKBCHFRQO-UHFFFAOYSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccc(N)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KRKSCNCTBHZUGE-ULQDDVLXSA-N CCC[C@@]1(C(=O)OCC)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 4.0 [] [] [] acid-fast +WOHJDBQRHPBJCQ-UHFFFAOYSA-N CN1Cc2cc(C(=O)N(C)Cc3cc4ccccc4n3C)ccc2NCC1=O chembl_34, spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AWTBJNJPBKTHEV-UHFFFAOYSA-N CC(=O)N(C)Cc1cc(C(=O)N(C)Cc2cc3ccccc3n2C)ccc1N chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-positive +ALHYQQOLVDZAGY-UHFFFAOYSA-N CCOP(=O)(OCC)C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)P(=O)(OCC)OCC chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RYAFSYUBWRLFHS-UHFFFAOYSA-N Cc1nnc2ccncc2n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GDEPNWCPNVVBMR-UHFFFAOYSA-N Cc1nnc2c(N)c(C)nc(C)c2n1 chembl_34 4.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +JFZZKRVALHPQGP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(C(=O)OC)c3)c(F)c21 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +IFRWRAJDVXDNCW-ZOMUANAPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4ncccc4O)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IQSFCZRWXMEUDJ-UHFFFAOYSA-N CN(Cc1ccc(C(C)(C)c2ccccc2)cc1)Cc1cccc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] fungi +YLEJQHLTZCZLCP-UHFFFAOYSA-N NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1c1ccc(O)cc1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VKFDLGMJTNQANO-BQYQJAHWSA-N CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)nc1 chembl_34, spark 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +JMMZBZOKVUQRKT-UHFFFAOYSA-N c1cc2c(cn1)NC1(CCCCC1)N=N2 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ARFYZKAYDRJATN-UHFFFAOYSA-N c1ccc2c(c1)ncc1ncnnc12 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SNAMXDPWMHPIQG-UHFFFAOYSA-N c1ccc(-c2nnc3ccncc3n2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RXVOAHXXFRRPNU-RAZDIWLKSA-M CC[C@@H]1[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C(=O)N1S(=O)(=O)[O-].[K+] chembl_34 7.0 gram-negative +QBLTVSLHHZFXGR-UHFFFAOYSA-N O=c1nc(-c2ccco2)sc(=O)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OCPCAXOEJNJPAR-UHFFFAOYSA-N CSCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BXCLEBHBUNFELT-YBLHTOMMSA-N CCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](C(=O)CN)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)CC2)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +XQTOEGVAOWZIFC-OAOGYFCRSA-N CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +IVLRZGQOMWJGOW-UHFFFAOYSA-N CN(C)c1ccc(C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2N)cc1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +GQEVKDGOUMDMQR-UHFFFAOYSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccco1 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +DWIWNTCXFAQDQS-FHWLQOOXSA-N CCCCC[C@@]1(C(=O)OCC)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 4.0 [] [] [] acid-fast +GQMRCYBXVKJXAP-UHFFFAOYSA-N Nc1ncc(CN2CCc3c([nH]c4ccccc34)C2)c(N)n1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OWMKMDVOPNSPCV-UHFFFAOYSA-N Fc1cccc(-c2nnc3ccncc3n2)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GBRBUAYVESOSOU-FQEVSTJZSA-N O=C(N[C@@H](CC1CCCCC1)C(=O)O)c1ccc(Cl)c(-c2cccc(Cl)c2)c1 chembl_34 5.0 [] [] [] gram-positive +RRMGGOODMIFINY-CWPSOMRUSA-M CC(C)(O/N=C(/C(=O)N[C@H]1CN(S(=O)(=O)O)C1=O)c1csc(N)n1)C(=O)[O-].[K+] chembl_34 6.0 gram-negative +NNDRJWMWXOELRQ-UHFFFAOYSA-N O=c1nc(-c2ccc(Cl)cc2)sc(=O)[nH]1 chembl_34 5.0 [] [] [] fungi +QYPZHYAJLJYXIX-UHFFFAOYSA-N CN(C)c1ccc(-c2nc(=O)[nH]c(=O)s2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GSHQFGKCDGMNHE-VGZKRQLQSA-N CC(O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)SC12 chembl_34 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZZBHLTXAECAUBP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnnc3)cc21 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VVGGFTKXRWIMOF-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCC3=CCCCC3)n2)o1 chembl_34 7.0 [] [] [] gram-negative +GQJZFZVFVNHTAX-UHFFFAOYSA-N COCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DMFRPUAIDGCEGD-UHFFFAOYSA-N CCCCOCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CGYALFBSQBYOEF-UYYXNEDZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4ncccn4)C3)[C@H](C)[C@H]12 chembl_34 8.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GNQMYHPKWMPBIF-QWRGUYRKSA-N C[C@H]1COc2c(N3CCC[C@H](N)C3)ccc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +DYPMRZHFCFUAIU-XGOFCWKXSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)[C@@H](CCCN)N(CCN)CCN)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +XGZTWRJCQCGCNN-UHFFFAOYSA-N CN(Cc1ccc(-c2ccccc2)cc1)Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GKAWRWZNESUGQH-UHFFFAOYSA-N COc1ccccc1C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKFPMLBVLWZSQX-CSKARUKUSA-N CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AAVGYAJINOGMOV-UHFFFAOYSA-N CCC1(Cc2ccccc2)N=Nc2ccncc2N1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AYNHNZKYEURXHD-UHFFFAOYSA-N c1cc2nnc(C3CC3)nc2cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ISNIXAJRVMVQES-UHFFFAOYSA-N CC(C)(C)c1nnc2ccncc2n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LMOYKNWOPXRORX-UHFFFAOYSA-N CN1CCN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +HJJDBAOLQAWBMH-KDHPEFSWSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FHRGQBHBRAUGIO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(C)c3)c(F)c21 chembl_34 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GADHTKQOBQLFGL-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCCCC3CCCCC3)n2)o1 chembl_34 7.0 [] [] [] gram-negative +IFKNUXCSTGZVTM-MUXKCCDJSA-N CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3sc(C(=O)OCC)c(C)[n+]3C)CSC12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +GUODQFHMIYUCLH-UHFFFAOYSA-N c1cnc2nncnc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +TYYIWEFAWZZEOE-UHFFFAOYSA-N Cc1nnc2ncccc2n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NHHGWWQMJGRXMV-UHFFFAOYSA-N CN1CCN(c2c(F)c(Cl)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JGSARLDLIJGVTE-DCBWTQNWSA-N CC1(C)SC2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O chembl_34 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ANKITIHCXZBBBN-KASKELNSSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](NC(N)=O)c3ccco3)C2SC1.[Na+] chembl_34 6.0 gram-negative +JYCOKAFIJJGIFH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(CO)c3)c(F)c21 chembl_34 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LKDYVRVFFRJANC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc4c3CCCC4)c(F)c21 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HSDXRVDGNNEUNW-UHFFFAOYSA-N NC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccccc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VMESHLSTTZVNPA-SQNIBIBYSA-N CCCC[C@]1(C(=O)OCC)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 4.0 [] [] [] acid-fast +MIFNJMYYYNKTQX-UHFFFAOYSA-N COc1cc2c(cc1OC)C(c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FEIRGJXSTUPNRL-UHFFFAOYSA-N FC(F)(F)c1nnc2ccncc2n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PQTQRKSYRYRINV-UHFFFAOYSA-N c1ccc(OCc2nnc3ccncc3n2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JMEJFIDFLUQJQG-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nnc3ccncc3n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VBKAZKVWMFYDPU-UHFFFAOYSA-N c1cc(-c2nnc3ccncc3n2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RKMAHBJNPIMIIF-HWKANZROSA-N CN1CCN(/C=C/c2nnc3ccncc3n2)CC1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LOTFWFMCODOSHI-UHFFFAOYSA-N CN1CCN(c2c(F)c(N(C)C)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GGLVNUJXRYCZHW-UHFFFAOYSA-N CCCCCCCCOC(=O)c1ccncc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BTIBWMKNOQDTJQ-LRYVRFSDSA-N NCCSC1=C(C(=O)O)N2C(=O)[C@H](CO)C2S1 chembl_34 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RVZGQNMMZINGFL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3ccnc3)c(SC)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NTMLNTRPMUIDQA-UHFFFAOYSA-N COc1cc2c(c3c1OCO3)C(C)N(Cc1cnc(N)nc1N)CC2 chembl_34 7.0 ['Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MQUMLQZRONNKHW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(P(=O)(O)O)P(=O)(O)O)CC3)c(F)cc2c1=O chembl_34 4.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +JGTLZJKIHHZHOX-FMIVXFBMSA-N CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +VQLHQAWJTBFBDQ-UHFFFAOYSA-N CCOc1ccc(-c2nnc3ccncc3n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JWCQSVMLPKYPBQ-UHFFFAOYSA-N Nc1c(F)c(N2CCNC(CF)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 8.0 7.5 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +UMQFMEMKBWWILL-UHFFFAOYSA-N CCCCOC(=O)c1ccncc1 chembl_34 3.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YRMHFEHVBHGYHT-RAZDIWLKSA-M C#C[C@@H]1[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C(=O)N1S(=O)(=O)[O-].[K+] chembl_34 6.0 [] [] [] gram-negative +JUYHCYCLQJYTJE-UHFFFAOYSA-N Cc1nnc2ccccc2n1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JBXAMVYCHBTMQQ-UHFFFAOYSA-N Fc1ccc(-c2nnc3ccncc3n2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RVJKCSNLPGSSDG-UHFFFAOYSA-N CC1CN(c2c(F)c(Cl)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +MMQXRUYUBYWTDP-ZUAPNOBZSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S@@+]([O-])C12)c1csc(N)n1 chembl_34 6.0 gram-negative +GCKJKEZETVHBJY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)c(F)c21 chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YSEHCMSEPMBOGK-UHFFFAOYSA-N Cc1cc(Nc2ccccc2)nc(Cl)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +AFEKRDSXHPZPMD-UHFFFAOYSA-N CCCN(CC1CC1)c1nc(C)cc(N(C)c2c(C)cc(C)cc2C)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JWVQBGHTIYQVCM-UHFFFAOYSA-N NC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccc(O)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZVHZQCDKKKLLDE-UHFFFAOYSA-N COc1ccc(C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC2N)cc1 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +NUFYXGFJQNRDET-UHFFFAOYSA-N Cc1nnc2c(cnc3ccccc32)n1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FSOBTLWLCKNQKP-UHFFFAOYSA-N CCCN(CC1CC1)c1nc(C)cc(N(C)c2ccccc2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WRLKNYWWAPRBTD-MUYNXBBSSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@H](CCCN)N(CCN)CCN)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HQMGVVPNLBMWSO-CCEZHUSRSA-N CN(Cc1ccc(/C=C/c2ccccc2)cc1)Cc1cccc2ccccc12 chembl_34 7.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PVWVVQOAMWWNAR-ZEJCGMDASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SJGJCJLSSXJWOR-GFCCVEGCSA-N CCCCC[C@@H](C)COC(=O)c1ccncc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IUPDCQQMRHJYBM-NNBQYGFHSA-N CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GIVNFTPMYAVVJI-PQCBQTOFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nncn4C)C3)[C@H](C)[C@H]12 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +HFIVCYYDCZYBCC-UHFFFAOYSA-N CN(C)CC/N=C(\S)c1cccnc1S.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZLJFFDYGOHKMNK-UHFFFAOYSA-N CN1CCN(CCC/N=C(\S)c2cccnc2S)CC1.Cl chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +XFBVXOBXOQMAFI-UHFFFAOYSA-N C=C(c1ccccc1)c1ccc(CN(C)Cc2cccc3ccccc23)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QVRXMYBXVCPOGT-UHFFFAOYSA-N CN(Cc1ccc(Oc2ccccc2)cc1)Cc1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LMULOQOHXLHEER-UHFFFAOYSA-N NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1c1ccc(Cl)c(Cl)c1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KCVLPRPJUARYEK-UHFFFAOYSA-N Cc1cc2nncnc2c(C)n1 chembl_34 5.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +MTOKXMIUBZRWQT-UHFFFAOYSA-N Fc1ccc(-c2nnc3ccncc3n2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VMCOUAAPOBDSCN-UHFFFAOYSA-N CN(C)c1ccc(-c2nnc3ccncc3n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GQYGMLFDERNIMM-UHFFFAOYSA-N c1cncc(-c2nnc3ccncc3n2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OREGPVDUZIESDA-UHFFFAOYSA-N O=c1nc(Cc2cccnc2)sc(=O)[nH]1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VYAQOYGLAUSTMZ-UHFFFAOYSA-N NCCSC1=C(C(=O)O)N2C(=O)CC2S1 chembl_34 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +TZUNHFITXLQYMU-UHFFFAOYSA-N CCOC(=O)c1sc(SC)cc1-c1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DAFZYRMJQJUYQS-FMPGQBSJSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N=C(N)N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CCN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QOXWSUHUXTYBIU-MSXFZWOLSA-N CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3scc(C)[n+]3C)CSC12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +VMESHLSTTZVNPA-BZSNNMDCSA-N CCCC[C@@]1(C(=O)OCC)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 4.0 [] [] [] acid-fast +SZNFKQXJHREVCC-UHFFFAOYSA-N COc1ccc2c(c1)CN(Cc1cnc(N)nc1N)CC2c1cccc([N+](=O)[O-])c1 chembl_34 6.0 gram-positive +BJDADNMWQXQSAI-UHFFFAOYSA-N CC1(C)N=Nc2c(cnc3ccccc23)N1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PTOLTJFHLFAGNX-UHFFFAOYSA-N Cc1nccc2nncnc12 chembl_34 5.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +BKRWWBWOCIBSOP-UHFFFAOYSA-N CN1CCN(c2c(F)c(S)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +GPRBEKHLDVQUJE-YLOKEHPVSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PKFXYXDJESXNIT-UHFFFAOYSA-N O=c1nc(-c2cccs2)sc(=O)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ANKITIHCXZBBBN-RATAHKAPSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(N)=O)c3ccco3)C2SC1.[Na+] chembl_34 5.0 gram-negative +MALBFZPQISGZGZ-UHFFFAOYSA-N C=CCNC(=N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FTIVNCNYASBZLM-DSSFPDPGSA-N CCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)CC2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DLHGOXCFHAOGFW-MXAYSNPKSA-N CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3scc(C)[n+]3C)CSC12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +JWCUXKKMBKGUJQ-DICXZTSXSA-N CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3sc4c([n+]3C)CCCC4)CSC12)c1csc(N)n1 chembl_34 6.5 7.0 gram-negative +WRLKNYWWAPRBTD-NCDHZQLMSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@@H](CCCN)N(CCN)CCN)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HAIITWNVASIXME-UIEXKLOXSA-N CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCN)C(=O)[C@H](CCCN)N(CCN)CCN)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WBRARCABEDZXHP-UHFFFAOYSA-N Nc1c(F)c(N2CC(N)C(c3ccc(F)cc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.5 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IDOVYCQHBMRMGX-UHFFFAOYSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccccc1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +BRXAJPBWAABESZ-UHFFFAOYSA-N NCc1cccc(C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC2CN)c1 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QOUMTYQPKUYBSJ-YWOIOTBYSA-N C=CCO[C@@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DWIWNTCXFAQDQS-QYZOEREBSA-N CCCCC[C@]1(C(=O)OCC)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 4.0 [] [] [] acid-fast +IDRYQRLCJXCFLM-UHFFFAOYSA-N CSc1c2n(c3cc(Cl)ccc13)CCN(Cc1cnc(N)nc1N)C2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DAYMHSYYQPOVJS-UHFFFAOYSA-N Fc1ccc(-c2nnc3ncccc3n2)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LDJJFXKTZSGIPG-UHFFFAOYSA-N Fc1ccc(-c2nnc3ccncc3n2)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +SAQHYFMMJICWOH-UHFFFAOYSA-N CN1CCN(c2c(F)c(Br)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +IJMWPCSFRUDKFB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c(F)c(F)c2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +MRYKDPMXKZAQTR-UHFFFAOYSA-N CCCCCCCOC(=O)c1ccncc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ASRLXBMVAMJJGA-ZYUGZYLSSA-M CC(C)O/N=C(\C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O)c1csc(N)n1.[K+] chembl_34 5.0 gram-negative +PRUASRFCAJECMS-UHFFFAOYSA-N O=c1nc(-c2ccccc2)sc(=O)[nH]1 chembl_34 5.0 [] [] [] fungi +XDCPVDZFNWFIAL-RGMNGODLSA-M O=C(CSc1cc(Cl)nc(Cl)c1)N[C@H]1CN(OS(=O)(=O)[O-])C1=O.[K+] chembl_34 7.0 gram-positive +AYKNYNUZIFZDMC-ONLWZGQISA-M CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@@H](C(C)OS(=O)(=O)[O-])C2C1.[K+] chembl_34 6.5 gram-negative +UZIXWKQHCIOPLV-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3csc4ccccc34)C2SC1 chembl_34 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QVTKRDDOPUQENL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3ccnc3C)c(F)c21 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +ZHHXFCWRXLYEAM-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NC3CCCCC3)n2)o1 chembl_34 6.0 [] [] [] gram-negative +UPHJAMHCFGHFEK-UHFFFAOYSA-N CCCN(CC1CC1)c1nc(C)cc(Nc2ccccc2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NXZDISSVUCNUFZ-UHFFFAOYSA-N CN(Cc1ccc(Cc2ccccc2)cc1)Cc1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SSSPYGMILQXKIX-UHFFFAOYSA-N CN(Cc1ccc(C(C)(C)c2ccccc2)cc1)Cc1cccc2ccsc12 chembl_34 7.0 [] [] ['Alkaloids'] fungi +QJLDKGLKIVYRIH-UHFFFAOYSA-N CN(Cc1ccc(C(C)(C)c2ccccc2)cc1)Cc1cccc2c(Cl)csc12 chembl_34 7.0 [] [] ['Alkaloids'] fungi +VCHCNXOIPHDGLQ-UHFFFAOYSA-N COc1ccccc1C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NTMLNTRPMUIDQA-VIFPVBQESA-N COc1cc2c(c3c1OCO3)[C@H](C)N(Cc1cnc(N)nc1N)CC2 chembl_34 6.0 ['Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FVFLEPQOOUXUQA-WEVVVXLNSA-N C(=C/N1CCCCC1)\c1nnc2ccncc2n1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +DLTUDYCLUGTPGV-UHFFFAOYSA-N CCOCC/N=C(\NCCOCC)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +RTVSQGOOHJMFAS-UHFFFAOYSA-N CCOC(=O)c1sc(SC)c(C(=O)OC)c1O chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +SVSREKUPFCJEPQ-DSSFPDPGSA-N CCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N=C(N)N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CN)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)CC2)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ABJKWBDEJIDSJZ-UHFFFAOYSA-N CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DERNPZOGNLUFDO-UHFFFAOYSA-N Cc1ccc(C(C)(C)c2ccc(CN(C)Cc3cccc4ccccc34)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UFGURQJQZZEYMI-UHFFFAOYSA-N NCC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1c1ccccc1 chembl_34 8.5 7.0 [] [] ['Alkaloids'] gram-positive +GLXXCDORQLSBNC-UHFFFAOYSA-N COc1cc2c(cc1OC)CN(Cc1cnc(N)nc1N)CC2 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +WSGRDQXJJGVDAB-UHFFFAOYSA-N c1cc2nnc(C3CCCC3)nc2cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SFOLAXJBBNCRSE-AYMTZZKNSA-L CC(C)(O/N=C(\C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O)c1csc(N)n1)C(=O)[O-].[K+].[K+] chembl_34 6.0 gram-negative +PREWKURSUZZSQV-UHFFFAOYSA-N O=c1nc(Cc2ccccc2)sc(=O)[nH]1 chembl_34 4.0 [] [] [] fungi +VUDXUIMGYZQRKK-HTLLYXPCSA-N CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O)C2C1 chembl_34 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PLMBPWRQXAVQFG-BSTSDWCZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4nccc(C(F)(F)F)n4)C3)[C@H](C)[C@H]12 chembl_34 7.5 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BYUUQIPOXJCUOJ-PFWIPMOTSA-N Cc1nnc(SC[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)s1 chembl_34 8.0 8.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +SZDPLBCRGFLYCF-NWDGAFQWSA-N C[C@H]1COc2c(N3CC[C@@H](C(C)(C)N)C3)ccc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.5 6.5 [] [] ['Alkaloids'] gram-positive +ISOAWSGILRYNDU-UHFFFAOYSA-N CNc1c(F)c(N2CCN(C)CC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +KLYVTOHAEIIQEP-UHFFFAOYSA-N CC(C)(CO)SC1CC(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KPXPCCDFJRDMTI-FFDSPPMZSA-M C[C@H]1[C@H](NC(=O)CSc2cc(Cl)nc(Cl)c2)C(=O)N1OS(=O)(=O)[O-].[K+] chembl_34 6.0 gram-positive +UZIXWKQHCIOPLV-SFYCDEOASA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3csc4ccccc34)C2SC1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CCYHVKGVQUYSQF-UHFFFAOYSA-N C#CCNC(=N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 5.0 [] [] [] gram-negative +HJCCIJBFOAJTKK-UHFFFAOYSA-N CC(=O)N(c1ccccc1)c1ccc(CN(C)Cc2cccc3ccccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WDJPZXPQVJRIGU-UHFFFAOYSA-N NCC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1c1ccc(N)cc1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +CCDSSJHYLBLXRY-UHFFFAOYSA-N Cc1cc2nnc(-c3ccc(F)cc3)nc2c(C)n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GPCPKLSYPBVKCN-UHFFFAOYSA-N COc1cc(-c2nnc3ccncc3n2)cc(OC)c1OC chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +LKIQOENLKHJXKP-WMCAAGNKSA-N CCO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21 chembl_34 4.0 gram-negative +YPAYEPQKKBNLIK-CYNXVGPFSA-N CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@H](N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)c(C(=O)CN)c5)NC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UNAROBGOCCUAKK-WGARJPEWSA-N C=CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3scc(C)[n+]3C)CSC12)c1csc(N)n1 chembl_34 6.5 7.0 gram-negative +UQIZXARYWNEIEE-UHFFFAOYSA-N NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C1CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OVGRYWJAWJKQCZ-UHFFFAOYSA-N Nc1ncc(CN2CCc3ccccc3C2)c(N)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RVGHKHGPYXZSOD-UHFFFAOYSA-N CCOP(=O)(OCC)C(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)P(=O)(OCC)OCC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GZFCUMKNRGGNTH-GQCTYLIASA-N CN(C)/C=C/c1nnc2ccncc2n1 chembl_34 4.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +KFIVOGBYGMBKIH-UHFFFAOYSA-N c1ccc2c3c(cnc2c1)NC1(CCCCC1)N=N3 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UUMOUDRURDEIED-UHFFFAOYSA-N CC(=O)Nc1c(C)nc(C)c2nc(-c3ccc(F)cc3)nnc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KVYRBRIPUAHYGR-UHFFFAOYSA-N N#Cc1ccc(-c2nnc3ccncc3n2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +DKTASLMCKRHWAK-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RJQXTJLFIWVMTO-XIKARTHZSA-N COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2C1SC(C)(C)C2C(=O)O chembl_34 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PLJZBYLSINZNQY-CWPSOMRUSA-M CC(C)(O/N=C(/C(=O)N[C@H]1CN(OS(=O)(=O)O)C1=O)c1csc(N)n1)C(=O)[O-].[K+] chembl_34 5.0 gram-negative +XXCYTMNYLQLIEB-DNEWDHDASA-M CC(C)(O/N=C(/C(=O)N[C@H]1CN(OP(C)(=O)O)C1=O)c1csc(N)n1)C(=O)[O-].[K+] chembl_34 5.5 gram-negative +KWLGTRMIYRMPAR-LRNAUUFOSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(/C=N/O)c3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WDQPAMHFFCXSNU-BGABXYSRSA-N CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 chembl_34, coadd_03_01-02-2020, spark 5.0 5.0 7.0 [] [] ['Alkaloids'] acid-fast +IRCAVBUUERHACF-UHFFFAOYSA-N CN(Cc1ccc(C(=O)c2ccccc2)cc1)Cc1cccc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] fungi +HMKMQVYWJCUWJS-UHFFFAOYSA-N CCOC(=O)C1CC1C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZKOOMWAPKIUFOR-UHFFFAOYSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1c1ccc(N)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +XTCJLZLPSSEVIZ-VMVDAWJLSA-N CCOC(=O)[C@@]1(C2C[C@H]2C(=O)OC)CC[C@@]2(c3ccccc3)O[N@]21 chembl_34 4.0 [] [] [] acid-fast +VIHKVZJNNARYNU-UHFFFAOYSA-N CC1(C)N=Nc2ccncc2N1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DZZWHBIBMUVIIW-RKDXNWHRSA-N C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1 chembl_34 8.0 6.5 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +LBMZGOVNUOJUAK-SANMLTNESA-N O=C(N[C@@H](CC1CCCCC1)C(=O)O)c1cccc(-c2ccc(-c3ccccc3)cc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SRMCGDYHLYNYKR-UHFFFAOYSA-N CC(=O)NCc1ccc(-c2csc(NC(=N)NCC3CCCCC3)n2)o1 chembl_34 6.0 [] [] [] gram-negative +SRSUXACQNABUKH-UHFFFAOYSA-N CSc1cc(-c2ccc(Br)cc2)c(C(=O)O)s1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BDOYRWUEUMEQGF-UHFFFAOYSA-N Cl.S/C(=N\CCCN1CCOCC1)c1cccnc1S chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NTYWBUYSYRLQHJ-UHFFFAOYSA-N NCc1cccc(C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2N)c1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +AHHYNRUAUCHPHR-VABKMULXSA-N CCOC(=O)[C@]1(CCCc2ccccc2)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 5.0 [] [] [] acid-fast +CUCBSCJBDZZPNK-UHFFFAOYSA-N COc1cc2c(cc1OC)C(C)N(Cc1cnc(N)nc1N)CC2 chembl_34 6.0 ['Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SMHQHIYGXNMNCE-UHFFFAOYSA-N COC(=O)CC1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O chembl_34, spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MZAJNFCBMONLLR-UHFFFAOYSA-N Cc1nc(C)c2nc(-c3ccc(F)cc3)nnc2c1NC(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MQGGKZCZWVKCLN-UHFFFAOYSA-N c1ccc2c(c1)ncc1nc(-c3ccncc3)nnc12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KXYKQBMMHPXHPU-UHFFFAOYSA-N FC(F)(F)c1ccc(-c2nnc3ccncc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KPXPCCDFJRDMTI-ZVRVIXKXSA-M C[C@@H]1[C@H](NC(=O)CSc2cc(Cl)nc(Cl)c2)C(=O)N1OS(=O)(=O)[O-].[K+] chembl_34 6.5 gram-positive +GSHQFGKCDGMNHE-OBTXSVHCSA-N CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)SC12 chembl_34 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DLCUWEWHASVWBA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccn3)cc21 chembl_34 5.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PKWYXASEWQQJAE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(C(=O)N(C)C)c3)c(F)c21 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +BNMBXBTXNQIKRT-UHFFFAOYSA-N CCN(CC)c1nc(C)cc(N(C)c2ccccc2)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ANLIAKDHRADSBT-NSHDSACASA-N C[C@H]1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SGNJXOLLKRFIKA-FDVSRXAVSA-N C=CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3sc(C(=O)OCC)c(C)[n+]3C)CSC12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +XUCKWNNAOVGDHA-UHFFFAOYSA-N c1cc2nnc(C3CCC3)nc2cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QUVLRVYXZDLTJR-UHFFFAOYSA-N c1cnc(-c2nnc3ccncc3n2)cn1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids'] ['Alkaloids'] fungi +MJWDASPKPSXBRE-UHFFFAOYSA-N CC1CNCCN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +GVWFNDMVIJBZIX-DTWKUNHWSA-N C[C@@H]1NCCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C chembl_34 8.0 7.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +TVCMQQQBWCLBHT-UHFFFAOYSA-N Nc1c(F)c(N2CCNC(CO)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +CUXARZCHUIWCJV-RAZDIWLKSA-M C=C[C@@H]1[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C(=O)N1S(=O)(=O)[O-].[K+] chembl_34 7.0 gram-negative +HWHONETXZUJCIB-VWQSJHCDSA-M CO/N=C(\C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O)c1csc(N)n1.[K+] chembl_34 6.0 gram-negative +SRIYHMOJZAQUSB-UHFFFAOYSA-N CCCOCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CBKGLSWJJCVAAM-UHFFFAOYSA-N NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1c1ccc(F)cc1 chembl_34 7.5 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HBBAOZAAZGNXAA-UHFFFAOYSA-N COC(=O)c1ccc(C2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC2N)cc1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +LASMISRBDAATFV-UHFFFAOYSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1c1ccco1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +AVOITBHUDXJYIJ-KKUMJFAQSA-N CCOC(=O)[C@]1(C)CC[C@@]2(c3ccccc3)O[N@@]12 chembl_34 4.0 [] [] [] acid-fast +JAOCVEUXLCGBQW-UHFFFAOYSA-N Cc1nc(C)c2nc(-c3ccc(F)cc3)nnc2c1N chembl_34 4.0 [] [] ['Alkaloids'] fungi +XNEHDWQCNXEZGC-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c(F)c(Cl)c2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +HMWSZGPBKWGFRJ-UHFFFAOYSA-N CN(C)CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 7.0 6.5 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +TZHQDEYVQSKWQD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(Br)c3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +QZJVHLRSLFVNTO-UHFFFAOYSA-N CCCCn1cc([N+](=O)[O-])nc1C chembl_34 5.0 5.0 gram-positive +JZUWIVUEFLJOKN-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)CCc2ccccc2)c1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DNPAGEPJVPKRRG-IUODEOHRSA-N CS(=O)(=O)OC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1 chembl_34 7.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XDCMQTFTCYZOSU-GMSKGLBDSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCOCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +XLEXOWFKSFHBKG-RXNSDVQBSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +HJVOBAVUOXADKQ-GPPHCEGXSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCCN)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NMLRIZGQOPAKBL-DIAVIDTQSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccncc3)CSC12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PKBSNSUWYNMJQL-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1 chembl_34 6.0 [] [] [] gram-negative +VQVCFYIDCWPSNE-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2ccc3ccccc3c2)c1 chembl_34 7.0 [] [] [] gram-negative +RYPKXRDEHKDGOY-UHFFFAOYSA-N CCn1c2cc(N3CCNCC3)c(F)cc2n2c(=O)n(O)c(=O)cc12 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +SXCHHKXNWAQYAU-IQUVFPQISA-N CCNCC[C@H]1C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](C)[C@@H](CC)OC(=O)CC(O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +VNISQMWQQLBEIL-JAKHOXNFSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC2C(O)CCCC2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +IOZYHIGZHACCQN-MWQAWELISA-N CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)SC12)c1csc(N)n1.O=C(O)C(F)(F)F chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XVWSWMHOJAUGPF-UHFFFAOYSA-M CC[N+](CC)(CC)Cc1cc2c(cc1OC)CCc1ccccc1-2.[Br-] chembl_34 5.0 5.0 gram-positive +KJQWYHOMQZUHGQ-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2cccc(C)c2)c1 chembl_34 6.0 ['Aminoacids', 'Simple amide alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +LCOGVDXWKUPIQB-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1 chembl_34 6.0 gram-negative +SKULVJPINBPWSV-LCLNQJHGSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +IMKFTOIQSVYDHW-GPPHCEGXSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OCCCS(=O)(=O)O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XNVMKPYDOHZJLR-UHFFFAOYSA-N C=Cc1c(C)c(O)cc2c1-c1ccc(O)c(C)c1CC2 chembl_34 5.0 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KWGLAEOFHAVTMX-LCQOSCCDSA-N COc1ccc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VOPPAIAGDKQRIQ-UHFFFAOYSA-N CC(C(=O)O)N1C(=O)C(NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O chembl_34 4.0 [] [] [] gram-negative +ABKMRHWZKUXSTO-UHFFFAOYSA-N CNn1c(=O)cc2n(C3CC3)c3cc(N4CCNCC4)c(F)cc3n2c1=O chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +JGWXDFMLTACUIZ-RJEOQGNGSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +DFGZWFFPGVMJQJ-QZKJGUEMSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OCOP(=O)(O)O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCOP(=O)(O)O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SILZYEKEEWLBCO-DIAVIDTQSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cccnc3)CSC12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QSDMHWYZSHJKMY-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2cccc(Br)c2)c1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +NWCPTURBWDMXSL-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2cccc(OC)c2)c1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +PFVXJKBYKODZTQ-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2cccc(O)c2)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +ZOIBIWXCWMQDMS-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)CCc2ccccc2OC)c1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +BPOCUVBDUYOBPU-HUGBGKFXSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +SQOGRSWXCXOFAQ-HJAPAKNOSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +DFXHFQFPZQWPSI-MKFZHGHUSA-N COC(=O)/C=C1\SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C(C(=O)O)=C1C.O=C(O)C(F)(F)F chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JSLRSWLTMFDRAM-RKTOFDFSSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)Cc5ccc(OP(C)(=O)O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QHDFJRDRKWOTOQ-PPUHSXQSSA-N CC(=O)Nc1ccc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RVDQOMOHUONLGC-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)CC2CCCCC2)c1 chembl_34 5.0 [] [] [] gram-negative +WOTZZGQLVFZGNI-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)COc2ccc3ccccc3c2)c1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +CYABFXOTXZNMFT-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)OCc2ccc3ccccc3c2)c1 chembl_34 7.0 [] [] [] gram-negative +SKSQTFBTTUIFLN-RISCZKNCSA-N CS(=O)(=O)OC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1 chembl_34 6.0 4.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LQIOLFAOWGBWPX-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)n2c(=O)n(O)c(=O)cc2n3C2CC2)CC1 chembl_34, spark 4.5 7.0 [] [] ['Alkaloids'] gram-negative +NYICBJFRESQUQH-ICEGAFHBSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OCCN2CCOCC2)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCN4CCOCC4)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZCKPCYSHIWKAJH-ITUIMRKVSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccccc3)CSC12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RTUHOXPDCPONFR-UHFFFAOYSA-N O=c1cc2n(C3CC3)c3cc(N4CCNCC4)c(F)cc3n2c(=O)[nH]1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ALHAQILIARAROD-GPPHCEGXSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCCS(=O)(=O)O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YAAOLUXBMIRKBS-LWRQEVHKSA-N CCCCCCCOc1ccc(CN[C@@]2(C)C[C@H](O[C@@H]3c4ccc(c(Cl)c4)Oc4cc5cc(c4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)NC4C(=O)NC3C(=O)N[C@@H](C(=O)O)c3cc(O)cc(O)c3-c3cc4ccc3O)O[C@@H](C)[C@@H]2O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NXNVKSYGUHODQJ-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2ccc(Br)cc2)c1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +HSJCZKXNWBCZHR-YPMHNXCESA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12 chembl_34 6.5 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JPZCQGTYXQIURS-ZGZWVLRNSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCC[C@H]12)c1csc(N)n1 chembl_34 6.5 8.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +NYOXUVRQTJSYPX-HJAPAKNOSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +WHIQYODKIYGESH-RHSSYFGRSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OC)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +STKKZGFSOPNJLA-RKTOFDFSSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)Cc5ccc(OP(=O)(O)OC)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KGWVFQAPOGAVRF-UHFFFAOYSA-N CCCCCCn1ccnc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SRNADEMZUKHZGO-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)n2c(=O)[nH]c(=O)cc2n3C2CC2)CC1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +JRNSMTSSLHTOCQ-PMSZAORNSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC(CO)CO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +UGOGSHCHHPRNDK-LLAIEADWSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(NCc4ccc(-c5ccc(Cl)cc5)cc4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ATHQCOUEZPBNLP-YXANFNOYSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VAOAAUWBXPPMNJ-YUMIHEIISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)c(CNCC[N+](C)(C)C)c(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(NCc4cccc(/C=C/c5ccc(Cl)cc5)c4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.[Cl-] chembl_34 5.0 gram-positive +PRHWRUJRHHPYKU-JALVYTTJSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CC[C@H]12)c1csc(N)n1 chembl_34 6.5 7.0 gram-negative +VLKOOEGTXHTDKY-UHFFFAOYSA-N CN(C)n1c(=O)cc2n(C3CC3)c3cc(N4CCNCC4)c(F)cc3n2c1=O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QTGPMHAKDFKPSE-CZAMDFNMSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +NZKUZTYTBFSNID-NGCNCOPKSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CC)CC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +MHRRQIXSYRILLB-UUMGSIKXSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +ZFVFEKHWEQHGBU-ZEFKXOFGSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCOCCOCCOCCOCCOCO)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SCDZJORZKJVPID-YFHOEESVSA-N COC(=O)/C=C1\SC2C(NC(=O)Cc3cccs3)C(=O)N2C(C(=O)O)=C1C chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WDTMALBIZXRHAM-LCQOSCCDSA-N N#Cc1ccc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JMTFLSQHQSFNTE-UHFFFAOYSA-N CCCCCCCCCCCCn1ccnc1 chembl_34 2.0 2.0 5.0 [] [] ['Alkaloids'] fungi +DRVHHYJXWCMQLN-ZDUSSCGKSA-N CCCCNOS(=O)(=O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O chembl_34 6.0 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ACOHCCSWONQKCY-PYMCNQPYSA-N CC(C)[C@@H](C(=O)O)N1C(=O)C(NC(=O)COc2ccccc2)CS1(=O)=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +AZYUDHBCPYUEID-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)COc2cccc(Cl)c2Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +COPNHZYUSBOOHU-PWSUYJOCSA-N COC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2CC1 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IMYCTGQFQWAFBO-UDNLUMFNSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +PEPIOVUNFZBCIB-UHFFFAOYSA-N CCCCCCCCCCn1ccnc1 chembl_34 4.0 3.5 [] [] ['Alkaloids'] gram-positive +RKMZAGZNHKMKKB-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2csc3ccccc23)c1 chembl_34 7.0 [] [] [] gram-negative +BVNPZYWRHMOCRH-UDNLUMFNSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +ONIKDKFVNINSIB-HKPWJPDJSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QQAASAOBROZSTF-OAWMJQDQSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OCC(=O)N(C)C)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCC(=O)N(C)C)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VMFDVMZIFGBYIX-HHFUCHGCSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3c4ccccc4CCC[C@@H]3[C@H]12.[Na+] chembl_34 6.0 5.0 gram-positive +STCDPYYJUKUPSJ-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2cccc3ccccc23)c1 chembl_34 7.0 [] [] [] gram-negative +MUGBPTHNXDQXCH-BLAGAWBRSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +QRFQOAFZVYZITB-VBDWIANBSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)c(CNCCCCCCN(C)C)c(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(NCc4cccc(/C=C/c5ccc(Cl)cc5)c4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VUIBMVJRFFMVCE-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2ccc3c(c2)OCO3)c1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +NBHHYZUVQXJXIC-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)COc2cccc3ccccc23)c1 chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JYZBLBNKRABAJY-SANHPOADSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +NVYNMUPLGFSJEC-XETMOKHWSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCOP(=O)(OC(C)(C)C)OC(C)(C)C)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VMOXLTUICWTUJR-QZKJGUEMSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OC)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OC)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DLFKWZVLHSYPNA-UHFFFAOYSA-M COc1cc2c(cc1C[N+](C)(C)CSc1ccccc1)-c1ccc(OC)c(C)c1CC2.[Br-] chembl_34 6.0 5.0 6.0 6.0 fungi +BBCHAGTYLQSTCK-UHFFFAOYSA-N CCCCCCCCCCCCCn1ccnc1 chembl_34 2.0 2.0 [] [] ['Alkaloids'] gram-positive +LWTAAOTUWOMTRI-UHFFFAOYSA-N CCn1c2cc(N3CCNCC3)c(F)cc2c2c(N)ncnc21 chembl_34, spark 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SFZLMTWYXKGXGS-AVAHSLNDSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +AHKGBVVOFCTJKT-INPCHMKSSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +NLRUQTVISBIWPA-BMVRAZSYSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCC(=O)O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YYGFFZRVMOFULB-FLIBITNWSA-N COC(=O)/C=C1\SC2C(NC(=O)C(O)c3ccccc3)C(=O)N2C(C(=O)O)=C1C chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MCMFEZDRQOJKMN-UHFFFAOYSA-N CCCCn1ccnc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NQQMTFKCFYHSBJ-UHFFFAOYSA-N CCCCCCCn1ccnc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RXAMEYHAOIDJKV-UHFFFAOYSA-N CN(C)C(=O)c1cccc(NC(=O)Cc2cccc(Br)c2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YIISQGVNRDJPJH-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2c[nH]c3ccccc23)c1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WPDLJDLIVLHYKP-VLGOSVMCSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +DZCJDDQISGMFGR-UHFFFAOYSA-M COc1cc2c(cc1C[N+](C)(C)CSc1ccccc1)-c1ccccc1CC2.[Br-] chembl_34 6.0 5.0 5.0 6.0 gram-positive +LCXIRIVABOZLHR-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)OCc2ccc(Cl)cc2)c1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VKIZMBPYIWZGQQ-VLGOSVMCSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +OZCVVIBXTMWPBH-LCLNQJHGSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +HCQXRNXSSCCVIH-INPCHMKSSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C(=O)CNC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +SFLAIFKYMIEQSZ-KXHNLLPFSA-O C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCC[N+](C)(C)C)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 6.0 gram-positive +ASNZLGQBFRJTPE-GHXNOFRVSA-N COC(=O)/C=C1\SC2C(NC(=O)Cc3cccs3)C(=O)N2C(C(=O)O)=C1COC(C)=O chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QFANGMQAGYGCML-UHFFFAOYSA-N O=C(CN1C(=O)C(NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O)OCc1ccccc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +FHXBJQCDFYFNGE-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +IRZIGQOINQIEMJ-OCCSQVGLSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1 chembl_34 5.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZPJZWWAYDXNXOS-UNDVDVKYSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +SJJMXMAHAHFXRD-UHFFFAOYSA-N COC(=O)c1cc2c(cc1OC)CCc1ccccc1-2 chembl_34 4.0 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VVOLVFJCNJXLJZ-HVSYDVQLSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3c4ccsc4CC[C@@H]3[C@H]12.[Na+] chembl_34 6.0 5.0 gram-positive +IBNWZTMHZIQGPF-PPUHSXQSSA-N CC(=O)Oc1ccc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HWHRRTLJIJTZGX-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2cccc(OCc3ccccc3)c2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ONSMROORCAFMFX-UHFFFAOYSA-N CCn1c2cc(N3CCN(C)CC3)c(F)cc2n2c(=O)n(O)c(=O)cc12 chembl_34, spark 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OBUIQEYZGMZXPJ-ODFRPOIUSA-N CCC1OC(=O)CC(O)C(C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(CC=O)CC(C)C(=O)/C=C/C(C)=C/C1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +SCIYJZUXAIQXRF-UHFFFAOYSA-M COc1ccccc1C[N+](C)(C)CSc1ccccc1.[Br-] chembl_34 4.0 4.0 4.0 fungi +DJIAKVUVHVIGCN-UZXBDTJZSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)c(CN5CCc6cncn6C5)c(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(NCc4cccc(/C=C/c5ccc(Cl)cc5)c4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GKFPTHGMSJYXQY-UHFFFAOYSA-N CCNC(=O)c1cccc(NC(=O)Cc2cccc(Br)c2)c1 chembl_34 6.0 [] [] [] gram-negative +RGUSZMUUNJILHH-UHFFFAOYSA-N Nn1c(=O)cc2n(C3CC3)c3cc(N4CCNCC4)c(F)cc3n2c1=O chembl_34, spark 4.5 6.0 [] [] ['Alkaloids'] gram-negative +PLTSBEYMHCROKV-PMSZAORNSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CC(O)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +LNFUWRPMSAPLFY-AQJHGQKISA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCC(O)CO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +IYVYLVCVXXCYRI-UHFFFAOYSA-N CCCn1ccnc1 chembl_34 4.0 3.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DAVASOKXSUWCGV-MXQOPPPISA-N CCCCCCCCCCCCCN[C@@]1(C)C[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)NC3C(=O)NC2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@@H](C)[C@@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FIZVUZGXYVCAPI-UHFFFAOYSA-N CC(C(=O)OC(C)(C)C)N1C(=O)C(NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O chembl_34 5.0 [] [] [] gram-negative +GTKFJFWBDGHPGI-RPMVFPDXSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CC)CC)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +ZUZZBQTWBULUJW-HFIDRKHSSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCC2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +JDCQOHUIRVYGDP-AFKLHIJLSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCCN(C)C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +WYCHOOPRXHQRRD-UHFFFAOYSA-N CCc1cc2c(cc1OC)-c1ccccc1CC2 chembl_34 5.0 6.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CUTXNYRYUJJIRC-ITUIMRKVSA-N C[n+]1cccc(C(=O)OCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)c1 chembl_34 4.0 gram-positive +YFSQYUBYYKHCQV-UHFFFAOYSA-N CCCCCCn1ccnc1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NRBJPPLAACQGIU-PPUHSXQSSA-N CN(C)c1ccc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MVNMBYZPWPTLRM-ITUIMRKVSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc(O)cc3)CSC12 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SUIVFKWROFNGQH-ITUIMRKVSA-N C[n+]1ccc(C(=O)OCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1 chembl_34 5.0 gram-positive +MBYLPWNMXZTXPF-AFNMKDBDSA-N CC(C)[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](NC(=O)COc2ccccc2)C[S+]1[O-] chembl_34 4.0 gram-negative +FLBGIMOIXRMXSJ-UHFFFAOYSA-N CCn1c2cc(N3CCNCC3)c(F)cc2n2c(=O)[nH]c(=O)cc12 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +INCNYXSDFKGPSD-YIMFJMEHSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCC2)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +UBUQXETZFPVEOF-IQUVFPQISA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +CFJAMMQQUYQKPE-AVAHSLNDSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC(C)(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +XJDMZOMTCJZEJA-UHFFFAOYSA-N CCCCCCCCn1cc([N+](=O)[O-])nc1C chembl_34 5.0 5.0 gram-positive +JUNBSYAVPPVAIC-IVYNDLOTSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(NCc4ccc(C#Cc5ccc(Cl)cc5)cc4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 gram-positive +VUXAELOMSXAPQJ-PQMWDEMASA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)c(CNCCCCC[C@@H](N)C(=O)O)c(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(NCc4cccc(/C=C/c5ccc(Cl)cc5)c4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XRXZPHODHMFVTJ-GXTWGEPZSA-N CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)COc2ccccc2)C1=O chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KFGSUSXMDJSXNM-JTQLQIEISA-N O=C(O)CN1C[C@H](NC(=O)COc2ccccc2)C1=O chembl_34 4.0 4.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MHCAEOUSCZOUHS-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2ccccc2Cl)c1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +SEYNORJWOGNWEX-HIFRSBDPSA-N COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1 chembl_34 6.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PIUGSSHLCBOXSV-LCLNQJHGSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +AXPUPWXULPPTHX-KXHNLLPFSA-N C=CCOc1cc2c(nc1-c1nc(C(=O)NC(=C)C(N)=O)cs1)-c1csc(n1)[C@@H]1COC(=O)c3c4c5c(cccc5n3OCC=C)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc(n3)/C(=C(/C)OC)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3csc-2n3)c2nc(cs2)C(=O)N1 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OYQPJTATQNVJCA-UHFFFAOYSA-N COc1cc2c(cc1C)-c1ccccc1CC2 chembl_34 4.0 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IWDFHWZHHOSSGR-UHFFFAOYSA-N CCn1ccnc1 chembl_34 3.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YFFCUZVLFOPSFY-JGXJQDACSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(NCc4ccc(/C=C/c5ccc(Cl)cc5)cc4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PYRYTJVJEUFAJE-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)OCc2cccc3ccccc23)c1 chembl_34 7.0 [] [] [] gram-negative +XFPNPJORCQUORL-UHFFFAOYSA-N O=c1cc2n(C3CC3)c3cc(N4CCNCC4)c(F)cc3n2c(=O)n1O chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +MORTYNBEAZKDDS-ADKOJLCPSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +SCDZJORZKJVPID-JXMROGBWSA-N COC(=O)/C=C1/SC2C(NC(=O)Cc3cccs3)C(=O)N2C(C(=O)O)=C1C chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PKCPMTJMGADWTA-UHFFFAOYSA-N CCCCCCCCCCCn1ccnc1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +IXAWGCQYKPKARM-DSXVNJPFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(NCc4ccc(-c5ccc(-c6ccccc6)cc5)cc4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LXYMCSFWFBJDKH-UHFFFAOYSA-N O=C(Cc1cccc(Br)c1)Nc1cccc(C(=O)NO)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RNHXJVPECPLAIV-ACQXLDEHSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCn4ccnc4)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DCCHTRODIOTOBE-KXHNLLPFSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OCCCS(=O)(=O)O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCCS(=O)(=O)O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KGPVZGKGJLREEC-RHSSYFGRSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2OC)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XBYGLAILCRHDJI-PRDPKGCOSA-N CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(C)/C(=C/C(=O)OC)SC12)c1ccco1 chembl_34 5.5 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +TZMGRMKTZVQDMX-UHFFFAOYSA-N CCCCCCCCCCCCCCn1ccnc1 chembl_34 2.0 2.0 [] [] ['Alkaloids'] gram-positive +OSQLOPYMMNZYAP-NKMNWLFUSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCCCN4CCN(C)CC4)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GIDDBSUELVHVTD-UHFFFAOYSA-N Cc1cc2c(cc1O)CCc1ccccc1-2 chembl_34 5.0 5.0 6.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KFVZZHCMPBFYLP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(C=O)c3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +UPYVYJSWGZMBOU-UHFFFAOYSA-N CCCCCn1ccnc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RDJBGQYTBSAKQQ-UHFFFAOYSA-N NC(=O)c1cccc(NC(=O)Cc2cccc(Br)c2)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +VEAJHWSLRBMLFV-UHFFFAOYSA-N CONC(=O)c1cccc(NC(=O)Cc2cccc(Br)c2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DIPKZMVRMYRQGW-UCOAPUMWSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCN(C)CC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +LULMUUUBWDEQFJ-ACQXLDEHSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4OCP(=O)(OCC)OCC)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LHWQJCZISIHDFM-ITUIMRKVSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3ccc([N+](=O)[O-])cc3)CSC12 chembl_34 7.0 gram-positive +KLMZKZJCMDOKFE-UHFFFAOYSA-N CCCCCCCCn1ccnc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GMOKBQLJIIVDQQ-UHFFFAOYSA-N CCCCCCCCCCCCn1ccnc1C chembl_34 2.0 2.0 [] [] ['Alkaloids'] gram-positive +IMLNVGDSKZYRPP-UHFFFAOYSA-N CC(C)C(C(=O)OC(C)(C)C)N1C(=O)C(NC(=O)OCc2ccccc2)CS1(=O)=O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +KVCZHYWCDINILX-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2cccc(F)c2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GZGAUPKYVDWVMJ-ZWNOBZJWSA-N COC(=O)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DCNXUQZJVFTNHN-UHFFFAOYSA-N Cc1cc2c(cc1O)CCc1c-2ccc(O)c1C chembl_34 5.0 4.0 4.0 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GSDSWSVVBLHKDQ-SNVBAGLBSA-N C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PJHJHZHXSZFCGS-LCQOSCCDSA-N Cc1ccc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3SC2)cc1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KIMVFNRORWGAHE-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)COc2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UBWDTQDIHIGAKH-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)OCc2ccc(C)cc2)c1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YIVGWWISQMVJHT-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)OCc2c(Cl)cccc2Cl)c1 chembl_34 7.0 [] [] [] gram-negative +HSUOMAAHVNOZIB-MWJKMEKKSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)C)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +OYDVERACJVZDME-ADKOJLCPSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +OMMQYCKANCODNS-YIUNGAEGSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCC(C)(C)CO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +YWIVOUCSOAETRW-UHFFFAOYSA-M COc1cc2c(cc1C[N+](C)(C)CSc1ccccc1)CCc1ccccc1-2.[Br-] chembl_34 5.0 6.0 acid-fast +KCWDRMKPLNYFEA-UHFFFAOYSA-N CCCCCCCCCn1ccnc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +IVQJYYYWCOEQQE-VJFMUMEUSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)c(CNCCN(C)C)c(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(NCc4cccc(/C=C/c5ccc(Cl)cc5)c4)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +POLLTEFOCJDMPN-UHFFFAOYSA-N CNC(=O)c1cccc(NC(=O)Cc2cccc(Cl)c2)c1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +OQUAOWXJZORHNO-UHFFFAOYSA-N CCn1c2cc(N3CCN(C)CC3)c(F)cc2n2c(=O)[nH]c(=O)cc12 chembl_34, spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YTJKDYXWJQXARE-VLGOSVMCSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +HJWHLMNTBGHNQB-AUHYMTARSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3c4ccccc4SC[C@@H]3[C@H]12.[Na+] chembl_34 5.0 5.0 gram-positive +YKSVWCMFALZBNX-GMSKGLBDSA-N CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(CCO)CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +SYGDJJBHXWNWRW-NSHDSACASA-N COC(=O)c1cc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)no1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MNLSUJGUPANTQB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(C)cc21 chembl_34 5.0 5.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VKHZZEUUOHGTMB-MQWQBNKOSA-N COc1ccc(CCN(CCC(=O)Nc2cnc3ccccc3c2)C(=O)[C@H](N)CCCN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +GNYUUUNMUQAFNC-UHFFFAOYSA-N CCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1 chembl_34 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AJMZGFPXKPITST-NVXWUHKLSA-N Cc1c(N2C[C@@H](N)[C@@H](C3CC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +AJMZGFPXKPITST-DOTOQJQBSA-N Cc1c(N2C[C@@H](N)[C@H](C3CC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +OPGBFXUKEQRDKW-MGPLVRAMSA-N Cc1c(N2CC[C@H](C)[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CNHUNPQEMUPFEV-RFAUZJTJSA-N Cc1c(N2C[C@@H](C)[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +GBAQZLHLPDANSD-HNNXBMFYSA-N Cc1c(N2CCC[C@H](NC3CC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.5 6.5 [] [] ['Alkaloids'] gram-positive +YGBAFGIZXOOHHY-GFCCVEGCSA-N CC(=O)NC[C@H]1CC(c2ccc(-n3cccn3)c(F)c2)=NO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HJLIVCIKBYIKHB-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3cc(-c4ccccn4)on3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GYBVXZDBKBWSNH-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2CC2c2cccc(C(F)(F)F)c2)CC1 chembl_34 5.0 4.0 4.5 [] [] ['Alkaloids'] gram-positive +HLZZOGIMYOXIRK-ZYMKUVSPSA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(C#N)cc2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 7.0 6.5 gram-positive +PIEWPVKLJMCBPC-PUXHHYDZSA-N C[C@H]1c2ccc(-c3ccc([N+](=O)[O-])cc3)c(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21 chembl_34 6.0 gram-positive +NIOAGUZTTGFPGK-ILBGXUMGSA-N COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc(OC)c3O[C@@H]2CO)ccc1O chembl_34 6.0 5.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DZIGJEGEZKMYCO-AWEZNQCLSA-N COCCN[C@H]1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HDNJXFOLHCGNSR-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CCC3CN4)nc21 chembl_34 6.0 6.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +SYLREKHIKALRPX-UHFFFAOYSA-N CC1(N)CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +VYINSVRGRYPLPD-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)C3)nc21 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CKJSPTKASJAJQK-WBIVCOHHSA-N COc1ccc(C(=O)CC(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cn1 chembl_34 7.0 7.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +YYIDJJYOMVSFJU-QRRKZIHISA-N Cc1cc2nc(C(O)[C@@H](CCc3ccccc3)NCC(O)[C@H](N)CCCN)oc2cc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ONVFESCMWFDUJQ-XYURVEJXSA-N COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc(OC)c3O[C@@H]2CO)ccc1O chembl_34 6.0 ['Flavanones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YKHKYIPHWVOAPA-AWEZNQCLSA-N Cc1c(N2CC[C@H](NC3CC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +AUUKUAHPMHVZJL-LLVKDONJSA-N Cc1c(N2CC[C@@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.5 7.25 [] [] ['Alkaloids'] gram-positive +BWWJJEXAWHIZKB-ZDUSSCGKSA-N Cc1c(N2CC[C@H](NCCF)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +QWAWTNNQWBSDDT-UHFFFAOYSA-N COc1ccc(-c2ccc(C3=NOC(CNC(C)=O)C3)cc2)ccc1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CYYHRXRIXCOJRE-UHFFFAOYSA-N CC(=O)NCC1CC(c2cc(F)c(N3CCOCC3)c(F)c2)=NO1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IAEZEQWXXHOOGM-CQSZACIVSA-N CC(=O)NC[C@H]1CC(c2ccc(-n3ccc(C#N)c3)c(F)c2)=NO1 chembl_34 6.0 5.0 gram-positive +OZORNYDGNLNQJZ-GFCCVEGCSA-N C/C(S)=N/C[C@H]1CC(c2cc(F)c(N3CCOCC3)c(F)c2)=NO1 chembl_34 6.0 5.5 [] [] ['Polyketides'] gram-positive +PVWWGYYXXQJWEH-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CC3CN4)cc21.CS(=O)(=O)O chembl_34 6.0 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SYQVDGICCHUKDZ-UHFFFAOYSA-N CC1(N)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AZGBDENTKYNCPV-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)C3)cc21 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +RVNQVLKSRHANIY-VIODNGCUSA-N COc1ccc(/C=C/C(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1 chembl_34 5.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +WTDDXWMDGQENLF-UHFFFAOYSA-N Cc1c(N2CCCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +DUJZHWAIAPRENU-UHFFFAOYSA-N Cc1c(N2CCC(CN)(C(F)(F)F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +BQTSEUDXIDDLGD-MBANDDHJSA-N CC1(CN)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N/OCc1ccccc1.Cl chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +WZMLJCSFWWFOPF-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]cc1-c1ccc(Cl)cc1Cl chembl_34 6.0 acid-fast +USSJFIVOAUGHEA-SUHNACCMSA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2cnc(N(C)C)nc2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 6.0 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +DDYXCDQWNXCDPH-BVPACFRPSA-N Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(CCC(=O)O)[n+]1CCCN.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F chembl_34 6.0 gram-positive +NDAMAXQNAKSMPE-UHFFFAOYSA-N CC(C)Oc1ccc(-c2cc(=O)c3ccccc3o2)cc1 chembl_34 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YVYVXWKZNIBPBD-UHFFFAOYSA-N CN1C2CCC1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C(C)(C)C)C2.CS(=O)(=O)O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KOAOXFPIOASRAH-SCEXQLFWSA-N Nc1nc(/C(=N/OC(C(=O)O)c2cc(O)c(O)cn2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])C(/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)cs1 chembl_34 6.0 6.0 gram-positive +LTCSCVPVLHHYHA-MBHRIBFBSA-N COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(OC(C)=O)cc(OC(C)=O)cc5O4)ccc3O[C@@H]2COC(C)=O)ccc1OC(C)=O chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MEMSRXGUYYACBM-LBPRGKRZSA-N Cc1c(N2CC[C@H](NCC(F)(F)F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IVQFSHLKPMWIHO-BLLLJJGKSA-N Cc1c(N2C[C@@H]3CCN[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +JOHVRQYRUFMDOF-IRXDYDNUSA-N Cc1c(N2CC[C@@H]3NCCC[C@@H]32)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +ACLWIYMAGWBFBX-MHVDTSALSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CN.Cl chembl_34 7.5 6.5 [] [] ['Alkaloids'] gram-positive +KUPCMNHSRONILW-UHFFFAOYSA-N COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KOPRSEADRLTRBR-UHFFFAOYSA-N CC(N)P(=O)(O)CC(CCCc1ccccc1)C(=O)O chembl_34 4.0 4.0 [] [] [] gram-positive +RQSAOSHNBJFBJS-UHFFFAOYSA-N CCOC(=O)c1c[nH]cc1-c1ccc(Cl)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HFMRDDBZZFHXBD-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4CC4c4ccccc4)c3c2F)CC1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +ZOHXUHZGFXALPL-MRQXEPQISA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)C2=CCCCC2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 6.0 6.5 [] [] ['Polyketides'] gram-negative +RTIXKCRFFJGDFG-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 chembl_34 4.5 4.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JRFZSUMZAUHNSL-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ORHNHLHZWBMJGP-LBPRGKRZSA-N CN[C@H]1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +ARQVIHXPVXCUFF-GUYCJALGSA-N Cc1c(N2CC[C@@H]3CCNC[C@@H]32)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +QPYPHVIKUCZQIL-UHFFFAOYSA-N CCNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VKVIXYMSZGGLGO-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CCC(C3)N4)nc21.CS(=O)(=O)O chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +CBTZIZOGRLKVTG-NAWISMDQSA-N CS(=O)(=O)O.C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@@H]1N chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KKJISHNDUHXWKG-IMVWOWLCSA-N CC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@H]1N.Cl chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +PZNYLSNDBVUFMK-NINDAPLJSA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(N(C)C)cc2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 6.0 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +HANPEKCGUZAVLS-UHFFFAOYSA-N Cc1c(N2CCC(CNCCF)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 8.5 6.5 [] [] ['Alkaloids'] gram-positive +UZDQAKCZSLBAOL-UHFFFAOYSA-N CC(=O)NCC1CC(c2ccc(C3=CCN(C(=O)CO)CC3)cc2)=NO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KRCIDRUSROEVCS-CYBMUJFWSA-N CC(=O)NC[C@H]1CC(c2ccc(-n3cccc3)c(F)c2)=NO1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OZJRKLIJCGGJEA-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)nc21.CS(=O)(=O)O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +HQVGEHQNGUSQSX-HKALDPMFSA-N CCOC(=O)C1CC(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)=NO1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WYOINQVJSPWBBM-PIVQAISJSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=NOC(C(=O)N4CCOCC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RODBLGHTIMBNSU-KZUDCZAMSA-N CC(=O)NCC1CC(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)=NO1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XSVBBFWQBRNBOS-FIRIVFDPSA-N COc1cc([C@H]2Oc3cc(-c4cc(=O)c5ccc(OC(C)=O)cc5o4)ccc3O[C@@H]2COC(C)=O)ccc1OC(C)=O chembl_34 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ILJHZGAHUBQWII-UHFFFAOYSA-N COC1CCC(c2ccc(C3=CC(CNC(C)=O)OC3=O)cc2)CCC1=O chembl_34 6.0 5.0 [] [] [] gram-positive +IOOBYXNXRDCQBG-CYBMUJFWSA-N CC(=O)NC[C@H]1CC(c2ccc(N3CCOCC3)c(F)c2)=NO1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VFZPFOGIXYGSAS-LLVKDONJSA-N CC(=O)NC[C@H]1CC(c2cc(F)c(-n3ccnc3)c(F)c2)=NO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IMPXTCIWIILKMQ-UHFFFAOYSA-N CC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CCN1C chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +SQLSNPSKTDCXPN-FUKCDUGKSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=NOC(c4ccncc4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XWZIKBSHYVYGPW-GNRCEJMYSA-N C[C@H]1c2ccc(-c3ccccc3)c(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PSCHSSKNIZEWEN-FFJFMVILSA-N C=Cc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C1[C@H]2C chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HLMKEIJIUSTBAH-GOTSBHOMSA-N COc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccc(O)cc5)oc4c3O[C@H]2CO)ccc1O chembl_34 6.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UWMHBGRYDVPKHJ-CYBMUJFWSA-N CC(=O)NC[C@H]1CC(c2ccc(-n3cc(C#N)cn3)c(F)c2)=NO1 chembl_34 6.0 5.0 gram-positive +XPXVAHSZDHKCBP-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)cc21.Cl chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +MFQQXUBWDAEFEQ-ZVAWYAOSSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=NOC(CN4CCN(C(C)=O)CC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CYZKABVRITVCDA-YFZNFVDXSA-N CO/N=C1\CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CN.Cl chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +OMIPKISOSVSNES-UHFFFAOYSA-N CCOC(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +KFGXRZQWZZENCE-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(c4ccccc4)C3)cc21.CS(=O)(=O)O chembl_34 6.0 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MRZHAYCHQJSWCS-CWQZNGJJSA-N COCCNC(=O)C1CC(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)=NO1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTOVFKAAQMORTN-BIIWWJOBSA-N CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@]1(C)CN.Cl chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +UVKUBMWXVUNNEX-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2CC2c2ccccn2)CC1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] acid-fast +IWONAQBIRHEPBR-WNGBNXJRSA-N N#Cc1sc(C(O/N=C(\C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])C(/C=C/C[n+]4cccc5ccccc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O chembl_34 7.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NMICSFNNFDNGEL-ILBGXUMGSA-N COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O[C@@H]2CO)ccc1O chembl_34 6.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JHAGUZMBVJUIGE-UHFFFAOYSA-N CCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1 chembl_34 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IUZNDYHFIGGVLG-AWEZNQCLSA-N CCCN[C@H]1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C1 chembl_34 6.5 6.5 [] [] ['Alkaloids'] gram-positive +OPGBFXUKEQRDKW-QFYYESIMSA-N Cc1c(N2CC[C@H](C)[C@@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +ZBNSKAZSACITID-UHFFFAOYSA-N Cc1c(N2CCC3(CCCC3N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +FBNITSCSCJILQW-UHFFFAOYSA-N Cc1c(N2CCCCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +AWIPPEDSKGOSFN-UHFFFAOYSA-N CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)cc2)=NO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FJMAVPGWMUEDMW-UHFFFAOYSA-N CN1C2CCC1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C(C)(C)C)C2.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HGQOLUIDRQBGTL-UHFFFAOYSA-N CCC(CP(=O)(O)C(C)N)C(=O)O chembl_34 6.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NIRHLZMZSFNIRU-LFHFVPMRSA-N COc1ccc(C(=O)/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1 chembl_34 7.0 7.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +NCBTWQPOFKXDGL-FOKFTXDMSA-N NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)CSc1ccc(Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] [] gram-negative +VZSMOFOYMTXSOR-JWQCQUIFSA-N COc1cc([C@H]2Oc3cc(-c4cc(=O)c5ccc(O)cc5o4)ccc3O[C@@H]2CO)ccc1O chembl_34 6.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ICEFTLYIAANHCD-ZDUSSCGKSA-N CCN[C@H]1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +VBWDQBVFYQGVCE-GFCCVEGCSA-N CC(=O)NC[C@H]1CC(c2cc(F)c(N3CCNCC3)c(F)c2)=NO1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XXMTZJAOTDLVPX-LYKKTTPLSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=NOC(CN4CCOCC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ODNPMLFTFUFGKK-NILKIKDOSA-N NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)c1nc(C(=O)Nc2ccc3ccccc3c2)co1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NZBIALFDGLVHMQ-OOBOOQMNSA-N NCCC[C@@H](N)C(O)CN[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SFRWAQQYOKULLR-GOTSBHOMSA-N COc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccccc5)oc4c3O[C@H]2CO)ccc1O chembl_34 6.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OIGXIKNXSOYOOJ-KKSFZXQISA-N Cc1c(N2C[C@@H]3OCC[C@]3(CN)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +RQVLKDUCOKYMBH-BETUJISGSA-N Cc1c(N2C[C@H]3CNC[C@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +COWFHTPTQCUOOY-WBMJQRKESA-N Cc1c(N2CC[C@@H]3CNC[C@@H]32)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +ZOVQBDXTGCSAJB-PEYYIBSZSA-N Cc1c(N2CC[C@@H]3[C@H](N)[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +QJBZDBLBQWFTPZ-UHFFFAOYSA-N O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl chembl_34 5.0 acid-fast +OMICQBVLCVRFGN-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DTWBPWINMUHOOF-CYBMUJFWSA-N CC(=O)NC[C@H]1CC(c2ccc(N3CCCC3)c(F)c2)=NO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OJIBEVYMRPFNJR-XXADTQFRSA-N N#Cc1ccc(C(O/N=C(\C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])C(/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)c(O)c1O chembl_34 5.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +SKOLNNBHSKAUMT-WNSKOXEYSA-N Cc1c(N2C[C@@H]3CCCC[C@]3(CN)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +ITAYDTXYGHMORV-CVEARBPZSA-N Cc1c(N2C[C@@H]3OCCN[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QMMBMZUPEXXIEN-ZIAGYGMSSA-N Cc1c(N2C[C@H]3CCNC[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +RFKHLOXCTWUEKQ-UHFFFAOYSA-N CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NFLRJYUWBGOYER-CYBMUJFWSA-N C/C(S)=N/C[C@H]1CC(c2ccc(-n3cccc3)c(F)c2)=NO1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XHYIEQLPFFXJLA-UHFFFAOYSA-N CCOC(=O)c1cn(Cc2ccccc2)cc1-c1ccc(OC)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LUBPDUZNFQDJPY-GBUPLUEPSA-N NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)c1nc(C(=O)Nc2cnc3ccccc3c2)co1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HQVQWQSXPXHAJX-UHFFFAOYSA-N COC(=O)N1CC=C(c2ccc(C3=NOC(CNC(C)=O)C3)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VWDNOQUSYJKFPN-XWASNXTISA-N CO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CN.Cl chembl_34 5.5 5.5 [] [] ['Alkaloids'] gram-positive +WCHHMUFTBNHQPW-UHFFFAOYSA-N COc1cc(Cc2c[n+](C)c(N)nc2N)cc(OC)c1OC.[I-] chembl_34 4.0 5.0 gram-negative +UWRAARMDOOZEIS-UHFFFAOYSA-N NC(=O)c1c[nH]cc1-c1ccc(Cl)cc1Cl chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] acid-fast +AJFUPROGEMKUQB-QKEGZMEFSA-N NCCC[C@@H](N)C(O)CN[C@H](CCc1ccccc1)c1nc(C(=O)Nc2cnc3ccccc3c2)co1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +JKUQJDOBPDLXLC-UHFFFAOYSA-N Cc1c(N2CCCN2C)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BNNIEBYABSNREN-PWUUFGKWSA-N C=C(C)CC(OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 chembl_34 4.0 5.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +GLIQBYYXRIYCOH-MNMPKAIFSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@H](F)C3)nc21.CS(=O)(=O)O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +RDCBIZFJQXLFJI-SXMBIPSUSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN.Cl chembl_34 8.0 7.5 [] [] ['Alkaloids'] gram-positive +CVLPHHOAHQEPLM-UHFFFAOYSA-N CSC(CP(=O)(O)C(C)N)C(=O)O chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +TYCAMKSFODZPIS-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]cc1-c1cc(Cl)cc(Cl)c1 chembl_34 5.0 acid-fast +CPRBCLJCZPOSHT-NEXVATJISA-N NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)C(O)c1nc2ccccc2s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +SEBFKMXJBCUCAI-HKTJVKLFSA-N COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O chembl_34 5.0 ['Dihydroflavonols', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YYHONWKFVPUOSJ-UHFFFAOYSA-N O=c1cc(-c2ccc(OCCO)cc2)oc2ccccc12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HTPFAXVZLDPCJG-MGPLVRAMSA-N CN[C@@H]1CN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C[C@@H]1C chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +TWBXWLOPKNXPRJ-UHFFFAOYSA-N Cc1c(N2CCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RFKHLOXCTWUEKQ-CQSZACIVSA-N CC(=O)NC[C@H]1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZJELJDHRANUCCM-UHFFFAOYSA-N CNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +KNHLHFDFFDCJJR-UWVGGRQHSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4C[C@H]3CN4)nc21 chembl_34 6.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +IYWKETRMPNHRCE-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4CC4c4ccccn4)c3c2F)CC1 chembl_34 4.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PZPOKZVHLHLVQK-WNGLNPKMSA-N CCCCC(=O)CC(=O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +GBAQZLHLPDANSD-OAHLLOKOSA-N Cc1c(N2CCC[C@@H](NC3CC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +XXVGIEKADYFHOF-WHFBIAKZSA-N C[C@@H](CP(=O)(O)[C@@H](C)N)C(=O)O chembl_34 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QSRZFUYBZRSSNF-PDUVUYJXSA-N COc1ccc(C(=O)CC(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1 chembl_34 7.0 7.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +ZYWKQKQEAVWKHD-ILBGXUMGSA-N COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@@H]2CO)ccc1O chembl_34 7.0 6.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AJMZGFPXKPITST-RDJZCZTQSA-N Cc1c(N2C[C@H](N)[C@H](C3CC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +UZDQAKCZSLBAOL-QGZVFWFLSA-N CC(=O)NC[C@H]1CC(c2ccc(C3=CCN(C(=O)CO)CC3)cc2)=NO1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WPARTNAOUNGZRW-CYBMUJFWSA-N CC(=O)NC[C@H]1CC(c2cc(F)c(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XRSXCUKNZCMZCH-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CCC3CN4)cc21 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UPBRMTHXOSWKLD-LPJGFKLNSA-N CC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@@H]1N.CS(=O)(=O)O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +XTOVFKAAQMORTN-ZRASAZTRSA-N CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN.Cl chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +HPOCGNHBIFZCAN-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +TULGUDROAKCRQF-MQWQBNKOSA-N Cc1ccc(CCN(CCC(=O)Nc2cnc3ccccc3c2)C(=O)[C@H](N)CCCN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MMCYEQQHYMIKMD-FFJFMVILSA-N C#Cc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C1[C@H]2C chembl_34 6.0 [] [] [] gram-positive +RNEBFSLHJFKBJO-ZJSXRUAMSA-N COc1cc([C@H]2Oc3cc(-c4oc5cc(O)ccc5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O chembl_34 4.0 ['Flavonolignans', 'Flavonols'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MBNGWHIJMBWFHU-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HXDSENNGNINECW-UHFFFAOYSA-N Cc1c(N2CCCO2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PJNTUTHVPWKBJA-FPTDNZKUSA-N Cc1c(N2C[C@@H]3CCCC[C@]3(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ITAYDTXYGHMORV-HZPDHXFCSA-N Cc1c(N2C[C@H]3NCCO[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GBAQZLHLPDANSD-UHFFFAOYSA-N Cc1c(N2CCCC(NC3CC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +HTPFAXVZLDPCJG-QFYYESIMSA-N CN[C@H]1CN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C[C@@H]1C chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +GLIQBYYXRIYCOH-ZVWHLABXSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@@H](F)C3)nc21.CS(=O)(=O)O chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +MTMCLFVYVMZOLP-BKSWBJRFSA-N COc1ccc(C(=O)/C=C/C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1 chembl_34 6.0 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +NLTAOJSBWKLHME-UHFFFAOYSA-N Cc1c(N2CCC(O)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 7.25 [] [] ['Alkaloids'] gram-negative +VFTKROGUXCUSEX-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 8.5 7.25 [] [] ['Alkaloids'] gram-positive +UGRLROASGRWGAN-UHFFFAOYSA-N Cc1c(N2CCCC(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.5 6.5 [] [] ['Alkaloids'] gram-positive +HTPFAXVZLDPCJG-QLJPJBMISA-N CN[C@@H]1CN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C[C@H]1C chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +QMSIIPMNBTZUTQ-LLVKDONJSA-N C/C(S)=N/C[C@H]1CC(c2cc(F)c(-n3ccnc3)c(F)c2)=NO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OUAUPBVJKMNGLF-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CF)C3)nc21.CS(=O)(=O)O chembl_34 5.0 6.5 [] [] ['Alkaloids'] gram-negative +CBTZIZOGRLKVTG-BTJVGWIPSA-N CS(=O)(=O)O.C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@H]1N chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +HPVPIWVYPYQPHY-VPHXOMNUSA-N CNC(=O)C1CC(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)=NO1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ACLWIYMAGWBFBX-YKEVOXPZSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)CN.Cl chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +ASLBMNKEVTVLHM-UHFFFAOYSA-N OCc1cn(Cc2ccccc2Cl)cc1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] [] acid-fast +ZDJGJPKEGRGJDG-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4CC4c4ccc(F)cc4)c3c2F)CC1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +SJZVVPXZCBBHOT-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2C3CCCCC32)CC1 chembl_34 4.0 4.0 5.5 [] [] ['Alkaloids'] acid-fast +HPCSEHOWZLDWHU-UHFFFAOYSA-N Cc1c(N2CCC(N(C)C3CC3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CNHUNPQEMUPFEV-VFZGTOFNSA-N Cc1c(N2C[C@H](C)[C@@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +AJMZGFPXKPITST-WBVHZDCISA-N Cc1c(N2C[C@H](C3CC3)[C@@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +CYYHRXRIXCOJRE-GFCCVEGCSA-N CC(=O)NC[C@H]1CC(c2cc(F)c(N3CCOCC3)c(F)c2)=NO1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RKIJLMAGSQPZEX-UHFFFAOYSA-N COc1ccc(-c2c[nH]cc2[N+](=O)[O-])c(Cl)c1 chembl_34 5.0 acid-fast +YGILBIXGAHSGPX-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2CC2c2ccc(F)cc2)CC1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +BLXLSCWSLDXQSF-MRQXEPQISA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccccc2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 6.0 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +SFPWNUTWFYUGGX-REDYMSDKSA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(F)cc2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 7.0 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +PXFFYMNCHJGGFY-PTHPGSLXSA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccsc2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 6.0 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +VWWCRCMHNZIWGX-HTOIPBTDSA-N NCCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1CCC(=O)O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F chembl_34 6.0 gram-positive +IYWWWCMDXUNCPF-GFCCVEGCSA-N CC(=O)NC[C@H]1CC(c2ccc(-n3ccnc3)c(F)c2)=NO1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CZKDOIIICOJKSF-UHFFFAOYSA-N CCNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +XTOVFKAAQMORTN-IRKHHEPDSA-N CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@]1(C)CN.Cl chembl_34 7.5 6.5 [] [] ['Alkaloids'] gram-positive +QXRUCCDIYORSIZ-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]cc1-c1ccc(Cl)c(Cl)c1 chembl_34 5.0 acid-fast +NLWCLYJCAIJWFA-ANIZZRQQSA-N Cc1cc2nc(C(O)[C@@H](CCc3ccccc3)NC(=O)[C@H](N)CCCN)oc2cc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +IWQDCAZFILIGDQ-ZQWAWDFXSA-N COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(OC(C)=O)cc(OC(C)=O)cc5o4)ccc3O[C@@H]2COC(C)=O)ccc1OC(C)=O chembl_34 7.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DWKHLDHQNZXHSG-ASSNKEHSSA-N Cc1c(N2C[C@@H]3COC[C@]3(CN)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +WVXAUICBQMLGGS-UHFFFAOYSA-N COC1CCC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)CCC1=O chembl_34 6.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WCRVYIZHQXJKDN-UHFFFAOYSA-N COC1CCC(c2ccc(C3CC(CNC(C)=O)OC3=O)cc2)CCC1=O chembl_34 5.0 4.0 [] [] [] gram-positive +GTQULBMUHWIQCZ-UHFFFAOYSA-N CC(=O)NCC1CC(c2ccc(C3=CCN(C(C)=O)CC3)cc2)=NO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RQJGQASPJVCDAU-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1.Cl chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +QXNOSGDKQAIMRL-UHFFFAOYSA-N CC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CCN1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +RYQSZLBAAXBMHA-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CC3CN4)cc21 chembl_34 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LFJDLIWGUZJWMJ-XLLULAGJSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=NOC(C(N)=O)C3)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +LEJNGTKTHRKDBX-UHFFFAOYSA-N Cn1cc(C(=O)O)c(-c2ccc(Cl)cc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DWYNYKLTOWXZPM-UHFFFAOYSA-N CCOC(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccc(OC)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QLXDWEQFRPEVDV-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N2CC2c2ccccc2)CC1 chembl_34 5.0 4.0 5.5 [] [] ['Alkaloids'] acid-fast +YCVWRCYZBNMELG-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(N4CC4c4cccc(C(F)(F)F)c4)c3c2F)CC1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WHXHAHNRHHJDLQ-RNQCOCHPSA-N CCOC(OCC)c1ccc(C(=O)CC(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1 chembl_34 6.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +KPAPPGRSZVKDJC-LIEVKECXSA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccoc2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 6.0 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +XBXVVTMNRUIPIX-ZEQKJWHPSA-N COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@@H]2CO)cc(OC)c1O chembl_34 5.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GCUMQFLUDKFIJH-DNVKUUNQSA-N COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O[C@@H]2CO)ccc1O chembl_34 6.0 ['Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BWWJJEXAWHIZKB-CYBMUJFWSA-N Cc1c(N2CC[C@@H](NCCF)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +OPGBFXUKEQRDKW-HWPZZCPQSA-N Cc1c(N2CC[C@@H](C)[C@@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +OCAOFVVJBOIANF-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(c4ccccc4)C3)nc21.CS(=O)(=O)O chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +DAGLPJRKIBBBCN-KZUDCZAMSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=NOC(CN(C)C)C3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SKADUEYHFDHYKW-KTQQKIMGSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=NOC(c4ccccn4)C3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QEYUTORLTFVDOI-VNHYZAJKSA-N CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(N)cc4)nn3)[C@H]2S1(=O)=O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +WAFSKMWPCJPQOS-PUXHHYDZSA-N C[C@H]1c2ccc(-c3ccc(N)cc3)c(O)c2C(=O)C2=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3[C@@H](O)C21 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LWFJEGQUKUEIRY-ZEQKJWHPSA-N COc1cc([C@H]2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3O[C@@H]2CO)cc(OC)c1O chembl_34 5.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HRVZACOQSFRTKH-MRXNPFEDSA-N CC(=O)NC[C@H]1CC(c2ccc(-c3ccncc3)cc2)=NO1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ACLWIYMAGWBFBX-LSCJKQPPSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CN.Cl chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +LOWLDRNDDVQYLB-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] [] acid-fast +NQJUAWGBMCFNQJ-FOKFTXDMSA-N NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)COc1ccc(Cl)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ZSQKMQKVUUZZQN-BVPACFRPSA-N NCCC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1CCCC(=O)O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F chembl_34 7.0 gram-positive +JCQLCOYDOFXLDL-UHFFFAOYSA-N C=CCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IVQFSHLKPMWIHO-WBMJQRKESA-N Cc1c(N2C[C@H]3CCN[C@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +OIAGICXRRZIQDE-UHFFFAOYSA-N CCNCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +LPFFKRSIFTURFF-SUMWQHHRSA-N Cc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.75 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MXSNCHPXNXHHGK-UHFFFAOYSA-N CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +LSQLUJUHKRBZAB-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C4CCC3CNC4)nc21.CS(=O)(=O)O chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +UFBRNJDSGCBBOD-RNCFNFMXSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](CN)[C@@H](F)C3)nc21 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +XIAIOILDZXFXJQ-BDROLASLSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](CN)[C@H](F)C3)nc21.CS(=O)(=O)O chembl_34 8.0 6.5 [] [] ['Alkaloids'] gram-positive +IAPDEPRLXSYPGB-UHFFFAOYSA-N CC1(C)OCC2(CO1)CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2(C)CN.Cl chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +XXVGIEKADYFHOF-UHFFFAOYSA-N CC(CP(=O)(O)C(C)N)C(=O)O chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YPILDURZUUKHOF-VUWPPUDQSA-N CCCCCCCC(CP(=O)(O)[C@@H](C)N)C(=O)O chembl_34 4.0 4.0 ['Branched fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +PIIJJDCBTSINNQ-NFYLISQSSA-N NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)C(O)c1nc2cc(Cl)ccc2o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UXAFTQFBUSGMJP-JWQCQUIFSA-N COc1cc([C@H]2Oc3cc(-c4cc(=O)c5ccccc5o4)ccc3O[C@@H]2CO)ccc1O chembl_34 7.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ASXNBCZKIRPSCF-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CF)C3)cc21 chembl_34 6.0 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HBMVAUYZIMXALK-KIYNQFGBSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=NOC(C#N)C3)c(F)c2)C(=O)O1 chembl_34 6.0 4.5 gram-positive +NRWQQGHDYOOOJJ-SXMBIPSUSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1(C)CN.Cl chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +BBORJSJIGHHHFN-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]cc1-c1cccc(Cl)c1Cl chembl_34 5.0 acid-fast +LHBFEGFMZYLNNO-DZGNYWRLSA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(N(C)C)nc2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 6.0 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +WVUMGYMBGRWHSK-UJRAWLLGSA-N C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2cnn(C)c2)[C@H](O)[C@@H]1O)[C@H](C)O chembl_34 6.0 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +FOFBFZHGJOBVOX-FIEAMVLQSA-N N#Cc1cc(C(O/N=C(\C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])C(/C=C/C[n+]4cccc5ccsc54)CS[C@H]23)c2csc(N)n2)C(=O)O)cc(O)c1O chembl_34 6.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +ZGHORMOOTZTQFL-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SZYAAQHUIPPDML-UHFFFAOYSA-N CC(=O)NCC1CC(c2cc(F)c(N3CCOCC3)c(Cl)c2)=NO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FGBFBZGOVKNZEI-LLVKDONJSA-N CC(=O)NC[C@H]1CC(c2ccc(-n3cncn3)c(F)c2)=NO1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VKZNRDPELSYJLL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(N3CCN(C)CC3)nc21 chembl_34 5.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +LVZSNQPBPUONNY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCCC3)nc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ACYUZCPZMAAGRY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCNCC3)nc21 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +IWZVZCRJUGDOLC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(C)CC3)nc21 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +ANJHIOPHDYRPPG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4)CC3)nc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DEWRTGVTQNRBFF-ZJSXRUAMSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCCC4)CS[C@H]12 chembl_34 6.0 gram-positive +LAAWENYNWYJVNW-GJNZIGLFSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(CC3)C(O)C4)CS[C@H]12 chembl_34 6.0 gram-positive +NBCISBGVJMPWRN-UHFFFAOYSA-N Cn1cc[n+]2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5cnc(N)s5)C4SC3)nc(N3CCOCC3)cc12 chembl_34 5.5 6.0 gram-negative +OZUQZAVNWMDKBI-UHFFFAOYSA-N CCCC[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 6.0 6.5 gram-negative +ZRRSHHTUEMQMNA-WYTIIRNLSA-N CC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.5 6.0 gram-positive +AEZHLKLKXDQVKH-UHFFFAOYSA-N Cc1c(F)ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c1F chembl_34 6.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YSBYRJYUZXQXTR-UHFFFAOYSA-N Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c(F)c1 chembl_34 6.0 6.5 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PYHYGIPVYYRJHU-BKBOXICASA-N CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC(=O)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CWOAIVHHVKMUKI-UHFFFAOYSA-N CCCSCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.5 6.0 [] [] [] gram-negative +VBNITGRGLZJYQN-UHFFFAOYSA-N O=C(OCCCl)c1cnccn1 chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +HWKFEMVGLNGHOJ-UHFFFAOYSA-N C[n+]1c(-c2ccccc2)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 5.5 6.0 gram-negative +JQELYZRKJRMRPA-UHFFFAOYSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCCC4)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.5 7.0 gram-negative +ZMERKHPLDLRONW-UHFFFAOYSA-N O=C(CN1Cc2c(Cl)cccc2N(CCCc2ccccc2)S1(=O)=O)NO chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +RMZWTDHYUIISOJ-STQMWFEESA-N O=C(CCl)NC[C@H]1CN(c2ccc3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KDEODQWWUJUPSX-RYUDHWBXSA-N O=C(NC[C@H]1CN(c2ccc3c(c2)OC[C@@H]2CCCN32)C(=O)O1)C(F)F chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HYCAAKPDVVKLFS-JQWIXIFHSA-N C/N=C(\S)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PJABDBLAJSDQEX-UHFFFAOYSA-N CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)c1cccnc21 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WJJYDNKVEGMTBM-XPCCGILXSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)C2SC1 chembl_34, spark 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YJPASBYDCPRNPD-UHFFFAOYSA-N Cc1ccc(OC(=O)c2cnccn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RKKNAOHQSRYDHF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCN)nc21 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RYNUBXOMGOJYGZ-LDGZVTNRSA-N C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)[C@@H]2CC[C@H]1C[C@@H](O)C2 chembl_34 6.0 gram-positive +KCBWCBYHEHFRHQ-LNRTYGABSA-N C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.0 6.0 gram-positive +YXOXXCCLXWLWBV-UHFFFAOYSA-N Cc1cc(F)ccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)cc21 chembl_34 6.0 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KTBMCENDCYXNHT-UHFFFAOYSA-N O=C(CN1Cc2c(F)cccc2NC1=O)NO chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +DYRWTUITSIYILW-SNVBAGLBSA-N C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 chembl_34 7.0 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QZHPBYATQORZKU-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)C(C)(C)C)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O chembl_34, spark 5.0 5.5 [] [] [] gram-negative +DXQYVPZBKJTZFG-UHFFFAOYSA-N CCC(C)N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +MAIBTFDGAQELLG-WIYYLYMNSA-N O=C(C[N+]12CCN(CC1)CC2)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cc(Cl)ccc3Cl)CS[C@H]12 chembl_34 4.0 gram-positive +XAYFCWSAMHDMIN-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2c3ccc(F)c(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3ncc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YDDREXRVRFHCTO-UHFFFAOYSA-N CC(C)(C)c1csc(NC(=O)NCc2cccc(Cl)c2)n1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +OKYPYMBPRJRNTQ-UHFFFAOYSA-N Cc1ccc(-[n+]2c(N)cc(N)nc2SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)c(C)c1 chembl_34 5.5 6.0 gram-negative +VBHUHSOYPDAOFN-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(Cl)cc2Cl)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XJVFMQZLUIUEKO-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(C(F)(F)F)c(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GHTXWGBEQFZCPN-RCEYKGAOSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)C3SC2)c(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +KAKULFVMDUQZEX-FIQOPJFZSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)C3SC2)c(=O)c2cc(F)c(N3CCCC3)cc21 chembl_34, spark 6.0 4.0 [] [] [] gram-positive +HGHXQBGJAZHVKE-UTDQBPBXSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC)c4csc(N)n4)C3SC2)c(=O)c2cc(F)c(N3CCSCC3)cc21 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LLCFETIXEYBYQN-ZGWDPMNWSA-N CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(COC(=O)c4cn(CC)c5cc(N6CCSCC6)c(F)cc5c4=O)CSC23)c2ccccc2)C(=O)C1=O chembl_34, spark 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DMTDYVFRFCTRAE-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CN=[N+]=[N-])C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O chembl_34, spark 6.5 6.0 gram-positive +KONLZZQLTABAAC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(N3CCCC3)nc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FQXWRYWIELRCDO-UHFFFAOYSA-N CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)CC1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +COCYGNDCWFKTMF-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 chembl_34, spark 4.5 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LRAPWJGDMPYFRU-UHFFFAOYSA-N O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YVDNRIALSFMZGJ-BCHBDCPOSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(O)cc(O)n3)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LREULBHURSLKHV-UHFFFAOYSA-N CC[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 6.0 7.0 gram-negative +MSVZGXAWIXGBKS-KAIHFIAWSA-N CCC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.0 6.0 gram-positive +WSMLKVHPNNGGGB-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WXPHGSBCAHVCSO-WZCBTVGLSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)O)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)C(C)C)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 7.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +IROZJDKUPXNCCQ-KLQHEOLQSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)O)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](COC(=O)C(C)C)(OC)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +WTFMCEXVAITAAK-ZHHFOIGNSA-N C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)C2CCCC1CC2 chembl_34 6.0 gram-positive +YDVAWWYTIHNTOG-GKTALLRGSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)c2cccc(CCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +KGUJIXZPRIITGH-UHFFFAOYSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[n+]3-c3ccc(O)cc3)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.5 6.5 gram-negative +SSEGZPIOENHJCB-UHFFFAOYSA-N CCNc1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)[n+]1C chembl_34 5.5 7.0 gram-negative +WBCXYACYBYDBSO-UHFFFAOYSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc[n+]3N)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.5 7.0 gram-negative +HDUJJXWYFJDZHL-FGZGFPADSA-N Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CC(=O)N5CCOCC5)cc4)OC[C@H]23)cs1.O=S(=O)([O-])O chembl_34 6.5 6.0 gram-positive +JGTRINIQYDHPMM-JSGCOSHPSA-N CC(C)C(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AQMXNGDQEPGTRM-UHFFFAOYSA-N CCCOC(=O)c1cnccn1 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +WTBRFPRZHSFQLI-VDRQLMOSSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)O)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](CO)(OC)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +OCEJMFYSEXHTNZ-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CN4CCCC4)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O chembl_34, spark 5.0 4.5 [] [] [] gram-positive +PELBKFZMQDRQGL-UHFFFAOYSA-N CCC(=O)N(C)CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.0 4.0 [] [] [] gram-positive +SUAQMVYKVFCPTE-UHFFFAOYSA-N CC(C)OCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.5 6.0 [] [] [] gram-negative +BCDUISSCCYHFOP-UHFFFAOYSA-N O=C(Oc1ccc([N+](=O)[O-])cc1)c1cnccn1 chembl_34 5.0 acid-fast +OSZVCYVJSWBKGW-RZFZLAGVSA-N Cn1cc(C(=O)O)c(=O)c2c3cc(N4C[C@@]5(C)C[C@@H]4CC(C)(C)C5)c(F)cc3ncc21 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GIGWARWXUBVFOT-UHFFFAOYSA-N O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RKXKXFMQAKQXFL-KYMQWJLESA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(N)cc(N)n3)CSC12)c1cnc(N)s1)C(=O)O chembl_34 4.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WOOOEQKWJSXVHF-WWUIIXLZSA-N CC(C)(C)C(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.0 6.0 gram-positive +PFNDNHVINJSDGW-UHFFFAOYSA-N O=C(CN1Cc2c(Br)cccc2N(CC2CC2)S1(=O)=O)NO chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ULSGTKAIZYJJHM-UHFFFAOYSA-N O=C(OCC(F)(F)F)c1cnccn1 chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +NLGMZDKUBIWVBY-WIYYLYMNSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CN5CN(CN(C5)C3)C4)CS[C@H]12 chembl_34 5.0 gram-positive +AFSDNFLWKVMVRB-UHFFFAOYSA-N O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 chembl_34, spark 3.75 4.75 4.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +NMPOZUFFTGGAMN-UHFFFAOYSA-N Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(C)NC(C)C4)cc32)cc1 chembl_34 6.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UNDKSFYVMMPOSB-UHFFFAOYSA-N Cc1ccccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QFNNBUQZNACEOM-UHFFFAOYSA-N O=C(CN1Cc2c(Cl)cccc2N(CC2CC2)S1(=O)=O)NO chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +PTSUFBVHUZRKBM-JQWIXIFHSA-N CO/C(S)=N\C[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WXQPTGHNXPNSSZ-GJZGRUSLSA-N CC(C)C(=O)NC[C@H]1CN(c2ccc3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VEZQJXOHJBCZNZ-JSGCOSHPSA-N CCCC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CVQIFMSCQAWLDO-ONGXEEELSA-N N=C(S)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RWQITHPBZFETEM-UHFFFAOYSA-N CCN(CC)CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.0 4.0 [] [] [] gram-positive +OKHRFTAPDNIKOX-SLTAFYQDSA-N C=C1C2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2C(C(=O)O)=CC1(C)C chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DNJURVMYAAXIKX-ZJSXRUAMSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(c3)CCCC4)CS[C@H]12 chembl_34 6.0 gram-positive +AWKTVWBRXRXGHW-SSEZXDKBSA-N C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)C2CCC1CC(=O)C2 chembl_34 5.5 gram-positive +QHRRXTXJJDMIRB-UHFFFAOYSA-N Cl.FC1=C(Cc2cc(Br)ccc2Cl)CNCC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +FFFYCHVYVLJLFD-YSRSCDBNSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)c2cccc(OCCCCCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +UITHLOUUYABLSM-UHFFFAOYSA-N C[n+]1cc(-c2ccccc2)c(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 5.0 6.0 gram-negative +ZCITYOFDXRKYEC-UHFFFAOYSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[n+]3-c3ccccc3)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.5 6.5 gram-negative +GIHUXKKEQVECAD-UHFFFAOYSA-N CN[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 4.5 6.0 gram-negative +ZNOYLTOCDJHOTF-UHFFFAOYSA-N Cn1cn[n+]2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5cnc(N)s5)C4SC3)nc(N)cc12 chembl_34 5.5 7.0 gram-negative +QTFCWCRYKUJTNR-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)CC1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +KFQOOSGSOZXWGX-BSEFSJEASA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC)c4csc(N)n4)C3SC2)c(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21 chembl_34, spark 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SNBUSOHKYBGMIZ-UHFFFAOYSA-N CC(C)SCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.5 5.0 [] [] [] gram-positive +MVOYSJSBHPWSMT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(=O)C3)nc21 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +AXCZNRNHTHKVAV-UHFFFAOYSA-N COc1ccccc1-c1ccc(CCC2CCCNC2)c(Cl)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PBAVKKUMNXUDMV-UHFFFAOYSA-N O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nc(-c2cccs2)cs1 chembl_34 6.0 [] [] [] gram-positive +ODVLWHCFRVONSD-UHFFFAOYSA-N Cn1c(O)c[n+]2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5cnc(N)s5)C4SC3)nc(N)cc12 chembl_34 5.0 6.5 gram-negative +GTLGMMGKBZWFRL-DBFSUHOCSA-N Cc1cc(C)nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)n1 chembl_34 4.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VNJKNVBGYBHOOK-IWMVPPRXSA-N CC(C)(C)NC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.0 6.0 gram-positive +GQVLGYGCNLJWMJ-WYTIIRNLSA-N C#CC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.5 6.0 [] [] [] gram-positive +QWKAPWNGKVAEHV-AAEUAGOBSA-N C/C(S)=N\C[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BCVLCSWDAXCGNM-AAEUAGOBSA-N CC/C(S)=N\C[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DMLGALKHVOOIPJ-JQWIXIFHSA-N COC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KOLNNPSMCMACBK-JDKVAZDPSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(CCF)c5c4F)CC3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 gram-positive +FKLYZLOVEVJIKX-GDWWZGMISA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC)c4csc(N)n4)C3SC2)c(=O)c2cc3c(cc21)OCO3 chembl_34, spark 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PDUHXERGGJCQEV-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CCl)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O chembl_34, spark 6.5 6.0 [] [] [] gram-positive +QWHGPBUHXYKXPT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(C#N)c(N3CCCC3)nc21 chembl_34 6.0 5.0 gram-positive +DVGQZGSRNOYAGE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC3)nc21 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ODXFNLRSKBQFAR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCC3)nc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SLSMTNVZVVNQMY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C=CC=CC=C3)nc21 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +WLCMBKXBSZNOOM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCCCC3)nc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PYKOXDWLQRZNBE-UHFFFAOYSA-N C[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 6.0 7.0 gram-negative +AFKLYIJCABLOKI-UHFFFAOYSA-N Cc1c(N)nc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)[n+]2ncn(C)c12 chembl_34 5.5 7.0 gram-negative +OBUOXDYKAPOADN-RNSCIFIYSA-N Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CC(=O)N5CCC(O)CC5)cc4)OC[C@H]23)cs1.O=S(=O)([O-])O chembl_34 6.0 6.0 gram-positive +OCSJSRFFZUGWMT-JQWIXIFHSA-N O=C(CC(F)(F)F)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WYARKOPPDIRRPW-RDMFPZENSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)CO)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +HKVFBDOFZVZRHQ-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C(F)=C2C chembl_34 8.5 6.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +BWONSKDEHNBHTK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=O)CC3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +ANHUHBWCPSXVAG-ZEQKJWHPSA-N NC(=O)COc1cccc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)CSc5cc(Cl)ccc5Cl)[C@H]4SC3)ccc12 chembl_34 6.0 gram-positive +MGYBGCXEMDKCAV-WIYYLYMNSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCN(CC3)CC4)CS[C@H]12 chembl_34 5.5 gram-positive +DNWASOSOEYLXCC-UHFFFAOYSA-N C[n+]1ccc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 5.5 7.0 gram-negative +AMGRPMGDUMTOKG-TUEOLOOUSA-N CN(C)C(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.0 6.0 gram-positive +GBUIYURVKFXHFL-UHFFFAOYSA-N Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c(C)c1 chembl_34 6.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NWTWOYMYGSVYDB-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Cl)cc2Cl)CC(C)N1 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JPOYNNUGQHCDRI-AAEUAGOBSA-N CCO/C(S)=N\C[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WIEBCWOFXKJEGV-STQMWFEESA-N O=CNC[C@H]1CN(c2ccc3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SROAVLOFGHEDIA-ZFWWWQNUSA-N O=C1O[C@@H](C/N=C(/S)N2CCCC2)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +DADSEWGGCJCQCP-PBEDIMQJSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)CO)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@@H](O)[C@@H](C)C[C@@H](C)CO)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +JLEPXGUONAJKGV-XNNPZDAWSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)CO)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)C(C)C)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +UYHOAGSPVLSZBJ-MIJJZIGMSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)C3SC2)c(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21 chembl_34, spark 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZIAKWYGZVDCGNH-IBQAQATRSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)O)N5C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c6csc(N)n6)C5SC4)cn(CCF)c3c2F)CC1 chembl_34, spark 6.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +TVORNNGWVDXPLU-UHFFFAOYSA-N CCCCSCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.0 5.0 [] [] [] gram-positive +YDVAWWYTIHNTOG-JFVKRXFXSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)c2cccc(CCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NPDKQHYMDFTWME-RJYCUQLISA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@@H](O)c2cccc(CCCCCCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +FFPYULVJDFESAP-SNAWJCMRSA-N C/C=C/[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 5.5 7.0 gram-negative +NVXBEJRUCOBRTL-ZFWWWQNUSA-N O=C1O[C@@H](C/N=C(/S)N2CCSCC2)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IKYGJSBKPPIKJK-AXPDRVGVSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)CSC12)c1csc(N)n1 chembl_34, spark 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UKOBYOBTNSAXRQ-UHFFFAOYSA-N CC(=O)N(C)CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.0 4.5 [] [] [] gram-positive +RMVVPXBMEBRLII-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN(C)CC3)nc21 chembl_34 5.0 5.0 gram-positive +XHEFDIBZLJXQHF-UHFFFAOYSA-N O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 chembl_34, spark 5.5 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +TVNJDXRWVZOSKD-KNEUGKIYSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)CCc2cccc(OCCCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NKLUTHUACREKSY-UHFFFAOYSA-N Cc1ccccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)cc21 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GDXMAXIQSVBWDF-XQEQLTKJSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(CCF)c5c4F)CC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.5 6.5 gram-negative +MDKOHNHGZBKSBN-UHFFFAOYSA-N CNCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 6.0 5.0 [] [] [] gram-positive +XBTVUNIXCDIPJB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCCC3)nc21 chembl_34 5.0 4.0 gram-positive +WBLCEOYUZQGYFA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCNCC3)nc21 chembl_34 5.0 5.0 gram-positive +ZHQHUYDBFPQAEA-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2c3cc(N4CCN(c5ccc(Cl)c(F)c5)CC4)c(Cl)c(F)c3ncc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NAEDXFUOTYOSQV-UHFFFAOYSA-N C[n+]1c(O)cc(O)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 5.0 gram-negative +LOJWSKQTMWSZPC-UHFFFAOYSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[n+]3N)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.5 7.0 gram-negative +NXLVOVFRYDHCRV-TXQWBDKGSA-N NC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.5 6.5 gram-positive +AMIXMTXISAZXBZ-UHFFFAOYSA-N O=C(CN1Cc2c(Cl)cccc2N(Cc2ccccc2)S1(=O)=O)NO chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +IKYGJSBKPPIKJK-JDKVAZDPSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XGIOTZBUWCNJCW-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C=C2CF chembl_34 7.0 5.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +CHKAMNZTILUQSV-HDNUUCCRSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC)c4csc(N)n4)C3SC2)c(=O)c2ccc(C)nc21 chembl_34, spark 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OWRSBNVXZBGGJW-AUSIDOKSSA-N NC(=O)c1ccc2n(cc[n+]2CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)c1 chembl_34 6.0 gram-positive +CYOIYCYFWVPTQI-DYESRHJHSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4[nH]cnc43)CS[C@H]12 chembl_34 6.0 gram-positive +ZSUROHGLVDIKEN-UHFFFAOYSA-N Cl.Clc1ccc(Br)cc1CC1=CCCNC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ALNOZBGMILKKHA-BJILWQEISA-N Cl.Clc1ccc(Br)cc1/C=C/C1CCCNC1 chembl_34 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +NPDKQHYMDFTWME-CCXVZENUSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)c2cccc(CCCCCCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ZNFGNVCQPGADEB-UHFFFAOYSA-N O=C(CN1Cc2c(cccc2C(F)(F)F)NS1(=O)=O)NO chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +PHTLRDZZNMXWRD-JQWIXIFHSA-N CS/C(S)=N\C[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UNEODGOAGIGGSL-JSGCOSHPSA-N CCC/C(S)=N\C[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OMBXENWTQGMRPK-UHFFFAOYSA-N CC1(CN)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 chembl_34 7.0 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QMWGEAJFSCQHHS-SECBINFHSA-N C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)CCN1 chembl_34 6.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AVOYRYPUOAKYMY-HOYKHHGWSA-N C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC=O)[C@H]3SC2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 chembl_34 5.0 5.0 gram-positive +SNZSGXYIECMAGY-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc3c(cc2c1=O)OCO3 chembl_34, spark 6.0 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BGEKPDICCOSMMC-UHFFFAOYSA-N CCCCNCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.0 5.0 [] [] [] gram-positive +FLGQXQSBMIZXJD-UHFFFAOYSA-N CN(C)CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.0 5.0 [] [] [] gram-positive +CUMNFFZCCDBYPH-UHFFFAOYSA-N CCCC(=O)N(C)CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 4.5 4.0 [] [] [] gram-positive +GOHXUNXBGQICNU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCNCC3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +JSCTUIZXQPFKET-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N)nc21 chembl_34 5.0 [] [] [] gram-negative +APPBNYIJHCQILM-QYHWANFRSA-N NCCC(=O)NC1C[N+]2(CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)CSc5cc(Cl)ccc5Cl)[C@H]4SC3)CCC1CC2 chembl_34 5.5 gram-positive +IKMDFBPHZNJCSN-UHFFFAOYSA-N O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 chembl_34, spark 4.0 5.0 5.0 4.5 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BDFSBGNUJYQYMD-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC(C)N1 chembl_34 6.0 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WGAARVQJXTWVSK-UHFFFAOYSA-N O=C(CN1Cc2c(cccc2C(F)(F)F)NC1=O)NO chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DGNVJCMNJJWGBV-UHFFFAOYSA-N O=C(CN1Cc2c(Br)cccc2NS1(=O)=O)NO chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +RCMUTAQFNRKFSP-QFADGXAASA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)O)N5C(=O)[C@@H](NC=O)C5SC4)cn(CCF)c3c2F)CC1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GUFZHWBEYZSROS-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CN)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O chembl_34, spark 6.0 5.0 [] [] [] gram-positive +KFOXORWTXMYOJN-UHFFFAOYSA-N COCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 6.0 6.0 [] [] [] gram-positive +VKHIXCDIZUJRHL-CSDGMEMJSA-N Cl.F[C@H]1CCNC[C@@H]1Cc1cc(Br)ccc1Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PYGYGTRKDHIUDA-UHFFFAOYSA-N Cc1cccc(C)c1-[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 5.5 6.0 gram-negative +FIIQKEKNTYDAAL-WYTIIRNLSA-N C=CC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.5 6.0 gram-positive +OMZKWXAFDODBPH-UHFFFAOYSA-N O=C(CN1Cc2c(Cl)cccc2NC1=O)NO chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IPFLSUSUYBRVNV-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)CC2C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZFHOUKINXHANPE-BRIWLPCBSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)C3SC2)c(=O)c2cc3c(cc21)OCO3 chembl_34, spark 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FHYWAOQGXIZAAF-MYOMYLSCSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CSC12)c1csc(N)n1 chembl_34 6.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SUIHXJWURNXXTP-UHFFFAOYSA-N C[S+]([O-])CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.5 6.0 gram-negative +HNMYATWARVALKE-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(COc4ccccc4)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O chembl_34, spark 5.5 6.0 [] [] [] gram-negative +BGSNAIYFQBPJHM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)nc21 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KFIUIAQYOYNCIK-UHFFFAOYSA-N CCCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +KFNBNRUUHGCOQO-HTMVYDOJSA-N Cl.F[C@@H]1CCNC[C@H]1CCc1cc(Br)ccc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UVZOQYXQOJMNJV-UHFFFAOYSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[n+]3C3CC3)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.5 7.0 gram-negative +WMFBGCXQQHODKR-UHFFFAOYSA-N CCn1cc[n+]2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5cnc(N)s5)C4SC3)nc(N)cc12 chembl_34 5.5 7.0 gram-negative +OKDSLRNNVGZCAW-ZFWWWQNUSA-N CCCCC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DANUORFCFTYTSZ-URMISCCTSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)O)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 7.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +JXNSFRXLEWGYAE-OOWIMERYSA-N C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 chembl_34 6.5 6.0 gram-positive +QDHVVWBAMJFODI-JGKWMGOWSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)C3SC2)c(=O)c2cc3c(cc21)OCO3 chembl_34, spark 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LHDBXCCJEKFRPV-UHFFFAOYSA-N CCSCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 6.0 6.0 [] [] [] gram-positive +PXLAXBPIONJYEB-UHFFFAOYSA-N CCOCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 6.0 6.0 [] [] [] gram-positive +BCDQGCKSLSEGMQ-UHFFFAOYSA-N O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cnccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +REDPVMBOVNDNSA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(Cl)c(N3CCN(C)CC3)nc21 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +BZHNOPCSHYTYPZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)nc21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +REFJWTPEDVJJIY-UHFFFAOYSA-N O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 chembl_34, spark 4.0 4.5 4.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LPTVXGRMMMDODK-KNEUGKIYSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)Cc2cccc(OCCCCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +QEFDSJQBPGAMEG-UHFFFAOYSA-N Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)cc1 chembl_34 6.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JRGHCIODQIKGGI-JQWIXIFHSA-N O=C1O[C@@H](C/N=C/S)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MSOYFYZPVCAENC-UHFFFAOYSA-N CCCC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.0 5.0 [] [] [] gram-positive +ZUOPWIBZOMMPIX-UHFFFAOYSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KYXKJICGIHEOPE-HPKSHKRGSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)O)N5C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c6csc(N)n6)C5SC4)cn(CCF)c3c2F)CC1 chembl_34, spark 6.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XFFGRXVWOPMFLD-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CS(C)(=O)=O)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O chembl_34, spark 5.5 5.0 [] [] [] gram-positive +PMUVYSFTPNYAAQ-UHFFFAOYSA-N C=CCOC(=O)c1cnccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +TYQRVBNQOMLEBM-ZJSXRUAMSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4c(O)cccc4c3)CS[C@H]12 chembl_34 6.0 gram-positive +LYYPQVMMLWYHDD-XMSQKQJNSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4cc[nH]c43)CS[C@H]12 chembl_34 6.0 gram-positive +KZNIFHPLKGYRTM-UHFFFAOYSA-N O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 chembl_34, spark 4.5 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CNVJCKPTUVMGLO-UHFFFAOYSA-N C[n+]1cc(Cc2ccccc2)c(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 5.5 6.0 gram-negative +ARZDSVFJNIANND-UHFFFAOYSA-N O=C(O)c1cn(-c2ccccc2F)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.5 6.0 [] [] ['Alkaloids'] gram-negative +CRVXOTXSAZDPTN-ZFWWWQNUSA-N O=C1O[C@@H](C/N=C(/S)N2CCOCC2)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +WYXYKJYNDKXGJN-UHFFFAOYSA-N CSc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +BWSNBCNWRJPTLJ-RCEYKGAOSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(-c4ccc(F)cc4)c4cc5c(cc4c3=O)OCO5)CSC12 chembl_34, spark 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XMXSCUUDJMDYLC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 chembl_34, spark 6.5 6.5 [] [] ['Alkaloids'] gram-positive +OSVDJKIMCZAGPP-UHFFFAOYSA-N Cc1ccc(N2CCN(c3ccc4c(ncc5c4c(=O)c(C(=O)O)cn5C)c3F)CC2)cc1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XBLUIKOFCUAYPE-UHFFFAOYSA-N O=C(NCc1cccc(Cl)c1)Nc1nc(C2CCCC2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PQRVMYCIBZNPTK-UHFFFAOYSA-N O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nc(CCc2ccccc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XMYJJADCSVBRQS-UHFFFAOYSA-N C[n+]1cccnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 4.0 6.0 gram-negative +PNEQSCRCJIHKNY-UHFFFAOYSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)c4c([n+]3N)CCC4)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.5 7.0 gram-negative +MNAUWMOCDLCGGF-UHFFFAOYSA-N O=C(CN1Cc2c(Cl)cccc2NS1(=O)=O)NO chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IJCCRJZJWOQSIN-HOCLYGCPSA-N CCCCCC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JVSXEFDEIFNGOD-AAEUAGOBSA-N C=CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VRWZQXWRFYMNIL-RDMFPZENSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)CCl)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CCl)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +ZPBOSVYIWCQFQL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCNCC3)nc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ORVLYAGFEGYGFL-QYFHAUOXSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(CC3)CC4)CS[C@H]12 chembl_34 6.0 gram-positive +KAJFLQMNLKTMMD-UHFFFAOYSA-N COc1cc(N)nc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)[n+]1C chembl_34 5.5 7.0 gram-negative +MIPJSJVGCYTLMU-UHFFFAOYSA-N Cc1cc(C)[n+](C)c(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)n1 chembl_34 5.0 7.0 gram-negative +KKCAHDUZDYZAML-UHFFFAOYSA-N Cn1c(N)n[n+]2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5cnc(N)s5)C4SC3)nc(N)cc12 chembl_34 5.5 7.0 gram-negative +AAWYGPCNIRWCBT-JQWIXIFHSA-N O=C(CCl)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HPSAAWFFBWOMSF-JQWIXIFHSA-N O=CNC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PAYGXWNDSSOPEP-RDJZCZTQSA-N CCCCCCC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BNFYMTGZLROCBA-DZBKVFFFSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](C)(CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N\OC)c6csc(N)n6)[C@H]5SC4)CC3)cc21 chembl_34 6.5 6.0 gram-positive +QNHSUWDBUIBSPR-YRJIKSHESA-N NCC(=O)NC1C[N+]2(CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)CSc5cc(Cl)ccc5Cl)[C@H]4SC3)CCC1CC2 chembl_34 5.5 gram-positive +IGGLFFWDJMGIFD-UHFFFAOYSA-N O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(CO)nn1-c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WJZJZLKZMSYCKV-UHFFFAOYSA-N CCC[n+]1c(N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3cnc(N)s3)C2SC1 chembl_34 6.0 7.0 gram-negative +GJRSYIGDOVEFCG-DLTDFGAYSA-N Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cc[n+](CC(=O)c5ccccc5)cc4)OC[C@H]23)cs1.O=S(=O)([O-])O chembl_34 6.0 6.0 gram-positive +BMKNLTPWCVZCQT-RYUDHWBXSA-N O=C(NC[C@H]1CN(c2ccc3c(c2)OC[C@@H]2CCCN32)C(=O)O1)C(Cl)Cl chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PYOHRNZMZWKZPJ-UHFFFAOYSA-N NC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IWWIUQAVUVCCJD-OSMGYRLQSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)C3SC2)c(=O)c2ccc(C)nc21 chembl_34, spark 6.5 4.75 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GAZNHXPUVNHIEF-LIAVFJIPSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)CO)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](COCOCC[Si](C)(C)C)(OCOCC[Si](C)(C)C)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +WEJKSRIKPYGXOW-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +RFANAIKPRVDDAP-UHFFFAOYSA-N O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(-c2cccs2)nn1-c1ccc(Br)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YZDUKDYBGIGUSG-FXMZOFOKSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nccc(N)n3)CSC12)c1cnc(N)s1)C(=O)O chembl_34 4.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GYBQLHNTNCQEFU-UHFFFAOYSA-N Cc1c(N)nc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)[n+]2nc(C)n(C)c12 chembl_34 5.5 7.0 gram-negative +UMVLBDCDGWTXAE-KBPBESRZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LZWBZOINZXOVEQ-FIQOPJFZSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)C3SC2)c(=O)c2cc(F)c(-n3cccc3)cc21 chembl_34, spark 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RVBJURNLEDDIAW-UHFFFAOYSA-N CCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IXXKQVWCQQTKID-VYRBHSGPSA-N C=C1C2[C@H](NC(=O)COc3ccccc3)C(=O)N2C(C(=O)O)=CC1(C)C chembl_34 5.5 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AKWCHUWXUBOBNP-RLDFYIAVSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)CC(O)CCc2cccc(OCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WYISMTCUWSVOIN-BCHBDCPOSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nccc(O)n3)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HQCIMCJXTWWXCK-UHFFFAOYSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)[n+]3-c3ccc(Cl)cc3)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.5 6.5 gram-negative +RTZWVZXYQLVFRG-UHFFFAOYSA-N CN(C)c1cc2n(C)cc[n+]2c(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)n1 chembl_34 6.0 6.5 gram-negative +GDPIDYYKJJNHQP-KBPBESRZSA-N C=CC(=O)NC[C@H]1CN(c2ccc3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WKIQYHWFDHCVGR-AAEUAGOBSA-N CCC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SNKXBOBCODMLOM-UHFFFAOYSA-N CCCCCC(=O)N(CCCC)CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 4.0 [] [] [] gram-negative +DYBUAUUVOLDMCO-UHFFFAOYSA-N CC(C)(C)c1ccc(OC(=O)c2cnccn2)cc1 chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +OZIRTNJAMZKCHH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(C#N)c(N3CCN(C)CC3)nc21 chembl_34 5.0 5.5 gram-negative +IGHQOPGUHYXGKR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CMDGYGWCFXLQRR-DENIHFKCSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ccccc43)CS[C@H]12 chembl_34 6.0 gram-positive +MQDYBHHBPVTSPM-UHFFFAOYSA-N Clc1ccc(CCC2CCCNC2)cc1Cl chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FFFYCHVYVLJLFD-BOBGHCMCSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)c2cccc(OCCCCCCCCCCC)c2)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +JHFTXPIWIYKELW-TUJXRPIBSA-N CC(C)=CC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.5 6.0 gram-positive +CXSFFUFHKWSZFZ-UHFFFAOYSA-N Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(C)NC(C)C4)cc32)c(F)c1 chembl_34 6.0 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PCEYQSLTMJRBSO-AAEUAGOBSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SQXAURKPYGWOJK-UHFFFAOYSA-N NC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WSUOFJDFFABFLV-PHKKWFMUSA-N CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@H]([C@@H](C)C(=O)O)O2)OC2(O[C@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5OC(=O)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)C[C@H]2C)[C@@H]1C chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +IYXBJZAVSPAHPJ-UHFFFAOYSA-N O=C(O)c1cn(C(F)F)c2nc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +QHNZQXSFEDKYGX-UHFFFAOYSA-N Cl.Clc1ccc(Br)cc1CCC1CCCNC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LNBMXIGZGPMCFY-BCHBDCPOSA-N CC(C)(O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncccn3)CSC12)c1cnc(N)s1)C(=O)O chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QOIRUTBALYVSDD-TZQGKXPYSA-N CNC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.5 6.0 gram-positive +SSLREFLENNZQSD-JSGCOSHPSA-N CC(C)O/C(S)=N\C[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QKSPBAJKZHIVAW-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C chembl_34 7.0 6.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +JQWIGOVLDXIWPY-FIQOPJFZSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)C3SC2)c(=O)c2cc(F)c(N3CCSCC3)cc21 chembl_34, spark 6.0 6.0 [] [] [] gram-positive +VNXVQDLMDRUAHB-UTDQBPBXSA-N CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N/OC)c4csc(N)n4)C3SC2)c(=O)c2cc(F)c(N3CCCC3)cc21 chembl_34, spark 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UAGKOEXJTPHIRB-UHFFFAOYSA-N Clc1ccc(Cl)c(CCC2CCCNC2)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NYRWZRIVFVWNTD-HEIJJQDXSA-N C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)COC(=O)[C@@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +MQJDNBHTGVOEBM-UHFFFAOYSA-N O=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WVGZASXPUIGDQS-UHFFFAOYSA-N O=C(OC(C(F)(F)F)C(F)(F)F)c1cnccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZHKOPMSOBOQYRH-SECBINFHSA-N C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCN1 chembl_34 7.0 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YFSFNRMRTILMRG-UHFFFAOYSA-N CCC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.5 5.0 [] [] [] gram-positive +RRTYLYPYSSRHMD-UHFFFAOYSA-N CC(C)C(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.0 5.0 [] [] [] gram-positive +JEPBJCBXGASSQS-UHFFFAOYSA-N CSCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 6.0 6.0 [] [] [] gram-positive +SUZQPWMAUHZTNZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(C#N)c(N3CCNCC3)nc21 chembl_34 5.0 5.5 gram-negative +CZMDVKOZRVWZEU-UHFFFAOYSA-N CCCCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +NKOUZKAZFCWFQV-UHFFFAOYSA-N Cc1ccc(N2CCN(c3cc4c(ncc5c4c(=O)c(C(=O)O)cn5C)c(F)c3Cl)CC2)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NALBDVQYPKFURP-UHFFFAOYSA-N Cc1c(F)ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(C)NC(C)C4)cc32)c1F chembl_34 6.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CLSKNQOZQLOMML-UHFFFAOYSA-N NNC(=O)CN1Cc2c(Cl)cccc2NC1=O chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +BKNQUGHZKYYVNY-UHFFFAOYSA-N O=C(CN1Cc2c(Br)cccc2NC1=O)NO chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OXBZUFITBRQYES-UHFFFAOYSA-N CCCCN1c2cccc(Cl)c2CN(CC(=O)NO)S1(=O)=O chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IFZIGCDSWUQJSC-UHFFFAOYSA-N CN(C)CCOC(=O)c1cnccn1 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +OROOCWGRYQICCX-UHFFFAOYSA-N CC1=CC(C)(C)Nc2c(Cl)cc(Cc3cnc(N)nc3N)cc21 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +HTZOOYNSRHXRBN-UHFFFAOYSA-N CC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.5 5.5 [] [] [] gram-positive +JSEYXCHQNDEFDH-UHFFFAOYSA-N C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21.Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +UXOUKMQIEVGVLY-UHFFFAOYSA-N O=c1c(O)c(-c2cc(O)cc(O)c2)oc2cc(O)cc(O)c12 chembl_34, spark 3.0 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LHRKGKRKRYDLCE-UHFFFAOYSA-N COCCN(CCOC)Cc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(Br)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HDGWEYGQJCWKGN-UHFFFAOYSA-N CNc1cc2n(C)cc[n+]2c(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c4cnc(N)s4)C3SC2)n1 chembl_34 5.0 6.5 gram-negative +PUQMQQUAZHQKAX-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC(C)N1 chembl_34 6.0 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PFYGLGMTICOGCN-UHFFFAOYSA-N CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC(C)N1 chembl_34 6.0 6.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XTITXBINAHKLTQ-UHFFFAOYSA-N Cc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(C)NC(C)C4)cc32)c(C)c1 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BCCRWJFLZASQJJ-UHFFFAOYSA-N CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 6.5 6.0 [] [] [] gram-positive +TUDKZWBTNQLIHT-UHFFFAOYSA-N CN(C=O)CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 6.0 5.0 [] [] [] gram-positive +CSUSELSGHPUGHI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)nc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DIWPMXGOFMMDHK-ZJSXRUAMSA-N O=C(CSc1cc(Cl)ccc1Cl)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc4ccccc4c3)CS[C@H]12 chembl_34 6.0 gram-positive +PYABQCYDOSCQDN-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2c3cc(F)c(N4CCCC(C)(C)C4)cc3ncc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CYLAFHXBOUTAPB-UHFFFAOYSA-N FC(F)(F)c1cc(CCC2CCCNC2)cc(C(F)(F)F)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DFAPJYGZMZALFQ-WUVAMJCXSA-N N#CC[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.O=S(=O)([O-])O chembl_34 6.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NFNPWHFEELPBON-UHFFFAOYSA-N Cc1cc(F)ccc1-n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.0 6.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DWIOMDPVTBMXDB-ZFWWWQNUSA-N CCCC/C(S)=N\C[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IMAKFNCARWRBNQ-AAEUAGOBSA-N CCOC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IROPSZRAXNDASN-ZEQKJWHPSA-N C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)CCN(c2ccccc2)CC1 chembl_34 7.0 4.0 gram-positive +YGTTYNALNPQRFH-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CBr)C(O)C(NC(=O)OC(C)(C)C)C3O)C2O)C(NC(=O)OC(C)(C)C)C(O)C1O chembl_34, spark 6.5 6.0 [] [] [] gram-positive +IEFUWAPNFOVDTA-UHFFFAOYSA-N COC(=O)NCC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O chembl_34, spark 5.5 6.0 [] [] [] gram-negative +IUXMUDUMJTZBNF-UHFFFAOYSA-N CCCCN(CC1OC(OC2C(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C(OC3OC(CNC(=O)OC(C)(C)C)C(O)C(O)C3NC(=O)OC(C)(C)C)C2O)C(O)C(NC(=O)OC(C)(C)C)C1O)C(C)=O chembl_34, spark 5.0 4.0 [] [] [] gram-positive +DZGWFELKBYEJSF-UHFFFAOYSA-N O=C(Oc1ccc(-c2ccccc2)cc1)c1cnccn1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LZLPFPCKKKILRV-UHFFFAOYSA-N CC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GAFLLOGBRMQURD-UUFYHIJSSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(Cl)ccc4s3)C[C@H]12.[Na+] chembl_34 6.0 gram-positive +IUYVFGQROYJGHU-XMEYAVBRSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccc([N+](=O)[O-])cc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 6.0 gram-positive +HCGKBOIIOLCGNP-FNCVBFRFSA-N Cc1csc(SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)n1 chembl_34 7.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DLWRDRDEEBDOMZ-VFUXMVKRSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(/C=N/OC2CCCCC2)C13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NNKUFWFIUGLYIV-NXEZZACHSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H]([C@@H](C)N)C3)c(F)c21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ISDAUNBPOQSUPX-MIJJZIGMSA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4c(C)cccc4[nH]3)C2SC1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GOIPWJFLLADUKC-DIAVIDTQSA-N CC(=O)Nc1ccc2[nH]c(N[C@@H]3C(=O)N4C(C(=O)OC(C)(C)C)=C(COC(C)=O)CSC34)nc2c1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VBMKRUOGCFJJFG-MIJJZIGMSA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(CO)ccc4[nH]3)C2SC1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QFUBYXFSFVLOER-UHFFFAOYSA-N CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DZXNRBMUXIGTCI-NPMPBPQBSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +JYFIRKCYRFQRJP-XMEYAVBRSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccc(N)cc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +CMWGHKBMTAJOOB-DMTCVQMQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 gram-positive +SARMVEMODGTEEG-WDEREUQCSA-N CN[C@@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WPMBVEWHIIMBCK-UWVGGRQHSA-N C[C@H](N)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CLFPAJYXOPXRFZ-RIBGEGAISA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(C(=O)O)ccc4[nH]3)C2SC1 chembl_34 4.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HGCGZFPTMCJOSP-RIBGEGAISA-N Cc1nnc(SCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](Nc4nc5ccccc5[nH]4)C3SC2)s1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IZALNCRKQPVXHH-FRIYVGAWSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(C(N)=O)CN3)C2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DQUUUYBDYIEDJR-FUBHLGTCSA-N CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AHECTILLTUNTNK-YJFSRANCSA-N CCCc1csc(SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)n1 chembl_34 6.5 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YMBMYUJSNFRSFM-XEQNPHJVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc(CN)cc4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GOPLECLSPSZDAM-AOPJWSEZSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C(=O)OC2CCCCC2)C13C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RECYFZIFAPVULN-CGHJUBPDSA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NCCN3)C2SC1 chembl_34 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YIZKNZCUTZMRGP-DMTCVQMQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4ccc[n+](C)c4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.5 gram-positive +NZSHMHXURMFEPA-UHFFFAOYSA-N CCCCCCCC(C)OC(=O)c1ccc(O)c(O)c1 chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +LEZSWTCMRJFFHL-XRIWWLDQSA-N CO[C@H]1[C@@H]2S[C@@H]2[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 7.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KPSOPKVMQZAVMV-XBVXWMGZSA-N CCCCCCOCC12C[C@@H]3[C@H](C)[C@@H](O)C[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NNKUFWFIUGLYIV-ZJUUUORDSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H]([C@@H](C)N)C3)c(F)c21 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +QTEFCQMAJUDGBX-LADVQKINSA-M CC1(C)SC2C(NC(=O)CCON=C3c4ccccc4-c4ccccc43)C(=O)N2[C@H]1C(=O)[O-].[K+] chembl_34 5.0 gram-positive +WWFPWLJYKFCARX-HHANLIQKSA-N CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DFKDOZMCHOGOBR-NCSQYGPNSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +BUAAFXUKCFLEGD-RKMOYLQLSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccc(C#N)cc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 6.0 gram-positive +TZRICMJYVAFZPA-UHFFFAOYSA-N COC1C(OC(=O)c2c(C)ncn2Cc2ccccc2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UJWFFKWWIZEFRR-UHFFFAOYSA-N CCCCCCCCCOC(=O)c1ccc(O)c(O)c1 chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +VIZHCCFSGRDXCX-UHFFFAOYSA-N CC1CCC(C(C)C)C(OC(=O)c2ccc(O)c(O)c2)C1 chembl_34 5.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +FFQWQIUQQDFRSS-UHFFFAOYSA-N CC1(C)C2CCC1(C)C(OC(=O)c1ccc(O)c(O)c1)C2 chembl_34 4.0 ['Camphane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +OPFWYVXYXLNIOA-WDEREUQCSA-N CCN[C@@H](C)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +OPFWYVXYXLNIOA-GHMZBOCLSA-N CCN[C@H](C)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 9.0 7.0 [] [] ['Alkaloids'] gram-positive +KZXUOMCUCOAYIM-OGHCHCFRSA-M CC1(C)SC2C(NC(=O)CCO/N=C/c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] chembl_34 4.0 gram-positive +LOWQXRJQJDAWMP-RIBGEGAISA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4[nH]3)C2SC1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +POOWHGKVFBJMPX-XPCCGILXSA-N CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4cc[nH]cc-4n3)C2SC1 chembl_34 4.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PGBNLDLXVYLXPH-VHGNZEIKSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC1CCCCC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +WYNVKLTYKHMBHD-UHFFFAOYSA-N O=CNN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BSEGRNAFIKTZAI-RIBGEGAISA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(F)ccc4[nH]3)C2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OLFLLRNKUOVXCH-UHFFFAOYSA-N O=C(O)c1cn(-c2ccccc2)c2nc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BZANRPKDKSFCPA-KAPLLSBFSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccccc4s3)C[C@H]12.[Na+] chembl_34 6.0 gram-positive +CESNVPLHUBZICM-JDSLSITLSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(C[n+]5ccn(C)c5)ccc4s3)C[C@H]12 chembl_34 6.0 gram-positive +HHRWQLDTJVTJGC-HTXXLNRBSA-N CO[C@H]1[C@@H]2O[C@@H]2[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OEGKNKDDNROINP-MNOVXSKESA-N C[C@@H](N)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GIFLGRGXCNNUQI-RIVLUAMXSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4ccccc4)cs3)C[C@H]12.[Na+] chembl_34 5.5 gram-positive +CHRHURCRZCYQJN-SRTAALKGSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ccc4ccccc4n3)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +DZOIRJPPPSPFBE-HFOBELJZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc(Cl)cc4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CJJMPPIJFMLDFT-GBQNASPTSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CN(C)C2CCCCC2)C13C(=O)O chembl_34 5.0 ['Abietane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PBTFFFLDAVLDKK-UHFFFAOYSA-N CCCCCCCOC(=O)c1cc(O)cc(O)c1O chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +JHQWAUJPNCVQLC-UHFFFAOYSA-N COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(N)C4=O)C(O)C1O chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KRSVWEKMZRIFBN-UHFFFAOYSA-N CCCC(CCC)=NOCCC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RPZHMMFWENGRPE-MIJJZIGMSA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(CN)ccc4[nH]3)C2SC1 chembl_34 5.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YMCJMMJMVULZTO-GFULLKHYSA-N NC[C@H]1O[C@H](O[C@H]2C[C@H](CO)NCC[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MPFWVKLRXGPFAT-YIKOMLBNSA-N Cc1ccc(-c2csc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)n2)cc1 chembl_34 7.0 5.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +OVDDPLULMGGUFM-UKTHLTGXSA-N CC(C)=CCC/C(C)=C/COC(=O)c1ccc(O)c(O)c1 chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +VMHBXZLMBJVYFA-GHMZBOCLSA-N C[C@@H](N)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +HCWOOSMOKYXEKA-STQMWFEESA-N CCN[C@@H](C)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MPQJWHYLGQYIPS-UHFFFAOYSA-N CCCC(CCC)=NOCCC(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FZGONIFAEWYWQG-NNJIEVJOSA-N CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)C2SC1 chembl_34 6.0 4.0 gram-positive +BLLBSNJKVCZQHN-AJPRYCMWSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +BDYJPQHTQDUXKJ-XMEYAVBRSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(Cl)ccc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 6.0 gram-positive +SZCIJMYQOIFHEP-UHFFFAOYSA-N COC1C(OC(=O)c2cccn2C)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ATZUNQLLBJVVAJ-UHFFFAOYSA-N CCCCCCOC(=O)c1ccc(O)c(O)c1 chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +JTPIYZJUJQSKSD-SPXPTHCESA-N CO[C@H]1[C@@H]2O[C@@H]2[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1CO chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KGBAGNYTHSMCRZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(C)N)C3)c(OC)c21 chembl_34 9.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SSVWPCFXBRFXON-UWVGGRQHSA-N CN[C@@H](C)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JWTVUMQBSARDKR-UHFFFAOYSA-N COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(N)C4=O)C(O)C1O chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MPHLAINIAOGXQY-UHFFFAOYSA-N COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(O)C4=O)C(O)C1O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LOHXUNBSKBMWID-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AKHCXERQRUXCRE-NKVSQWTQSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCO/N=C\c3ccccc3)C2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PRSBCOOQPFLTNH-IRUJWGPZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4c(C[n+]5ccn(C)c5)csc4s3)C[C@H]12 chembl_34 6.0 gram-positive +HTRPCIRAWLKKNR-MQBXAFLNSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(COC2CCCCC2)C13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CYMXEWCMHXYDDW-BBYDIDAUSA-N COC[C@H]1O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)[C@H]2O[C@H]2[C@@H]1OC chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IMIIMOFBYDMGHP-XQMVYKTHSA-N C/C=C/C=C(/O[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1O)C(=O)C(CC)CC chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +WPMBVEWHIIMBCK-NXEZZACHSA-N C[C@@H](N)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +SQCBNHVQFOMYMV-IUCAKERBSA-N C[C@H](N)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +FAROBDHYTPHESV-JYGFLIHTSA-M CC1(C)SC2C(NC(=O)CCON=C3CCCCC3)C(=O)N2[C@H]1C(=O)[O-].[K+] chembl_34 5.0 gram-positive +CIPQGGYPCPIDBB-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GDJJFLDVGZBMHA-VQWJLTMZSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +QFDMHFCKYABOIA-KTXIUJQTSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +SLCWBILLDHKNPP-HFOBELJZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc(N)cc4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +LPFKXVDHQZIGLS-MQBXAFLNSA-N CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CON=C2CCCCC2)C13C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KRRFNOYEJSQDRL-VXGBXAGGSA-N CCN[C@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +VWRRCGJYHLOAKH-RYUDHWBXSA-N CN[C@@H](C)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JKJMTAOPHUTCNX-RIBGEGAISA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(C(F)(F)F)ccc4[nH]3)C2SC1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +BWWVAEOLVKTZFQ-ISVUSNJMSA-N CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 5.0 6.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YPDHGUMPICIPQO-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCC(O)C3)c(F)cc2c1=O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +JIFNYYBTAGNTED-GMSBFNSGSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2OC(=O)OC)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +VTHJPAZYBCVZAS-FNPUCXIFSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4ccccc4)cs3)[C@H](C)[C@H]12.[Na+] chembl_34 6.0 gram-positive +FRUVYZZRJFKBPH-RKMOYLQLSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(CO)ccc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 6.0 gram-positive +AEIOLRGBSTZMDX-FNPUCXIFSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ncc(-c4ccccc4)s3)[C@H](C)[C@H]12.[Na+] chembl_34 4.5 gram-positive +XWELMMIWCXUGKN-LMCLETFFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc5ccncc5c4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BPRDKTKLZBOBGP-UHFFFAOYSA-N CCCCCCCCOC(=O)c1ccc(O)c(O)c1 chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +HHRWQLDTJVTJGC-IOFHIPHISA-N CO[C@H]1[C@@H]2O[C@@H]2[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KNQOBWUXXIJEBX-UDFNWZTBSA-N CCCCCCOCC12C[C@@H]3[C@H](C)[C@H](F)C[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZVNHDSDGQFFAIC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(C)NC)C3)c(OC)c21 chembl_34 8.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SSVWPCFXBRFXON-ZJUUUORDSA-N CN[C@H](C)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +LNTNNMBWJUVBRJ-MNOVXSKESA-N CN[C@H](C)[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +OEGKNKDDNROINP-QWRGUYRKSA-N C[C@H](N)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VPQDXEHWCPJOHK-HWYAHNCWSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NCCN3C)C2SC1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FWHUPWYRMXUXKB-UHFFFAOYSA-N O=C(NCCNCCNCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DZWKPTWODIOAOT-UHFFFAOYSA-N COC1C(OC(=O)c2ccc(C)s2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IXYXZRWTNACRFO-RIBGEGAISA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4c(N)cccc4[nH]3)C2SC1 chembl_34 4.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LEDUAFDOPWZJFV-FIQOPJFZSA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(CC#N)ccc4[nH]3)C2SC1 chembl_34 6.0 6.0 gram-positive +LDCVGNRDSPHXKW-UHFFFAOYSA-N CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +INIPAICNGNIRBE-KGWHDIEYSA-N CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JKRIHCKSJOMCRV-UHFFFAOYSA-N O=C(NCCCNCCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1 chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GNKJILGHSLDICZ-DCZURJKMSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/c1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +ICYYFEDXLOJVIO-WCTZXXKLSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nccs3)[C@H](C)[C@H]12 chembl_34 7.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MJIRXYYFVFWJBD-SVARNEQVSA-N Cc1nc(SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)sc1C chembl_34 7.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VZUKANWTWZGYHS-HFOBELJZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc(C(N)=O)cc4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +UUQBHXPWGNDKKH-NRMKKVEVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cccnc4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BXXYTJKVSWNESQ-UHFFFAOYSA-N CNC(C)C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +VWRRCGJYHLOAKH-VXGBXAGGSA-N CN[C@H](C)[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +IZISUOOPUPOGCL-YNODCEANSA-N Cc1nnc(SCC2=C(C(=O)OC(C)(C)C)N3C(=O)[C@@H](NC4=NCCN4)C3SC2)s1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SIGKRGHYHGEXRL-UHFFFAOYSA-N CCCCCCCOC(=O)c1ccc(O)c(O)c1 chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +GUQDJSWMJISRAK-UHFFFAOYSA-N CCCCCCCCOC(=O)c1cc(O)cc(O)c1O chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +RCARSYAJRLTMFI-UHFFFAOYSA-N COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C(O)C1O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YLDAAMRRCXMEJK-UHFFFAOYSA-N O=C(NCCCCNCCCNC(=O)c1cc(Br)c[nH]1)c1cc(Br)c[nH]1 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KIGQDOXPAOYTEZ-UHFFFAOYSA-N O=C(OCC1CCCCC1)c1ccc(O)c(O)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HCWOOSMOKYXEKA-OLZOCXBDSA-N CCN[C@H](C)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +YTQCENZFVOVHPV-VXGBXAGGSA-N CCN[C@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +FMCDYELTNVWSIK-UHFFFAOYSA-N CC(N)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +AVBDHWQFTBLBSD-SSDVNMTOSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)C2SC1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MXWZXLNBKSKFJZ-GBQJXCODSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC4CC4N3)C2SC1 chembl_34 4.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UHDQNMQEJNNJLW-KBGHPFPWSA-N CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XHKYXIIUQODXHH-QMNAAURJSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4c(CO)csc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 5.5 gram-positive +MPAMYOVOBDPWFP-GAJNKVMBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc4ccccc4s3)[C@H](C)[C@H]12 chembl_34 6.5 5.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DNWPOXMGQZZLQL-DMTCVQMQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3ncc(-c4ccccc4)s3)[C@H](C)[C@H]12 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +SARMVEMODGTEEG-QWRGUYRKSA-N CN[C@@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SQCBNHVQFOMYMV-RKDXNWHRSA-N C[C@@H](N)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +SSVWPCFXBRFXON-NXEZZACHSA-N CN[C@H](C)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +KRRFNOYEJSQDRL-NEPJUHHUSA-N CCN[C@H](C)[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +SKVQSUDBJWHECH-UHFFFAOYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCON=C(C)C)C2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JCGMILZVMWIADH-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)CCON=C3CCCC3)C2SC1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JEPCDYOZJRUNDI-FPSALIRRSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4o3)C2SC1 chembl_34 5.0 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MYCSSNLGIZLRSB-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JFMGBGLSDVIOHL-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1.Cl chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MIUPNEWKHBZKSG-XMEYAVBRSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4cc(C(F)(F)F)ccc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 6.0 gram-positive +NUVGUHSXMOIEFB-UHFFFAOYSA-N COC1C(OC(=O)c2ccco2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WAZRGRCJULPBMR-UHFFFAOYSA-N CCCCCOC(=O)c1ccc(O)c(O)c1 chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +SQCBNHVQFOMYMV-BDAKNGLRSA-N C[C@@H](N)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 9.0 8.0 [] [] ['Alkaloids'] gram-positive +HCWOOSMOKYXEKA-CHWSQXEVSA-N CCN[C@H](C)[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +QDGOAPCLUSCRDQ-UHFFFAOYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCON=C3CCCCC3)C2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MGIROMOBAKUZFM-RIBGEGAISA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4s3)C2SC1 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OSFQBVXHSBFWEL-MWRHLSOJSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(c4ccccc4)CN3)C2SC1 chembl_34 4.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YWTRWWZEBNFCTB-QZMKCOFHSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccccc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 6.0 gram-positive +NAVMZVOLBFMBOW-NRMKKVEVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccncc4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YTQCENZFVOVHPV-NWDGAFQWSA-N CCN[C@@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +VWRRCGJYHLOAKH-NEPJUHHUSA-N CN[C@H](C)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +GSVARVSEQLLQDR-IHQVGLRUSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)C1CCCCC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +RRTBMNWYYYTAEH-XEQNPHJVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](CC(N)=O)cc4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 7.5 gram-negative +DWTAGHYCIDBCFV-UHFFFAOYSA-N O=C(OC1CCC2CCCCC2C1)c1ccc(O)c(O)c1 chembl_34 5.0 [] [] [] fungi +IUKZNPAZKOFPNP-WDEREUQCSA-N COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +MXBJJWBLJVAOPY-XPPPSQRSSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/N)c3csc(N)n3)[C@H]2SC1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UZMNWPIHCMOEEZ-XMEYAVBRSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccc(Cl)cc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 5.5 gram-positive +VFIDHOHUEWNONP-DMTCVQMQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccccc4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CRRYHIWWBYGEER-XEQNPHJVSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4ccc[n+](CC(N)=O)c4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.5 gram-positive +CBDBLXUJRXZQMK-UHFFFAOYSA-N CCCCOC(=O)c1ccc(O)c(O)c1 chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +POYSCMLGQBFZGD-QOPIEOLDSA-N CCCCCCOCC12C[C@@H]3[C@H](C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +SUQUWONDIBHQOZ-VXGBXAGGSA-N CN[C@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +XJGDTVIRKPYDHZ-CHWSQXEVSA-N CCN[C@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 9.0 6.0 [] [] ['Alkaloids'] gram-positive +QLKZDIZWFRTXEH-UHFFFAOYSA-N COC1C(CO)OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(NC=O)C4=O)C(O)C1O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UXUAKCDDAVCOOO-BRIWLPCBSA-N Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(O)ccc4[nH]3)C2SC1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UXKOTIQIGNFWTG-FPSALIRRSA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cscc4[nH]3)C2SC1 chembl_34 5.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZXYJVDHJAYBWSL-UHFFFAOYSA-N CCCCCCC(CC)OC(=O)c1ccc(O)c(O)c1 chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +ZOYBWFUJPHXJOB-CHWSQXEVSA-N CCN[C@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +WPMBVEWHIIMBCK-ZJUUUORDSA-N C[C@@H](N)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +BUWXCTOIVGJPFO-RIBGEGAISA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4c(O)cccc4[nH]3)C2SC1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QZJGGAQFHRCDDQ-FPSALIRRSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4[nH]3)C2SC1 chembl_34 4.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JDUVMACGGZESJN-FPSALIRRSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4s3)C2SC1 chembl_34 5.0 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NSIRWOKEFASLAP-SNSJSOOVSA-N C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)OCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 chembl_34 7.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +BKZCWAIQCBLYOI-FYLHXYIASA-N CCCCCCOCC12C[C@@H]3[C@H](C)C(=O)C[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MIPQGCKBDRERTI-UHFFFAOYSA-N CCCCCCCCCCOC(=O)c1cc(O)cc(O)c1O chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +BAYYCLWCHFVRLV-NSHDSACASA-N CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 chembl_34 7.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PLHXPQPLYRWYLK-UHFFFAOYSA-N O=C1NC(O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LVSFSGVCCJHNTB-BRIWLPCBSA-N Cn1nnnc1SCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccccc4[nH]3)C2SC1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BONOVMVFLNIRBP-UHFFFAOYSA-N CC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CCN1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +ZMGHOXXRLAPCAV-XCXMEWFQSA-N CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccccc3)C(=O)O[C@]12C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HHRWQLDTJVTJGC-VHIDAKDYSA-N CO[C@H]1[C@H]2O[C@H]2[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UWSYLWGIHYVGML-NMQCGJKJSA-N CCCCCCOCC12C[C@H]3[C@@H](CC[C@]3(C)O)C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YTQCENZFVOVHPV-RYUDHWBXSA-N CCN[C@@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XAQRFDFZQIYNMK-UHFFFAOYSA-N COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(O)C4=O)C(O)C1O chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FNKCJPIMRFVKNN-IQIGYLCLSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)C2SC1.[K+] chembl_34 5.0 gram-positive +FUQALZZVMROPCY-UHFFFAOYSA-N O=C(NCCCCNCCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1 chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UFRCHCARZHPTBK-WJSHLSPASA-M CCOc1ccc2nc(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc2c1.[Na+] chembl_34 5.0 gram-positive +PBEBHODSCJDNIT-FPLPWBNLSA-N CCCCCC/C=C\COC(=O)c1ccc(O)c(O)c1 chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +OVDDPLULMGGUFM-LCYFTJDESA-N CC(C)=CCC/C(C)=C\COC(=O)c1ccc(O)c(O)c1 chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +AMPQLDISGJURTP-VINNURBNSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1cnc(N)s1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PUMYFTJOWAJIKF-RLXJOQACSA-N [3H]C([3H])([3H])N1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GOFCPYKUMJBHBH-UHFFFAOYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CLBHBPHMHPTRIQ-MIJJZIGMSA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(C)ccc4[nH]3)C2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GFVGWCWGTZTPLJ-SFCKEXCQSA-N CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Oc4ccccc4)cc3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ADBRFTRZHUGZKK-XNJRRJNCSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nccs3)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +MRKQBLYUJHLIOF-WJSHLSPASA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3cc4ccccc4s3)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +LKDVUGUCDVRNEE-QZMKCOFHSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc4ccccc4o3)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +LRIPNMMKERQZQN-OIAUUBTCSA-M COC(=O)c1cc2sc(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)nc2o1.[Na+] chembl_34 5.0 gram-positive +HHRWQLDTJVTJGC-ZSUDJPBJSA-N CO[C@H]1[C@H]2O[C@H]2[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PTCZFQIKNRTFDV-UHFFFAOYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCON=C3c4ccccc4-c4ccccc43)C2SC1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QMBIMRKFPGPMOC-NNJIEVJOSA-N CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4cc(N)ccc4[nH]3)C2SC1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VMHBXZLMBJVYFA-MNOVXSKESA-N C[C@@H](N)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +OEGKNKDDNROINP-GHMZBOCLSA-N C[C@@H](N)[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QEHOIJJIZXRMAN-QZQSLCQPSA-N CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)O[C@@H]1CO chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YTYRYHWWTVEUID-UHFFFAOYSA-N COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(NC=O)C4=O)C(O)C1O chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VCQKLDWIRDGLMB-FSJIBACVSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(c4ccc(C#N)cc4)CN3)C2SC1 chembl_34 4.0 5.0 gram-negative +IVWIATXPIWZGBK-VCDSYBKSSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NCC(C)N3)C2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YMCJMMJMVULZTO-NFLYPBGESA-N NC[C@H]1O[C@H](O[C@@H]2C[C@H](CO)NCC[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +UICXMWWBLBGSGT-YDRHQVRPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=S)SC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PBEBHODSCJDNIT-BQYQJAHWSA-N CCCCCC/C=C/COC(=O)c1ccc(O)c(O)c1 chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +IOLMUMVDSOPFIW-CYASSZDQSA-N CCCCCCOCC12C[C@@]34[C@@H](CC[C@]3(C)C4(Cl)Cl)C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DXQUFHKBMSFBNT-UHFFFAOYSA-N O=C1NCc2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AIMYOUULBOTGGX-JTQLQIEISA-N COc1ccc(C2=NO[C@H](C(=O)NO)C2)cc1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +RJXZHRBHPHZMRP-UHFFFAOYSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)CCON=C3CCCCC3)C2SC1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DXVDQIBBHQOQGW-RIBGEGAISA-N CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4cc(O)ccc4[nH]3)C2SC1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ANEMYQHAKQRMDF-VTBWFHPJSA-N CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ccccc4n3C)C2SC1 chembl_34 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HOPQNQVLYZYVCF-KZRDQGCDSA-N CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KPEFLXNSISJUFS-QMNAAURJSA-M COC(=O)c1csc2sc(SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)nc12.[Na+] chembl_34 5.5 gram-positive +VMSMEHUYLZILDB-UHFFFAOYSA-N COC1C(OC(=O)c2[nH]cnc2C)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C.Cc1ccc(S(=O)(=O)O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IUKZNPAZKOFPNP-MNOVXSKESA-N COc1c(N2CC[C@H]([C@@H](C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 9.0 7.0 [] [] ['Alkaloids'] gram-positive +BUZRYEUCJVTZNX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(O)CC3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JFIAWRVXCVMYCE-ZZWBGTBQSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NCCN3)C2SC1 chembl_34 4.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XHLSNTJLAVJFNI-DONKFSSRSA-N CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PRWBSWFUIVEXTM-MMNIVNNUSA-N CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XRAUAXULXVNNJX-USNYOWQASA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3ncc4ccccc4n3)[C@H](C)[C@H]12.[Na+] chembl_34 5.0 gram-positive +BBGLWQMELPAARM-GWIYSAMLSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4ccc5cc[n+](C)cc5c4)cs3)[C@H](C)[C@H]12 chembl_34 7.0 6.5 gram-positive +XVPLXOXPSDLWJA-UHFFFAOYSA-N COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZPSHOKYSYZJMRB-NRBDWONYSA-N CCCCCCOCC12CC3=C(C)CC[C@H]3C3(C=O)CC1C=C(C(C)C)[C@@]23C(=O)O chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XJGDTVIRKPYDHZ-OLZOCXBDSA-N CCN[C@H](C)[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +OPFWYVXYXLNIOA-MNOVXSKESA-N CCN[C@H](C)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 9.0 7.0 [] [] ['Alkaloids'] gram-positive +LNTNNMBWJUVBRJ-GHMZBOCLSA-N CN[C@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZIBNSUCVEOMKRZ-NXNVNCDKSA-M CC1(C)SC2C(NC(=O)CCON=C3CCCC3)C(=O)N2[C@H]1C(=O)[O-].[K+] chembl_34 5.0 gram-positive +UAGOGPWJQCPPAI-MKNZIIIOSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(c4ccc(O)c(O)c4)CN3)C2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UAUCZSOMKAATEJ-MUMPWHGTSA-N CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC(C)C(C)N3)C2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ROUPBSQYJICTCX-UHFFFAOYSA-N CCCCCCCCCOC(=O)c1cc(O)cc(O)c1O chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +UDYDCWPTMFFCKV-UHFFFAOYSA-N CCCCCCCCCCCOC(=O)c1cc(O)cc(O)c1O chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +ZOYBWFUJPHXJOB-OLZOCXBDSA-N CCN[C@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +SUQUWONDIBHQOZ-NEPJUHHUSA-N CN[C@H](C)[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 9.0 7.0 [] [] ['Alkaloids'] gram-positive +SARMVEMODGTEEG-GHMZBOCLSA-N CN[C@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +FDNDTODTDPFKCS-UHFFFAOYSA-N COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)CNC4=O)C(O)C1O chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BMMIIOIQWKMLLG-OCKHKDLRSA-N CC1=C(C(=O)O)N2C(=O)C(NC(=O)CCO/N=C\c3ccccc3)C2SC1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RUMFVABQYOIITP-FWJOYPJLSA-N CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](Nc3nc4ccc[nH]c-4n3)C2SC1 chembl_34 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KTZGAWZTLUGZHZ-VUUHIHSGSA-N Cn1nnnc1SCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC3=NCCN3)C2SC1 chembl_34 4.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KALKXINPNYYODE-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccccc1F chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +JMEZAXFLDIBKOQ-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc(C2CCCCC2)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +RIDUZVGWLJOXTQ-AZGWHFFYSA-N CCCCCCCCCC(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CGTYHFVKEWPMST-KZNNEENVSA-N CCC/C=C(\C)C(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OYQNMUAJCOVVMR-UHFFFAOYSA-N CSc1nc(Cl)c(C#N)c(-c2cccc(F)c2)n1 chembl_34 7.0 fungi +ZZLWYSBRYWHHQI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1 chembl_34 4.0 fungi +KSEPOVJOHNQJHZ-UHFFFAOYSA-N Cc1ccc(C(c2c[nH]cc2-c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 5.0 [] ['Histidine alkaloids'] ['Alkaloids'] fungi +IURQKXYPTWLFIG-RNCFNFMXSA-N Cc1c(F)c(N2C[C@H](N)[C@H]2C)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UGIDCIOQJBCTOE-UHFFFAOYSA-N CCOC(=O)N1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LKLNPSQAZVXMHJ-CXAGYDPISA-N CCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +RRXZWAUCUGYZPO-IAUAELESSA-N C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@H]1C(O)[C@H](n2cnc3c(N(C)C)ncnc32)O[C@@H]1CO chembl_34 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +VFGBXFZXJAWPOE-BWQWVWOUSA-N CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +HJLDBHOBYNIVDU-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1cccc(Cl)c1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +DQCWALQIGNLZDC-WQLSENKSSA-N CCCN1/C(=C/C(=O)NO)Sc2ccccc21 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YWTFUJUFHUIIDV-SLQLFXJNSA-N CO[C@H]1[C@@H](OC(=O)OCc2ccccc2)[C@H](OC(=O)OCc2ccccc2)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@@H]1C chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DERBZWWOAFEQFV-UHFFFAOYSA-N Cc1cccc(Cn2cnc(-c3ccsc3)c2)c1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +UMMXJUWPWUYEOW-BUVNBCPSSA-N C/C(=C\c1ncc(Sc2ccccc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 5.0 [] [] [] gram-positive +ORHUFIOIUIPUTP-JMCQJSRRSA-N C[C@@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WLVUDWNXOTWOTB-YVZVNANGSA-N C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +BJXDTKDCQFOZOF-WBMRUQKWSA-N COc1ccc(/C=C(\C)C(=O)N[C@H]2C(O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1 chembl_34 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +RKFGTQFZMGEHCR-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc2c(c1)OCO2 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +IBCKSPKRDXXGMT-BSBVCLQTSA-N COC(=O)/C=C/c1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 6.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +QDEDFXAQPPQYEW-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1Cl chembl_34 4.0 [] ['Proline alkaloids'] ['Alkaloids'] fungi +RJZHUGWZYHPUIB-TURQNECASA-N CC(=O)OC[C@H]1O[C@@H]([n+]2ccc(Cl)c([O-])n2)[C@H](O)[C@@H]1O chembl_34 5.0 gram-negative +HMXLGICCPVFEPT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(N3CCN(CC#N)CC3)cc21 chembl_34, spark 5.0 4.0 gram-positive +UJCHIDHSGILYSI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)cc21 chembl_34, spark 6.0 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZFWFSUWNOBWLHD-MLGOLLRUSA-N CCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +IYKKYFMICWTXNW-ZYUZMQFOSA-N CCN(CC)C(=S)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DXGHZSXNUKIWRR-DDHJBXDOSA-N C=CCN(CCCO)C(=S)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MOXOSDFPWIMCCF-ICODMZQASA-N CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +OCHSGQFZMOLCFY-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +DCXIYANJJXEHBC-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc(N2CCCCC2)cc1 chembl_34 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ADYLHMBBHPJDCY-UHFFFAOYSA-N CC(=O)C(C#N)C(=O)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 5.0 gram-positive +FOQOFHGQPGHIJX-UHFFFAOYSA-N CSc1nc(-c2ccccc2)nc(Cl)c1C#N chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YFZPUQSRFZDCMX-GDKIPKGYSA-N C/C(=C\c1ncc(C2SCCCS2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 6.0 6.0 [] [] [] gram-positive +RKBPNYCJDLMPMT-WLQNADHVSA-N C/C(=C\c1ncc(N2CCCCC2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +BMCAMUGWDLOYQC-RWDZADBOSA-M C/C(=C\c1ncc(CCCC(=O)[O-])o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.[Na+] chembl_34 4.0 4.5 gram-negative +JEVPGEQVOZXWRA-UHFFFAOYSA-N Cc1ccc(C(c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LTDOHCZUKCZDEQ-PSLIRLAXSA-N C[C@@H]1[C@@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MGBPVANPCHUGII-UHFFFAOYSA-N CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1Cl chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DJLDMUYZDOLNGQ-QMMMGPOBSA-N C[C@H]1COc2c(N3CC(C)(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +QMOPKTFAZZDEFK-PSVSLLHZSA-N C[C@H](N)C(=O)N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)[C@H]1C chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +XEDCHTOXBBJREJ-UHFFFAOYSA-N Cc1c(CSc2nccs2)cccc1SCCOC(=O)Nc1ccccc1 chembl_34 6.0 [] [] [] gram-negative +MPPOPOLESXYPNH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])ccc21 chembl_34, spark 4.0 4.5 gram-negative +CAMRXOMONJNHLV-WLRTZDKTSA-N CCn1cc(C(=O)O)c(=O)c2ccc(/C=N/O)nc21 chembl_34 4.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WEUPQFSBQOOKKN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nc3nonc3nc2O)cc1 chembl_34 4.0 5.0 gram-negative +OUEKTHWGPZVAPR-YEERKOCDSA-N CCCC(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +GFVHGPPEXJCSAN-UHFFFAOYSA-N CCSc1nc(Cl)c(C#N)c(-c2cccc(F)c2)n1 chembl_34 6.0 fungi +ZSUFXRVSTOSCQZ-REIGBMOJSA-N C/C(=C\c1ncc(N(C)c2ccccc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 4.5 [] [] [] gram-positive +XAWQMJICGWLUOK-UDMVXMFTSA-N CCSc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 5.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +CDYVZAKSPBTUJG-UWKWYCKNSA-N C/C(=C\c1ncc(C=O)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +MFVIYKYXLRUUAJ-UHFFFAOYSA-N Fc1ccc(C(c2c[nH]cc2-c2ccc(Cl)c(Cl)c2)n2ccnc2)cc1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +SDRUARWGCORIAG-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)c(Cl)c1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +FGAPXYWEQVSGDJ-KRTXAFLBSA-N C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +URKHVFKETCKECI-FDDDBJFASA-N COc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1[O-] chembl_34 4.0 gram-negative +IWWJUVSVSYUGKY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(SCCN)cc21 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +IULZZVYIPNAKIE-XMSQKQJNSA-N CCCCCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] [] fungi +HAEGLUCIJCGNQK-JOCBIADPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC(=S)N3CC[N+](C)(Cc4ccccc4)CC3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 gram-positive +ZMXIYERNXPIYFR-UHFFFAOYSA-N CCc1cccc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IBCKSPKRDXXGMT-NWGAXCCMSA-N COC(=O)/C=C\c1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 5.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +LMGCGVWDEYYYQV-ALDWRELFSA-N C/C(=C\c1ncco1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +OVOQXMFWIPCZMN-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccccc2)n2ccnc2)cc1Cl chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +ASZIQEBRHUBKFZ-UHFFFAOYSA-N c1ccc(-c2c[nH]cc2C(c2ccc(-n3cccc3)cc2)n2ccnc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BYUOTYDQGYSLFD-UHFFFAOYSA-N CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +KCDGHRIKVMOLKL-MUWHJKNJSA-N C[C@@H]1[C@@H](N)CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +MGJXIOXOKWLZFS-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)ccc21 chembl_34, spark 5.25 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LBJCAAIFSRDIPO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N4CCN(C)CC4)CC3)cc21 chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +UMXBLLZQWXCGJQ-DDHJBXDOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC(=S)N3CC[N+](C)(C)CC3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 gram-negative +SDEHBQPKQGEYRZ-QXUBJAJDSA-N CCCCC(C)C(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PVZCOSBAOSUUEL-UHFFFAOYSA-N CCc1nc(Cl)c(C#N)c(SC)n1 chembl_34 5.0 fungi +DHBTWCAOUVLMCW-UHFFFAOYSA-N Cc1ccc(Cn2cnc(-c3ccsc3)c2)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YBGWYWJTZLWKSS-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCNC(=O)Nc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GRHQCKINCPHEAH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(C)nc21 chembl_34, spark 5.0 4.0 gram-positive +UEVJLKUOWKOHSR-UHFFFAOYSA-N COc1c(N2CCC(CN)(CO)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +NJQLMZGBFLPYAL-GWOFURMSSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCCCC3)[C@H](C)[C@H]12 chembl_34 6.0 5.0 [] ['Lysine alkaloids', 'β-lactams'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MBQIBWROVNTFDC-DDHJBXDOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCCCCC3)[C@H](C)[C@H]12 chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +ILLYILFRIDSHOX-RWCACSIUSA-N CO[C@@H]1[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)C(O)[C@@H]1OC(=O)CCCCCl chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KOJSCJRWNHTPOH-AKKJBADESA-N CCCCCC(=O)O[C@@H]1[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@@H](OC)[C@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DVBZXAABMFVIFF-DSLPLIRBSA-N COC(=O)CCCCCCCCc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 5.0 4.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +PBNJEFLDXFIGNG-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +AUJKWLGOXRSXRX-UHFFFAOYSA-N CC1C(N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +XHPXFKVGXVUOSK-VIFPVBQESA-N CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VVUPHLSFUGGMOQ-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCOC(=O)Nc1ccc(N(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SPDPELUJAYOKDS-ASCZTPFHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCCC(O)CC3)[C@H](C)[C@H]12 chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MQSUGCDYDXJXFL-ZYUZMQFOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=O)N3CCCC3)[C@H](C)[C@H]12 chembl_34 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PRXMCJMFAKOCDS-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccccc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MMFKVCHDDPWXIK-BXGKYQQXSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC/C(=N/O)C4)C3)[C@H](C)[C@H]12 chembl_34, spark 7.0 8.0 [] [] ['Alkaloids'] gram-negative +CKEHROIIODXBQW-UHFFFAOYSA-N CSc1nc(Cl)c(C#N)c(SC)n1 chembl_34 7.0 fungi +MJXZFFIJRTXRRQ-VPPMXGFMSA-N C/C(=C\c1ncc([S+]([O-])c2ccccc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 5.5 gram-negative +FUBVBKGJHPMCOM-LXVQZZSQSA-N COC(=O)c1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 5.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +LTUHZEBCJDMLPQ-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]cc2-c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyrrole alkaloids'] ['Proline alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +HYRNBFYDVQCQIM-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(-n3cccc3)cc2)n2ccnc2)c(Cl)c1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +RLCSEBSDBWWEFI-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCC(=O)NCc1cccs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ABQYZRZVRIPTPI-UHFFFAOYSA-N COn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 chembl_34, spark 5.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CCPFENJVIWXKFU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)nc21 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +OTQCGRJMNNQDRO-OXQOHEQNSA-N CCCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] [] fungi +MBIAZELUQDLFPJ-WCTZXXKLSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)C)[C@H](C)[C@H]12 chembl_34 5.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KBWYKFWBNMZKFR-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc(Cl)cc1 chembl_34 4.5 6.0 [] [] ['Alkaloids'] gram-negative +XDVNBGHCNXNJTA-QIHIVMKBSA-N CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)CC/C=C(\COC)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O chembl_34 5.0 6.0 ['Lactam bearing macrolide lactones'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +SXLPIPUXUGQULO-MMBAREMMSA-N CO[C@@H]1[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)C(O)[C@@H]1OC(=O)OCc1ccccc1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KPLCRLWGNJOJTH-UHFFFAOYSA-N c1ccc(-c2ccc(CCNc3cccc4ccccc34)cc2)cc1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CLXCDAGFVFMNSV-UHFFFAOYSA-N Nc1ccc(C(c2c[nH]cc2-c2ccc(Cl)cc2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +XQCNGRBRGBLSCF-UHFFFAOYSA-N Cc1ccc(C(c2c[nH]cc2-c2ccc(Cl)c(Cl)c2)n2ccnc2)cc1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +PRWMAAZJKLZBQO-FDDDBJFASA-N N#Cc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1[O-] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +OOJMAYVXLAAICQ-IFMBJELPSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OGRLFOWFICWPGH-RDTXWAMCSA-N CCCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +FOPJGUAKSYRXGF-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc(Br)cc1 chembl_34 4.5 6.0 [] [] ['Alkaloids'] gram-negative +MUQTYXVJMGDZAR-UHFFFAOYSA-N CN(C)c1ccc(-c2nc3nonc3nc2O)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +UTWVOMNJJILUBD-UHFFFAOYSA-N COc1cccc(-c2nc3nonc3nc2O)c1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +OMYJGTUCORHIBR-VMOSVNHUSA-N CO/N=C1/CCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C1 chembl_34 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +QZENCUGKLAURDR-BJZBYPFJSA-N CO[C@@H]1[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)C(O)[C@@H]1OC(=O)c1ccccc1 chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MTONZJLJGIIQRJ-UHFFFAOYSA-N CSc1ncnc(Cl)c1C#N chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZCXKBVRDIFDNAQ-UDMVXMFTSA-N CCOc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 6.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +PQXAZSFLWBOHIT-PHGLUIPESA-M C/C(=C\c1ncc(CCCCCCCCC(=O)[O-])o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.[Na+] chembl_34 5.0 5.0 gram-positive +WZQUIAIZKYIUBU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(F)(F)F)CC3)cc21 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CBVCNKMETVSKRT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=N)CC3)nc21 chembl_34, spark 4.0 5.5 [] [] ['Alkaloids'] gram-negative +YCPDFPDAHOZSQL-IAQYHMDHSA-N CCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +ORVGLRAXIUNDTG-SBXXAWCKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BNCWXZLEYYCTCC-COWFYMLESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DKMIJPIPINKKAB-BCGUINDDSA-N CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H](CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +JHUNNTRFSMUUBP-UHFFFAOYSA-N Clc1ccc(CCNc2cccc3ccccc23)c(Cl)c1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WFTCMOKXIZPGMX-UHFFFAOYSA-N Fc1ccc(C(c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KDCXHNHFRVDLQL-SVRRBLITSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3C[C@H](N)[C@H]3C)c(F)c21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LTDOHCZUKCZDEQ-UHFFFAOYSA-N CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NSBUZUAAMRQLAG-DNVCBOLYSA-N CCCCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +PZHGRXQELWBQEP-OJHCMSPFSA-N CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)OC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +MGSFROFNWVQYKJ-XAHLSGSZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C/C(=N\O)C(C(=O)O)C4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LDVVVNLIRAGVPH-UHFFFAOYSA-N O=C(CC(=O)C(F)(F)F)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 5.0 5.0 [] [] [] gram-positive +BQPASPRNPISTIP-UHFFFAOYSA-N Cc1ccccc1NCCc1cccc(C(F)(F)F)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +ZQEJCSMUKJIBBY-UHFFFAOYSA-N N#CCC(=O)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GRCQWUWXAUGQAB-UHFFFAOYSA-N CSc1nc(Cl)c(C#N)c(-c2ccc(Cl)cc2)n1 chembl_34 7.0 fungi +OXAYMRKIQACOMU-UHFFFAOYSA-N c1ccc(-c2c[nH]cc2C(c2ccccc2)n2ccnc2)cc1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HWSJKRRNBGOLBM-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(-c3ccccc3)cc2)n2ccnc2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +WNHIOMOBKXIISL-UHFFFAOYSA-N Nc1ccc(C(c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OGHJQKFISFQGPS-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccccc2)n2ccnc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MFLFXULGUYILBI-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2cccc3ccccc23)n2ccnc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HZNHAZTUWSJJHM-UHFFFAOYSA-N CC1C(N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KKEKCZKBJZFGLF-HQJQHLMTSA-N C[C@@H]1[C@@H](N)CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +AYSYKEKLMNBYGX-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCNC(=O)c1cnccn1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +XFRYRJXDUPKTPV-TWJDKGRVSA-N COC(=O)C1=C2NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)/C=C/OC3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WWOMHEXTNCPTJH-ONEGZZNKSA-N CCn1cc(C(=O)O)c(=O)cc1/C=C/c1ccsc1 chembl_34, spark 4.0 [] [] [] gram-negative +BRAZNJQIXWNAQG-AUSIDOKSSA-N CCCCCCCCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] [] fungi +QLXTUJBAXOWFSW-SRKAHGEFSA-N C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2C(O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1 chembl_34 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +UXESOUSSVIJOOH-UHFFFAOYSA-N CCSC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)CC2S1 chembl_34 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SELKJBBNSLJRSE-SQEXRHODSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CC(O)C3)[C@H](C)[C@H]12 chembl_34 5.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VFGBXFZXJAWPOE-PEOIOWGVSA-N CCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +IVMYIKIKLFUAHG-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc(N2CCOCC2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JDWGXTSNPYCTOF-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccsc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +CCMONGNSGSFVFM-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc[nH]1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +KWOXKQSTIUMDIS-SHZCTIMHSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.O.[Na+] chembl_34 7.0 gram-negative +VGQOTTOHZKWPEO-UHFFFAOYSA-N CSc1nc(Cl)c(C#N)c(-c2cccc(Cl)c2)n1 chembl_34 6.0 fungi +YVZNNBJVUUZYEA-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccccc2)n2ccnc2)c(Cl)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DBDGQVVQYMKPAS-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2)n2ccnc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BYUOTYDQGYSLFD-OQPBUACISA-N C[C@@H]1[C@@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +RNUFWHLUCZHVLE-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCOC(=O)Nc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FRFMUGIUDUJTRX-DNVCBOLYSA-N C[C@@H](SCCCCCCCO)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +SDWYMXNPKVGIPH-ZYUZMQFOSA-N CCCN(C)C(=S)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CIOAWRGWMPENKW-FPQZTECRSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)c3ccccc3)[C@H](C)[C@H]12 chembl_34 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NYONOUASWIWVNY-HBJVGIJOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)Cc3ccccc3)[C@H](C)[C@H]12 chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IPDAQEWYJLJGEJ-TYIQXFFBSA-N CCCCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C chembl_34 4.0 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +ARIUEUFAWPJWQT-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1cccc(F)c1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +NSGMDYIMQNDVBV-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1cccs1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +WRRBYCABHOSYGN-PCBNWRMFSA-N CCCCCCO[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +QYDUUGDHAIAMCD-UHFFFAOYSA-N COc1ccc(Cn2cnc(-c3ccsc3)c2)cc1 chembl_34, spark 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +FZVYNRUDXIFQGX-CUUGPKAGSA-N CC[S+]([O-])c1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 5.0 6.0 gram-negative +ZOYMPLYCEMBDBQ-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)c(Cl)c2)n2ccnc2)c(Cl)c1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +XVUBDJKFEBNYCA-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1Cl chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +ZRIILUSQBDFVNY-UHFFFAOYSA-N CCCCCCCCCCCCN1CCOCC1 chembl_34 4.0 [] [] [] fungi +GUYFDSBLENFVRE-AUSIDOKSSA-N CCCCCCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] [] fungi +JDARUMFHLMYJOE-OXQOHEQNSA-N CCCCCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +GPYDEWLNSHBSPT-CXAGYDPISA-N C[C@@H](SCCCCCO)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +YGOYPBDVLQNBON-OXQOHEQNSA-N C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(=O)(=O)CCCCCCCCO chembl_34 6.0 [] [] ['Alkaloids'] fungi +DFHYTFSFKCOUHL-VFKWRPFCSA-N CCCCCCCC(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZGYHIWUURNRLMH-UHFFFAOYSA-N Cc1ccc(C(c2c[nH]cc2-c2ccc(Cl)cc2)n2ccnc2)cc1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RLRHBWNNGBDKCM-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AUJKWLGOXRSXRX-KRTXAFLBSA-N C[C@@H]1[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZOCPBQYXABHCPQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)nc(N3CCNCC3)nc21 chembl_34, spark 4.0 5.5 [] [] [] gram-negative +SAKRKLPWMISAPC-DYESRHJHSA-N CCCCCCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +SJXPCKBJSOSXPL-UHFFFAOYSA-N COc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +DCQJRKKXEBVLAN-UHFFFAOYSA-N COc1cc(-c2nc3nonc3nc2O)cc(OC)c1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NHKWBJQWFSLZEF-WQYDNROTSA-N CCCCCC(=O)O[C@H]1[C@H](OC(=O)CCCCC)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +BNYFBQQQTXPQLT-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n5c3c2OCC5CS4)CC1.Cl chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RYQVLZBJPPLTRD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3C)c(F)c21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NFCDFHMZTBPBGE-UHFFFAOYSA-N COc1cccc(NC(=O)OCCSc2cccc(CSc3nc4ccccc4[nH]3)c2C)c1 chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RCIMBBZXSXFZBV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21 chembl_34, spark 5.0 4.25 [] [] ['Alkaloids'] gram-positive +PBOFAIFJAUDXEA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(C)nc21 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +FMNHCSCQESVKNL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)nc(N3CCN(C)CC3)nc21 chembl_34, spark 4.0 5.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +LISNTBIRDAZVIC-CXAGYDPISA-N CCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +XJUHQLYDQQQVBO-UMBBCUFVSA-N CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C chembl_34 5.0 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +WNLULHRUQCWLSR-UWKWYCKNSA-N C/C(=C\c1ncc(CO)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 4.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +UZNYQNBRNOGOPP-UDMVXMFTSA-N CCOC(=O)Oc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +VOZKRUYNVQHSHL-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]cc2-c2ccc(Cl)c(Cl)c2)n2ccnc2)c(Cl)c1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +SDMAYONUBXMJRC-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1 chembl_34 4.0 fungi +ISKRXKLHQHUGBF-PSLIRLAXSA-N C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LTYHVZKKAHOLFU-CLAHSXSESA-N C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DJLDMUYZDOLNGQ-MRVPVSSYSA-N C[C@@H]1COc2c(N3CC(C)(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YYAXYOGADQTQLF-JTQLQIEISA-N C[C@H]1COc2c(N3CC(C)(N(C)C)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +BGHVCDGSKAVOJX-TVLCNXBWSA-N C[C@@H](N)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VLAGDCMFSSACAY-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCC(=O)NCc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RHLGEOKIIKKFIY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=N)CC3)cc21 chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +QCKBTVUNONEOBA-MLGOLLRUSA-N CCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +BXUIHNPXULZWET-WMKFJHFSSA-N C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2C(O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1O chembl_34 5.5 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +GTFJJPQLPPSAPO-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1cccc(C(F)(F)F)c1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +LYPZKRSGTYLWEP-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc(Oc2ccccc2)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +ORFZCSORLVHXDB-UCIXJEJKSA-N COC(=O)c1nc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)oc1OC chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +NITRGXPXGDACOH-UHFFFAOYSA-N Fc1ccc(C(c2c[nH]cc2-c2ccc(Cl)cc2)n2ccnc2)cc1 chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OWIBGQINWFGTJY-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)c(Cl)c2)n2ccnc2)cc1 chembl_34 4.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +KVXJGOZWIKYLDE-JXOAFFINSA-N [O-]c1n[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1Cl chembl_34 7.0 gram-negative +YACNWOWXMOQZKI-IKXLHIOUSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)Nc2ccc(Br)cc2)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +IGDMJKDTMJLSLX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCN)CC3)cc21 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +JIGVSZBYKQNEQJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +FABINGDMQFPUOQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N4CCCC4)CC3)cc21 chembl_34, spark 5.5 6.5 [] [] ['Alkaloids'] gram-negative +SIYACRBFLZCRAD-DJKKODMXSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(/C=N/N3CCN(C)CC3)nc21 chembl_34, spark 4.5 4.25 [] [] ['Alkaloids'] gram-positive +LPCPEPISYBNYSK-RDTXWAMCSA-N C[C@@H](SCCCCCCO)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +CCDCCJNIFUQTRB-KYNBSPCLSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C(C)(C)C)S[C@H]12.[K+] chembl_34 6.0 4.0 gram-positive +XUBGGMQPGQRZMO-FLUYPTESSA-N C=CCOc1ccc(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1 chembl_34 4.5 [] [] [] gram-negative +IWMBUKBMENODKQ-UHFFFAOYSA-N CNCC1(CF)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YAVVIKIMPVYNTH-IBMWGVLKSA-N CCCCCCCCNC(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +WBRJTHQCHPKHGJ-UHFFFAOYSA-N C[S+]([O-])CC(=O)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 4.0 gram-positive +UJYVELWVAFQVEN-UHFFFAOYSA-N COc1ccc(-c2cn(Cc3ccccc3)cn2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HEBSFWVNTHQDPP-UHFFFAOYSA-N Clc1ccccc1-c1c[nH]cc1C(c1ccc(-n2cccc2)cc1)n1ccnc1 chembl_34 5.0 [] ['Proline alkaloids'] ['Alkaloids'] fungi +HHAFPIFDYIOWKH-YXKWSERDSA-N CCC[C@H](N)C(=O)N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)[C@H]1C chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +AGRJUZPPATWGHI-UHFFFAOYSA-N COc1c(N2CCC(CN)(CF)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BJNTUYDZHGXLIF-XJNZKEGBSA-N CO/N=C1\CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)CC1CN chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WSOVWJYZDFTYHS-PWNHMMSBSA-N CO[C@@H]1[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)C(O)[C@@H]1OC(=O)c1ccco1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +AIEKDUHOBLRSGO-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n5c3c2N(C)CC5CS4)CC1.Cl chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LCJQPMHPUSBDQB-PTHCVFAYSA-N CCc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 5.5 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +MGBPVANPCHUGII-CLAHSXSESA-N C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1Cl chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WYEHEVRASMSBAI-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCO chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DHYZMKXBZNOVIS-IAQYHMDHSA-N CCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +AHNPIXHZHDWBKE-RDTXWAMCSA-N CCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +UILMCRVJOQWADF-MLGOLLRUSA-N C[C@@H](SCCCCO)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +RCSFJBOXDLLPIB-UHFFFAOYSA-N COc1ccc(-c2nc3nonc3nc2O)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +BPPQYODGXDPLAW-UHFFFAOYSA-N CC(=O)CC(=O)N(CCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 chembl_34 4.0 [] [] [] gram-positive +CJNYYMMSHWDEPY-KCJUWKMLSA-N Cc1c(F)c(N2C[C@H](N)[C@H]2C)nc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ISKRXKLHQHUGBF-UHFFFAOYSA-N CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GJIARCVPGYXPHC-VCHYOVAHSA-N CCn1cc(C(=O)O)c(=O)c2ccc(/C=N/N3CCN(C)CC3)nc21 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +UOCKZXIOTNFZSN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)cc1C chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ADOUDTRJJUUZIG-RDTXWAMCSA-N C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(=O)(=O)CCCCCCO chembl_34 5.0 [] [] ['Alkaloids'] fungi +LJVAJPDWBABPEJ-NCBYUSOJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 8.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IJLMRSYKIOVSOL-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccccc1Br chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OEISDDBAGZSVTE-BBWHYXRKSA-N COC(=O)CCCc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 6.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +KEGZFTOUDFMRBB-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)c(Cl)c2)n2ccnc2)cc1Cl chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +BGHVCDGSKAVOJX-UINNMSKDSA-N C[C@H](N)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +KOBNEYUIPNHHII-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC)cc21 chembl_34, spark 4.5 5.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AGRJUZPPATWGHI-HXUWFJFHSA-N COc1c(N2CC[C@](CN)(CF)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WPWOASMJMLAVRT-ZYUZMQFOSA-N CCN(CCO)C(=S)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C chembl_34 5.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QCPOATRLAWJRIP-NQMVMOMDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCCC3)C[C@H]12 chembl_34 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UZJGKNZFVUBJMQ-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1cccc(Br)c1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +HASPQGVBCUOGBX-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc(F)cc1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +LXAWLBRUMICAHP-BISJYKNMSA-N CCCCc1cnc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)o1 chembl_34 6.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +BHLRUOGOYQUJHE-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)c(Cl)c1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +LTYHVZKKAHOLFU-UHFFFAOYSA-N CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BGHVCDGSKAVOJX-NUPCCRGMSA-N C[C@@H]1[C@@H](NC(=O)[C@@H](C)N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CCNSGJMNPGEUAG-LAYXZJLLSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C(=O)N(C)C)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +AGRJUZPPATWGHI-FQEVSTJZSA-N COc1c(N2CC[C@@](CN)(CF)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +DIJVOSYVRAAVEA-ZYUZMQFOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCCC3)[C@H](C)[C@H]12 chembl_34 5.5 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RGVLIQFYPAPJQR-OCMJYRRLSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCC(O)C3)[C@H](C)[C@H]12 chembl_34 5.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HVXXYXQXFYHVDX-XHSVMWQWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)Cc3cccc4ccccc34)[C@H](C)[C@H]12 chembl_34 6.0 5.0 [] [] [] gram-positive +HXOPGHHCBZWUJW-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1c[nH]c2ccccc12 chembl_34 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DTRKZPJMKRUCNP-UHFFFAOYSA-N Cn1cccc1-c1nc2nonc2nc1O chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +WRWPGPOQLCWOFL-UVTDQMKNSA-N CCCCCN1/C(=C/C(=O)NO)Sc2ccccc21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OIVSVAXZQLPBEE-SEDLGYJZSA-N COCC(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OAPXYHBMLHJOLC-IBMWGVLKSA-N CCCCCCCCOC(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KQONVZVQRXITKA-UHFFFAOYSA-N COc1ccc(OC)c(CCNc2cccc3ccccc23)c1 chembl_34 5.0 4.0 [] [] [] gram-positive +FRXJUXSPYODTCY-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n5c3c2C(=O)CC5CS4)CC1.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RYQVLZBJPPLTRD-HQJQHLMTSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H](N)[C@H]3C)c(F)c21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SINVDANLRLLINC-NSHDSACASA-N CCNCC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WLVUDWNXOTWOTB-SXMVTHIZSA-N C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JOMXAPBRFZTHLB-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCN chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GEYRVSUXCGULRA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC#N)CC3)cc21 chembl_34, spark 5.5 6.0 gram-negative +NNOXSWHEJZKTDL-LNKIKWGQSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(/C=N/O)nc21 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +VUDVNIHYBAMSGB-DYESRHJHSA-N CCCCCCCCCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] [] fungi +DKJDMFKBFWCHQJ-KTAMMEBISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LYTDHICTWWDMSI-OHVLUQOPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=N[C@H](C)[C@@H](O2)[C@]1(C)O chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CVEVEEIINNEKHX-GWOFURMSSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCN(C)CC3)[C@H](C)[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YJGMLBISALRTRW-QJMKJBJXSA-N C/C=C/C=C(\C)C(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 7.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UMOFOLLUKPBVQG-UHFFFAOYSA-N Cc1ccc(Cn2cnc(-c3cccs3)c2)cc1 chembl_34, spark 4.0 [] [] [] gram-positive +QOUNXJXERYXGSG-BUVNBCPSSA-N C/C(=C\c1ncc(Oc2ccccc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 5.0 5.0 [] [] [] gram-positive +REXORUHEJDYRJF-VIFPVBQESA-N C[C@H]1COc2c(N3CC(N(C)C)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OWTJCJLIZYMEDF-ZGNZKYAMSA-N C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C chembl_34 5.0 5.0 [] [] [] gram-positive +LRMZNLLHYPPQLK-UHFFFAOYSA-N Cc1c(CSc2ccncc2)cccc1SCCOC(=O)Nc1ccccc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LKATVKBLTFIRCD-DNRKLUKYSA-N CC(=O)OC[C@H]1O[C@@H]([n+]2ccc(C#N)c([O-])n2)[C@H](O)[C@@H]1O chembl_34 4.0 gram-negative +MPVRLANTHPAYMD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)nc(N3CCCC3)nc21 chembl_34, spark 4.5 4.0 [] [] [] gram-positive +GBMIWVMMLVLNAY-UHFFFAOYSA-N COc1c(N2CCC(CF)(CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TXIKZYDEXVCISH-FNCVBFRFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)CCO)[C@H](C)[C@H]12 chembl_34 5.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VFGBXFZXJAWPOE-IVTUMIKZSA-N CCCCCC[C@H]1OC(=O)CNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +VCCSUYJQNJEZSO-UHFFFAOYSA-N Fc1ccc(C(c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WHBXFKZDJXQRSD-UHFFFAOYSA-N Nc1ccc(C(c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QQHSBEMCSXWUEZ-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCC(=O)N1CCCCC1 chembl_34 6.5 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ZIOZQKBHYIAFFJ-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCNS(=O)(=O)c1cccc2cccnc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VDUWPHTZYNWKRN-UHFFFAOYSA-N CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 chembl_34, spark 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JWCSNRCGWDXOFP-DNVCBOLYSA-N C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(=O)(=O)CCCCCCCO chembl_34 5.5 [] [] ['Alkaloids'] fungi +STCSTCYFNDYMLS-CXUMOKCHSA-N C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.5 [] [] [] gram-negative +VOCZQABNHBFHGI-FNCVBFRFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCC3)[C@H](C)[C@H]12 chembl_34 5.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AKOIRRBPYYICFJ-YJFSRANCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N3CCC(O)CC3)[C@H](C)[C@H]12 chembl_34 5.0 6.0 [] [] ['Amino acids and Peptides'] gram-negative +VYXDYRIYPHEFLT-VXJMUUPZSA-N CCOC(=O)C1CN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)C/C1=N\O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PESFQNAFYHIYNQ-IAYCJFSPSA-N CCCCCC(=O)O[C@H]1C(O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC chembl_34 7.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OGGVRVMISBQNMQ-OQACZWKVSA-N CO[C@@H]1[C@@H](C)O[C@@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)C(O)[C@@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CJJPOALHZLZJLS-UHFFFAOYSA-N FC(F)(F)c1cccc(CNc2cccc3ccccc23)c1 chembl_34 6.0 4.0 [] [] [] gram-positive +YAFNXVSFXPDZHK-UHFFFAOYSA-N CSc1nc(SCc2ccccc2)nc(Cl)c1C#N chembl_34 5.0 [] [] [] fungi +QUNCZFLDTCDSJT-UHFFFAOYSA-N CSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2)n1 chembl_34 7.0 fungi +JSBUKBCZZBVBFX-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4n5c3c2SCC5CO4)CC1.Cl chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +DDOGGMRPOOHGHD-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]cc2-c2ccccc2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NXUQYLPIGHJEMX-UHFFFAOYSA-N Cc1ccc(C(c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HZNHAZTUWSJJHM-CLAHSXSESA-N C[C@@H]1[C@@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XRUNZQZIYPEGPI-UHFFFAOYSA-N COc1c(N2CCOC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +YDOXCHUNEJPIHV-FNCVBFRFSA-N CCN(C)C(=S)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZRKFXXSTBFDZDN-WTTMNKOJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C/C(=N\O)C(CN)C4)C3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SKDKXDPIPAQEAM-XUUZYBQDSA-N COC(=O)c1nc(/C=C(\C)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)oc1N1CCCCC1 chembl_34 4.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +FTYNXBTULMRXPC-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]cc2-c2ccc(Cl)c(Cl)c2)n2ccnc2)cc1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +FKKUVCHFRDLBHN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(F)c(F)c21 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +SKHDCKKBIVFUSQ-QMTHXVAHSA-N CCS[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +IPUPGPXMIBFBLJ-YJFSRANCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC(=S)N(C)c3cccs3)[C@H](C)[C@H]12 chembl_34 6.0 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FILVTRBSBKNUJU-UHFFFAOYSA-N Oc1nc2nonc2nc1-c1ccc(C(F)(F)F)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +AFUFDGDPFRCXGP-LCYFTJDESA-N CCCCN1/C(=C/C(=O)NO)Sc2ccccc21 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SZRBDWCUXMFJTB-UHFFFAOYSA-N COc1ccc(-c2nc(SC)nc(Cl)c2C#N)cc1 chembl_34 4.0 fungi +XSAHKQDDZQGGFK-KXRNDPBXSA-M C/C(=C\c1ncc(/C=C/C(=O)[O-])o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.[Na+] chembl_34 4.0 5.0 gram-negative +ORHUFIOIUIPUTP-KRTXAFLBSA-N C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IDGSINFKTPAQKG-JXOAFFINSA-N Nc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1[O-] chembl_34 4.0 gram-negative +FASDLENBQZFNTJ-YSEVRPDVSA-N N.[O-]c1n[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1S chembl_34 4.0 gram-negative +MSYGBTZINHBMCG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(N)c(C)nc21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YMZXYTOVMUCBFK-UHFFFAOYSA-N Fc1ccc(C(c2c[nH]cc2-c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyrrole alkaloids'] ['Proline alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +BPXRVCUMRABSMF-ZETCQYMHSA-N C[C@H]1COc2c(N3CC(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +PCKRPVHGBBTBEG-MZPVMMEZSA-N CC(C)C[C@H](N)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VSACPWPHTPNMEI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCN)CC3)nc21 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +YCVRGAXZRFMTJK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)cc1-c1ccc(OC)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HELPZWNRUYNCJQ-LDAKLULBSA-N CO/C(CO[C@H]1O[C@H](C)[C@@H](OC)[C@H](OC)[C@@H]1O)=C1\O[C@@H](Oc2ccc(/C=C(\C)C(=O)NC3C(O)[C@H](n4cnc5c(N(C)C)ncnc54)O[C@@H]3CO)cc2)[C@@H](O)[C@@H]1O chembl_34 6.0 [] [] [] gram-negative +ONAHIPTXHKPGOO-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-c2nc3nonc3nc2O)c1 chembl_34 4.0 6.0 gram-negative +VQWNGCSUNKJFLW-CLEPEUEQSA-N CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C/C=C(\COC)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O chembl_34 5.0 5.0 ['Lactam bearing macrolide lactones'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KTGNQSQIXJRDIJ-UHFFFAOYSA-N FC(F)(F)c1cccc(CCNc2ccc3ccccc3c2)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +XAEAKTBHLFKUKT-UHFFFAOYSA-N COc1ccc(-c2cn(Cc3ccc(C)cc3)cn2)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +UIUQYKIPNAKHHU-UHFFFAOYSA-N Clc1ccccc1-c1c[nH]cc1C(c1ccccc1)n1ccnc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KPLVYZXXTSLABZ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2c[nH]cc2-c2ccc(Cl)cc2Cl)n2ccnc2)cc1 chembl_34 4.0 fungi +FGAPXYWEQVSGDJ-UHFFFAOYSA-N CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +KCDGHRIKVMOLKL-UHFFFAOYSA-N CC1C(N)CN1c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +HIOKYXKMRGHNJV-UHFFFAOYSA-N Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCOC(=O)Nc1ccc(F)c(F)c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +HFCZPJGTYZVVMK-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CTTGVVAROCSGSM-CRAXIPPQSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(NC(C)=O)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QQXOCDMNHWWSRE-UHFFFAOYSA-N CC1(C)C=C(C(=O)O)C(=O)c2cc3c(cc21)CCO3 chembl_34 3.0 3.0 3.0 [] [] ['Polyketides'] gram-positive +SGZBIVKMJZNULR-VIFPVBQESA-N Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)ccc12 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +QVPOYXWVXJZLKM-FRNZYTQNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(=O)O)c(C(F)(F)F)c4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AWVBPNNFSKPXQH-JSTVMBMSSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ONAAIJSVISHANW-KFJUZQFMSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc([N+](=O)[O-])cn4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 gram-positive +DWBQMWIADBPFMY-NIKYWDIJSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4nc(Cl)nc(-c5ccccc5)n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MNQIPUXIZCMWPL-XUBXPIFFSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(C(N)=O)[nH]n4)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +ASWUUBDQGZUBFI-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCNC5CCCCC5)c4Cl)cn3C)cn2C)cc1C(=O)NCCCCN chembl_34 6.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HVUJMIKTWOKCJD-UHFFFAOYSA-N CCNCC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +ARRLOGFHLGTCLM-UHFFFAOYSA-N CC1(N)CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)C1 chembl_34 8.0 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FRGTYWHQLROWDS-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2Cl)C1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +DJLDMUYZDOLNGQ-UHFFFAOYSA-N CC1COc2c(N3CC(C)(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +ORHNHLHZWBMJGP-UHFFFAOYSA-N CNC1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C1 chembl_34, spark 7.0 7.25 [] [] ['Alkaloids'] gram-negative +GMIIAXIDKQUJDV-UHFFFAOYSA-N Cc1c(F)c(N2CCC(N)C2)cc2c(C3CC3)cc(C(=O)O)c(=O)n12 chembl_34, spark 5.75 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ILUXDLXBGSJDOL-UHFFFAOYSA-N COc1ccc2c(c1)OC(C)(CCC=C(C)C)C=C2 chembl_34 4.0 [] ['Meroterpenoids'] ['Terpenoids'] fungi +DCDFQUYPUWMMNV-KWTCMNGYSA-N CCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 6.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DYJPZEILSXWEAK-AUTRQRHGSA-N C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cccc(F)c1)C(=O)O chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WCDPRESYRRVDEH-KNSDSLKASA-M CC1(C)SC2C(NC(=O)N/C=C/C3CCCCC3)C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 5.0 gram-positive +BCIKRIANRYQYGU-RWWDJMBXSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ncccn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UTYXGTGZKPBVNC-GHYCCBSTSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4nccc(C(F)(F)F)n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +MJNKLXLATGQWPN-CDSYUXIESA-M C[C@H]1C([C@H](O)C(C)(C)C)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C12.[Na+] chembl_34 6.0 5.0 gram-positive +QBLZYKKAWYRHTR-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCNC5CCCCC5)c4Cl)cn3C)cn2C)cc1C(=O)NCCCNC1CCCCC1 chembl_34 6.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XDLPWPNVUPKKSN-UHFFFAOYSA-N CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LFUFXWPGZKTTHK-UHFFFAOYSA-N CC1(CN)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ONYIVGZCOMWAQY-UHFFFAOYSA-N CNC1(C)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KXWMIWIQDISMNO-UHFFFAOYSA-N Cc1c(N2CCC(n3ccnn3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +LUEMMIDEVWKXNM-UHFFFAOYSA-N Cc1c(N2CCCNCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 6.75 6.25 [] [] ['Alkaloids'] gram-positive +JDBGPLZPTBGQMX-MHFDCXQHSA-N CCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YGRHVRGPDQTMER-JCZALCDHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](N2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UTBJLWDYBXAARU-QEIKUCIBSA-N CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3cc[n+](C)cc3)CC12 chembl_34 8.0 7.0 gram-positive +JHSNERYCBJIPON-FEVILBRWSA-N CC(=O)N(O)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OLIPMBQGZVCSLL-QKHIGKKQSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C#N)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.5 gram-positive +JQPJVWFRZFPTHV-RQUSPXKASA-N Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1c[nH]c3ccc(Br)cc13)N2 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YYTQXSQCMRSYLJ-XJMSJXPXSA-M C[C@H]1C([C@H](O)C2CC2)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C12.[Na+] chembl_34 7.0 6.5 gram-positive +UOEWPSYPYLPDEE-FEVPEQSPSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +KUBSPTAIVIRIHC-UHFFFAOYSA-N Nc1c(F)c(N2CC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +IOARNEHBYKOHQO-UHFFFAOYSA-N CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HCPQOPDDSFPOJQ-UHFFFAOYSA-N Cc1c(N2CCC(n3cccc3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +XUZDDRQKYFTJTG-NHAGDIPZSA-N Cc1c(N2C[C@@H]3[C@@H](N)[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 7.25 [] [] ['Alkaloids'] gram-negative +FSIGLVFIBQYNEC-UHFFFAOYSA-N Cc1c(N2CC(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 6.75 7.0 [] [] ['Alkaloids'] gram-negative +DQCKTCSKHYOPNI-PHIMTYICSA-N Cc1c(N2C[C@@H](C)N[C@@H](C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 6.0 6.25 [] [] ['Alkaloids'] gram-negative +QHSTVOKRTSYOED-FNNZQJQASA-N COc1ccc(/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NMTHBDYDXXGACC-ZSIUJALASA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(O)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.5 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XJJMTNQGNNBJSJ-BEGIUABZSA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XJXVVYLVMDQYKI-QGNSWQKNSA-M CC1(C)SC2C(NC(=O)N/C=C/c3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 5.0 gram-positive +FMNWOPLBEHPGGD-UZXOWIRASA-N CCOC(=O)c1ccc(N2CCC3(CC2)O[C@H]2[C@H](C)[C@@H](O[C@@H]4O[C@H](C)CC(N(C)C)[C@H]4O)[C@@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)O3)nc1 chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GPFANWOQAFHRAL-PUWSURRVSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4cc(OC)nc(OC)n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YYTQXSQCMRSYLJ-YAEFSBKHSA-M C[C@H]1C([C@@H](O)C2CC2)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C12.[Na+] chembl_34 6.5 6.0 gram-positive +QSNYNWOQOIJCFV-UHFFFAOYSA-N CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +CXEQJIYVDWZCAG-UHFFFAOYSA-N CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2Cl)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZZCVPLIDWNZXDS-UHFFFAOYSA-N C#CC#CC#CC#CC1(O)CCCCC1 chembl_34 6.0 5.0 6.0 [] [] [] fungi +NPEFREDMMVQEPL-YJSGWBGLSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)NC)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 5.5 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +KHZAPGBMXAQKQK-UHFFFAOYSA-N CCCCCCCC1(C)C=Cc2ccc(OC)cc2O1 chembl_34 3.0 [] [] ['Polyketides'] fungi +PTBVFZBXBXIBGK-UHFFFAOYSA-N CC(C)=CCCC1(C)CC(=O)c2ccc(O)cc2O1 chembl_34 4.0 [] ['Meroterpenoids'] ['Terpenoids'] fungi +IDCALIJHBPWXFD-CJKJFVQXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCCSC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OOCVGSCYLOSDOL-JLQVIRQESA-N CC(=O)N(O)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cccc4[n+]3CCN4)CS[C@H]12)c1csc(N)n1 chembl_34 7.0 6.0 gram-positive +PQRYGGZBZJLTJX-BVBBRXRQSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4nc5ccccc5o4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CGQHYGLBGSIDCL-OYYNGEPBSA-N FC(F)(F)c1cccc2c1N[C@H](c1c[nH]c3ccc(Br)cc13)[C@@H]1CCO[C@H]21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CULHIABVIAJELR-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCCN)c4Cl)cn3C)cn2C)cc1C(=O)NCCCNC1CCCCC1 chembl_34 6.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LHTKMEGKNZOTLL-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCC5CC5)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WLSXXHPZHIKXCN-UHFFFAOYSA-N CCC1(O)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NCMNCUSDKZJEKW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(O)C3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PWTKTYDWGBVMPD-UHFFFAOYSA-N NC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WKNOSOGEFHOUIM-UHFFFAOYSA-N CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ANYKHKLVLSEXMY-UHFFFAOYSA-N CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WHBIDTDGFAXOHI-SXGWCWSVSA-N Cc1c(N2CCC(N)C2)c(F)cn2c(=O)c(/C(O)=C/[N+](=O)[O-])cc(C3CC3)c12 chembl_34, spark 7.0 6.25 gram-positive +BSQABNRQYMHMFB-NTYHKXRKSA-N CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3nccn3C)[C@H](C)C12 chembl_34 8.0 8.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NQNUZNSSFNHJPH-WDLWXKGBSA-M CC1(C)SC2C(NC(=O)N/C=C/c3ccc4c(c3)OCO4)C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 4.5 4.0 gram-positive +HHLSQSJDTZEVGB-ZUOJVVBISA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(=O)OCc5ccccc5)cc4F)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YAKHACPTOIOVQC-BKTGTZMESA-N Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1c[nH]c3ccccc13)N2 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FWDSBOPYZSSIOZ-UHFFFAOYSA-N CC(=O)OC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FEMZVDSBIXDODB-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LMPLFCNLMPLWFK-UHFFFAOYSA-N NC1CCN(c2nc3c(C4CC4)cc(C(=O)O)c(=O)n3cc2F)C1 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +HKOGEICSVKWRJI-UHFFFAOYSA-N NC1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2F)C1 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +UDIIBEDMEYAVNG-ZKFPOVNWSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O chembl_34, spark 5.0 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OVVUAZZCSQGAOH-QHBSSUIFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCC#Cc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 gram-positive +NDMJBIFAXLXHKD-MHFDCXQHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GRLNVRBJDSRJNG-MMWSSPAHSA-N Cc1c(CSC2=C(C(=O)[O-])N3C(=O)[C@H](C(C)O)C3C2)ccc[n+]1C chembl_34 8.0 8.0 gram-positive +WLOHNSSYAXHWNR-ZNIBLTBDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@@H]2NC(COCCOC)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OBENZBMAMXREGC-CLNPQZTCSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HTXPDRHSGPNWKA-XHNWCWTBSA-N C[C@H]1C(S[C@H]2CCO[C@@H]2CN)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UNHGVKGWFKTJPA-VWPBGQCNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccccc4[N+](=O)[O-])CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 gram-positive +KATDABWUILQOCQ-VVFVTUNISA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(CO)nn4CCO)c3)CS[C@H]12)c1csc(N)n1 chembl_34 5.0 6.0 gram-negative +OOTULQGFFRXLJV-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCCCCCN)c4Cl)cn3C)cn2C)cn1C chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +XXALZQWNFIIRIY-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(N5CCCCC5)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IUQKXTKLHSXZNO-UHFFFAOYSA-N NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +STEHUJAIFQTEEJ-UHFFFAOYSA-N CCNC1CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)C1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +LBTBHXWVRBEJNU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)c(F)c21 chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VKEQRUNWVKOQGY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)c(Cl)c21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OUGSIQMWBKBKMT-SSZFMOIBSA-N CCCCCC1(C)C/C(=N/O)c2ccc(O)cc2O1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GZXCXGYLXDXFCM-JZMRMUIXSA-N CCCN1CO[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H](OC1OC(C)CC(N(C)C)C1O)[C@@H](C)[C@H](OC1CC(C)(OC)C(O)C(C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DJOZFUYAGLCNAB-RFCPKULYSA-M CC(C)(C)c1ccc(/C=C/NC(=O)NC2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)[O-])cc1.[Na+] chembl_34 6.0 gram-positive +ZVORNODFCKZVMG-XSMRHPFGSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4nccc(C(F)(F)F)n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LUFCLZUYOSWFMA-AHYKXKOGSA-N Clc1cc(Cl)c2c(c1)[C@H]1OCC[C@H]1[C@@H](c1c[nH]c3ccc(Br)cc13)N2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CKELNROATAWLAC-RXYZOABWSA-N CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](c3c[nH]c4ccc(Br)cc34)Nc3ccc(Cl)cc3[C@H]21 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DIYUROBGOHAJPA-UREUMPLTSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(C(N)=O)nn4CCO)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.5 gram-negative +SBSADBIGESTNBU-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCCN)c4Cl)cn3C)cn2C)cn1C chembl_34 6.0 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +VRLRRLOWHSSGEJ-FVWQZRHLSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CCOC(C)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WRIUTPDMSISMSW-ANJCGBCKSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +JKXBDGHLIQEAHI-UHFFFAOYSA-N CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CSFZGNJQAYVMIZ-UHFFFAOYSA-N O=C(O)c1cc(-c2ccc(F)cc2F)c2nc(N3CCC(O)C3)c(F)cn2c1=O chembl_34, spark 6.0 6.25 [] [] ['Alkaloids'] gram-negative +GWNOHDDKDFIPMG-UHFFFAOYSA-N CN1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)CC1 chembl_34, spark 5.75 5.75 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IFIGEZSGUVOBAT-CJKJFVQXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCCOC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GAQVRNGYQHKFHK-SHWZHFBISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCC(C)(C)CO)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OLGRIDVKGIQIMR-ZSIUJALASA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JZIGQNLKQNKYRH-AIADIJKESA-N NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NDDFFKJPBNKNNI-KFJBMODSSA-N CCC(C)c1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HTXPDRHSGPNWKA-ZEZQGYJVSA-N C[C@H]1C(S[C@H]2CCO[C@H]2CN)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UBXFIOUNMGLFDI-ZGUZEVSBSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4cc(CO)cc(Cl)n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +IQCSANCYCBVGKI-VXMBSZRSSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(N)=O)cn4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CEKZXBKPLLILBN-RZDWPUGNSA-N Brc1ccc2[nH]cc([C@H]3Nc4ccc(C#CCN5CCCCC5)cc4[C@H]4OCC[C@@H]34)c2c1 chembl_34 6.0 gram-positive +URLUPDCRQWXDCW-UHFFFAOYSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +FZTKTSSAIRNNIM-UHFFFAOYSA-N N#CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OOQMPAMONAOSMR-UHFFFAOYSA-N CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +BMNZASBHHILOAN-UHFFFAOYSA-N CNC1(C)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UAYYWDWWESZIPA-UHFFFAOYSA-N CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JXBFYSXNHADFGC-UHFFFAOYSA-N O=C(O)c1cc(C2CC2)c2cc(N3CCNCC3)c(F)cn2c1=O chembl_34, spark 6.0 6.25 [] [] ['Alkaloids'] gram-negative +JJKOQKOYPJVYBX-SKDRFNHKSA-N Cc1c(N2C[C@@H](N)C[C@H]2C)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +PCIXJNKTWRWWGP-UHFFFAOYSA-N CCNC1CC(N)C(OC2OC(CNC(=O)C(C)N)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O chembl_34, spark 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +SFFLDZRIMWVYDJ-ONGXEEELSA-N C[C@H]1C[C@H](N)CN1c1nc2c(-c3ccc(F)cc3F)cc(C(=O)O)c(=O)n2cc1F chembl_34, spark 6.0 6.25 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FSMYPNRQLOJXMQ-UHFFFAOYSA-N CCCCCCCC1(C)CC(O)c2ccc(O)cc2O1 chembl_34 4.0 ['Merohemiterpenoids'] ['Meroterpenoids'] ['Polyketides'] fungi +YQZDFOAWPXOYFE-UHFFFAOYSA-N CCCCCC1(C)C=Cc2ccc(OC)cc2O1 chembl_34 3.0 [] [] [] fungi +MUCTYINJWDSXAU-YRZLRHLSSA-N CCCCCCCCCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 5.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GJQLQZLRWRSSQG-QHBSSUIFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KEQSBJFXWYXZMR-SZIFGRNDSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OC(=O)C(C)(C)C)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QTLXUMDZPKSRRW-KUINTPDISA-N CC(=O)N(O)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(CN(O)C(C)=O)cc3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 5.0 gram-positive +YBXDPJWJWYCJNV-CRIYGKMBSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4cncc(Cl)n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HBOIWNMREHXSBI-RZDWPUGNSA-N Brc1ccc2[nH]cc([C@H]3Nc4ccc(CCCN5CCCCC5)cc4[C@H]4OCC[C@@H]34)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IWPVVQCCCSUTIH-UHFFFAOYSA-N NCc1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)ccc12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PPFKBEJLVGUMQV-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCO)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VDCLCAXYTCLVQY-ANJCGBCKSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +CSSQVOKOWWIUCX-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34, coadd_03_01-02-2020 7.0 6.5 [] [] ['Alkaloids'] gram-positive +IDRYSCOQVVUBIJ-NXYLRWGZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KZRFGKHLTIECRY-OXOHHQCWSA-N CCC1N[C@@H]2[C@H](C)[C@@H](O1)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC1CC(C)(OC)C(O)C(C)O1)[C@H](C)[C@@H](OC1OC(C)CC(N(C)C)C1O)[C@](C)(O)C[C@H]2C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GAODQSZXPQMLMQ-RFRJWWECSA-N CCCCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 7.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PPKGXRRBUUFEIQ-WOPZPQADSA-N CCCCC/C=C/CCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 7.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PGZDXIVFAPWHJZ-UTEHRRKPSA-N CCCN1C(C)O[C@@H]2[C@@H](C)[C@@H]1[C@H](C)C[C@@](C)(O)[C@H](OC1OC(C)CC(N(C)C)C1O)[C@@H](C)[C@H](OC1CC(C)(OC)C(O)C(C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CANWHWFLOOOFCD-LAHZDFTNSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(OCCN)S[C@H]12.[Na+] chembl_34 5.0 4.0 gram-positive +HKJSYXCYPFMSBG-JTQLQIEISA-N Cc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +IZHRVRSZLDEHKD-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(CC(C)(C)C)c12 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +CKELNROATAWLAC-ARBPTSGCSA-N CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1c1cc(Cl)ccc1N[C@H]2c1c[nH]c2ccc(Br)cc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZSMFIWGMEGESRP-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCC3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RXEMBKIPUSCYPB-UHFFFAOYSA-N CC1(CN)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UXQLQLPOBVXSHN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BKGNWNJOVBJFBT-UHFFFAOYSA-N CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1 chembl_34 7.0 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CLTOVUNYXMVBGZ-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2Cl)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BNDYLFXLDDCBDO-YPMHNXCESA-N Cc1c(N2CC[C@H]([C@@H](C)N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 8.0 7.25 [] [] ['Alkaloids'] gram-positive +TXLAYVPSLBRSIA-CJKJFVQXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCCCN)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OMQIPUXQILSMNB-HJUWHYLMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OBNVSTLDZDHGRZ-FERLCFGISA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccc(O)c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BHEGDHUNXWWUPE-OHPPMMKVSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(=O)OCc5ccccc5)c(C(F)(F)F)c4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LRXPVHXBVVJXRU-HQOQDVMHSA-N Clc1ccc2c(c1)[C@H]1NCC[C@H]1[C@@H](c1c[nH]c3ccc(Cl)cc13)N2 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BJQIFBZEVLVUEQ-FASAQXTFSA-N Clc1ccc2c(c1)N(Cl)[C@H](c1c[nH]c3ccc(Br)cc13)[C@@H]1CCO[C@H]21 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GSDZYDNYBXDFJP-UHFFFAOYSA-N CC(=O)CN(C)C1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGSCNYIRHKQKDR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)nc21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +QLHBFUQSCBWFAS-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NLTAOJSBWKLHME-LLVKDONJSA-N Cc1c(N2CC[C@@H](O)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +KMCINQRDKJSDPS-UHFFFAOYSA-N CCCCCC1(C)CC(=O)c2ccc(OC)cc2O1 chembl_34 4.0 [] [] [] fungi +JOSKHTQZWDTLBM-VNSLIVJGSA-N CCCCCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 7.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DJPQLIDFESCGQC-JCZALCDHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WHKCBVKIROLBDO-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 gram-positive +RAQVMXCSLNQHAG-WHRDSVKCSA-N CC(=O)N(O)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1 chembl_34 6.5 6.0 gram-positive +QXUPIKQYSHFLNY-CSBWYPKHSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(N)n(C)n4)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +JHOUQTKUMBJOGZ-UHFFFAOYSA-N Nc1c(F)c(N2CC(O)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VSWYBGVXFXROEB-NOIMFWEWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JZAKEUXSOXCAQH-CJKJFVQXSA-N CCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YINUFDSCPLNLPS-CRAIPNDOSA-N NC(=O)Cc1csc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)n1 chembl_34 9.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VDFDUOXSAPLVNO-BKTGTZMESA-N Fc1ccc2c([C@@H]3Nc4ccc(Cl)cc4[C@H]4OCC[C@H]43)c[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HOLBFSKUEQUBCA-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCN5CCOCC5)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +LHJCONJJQHSUMF-UHFFFAOYSA-N CN(C)C1CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WXMYDHQMJVPNTD-UHFFFAOYSA-N CC1(N)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +VDCLCAXYTCLVQY-XAFNQMOBSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +JZVMTJSCYGZJFS-FMIVXFBMSA-N C#CC#CC#CC#C/C=C/C(O)CCCCC(=O)O chembl_34 7.0 6.0 7.5 [] [] [] fungi +NGVWKGZPIAQNOR-UHFFFAOYSA-N CCCCCCCC1(C)CC(=O)c2ccc(OC)cc2O1 chembl_34 4.0 [] [] ['Polyketides'] fungi +QRFAYYPIRFDIBC-UHFFFAOYSA-N CCCCCC1(C)CC(=O)c2ccc(O)cc2O1 chembl_34 4.0 [] [] [] fungi +PXWCYYFVTRXISV-GZHSBNSRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HLXHIVSWUJVYOY-SHVIVCPWSA-N CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3n(C)cc[n+]3C)CC12 chembl_34 8.0 8.0 gram-positive +AFVNCKWSLOSQFJ-JBYUQQTRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2C(C)CCCN(CC)CC)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TVVBQYBFKVPTOF-KFJUZQFMSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(F)(F)F)cn4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XCMSBTPBSCLKOX-UHFFFAOYSA-N CCNCC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UUXXDPWABMNWFB-UHFFFAOYSA-N CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QPCOTJWYNWXFAN-UHFFFAOYSA-N COc1ccc(-c2cc(C(=O)O)c(=O)n3cc(F)c(N4CCC(N)C4)nc23)cc1 chembl_34, spark 5.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AUUKUAHPMHVZJL-UHFFFAOYSA-N Cc1c(N2CCC(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 8.0 7.25 [] [] ['Alkaloids'] gram-positive +BVWQFTQYVWKJEB-UHFFFAOYSA-N CCc1cc(C(=O)O)c(=O)n2ccc(N3CCC(N)C3)cc12.Cl chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +CBYCGBLYQUGGQC-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JVIOUDNVAPFCHS-CLNPQZTCSA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ITPVWIJZDUFBJC-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CCC3)c12 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +DAUDNOHUBCAECI-NBNGTGRASA-N C[C@H]1C(S[C@H]2CO[C@H](CN)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.5 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FLRIGKXCXOICAX-XDQVSDLESA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(NC(=O)c5ccccc5)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QNPXTJBNXCUOFK-HDZPJVRYSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(CO)nn4C)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.5 7.0 gram-negative +DUNZFXZSFJLIKR-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +UHRNUAOWXYNRRP-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RUSVIBDPIABXDY-UHFFFAOYSA-N CCc1cc(C(=O)O)c(=O)n2cc(F)c(N3CCC(N)C3)c(C)c12 chembl_34, spark 6.5 7.0 [] [] ['Alkaloids'] gram-negative +LCMCTWRBENGILA-UHFFFAOYSA-N CC(C)CC1(C)CC(=O)c2ccc(O)cc2O1 chembl_34 4.0 ['Merohemiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] fungi +ZACCKEJTQKOGHF-UHFFFAOYSA-N COc1ccc2c(c1)OC(C)(CCC=C(C)C)CC2O chembl_34 4.0 [] ['Meroterpenoids'] ['Terpenoids'] fungi +KYTWXIARANQMCA-NQDFRBAKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PPKGXRRBUUFEIQ-KUFOIDMWSA-N CCCCC/C=C\CCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 7.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FXZKEKAHAKDWTB-UHFFFAOYSA-N CN1CC(NC(=O)Cc2ccccc2)C(=O)N1C(=O)c1ccccc1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +FNINGEYBVKSMFY-VWPBGQCNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(N)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KKXVBQGXYQZFEG-URASVBNUSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C)nn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 5.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VYGBBZUTGOJPBB-UHFFFAOYSA-N CCNCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +PAWLYNZWCMTLIM-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NBRCSCSWSDBDCK-UHFFFAOYSA-N Cc1c(-n2ccnc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 6.0 5.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MIYVMTJIVXTHRF-UHFFFAOYSA-N CCCCCCCC1(C)CC(O)c2ccc(OC)cc2O1 chembl_34 4.0 ['Merohemiterpenoids'] ['Meroterpenoids'] ['Polyketides'] fungi +BHYFOYSQXZNXOC-JLDAWMCMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)CCCC(C)(C)OC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RQGKCPDSXNEPTI-JCZALCDHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCCCCO)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IGHCLLDIKYXLRN-NLVUCLOSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2Cc2ccccc2)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CVZSXWSEUDDNMJ-UHFFFAOYSA-N CC1(C)C=C(C(=O)O)C(=O)c2ccccc21 chembl_34 5.0 4.0 4.0 [] [] ['Terpenoids'] gram-positive +HPJRYMNPIKEXBP-UHFFFAOYSA-N CN1CC(NC(=O)Cc2ccccc2)C(=O)N1C(=O)c1cccc(O)c1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DDDIGBNAUGQRFK-SXQRURKBSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4cc(C)c([N+](=O)[O-])cn4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.5 gram-positive +OGCFBHXAVQWYEQ-BTFFZBOASA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ncc(C(=O)OCc5ccccc5)c(C(F)(F)F)n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DKOQGJHPHLTOJR-CVKSISIWSA-N CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CSC12)c1csc(N)n1 chembl_34 6.0 7.5 gram-negative +OYAQKRPPYQJFEH-YBVSMWOKSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NYJWUOYWVKEHPC-UHFFFAOYSA-N CNC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LPFFKRSIFTURFF-DYVFJYSZSA-N Cc1c(N2C[C@H]3CCCN[C@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PTLCCRHMOFLHDL-UHFFFAOYSA-N COc1ccc2c(c1)OC(C)(CCC=C(C)C)CC2=O chembl_34 4.0 [] [] ['Terpenoids'] fungi +OIPNNSZBMSPXBC-CJKJFVQXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCCC#N)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.5 gram-negative +FWRJBUZSCYRKDD-FQARQOJMSA-N Cc1c(CSC2=C(C(=O)[O-])N3C(=O)[C@H](C(C)O)C3[C@H]2C)ccc[n+]1C chembl_34 8.0 8.0 gram-positive +HVFZZAUUUHTFLB-BXKDBHETSA-N Cc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4csc(N)n4)[C@H]3SC2)s1 chembl_34 9.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HVCPSCZOMNIYMD-UHFFFAOYSA-N CC1(C)C=C(C(=O)O)C(=O)c2cc3c(cc21)OCO3 chembl_34 3.0 3.0 3.0 [] [] [] gram-positive +LFVVRZIZSIADBG-LBPRGKRZSA-N C=CCc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +LMODQRCBPDCKPV-VBVLHELPSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(=O)OCc5ccccc5)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NTKMKXSBFAUUIY-VJZZHUNNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ncccc4[N+](=O)[O-])CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 gram-positive +DUEJQJCIWQIRDR-SRTKHRSUSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4nccs4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XGIHUSRDFGNYOU-YRJDPNBZSA-M CC[C@@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+] chembl_34 6.5 6.0 gram-positive +KVGYHGCCVFNDOI-BEZFNNOJSA-M CC(C)[C@@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+] chembl_34 7.0 6.0 gram-positive +QVCWQNLXQHGIPA-ZWJROQODSA-M C[C@H]1C([C@H](O)C2CCCC2)=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C12.[Na+] chembl_34 7.0 6.0 gram-positive +IKZBNCORGKYEDZ-UHFFFAOYSA-N NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +SMBVZDPSBZJOLR-UHFFFAOYSA-N NC1CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +ALZQZUNNRYVFFV-QGCGKJESSA-N C#CC#CC#CC#CC(O)/C=C/C=C/C chembl_34 7.0 6.0 6.0 [] [] [] gram-positive +HINKRPOWVCYAFN-UHFFFAOYSA-N Cc1c(N2CCC(c3ccccn3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CZTYGKREMIRNDP-UHFFFAOYSA-N CCCCCC1(C)CC(O)c2ccc(O)cc2O1 chembl_34 4.0 ['Merohemiterpenoids'] ['Meroterpenoids'] ['Polyketides'] fungi +PZJLHERKOVBRSK-UHFFFAOYSA-N CC(C)=CCCC1(C)CC(O)c2ccc(O)cc2O1 chembl_34 4.0 [] ['Meroterpenoids'] ['Terpenoids'] fungi +AMZUOOFZJVSMIS-LTKXXRHMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NC2CCCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RXTYBIDTJSLCNN-BEGIUABZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JRJULRUQWDYQIP-UHFFFAOYSA-N CN1CC(NC(=O)Cc2ccccc2)C(=O)N1C(=O)Cc1ccccc1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +LZQRRXSIZZAMCJ-DGZWMACMSA-N CC[C@H]1OC(=O)[C@H](C)C2OC3(CCNCC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KXXTUOUPRPOXKO-PLEZTBHSSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(N)n(CCO)n4)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +HOBSREIQOYPKMR-UHFFFAOYSA-N CCNCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +PTMTWDHCSVIFST-UHFFFAOYSA-N CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +VONVCDFJKVENBE-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RXLCZMWUICXVBD-UHFFFAOYSA-N CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +NLTAOJSBWKLHME-NSHDSACASA-N Cc1c(N2CC[C@H](O)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +VAWLRSJCKMBZRL-FOIQADDNSA-N Cc1c(N2CC[C@@]3(C[C@H]3N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.75 6.25 [] [] ['Alkaloids'] gram-positive +CIDUJQMULVCIBT-MQDUPKMGSA-N CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O chembl_34, spark 5.75 5.5 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +LSRDRHROQGYGBX-UHFFFAOYSA-N NC1CCN(c2nc3c(-c4c(F)c(F)c(F)c(F)c4F)cc(C(=O)O)c(=O)n3cc2F)C1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +JZDIWVFRFGDORL-UHFFFAOYSA-N O=C(O)c1cc(C2CC2)c2nc(N3CCNCC3)c(F)cn2c1=O chembl_34, spark 5.0 6.25 [] [] ['Alkaloids'] gram-negative +FBBSSTLKTVXAHJ-FNNZQJQASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OS(C)(=O)=O)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GOATXEXGZIVJNV-HYZZIRFISA-M COC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.[Na+] chembl_34 6.0 5.0 gram-positive +WDEQXQLFGNVADO-DDTYJIESSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc([N+](=O)[O-])cn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.5 gram-positive +SHHAFMQKCUDCOL-OQGXBDJWSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ncc(C(=O)OCc5ccccc5)c(C(F)(F)F)n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FHUPQASNXHODNO-UHFFFAOYSA-N CCOCCCNc1snc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1Cl chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +RJQAPIMAWCDSJN-UHFFFAOYSA-N CCOCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCN5CCOCC5)c4Cl)cn3C)cn2C)cn1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BVCFYSWADUARSM-UHFFFAOYSA-N CC(N)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O chembl_34, spark 5.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +QGIDVCWTIKGSJW-SDXDJHTJSA-N CCCCCCCC1(C)C/C(=N/O)c2ccc(O)cc2O1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KXJZWPFTTMFBFO-NVZDEKGBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@H]1C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JTADCELUKFGOOC-GJXVORNCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2C2CCCC2)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GKBMQDBLYYSBNP-KWTCMNGYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](N(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VQNSNBRHHSTACE-GYZKCRCCSA-M CC1(C)SC2C(NC(=O)NCCc3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 6.0 gram-positive +KJDGZCGHDXLUNI-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C(C)C)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PSMAQQLKYNDJFO-DDTYJIESSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C#N)cn4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 gram-positive +APECSCCCGQBQSP-DUSVOKLWSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ncc(C(=O)NCc5ccncc5)cn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JQPJVWFRZFPTHV-NXXSPTCGSA-N Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1c[nH]c3ccc(Br)cc13)N2 chembl_34 6.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KVGYHGCCVFNDOI-CDSYUXIESA-M CC(C)[C@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+] chembl_34 6.0 5.5 gram-positive +CWKFEXVBLITVNL-OYXKKGRFSA-N C=CCOc1ccc(C[C@@H]2NC(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]3CCCCN3C(=O)[C@@H](C)OC2=O)cc1 chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YMHNRNRIMLOABS-UHFFFAOYSA-N CCC1(O)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HEUOAPFAZYYMKM-UHFFFAOYSA-N CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BNDYLFXLDDCBDO-WCQYABFASA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 8.0 7.0 [] [] ['Alkaloids'] gram-positive +OAKLYILDYCXUSM-UHFFFAOYSA-N CN1CCN(c2nc3c(C4CC4)cc(C(=O)O)c(=O)n3cc2F)CC1 chembl_34, spark 5.0 6.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YGJLSGLLHWSGJA-JZMRMUIXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H]2[C@H](C)[C@@H](OCN2C(C)C)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NRHVTUODZUNMCK-HSLLBKHCSA-N CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccncc3)CC12 chembl_34 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IQURDYALUUXKIJ-FQNRMIAFSA-N Cc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2)s1 chembl_34 9.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QRZDKGQWFMXNFE-OCFRGLFZSA-N CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/CO)C/N=C(\S)NCCc1ccccc1 chembl_34 6.0 [] [] ['Terpenoids'] gram-negative +DKSGRWSWYOIFGU-FKNKXOTQSA-N CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/C/N=C(\S)NCCc1ccccc1)C/N=C(\S)NCCc1ccccc1 chembl_34 5.0 [] [] ['Terpenoids'] gram-negative +YQCOBSLIYRETMG-LAHZDFTNSA-M CCOC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.[Na+] chembl_34 6.0 4.5 gram-positive +SZTKZBXMHPVBGZ-OFVIFIGMSA-M CCCCOC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.[Na+] chembl_34 6.0 4.0 gram-positive +BZEUWPWDZIIFFQ-ZUOJVVBISA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(=O)N(C)c5ccncc5)cc4F)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +QYAKISADKITISF-QEPWYAQRSA-M CCC(C)[C@@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+] chembl_34 7.0 6.0 gram-positive +BPEKIYRCYQQAET-GLXBQBFSSA-N CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +IQYHBRUTDXPOJT-UHFFFAOYSA-N CS(=O)(=O)OC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +YNOXZFMMWKSQMB-UHFFFAOYSA-N CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IDRVCRRDGRYIKA-UHFFFAOYSA-N O=C(O)c1cc(C2CC2)c2nc(N3CCOCC3)c(F)cn2c1=O chembl_34, spark 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +INFHPGJMRNDJSX-UHFFFAOYSA-N COc1c(N2CCC(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +QXSOXXCVPXJEIJ-UHFFFAOYSA-N CCCCCCCCCC1(C)CC(=O)c2ccc(O)cc2O1 chembl_34 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +KWYPBTFVCXEUKG-MHFDCXQHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCOC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CKEKJQLQVKLLJL-HFHHCIBBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC2=C(C)CCCC2(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QFFNXHNVGBGXOQ-XFYVYHTKSA-N CSc1ccc(/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YUACLCLNBOEKCY-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(O)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WMQOJOHNMNJJJG-CZXUKVBWSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(O)c(O)c4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +USVJQYHCPDFVIZ-LAHZDFTNSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(OCCOC(N)=O)S[C@H]12.[Na+] chembl_34 6.0 5.0 gram-positive +YJJYECDPMIXFOR-LBPRGKRZSA-N COCCc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +DAUDNOHUBCAECI-FWMCJMQLSA-N C[C@H]1C(S[C@H]2CO[C@@H](CN)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LBQBPNUDPMXAOW-QEMBODDQSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4nc(C)ccc4C#N)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.5 gram-positive +KRMYMYWYKLHLTJ-LGGKMPDMSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4cc(OC)nc(OC)n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GRQKWDSNUKWPFP-NXXSPTCGSA-N Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1c[nH]c3ccc(Br)cc13)N2 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HXNSYIDDRSNHFW-DYNPQZIKSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +GNVVASBFANKIRW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CC(O)C3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KQSAZOWSGDIGCL-UHFFFAOYSA-N CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KRMVDUVKZGVFBU-UHFFFAOYSA-N CN(C)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UXCMKYWTPWHUIC-UHFFFAOYSA-N CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GNMRSJNNCBKUHU-UHFFFAOYSA-N NC(=O)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IALSIJULTGKKKO-UHFFFAOYSA-N CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +ZHKKPDRPAGQYLF-UHFFFAOYSA-N Cc1c(N2CCC(N(C)C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +UGILDBVOYCQCCV-BNFZFUHLSA-N C#CC#CC#C/C=C/C=C/C(C)O chembl_34 6.0 5.0 6.0 [] [] [] fungi +SEWOAXVCCNVTBP-ZRWNYJSNSA-N C#CC#CC#CC#C/C=C/C=C/[C@H](C)O chembl_34 7.0 6.0 6.0 [] [] [] gram-positive +WTZTVLYZGRJHGI-CJKJFVQXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](N(C)C(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XGIHUSRDFGNYOU-SCYBNJGFSA-M CC[C@H](O)C1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)C2[C@H]1C.[Na+] chembl_34 6.0 6.0 gram-positive +FZKSZNWKGRAAPA-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCN5CCOCC5)c4Cl)cn3C)cn2C)cc1C(=O)NCCCO chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UAUNUVYILMKWDD-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCNC5CCCCC5)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CTJMNBROBOZHAP-UHFFFAOYSA-N NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OXXAFOWSYXTTSJ-UHFFFAOYSA-N Nc1c(F)c(N2CC(N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +AGMCTXIADALZTG-UHFFFAOYSA-N CC1(N)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2F)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VAWLRSJCKMBZRL-MGPUTAFESA-N Cc1c(N2CC[C@@]3(C[C@@H]3N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.75 6.25 [] [] ['Alkaloids'] gram-positive +BCRVGEKAHQXODB-UHFFFAOYSA-N CCc1c(N2CCC(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GKULGOMASWJMRS-RYUDHWBXSA-N Cc1c(N2C[C@@H]3C[C@H]2CN3)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KHOPYWWNINHNHA-RPVQJOFSSA-N Cc1c(N2C[C@H]3CCC[C@@H](N)[C@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 8.0 6.25 [] [] ['Alkaloids'] gram-positive +NGNJBJKCBBENBL-UHFFFAOYSA-N CCCCCCCC1(C)CC(=O)c2ccc(O)cc2O1 chembl_34 4.0 [] [] [] fungi +WPGFTODEMLBENC-HHBFKODQSA-N CCCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HFVLPNYJCFGYGE-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(CC3CC3)c12 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +HIROZWHTNCQKKK-UHFFFAOYSA-M CCCC[N+](CCCC)(CCCC)CCCC.CN1CC(NC(=O)Cc2ccccc2)C(=O)N1S(=O)(=O)[O-] chembl_34 4.0 gram-positive +VDFDUOXSAPLVNO-AGRHKRQWSA-N Fc1ccc2c([C@H]3Nc4ccc(Cl)cc4[C@H]4OCC[C@@H]34)c[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FVZWZXFKXWYKQG-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCN)c4Cl)cn3C)cn2C)cn1C chembl_34 6.0 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +LRULBOHKIWZTJD-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCN5CCOCC5)c4Cl)cn3C)cn2C)cc1C(=O)NCCc1ccncc1 chembl_34 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +FIYCXADAGFKEEE-UHFFFAOYSA-N CC1(n2cccc2)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +RKXHXIMPYUJEBJ-UHFFFAOYSA-N CNC1CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LKSUZHORLKBMJC-VKAVYKQESA-N CC(C)=CCCC1(C)C/C(=N/O)c2ccc(O)cc2O1 chembl_34 4.0 [] ['Meroterpenoids'] ['Terpenoids'] fungi +ATIDEUREAKKFDY-JCZALCDHSA-N CCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 6.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IMLSQTMPZJMJAA-HZJYUEDMSA-N C=CCCCCCCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LLZMUURKCCLBDT-GZHSBNSRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](N(C)C2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RPZMKVAJAUURNT-VBAWXRRRSA-N N=C(S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AOIVKTGGOMYXTD-DVCLVFMGSA-M CCCOC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.[Na+] chembl_34 6.0 5.0 gram-positive +PNWPMBZVPCMJEM-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CCCC3)c12 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +DAUDNOHUBCAECI-ZEZQGYJVSA-N C[C@H]1C(S[C@@H]2CO[C@H](CN)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YZTFQXPOIBUUIA-CSBWYPKHSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(CO)[nH]n4)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +MSIYFCIPIPNABH-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCc5ccncc5)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DZMQRLIPKFHOLL-XURWBZKWSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +GHJLETBXDXUUCO-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(N4CCCC4)C3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OYKTWSPNNDEMOP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(N)C3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +JMWWRQAAIBOINE-UHFFFAOYSA-N CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JNPQEJJSFKIYAD-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2Cl)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RFIQBMDZRWXNQL-GWCFXTLKSA-N CC(=O)N[C@H]1C[C@H](C)N(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1 chembl_34, spark 6.0 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CNHUNPQEMUPFEV-BJOHPYRUSA-N Cc1c(N2C[C@@H](N)[C@@H](C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.5 7.25 [] [] ['Alkaloids'] gram-positive +JJKOQKOYPJVYBX-CABZTGNLSA-N Cc1c(N2C[C@@H](N)C[C@@H]2C)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WJPGDZAPXIQBQZ-UHFFFAOYSA-N CN1CCN(c2nc3c(-c4ccc(F)cc4)cc(C(=O)O)c(=O)n3cc2F)CC1 chembl_34, spark 5.0 5.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PCFZDIGGTZONAZ-PPJNLGJVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCC2CC=CCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MKWZVPYAIKDALZ-JYJNAYRXSA-N CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1cccc(F)c1)C(=O)O chembl_34 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +IJDKWHYGLFUYMO-NOIZXCMOSA-M CC1(C)SC2C(NC(=O)NCc3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 6.5 gram-positive +QBQXHQYYERGSAS-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCN5CCOCC5)c4Cl)cn3C)cn2C)cc1C(=O)NCC1CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OXGLNYQVKLFOCI-UHFFFAOYSA-N CNC1(C)CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)C1 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OONBFUUKWHOVMZ-HUUCEWRRSA-N CO[C@@H]1CN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C[C@H]1N chembl_34, spark 6.0 6.25 [] [] ['Alkaloids'] gram-negative +SVKCADFSORRFAD-UHFFFAOYSA-N Cc1c(N2CCC(C)(N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PFOJPSBVUTXSNR-UHFFFAOYSA-N Cc1c(N(C)CCN)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 5.75 5.75 [] [] ['Alkaloids'] gram-positive +OVIVKKVDZVYULZ-QHBSSUIFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCC2CCCCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UYABEYKIBKUYRI-CZXUKVBWSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(F)c(F)c4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KFBSGKGCCTYHEQ-XVKPBYJWSA-N C[C@H](NC(=O)[C@@H](N)Cc1cccc(F)c1)C(=O)O chembl_34 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GPHRZJWQLURTLU-OBQXEMDTSA-M CC1(C)SC2C(NC(=O)N/C=C/c3ccc(Cl)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 5.0 gram-positive +ODRAGBBBEKCGIS-KUINTPDISA-N CC(=O)N(O)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1 chembl_34 7.0 6.0 gram-positive +DTNWDBNVPLMUMV-FWMCJMQLSA-N C[C@H]1C(S[C@@H]2COC[C@H]2CN)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DTNWDBNVPLMUMV-ZEZQGYJVSA-N C[C@H]1C(S[C@H]2COC[C@@H]2CN)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)C12 chembl_34, spark 5.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MKGCSBVCJYAVDI-ZUOJVVBISA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(=O)OCc5ccccc5)c(C(F)(F)F)c4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HGYQSGCPOFGUQK-CBBNIXPBSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4nc5ccccc5[nH]4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PBVXKNZOGLPIIU-CSBWYPKHSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(C)[nH]n4)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +OPDMMXBECKREDC-UHFFFAOYSA-N CN(C)CCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCN)c4Cl)cn3C)cn2C)cn1C chembl_34 7.0 7.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +WRIUTPDMSISMSW-XAFNQMOBSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WDVARCXIMHNTPQ-UHFFFAOYSA-N CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +QQFPUSYNHBBAQZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)cc21 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XPVFEFPKUFRYPJ-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3c2F)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +BNDYLFXLDDCBDO-DGCLKSJQSA-N Cc1c(N2CC[C@@H]([C@@H](C)N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 8.0 7.75 [] [] ['Alkaloids'] gram-positive +KXJZWPFTTMFBFO-LXJRGDEASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@@H](N)[C@H](C)[C@@H](O)[C@H]1C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YWNFSSLUXRHEJU-JCZALCDHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NCCC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JBHFUIVIDNOGFJ-YHJVDBJQSA-N COc1cccc2c1N[C@H](c1c[nH]c3ccc(Br)cc13)[C@@H]1CCO[C@H]21 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CZKWJYBHLZFPAO-UHFFFAOYSA-N CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QFSZSXXJBBLUFT-UHFFFAOYSA-N CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZEYDZCQGVDRVIP-UHFFFAOYSA-N NC1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1 chembl_34, spark 6.25 6.25 [] [] ['Alkaloids'] gram-positive +ZNYYQZSGLBWMDX-UHFFFAOYSA-N NC1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2Cl)C1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IBHRUFHOZGMTJR-UHFFFAOYSA-N CCCCCC1(C)CC(O)c2ccc(OC)cc2O1 chembl_34 4.0 ['Merohemiterpenoids'] ['Meroterpenoids'] ['Polyketides'] fungi +AIBSARWNTSMKSO-GVIYDPRZSA-N CCCCCCCCCCN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SAKUSHQKFLYAAS-OXIMMHPFSA-N CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3n(C)cc[n+]3C)[C@H](C)C12 chembl_34 8.0 8.0 gram-positive +NUDUNMAIXSGYQG-WSNSHRSESA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc([N+](=O)[O-])c(N)n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.5 gram-negative +MSBZEIJDAKWUEE-RQUSPXKASA-N Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1c[nH]c3ccc(Cl)cc13)N2 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LRXPVHXBVVJXRU-ZUSMLRIVSA-N Clc1ccc2c(c1)[C@H]1NCC[C@H]1[C@H](c1c[nH]c3ccc(Cl)cc13)N2 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZCLAGFSJQCJULW-JYWXMBNESA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(C(N)=O)nn4C)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +ZEJGASNRVDPGEN-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCc5ccccn5)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +RYQDQWDWAGRQQH-UHFFFAOYSA-N CC1(O)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JMQDTCPSWUTNDG-UHFFFAOYSA-N CC1(O)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KCXCROGVXIKNKX-UHFFFAOYSA-N CN(C)C1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IDYBTMCFVYROGI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(C)(N)C3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +IHEGRMWMHRVFTC-UHFFFAOYSA-N Cc1c(NCCN)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KHOPYWWNINHNHA-SKDZVZGDSA-N Cc1c(N2C[C@H]3CCC[C@H](N)[C@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 8.0 6.75 [] [] ['Alkaloids'] gram-positive +QYBHRDHXPFVHKB-RYBUJHDOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@H]1C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BCVUOMFGUSYWFF-QNHIWIQSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)[C@H](NC(C)CCCN(CC)CC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XHUWFRYGSSYPDI-NYODUTSUSA-N CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3cc[n+](C)cc3)[C@H](C)C12 chembl_34 8.0 8.0 gram-positive +XKWNPNFUTVNKOX-LKYAVPRHSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(OC(C)=O)c(OC(C)=O)c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KCSJSWKNOVPZAO-AUTRQRHGSA-N C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +QWAAUIXFUGOEEM-NXNVNCDKSA-M CC1(C)SC2C(NC(=O)NCCc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 6.5 4.0 gram-positive +SUWYPNNPLSRNPS-UNTSEYQFSA-N CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C/CO)CO chembl_34 5.0 ['Acyclic monoterpenoids', 'Farnesane sesquiterpenoids'] ['Sesquiterpenoids', 'Monoterpenoids'] ['Terpenoids'] gram-negative +JOVATSDVQSERQI-NSHDSACASA-N C=Cc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +VAFKBOOENPCZQS-VWPBGQCNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc([N+](=O)[O-])cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.5 gram-positive +MSBZEIJDAKWUEE-NXXSPTCGSA-N Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1c[nH]c3ccc(Cl)cc13)N2 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZOWFUSGGRDWADL-OYYNGEPBSA-N Fc1cccc2c1N[C@H](c1c[nH]c3ccc(Br)cc13)[C@@H]1CCO[C@H]21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +COHFILITYWDVKQ-RXYZOABWSA-N OCC#Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1c[nH]c3ccc(Br)cc13)N2 chembl_34 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +CRYKNPHXUPZISM-FDTSAXHYSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc[nH]n4)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +WEJISHUFNBBJIK-OXQOHEQNSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(-c4cc(N)[nH]n4)c3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 7.0 gram-negative +UWOMVFBOGNCHGQ-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCCN)c4Cl)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +DFXVJXNZRCHSBU-XUVKQWFTSA-N CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SXURZQWTCBETLR-UHFFFAOYSA-N NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SEWOAXVCCNVTBP-AQASXUMVSA-N C#CC#CC#CC#C/C=C/C=C/C(C)O chembl_34 7.0 6.0 6.0 [] [] [] gram-positive +SEWOAXVCCNVTBP-PBKZMAJUSA-N C#CC#CC#CC#C/C=C/C=C/[C@@H](C)O chembl_34 7.0 6.0 7.0 [] [] [] fungi +MBJHFJHGARBKNS-HJUWHYLMSA-N CCC(CC)CN[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@H]1C chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PVJOLPGQIAXRLM-SXNZJRFASA-N NCC[C@@H](O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1C1OC(CO)C(O)C(N)C1O chembl_34 6.0 6.0 7.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] acid-fast +CDZABPOMDFJQOO-SXNZJRFASA-N NCC1CCC(N)C(OC2C(N)CC(NC(=O)[C@H](O)CCN=C(N)N)C(C3OC(CO)C(O)C(N)C3O)C2O)O1 chembl_34 6.0 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NAILEANPBFKGND-UHFFFAOYSA-N NCCCC(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1C1OC(CO)C(O)C(N)C1O chembl_34 5.5 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +MHZXKILXCAFFDQ-UHFFFAOYSA-N NCC1CCC(N)C(OC2C(N)CC(N)C(C3OC(CO)C(O)C(N)C3O)C2O)O1 chembl_34 6.0 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OWMQCKYHAPXHMI-UHFFFAOYSA-N NCC1CCC(N)C(OC2C(N)CC(N=C(N)N)C(C3OC(CO)C(O)C(N)C3O)C2O)O1 chembl_34 6.0 4.5 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KBCDQKBTUFLHDC-UHFFFAOYSA-N COCCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 6.0 acid-fast +HIWNRQBULBETFD-UHFFFAOYSA-N C=CCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 5.0 acid-fast +BQGTYHUWGRTFCN-UHFFFAOYSA-N COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] chembl_34 6.0 acid-fast +KRZHFPJGQQMGEV-UHFFFAOYSA-N COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccc(C)cc2[n+]1[O-] chembl_34 6.0 acid-fast +DGYJBOLRACTYPD-UHFFFAOYSA-N COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] chembl_34 6.0 acid-fast +PEMVWMRDZIBBOT-UHFFFAOYSA-N COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 7.0 acid-fast +BXTQMTBEOIXJOJ-UHFFFAOYSA-N COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 7.0 acid-fast +JRCTUXAINUBHBI-UHFFFAOYSA-N COC(=O)c1c(Cc2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 5.0 acid-fast +XTYCQNLUNFQSOO-UHFFFAOYSA-N COC(=O)c1c(C)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] chembl_34 6.0 acid-fast +LIZSZYHQMOPYBG-UHFFFAOYSA-N COC(=O)c1c(C)[n+]([O-])c2ccc(C)cc2[n+]1[O-] chembl_34 6.0 acid-fast +SGKUBRJRWVVLBM-UHFFFAOYSA-N COC(=O)c1c(C)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] chembl_34 6.0 acid-fast +SSXXUNNLZOOPGP-UHFFFAOYSA-N COC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +PHDMFBDFVVUYQS-UHFFFAOYSA-N COC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 7.0 acid-fast +SAMLHICTVFTRLQ-UHFFFAOYSA-N COC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +CMIWPVNBAPKQGS-UHFFFAOYSA-N CCc1c(C(=O)OC)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] chembl_34 6.0 acid-fast +LRBYLXVECCEFOE-UHFFFAOYSA-N CCc1c(C(=O)OC)[n+]([O-])c2cc(C)ccc2[n+]1[O-] chembl_34 6.0 acid-fast +FVUGRFYWCQXEQG-UHFFFAOYSA-N CCc1c(C(=O)OC)[n+]([O-])c2cc(OC)ccc2[n+]1[O-] chembl_34 5.0 acid-fast +QCXVXUCQOPTJTP-UHFFFAOYSA-N CCc1c(C(=O)OC)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +LNNNNZVEWVNAED-UHFFFAOYSA-N CCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] chembl_34 7.0 acid-fast +KNIKOAAOCFXXER-UHFFFAOYSA-N CCc1c(C(=O)OC)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +DSNVFEQWITVMTF-UHFFFAOYSA-N CCOC(=O)COC(=O)c1c(CC)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 6.0 acid-fast +KOSQFBSNPBIQDX-UHFFFAOYSA-N CCOC(=O)COC(=O)c1c(CC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 7.0 acid-fast +VNAFAEBYLSLJPI-INIZCTEOSA-N CCc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YITQMENCYIRIGK-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.5 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SEHNNLNZBWRWKZ-AWEZNQCLSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KQDNKVSRWSOHEA-HNNXBMFYSA-N Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UUBUXQVAONBTKJ-OAHLLOKOSA-N Cc1cnnn1C[C@H]1CN(c2ccc(C3=CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IAAMYGAUILRLIF-INIZCTEOSA-N CC(C)c1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XQRSOOQVSKTYLD-ZDUSSCGKSA-N O=C1O[C@@H](Cn2cc(F)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 chembl_34 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SJAIABNAHLTLCF-CYBMUJFWSA-N O=C1O[C@@H](Cn2nncc2F)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 chembl_34 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LSZQPDDKHSKJGH-ZDUSSCGKSA-N O=C1O[C@@H](Cn2cc(Cl)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 chembl_34 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZTSWRXQBSKLNX-ZDUSSCGKSA-N O=C1O[C@@H](Cn2cc(Br)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XCZKJPSTHDFBDB-HNNXBMFYSA-N O=C1O[C@@H](Cn2cc(CO)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HNNPINAAJQXWMJ-IBGZPJMESA-N C[Si](C)(C)C#Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RQQMOAPALWFNRK-INIZCTEOSA-N C#Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 6.0 [] [] [] gram-positive +BDTOYWUKEAONKD-MHZLTWQESA-N O=C1O[C@@H](Cn2cc(COP(=O)(Oc3ccccc3)Oc3ccccc3)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +FBZHAAWDXYQQRN-INIZCTEOSA-N N#CCc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +WJTONTFOBAVGMH-HNNXBMFYSA-N O=Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.5 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HRRSWTSRJWIZJK-HNNXBMFYSA-N O=C1O[C@@H](Cn2cc(C=C(Br)Br)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YNCCNWDABLDLNF-GIZXNFQBSA-N O=C1O[C@@H](Cn2cc(/C=C/Br)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +WMJNBEIEVDGJDE-VIFPVBQESA-N C[C@H]1Cc2ccccc2-c2cc(=O)c(C(=O)O)cn21 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +PQOAVIKLTDVTQH-UHFFFAOYSA-N CC1Cc2cc(N3CCNCC3)c(F)cc2-c2cc(=O)c(C(=O)O)cn21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GXVZHVVFOZZHPA-UHFFFAOYSA-N CC1Cc2cc(N(C)N(C)C)c(F)cc2-c2cc(=O)c(C(=O)O)cn21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WMJNBEIEVDGJDE-SECBINFHSA-N C[C@@H]1Cc2ccccc2-c2cc(=O)c(C(=O)O)cn21 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +YMZMFFRGSWCLPY-UHFFFAOYSA-N CC1CC(C)CN(c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)C1 chembl_34 5.5 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RYMAXBJFTSZAJG-UHFFFAOYSA-N O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1 chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CBMHIMZUNFBWLA-UHFFFAOYSA-N O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Oc2ccccc2)c1 chembl_34 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JXJPKHLRUJGAMY-UHFFFAOYSA-N CS(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1 chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KVKLHVQKVMGVIS-UHFFFAOYSA-N CC(C)c1cccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)c1 chembl_34 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YCNJYPVQZBJJOO-UHFFFAOYSA-N Cc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1F chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PJMHVNCUNQUKSM-UHFFFAOYSA-N Cc1cc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)ccc1Cl chembl_34 5.5 6.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AVVARKGMXIXRLG-UHFFFAOYSA-N O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)cc2F)c(Oc2ccccc2)c1 chembl_34 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WEBZVDAMOOBHRC-YQXJMBKYSA-N CCC(C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +WEBZVDAMOOBHRC-XANYQRGZSA-N CC[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +MHLZRMGCJLXFMT-XJVFCTFRSA-N CCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +SQLIUHBTKKNQRJ-MXPVJWJGSA-N CC(NC(=O)/C=C/c1ccccc1)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OHASQQQRAOETKM-HHAHBGFZSA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)C(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AXCXXFOFMXCWQY-VQAFEVNGSA-N C=CCC1NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CNC(=O)/C(C)=C\C)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VBSBEUVQWZPFBV-VAPJQIQPSA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)C(CCC(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LOGLLSNUNOWDEH-FLZLQROVSA-N CC(=O)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CGKHOEBVBYMSLW-HJHLFSRVSA-N CCCCCCCCC(=O)NC(C)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AONSQGKBDPYSMH-UFULYOOOSA-N CCCCCCC(CCCC)C(=O)NC(C)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 3.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DHYANAUESCJRSS-RNDRNOKWSA-N CC(NCc1ccccc1)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DSJKHHZFSCAADJ-OMHDCECISA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)C(C(=O)OC)NC(O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C#N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 gram-negative +SBSDCYBGVQKASL-FAZCLPMASA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)C(C(=O)OC)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)CN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CGMGGFTUXFUAGI-LTXFRBGYSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\C#N)n3nc4ccccc4n3)cc2)C(=O)O1 chembl_34 5.0 gram-positive +ZTALWUPTNQJRJO-LTXFRBGYSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\C#N)n3nnc4ccccc43)cc2)C(=O)O1 chembl_34 4.5 gram-positive +GBKRKQWEZIMFKT-BDBSJLECSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\C#N)n3nc4ccccc4n3)c(F)c2)C(=O)O1 chembl_34 4.5 gram-positive +LRECCDZDEKVCQN-LTXFRBGYSA-N C/C(S)=N/C[C@H]1CN(c2ccc(/C=C(\C#N)n3nc4ccccc4n3)cc2)C(=O)O1 chembl_34 5.5 gram-positive +TWNNXVAZBXEDAM-MHEYBBSBSA-N CC(NCc1ccccc1)C(=O)NC[C@@H]1NC(=O)CNC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CLIBNFYNGLOUMY-ORGILSAJSA-N CC(NCc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TYJKJQLKDPSIMY-ZFPPPRQFSA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)[C@@H](C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HTLNBXAMINEUIU-AWJYEDMJSA-N CC(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ANUIXORIFFZRBF-FHCPCMGBSA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)CNC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NQWYJRBREAEFEC-RNDRNOKWSA-N CC(NCC1CCCCC1)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DQMRJUAVWZYUSS-CLCGTILSSA-N CC(NCc1cc(F)c(F)c(F)c1)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BMUHFOXEMUMTLE-DAACEWFISA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)C(C(=O)OC)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BIHONUORLKVUGB-OQHPSQLFSA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)C(C(=O)OCC)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LPASVORSYMMGJC-GSYQEZJGSA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)C(C(=O)NCc2ccccc2)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GMZKYLXHNWWCLN-AHXGEJFSSA-N CC(N)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LHSWFPZOAKMXGR-WGTBWMIVSA-N CC(O)C(=O)NC[C@@H]1NC(=O)C(C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VIDVWHXJGWMDRI-XWBJEFLKSA-N C/C=C(/C)C(=O)NC[C@@H]1NC(=O)C(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)C(C(O)C(O)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LZOSCGAASIXVKN-UHFFFAOYSA-N Cc1ccnc2c1C(=O)c1cccc(O)c1C2=O chembl_34 5.0 4.5 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YEWBLNITKBJITP-UHFFFAOYSA-N Cc1ccnc2c1C(=O)c1c(O)ccc(O)c1C2=O chembl_34 5.0 4.5 5.0 [] [] ['Polyketides'] fungi +VZDDQLYACFXSQP-ZGUZNAKRSA-N CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)[C@H](O)C3N)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IZFPYKNEKKDYPG-UHFFFAOYSA-N Cc1cnc2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 5.0 4.5 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +XUGWGWQKEJIKLE-ZZXVXRJPSA-N CCCCOc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)O)NC3=O)OC(C(=O)O)C(O)[C@@H]2O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JKVFRYZTDOOYIE-NMGPVDFWSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-n3cccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MRJLYZCWRYZUDC-LTBLYCTGSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-n3cnnc3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TYIAPWVDPZNXLH-OCLRFPCWSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccccc2)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FOCJEKLYQCQOHB-BNHQTFIRSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cccnc2)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PNUGROAMGDJUSX-KREPFHNWSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cn(-c3ncccn3)cn2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MOZNSNFMPKWEDE-KJNRYQGDSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cn(-c3cnccn3)cn2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SJUSFRJAGRQINT-MFQBOILXSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCCOCc2ccc(-c3ncccn3)cc2)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FOAWIPNGCGFAAG-ZNHPZTOSSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc3ncccc3c2)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HWZKXOHLJVYBHQ-VZNJILHOSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3cccnn3)cc2)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YJRKOPRCBZTBBT-MLJKCBAFSA-N CCCCCCCOc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)O)NC3=O)OC(C(=O)O)C(O)[C@@H]2O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZLLVUAAESHIVAZ-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2cnccc21 chembl_34 5.5 7.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +FGDBFSBWSLEHLQ-UHFFFAOYSA-N COc1cccc2c1C(=O)c1ccncc1C2=O chembl_34 5.0 4.5 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +WGUXNWNLFWWEJX-NTSKTLHXSA-N CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)CC3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZDANSMFWZZZLGR-MGGKVSJFSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)o2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OXVAFRFXFBVGSS-CIOCWLDPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc3ncccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AQUJNYGUTJMXPN-PGOSTRTJSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ccccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OZYRFJLTTZGPOB-ZVBYLQDCSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YGNXLFRYNTXWCD-UHFFFAOYSA-N COc1cccc2c1C(=O)c1cnccc1C2=O chembl_34 5.5 4.5 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WPIOFLULDNMSAJ-ZZXVXRJPSA-N CCCCc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)O)NC3=O)OC(C(=O)O)C(O)[C@@H]2O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LTVBTVOAUQJJEV-UHFFFAOYSA-N Cc1ccnc2c1C(=O)c1ccccc1-2 chembl_34 4.0 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +FMNABZVYEAISDB-ZZXVXRJPSA-N CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)[C@H](O)C3NCc3ccc5ccccc5c3)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NKSCPRHVPZUDNK-UHFFFAOYSA-N O=C1c2cnccc2C(=O)c2c(O)cccc21 chembl_34 6.0 5.5 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +NBKCBKXJGRQQJX-SEPCNDKKSA-N CCCCCCC(CCCC)CNC1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)C2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)OC(C(=O)O)C(O)[C@@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TVVNQBPSSMFCSK-MRTJGBIBSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ccncn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PHCVTKSWDHBYFO-NBTHLOOLSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3cccnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SBJXLGFLNRMQJO-MRTJGBIBSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3cnccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QSTRPPVIOWGYKL-AQTYWOSQSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cncc(-c3ccccn3)c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YDCSRSRWPHXQLV-UHFFFAOYSA-N Cc1ccnc2c1-c1ccccc1C2=O chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WTPYJUMKMMHBPM-UHFFFAOYSA-N O=C1c2ccncc2C(=O)c2c(O)cccc21 chembl_34 6.0 5.5 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +NVFPQXJNYQVOQJ-UHFFFAOYSA-N O=C1c2cnccc2C(=O)c2sccc21 chembl_34 5.5 4.0 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +NJTRPGTZWWYYID-MDAAIGNVSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(N)=O)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LVEGPEBVHDWCQQ-IWBSLHARSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCc2ccc(-c3ccncn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WPEHVXQNRNHRCB-DLKVBIIPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCCOCc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JMPXNRNXGWGKCH-NUSKSFHSSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCc2cn(-c3ncccn3)cn2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WAPGIATUIFDHOE-VPAFSYEVSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(N)=O)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NTPMIZWPDWVKRX-VBUXMWSZSA-N CN(Cc1ccc(-c2ccccc2)cc1)[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)[C@H](O)C3N)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CIRNRYHSYJTCQZ-XLLLLYGUSA-N CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)NCCCN(C)C)C(O)[C@H](O)C3N)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DVXWWTQSCMWHFK-UHFFFAOYSA-N N=C1C(Cl)=C(O)OC1O chembl_34, spark 5.0 4.0 [] [] ['Polyketides'] gram-positive +WMLLJSBRSSYYPT-PQUJRENYSA-N C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1 chembl_34, spark 5.0 5.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +OHDXGZAYYBMHCY-QSUIEZAASA-N C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C)C(C)C)c1ccccc1 chembl_34 5.0 4.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +XKFPSIWRFGRJPX-PNBAVPDSSA-N CN(Cc1ccc2ccccc2c1)[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)[C@H](O)C3NCc3ccc5ccccc5c3)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MQNIKKVCXFMNPJ-BTYFFFMESA-N CN(C)CCCNC(=O)C1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)C2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](N(C)Cc3c[nH]c5ccccc35)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)C(NCc2c[nH]c3ccccc23)[C@@H](O)C1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HGCHQBOWSPMVLO-CGSBJUHJSA-N CCCCCCCCOc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]2O)cc1 chembl_34 6.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +USZFAHRXJNBQTA-NCFAZFSNSA-N CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1c[nH]cn1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +PDALHZJPFVYIGN-IJONWRKYSA-N CN(Cc1c[nH]c2ccccc12)[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)[C@H](O)C3NCc3c[nH]c5ccccc35)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QNBHWIJSMJZZSP-QGTJQXJDSA-N CCCCC(CNC1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)C2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]1O)C1CCCCC1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PHAPYXOZIDWROT-FAYPKWTBSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FWJMTGDHIQIJFY-FDQYVWICSA-N CCCCn1cc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](N(C)Cc4cn(CCCC)c6ccccc46)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)O)NC3=O)OC(C(=O)O)C(O)[C@@H]2O)c2ccccc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GPSKECKEEBPGFP-ZVSCUMDXSA-N CCCCc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](N(C)Cc4ccc(CCCC)cc4)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]2O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QEVRRDXFKSCVHY-PAYHJQODSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PIVHKAMNLOOBNH-AWTRZUTKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BHYLNYAPSTWWTP-ZJHGOVHKSA-N CN(Cc1ccc2ccccc2c1)[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)[C@H](O)C3N)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KJIVNTQOPZJVNO-IUPIAZEHSA-N CCCCCCCCCCc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]2O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QEUMPRAGYGFSOB-XVNBXDOJSA-N C/N=C1\C(Cl)=C(O)OC1O chembl_34, spark 5.0 4.5 [] [] ['Polyketides'] gram-positive +IQJNKNDOSSAOQF-GGZPJCOFSA-N CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1ccccc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C chembl_34 4.0 5.0 [] [] ['Amino acids and Peptides'] gram-negative +RPLVWKCKJDGYEW-ILDLSZFKSA-N COc1cccc(/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]2C(=O)NC(=O)[C@H]2C)C(C)C)c2ccccc2)c1 chembl_34 5.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +BDVHDCUDIXWXJQ-HYVZCLCSSA-N CCCCn1cc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](N(C)Cc4cn(CCCC)c6ccccc46)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]2O)c2ccccc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FOYACKUGNSOGAA-CEPCSKJLSA-N CCCCCCCCCCc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)O)NC3=O)OC(C(=O)O)C(O)[C@@H]2O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JXXMIVWHYIXHIE-LHQYLQDJSA-N CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C chembl_34 5.0 5.5 [] [] ['Amino acids and Peptides'] gram-negative +FHMNNBKQIGPMGS-POFJFJBZSA-N CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C chembl_34 5.5 ['Ansa peptide alkaloids'] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +GSPNFGGMONQSMI-WDROTAGPSA-N CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/c1cccc(F)n1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C chembl_34 5.0 5.5 [] [] ['Amino acids and Peptides'] gram-negative +JGYDSDZSOFBPFL-BVQQPGCQSA-N C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(C)C(=O)[C@H]1C)C(C)C)c1ccccc1 chembl_34 5.0 5.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +BPENCHQHQKEZAC-IFXQVNGMSA-N CCCCCCOc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]2O)cc1OCC chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NPHLKMOVUJQRAA-ZVSCUMDXSA-N CCCCOc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](N(C)Cc4ccc(OCCCC)cc4)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]2O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HVIZNUKUUHFMHN-ZJHGOVHKSA-N CCCCc1ccc(CN(C)[C@H]2C(=O)N[C@@H]3Cc4ccc(cc4)Oc4cc5cc(c4O[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4N)Oc4ccc(cc4Cl)[C@@H](O)C4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(cc(O)c3Cl)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc2[C@@H](C(=O)O)NC4=O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VVQYIJFGTLLXSF-PNBAVPDSSA-N CCCCc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](N(C)Cc4ccc(CCCC)cc4)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)O)NC3=O)OC(C(=O)O)C(O)[C@@H]2O)cc1 chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OGGSVKAPTOILHB-ODUVWIMQSA-N CCCCC(CC)Oc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]2O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MERFJBDAYULJIQ-YFXLDHLYSA-N C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(CCOC)C(=O)[C@H]1C)C(C)C)c1ccccc1 chembl_34 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AFQSQNKSMRLWCW-CTCNUMNUSA-N C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(OCC)C(=O)[C@H]1C)C(C)C)c1ccccc1 chembl_34 4.5 4.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +JINRGLOMDGCJTD-IATFTEDCSA-N CCCCCCOc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@@H]2O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WXHVQSSNKVSNJT-DCLHJPBPSA-N CN(Cc1cn(-c2ccccc2)c2ccccc12)[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)[C@H](O)C3NCc3cn(-c5ccccc5)c5ccccc35)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QJWDFPZXEZRZEW-WFEFUBDKSA-N CN(C)CCCNC(=O)C1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)C2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](N(C)Cc3cn(-c5ccccc5)c5ccccc35)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)C(NCc2cn(-c3ccccc3)c3ccccc23)[C@@H](O)C1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QGEMGKCNXIURDJ-AGBYSNHNSA-N CN(C)CCCNC(=O)C1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)C2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](N(C)Cc3ccc(-c5ccccc5)cc3)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)C(NCc2ccc(-c3ccccc3)cc2)[C@@H](O)C1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DLHXQTKFQDHVKL-TVSRJNJOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NSEZEDXJCARMQO-BVQQPGCQSA-N C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(NC)C(=O)[C@H]1C)C(C)C)c1ccccc1 chembl_34 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +BQOAAPVSVBFKFK-ORRPCADJSA-N C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@H](C(=O)[C@@H]1C(=O)N(N(C)C)C(=O)[C@H]1C)C(C)C)c1ccccc1 chembl_34 5.0 5.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +SFEHZMOEEPREDT-ZJHGOVHKSA-N CCCCOc1ccc(CN(C)[C@H]2C(=O)N[C@@H]3Cc4ccc(cc4)Oc4cc5cc(c4O[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4N)Oc4ccc(cc4Cl)[C@@H](O)C4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(cc(O)c3Cl)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc2[C@@H](C(=O)O)NC4=O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DREDOQIGEKIKFB-QFYQKOAESA-N CN(Cc1ccc(-c2ccccc2)cc1)[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)[C@H](O)C3NCc3ccc(-c5ccccc5)cc3)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MOOMVUIKFBWQKO-PNBAVPDSSA-N CCCCOc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](N(C)Cc4ccc(OCCCC)cc4)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)O)NC3=O)OC(C(=O)O)C(O)[C@@H]2O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HQTQSKUNRWHJGD-DUQURRDHSA-N CCCCCCCCOc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(cc6)O4)NC(=O)[C@H](NC)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc(O)cc4[C@@H](C(=O)O)NC3=O)OC(C(=O)O)C(O)[C@@H]2O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DYQPIFQKTDBYBW-UGZSXCBJSA-N CN(C)CCCNC(=O)C1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)C2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](N(C)Cc3ccc(C(=O)Oc5ccccc5)cc3)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)C(NCc2ccc(C(=O)Oc3ccccc3)cc2)[C@@H](O)C1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MONQGXJWJJUFKU-HIAKNYLLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MQNRCGCFVSJWEB-ZVSCUMDXSA-N CN(C)CCCNC(=O)C1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)C2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@H](N(C)Cc3ccc5ccccc5c3)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)C(NCc2ccc3ccccc3c2)[C@@H](O)C1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WUNBMLFBBONWJC-CZPWLJPFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OWXZMACTGYCLQX-DBFNORIRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OYWIUPPVQLOTKU-ZIRGRUJLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GFHBBMGDRAWWOT-OQOZSUKLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccn4)nn3)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LTASDUDEPCCMHP-UKTHLTGXSA-N OC1=C(Cl)/C(=N\Cc2ccccc2)C(O)O1 chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WFNCUHAATKDNKC-MMTXJZBKSA-N CN(Cc1ccc(C(=O)Oc2ccccc2)cc1)[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3OC(C(=O)O)C(O)[C@H](O)C3NCc3ccc(C(=O)Oc5ccccc5)cc3)Oc3ccc(cc3Cl)[C@@H](O)C3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YJWTUFYVZFOAJE-MTDXEUNCSA-N O=C(CN(/N=C/c1ccccc1Cl)C(=O)c1ccncc1)N1CCN(c2ccccc2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BCHZNYWYOYHKHX-OKCVXOCRSA-N O=C(CN(/N=C/c1ccccc1Cl)C(=O)c1ccncc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RLHVTHFMZRZMPK-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(O)cc3O)NN2C(C)=O)c(O)c1 chembl_34 5.0 [] [] [] gram-negative +JNRDKJOFWZOOBU-UHFFFAOYSA-N COC(=O)CSCCCCCCCCOC1=C(C)C(=O)SC1C chembl_34 5.0 [] [] [] acid-fast +PYADVGZCOCWFKI-OKCVXOCRSA-N O=C(CN(/N=C/c1cccc(Cl)c1)C(=O)c1ccncc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +OPVMUXCJGKXJBK-UHFFFAOYSA-N CON1NC(c2ccccc2O)CC1c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SQXCVBOCYZFHQX-UHFFFAOYSA-N CC(=O)N1NC(c2ccccc2)CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XGJAVTCLHBKTNX-UHFFFAOYSA-N CC(=O)N1NC(c2ccccc2O)CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VRWFAJSOLIRHDX-UHFFFAOYSA-N COc1ccc(C2CC(c3ccccc3O)NN2C(C)=O)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +AJGGBBSWRWXCHA-UHFFFAOYSA-N CC(=O)N1NC(c2ccc(O)cc2)CC1c1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IORFDZKEIHHSAM-UHFFFAOYSA-N CC(=O)N1NC(c2ccc(O)cc2)CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GJLBMGFVFZXQTH-UHFFFAOYSA-N COc1ccccc1C1CC(c2ccc(O)cc2)NN1C(C)=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VXZONNFKCWGVRK-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(O)cc3)NN2C(C)=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LDIHTVZGYRFMGG-UHFFFAOYSA-N CC(=O)N1NC(c2c(O)cccc2O)CC1c1ccc(C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +CJLFZVLYTVTOKP-UHFFFAOYSA-N CC(=O)N1NC(c2ccc(O)cc2O)CC1c1ccc(C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PHFSNTOOVDYWOA-UHFFFAOYSA-N CC(=O)N1NC(c2ccc(O)cc2O)CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PLCPLNHCNIZCSJ-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(O)cc3O)NN2C(C)=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GGUBBHXGJBUOKD-MMCWGZQDSA-N O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JEGZAKRPYHLGEW-OKCVXOCRSA-N O=C(CN(/N=C/c1ccc(Cl)cc1)C(=O)c1ccncc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MXNOIXPBNRNDMH-OKCVXOCRSA-N O=C(CN(/N=C/c1ccc(Cl)cc1Cl)C(=O)c1ccncc1)N1CCN(c2ccc(F)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MNORWBLKPFKWTP-UHFFFAOYSA-N CC1=C(OCCCCCCCCCCBr)C(C)SC1=O chembl_34 5.0 [] [] [] acid-fast +XPMYTBGKNRYRHR-OKCVXOCRSA-N O=C(CN(/N=C/c1ccc(Cl)cc1Cl)C(=O)c1ccncc1)N1CCN(c2ccc(Cl)cc2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YVCFPECSPFTZEV-IBBHUPRXSA-N O=C(CN(/N=C/c1ccc(Cl)cc1Cl)C(=O)c1ccncc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 chembl_34 5.5 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +IJUQADKDKJULIF-IEECRSQCSA-N O=C1c2ccccc2C(=O)N1CCCCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +HVTBZUQKADIORL-ZEJZBGNUSA-N O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AOPYTBCUVGXIJH-UHFFFAOYSA-N COC1=C(Sc2ccc(C)cc2)C(=O)c2[se]c(C)nc2C1=O chembl_34 5.0 [] [] [] fungi +ANXUJXAZMDXBRN-UHFFFAOYSA-N COC1=C(Sc2ccc(OC)cc2)C(=O)c2[se]c(C)nc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +HOJPLNAPEMQQGQ-UHFFFAOYSA-N COC1=C(Sc2ccc(F)c(F)c2)C(=O)c2[se]c(C)nc2C1=O chembl_34 5.0 [] [] [] fungi +MMYHVIZCQHNHOL-UHFFFAOYSA-N COC1=C(Sc2ccc([N+](=O)[O-])cc2)C(=O)c2[se]c(C)nc2C1=O chembl_34 5.0 fungi +CGHDKHYWLJOBJT-YGTCDULGSA-N COC(=O)[C@H](N)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC.Cl chembl_34 3.0 gram-positive +DGWYNDYZCKXGCD-UHFFFAOYSA-N COC1=CC(=O)c2[se]c(C)nc2C1=O chembl_34 5.0 [] [] [] fungi +DHEHVKGEXNRQDB-ADSJLXOPSA-N COC(=O)[C@@H](C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(OC)c2OC)N(C)C.Cl chembl_34 4.0 gram-positive +QIVWKQIWMVZRCV-LGLRYMHMSA-N CCCCCCCCCCCC(=O)N[C@@H](C(=O)O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC.Cl chembl_34 5.0 gram-positive +OZFDEXCQDOHYBI-HAMOIRDCSA-N CCCCCCCCCCCC(=O)N[C@@H](C(=O)O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(cc2)Oc2cc1cc(O)c2OC.Cl chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BESBKAGJJUFKGG-GEQYXGATSA-N CCCCCCCCCCCC(=O)N[C@@H](C(=O)O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(OCc1ccccc1)c2OC.Cl chembl_34 5.0 gram-positive +LAGMSEXBUUCUKS-UHFFFAOYSA-N Cc1nc2c([se]1)C(=O)C=C(Nc1ccccc1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +YQXUGFIZYWQUNC-UHFFFAOYSA-N Cc1nc2c([se]1)C(=O)C=C(Nc1ccc(F)cc1)C2=O chembl_34 5.0 [] [] [] fungi +MZDUEYWBGQPTMW-UHFFFAOYSA-N Cc1nc2c([se]1)C(=O)C=C(Nc1ccc(Cl)cc1)C2=O chembl_34 5.0 [] [] [] fungi +GSRBDPOYURYVOP-VTUGAIMYSA-N CCCCCCCCCCCC(=O)N[C@@H](C(=O)O)C1NC(=O)[C@H](CC)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC.Cl chembl_34 4.5 gram-positive +QVQBHGKIXVLXTK-ZRUHIYOCSA-N CCCCCCCCCCCC(=O)NC1C(Oc2cc3cc(c2OC)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC3[C@@H](NC(C)=O)C(=O)O)OC(O)C(O)C1O.Cl chembl_34 4.0 gram-positive +LYAUNPLLZAILOR-ORJHOHOESA-N CCCCCCCCCCCNC(=O)N[C@@H](C(=O)O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(OC1OC(O)C(O)C(O)C1NC(=O)CCCCCCCCCCC)c2OC.Cl chembl_34 4.5 gram-positive +FRBSGBWMJOLFCX-GNWIAERKSA-N CCCCCCCCCCCNC(=O)N[C@@H](C(=O)O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC.Cl chembl_34 4.0 gram-positive +AUQPDDBSZNZZCZ-UHFFFAOYSA-N Cc1nc2c([se]1)C(=O)C=C(Nc1ccc(Br)cc1)C2=O chembl_34 4.0 [] [] ['Polyketides'] fungi +GJHZDOZBRFLROS-UHFFFAOYSA-N Cc1nc2c([se]1)C(=O)C=C(Nc1ccc(I)cc1)C2=O chembl_34 5.0 [] [] [] fungi +PGUIOZUPKOBYBC-UHFFFAOYSA-N Cc1ccc(NC2=CC(=O)c3[se]c(C)nc3C2=O)cc1 chembl_34 5.0 [] [] ['Polyketides'] fungi +SWCNUVWPEWYOTI-UHFFFAOYSA-N COc1ccc(NC2=CC(=O)c3[se]c(C)nc3C2=O)cc1 chembl_34 5.0 [] [] ['Polyketides'] fungi +GOWSEHMQUHHIQI-UHFFFAOYSA-N Cc1nc2c([se]1)C(=O)C=C(Nc1ccc(C(F)(F)F)cc1)C2=O chembl_34 5.0 [] [] [] fungi +DDWQCMZPZKESJA-UHFFFAOYSA-N Cc1nc2c([se]1)C(=O)C=C(Nc1cccc(F)c1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +QPROHTCTRNWWMD-UHFFFAOYSA-N Cc1nc2c([se]1)C(=O)C=C(Nc1cc(Cl)cc(Cl)c1)C2=O chembl_34 5.0 [] [] [] fungi +WBFBUXCEQWGIOA-UHFFFAOYSA-N COC1=C(Sc2ccccc2)C(=O)c2[se]c(C)nc2C1=O chembl_34 5.0 [] [] [] fungi +CTYVHVWSNFXECC-UHFFFAOYSA-N COC1=C(Sc2ccc(F)cc2)C(=O)c2[se]c(C)nc2C1=O chembl_34 5.0 [] [] [] fungi +ZBTPILMRUAUHDP-UHFFFAOYSA-N COC1=C(Sc2ccc(Cl)cc2)C(=O)c2[se]c(C)nc2C1=O chembl_34 5.0 [] [] [] fungi +IUJRQLTWQYWZJO-VBIXMBBUSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C(\C#N)n3cnc4ccccc43)cc2)C(=O)O1 chembl_34 4.5 gram-positive +MPOYUINHKJFZKL-DLBZAZTESA-N CCCCOC(=O)[C@H]1C[C@@H](c2[nH]c(CCCC)nc2Cl)N(c2ccccc2)O1 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WNMQINUEZKONNM-CWHDUECNSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4cc(C(=O)[O-])no4)C3)[C@H](C)[C@H]12.[Na+] chembl_34 7.0 7.0 gram-positive +FPFOUCYEZHYASP-CWHDUECNSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](/C=C/c4cc(C(=O)[O-])on4)C3)[C@H](C)[C@H]12.[Na+] chembl_34 7.0 7.0 gram-positive +PPKJUHVNTMYXOD-PZGPJMECSA-N CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QNWCYDNXMANIFZ-UHFFFAOYSA-N c1ccc(COc2nc(OCc3ccccc3)nc(OCc3ccccc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IAXJWFDSBKDIKP-UHFFFAOYSA-N Clc1ccc(COc2nc(OCc3ccc(Cl)cc3)nc(OCc3ccc(Cl)cc3)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +MLRZGHNGZZYABY-UHFFFAOYSA-N Fc1ccc(COc2nc(OCc3ccc(F)cc3)nc(OCc3ccc(F)cc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NPLHZQWAUHNHAL-UHFFFAOYSA-N COc1ccc(COc2nc(OCc3ccc(OC)cc3)nc(OCc3ccc(OC)cc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZIESXXOIKYIAIN-UHFFFAOYSA-N c1ccc(Cc2nc(Cc3ccccc3)nc(Cc3ccccc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SGUZRVGNWFYDHO-UHFFFAOYSA-N Clc1ccc(Cc2nc(Cc3ccc(Cl)cc3)nc(Cc3cccc(Cl)c3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CGTMTAOXQLZSGU-UHFFFAOYSA-N COc1ccc(Cc2nc(Cc3ccc(OC)cc3)nc(Cc3cccc(OC)c3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WNHWOHOTTGCSET-UHFFFAOYSA-N c1ccc(CNc2nc(NCc3ccccc3)nc(NCc3ccccc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HUHYRYQCDTXNLT-UHFFFAOYSA-N Clc1ccc(CNc2nc(NCc3ccc(Cl)cc3)nc(NCc3ccc(Cl)cc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RCHQPKITEDZPIX-UHFFFAOYSA-N Fc1ccc(CNc2nc(NCc3ccc(F)cc3)nc(NCc3ccc(F)cc3)n2)cc1 chembl_34 4.0 [] [] [] gram-positive +JHEQYAXYXVNNIE-UHFFFAOYSA-N Cc1ccc(CNc2nc(NCc3ccc(C)cc3)nc(NCc3ccc(C)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AMMABYCLHWNTTR-UHFFFAOYSA-N COc1ccc(CNc2nc(NCc3ccc(OC)cc3)nc(NCc3ccc(OC)cc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FAXXQBXBTVYOEW-UHFFFAOYSA-N Oc1nc(NCCCNCc2cc(Br)cc(Br)c2)nc2sccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZTVZIIKZPSBWFX-UHFFFAOYSA-N Brc1cc(Br)cc(CNCCCNc2nc3ccccc3[nH]2)c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +OATZFWWSGWAIMX-UHFFFAOYSA-N Brc1cc(Br)cc(CNCCCNc2nc3ccc[nH]c-3n2)c1 chembl_34 6.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +UGXGOJCQINGMGD-SFHVURJKSA-N NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QDIVVDHKNVSTHR-KRWDZBQOSA-N COc1ccccc1N1CCN(c2ccc(N3C[C@H](CN(N)C=S)OC3=O)cc2F)CC1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RMQWEOMEYZYQHT-INIZCTEOSA-N NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DSSFETWZEGHQFK-SFHVURJKSA-N NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4Cl)CC3)cc2)C(=O)O1 chembl_34 7.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SXSVRKHQJLBGOT-INIZCTEOSA-N NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4Cl)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OAVSLTDSJNPCEA-SFHVURJKSA-N NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(F)c2)C(=O)O1 chembl_34 8.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GBMFSDMACXVWFC-IBGZPJMESA-N COc1cccc(N2CCN(c3ccc(N4C[C@H](CN(N)C=S)OC4=O)cc3F)CC2)c1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XSCYEHGXAVTZHT-UHFFFAOYSA-N N#Cc1c(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccccc12 chembl_34 6.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AGAXNBQKBPGLBX-UHFFFAOYSA-N O=C(NCCCNCc1cc(Br)cc(Br)c1)Nc1ccccc1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PAEABCHPEVTPCG-UHFFFAOYSA-N CCOc1c(Cl)cc(Cl)cc1CNCCCNc1nc(O)c2ccccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZCCCKVZKANNHFV-UHFFFAOYSA-N CCOc1c(Cl)cc(Cl)cc1CNCCCNc1nc(O)c2sccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +BFODLLPMOXMTAH-UHFFFAOYSA-N CCOc1c(Cl)cc(Cl)cc1CNCCCNc1nc2ccccc2[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JJETYIDZMMBZNR-UHFFFAOYSA-N CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc(O)c2ccccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +TXHSRIQDAQRMPD-UHFFFAOYSA-N CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc(O)c2sccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +OHZOOJAXIPTFRU-UHFFFAOYSA-N CCOc1c(Br)cc(Cl)cc1CNCCCNc1nc2ccccc2[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UCGPUEQZVIIKTK-NVQSTNCTSA-N O=C1Nc2[nH]c(=S)n(-c3ccc(Cl)cc3)c(=O)c2C(c2ccccc2Cl)N1/N=N/c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DAGIHENIDGQFAF-NVQSTNCTSA-N O=C1Nc2[nH]c(=S)n(-c3cccc(Cl)c3)c(=O)c2C(c2ccccc2Cl)N1/N=N/c1ccc(Cl)cc1 chembl_34 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DGNKVLJVOGUZBM-QVIHXGFCSA-N O=C1Nc2[nH]c(=S)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(c2ccccc2Cl)N1/N=N/c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 fungi +PUBPUVCQKGXRGB-QVIHXGFCSA-N O=C1Nc2[nH]c(=S)n(-c3cccc([N+](=O)[O-])c3)c(=O)c2C(c2ccccc2Cl)N1/N=N/c1ccc(Cl)cc1 chembl_34 5.5 5.0 5.0 gram-positive +BCCUKMZVLXOTDQ-NVQSTNCTSA-N O=C(O)c1ccc(-n2c(=S)[nH]c3c(c2=O)C(c2ccccc2Cl)N(/N=N/c2ccc(Cl)cc2)C(=O)N3)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DNLVQYCSGKXRGL-SFHVURJKSA-N NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQLSZGOWOARLBK-SFHVURJKSA-N Cc1ccccc1N1CCN(c2ccc(N3C[C@H](CN(N)C=S)OC3=O)cc2F)CC1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TWJABTFKAMCULX-SFHVURJKSA-N NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AMDVLYPOHLXWRW-IBGZPJMESA-N CON(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QGBFWDJJCXCRSW-KRWDZBQOSA-N CON(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +BXULCERCCBVXLY-UHFFFAOYSA-N CCOc1c(Br)cc(Br)cc1CNCCCNc1nc(O)c2ccccc2n1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SUTJRLOJLSCDQS-UHFFFAOYSA-N CCOc1c(Br)cc(Br)cc1CNCCCNc1nc(O)c2sccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MOLAOAJXMAKTPM-UHFFFAOYSA-N CCOc1c(Br)cc(Br)cc1CNCCCNc1nc2ccccc2[nH]1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +FUNQRVMYVMGRRD-UHFFFAOYSA-N CCOc1c(Br)cc(OC)cc1CNCCCNc1nc(O)c2ccccc2n1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FAELXQBMCNBCBL-UHFFFAOYSA-N CCOc1c(Br)cc(OC)cc1CNCCCNc1nc(O)c2sccc2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +IJQKHAWQHJYRRF-UHFFFAOYSA-N CCOc1c(Br)cc(OC)cc1CNCCCNc1nc2ccccc2[nH]1 chembl_34 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OTCZDVSJSIJCCD-IBGZPJMESA-N CON(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FBXUZNBNDBFYAT-FQEVSTJZSA-N COc1cccc(N2CCN(c3ccc(N4C[C@H](CN(C=S)OC)OC4=O)cc3F)CC2)c1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IAGGLPWECTWXLG-IBGZPJMESA-N CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AMXNANPJXQHROJ-UHFFFAOYSA-N Brc1cc(Br)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCN2 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SFIPHHPETJSJIE-UHFFFAOYSA-N CCc1cc(I)c2c(c1)C(NCCCNc1nc(O)c3ccccc3n1)CCN2 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VYUAKIIZKWCRSV-UHFFFAOYSA-N CCc1cc(I)c2c(c1)C(NCCCNc1nc(O)c3sccc3n1)CCN2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PSLRCBFCLKIKOR-UHFFFAOYSA-N CCc1cc(I)c2c(c1)C(NCCCNc1nc3ccccc3[nH]1)CCN2 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GUACDAXYBKVFIR-UHFFFAOYSA-N CCc1cc(I)c2c(c1)C(NCCCNc1nc3ccc[nH]c-3n1)CCN2 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +MOENIAXTALBTAI-IBGZPJMESA-N CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YEIJZDJVBSLLGE-KRWDZBQOSA-N CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ITSKHCKGXTXEPV-KRWDZBQOSA-N CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4Cl)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZOAHLZHIXQQCJ-IBGZPJMESA-N CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(F)c2)C(=O)O1 chembl_34 8.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LZRSEADGQKAEAZ-IBGZPJMESA-N Cc1ccccc1N1CCN(c2ccc(N3C[C@H](CN(C)C=S)OC3=O)cc2F)CC1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BYYPOHBDHWGXHC-IBGZPJMESA-N CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(F)c4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BRUGPVZHDKRJPB-KRWDZBQOSA-N CSN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UPRPYHSGSHVNNZ-IBGZPJMESA-N CSN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(Cl)c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PKGHJTCOYFOMFX-QFIPXVFZSA-N COc1cccc(N2CCN(c3ccc(N4C[C@H](CN(C=S)SC)OC4=O)cc3)CC2)c1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TVWHXOKTRYZWOH-IBGZPJMESA-N CSN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4C)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FEMYJOVIVFRKPR-FQEVSTJZSA-N NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DJOSYYHYQSQGLA-UHFFFAOYSA-N Oc1cc(OCCCNCc2ccc(Cl)c(Cl)c2)nc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JKTJITWEYIUMJV-UHFFFAOYSA-N Oc1cc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccsc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +XEOBFEMHVCIACP-UHFFFAOYSA-N Oc1cc(NCCCNCc2cc(Br)cc(Br)c2)nc2sccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RPJDZINHBYUYQN-UHFFFAOYSA-N Oc1nc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +HMWUEOQAHKJQTK-UHFFFAOYSA-N O=c1nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccsc12 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +JBCJGXYQYIWJGS-MGQKLACGSA-N Nc1ccc(C2c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(N)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 [] [] [] gram-positive +DLHSEOOKZMIKAT-XVBGRWCOSA-N Nc1ccc(C2c3ccc([nH]3)C(c3ccc(N)cc3)c3ccc([nH]3)C(c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c3ccc([nH]3)C(c3ccc(N)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PPZNVBQPXXPEPG-XVBGRWCOSA-N Nc1ccc(C2c3ccc([nH]3)C(c3ccc(N)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(N)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VIVZTMANAAULLS-MLBLZPLTSA-N CC(N)C(=O)Nc1ccccc1C1c2ccc([nH]2)C(c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c2ccc([nH]2)C(c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c2ccc([nH]2)C(c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c2ccc1[nH]2 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MNKDDINZANTIKB-MLBLZPLTSA-N CC(N)C(=O)Nc1ccc(C2c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CCMNLOKCDHCONV-NSJFHNGHSA-N CC(N)C(=O)Nc1ccc(C2c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(NC(=O)C(C)N)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +DUMQYROHNBFNAP-NSJFHNGHSA-N CC(N)C(=O)Nc1ccc(C2c3ccc([nH]3)C(c3ccc(NC(=O)C(C)N)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +CDOZFYKQDIHEGK-AYHBSFHCSA-N CC(N)C(=O)Nc1ccc(C2c3ccc([nH]3)C(c3ccc(NC(=O)C(C)N)cc3)c3ccc([nH]3)C(c3ccccc3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c3ccc([nH]3)C(c3ccc(NC(=O)C(C)N)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +NBWANCRGSWZIAD-AYHBSFHCSA-N CC(N)C(=O)Nc1ccc(C2c3ccc([nH]3)C(c3ccc(NC(=O)C(C)N)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(NC(=O)C(C)N)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +MIENAGWRFMQLKO-FNBRPFELSA-N N=C(N)NCCCC(NC(=O)CCCCOc1ccccc1C1c2ccc([nH]2)C(c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c2ccc([nH]2)C(c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c2ccc([nH]2)C(c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c2ccc1[nH]2)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +LNNPEYDJKLMKEJ-DAFOJCMCSA-N N=C(N)NCCCC(NC(=O)CCCOc1ccc(C2c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc2[nH]3)cc1)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KXMSZFGRJZENGT-UHFFFAOYSA-N Cc1ccc(C2c3ccc([nH]3)C(c3ccc(C)cc3)c3ccc([nH]3)C(c3ccc(OCCCC(=O)N(CCCN)CCCCN)cc3)c3ccc([nH]3)C(c3ccc(C)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RCNAVNRJOSYZJW-UHFFFAOYSA-N Cc1ccc(C2c3ccc([nH]3)C(c3ccc(C)cc3)c3ccc([nH]3)C(c3ccc(OCCCC(=O)N(CCCN)CCCCNCCCN)cc3)c3ccc([nH]3)C(c3ccc(C)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LGZPWISZBRWIPN-AEYDOHAESA-N C=CC1=C(C)/C2=C/c3[nH]c(c(C)c3C=C)/C=c3\[nH]/c(c(CCC(=O)NCCCCN(CCCN)CCCCN)c3C)=C\C3=NC(CC1=N2)C(C)=C3CCC(=O)NCCCCN(CCCN)CCCCN chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FZNAHHVGTFKQCF-RAKCDCDPSA-N C=CC1=C(C)/C2=C/c3[nH]c(c(C)c3C=C)/C=c3\[nH]/c(c(CCC(=O)NCCCCN(CCCN)CCCCNCCCN)c3C)=C\C3=NC(CC1=N2)C(C)=C3CCC(=O)NCCCCN(CCCN)CCCCNCCCN chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OXPHOIUBNTXTTK-BZQSAYLCSA-N CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@H]3NCCCNCCCCN chembl_34 6.0 5.0 5.5 ['Cholestane steroids', 'Polyamines'] ['Steroids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +OXPHOIUBNTXTTK-OYXFUESUSA-N CC(C)CCC[C@@H](C)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3NCCCNCCCCN chembl_34 5.0 6.0 6.0 ['Cholestane steroids', 'Polyamines'] ['Steroids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] fungi +JLMDTMIJQQPZDN-QVIHXGFCSA-N O=C1Nc2[nH]c(=S)n(-c3ccccc3)c(=O)c2C(c2ccccc2Cl)N1/N=N/c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VBBYGFZLFPBEDA-QVIHXGFCSA-N O=C1Nc2[nH]c(=S)n(-c3ccc(O)cc3)c(=O)c2C(c2ccccc2Cl)N1/N=N/c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MIEBKPIXVYYIAA-QVIHXGFCSA-N O=C1Nc2[nH]c(=S)n(-c3cccc(O)c3)c(=O)c2C(c2ccccc2Cl)N1/N=N/c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FFCPMFFIMBCOPK-NVQSTNCTSA-N Cc1ccc(-n2c(=S)[nH]c3c(c2=O)C(c2ccccc2Cl)N(/N=N/c2ccc(Cl)cc2)C(=O)N3)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NYWUZTDBANMCGE-NVQSTNCTSA-N Cc1cccc(-n2c(=S)[nH]c3c(c2=O)C(c2ccccc2Cl)N(/N=N/c2ccc(Cl)cc2)C(=O)N3)c1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XLDOCUSQLINHID-NVQSTNCTSA-N COc1ccc(-n2c(=S)[nH]c3c(c2=O)C(c2ccccc2Cl)N(/N=N/c2ccc(Cl)cc2)C(=O)N3)cc1 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +GMXVBNYGQVWKMP-XXMBOURTSA-N Nc1ccccc1C1c2ccc([nH]2)C(c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c2ccc([nH]2)C(c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c2ccc([nH]2)C(c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c2ccc1[nH]2 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CZRNYAHOZNOMLF-XXMBOURTSA-N Nc1ccc(C2c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc([nH]3)C(c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c3ccc2[nH]3)cc1 chembl_34 6.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UAOBUZKCMJEWBI-INJIQZNLSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc(-c3ccccc3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YULBNWHGLGHOLZ-YVQIUWEZSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc(-c3ccncc3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OARZXNSLQPJZNK-JNOVLEDCSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc(-c3cccnc3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JUDJAZIIKQEMOD-WBDRTARDSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc(-c3ccccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BTNQLCZNBKVBIG-SAMRZUTMSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DNYLXDGOAGNZLT-JLGYCNDVSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc(-c3cnccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NMDXELQYVSADSN-JBLCKLJESA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc(-n3ccnc3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FRHCJMIMFVKQKE-SFHVURJKSA-N CC(=O)Nc1ccc(Oc2ccc(N3C[C@H](C/N=C(/S)NC4CC4)OC3=O)cc2F)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +YJQQZSMKQWVGTG-KRWDZBQOSA-N CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](C/N=C(/S)NC4CC4)OC3=O)cc2F)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LXHFODDYKNJWOA-BJQAEZFFSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc(-n3cccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GMANEDLFQZWMDT-GORHDYCVSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc3ccccc3n2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XTPKQIZJJPLGGP-RLUCWZBASA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccc3cccnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YBVXCIFBRBBAEU-GMCWFBMUSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(N)=O)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AXFZTOCKDPTSIA-NJDLFNEQSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)Nc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IDUCLCWSXXAEJJ-ZKFULWJPSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IWNGNAHTJMMSED-OQLBEERJSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZCSRPKVOQWXXCR-IFELPAFDSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCCCc2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HLCRZICBYHIWSG-HBLYASCMSA-N CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N/C=C/c2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MHKJFXQKNSXYIW-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccccc3)cc2)c(=O)o1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YFOPKWOLMSCBNI-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C(C)C)cc2)c(=O)o1 chembl_34 5.5 [] [] ['Terpenoids'] gram-positive +HKXMTTRYPVNFDL-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc3c(c2)OCO3)c(=O)o1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +WICUEUNJDOVXRH-UHFFFAOYSA-N COc1ccc(-c2cn(CNC(C)=O)oc2=O)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KUHBSKIWCQLMGO-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(F)c(F)c2)c(=O)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +APZRFPFARXPIAE-INIZCTEOSA-N CO/C(S)=N\C[C@H]1CN(c2ccc(Oc3ccc(NC(C)=O)cc3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KFDZRPHJIAMECE-HNNXBMFYSA-N CO/C(S)=N\C[C@H]1CN(c2ccc(Sc3ccc(NC(C)=O)cc3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VTIHMJKVADAGOV-ZETCQYMHSA-N N[C@H]1CCN(c2c(F)cc3c(=O)n(O)c(=O)n(C4CC4)c3c2F)C1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +MAJFYWIYTIKRAZ-KRWDZBQOSA-N CC(=O)Nc1ccc(Oc2ccc(N3C[C@H](C/N=C(/S)N(C)C)OC3=O)cc2F)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BWAGLPBURVOZBV-ZETCQYMHSA-N N[C@H]1CCN(c2c(F)cc3c(=O)n(O)c(=O)n(C4CC4)c3c2Cl)C1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +VJQNSXZGZQTGMT-UHFFFAOYSA-N NCC1CCN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1 chembl_34 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WATPMDUGMBPGHL-VHSXEESVSA-N C[C@H](N)[C@@H]1CCN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +RQFJJXCRQCKQIV-SNVBAGLBSA-N CC(C)(N)[C@@H]1CCN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1 chembl_34 5.0 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SUOOKDYIQXFDCK-WDEREUQCSA-N CN[C@@H](C)[C@@H]1CCN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AMRWIDDDNJCBFA-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccccc2)c(=O)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JNXNKTZCQOGNAL-UHFFFAOYSA-N COc1cc(OC)cc(-c2cn(CNC(C)=O)oc2=O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +WLIDALSUHVZCCL-UHFFFAOYSA-N CC(=O)NCn1cc(-c2cc(F)cc(F)c2)c(=O)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JNKVBFKVKVLLHZ-UHFFFAOYSA-N CC(=O)NCn1cc(-c2cccc(F)c2)c(=O)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GXLYECVSAFOBEA-UHFFFAOYSA-N COc1cccc(-c2cn(CNC(C)=O)oc2=O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UGZVJVFWQPSXCB-UHFFFAOYSA-N CC(=O)NCn1cc(-c2cccc(C(F)(F)F)c2)c(=O)o1 chembl_34 4.0 [] [] [] gram-positive +HWENYTQOQVSYQU-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(Oc3ccc(NC(C)=O)cc3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FBLLYUBXHYJIPA-INIZCTEOSA-N CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](C/N=C(/S)N(C)C)OC3=O)cc2F)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CELVDRBSIKOERN-HNNXBMFYSA-N CC(=O)Nc1ccc(Oc2ccc(N3C[C@H](C/N=C(/S)NN)OC3=O)cc2F)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LQGBFPOLHPYVDO-UHFFFAOYSA-N O=c1c2cc(F)c(N3CCC(CNCC(F)(F)F)C3)cc2n(C2CC2)c(=O)n1O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +OSEPKZNAVAZGLY-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(Sc3ccc(NC(C)=O)cc3)c(F)c2)C(=O)O1 chembl_34, spark 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZLWMKUBMXWEZGO-MSRIBSCDSA-N N[C@@H]1[C@H]2CN(c3cc4c(cc3F)c(=O)n(O)c(=O)n4C3CC3)C[C@@H]12 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +LEZWLARUMMJWQA-IINYFYTJSA-N O=c1c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)cc2n(C2CC2)c(=O)n1O chembl_34 4.0 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +AOKSNIQQQYVKAV-UHFFFAOYSA-N CN1CC2CN(c3cc4c(cc3F)c(=O)n(O)c(=O)n4C3CC3)CC2C1 chembl_34 4.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RXNAVDMPZQUBEV-UHFFFAOYSA-N NC1CN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SVXGCOVPBZWGHV-UHFFFAOYSA-N CC(=O)NCn1cc(-c2cccc(Cl)c2)c(=O)o1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LYYIIUGQRHRCRW-UHFFFAOYSA-N CC(=O)NCn1cc(-c2cccc(C)c2)c(=O)o1 chembl_34 5.0 [] [] [] gram-positive +GZHFWLBWVYAGRM-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(F)cc2)c(=O)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ITQFOGBXKPHSGE-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(Br)cc2)c(=O)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AGSHQFAPVYPRHQ-AWEZNQCLSA-N CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](C/N=C(/S)NN)OC3=O)cc2F)cc1 chembl_34, spark 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VQFUBXYMEMBWEP-UHFFFAOYSA-N O=c1c2cc(F)c(-n3ccnc3)cc2n(C2CC2)c(=O)n1O chembl_34 4.0 5.5 [] [] ['Alkaloids'] gram-negative +HWWXANWUAACCCG-UHFFFAOYSA-N O=c1[nH]c2cc(N3CCCC3)c(F)cc2c(=O)n1O chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DRXJVTBZHSURED-UHFFFAOYSA-N Cn1c(=O)n(O)c(=O)c2cc(F)c(N3CCCC3)cc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KYVMZJQZLOCZFE-UHFFFAOYSA-N CCn1c(=O)n(O)c(=O)c2cc(F)c(N3CCCC3)cc21 chembl_34 4.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VYGVZNPZQVJDNI-UHFFFAOYSA-N O=c1c2cc(F)c(N3CCCC3)cc2n(C2CC2)c(=O)n1O chembl_34 5.5 7.0 [] [] ['Alkaloids'] gram-negative +FGWLPGSPTHVLDK-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(Cl)cc2)c(=O)o1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NEPBSMBVVODRRK-UHFFFAOYSA-N CSc1ccc(-c2cn(CNC(C)=O)oc2=O)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +HPRXLVQGTHUOQS-UHFFFAOYSA-N COc1ccc(-c2cn(CNC(C)=O)oc2=O)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +DEUOBDNMKVQUMC-HNNXBMFYSA-N CC(=O)Nc1ccc(Oc2ccc(N3C[C@H](C/N=C(\N)S)OC3=O)cc2F)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QLXYDWZQDJCWAK-AWEZNQCLSA-N CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](C/N=C(\N)S)OC3=O)cc2F)cc1 chembl_34, spark 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ODQBROSWTOIKNZ-UHFFFAOYSA-N O=c1c2cc(F)c(N3CCCC3)cc2n(CC2CC2)c(=O)n1O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +HBIONYKTDLYWSI-UHFFFAOYSA-N O=c1c2cc(F)c(N3CCCC3)cc2n(Cc2ccccc2)c(=O)n1O chembl_34 4.5 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CCQBEMUOQRLOSO-UHFFFAOYSA-N O=c1c2cc(F)c(N3CCCC3)cc2n(-c2ccc(F)cc2F)c(=O)n1O chembl_34 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IAYHBBNYQGUXIC-QMMMGPOBSA-N N[C@H]1CCN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1 chembl_34 4.5 7.0 [] [] ['Alkaloids'] gram-negative +XYIBSLIRPZZEBK-UHFFFAOYSA-N CC(c1nc2ccccc2c(=O)n1N1CCN(C)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccc(OCC2CC2)cc1OCC1CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BTZFEQQDICJYJM-IXJVXOSISA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNCCN(C)C)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PLNPMWMWPTWFJL-RSEUUFJISA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNCCNC(C)=O)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZUTOFBNSZGNWSU-VAXUFDOWSA-N COCCOCCOCCOCCN1CCN(CC(NC(=O)c2csc(-c3nc4c(cc3O)-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c3nc(cs3)C(=O)N[C@@H]3c5nc(cs5)C(=O)N[C@@H](COC(=O)c5c6c7c(cccc7n5O)COC(=O)[C@@H](O[C@H]5C[C@](C)(O)[C@H](N(C)C)[C@H](C)O5)[C@H]3OC6)c3nc-4cs3)n2)C(N)=O)CC1 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NFOQYJLMXOFGMG-VBWHUTGOSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCN(CCN(C)C)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UVSIMTODVWABSM-XPLKTFQRSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCN(CCN5CCOCC5)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JGLLYPXQMGUYQR-UZSPCFOPSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCN(c5ccccn5)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZTXWDIIUVRAGTN-RMISJCHRSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCN(c5cccnc5)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WCVJSEDQBCMYGN-RMISJCHRSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCN(c5ccncc5)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MQSJWSMNALARNP-YXKLKYLKSA-N Cc1c(N2C[C@H]3CC[C@H]4C[C@@]4(N)[C@H]3C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +XVFFGTMVRPXUNR-GWPGVEBASA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNCCOCCOCCO)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZDMWJXBEMINRPZ-VBWHUTGOSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNCCOCCOCCOCCN)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GVOQBJKQFMZHNR-ZYDQHENWSA-N Nc1c(F)c(N2C[C@H]3C[C@@H]4C[C@@H]4[C@@H](N)[C@H]3C2)c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +GVOQBJKQFMZHNR-MPSBSBCBSA-N Nc1c(F)c(N2C[C@H]3C[C@@H]4C[C@@H]4[C@H](N)[C@H]3C2)c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +FXPXRMCIGNGPMC-AEFWHIECSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNCCN4CCN(C)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YPPYOPIGTDVWDH-LLQDXBSESA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNCCCn4ccnc4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QSWFWYUCSXVVQW-ITYOKAFOSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNCCc4ccccn4)C(N)=O)cs3)nc2-c2csc(n2)C2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KFWLUULXSLTMNB-AZCZGTMDSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN(C)C)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DTGVGTDRANLZES-IXJVXOSISA-N CNCCN(C)CC(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SETJKOYDRZTSQT-FWEIOOQHSA-N Nc1c(F)c(N2C[C@H]3CCC[C@@H](N)[C@H]3C2)c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KPELNZSTOWMTRF-CQNCVLKUSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN(C)CCN(C)C)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JZMOJUODWYTAER-GGMXXKFZSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN(C)CCO)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PQRMPWWIHCMJMF-IXJVXOSISA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN(CCO)CCO)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WOVYRPYNYQLWLF-VBWHUTGOSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN(C)CCN4CCCCC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SXRKWXPUDGZSID-ZVJHWVFESA-N Cc1c(N2C[C@H]3CCC[C@@H](N)[C@H]3C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +WCCSTXMOEPEVRL-AEFWHIECSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN(C)CCCn4ccnc4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YVCNANHKNWREGT-RMISJCHRSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN(C)CCCNc4ccncc4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KCQPEFGWDSFBOO-KGQZTUTLSA-N Cc1c(N2C[C@@H](F)[C@@H](C3CC3N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +KTIKXHMSQRLTRG-ALVUQADOSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN(C)CCC(=O)Nc4ccncc4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DGQUWOTWXGRCLC-IXJVXOSISA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCCC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LDLBXKOQQGZPIY-XFGDTOHFSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCC(O)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SSXJMXZZUNPRGZ-IXJVXOSISA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCOCC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ADTMSSMZVGPENX-CQNCVLKUSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCN(C)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VSNIDBPMCDBCBG-IGWLVCKGSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCN(C(C)=O)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RISDYJXFYUDIHS-ZYNZTUKHSA-N CCOC(=O)CN1CCN(CC(NC(=O)c2csc(-c3nc4c(cc3O)-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c3nc(cs3)C(=O)N[C@@H]3c5nc(cs5)C(=O)N[C@@H](COC(=O)c5c6c7c(cccc7n5O)COC(=O)[C@@H](O[C@H]5C[C@](C)(O)[C@H](N(C)C)[C@H](C)O5)[C@H]3OC6)c3nc-4cs3)n2)C(N)=O)CC1 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BZXUKPYMWSLIFG-FDOKFMMBSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCN(CC(=O)O)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MGCKVHRTWNHYJF-VBWHUTGOSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CN4CCN(CCOCCO)CC4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FFNFFMJHNLOZES-NOJUHQDYSA-N Nc1c(F)c(N2C[C@H]3CC[C@H]4C[C@@]4(N)[C@H]3C2)c(F)c2c1c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +SPQDIDVJAZFBRL-LAZNVXKESA-N CCCC/C(C)=C\C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O chembl_34 5.0 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +RUOQHXICUXBPJX-KUVHXLLHSA-N CCCC/C=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O chembl_34 5.0 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +SWMOWBSOZBUOAR-AFJYSKNHSA-N CCCC/C(C)=C/C=C/C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O chembl_34 4.0 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +SPQDIDVJAZFBRL-YNYJKMOFSA-N CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C\NC(=O)OC)oc1=O chembl_34 5.0 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +QBIHIGNYQFSBGW-NOTXRLOZSA-N CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)oc1=O chembl_34 5.0 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +FFLJEMWVYVKPDW-FSXUXXFXSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)C(O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XRFZYFPGPLPOGN-DIMJTVIWSA-N CNCC(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZHTRPHQZAMUYCE-GGMXXKFZSA-N CNCCNCC(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SSRFQFZTUQNNET-CMQZKQKJSA-N CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CCCCNC(=O)OC)oc1=O chembl_34 4.0 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +SPQDIDVJAZFBRL-NIXSKCKISA-N CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O chembl_34 6.0 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +WWQLVACPBPTTNJ-UHFFFAOYSA-N Cc1cc2c(C)c(C)sc2cc1Br chembl_34 3.0 [] [] [] gram-positive +DGSJTBVANZVQMW-UHFFFAOYSA-N Cc1cc2c(C)c(C)sc2cc1N chembl_34 3.0 3.0 [] [] [] fungi +JLSHJSUMCLFONB-UHFFFAOYSA-N Cc1cc2c(C)c(C)sc2cc1Nc1ccccc1 chembl_34 4.0 4.0 [] [] [] gram-positive +DOSHFTGUNAEXDE-BWUCMLAFSA-N CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)C1CCC[C@H]1CO)C(C)C chembl_34, spark 4.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZSRMGUANNPJELF-UHFFFAOYSA-N O=C(NO)c1cc(CSc2cccc(Cl)c2)on1 chembl_34, spark 4.0 [] [] [] gram-negative +VSAOXWFXUXNXBE-UHFFFAOYSA-N O=C(NO)c1cc(CSc2ccc(Cl)cc2)on1 chembl_34, spark 4.0 [] [] [] gram-negative +YKRYKWLWSPOGOH-UHFFFAOYSA-N COc1cccc(SCc2cc(C(=O)NO)no2)c1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +VEWZEQUYNZFLCZ-UHFFFAOYSA-N COc1ccc(Nc2cc3sc(C)c(C)c3cc2C)cc1 chembl_34 4.0 3.0 5.0 [] [] [] fungi +GDZNBPNRPGGQBG-UHFFFAOYSA-N COc1ccc(Nc2cc3sc(C)c(C)c3cc2C)cc1OC chembl_34 4.0 3.0 5.0 [] [] ['Alkaloids'] fungi +TWQHJUYNQLMWGY-UHFFFAOYSA-N Cc1cc2c(C)c(C)sc2cc1Nc1ccc(F)cc1 chembl_34 4.0 [] [] [] gram-positive +JWUAUQVFEMERNQ-UHFFFAOYSA-N Cc1cc2c(C)c(C)sc2cc1Nc1ccccc1F chembl_34 4.0 [] [] [] gram-positive +PPOGFOSNBVRYBG-UHFFFAOYSA-N Cc1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VRKOKYOPVHNGAT-UHFFFAOYSA-N O=C(NO)c1cc(CSc2ccc(Cl)c(Cl)c2)on1 chembl_34, spark 4.0 4.25 [] [] [] gram-negative +RXTVPMXFCFBHRY-UHFFFAOYSA-N O=C(NO)c1cc(CSc2ccc(Cc3cc4ccccc4s3)cc2)on1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +BTAIBIXHXSXUFN-UHFFFAOYSA-N O=C1c2cccnc2-c2nccc3c2c1nc1ccccc13 chembl_34 7.5 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +QMIOVDKIZOSESD-PKNBQFBNSA-N CN(C)/C=C/c1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CFHWMIRGIMFRIH-UHFFFAOYSA-N CN(C)CCc1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XJZGMWIAURUPFX-UHFFFAOYSA-N CN(C)CCc1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O chembl_34 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +UYOCJURIBHUERU-VAWYXSNFSA-N CN(C)/C=C/c1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O chembl_34 6.0 [] [] [] acid-fast +GDKOOOSGQUWYIV-UHFFFAOYSA-N C=C(C=O)c1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O chembl_34 7.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +MLYMOGHZCLHDJA-ZHACJKMWSA-N CN(C)/C=C/c1cccc2nc3ccccc3cc12 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NTLIWPYGVYOIRB-CSKARUKUSA-N CN(C)/C=C/c1ccnc2c1C(=O)c1ccccc1C2=O chembl_34 6.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +PNZXMIKHJXIPEK-UHFFFAOYSA-N NC(=O)C1CCCCC1 chembl_34 5.0 [] [] [] fungi +WDDJXZHEUZVFTA-OALUTQOASA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)OCc1ccccc1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PFFDGZIFOXKUMB-VXKWHMMOSA-N CC(C)(C)c1ccc(C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OCc2ccccc2)cc1 chembl_34 5.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BTPNHXUNJBEJEU-DQEYMECFSA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1 chembl_34 5.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YUQJDKXEZYUTNJ-OALUTQOASA-N COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IGFNCURCRXYZDP-VXKWHMMOSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c(C(C)(C)C)[nH]c2c(C(C)(C)C)cc(C(C)(C)C)cc12 chembl_34, spark 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KDJMCSRVPUIIAH-KXBFYZLASA-N C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OCc1ccc(-c2ccccc2)cc1 chembl_34 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GVCPMBOWJLPEMU-DQEYMECFSA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccc(-c2ccccc2)cc1 chembl_34 5.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CWUOWQWQYKNSNZ-CONSDPRKSA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccc(-c2ccccc2)cc1 chembl_34 5.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +NKBVOZQEYMOZNC-FPOVZHCZSA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 chembl_34 4.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PGRFMNLBCCYOON-DQEYMECFSA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KMNAJQQOKFRDNQ-SVBPBHIXSA-N NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1c2ccccc2cc2ccccc12)C(=O)NCc1ccccc1 chembl_34 5.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KSIUSJBKRYTXHB-NSOVKSMOSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c2c1 chembl_34, spark 6.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PLXGJFOZTDLDBN-ZEQRLZLVSA-N CC(C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c(C(C)(C)C)[nH]c2c(C(C)(C)C)cc(C(C)(C)C)cc12 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UVDFAMGJNCXXNC-SFTDATJTSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c2c1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LSXFBSFZMZWBKD-ZFWWWQNUSA-N NCCCC[C@H](N)C(=O)ON[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 4.0 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LSXFBSFZMZWBKD-DZGCQCFKSA-N NCCCC[C@H](N)C(=O)ON[C@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 4.0 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HDXDVLLGSHXNBI-GMAHTHKFSA-N NCCCC[C@H](N)C(=O)CNN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XXBMUFKLXRCIFB-UHFFFAOYSA-N FC(F)(F)c1ccc(OC(CCn2ccnc2)c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MWCAASWKRSZOFR-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OC(CCn2ccnc2)c2ccccc2)cc1 chembl_34 4.5 fungi +JOGOREDHESCZMA-UHFFFAOYSA-N Cc1ccc(OC(CCn2ccnc2)c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +URNUGNGZDCKLST-UHFFFAOYSA-N Clc1ccc(OC(CCn2ccnc2)c2ccccc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +TZSSTDCLMNYHMK-UHFFFAOYSA-N Clc1ccc(OC(CCn2ccnc2)c2ccccc2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UBEMFTSOPBGDQF-UHFFFAOYSA-N Fc1ccc(OC(CCn2ccnc2)c2ccccc2)c(F)c1 chembl_34 4.5 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +VBQYLBYZZYCIGC-UHFFFAOYSA-N Clc1ccc(C(CCn2ccnc2)Oc2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QWLPIMDLAOWIDI-UHFFFAOYSA-N Fc1ccc(C(CCn2ccnc2)Oc2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PLELFTRFMQYUIS-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RTHCYVBBDHJXIQ-UHFFFAOYSA-N CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +JWONDXHWWLEZPM-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCOCC3)n2)cc1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +YCZAFAZLZYXUJY-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc3cc4c(cc3s2)OCO4)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCC(O)CC3)n2)cc1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +ZEVRVTHQYAGAIP-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cc1C(=O)NCCN1CCC(O)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CNGOMUCLNHMJMQ-UHFFFAOYSA-N COC1CCN(CCNC(=O)c2cc(NC(=O)c3ccc(NC(=O)c4cc(NC(=O)c5cc6ccccc6cn5)cn4C)cc3)cn2C)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IVAGFAACDBTGPB-UHFFFAOYSA-N COCCN(CCNC(=O)c1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cn1C)CCOC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FGCRRNZHRJUBBS-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cc1C(=O)NCCN1CCN(CCO)CC1 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BLNYVDXABPBMFQ-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCC(O)CC3)n2)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MZWDOQAMQTXGQJ-UHFFFAOYSA-N COC1CCN(CCNC(=O)c2nc(NC(=O)c3ccc(NC(=O)c4cc(NC(=O)c5cc6ccccc6cn5)cn4C)cc3)cn2C)CC1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CKKBSSIIAACFGG-UHFFFAOYSA-N COCCN(CCNC(=O)c1nc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cn1C)CCOC chembl_34 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +GXMMPXIQGPCRKS-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCN(CCO)CC3)n2)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AYWSMVYQEPKYGK-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +LTXNJFQMNOUIAI-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3nc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)nc1C(=O)NCCN1CCOCC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MWORJSIWUYMSNT-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(NC(=O)c3nc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZBAKGHADPNCFBR-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(OP(=O)(O)O)cc2)CC1 chembl_34 6.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ODPMCMZVMWSRDZ-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34, spark 6.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OORBGTISECFQAA-BETUJISGSA-N C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@H](C)N1 chembl_34, spark 6.0 6.75 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UYLPZMOVXLHQAW-UHFFFAOYSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TWVMCOXIQXVLHX-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3CC4CC3CN4)c(F)cc2c1=O chembl_34, spark 6.0 5.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DOPYZURWEWGKRT-BDQBCWGISA-N N[C@@H]1[C@H]2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)C[C@@H]12 chembl_34, spark 7.0 6.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YXLWQXANAZUVDH-IBGZPJMESA-N N[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)CC12CC2 chembl_34, spark 6.0 5.75 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YXLWQXANAZUVDH-LJQANCHMSA-N N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)CC12CC2 chembl_34, spark 7.0 6.75 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LYBGQKNZXVGARK-UHFFFAOYSA-N NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 5.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YWNBVZDTKJSSKM-QWHCGFSZSA-N C[C@H](N)[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 5.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YWNBVZDTKJSSKM-OLZOCXBDSA-N C[C@@H](N)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YWNBVZDTKJSSKM-STQMWFEESA-N C[C@H](N)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 5.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UGZBXQQGAZNVHF-APPDUMDISA-N C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@H]1N chembl_34, spark 7.0 6.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UGZBXQQGAZNVHF-PIGZYNQJSA-N C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@H]1N chembl_34, spark 7.0 6.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PCQFQFJAJFKMLX-NEPJUHHUSA-N C[C@@H]1C[C@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(O)cc1 chembl_34, spark 6.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HIDVXZWBFQSVTE-ASUYLVSUSA-N N[C@@H]1CCC[C@@H]2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)C[C@@H]21 chembl_34, spark 7.0 5.25 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MEUMGFVMYXIHCW-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3CC4CCCNC4C3)c(F)cc2c1=O chembl_34, spark 6.0 5.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JBUVEDXBSJTVCV-UHFFFAOYSA-N CN1CCCC2CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)CC21 chembl_34, spark 6.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CHVRGGSJPRPOJA-UHFFFAOYSA-N COc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 6.0 5.75 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BGERUPJMWXMVEG-UHFFFAOYSA-N COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 6.0 6.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NDKPIOJPYHEYFF-BETUJISGSA-N COc1c(N2C[C@@H](C)N[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 5.0 5.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JMDNPZBPCAEKQK-UHFFFAOYSA-N COc1c(N2CCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 6.0 5.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GVXGDRVPKYAEOK-UHFFFAOYSA-N COc1c(N2CC3CC2CN3)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 5.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JCAPCRRNVBTRBB-HALDLXJZSA-N COc1c(N2C[C@@H]3[C@@H](N)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 7.0 6.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XESUEOCQACANKE-QGZVFWFLSA-N COc1c(N2C[C@@H](N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OYGPQDBAELDQBG-UHFFFAOYSA-N COc1c(N2CCC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 6.0 4.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GRMMBRLAIGZRIB-BETUJISGSA-N COc1c(N2C[C@@H](C)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GRMMBRLAIGZRIB-CHWSQXEVSA-N COc1c(N2C[C@@H](C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 6.0 5.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZYSIMNRZKULPEV-UHFFFAOYSA-N COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 6.0 5.75 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VFRFLHZIVFPKAP-UHFFFAOYSA-N COc1c(N2CC3CCCN(C)C3C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 chembl_34, spark 6.0 5.75 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WGCXSBYUDJCSIU-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(O)cc2)c2nc(N3CCNCC3)c(F)cc2c1=O chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PPKAKHIDVFNCDF-UHFFFAOYSA-N CC1CNCCN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(O)cc1 chembl_34, spark 6.0 5.75 [] [] ['Alkaloids'] gram-positive +TVEXPUWIIIDNFK-UHFFFAOYSA-N CN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)CC1 chembl_34, spark 7.0 6.75 [] [] ['Alkaloids'] gram-positive +BFOKQGOHALWEDP-TXEJJXNPSA-N C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@H](C)N1 chembl_34, spark 5.0 5.75 [] [] ['Alkaloids'] gram-negative +ZPMGSIIZYOJMPI-UHFFFAOYSA-N NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SDRHTRCPQILATF-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(O)cc2)c2nc(N3CC4CC3CN4)c(F)cc2c1=O chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KQUGBYGVUCAGNB-VIKVFOODSA-N N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)C[C@@H]12 chembl_34, spark 7.0 6.75 [] [] ['Alkaloids'] gram-positive +LCKBYAIQSLMADX-INIZCTEOSA-N N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)CC12CC2 chembl_34, spark 6.0 6.75 [] [] ['Alkaloids'] gram-negative +LCKBYAIQSLMADX-MRXNPFEDSA-N N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)CC12CC2 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XDFFODSYXUJIMV-UHFFFAOYSA-N NCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 5.75 [] [] ['Alkaloids'] gram-positive +SITYGFXQJCDTHQ-NWDGAFQWSA-N C[C@H](N)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 5.75 [] [] ['Alkaloids'] gram-positive +SITYGFXQJCDTHQ-NEPJUHHUSA-N C[C@@H](N)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SITYGFXQJCDTHQ-RYUDHWBXSA-N C[C@H](N)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ADBWZRQZSQYKEM-MGPLVRAMSA-N C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@H]1N chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ADBWZRQZSQYKEM-QLJPJBMISA-N C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@H]1N chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QMNNRUMKKHRGLV-RNRVQEDPSA-N N[C@@H]1CCC[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)C[C@@H]21 chembl_34, spark 6.0 5.75 [] [] ['Alkaloids'] gram-positive +ZJZAEHUVMPXWTN-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(O)cc2)c2nc(N3CC4CCCNC4C3)c(F)cc2c1=O chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FZAGJGLMIBDRKD-UHFFFAOYSA-N CN1CCC2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(O)cc3)CC21 chembl_34, spark 7.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NKCCLIOPANGWKR-UHFFFAOYSA-N CC(SC1=CC(=O)c2c(O)ccc(O)c2C1=O)C(=O)O chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +LMUUGOLYTLYBRH-UHFFFAOYSA-N CC(SC1=CC(=O)c2ccccc2C1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.5 4.0 gram-positive +WTHMUBUXTRZTIK-UHFFFAOYSA-N CC1=C(SC(C)C(=O)O)C(=O)c2ccccc2C1=O chembl_34 4.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +JWLUHHUZVYFGSO-UHFFFAOYSA-N CC(SC1=CC(=O)c2ccccc2C1=O)C(=O)Nc1cccc2ccccc12 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +IMROUCNHAFGXPE-USZFVNFHSA-N COc1ccc(C[C@@H]2[C@H](OC(=O)N3CCN(C)CC3)[C@@H](O)CN2C(=O)c2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XDXIMRIGULSUCL-DNNYKULVSA-N COc1ccc(C[C@@H]2[C@H](OC(=O)NC3CCN(Cc4ccccc4)CC3)[C@@H](O)CN2C(=O)c2cc(-c3ccc(Cl)cc3)oc2C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JTRGWAQDIPKDLT-FVIDNIPMSA-N COc1ccc(C[C@@H]2[C@H](OC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)[C@@H](O)CN2C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UTEMCUTWDFVNEF-VZDZYFQOSA-N COC1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 chembl_34 3.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +QJEUUTZXDKIZOC-UHFFFAOYSA-N O=C1CSc2c3c(c4ccccc4c2O1)OC(=O)CS3 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +NHRZEWNQIFSXGE-UHFFFAOYSA-N O=C(CSC1=CC(=O)c2ccccc2C1=O)Nc1ccccc1 chembl_34 4.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +RPJQNRKXPAGGHP-UHFFFAOYSA-N Cc1ccccc1NC(=O)CSC1=CC(=O)c2ccccc2C1=O chembl_34 4.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +ITWMBPQOQAWALO-UHFFFAOYSA-N COc1ccc(NC(=O)CSC2=CC(=O)c3ccccc3C2=O)cc1 chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +OGPPKCPKSMFJIR-UHFFFAOYSA-N COc1ccccc1NC(=O)CSC1=CC(=O)c2ccccc2C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +RQLUVJBGFRVFRR-UHFFFAOYSA-N O=C(CSC1=CC(=O)c2ccccc2C1=O)Nc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 gram-positive +DFMRVQSRDUAHJW-UHFFFAOYSA-N O=C(CSC1=CC(=O)c2ccccc2C1=O)Nc1cccc2ccccc12 chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +NHBBXXYJZAXYLT-UHFFFAOYSA-N CC(SC1=CC(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1 chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +OUFIZXDVAUZHEC-UHFFFAOYSA-N CC(SC1=CC(=O)c2ccccc2C1=O)C(=O)O chembl_34 4.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +IUTROTSQBNUBKF-UHFFFAOYSA-N COc1ccc(NC(=O)C(C)SC2=CC(=O)c3ccccc3C2=O)cc1 chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +OHRPMYOEZRGWOV-UHFFFAOYSA-N COc1ccccc1NC(=O)C(C)SC1=CC(=O)c2ccccc2C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +NGSMLHUNNFKPFM-UHFFFAOYSA-N CC(SC1=C(O)C(=O)c2ccccc2C1=O)C(=O)O chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +VZOWOPPZTDCMCP-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(=O)o1 chembl_34 2.0 1.0 [] [] ['Alkaloids'] gram-positive +UYKKEDVNKAAHKO-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3CCNCC3)cc2)c(=O)o1 chembl_34 1.0 1.0 [] [] ['Alkaloids'] gram-positive +IHFLVXATGWSAIO-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3CCN(C(C)=O)CC3)cc2)c(=O)o1 chembl_34 3.0 2.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +BAMHGZPZJXFPJI-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3cccc4ccccc34)cc2)c(=O)o1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XMWLPMHCGNQENP-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3sccc3C=O)cc2)c(=O)o1 chembl_34 3.0 1.0 [] [] ['Alkaloids'] gram-positive +DNFDAKBOZDHWTI-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3CCN(C(=O)CO)CC3)cc2)c(=O)o1 chembl_34 3.0 2.0 [] [] [] gram-positive +DCHHKRWTAQQXAG-UHFFFAOYSA-N COc1cc(NC(=N)N)ccc1-c1ccc(-c2ccc(NC(=N)N)cc2OC)n1C chembl_34 5.0 [] [] ['Alkaloids'] fungi +NDDIWZSPHDZJBB-UHFFFAOYSA-N Cc1cc(NC(=N)N)ccc1-c1ccc(-c2ccc(NC(=N)N)cc2C)n1C chembl_34 6.0 [] [] ['Alkaloids'] fungi +RBRMDJHYQWJCGO-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3sccc3CN3CCOCC3)cc2)c(=O)o1 chembl_34 2.0 [] [] [] gram-positive +KUTSQFHGXNYYAQ-UHFFFAOYSA-N Cn1c(-c2ccc(NC(=N)N)cc2Cl)ccc1-c1ccc(NC(=N)N)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +XMLVCDPQBVXIAL-UHFFFAOYSA-N Cn1c(-c2ccc(N=C(N)N)c(C(F)(F)F)c2)ccc1-c1ccc(N=C(N)N)c(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HSCSFMPVWPZNRA-UHFFFAOYSA-N Cn1c(-c2ccc(F)c(NC(=N)N)c2)ccc1-c1ccc(F)c(N[N+](=N)N)c1 chembl_34 5.0 fungi +NQISVIPAJPJSLZ-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(Cl)s3)cc2)c(=O)o1 chembl_34 4.0 2.0 [] [] ['Alkaloids'] gram-positive +LGAIWOSOHAIQJF-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3=CCOCC3)cc2)c(=O)o1 chembl_34 4.0 2.0 [] [] [] gram-positive +YPYLUOWCJBSUQS-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3=CCSCC3)cc2)c(=O)o1 chembl_34 3.0 1.0 [] [] [] gram-positive +POZZJMFBTPJULY-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3=CC[S+]([O-])CC3)cc2)c(=O)o1 chembl_34 3.0 3.0 gram-positive +JUHSYBZYZWJBBU-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3=CCS(=O)(=O)CC3)cc2)c(=O)o1 chembl_34 3.0 2.0 [] [] [] gram-positive +AREOBCVLIBLKNE-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2)c(=O)o1 chembl_34 2.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +KXRYABQEZMCHPG-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3=CCNCC3)cc2)c(=O)o1 chembl_34 2.0 2.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +IRVPNTZOAIMKRW-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3=CCN(C(C)=O)CC3)cc2)c(=O)o1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +CPHAETVLHGBYJX-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3=CCN(C(=O)CO)CC3)cc2)c(=O)o1 chembl_34 4.0 3.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +VERPLRDQDKOALI-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)c(=O)o1 chembl_34 2.0 1.0 [] [] ['Alkaloids'] gram-positive +XFMOFZMRXFBQKC-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(C3CCOCC3)cc2)c(=O)o1 chembl_34 3.0 1.0 [] [] [] gram-positive +JCZIXVZWIUPUNL-BCUIYNNISA-N CC(=O)NC[C@H]1CN(c2ccc(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)O)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZRDBSBKCOLZXMM-UUIJZJDISA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)O)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PXLOZRJYERMRLK-BCUIYNNISA-N CC(=O)NC[C@H]1CN(c2ccc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c(F)c2)C(=O)O1 chembl_34 5.0 4.5 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DIXGDJOXPHDDFY-UUIJZJDISA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c(F)c2)C(=O)O1 chembl_34 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YPJUKYUNFIRENT-PVTKRXDGSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@@H](O)[C@@H]4C3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OONSKQALMXTOGJ-SCRDCRAPSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C[C@H]4C[C@H]4C3)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KFPUXCCTXJOGNM-LOWVWBTDSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@H]4C[C@H]4C3)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DCECNCXSZIFOFC-UUIJZJDISA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(N)=O)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KDKHQGPZQGVDRQ-BCUIYNNISA-N CNC(=O)[C@H]1[C@@H]2CN(c3c(F)cc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)C[C@@H]21 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YZMWTSQHQNLYBM-SZOQZIPDSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)N(C)C)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SLGHZDKVDYWVTJ-PSHVLCQKSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)NOCc3ccccc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHYKUFIRDJKUHO-UUIJZJDISA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)NO)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AOKPBEAVBOQMRX-BCUIYNNISA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4NC=O)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YJYDUOYDIYDGPB-SZOQZIPDSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4NC(C)=O)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JRESRMYRDCOEOI-APNQJHFZSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4NC(=O)CO)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ABTJULHPAOOKMS-BCUIYNNISA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4NS(C)(=O)=O)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XSEZNBCOTLUZLH-LXGFNABISA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4NC(=O)Nc3ccccc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RZKUBZQPNAUKQX-SZOQZIPDSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)Nc3nccs3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IQGCINJIIZYPAF-ZGPJWRFFSA-N COc1ccc(NC(=O)[C@H]2[C@@H]3CN(c4c(F)cc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)C[C@@H]32)cn1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YFCOMBAKMJMZQW-MIALQEHNSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)NCc3ccco3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ASCREZWRIPVJFN-LXGFNABISA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)NCc3ccccn3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IWQMEQBWYRMFST-NRVIRDBHSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)Nc3ccc4c(c3)OCO4)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WVTOKNRKCBMTLY-UYAYXHRUSA-N N[C@@H]1[C@H]2CN(c3c(F)cc(N4C[C@H](CNC(=O)CC5CC5)OC4=O)cc3F)C[C@@H]12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MQBPDTDXPADJOF-PVTKRXDGSA-N CCC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VVTCUQJKXSERPM-QISWUMQESA-N N[C@@H]1[C@H]2CN(c3c(F)cc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)C[C@@H]12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BWUFQXKSBHWDTB-QISWUMQESA-N N[C@@H]1[C@H]2CN(c3c(F)cc(N4C[C@H](CNC(=O)C(Cl)Cl)OC4=O)cc3F)C[C@@H]12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +URCKKNFBTXNDKX-PVTKRXDGSA-N CCC(=O)NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)O)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OVJJKGPTBIUVBU-QISWUMQESA-N O=C(NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)O)c(F)c2)C(=O)O1)C(F)F chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PHYDHQZWDZPZOE-QISWUMQESA-N O=C(NC[C@H]1CN(c2cc(F)c(N3C[C@@H]4[C@H](C3)[C@H]4C(=O)O)c(F)c2)C(=O)O1)C(Cl)Cl chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZVBDQYPTAGWXLK-UHFFFAOYSA-N CCOC(=O)c1[nH]nc2c(O)c3ccccc3c(O)c12 chembl_34 5.0 5.0 5.0 [] [] [] fungi +JHYNFTZWBJKHSN-UHFFFAOYSA-N CCOC(=O)c1[nH]nc2c1C(=O)c1ccccc1C2=O chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DRGFTQCXDKDILD-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1n[nH]c2C(=O)NNc1ccccc1 chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IKECBCUNVMBDAM-UHFFFAOYSA-N NNC(=O)c1[nH]nc2c(O)c3ccccc3c(O)c12 chembl_34 5.0 [] [] ['Polyketides'] fungi +LHICGSDLDQRSFH-UHFFFAOYSA-N O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1[nH]nc2c(O)c3ccccc3c(O)c12 chembl_34 5.0 fungi +PGSGXFIBDSJMEV-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1n[nH]c2C(=O)NCCO chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +XLVGTTYJQRDDKT-UHFFFAOYSA-N C=CCNC(=O)c1[nH]nc2c1C(=O)c1ccccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +DINZQQQPENKSFZ-UHFFFAOYSA-N CNC(=O)c1[nH]nc2c1C(=O)c1ccccc1C2=O chembl_34 5.0 4.0 [] [] [] gram-negative +VJDVORCCRYTYRE-UHFFFAOYSA-N Cn1cc(-c2ccc(Cl)cc2)c(C(c2ccccc2)n2ccnc2)c1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +JZPSHINULHRCBT-UHFFFAOYSA-N CCn1cc(-c2ccc(Cl)cc2)c(C(c2ccccc2)n2ccnc2)c1 chembl_34 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +FQEUXWBTSJUDJF-UHFFFAOYSA-N CCCn1cc(-c2ccc(Cl)cc2)c(C(c2ccccc2)n2ccnc2)c1 chembl_34 8.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ZXLRNMQDJALOBD-UHFFFAOYSA-N Clc1ccc(-c2cn(CC3CC3)cc2C(c2ccccc2)n2ccnc2)cc1 chembl_34 7.5 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +QSZFONROKILZDE-UHFFFAOYSA-N C=Cn1cc(-c2ccc(Cl)cc2)c(C(c2ccccc2)n2ccnc2)c1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +YPDXECRNRFNNQV-UHFFFAOYSA-N C=CCn1cc(-c2ccc(Cl)cc2)c(C(c2ccccc2)n2ccnc2)c1 chembl_34 7.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ULJRYPHSNIZEHZ-UHFFFAOYSA-N CC(C)=CCn1cc(-c2ccc(Cl)cc2)c(C(c2ccccc2)n2ccnc2)c1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +LDZRGHHQXWOXDD-ACCUITESSA-N COC(=O)/C=C/n1cc(-c2ccc(Cl)cc2)c(C(c2ccccc2)n2ccnc2)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OWCFAXVLGXIOQO-UHFFFAOYSA-N Clc1ccc(-c2cn(-c3ccccc3)cc2C(c2ccccc2)n2ccnc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AUYHCOARTNHOGP-UHFFFAOYSA-N Cn1cc(-c2ccc(Cl)cc2Cl)c(C(c2ccccc2)N2C=CNC2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CYONRLZAGZQLEC-UHFFFAOYSA-N CCn1cc(-c2ccc(Cl)cc2Cl)c(C(c2ccccc2)n2ccnc2)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BKAGEDZBILNZHR-UHFFFAOYSA-N Cn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OFUNZKRKGDGTFJ-UHFFFAOYSA-N CCn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +GOIJKKQZIHTWJK-UHFFFAOYSA-N CCCn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +VVMFLLNLNDQQEU-UHFFFAOYSA-N C=CCn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YUSXDIAJMZXZSW-UHFFFAOYSA-N COC(Cn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1)OC chembl_34 6.0 [] [] ['Alkaloids'] fungi +FUGSXPGNPCJSFO-UHFFFAOYSA-N Cn1cc(-c2ccccc2Cl)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WSUYIJLFIMCFOX-UHFFFAOYSA-N Cn1cc(-c2ccc(Cl)cc2Cl)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyrrole alkaloids'] ['Proline alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +UCHZYJOXNDGCCF-UHFFFAOYSA-N CCn1cc(-c2ccc(Cl)cc2Cl)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +CIBUYESLSNIXEW-UHFFFAOYSA-N C=CCn1cc(-c2ccc(Cl)cc2Cl)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +PHIHTFFSOKZWGQ-UHFFFAOYSA-N Cc1ccc(C(c2cn(C)cc2-c2ccc(Cl)c(Cl)c2)n2ccnc2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +QXVLNLCAKWSGDD-UHFFFAOYSA-N CCn1cc(-c2ccc(Cl)c(Cl)c2)c(C(c2ccc(C)cc2)n2ccnc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DEKRDBRWCDKYAG-UHFFFAOYSA-N Cn1cc(-c2ccc(-n3cccc3)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 5.5 [] ['Proline alkaloids'] ['Alkaloids'] fungi +JMNHBCQWFJFBQW-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]cc2-c2cccc3ccccc23)n2ccnc2)c(Cl)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +CHNKNGSGNRZHCK-UHFFFAOYSA-N Cn1cc(-c2cccc3ccccc23)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OGUXNYIWVMPLKT-UHFFFAOYSA-N CCn1cc(-c2cccc3ccccc23)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JUXBXTDPLFNOCQ-YWOIOTBYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WIFOPRFVQIVWTB-YBVIJTQESA-N C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.N=C(N)NCCC[C@H](N)C(=O)O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JYJTVFIEFKZWCJ-JTQLQIEISA-N C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JBQCXZPSPJCSAR-NSHDSACASA-N COC(=O)c1cn2c3c(c(N4CCC(O)CC4)c(F)cc3c1=O)CC[C@@H]2C chembl_34 2.5 [] [] ['Alkaloids'] gram-positive +NRSWZCQVWWFZRH-LBPRGKRZSA-N COC(=O)COC(=O)c1cn2c3c(c(N4CCC(O)CC4)c(F)cc3c1=O)CC[C@@H]2C chembl_34 2.0 [] [] ['Alkaloids'] gram-positive +PQNYDWSERAYRMN-ZDUSSCGKSA-N CCOC(=O)COC(=O)c1cn2c3c(c(N4CCC(O)CC4)c(F)cc3c1=O)CC[C@@H]2C chembl_34 2.5 [] [] ['Alkaloids'] gram-positive +OYORAZNUHPMAPC-INIZCTEOSA-N C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCCC4)cn1c23 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +SZNAVXMTQBFNLG-KRWDZBQOSA-N C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCCCC4)cn1c23 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +YJMRRTWBZHZTGT-INIZCTEOSA-N C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCNCC4)cn1c23 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +MCYZPKCEPJWSOX-INIZCTEOSA-N C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OCCN4CCOCC4)cn1c23 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ARYVWAUDWVPWDE-HNNXBMFYSA-N C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OC4CCN(C)CC4)cn1c23 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +LCIPCDFXTLRRKZ-ZDUSSCGKSA-N C[C@H]1CCc2c(N3CCC(OC(=O)C(C)(C)C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +YSPKUVUCXBJMDA-ORAYPTAESA-N C[C@H]1CCc2c(N3CCC(OC(=O)[C@H](N)CCCN=C(N)N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +CMSAIPTYNKJLPC-VCUOZSJQSA-N C[C@H]1CCc2c(N3CCC(OC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O=C(O)C(F)(F)F chembl_34 4.0 gram-positive +RSXWRRWTQZOTNO-LNMSQIGESA-N C[C@H]1CCc2c(N3CCC(OC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O=C(O)C(F)(F)F chembl_34 3.5 gram-positive +RKEHZBCJPSNRNQ-HGYBYCJESA-N CO[C@@H]1[C@H](OC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3CC[C@@H]5C)CC2)O[C@@H](CO)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LOKNULPKOOTYQU-PPHPATTJSA-M C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[Na+] chembl_34 8.0 gram-positive +ZBFSKOXHRYHTHF-PPHPATTJSA-M C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[K+] chembl_34 8.0 gram-positive +QIEVSTUIYZYGCN-PTKYJSHISA-N C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.NCCCC[C@H](N)C(=O)O chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +HYZOLQQTFAWQDZ-HSFRFRSPSA-N C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.N=C(N)NCCC[C@H](N)C(=O)O.O.O.O.O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JYJTVFIEFKZWCJ-UHFFFAOYSA-N CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, coadd_03_01-02-2020, spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +PHTUWOFTASUVSY-GYFDLHCKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccccc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 5.0 gram-positive +NQRQIWQPKLDGCG-PBHMPTJCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cccnc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 6.0 gram-positive +OQQFVYBNXYBBJT-FBAQJXCFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cccs2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 5.0 gram-positive +AHYCCRKYXFRSHS-NUWZDZSJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3ccccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 6.0 gram-positive +XZEXMUXIFMQRGK-GPCVZFJPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3c(F)cccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 6.0 gram-positive +MTBGWWWGUQELEB-RUJDRQFZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3c(OC)cccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 6.0 gram-positive +XZAALRNRYPELIE-NRZVZKSDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 5.0 gram-positive +FMXLAHXEENTTHH-LKWSNGJZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3cccs3)cc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 6.0 6.0 gram-positive +TZYJFKUZRXLSEB-FXTMRLDMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3ccccn3)cc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 6.0 gram-positive +FJYRRWFGALLYHX-DBNCYFHOSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2cnc3c(F)cccc3c2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 5.0 gram-positive +OYSXXUOWRTXTJQ-NOYPCPCSSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#Cc2ccc(-c3nnn(C)n3)s2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 5.0 gram-positive +XXOHFVYEEWBISE-UCJBUPNUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCCc2ccc(-c3cccs3)cc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 6.5 5.0 gram-positive +OAQRLTOHSHNOMV-MAQAYDNWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OCC#CCCc2ccc(-c3ccccn3)cc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C chembl_34 7.0 6.0 gram-positive +UNITXRAYZDCKIU-DJKKODMXSA-N O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MYOXIVVMXFXRIM-LVSXPEEVSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(/C(C)=N/NC(=O)c2ccncc2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DJKUZPSHMRUNKK-UHFFFAOYSA-N CC(NNC(=O)c1ccncc1)c1ccccc1F chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OVJNGQLXMSFBPS-LICLKQGHSA-N C/C(=N\NC(=O)c1ccncc1)c1ccc(F)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZLEMXOIQMAPRJI-UHFFFAOYSA-O N#CC[n+]1ccc(C(=O)NNCC(F)(F)F)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +CJIHNFZPBJDXFS-UHFFFAOYSA-O N#CC[n+]1ccc(C(=O)NNCc2ccccc2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +KAMGXDIVVBAQKM-NXZKLJRZSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](O)CNCCNCCN[C@@H](O)CO[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.25 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +JRZHOPDVWBHMNW-VATDRTJJSA-N CCN(CCCCCN(CC)[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +PAISWOKUKCRBGW-SYAKOJAWSA-N CN(CCCCCCN(C)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +UGWOJHJVMSBPDW-JIBGYSTASA-N CN(CCCCN(C)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N)C[C@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OPLIOTTZNBMZFQ-OPNZCUEQSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@@H](O)CNCCCCNC[C@@H](O)CO[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +RKAKPPQQBLXMIA-RCCVUITISA-N NC[C@@H]1C[C@H](O)[C@@H](N)[C@H](O[C@H]2[C@H](O)[C@@H](OC[C@@H](O)CNCCCNC[C@@H](O)CO[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](N)C[C@@H]2N)O1 chembl_34, spark 5.5 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +FSSQXVNPIDPHTP-NOEBVXKFSA-N CN(CCCCN(C)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N)[C@@H](N)C[C@H]1N)C[C@H](O)CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CN)C[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1N chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +IWAFUUSFZQQPEP-VYIMPSRXSA-N NC[C@@H]1C[C@H](O)[C@@H](N)[C@H](O[C@H]2[C@H](O)[C@@H](OC[C@@H](O)CNCCCCNC[C@@H](O)CO[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](N)C[C@@H]2N)O1 chembl_34, spark 5.0 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +CQKIPNKRSZJRHN-UNRXCCOBSA-N NC[C@@H]1C[C@H](O)[C@@H](N)[C@H](O[C@H]2[C@H](O)[C@@H](OC[C@@H](O)CN[C@H]3CC[C@H](NC[C@@H](O)CO[C@@H]4[C@@H](O)[C@H](O[C@H]5O[C@H](CN)[C@@H](O)C[C@H]5N)[C@@H](N)C[C@H]4N)CC3)[C@H](N)C[C@@H]2N)O1 chembl_34, spark 5.0 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +ICRNKEXLASOIQC-PJCRZWEQSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](O)CN3CC4CC3CN4C[C@@H](O)CO[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 4.25 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +DJYNSSUGELVPQO-MQRMUUJHSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](O)CN3CCN(C[C@@H](O)CO[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)CC3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +BPNOYOISFANDRV-ZBEKOZNMSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](O)CN3CCCN(C[C@@H](O)CO[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)CC3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +UHMZAZUCWWYHNO-ODCPGUPBSA-N CCN(CCCN(CC)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NVTAOQRIEMRLHK-ZWHIGZPUSA-N CN(CCCCN(C)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.5 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +YKHRSHHAFRNIID-FSFIUSLDSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](O)CN[C@H]3CC[C@H](NC[C@@H](O)CO[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)CC3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 5.25 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +PCOIIGSQZYWBLI-MQRMUUJHSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](O)CNCCCCNC[C@@H](O)CO[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.5 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JUQMFFDMMVBRRQ-LJTVSTMQSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@H](O)CNCCCCCN[C@@H](O)CO[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OXPOSZXXGJBLCM-YEJXKQKISA-N O=C(N[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LSHVYAFMTMFKBA-TZIWHRDSSA-N O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 chembl_34, spark 4.0 4.5 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +OXPOSZXXGJBLCM-LRTDBIEQSA-N O=C(N[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 chembl_34 4.5 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MCPZSJIOSDLPKH-UHFFFAOYSA-N Clc1nc(-c2ccco2)c2ncn(Cc3ccc(Cl)c(Cl)c3)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZXEVLLUICKAWHZ-UHFFFAOYSA-N Clc1cccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YDVPNIQNBVBKBA-UHFFFAOYSA-N Fc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DQGKJCPKGGIVPG-UHFFFAOYSA-N Cc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SJKOQMCAHSJMCS-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1 chembl_34, spark 4.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +VJPXOLQWRJFUSN-UHFFFAOYSA-N COc1cccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +PUGOHCVWGKOEQJ-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BPAGQWGEGAMCGN-FSUXWZPCSA-N NCC1CCC(N)C(OC2C(N)CC(NC(=O)[C@H](N)CCCN=C(N)N)C(C3OC(CO)C(O)C(N)C3O)C2O)O1 chembl_34 5.0 4.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +JLWDMABQFVIFPX-FSUXWZPCSA-N NCC1CCC(N)C(OC2C(N)CC(NC(=O)[C@H](N)CCC/N=C(/N)N[N+](=O)[O-])C(C3OC(CO)C(O)C(N)C3O)C2O)O1 chembl_34 5.0 4.0 4.0 gram-positive +KYKBWLWACHUDRW-UHFFFAOYSA-N NCC1CCC(N)C(OC2C(N)CC(NC(=O)CCCN=C(N)N)C(C3OC(CO)C(O)C(N)C3O)C2O)O1 chembl_34 5.5 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +NGAASWSXRQKIFQ-LPMOHPDMSA-M CC1=CCC[C@H](C)[C@@]1(C)CC/C(C)=C/CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21.[Cl-] chembl_34 6.0 4.5 5.5 6.0 gram-positive +IQZWKGWOBPJWMX-IOSLPCCCSA-N Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 chembl_34 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +IKRFJTPPXGEQET-UHFFFAOYSA-N Clc1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PWJCIXJCGZCANX-UHFFFAOYSA-N Clc1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LZBZRQSKZURRMK-UHFFFAOYSA-N Clc1cccc(Cn2cnc3c(-c4ccco4)ncnc32)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AKEJNRTXIHPPLR-UHFFFAOYSA-N Clc1ccc(Cn2cnc3c(-c4ccco4)ncnc32)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZJWNHKNAMDHZFA-UHFFFAOYSA-N Fc1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UFIYIDGAIHFXEG-UHFFFAOYSA-N Fc1ccccc1Cn1cnc2c(-c3ccco3)ncnc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HKVJBMMDPRTQBP-UHFFFAOYSA-N Cc1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZZYHBLYOOXRFQY-UHFFFAOYSA-N CC(C)(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XPTANGNGNVEMAB-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +UBQKLLVIBWOBRC-UHFFFAOYSA-N COc1cccc(Cn2cnc3c(-c4ccco4)ncnc32)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UKKCHPHFVLOYPO-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BAZLXJNOGZUWME-UHFFFAOYSA-N CCOc1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BOYJJUQMKQTGCC-UHFFFAOYSA-N c1ccc(COc2ccc(Cn3cnc4c(-c5ccco5)ncnc43)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QNHJWTYPFMRDOZ-UHFFFAOYSA-N CSc1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XFJPBABGYLXHCM-UHFFFAOYSA-N CN(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UOLSTMHRNKRFFR-LBPRGKRZSA-N C[C@@H](c1ccccc1)n1cnc2c(-c3ccco3)ncnc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UOLSTMHRNKRFFR-GFCCVEGCSA-N C[C@H](c1ccccc1)n1cnc2c(-c3ccco3)ncnc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AHVPMNOYJIMSQU-UHFFFAOYSA-N Clc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MVASHEBPVLGXKN-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(I)cc1)C2=O chembl_34 4.5 [] [] ['Polyketides'] fungi +SFMONESJDGWRSO-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(C)cc1)C2=O chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +SSHMGRJMCCCLBN-UHFFFAOYSA-N Cc1ccc(NC2=CC(=O)c3sc(CO)cc3C2=O)cc1 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +BLLYJIFPAAGPOO-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(OC)cc1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +SUHXBTGTGOFZPK-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(O)cc1)C2=O chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +VRFIFRVNFLIWQQ-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(C(F)(F)F)cc1)C2=O chembl_34 4.5 [] ['Naphthalenes'] ['Polyketides'] fungi +GOUVLWMLYOCZQC-UHFFFAOYSA-N O=C1C(Nc2ccccc2)=CC(=O)c2sc(CO)cc21 chembl_34 5.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +YVSCRIZXVLPWJZ-UHFFFAOYSA-N O=C1C(Nc2ccc(F)cc2)=CC(=O)c2sc(CO)cc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +GIFUSTIHQPBVFJ-UHFFFAOYSA-N O=C1C(Nc2ccc(Cl)cc2)=CC(=O)c2sc(CO)cc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +NKUNMVHRTUTZTG-UHFFFAOYSA-N O=C1C(Nc2ccc(Br)cc2)=CC(=O)c2sc(CO)cc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +OFYRPUWRZVPUKQ-UHFFFAOYSA-N O=C1C(Nc2ccc(I)cc2)=CC(=O)c2sc(CO)cc21 chembl_34 5.0 [] ['Naphthalenes'] ['Polyketides'] fungi +ZWNVODQVXCRNRF-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccccc1)C2=O chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +BREIIANULOPSAA-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(F)cc1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +ZMCQEPSUBZDSIW-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(Cl)cc1)C2=O chembl_34 4.5 [] [] ['Polyketides'] fungi +RHWDWXIIVFZOCS-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(Br)cc1)C2=O chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +OAJQVADBJVGRDQ-IHWYPQMZSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C\F)CC1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +OAJQVADBJVGRDQ-NSCUHMNNSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C/F)CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +AYLBCUKRYLCKCA-IHWYPQMZSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(/C=C\F)c3c2F)CC1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +AYLBCUKRYLCKCA-NSCUHMNNSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(/C=C/F)c3c2F)CC1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +YEXNGUDFUMXDKQ-ARJAWSKDSA-N COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(/C=C\F)c12 chembl_34 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YEXNGUDFUMXDKQ-ONEGZZNKSA-N COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(/C=C/F)c12 chembl_34 4.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZFJVJVDQRNKOLC-RQOWECAXSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C\F)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +ZFJVJVDQRNKOLC-DUXPYHPUSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3/C=C/F)C1 chembl_34 5.5 6.5 [] [] ['Alkaloids'] gram-negative +ZCPCVTOYQOSLQU-RQOWECAXSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(/C=C\F)c3c2F)C1 chembl_34 6.5 6.5 [] [] ['Alkaloids'] gram-positive +ZCPCVTOYQOSLQU-DUXPYHPUSA-N NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(/C=C/F)c3c2F)C1 chembl_34 5.5 6.5 [] [] ['Alkaloids'] gram-negative +PRJLJFRZRAXVSC-HYXAFXHYSA-N COc1c(N2CCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(/C=C\F)c12 chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PRJLJFRZRAXVSC-HWKANZROSA-N COc1c(N2CCC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(/C=C/F)c12 chembl_34 5.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RGDULSNRJMHGOZ-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(F)(F)F)CC1.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GIRYYMIXEYOCMF-UHFFFAOYSA-N NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(F)(F)F)C1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +FBHITSWCIBSYNP-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +GLVFCTZZBQJACP-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C)CC1 chembl_34 5.5 6.5 [] [] ['Alkaloids'] gram-negative +DSIHRDLMQDCLBO-UHFFFAOYSA-N O=C1C(Nc2ccccc2)=C(Cl)C(=O)c2sc(CO)cc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +SQZSRKLAXOYGTN-UHFFFAOYSA-N O=C1C(Nc2ccc(F)cc2)=C(Cl)C(=O)c2sc(CO)cc21 chembl_34 5.5 [] [] ['Polyketides'] fungi +MWYDDJSEHUCCJU-UHFFFAOYSA-N O=C1C(Nc2ccc(Cl)cc2)=C(Cl)C(=O)c2sc(CO)cc21 chembl_34 6.0 [] [] ['Polyketides'] fungi +ISNUPNOIAAACBH-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(C(F)(F)F)cc1)C2=O chembl_34 5.0 [] ['Naphthalenes'] ['Polyketides'] fungi +CDEFDUUDYARYNU-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(O)cc1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +KNJLXCPCOOCTDY-UHFFFAOYSA-N COc1ccc(NC2=CC(=O)c3sc(CO)cc3C2=O)cc1 chembl_34 5.0 [] ['Naphthalenes'] ['Polyketides'] fungi +WKOXTWHIEVBTPV-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(OC)cc1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +JVQIUSMKYASJSM-UHFFFAOYSA-N O=C1C(Nc2ccc(C(F)(F)F)cc2)=CC(=O)c2sc(CO)cc21 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +PNTPSSVBDIWYBU-UHFFFAOYSA-N O=C1C(Nc2ccc(O)cc2)=CC(=O)c2sc(CO)cc21 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +WDOIJGVKHQYWLK-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccccc1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +JMSSOGGYGPRQHE-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(F)cc1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +WGESXQGMCGSZOK-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(Cl)cc1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +OYIOZZOXZMUDIF-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(Br)cc1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +BFSUFLUIHLGEIO-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(I)cc1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +GFNMUNGILIDOPQ-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(C)cc1)C2=O chembl_34 5.0 [] ['Naphthalenes'] ['Polyketides'] fungi +SJDVETJOYHKOMQ-GGCWYYBZSA-N COCC(Cn1ccnc1)SC(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DXRGYHPRFLVOIN-XXJBTOPZSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCCN=C(N)N)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 5.5 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SDKMAQBGWDHOLI-VIFPVBQESA-N CC(=O)NC[C@H]1CN(c2ccc([N+](=O)[O-])c(F)c2)C(=O)O1 chembl_34 4.0 gram-positive +CMCALFGDXUKTDD-HZKDBXJRSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCC(=O)O)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BAWPYVHQVSXYLC-USGHXRBBSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCCC(=O)O)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BPCITZNVELKATJ-DAGKLCSBSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SC(CC(=O)O)C(=O)O)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DNBKALZBULDZBQ-JCWXNVJJSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCC(N)C(=O)O)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YQASQGQGVKEXCX-KLKCGYQASA-N CCN(CC)CCS(=O)(=O)C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DKCASLBJLDDESQ-ZNTBMRBZSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCC(NC(C)=O)C(=O)O)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SDRTYEIVXCPIEE-USGHXRBBSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCCc4nnn[nH]4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZATYHMOVEWAZIS-FONOZERJSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SC[C@@H]4NC(=O)NC4=O)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CDNSOQKROYGFNN-KARAPOPNSA-M CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCCS(=O)(=O)[O-])C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2.[Na+] chembl_34 5.0 gram-positive +DSDLQRZNZQDACR-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(NO)cc2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DRVGHJAIYMLPQP-KARAPOPNSA-M CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCCP(=O)([O-])O)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2.[Na+] chembl_34 6.0 gram-positive +NILUUDIUMNKDLT-JHQVAHSZSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCCN(C)C)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PJHDXEVNWHSPKK-KLKCGYQASA-N CCN(CC)CCSC(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UFFYJIXGRZFPGB-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(N=O)cc2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AGNZZGZSFUBYGO-WKXIYHTJSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SC4CN5CCC4C5)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JHIKFOISFAQTJQ-USASTZQGSA-N CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FRVCKAXBTQNWLC-NRNCYKJXSA-N CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC45CC6CC(CC(C6)C4)C5)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UVGYCQXPOSFIRR-YGYSXSSWSA-N CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OEMKMEQIWAYZLK-OJGHJDIESA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(C(N)=O)S(=O)(=O)C4C5CCN4CC5)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WZTWDGDLFSEYJI-YTMUDPNQSA-N CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCCCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RWFDKJBPMLNBSI-GAZOPBORSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OCNCOFVKDQFANE-TZTOBIOISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC45CC6CC(CC(C6)C4)C5)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XKWPBIASMUIIBM-WWFYJZOYSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VOFPBJDQSHQQJR-IXHNYTLZSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCCCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UNHIEZLHSPXYHK-NRPXKLMPSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OFEOXCAMFIOCQJ-QYNSWOOFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC45CC6CC(CC(C6)C4)C5)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KVLKGDAAMPFAML-FNKKTKCNSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IZIDRPQSGAMIKD-RZCNHCINSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCCCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HGEGTOMWVNFYED-DLACBDATSA-N CO/C(C)=C1/NC(=O)C([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(SCCc4cnccn4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GLNYEWYLDMFYFM-UHFFFAOYSA-N COc1ccc(NC2=C(Cl)C(=O)c3sc(CO)cc3C2=O)cc1 chembl_34 5.0 [] [] ['Polyketides'] fungi +ULAJGFCTPDOWCH-UHFFFAOYSA-N O=C1C(Nc2ccc(O)cc2)=C(Cl)C(=O)c2sc(CO)cc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +KIJLLXDLEKQEFT-UHFFFAOYSA-N O=C1C(Nc2ccc(C(F)(F)F)cc2)=C(Cl)C(=O)c2sc(CO)cc21 chembl_34 4.5 [] ['Naphthalenes'] ['Polyketides'] fungi +OHZILUZXMIARQL-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +MDDMLUWINYCMKA-UHFFFAOYSA-N O=C1C=CC(=O)c2sc(CO)cc21 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +VDTBVOVZTPWWGM-UHFFFAOYSA-N O=C1C(Nc2ccc(Br)cc2)=C(Cl)C(=O)c2sc(CO)cc21 chembl_34 5.0 [] [] ['Polyketides'] fungi +ZTNOVQILYQAREE-UHFFFAOYSA-N O=C1C(Nc2ccc(I)cc2)=C(Cl)C(=O)c2sc(CO)cc21 chembl_34 5.0 [] [] ['Polyketides'] fungi +WCHMIJRSUKDAGK-UHFFFAOYSA-N Cc1ccc(NC2=C(Cl)C(=O)c3sc(CO)cc3C2=O)cc1 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +DZBMWOJXZNLVRL-UHFFFAOYSA-N O=C(Nc1cccc(O)c1C(=O)O)c1ccc(Br)c(Oc2ccccc2)c1 chembl_34 4.0 6.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KKXSDSWMIHFYQS-UHFFFAOYSA-N O=C(Nc1cccc(O)c1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1 chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LYGLLKADVYBLRX-BMRLTVDZSA-N CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SYMPGYRNHRWYLO-URVRVHRTSA-N CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KVDKBSYSPOAMJO-NSERLKAQSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VJWXRQQGUKCJAH-HPCFDFDBSA-N CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NUAQIRUAZSJTAI-TYIWBIPUSA-N CC(C)C[C@@H](N)C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)C(O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZKQNQQCDDANZFH-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC=CCO3)cc2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SGFMVDXUBSTUSC-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC(C)=C(C)CO3)cc2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YZPWBONBTJOWMC-JCYILVPMSA-N CC(=O)NC[C@H]1CN(c2ccc(N3OC4C=CC3CC4)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MCLOWEHGFJTWGS-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCCN3C(C)=O)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VLWSZXKMSLLCLR-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCCCN3C(C)=O)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RVEFAAZYCCRAHK-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC=N3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HEBBKELEUNRABM-SEFCODLZSA-N CCC(CC)N[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VFMJNAFXNYSAMI-DWZBURITSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(F)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CHFHJMLJXUKYFU-CCINSKIOSA-N CCCN(CCC)[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(OC)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YJQBTAPBKAMYMB-SNWSWLDFSA-N C/C=C/CN(C/C=C/C)[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(OC)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DQEVHYCZPNYHBZ-HSWUNDNDSA-N C/C=C/CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(OC)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UBASFWCWGLPHLI-ZJAICCTASA-N CCCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(Cl)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LIVXPTPTEDDDBP-LJBWQWJZSA-N CCCN(CCC)[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(Cl)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HZAUGSCENIEUST-DWZBURITSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(Cl)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HVVDUPLNHVLLOD-RHOFKQRNSA-N CCC(CC)N[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(-c4ccccc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WVYBAOPLWDAOJJ-YORVDLNKSA-N CCCN(CCC)[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(-c4ccccc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YJEISFBQEDXPJN-HRUWAQDLSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(-c4ccccc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YRQHCKBHEVUWNO-BNXKLUCISA-N CCCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@](C)(Nc3ccc(-c4ccccc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ODXVEWMNKRGUQD-UHFFFAOYSA-N CSc1ccc(-c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DWNZNGNUFUEXBS-UHFFFAOYSA-N COc1cc(-c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2)cc(OC)c1OC chembl_34 2.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZWUQWORHUUAHKO-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)cc2)c(=O)o1 chembl_34 1.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VSONPMDBWIOMCW-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccccn3)cc2)c(=O)o1 chembl_34 3.0 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FTHGMJDGWQFFHS-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccsc3)cc2)c(=O)o1 chembl_34 5.0 2.0 [] [] ['Alkaloids'] gram-positive +BYYYPPXWGDDDEM-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c(=O)o1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PTVNQERQEYWGEP-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3cccc(N)c3)cc2)c(=O)o1 chembl_34 4.0 3.0 [] [] [] gram-positive +NTPHMKGXIXZNOT-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3cc(C)cs3)cc2)c(=O)o1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZZLULWWBXQFNNH-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3cccnc3)cc2)c(=O)o1 chembl_34 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NIPQCXLXRBDZNE-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3sccc3CO)cc2)c(=O)o1 chembl_34 4.0 1.0 [] [] ['Alkaloids'] gram-positive +NCJHRWKWYLKBIU-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c(=O)o1 chembl_34 5.0 gram-positive +GJXCMZGMVBHCER-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccncc3)cc2)c(=O)o1 chembl_34 4.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KPQBMVZINFNMIP-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(C)nc3)cc2)c(=O)o1 chembl_34 4.0 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QJMRXVIDJMNXSF-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(=O)o1 chembl_34 4.0 [] [] [] gram-positive +TZFAPOLNJLPMFY-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(C#N)cc3)cc2)c(=O)o1 chembl_34 4.0 2.0 gram-positive +KZCVVAGPJKQXCR-NSHDSACASA-N N=C(S)NC[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1 chembl_34, spark 7.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WZZHQVMFYICQIO-ZDUSSCGKSA-N O=C1O[C@@H](CN/C(S)=N/CCO)CN1c1ccc(-n2nnc3ccccc32)c(F)c1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AHAQLAMEKJXGOL-UHFFFAOYSA-N COC(=O)c1ccc(-c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +FKRJOVNPEIHLOK-LBPRGKRZSA-N CO/C(S)=N/C[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1 chembl_34, spark 6.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PKQSMWUNYUFIOF-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c(=O)o1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GFJLCACQFXCNBK-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3cncc(C(=O)O)c3)cc2)c(=O)o1 chembl_34 1.0 1.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SMAOGTCCLSRSDI-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3cccc(C(=O)O)c3)cc2)c(=O)o1 chembl_34 2.0 2.0 [] [] [] gram-positive +BLXWGHJCRZZSGE-LBPRGKRZSA-N COC(=O)c1ccc2c(c1)nnn2-c1ccc(N2C[C@H](C/N=C(/N)S)OC2=O)cc1F chembl_34, spark 7.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QKJSGXSGUAXFGE-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2)c(=O)o1 chembl_34 1.0 1.0 [] [] [] gram-positive +FTOBVYJNCWTZKF-ZDUSSCGKSA-N COC(=O)c1ccc2c(c1)nnn2-c1ccc(N2C[C@H](C/N=C(\S)OC)OC2=O)cc1F chembl_34, spark 7.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PLUHQDYPIMVUPB-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(F)cc3)cc2)c(=O)o1 chembl_34 5.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DAOIYBJOESMNEI-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3cncnc3)cc2)c(=O)o1 chembl_34 4.0 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LUKMHOGHQZBYGH-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(F)cc3F)cc2)c(=O)o1 chembl_34 4.0 2.0 [] [] [] gram-positive +FDZKFNCLKOZDQL-UHFFFAOYSA-N COc1c(F)c(N2CCC2)nc2ncc(C(=O)O)c(O)c12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GCOYLDQFAYMWMW-UHFFFAOYSA-N COc1c(F)c(N2CCCC2)nc2ncc(C(=O)O)c(O)c12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OARQCTFZUAWQIJ-UHFFFAOYSA-N COc1c(F)c(N2CCC(N)C2)nc2ncc(C(=O)O)c(O)c12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JIAARFQNESFXBL-UHFFFAOYSA-N O=C(O)c1cnc2nc(N3CCC3)c(F)c(O)c2c1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IZQNVNZIVCRJJT-UHFFFAOYSA-N O=C(O)c1cnc2nc(N3CCCC3)c(F)c(O)c2c1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XAWJDIYBTYGUKW-UHFFFAOYSA-N NC1CCN(c2nc3ncc(C(=O)O)c(O)c3c(O)c2F)C1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZAPWPWMECVRGAK-UHFFFAOYSA-N O=C(O)c1cnc2nc(N3CCC3)c(F)cc2c1O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +USROEZMPECUNII-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c(=O)o1 chembl_34 2.0 1.0 [] [] [] gram-positive +RPVPLBFILZPJES-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc[nH]3)cc2)c(=O)o1 chembl_34 2.0 [] [] ['Alkaloids'] gram-positive +XEFBIXCYMBOXKA-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(Cl)cc3)cc2)c(=O)o1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZLCSWSSLDTVGMH-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(O)cc3)cc2)c(=O)o1 chembl_34 3.0 2.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +SKTVVRMZIBTWKT-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ncn(C)n3)cc2)c(=O)o1 chembl_34 2.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YWNBPZHUQJYKFB-UHFFFAOYSA-N COc1ccccc1-c1ccc(-c2cn(CNC(C)=O)oc2=O)cc1 chembl_34 3.0 1.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YYESXLSXQZFANF-UHFFFAOYSA-N COc1cccc(-c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2)c1 chembl_34 4.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +QXGVGCSDBJVNOZ-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(C(C)=O)cc3)cc2)c(=O)o1 chembl_34 4.0 2.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VWCVIPWWDJQQQT-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3c(C)noc3C)cc2)c(=O)o1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +YSDUZXIWUVLNJC-UHFFFAOYSA-N COc1ccc(-c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2)c(OC)c1 chembl_34 3.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +NZYLEIXGFPOLML-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3cncs3)cc2)c(=O)o1 chembl_34 3.0 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GUKWFCBOCOSLJI-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccco3)cc2)c(=O)o1 chembl_34 3.0 2.0 [] [] [] gram-positive +LQTQLPDJEIJWSY-ZHACJKMWSA-N CC(=O)NCn1cc(-c2ccc(-c3ccc(/C=C/[N+](=O)[O-])cc3)cc2)c(=O)o1 chembl_34 4.0 2.0 gram-positive +FJSBSLBKUWOMSR-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3ccoc3)cc2)c(=O)o1 chembl_34 4.0 2.0 [] [] [] gram-positive +WDGWTWRDBFHZLJ-UHFFFAOYSA-N CC(=O)NCn1cc(-c2ccc(-c3cccs3)cc2)c(=O)o1 chembl_34 4.0 3.0 [] [] [] gram-positive +OWRZMKOTFZUMOL-UHFFFAOYSA-N COc1ccc(-c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2)cc1OC chembl_34 4.0 1.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +LZATWBMIJPRFJJ-XBXARRHUSA-N Clc1cccc(-n2nc(C3CCNCC3)cc2/C=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c1 chembl_34, spark 5.5 4.5 [] [] ['Alkaloids'] gram-positive +QFUADDPYSYIBQI-GQCTYLIASA-N Clc1cccc(-n2nc(C3CCNCC3)cc2/C=C/c2ccc(Cl)c(Cl)c2)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ODUVFLMOLYFEOE-AATRIKPKSA-N Clc1cccc(-n2nc(C3CCNCC3)cc2/C=C/c2cc3cc(Cl)ccc3[nH]2)c1 chembl_34, spark 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JIYGFUOFCCDVIL-ORCRQEGFSA-N Clc1ccc(COc2ccc(/C=C/c3cc(C4CCNCC4)[nH]n3)cc2)cc1Cl chembl_34, spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +JMCYYKZNNHPCQP-SNAWJCMRSA-N Clc1cccc(Cl)c1/C=C/c1cc(C2CCNCC2)[nH]n1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-positive +QQVGRGGZOPNTAS-UHFFFAOYSA-N Clc1cccc(-n2nc(C3CCNCC3)cc2CCc2c(Cl)cccc2Cl)c1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +XJBYRIYWGJJJOP-UHFFFAOYSA-N Clc1cccc(-n2nc(C3CCNCC3)cc2CCc2c[nH]c3ccc(Cl)cc23)c1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +MGWAOSUWKRZXCW-UHFFFAOYSA-N Clc1cccc(Cl)c1CCc1cc(C2CCNCC2)[nH]n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OGKVEUZAJAPZGF-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccco4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OCHBKHLNDQIDND-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(C=O)o4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KGCZTNVGPRKNEH-BPDXMKQKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(/C=N/O)o4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QQSCLPPGKNFGEN-XDWZDTHNSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(/C=N/N)o4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XYGNKPXLGBABKJ-LMOVPXPDSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1.Cl chembl_34 6.0 6.0 gram-positive +GGOBOJAEHIPWMV-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(C#N)o4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +XCLISRODWKYLNB-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +BPDZKFZQZWYRRF-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +KKQMJEATQYCSNO-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])n4C)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +PWHNTOQANLCTHN-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34, spark 6.0 gram-positive +CYQJMUQWXZSZRS-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccoc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +GIGKSFXZBZIYHF-FERBBOLQSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1.Cl chembl_34 6.0 gram-positive +QJUHJINNIKCAGA-IBYPIGCZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3C)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +XPWXWIRXIBIACT-KHYOSLBOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C[C@@H](C)N(Cc4ccc([N+](=O)[O-])o4)[C@@H](C)C3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +DMCFYKUNZYWIOJ-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(N(C)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +GMILBQIIQPPVSX-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +KCYBMKLLDNNFGM-GXYOHSSGSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C[C@@H]4[C@H](C3)[C@H]4N(C)c3ccc([N+](=O)[O-])o3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +VVRDZAPRSNTTJE-XLAORIBOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C[C@@H]4[C@@H](CN(C)c5ccc([N+](=O)[O-])o5)[C@@H]4C3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +ARKMONRXUPDXOQ-PRADVTSDSA-N CC(C)C[C@@H](N)C(=O)N[C@@H]1Cc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Oc3ccc([N+](=O)[O-])cc3)c2O)[C@H]([C@@H](O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O.Cl chembl_34 1.0 gram-positive +PLYWESRRVWMTSB-GYVCFDEBSA-N COc1c(Oc2ccc([N+](=O)[O-])cc2)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)C(=O)O.Cl chembl_34 1.0 gram-positive +KWNYXVORZUSRJJ-OBXHHAIZSA-N CCCCCCCCCCCC(=O)NC1C(Oc2cc3cc(c2OC)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]3[C@H](O)C(=O)O)OC(CO)C(O)C1O.Cl chembl_34 1.0 gram-positive +GRTVDOWZUKLDMR-PAPQIPDJSA-N CCCCCCCCCCCC(=O)NC1C(Oc2c(Oc3ccc([N+](=O)[O-])cc3)cc3cc2Oc2ccc(cc2[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]3[C@H](O)C(=O)O)OC(CO)C(O)C1O.O=C(O)C(F)(F)F chembl_34 1.0 gram-positive +KWNYXVORZUSRJJ-XLBZLFTFSA-N CCCCCCCCCCCC(=O)NC1C(Oc2cc3cc(c2OC)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]3[C@@H](O)C(=O)O)OC(CO)C(O)C1O.Cl chembl_34 1.0 gram-positive +IGEGDLQWQPZLLT-IQBOUZBSSA-N CCCCCCCCCCCC(=O)NC1C(Oc2cc3cc(c2OC)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]3[C@@H](O)C(=O)NCCCC(=O)N[C@@H](C(=O)NCCCN(C)C)c2ccccc2)OC(CO)C(O)C1O.O=C(O)C(F)(F)F chembl_34 2.0 gram-positive +TYGWXDHBGVQZSH-ATVHPVEESA-N CC1(C)C=Cc2cccc(/C=C(/C#N)c3ccc(O)cc3)c2O1 chembl_34 5.0 gram-positive +NENDHULSOSTBDB-ZHZULCJRSA-N CC1(C)C=Cc2cc(-c3ccco3)cc(/C=C(/C#N)c3ccc(O)cc3)c2O1 chembl_34 6.0 gram-positive +MOWMHIINUAQFMU-PYTYJZOESA-N NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@H](N)C[C@H]2N)[C@@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +DVWATZHHEQTCNR-UHFFFAOYSA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +AMEQHVGTIOVADN-UHFFFAOYSA-N NCC1OC(OC2C(N)CC(N)C(OC3OCC(O)C(O)C3O)C2O)C(N)C(O)C1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +BWKXOXISDFIFJT-UHFFFAOYSA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O chembl_34, spark 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +BNIKIIVFQGYHOG-UHFFFAOYSA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1N chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +DZAUJDHDWATKSK-UHFFFAOYSA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OCCCN chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +YNDPRYMPJYXFSR-HWYSVXQXSA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OC[C@H](O)CN chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +LBYQZIJTMBTZFZ-JVPNDUBESA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OC[C@@H](N)CN chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +YNDPRYMPJYXFSR-UHFFFAOYSA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OCC(O)CN chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +LBYQZIJTMBTZFZ-HWYSVXQXSA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OC[C@H](N)CN chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +VEYKSZKIXQMQIH-UHFFFAOYSA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OCC(CN)OCC(O)CN chembl_34, spark 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +HAQXHDFABKHLQJ-UHFFFAOYSA-N CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1OCC(O)CN chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +FTISVDOYNRZHMN-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCO)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FVGLDJUYIUWVDL-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCO)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XVXBDBZBXLUWGE-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCO)c(=O)[nH]2)ccc1C chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XATIGFFAOFPKAT-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCC(O)CO)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VVJXXQZPHLTABX-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCCO)c(=O)[nH]2)ccc1C chembl_34 5.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NUPMGLYRZDFVFI-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCCCCO)c(=O)[nH]2)ccc1C chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YOIOURJZDWHVRD-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCCCCCO)c(=O)[nH]2)ccc1C chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IMDAJEOKIGAVFD-SNAWJCMRSA-N CCc1cc(Nc2cc(=O)n(C/C=C/CO)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DIEODOVDKARRFX-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CC#CCO)c(=O)[nH]2)ccc1C chembl_34 5.0 gram-positive +GGKXZYFXPIYQTG-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCOCCO)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XPRBJQVCBNNCJM-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCOCCOCCO)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RPYFCAXWQRTXBS-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCOC(C)=O)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JROMMWUBMREOHO-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCOC(C)=O)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BIKSHULDCZYIEL-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCOC(C)=O)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZKLVXXLJQMIBHV-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCOC(C)=O)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UUGQKIBDHXEZFF-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCOC)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QGAHPLAIWRVDDY-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCOC)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BUVCPAZAFJZCFH-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCOCCOC)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OBCAYFQGQAWVNJ-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCOCCOc3ccccc3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XXHQGFXAJLKZCX-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCC#N)c(=O)[nH]2)ccc1C chembl_34 5.0 gram-positive +OTRDCVSGCOBTMV-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCC#N)c(=O)[nH]2)ccc1C chembl_34 5.0 gram-positive +YUCQXFFNNZSPCB-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCC(=O)O)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RNCDLWHHNPWWJZ-UHFFFAOYSA-N CCOC(=O)CCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +MUNCSLJHAWJSEY-UHFFFAOYSA-N CCOC(=O)CCCCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZAWLMKWLNXEZJP-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CC(C)=O)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GTLADBZXUNRUKL-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCC(C)=O)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WOIXWEJBMWKXKA-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCN)c(=O)[nH]2)ccc1C.Cl chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +NQJMGPQTTFGRJM-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCN3CCOCC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QLRYQFHNVLUQHZ-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCN3CCOCC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] [] gram-positive +JXRXEQRYPRBWCO-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCCCCN3CCOCC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LLNYRVVJBOGYGP-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCOCC3)c(=O)[nH]2)ccc1C.Cl chembl_34 5.0 [] [] [] gram-positive +YTDGKAKXSJZKPA-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCN3CC=C(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YLTNZSAWERXYOE-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCN3CCN(C(=O)c4ccccc4)CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BSGIECXBWCAUPE-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCOC(=O)N3CCOCC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] [] gram-positive +GCDXLKPFAHFJDE-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCN3CCc4c([nH]c5ccc(OC)cc45)C3)c(=O)[nH]2)ccc1C chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RJMXOKSRRWLICI-UHFFFAOYSA-N CCC(=O)NCn1c(=O)cc(Nc2ccc(C)c(CC)c2)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BJCBJTXGZVZJHJ-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCNC(=O)CCl)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RTHLMFBQWDEGPL-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCNC(=O)C3CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HKGUXFRJPYFCRM-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCNS(=O)(=O)c3ccc(C)cc3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AZLWFGCESPITIT-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCNS(=O)(=O)c3cccs3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KWFZJAYBVBNUNX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCc5ccccc5)s4)CC3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RARRSJRHSFKDMS-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCc5ccc([N+](=O)[O-])cc5)s4)CC3)cc21 chembl_34 6.0 4.0 gram-positive +JCRDYYDUZKRRIU-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCc5ccccc5)s4)CC3)c(F)cc2c1=O chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +YVFNNFNFAXGYNF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCc5ccc([N+](=O)[O-])cc5)s4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 gram-positive +QOZGYBFEIOHQSF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5ccccc5)s4)CC3)cc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NQMMGHXNEFLXMD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5ccccc5[N+](=O)[O-])s4)CC3)cc21 chembl_34 5.0 4.0 gram-positive +ZEGLXKDQDSFROO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5cccc([N+](=O)[O-])c5)s4)CC3)cc21 chembl_34 4.0 gram-positive +BTDHZPHBWANBNA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(S(=O)(=O)Cc5ccc([N+](=O)[O-])cc5)s4)CC3)cc21 chembl_34 4.0 gram-positive +OHZAURAPJLHLKF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(S(=O)(=O)Cc5ccccc5)s4)CC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +INIKFHLPIWOLAV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(S(=O)(=O)Cc5ccccc5[N+](=O)[O-])s4)CC3)c(F)cc2c1=O chembl_34 6.0 5.5 gram-positive +VPXJZXOVHUENIB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(S(=O)(=O)Cc5cccc([N+](=O)[O-])c5)s4)CC3)c(F)cc2c1=O chembl_34 6.0 5.0 gram-positive +LCMKMWJHYZNDRL-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(S(=O)(=O)Cc5ccc([N+](=O)[O-])cc5)s4)CC3)c(F)cc2c1=O chembl_34 6.0 4.0 gram-positive +BSGOOMKPFNFHLB-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N)n2)cc1OC chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +BKKOWAACPGKWTM-UHFFFAOYSA-N COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WCUCEUNNJFUYDX-UHFFFAOYSA-N CN1CCN(c2nc(-c3ccccc3)cc(-c3ccc(O)cc3)n2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NGQZSRWPHUHNGB-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCN(C)CC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KPDDEOPHKITGNF-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCN(C)CC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NQRJIDFQBGJEFM-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCN(C)CC3)n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JLXPIGAOUFXBQI-UHFFFAOYSA-N COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CCN(C)CC3)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NNYVVVRDJZRVBT-UHFFFAOYSA-N Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PGASCZDSKXBCMJ-UHFFFAOYSA-N COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CCN(Cc4ccccc4)CC3)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZNCSNNAOFHIHHT-UHFFFAOYSA-N Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BFRZOAUMTWSUCI-UHFFFAOYSA-N Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WOBIYGLPXLXUBD-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCCC3)n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NHUJHQXNMLSOFN-UHFFFAOYSA-N COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CCCC3)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LZBUNVKDSYQTBV-UHFFFAOYSA-N Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCCCC3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OWPIMKBBBNBLSJ-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCCCC3)n2)cc1OC chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VPIMDKWAVNNGKQ-UHFFFAOYSA-N COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CCCCC3)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OBDUUEITYHUFCW-UHFFFAOYSA-N O=C(c1nc(-c2c[nH]c3ccccc23)c[nH]1)c1c[nH]c2ccccc12 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +RMAWSNVDVKZXDX-UHFFFAOYSA-N O=C(c1ncc(-c2c[nH]c3cc(Br)ccc23)[nH]1)c1c[nH]c2ccccc12 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YHGQVXFIJGWOFP-UHFFFAOYSA-N O=C(c1nc(-c2c[nH]c3cc(Br)ccc23)c[nH]1)c1c[nH]c2cc(O)ccc12 chembl_34 5.0 ['Imidazole alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +LJVUNJVGWMVCQH-SFHVURJKSA-N O=C1N[C@H](c2c[nH]c3cc(Br)ccc23)CN=C1c1c[nH]c2cc(Br)ccc12 chembl_34 6.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WQWGKDGEXNWWHH-RTBURBONSA-N O=C1N[C@@H](c2c[nH]c3cc(Br)ccc23)CN[C@@H]1c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MYXLDFYXMNSXDR-SFHVURJKSA-N O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N=C1c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +PEYZIVLALWLEEG-SFHVURJKSA-N O=C1N[C@H](c2c[nH]c3cc(Br)ccc23)CN=C1c1c[nH]c2ccccc12 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FGNFMNKARKPBGP-SFHVURJKSA-N O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N=C1c1c[nH]c2ccccc12 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +NPJICTMALKLTFW-OFUAXYCQSA-N CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34, spark 4.0 4.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +WFBGBZCCLBHDHG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCc5ccccc5[N+](=O)[O-])s4)CC3)cc21 chembl_34 5.0 4.5 gram-positive +XKCXKGKYMSECIO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCc5cccc([N+](=O)[O-])c5)s4)CC3)cc21 chembl_34 6.0 5.0 gram-positive +RXXIKDICWDAKNS-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCc5ccccc5[N+](=O)[O-])s4)CC3)c(F)cc2c1=O chembl_34 6.0 5.0 gram-positive +RLCXPWUPPWBLBE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCc5cccc([N+](=O)[O-])c5)s4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 gram-positive +OWMJPBVELHTRER-UHFFFAOYSA-N O=C(c1ccc(OCc2ccccc2)cc1)C1CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NFUCXOAZGFSXJR-UHFFFAOYSA-N COc1ccc(COc2ccc(C(=O)C3CC3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GVSFLMJSVNBMMP-UHFFFAOYSA-N COc1ccc(COc2ccc(C(=O)C3CC3)cc2)cc1OC chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RFTCGKCBAVIHRY-UHFFFAOYSA-N O=C(c1ccc(OCc2ccc(F)cc2)cc1)C1CC1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QJCRARWREQMRFU-UHFFFAOYSA-N O=C(c1ccc(OCCc2ccco2)cc1)C1CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CPOYVOUKEBQLLN-UHFFFAOYSA-N O=C(c1ccc(OCc2cccnc2)cc1)C1CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CUZMTUCUCREJFD-UHFFFAOYSA-N O=C(c1ccc(OCc2ccncc2)cc1)C1CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GVYVEVHQOIIQBN-UHFFFAOYSA-N O=C(c1ccc(OCc2ccccc2Cl)cc1)C1CC1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WKWUOPSQDKBPPV-UHFFFAOYSA-N O=C(c1ccc(OCc2ccc(Cl)cc2)cc1)C1CC1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UGEYTIIEQRDJTH-UHFFFAOYSA-N O=C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C1CC1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FDELZVIUMOWGIZ-UHFFFAOYSA-N O=C(c1ccc(OCC2CCCC2)cc1)C1CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WEGPYBSCAYNGQH-UHFFFAOYSA-N OC(c1ccc(OCc2ccccc2)cc1)C1CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IDFOHUBGIDPGEX-UHFFFAOYSA-N COc1ccc(COc2ccc(C(O)C3CC3)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FXZPNOLNCNDXEL-UHFFFAOYSA-N COc1ccc(COc2ccc(C(O)C3CC3)cc2)cc1OC chembl_34 6.0 [] [] [] acid-fast +ZKMOPOIQXQWJOQ-UHFFFAOYSA-N OC(c1ccc(OCc2ccc(F)cc2)cc1)C1CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GFCPRIVUTJEJRV-UHFFFAOYSA-N OC(c1ccc(OCC2CCCC2)cc1)C1CC1 chembl_34 5.5 [] [] [] acid-fast +ANPJWOCHLYWWSR-UHFFFAOYSA-N c1ccc(COc2ccc(CC3CC3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OEFFCSWNIBGWQO-UHFFFAOYSA-N COc1ccc(COc2ccc(CC3CC3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NOXDUNPQYUBUMS-UHFFFAOYSA-N COc1ccc(COc2ccc(CC3CC3)cc2)cc1OC chembl_34 5.0 [] [] [] acid-fast +SGNAVCPNTWIDJL-UHFFFAOYSA-N Fc1ccc(COc2ccc(CC3CC3)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +SWMYCMWWXJTNMF-UHFFFAOYSA-N c1coc(CCOc2ccc(CC3CC3)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZWBOIWJPDVUYHV-UHFFFAOYSA-N c1cncc(COc2ccc(CC3CC3)cc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DKZFOLWEJZIHBU-UHFFFAOYSA-N Fc1ccc(COc2ccc(C(OCC3CC3)C3CC3)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +REJKALRSHUBPIT-CSKARUKUSA-N C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1C(=O)O chembl_34 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GWLCCOWVBUEMSV-UHFFFAOYSA-N CSC(Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)O chembl_34 4.0 [] [] [] gram-positive +VQMJHDNTUPGGBI-UHFFFAOYSA-N Oc1ccc(-c2cc(-c3ccccc3)nc(NCCCN3CCOCC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YPJNAQIHVIVPIW-UHFFFAOYSA-N CCN(CC)CCCC(C)Nc1nc(-c2ccc(O)cc2)cc(-c2cc(OC)ccc2OC)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BMFOEHHMRCTSLU-UHFFFAOYSA-N CCN(CC)CCCC(C)Nc1nc(-c2ccc(O)cc2)cc(-c2ccc(OC)c(OC)c2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KBZVHGLVTYLEEG-UHFFFAOYSA-N CCN(CC)CCCC(C)Nc1nc(-c2ccc(O)cc2)cc(-c2ccc(OC)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BNUZEQUWGAJINO-UHFFFAOYSA-N CCN(CC)CCCC(C)Nc1nc(-c2ccccc2)cc(-c2ccc(O)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XWNPZAWPFADIQP-UHFFFAOYSA-N COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(NCCCn3ccnc3)n2)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +PJAWFHCWRYYJTA-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCn3ccnc3)n2)cc1OC chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +BZVCOBRIACBOLN-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCn3ccnc3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LLBGWGAGOKJWSH-UHFFFAOYSA-N Oc1ccc(-c2cc(-c3ccccc3)nc(NCCCn3ccnc3)n2)cc1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +CSVKLVVCIQSTAA-UHFFFAOYSA-N COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(NCCCN3CCOCC3)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OYXUZOAXMJROLV-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCN3CCOCC3)n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OCOWWYUOWJMQJT-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCN3CCOCC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SBQQELYOMCGKNM-UHFFFAOYSA-N CN1C(=O)CSc2ccc(C(O)Cn3ccnc3)cc21 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SAAVAMVWOQJINW-UHFFFAOYSA-N CCCCOC1Oc2ccc(C(Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O chembl_34 4.5 [] [] ['Alkaloids'] fungi +CYFLQOJDVLORDZ-UHFFFAOYSA-N CCCCOC1Oc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O chembl_34 4.5 [] [] ['Alkaloids'] fungi +SHDNPMOOETUSNS-UHFFFAOYSA-N CCCCC1Oc2ccc(C(Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +INBAERDBJQHCOV-UHFFFAOYSA-N CCCCC1Oc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +YWSXPTSTTCVWOH-UHFFFAOYSA-N CCCCOC1Sc2ccc(C(Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc2N(C)C1=O chembl_34 5.5 [] [] ['Alkaloids'] fungi +GYPDRBBZPZEGBL-UHFFFAOYSA-N CCCCOC1Sc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ZJLBQRKEHPQZFP-UHFFFAOYSA-N CCCCC1Sc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AERIWQVVWFRXIH-UHFFFAOYSA-N CN1C(=O)COc2ccc(C(Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc21 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HLJVMSAWSSKSFC-UHFFFAOYSA-N CN1C(=O)COc2ccc(C(O)Cn3ccnc3)cc21 chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KAVVAOMJOKJIGQ-UHFFFAOYSA-N CN1C(=O)CSc2ccc(C(Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc21 chembl_34 5.0 [] ['Histidine alkaloids'] ['Alkaloids'] fungi +LMJUEFYURLWRJX-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC3CO3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RXDSOYOPVSNCMS-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CNC3CCCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 6.0 [] [] [] acid-fast +UKMGJYUOWHBOTN-UHFFFAOYSA-N CN1CCN(CC(O)COc2ccc(C(c3ccc(OCC(O)CN4CCN(C)CC4)cc3)c3cc4ccccc4c4ccccc34)cc2)CC1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +JOALWWNFUFOTTQ-UHFFFAOYSA-N OC(CNC1CCCCC1)COc1ccc(C(c2ccc(OCC(O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +ADGSCFWBRFHBMB-UHFFFAOYSA-N OC(COc1ccc(C(c2ccc(OCC(O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCC1 chembl_34 5.0 [] [] [] acid-fast +ZLFYLYMXBQDSTJ-UHFFFAOYSA-N OC(COc1ccc(C(c2ccc(OCC(O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCCC1 chembl_34 5.0 [] [] [] acid-fast +RDOHASXHDLRQHK-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +TVNPJKSUPYBRDK-UHFFFAOYSA-N CCN(CC)CC(O)COc1ccc(C(c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PFTOPROBKUKIKJ-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +YAWPPIAPUSJCAG-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CN3CCN(Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +AZMYTHBVRWQUGM-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CN3CCN(C)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SBEGDLREJOJLEK-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CN3CCOCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +XDOIMIZZQWWCOC-UHFFFAOYSA-N CCCCNCC(O)COc1ccc(C(c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +SUQABIZZBICTRV-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CNC3CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +FVJRHPMFFOVSGB-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +BYWCUHYSGAJWGZ-GXDHUFHOSA-N COC(=O)C/N=C1\C=C(O)c2ccccc2C1=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +WNMKVDOQTGURMS-ATVHPVEESA-N COC(=O)C(CCSC)/N=C1/C(=O)c2ccccc2C(O)=C1O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +XDSOOITYDQVRGW-UHFFFAOYSA-N O=C1C(=O)c2ccccc2C(O)=C1Sc1ncc[nH]1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +NOPBLAFYQGSFRM-GHRIWEEISA-N COC(=O)C(CCSC)/N=C1\C=C(O)c2ccccc2C1=O chembl_34 5.0 5.0 5.0 [] [] [] fungi +ISQYIDREBRAVJM-QGOAFFKASA-N COC(=O)C(CC(C)C)/N=C1\C=C(O)c2ccccc2C1=O chembl_34 5.0 5.0 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +WRIVYKREPHMYDN-GDNBJRDFSA-N COC(=O)C(C)/N=C1/C(=O)c2ccccc2C(O)=C1O chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +KITUGJWDYMTPOU-UHFFFAOYSA-N CC(C)N(C1=CC(=O)c2c(O)ccc(O)c2C1=O)C(C)C chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +IGZFWDJKGAALMW-UVTDQMKNSA-N COC(=O)C/N=C1/C(=O)c2ccccc2C(O)=C1O chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +OYAATUYIUINKCE-RVDMUPIBSA-N COC(=O)C(C)/N=C1\C=C(O)c2ccccc2C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +UKVDYTNLMZLKTO-UHFFFAOYSA-N CC(C)N(C1=C(O)C(=O)c2ccccc2C1=O)C(C)C chembl_34 4.0 ['Naphthoquinones', 'Phenylalanine-derived alkaloids'] ['Naphthalenes', 'Pseudoalkaloids'] ['Alkaloids', 'Polyketides'] gram-negative +CUHHRSIVXUZHPG-GNVQSUKOSA-N CCOC(=O)c1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VMANPEZLMXNTKS-WMMMYUQOSA-N Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3F)/c(=N/c3ccc(C(F)(F)F)cc3)oc12 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +LUEXQLJNLCCUML-OHYPFYFLSA-N COc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MCQHZNPLIDMSNS-GNVQSUKOSA-N COc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(Cl)c(Cl)c2)c(OC)c1 chembl_34 4.5 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GXCOLIXQPNXNFU-BXVZCJGGSA-N COc1cc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C(N)=O)cc2)cc(OC)c1 chembl_34 4.5 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UWDUDKMAHWPECS-OLFWJLLRSA-N COc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(Cl)c(Cl)c2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +LONJPBCGMKFJNB-WCTVFOPTSA-N CCc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc3c(c2)OCO3)cc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +DKDDAORDNOSCKD-NJMFHTGSSA-N Cc1ccc2nc(-c3ccc(/N=c4\oc5c(C)ncc(CO)c5cc4C(=O)Nc4ccccc4)c(-c4ccccc4)c3)sc2c1 chembl_34 4.5 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DYJYUJFWIOIXAO-WCTVFOPTSA-N CCc1ccccc1/N=c1\oc2c(C)ncc(CO)c2cc1C(=O)Nc1ccc(C)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CZDJDYOHMVKZBX-COOPMVRXSA-N Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(Br)cc2)cc1 chembl_34 5.0 4.0 5.0 [] [] [] fungi +LFNLPMCUJBKUGU-COOPMVRXSA-N Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2cccc(Cl)c2)cc1 chembl_34 4.5 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WFAWMZUZLOQEPA-COOPMVRXSA-N Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccccc2I)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UMUMNRBBQOIUQP-FVDSYPCUSA-N COc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(C)cc2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GAWJFMAKAVNPCJ-MEIHLTSWSA-N Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(Oc3ccccc3)cc2)cc1 chembl_34 4.0 4.0 5.0 [] [] [] fungi +BVDSAFLUKCZYGM-FVDSYPCUSA-N COc1ccccc1/N=c1\oc2c(C)ncc(CO)c2cc1C(=O)Nc1ccc(C)cc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +QSXIGSINKGKHOM-OLFWJLLRSA-N Cc1ccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(Cl)c(Cl)c2)cc1 chembl_34 4.5 4.0 5.0 [] [] [] fungi +FPJANFZEFYYUEO-COOPMVRXSA-N Cc1cccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2cccc(Cl)c2)c1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HGDQYBVRYDWQJR-WCTVFOPTSA-N COc1cc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cccc(C)c2)cc(OC)c1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +WDNKHWOVZWEHSH-WCTVFOPTSA-N CCOc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cccc(C)c2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UZLPKXXUHVHYGN-FVDSYPCUSA-N Cc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cccc(C)c2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KVZQNTJQKLLIQT-WCTVFOPTSA-N COc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cccc(C)c2)c(OC)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BXPOORAECZKDNU-WCTVFOPTSA-N COc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cccc(C)c2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KGCYGNAOPLLXAN-WCTVFOPTSA-N Cc1cccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccc(C)c(C)c2)c1 chembl_34 4.5 5.0 5.0 [] [] [] fungi +CZMRBDAWNSMQQN-PNHLSOANSA-N Cc1cccc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N\c2ccccc2)c1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +HQMOLDNDOXVREJ-RFBIWTDZSA-N Cc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2C)c1 chembl_34 4.5 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZCMDRWBGERNDPU-SGEDCAFJSA-N Cc1cc(C)cc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2C)c1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RCLIGAVIOYDCKR-SGEDCAFJSA-N Cc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2C)cc1C chembl_34 4.5 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QMOAUAOZCHZMBH-FVDSYPCUSA-N COc1cc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2)cc(OC)c1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UQQVJDBJZAZGAI-FVDSYPCUSA-N CCc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2)c1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JVCOIPXPOLTKTN-PNHLSOANSA-N Cc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VXGYRAAJYROOBR-BVNFUTIRSA-N Cc1ccc2nc(-c3ccc(/N=c4\oc5c(C)ncc(CO)c5cc4C(=O)Nc4ccccc4)cc3)sc2c1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GSCIBKZIVJJIKK-OVXWJCGASA-N Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3)/c(=N/c3ccc(Oc4ccccc4)cc3)oc12 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IRCQNNXDZKUBBE-PNHLSOANSA-N Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3)/c(=N/c3ccc4c(c3)OCO4)oc12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NTONOYOFSCMDSV-FVDSYPCUSA-N CCc1ccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccccc2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PQJDJVXVZUWULZ-RWEWTDSWSA-N Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3)/c(=N/c3ccccc3)oc12 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WSRLWSPFIOAYST-UHFFFAOYSA-N CC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +AMWJWNGZJFBVCS-UHFFFAOYSA-N CCCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C chembl_34 7.0 6.0 [] [] [] gram-positive +MRDXVQBPXMMSSC-PDGQHHTCSA-N O=C1O/C(=C\c2cccc3ccccc23)C(O)=C1c1cccc(C(F)(F)F)c1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +BXJDPNRRIXDAGP-WQRHYEAKSA-N O=C1O/C(=C\c2ccc3ccccc3c2)C(O)=C1c1cccc(C(F)(F)F)c1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +LWRGTBDAKXZCGS-MTJSOVHGSA-N Cc1cc(/C=C2\OC(O)=C(c3cccc(Cl)c3)C2=O)ccc1-c1ccccc1C(F)(F)F chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QSNNLWFQKGQYTK-NKVSQWTQSA-N Cc1cc(/C=C2\OC(O)=C(c3cc(Cl)cc(Cl)c3)C2=O)ccc1-c1ccccc1C(F)(F)F chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CZJVCOMYFVUNSH-YVNNLAQVSA-N COc1ccccc1-c1ccc(/C=C2\OC(O)=C(c3cc(Cl)cc(Cl)c3)C2=O)cc1OC chembl_34 6.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +YHYIXZONWWCTLO-YVNNLAQVSA-N Cc1ccccc1-c1ccc(/C=C2\OC(O)=C(c3cc(Cl)cc(Cl)c3)C2=O)cc1C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NUINPDIQARLPOW-NKVSQWTQSA-N COc1cc(/C=C2\OC(O)=C(c3cc(Cl)cc(Cl)c3)C2=O)ccc1-c1ccccc1C(F)(F)F chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CSKFMQQWOJPLTA-UNOMPAQXSA-N O=C1O/C(=C\c2cccc(C(F)(F)F)c2Cl)C(O)=C1c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +FGVSKOVKDDIIRG-NDENLUEZSA-N O=C1O/C(=C\c2cc(C(F)(F)F)ccc2Cl)C(O)=C1c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +GBMVMJJCKHWZES-NDENLUEZSA-N O=C1O/C(=C\c2cc(C(F)(F)F)ccc2F)C(O)=C1c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +CPXIYTXQDXGDPH-NDENLUEZSA-N O=C1O/C(=C\c2cccc(C(F)(F)F)c2)C(O)=C1c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +SLEMINBFDUIZIX-WQRHYEAKSA-N O=C1O/C(=C\c2cc(C(F)(F)F)ccc2Cl)C(O)=C1c1ccc(N2CCOCC2)c(F)c1 chembl_34 4.0 [] [] [] gram-positive +OOFCDTLXMRUUQC-SDPNRITHSA-N O=C1O/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C(O)=C1c1cc(Cl)cc(Cl)c1 chembl_34 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +ALUZDKHJNXMHQW-JAIQZWGSSA-N O=C1O/C(=C\c2ccccc2-c2ccc(Cl)c(Cl)c2)C(O)=C1c1ccc(Cl)c(Cl)c1 chembl_34 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +OVWAQPGFSBDXSP-SDPNRITHSA-N O=C1O/C(=C\c2cccc(-c3cc(Cl)cc(Cl)c3)c2)C(O)=C1c1cc(Cl)cc(Cl)c1 chembl_34 7.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +LIVPIDHBDNCBEX-ZHZULCJRSA-N O=C1O/C(=C\c2ccc(Cl)cc2)C(O)=C1c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +CSJCAKKCHFRMDN-ZHZULCJRSA-N O=C1O/C(=C\c2cccc(C(F)(F)F)c2)C(O)=C1c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +CMEWHZKNITVQQK-JLPGSUDCSA-N O=C1O/C(=C\c2ccc(-c3ccccc3)cc2)C(O)=C1c1ccc2ccccc2c1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +GEODTXXGRCEPTG-WQRHYEAKSA-N O=C1O/C(=C\c2cccc(C(F)(F)F)c2)C(O)=C1c1ccc2ccccc2c1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +SJIMUIGBOVGLRT-ULJHMMPZSA-N O=C1O/C(=C\c2ccc(-c3ccccc3)cc2)C(O)=C1c1cccc2ccccc12 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +DUYFRVAPFDBLEG-PDGQHHTCSA-N O=C1O/C(=C\c2cccc(C(F)(F)F)c2)C(O)=C1c1cccc2ccccc12 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +PLGHLEBIWUQEPR-PDGQHHTCSA-N O=C1O/C(=C\c2cccc3ccccc23)C(O)=C1c1ccc(Cl)cc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +LKJVGHZEFRVAJQ-GDNBJRDFSA-N COc1ccc(C2=C(O)O/C(=C\c3cccc(C(F)(F)F)c3)C2=O)cc1 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KUMXUKRGRLDNSS-ZROIWOOFSA-N O=C1O/C(=C\c2cccc(C(F)(F)F)c2)C(O)=C1c1ccc(Cl)cc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +RHUFELMCBIPHNT-ZROIWOOFSA-N O=C1O/C(=C\C2CCCCC2)C(O)=C1c1cccc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SDIGOEROZGCBBY-JAIQZWGSSA-N O=C1O/C(=C\c2cccc(-c3cccc(Cl)c3)c2)C(O)=C1c1cccc(Cl)c1 chembl_34 5.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +LAXPRXHGLVBEKL-PDGQHHTCSA-N O=C1O/C(=C\C2CCCCC2)C(O)=C1c1ccc2ccccc2c1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +KERDBAFWJQVAJC-UYRXBGFRSA-N COc1ccc(C2=C(O)O/C(=C\c3cccc4ccccc34)C2=O)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RAGOYPUPXAKGKH-FEIPFGSNSA-N CC[C@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O chembl_34 8.0 [] [] [] fungi +DWAARNRPFQTVRT-OFJMXISESA-N C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O chembl_34 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DWAARNRPFQTVRT-YEHIXWHBSA-N C[C@H](O)[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O chembl_34 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RAGOYPUPXAKGKH-XAKZXMRKSA-N CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O chembl_34, coadd_03_01-02-2020 7.0 6.75 [] [] [] gram-positive +RAGOYPUPXAKGKH-SUUNXRQISA-N CC[C@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O chembl_34 8.0 [] [] [] fungi +RAGOYPUPXAKGKH-GCLJMXFQSA-N CC[C@@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O chembl_34 8.0 [] [] [] fungi +DWAARNRPFQTVRT-PSPBERNGSA-N C[C@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JJKRPFWRJNHWPL-UHFFFAOYSA-N CN(C)CCCCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VHIYDZZEAZTSTG-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCCCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QBCIVMIDOWQJTE-UHFFFAOYSA-N CN1CCN(CCCCCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IKWFAVPGODFQFW-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCOCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RGSXXHQWFVYCES-UHFFFAOYSA-N CN(C)CCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WYFMWLOQWAVSBY-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCCCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OYKCJOQSFPGMPP-UHFFFAOYSA-N CN1CCN(CCCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FMAONLQXFAPFNE-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCOCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XOMHCAUGPGDGHT-UHFFFAOYSA-N CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AUNFBKIGPWRXQY-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCCCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZLXGCJYBWWEVOC-UHFFFAOYSA-N CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VRDIZNWBCLNXLW-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OHUXOKLORSENHT-CTSGYULQSA-N CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)cc1 chembl_34 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RIWSVMUYRPRWRS-HCMQUZMRSA-N CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FQAMLMUPOUBWRW-OGRDEYCXSA-N CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DQRRRTXDNZWPEN-KEXZYQTQSA-N Cc1ccccc1C(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2 chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MCSLQBKBQGOAET-DFGOKKCNSA-N CN(C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YFIMIVYYLZLJFT-UIDONMBUSA-N CN(C)c1cc(NC(=O)c2cccs2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OSDYLAHNHBLTQR-JLDRQUDXSA-N CN(C)c1cc(NC(=O)CCC2CCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UXEZABQRSZUUJE-AJCRQDKRSA-N CN(C)c1cc(NC(=O)CNC2CCCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 7.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CXGBKGIROPIGRV-MELQAVIYSA-N CN(C)CCCC(=O)Nc1cc(N(C)C)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DLUJBJXHELMLQO-MQSWWYIRSA-N CN(C)c1cc(NC(=O)CO)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JTNZRCFNDUJNID-UDHQDRSKSA-N CN(C)CC(=O)Nc1cc(N(C)C)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2 chembl_34 7.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FPZLLRFZJZRHSY-HJYUBDRYSA-N CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34, spark 7.0 6.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NOATVLJKBKPKSY-KFBBZUMUSA-N CN(C)c1cc(NS(=O)(=O)c2ccccc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BKPBLWYHQHQOQK-PHKLXEHCSA-N CN(C)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MXRQIJFAHYXQPW-UDHQDRSKSA-N CN(C)c1cc(NS(=O)(=O)c2cccs2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BZSWDLFLVNICSO-UWYKSRFTSA-N CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)s1 chembl_34 5.5 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JEUGFFMPGXEEHS-LTBFSZESSA-N CN(C)c1cc(NS(C)(=O)=O)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UVJWLIUONXIZCV-UHFFFAOYSA-N CCc1c2s[nH]c(=O)c2c(=O)n2ccc(-c3cc(C)nc(C)c3)cc12 chembl_34, spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KSKYADHIJGMLQL-UHFFFAOYSA-N CCc1c2s[nH]c(=O)c2c(=O)n2ccc(-c3ccncc3)cc12 chembl_34, spark 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MLKIIIBNUUTPGV-UHFFFAOYSA-N CCc1c2s[nH]c(=O)c2c(=O)n2ccc(N3CCNCC3)cc12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KKUKXCAEBJCOGI-UHFFFAOYSA-N CCc1c2s[nH]c(=O)c2c(=O)n2ccc(N3CCC(N(C)C)C3)cc12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YTQQCQARNXDMBC-IYSHISBPSA-N CC[C@H]1OC(=O)[C@H](C)C(O[C@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOc2ccccc2OC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 8.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KQBPIYBDJRWLHP-MZOZSDEZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCOc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 8.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YOYQDMGGQNMKAV-LMRMDJKLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCOc2ccccc2OC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VZXMKRLSIHMNRO-OOCSJUKISA-N CC[C@H]1OC(=O)[C@H](C)C(O[C@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCOc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 8.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KRUFAKMYPYRKDU-SNAXGYFXSA-N CC[C@H]1OC(=O)[C@H](C)C(O[C@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCOc2ccccc2OC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 8.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PRSRZNIJSCJPBE-DIADRLJISA-N CC[C@H]1OC(=O)[C@H](C)C(O[C@H]2C[C@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOc2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 8.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LHHOVMBAYVHGGH-ZMOGYAJESA-N CC(C)(C)c1cc(/C=N/N=C(\N)c2ccncc2)c(O)c(C(C)(C)C)c1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HHPBVRUGDZEEPD-LZYBPNLTSA-N N/C(=N\N=C\c1cc([N+](=O)[O-])ccc1O)c1ccncc1 chembl_34 5.0 gram-positive +DGTKMGOESIIREB-FRKPEAEDSA-N N/C(=N\N=C\c1cc(O)c(O)cc1O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AEWCFMGQHCQEDH-FRKPEAEDSA-N N/C(=N\N=C\c1ccc(O)c(O)c1O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OLHWWDGXSIFXGZ-VULFUBBASA-N CC(=O)Oc1c(/C=N/N=C(\N)c2ccncc2)cc(C(C)(C)C)cc1C(C)(C)C chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BUSPKMLCZFRDBF-CNHKJKLMSA-N N/C(=N\N=C\c1cc(I)cc(I)c1O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BYVGRESTQAOAGC-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCCn4c(=O)cc(Nc5ccccc5)[nH]c4=O)CC3)c(F)cc2c1=O chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QMEXXOBVLGXEIR-UHFFFAOYSA-N Cc1ccc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)cc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AZLODONDCTYFJR-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCN3CC4OCCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)C4C3)c(=O)[nH]2)ccc1C chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +MVSJSTSMTQLHJA-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCN3CC4CCCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)C4C3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CHUPOJRARUNHOV-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCN3CC4CCCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6CC)C4C3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XHSSTBPTQHSWCP-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3CO)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BSSRCWTVYSAQCP-NRFANRHFSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)C[C@@H]3C)c(=O)[nH]2)ccc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BSSRCWTVYSAQCP-OAQYLSRUSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)C[C@H]3C)c(=O)[nH]2)ccc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BSSRCWTVYSAQCP-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)ccc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CFXOKKSZPDFENA-QFIPXVFZSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C[C@@H]3C)c(=O)[nH]2)ccc1C chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +CFXOKKSZPDFENA-JOCHJYFZSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C[C@H]3C)c(=O)[nH]2)ccc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CFXOKKSZPDFENA-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3C)c(=O)[nH]2)ccc1C chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PXGPMQZETUARJW-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LYNNETNJMPHXJF-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4F)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PMOBQURWESJJCC-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C(C)(C)C)CC3)c(=O)[nH]2)ccc1C.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +TUAVKZURGLLRHQ-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HVQYHBHHDFRZEM-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4Cl)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +LGKFWTBHZUFRPF-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GAZAYHFWBIBZGV-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FMNROQLLAZZFGR-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(CC)c5c4F)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YYQUTMPTKZCVJC-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NNTJRXFQKMHWCH-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)c(=O)[nH]2)ccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +TWUMMOVNTDJLHR-UHFFFAOYSA-N C=CCc1c(N)nc(Nc2ccc(C)c(CC)c2)nc1O chembl_34 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +NMIWEWUDHBGZBU-UHFFFAOYSA-N CCc1cc(Nc2nc(N)cc(O)n2)ccc1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BUVQHAXPEQFCOV-UHFFFAOYSA-N C=CCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1O chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +NPGJLTAVIADUGZ-UHFFFAOYSA-N Oc1nc(Nc2ccc3c(c2)CCC3)nc(Cl)c1CCCc1ccccc1 chembl_34 5.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +UOHNQYCQYATDNL-UHFFFAOYSA-N C=CCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1Cl chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +MPTKCBXILJNADG-UHFFFAOYSA-N C=CCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1OC chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +DVORXKUUDUAXFC-UHFFFAOYSA-N CCc1cc(Nc2nc(O)c(CCCc3ccc(C#N)cc3OC)c(O)n2)ccc1C chembl_34 5.0 gram-positive +VYFNIFAONFAKQZ-UHFFFAOYSA-N C=CCc1c(O)nc(Nc2ccc(C)c(CC)c2)nc1O chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +DSKNOGDCBNLDJT-UHFFFAOYSA-N CCc1cc(Nc2nc(O)c(Cc3ccccc3)c(O)n2)ccc1C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ORQNWAKRVAJHLV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)nc1 chembl_34 4.0 gram-positive +NWXFXNYABHIZIU-UHFFFAOYSA-N COC(=O)c1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +FDGPENQQJQGRGW-UHFFFAOYSA-N COc1cc(C#N)ccc1OCCCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1O chembl_34 5.0 gram-positive +VCLLHBNNJIKYRV-UHFFFAOYSA-N N#Cc1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UTZJPPYHOXWXNS-UHFFFAOYSA-N COc1cc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)ccc1[N+](=O)[O-] chembl_34 5.0 gram-positive +ZZMJLUQOJIUUIE-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)cc1 chembl_34 5.0 gram-positive +BRJMSKHFEYVAAH-UHFFFAOYSA-N COc1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)nc2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RQCBDGLXRFZHPF-UHFFFAOYSA-N Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCCN1CCCCC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UTYLXIXVYYPBTE-UHFFFAOYSA-N OCCCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MPKRFPQLEXMVEM-UHFFFAOYSA-N Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCCCOc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QDDLDRPEMRIBFR-UHFFFAOYSA-N Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCCOc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +UFJNNEYFCTZRTB-UHFFFAOYSA-N Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCOc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XQXCXSAJRRDIAV-UHFFFAOYSA-N C=CCCCCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1O chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +UTBKQYDGGSAFJU-UHFFFAOYSA-N C=CCCCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1O chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +AKWSKIZOKQVEAX-UHFFFAOYSA-N C=CCCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1O chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +QXKXXLBLHIFKPN-UHFFFAOYSA-N Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KNHPRBKTWYLEJY-UHFFFAOYSA-N Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1CCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +KRNMQHILQCXFRX-UHFFFAOYSA-N Oc1nc(Nc2ccc3c(c2)CCC3)nc(O)c1Cc1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DEYPPXCICSCHKG-OTGOCXMXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SKXNCUSPLWQILP-OGBOHHMDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IQIFZCILNIVWMV-KIAJYHCGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TVOPJUVMFCPRHW-BBDOTPTBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ORKOQXUAUMSNAZ-ONHVLHDZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CAIBYLXWQMWYIG-UYUMCGRDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CSVOFVPQRXCEKD-KZNMBAAYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NBGDKMSMYDHMDC-OKPTYBHASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CC2CC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TZHWODUIFVNYFR-DYUPIXQKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CSURPHRYOOXBJC-KFBCPTONSA-N CCC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DXLUIXZDRRNZMH-HANZSGOTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AZQQTQVWHUUAMF-RLMLGJFJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YEPFWJOGKGNMKZ-CAVHBWKJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(CC)CC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-n3cccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TXYYFBXVWCTFQN-ZEMFVUFRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(CC)CC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3cccnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NBSVVJOECYGPSE-IIZRFCGOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(CC)CC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VFOYIAFCCMBANO-AIFUPJQVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3cccnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NZMQJBOCFOMAPJ-KPXHMWCUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/C=C/c2cccnc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZYMYAYOSWLKBRL-UTIXMNRWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HDUWHUNZAXEBKU-XHSIUGLVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/C=C/c2cccnc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LAAIYZGSGBWJLT-CMPPDULLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cnc(C3CC3)nc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VFSUCDAGKWAAHO-IAXILXKVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KNCCDQUNUCHTBE-SFPVUCAQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(CC)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AKJVPZYQHHMHFQ-PHETWCGFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CPCRFLYIOAPHMY-FOOYCSDNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)c2ccncc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PDINFJBNZHAPAJ-JBQRJTPFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCCC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TVADBJJRFBGZGS-DPBASGKDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(CC)CC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ABZHWRXTRYSSHZ-CALQKUCISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HZALQMUQVPSOIY-SICLICDNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NC2CCCCC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +COTFSAZYPNLBKT-MKVSYHDVSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(c5nnn(C)n5)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JKNYCWPPXATGQU-YYWXWVFPSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(c5nn[nH]n5)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 4.0 4.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VOAYRXWHGKNODK-KMANFZQXSA-N C/N=C(\NC#N)N1C[C@@H]2[C@H](C1)[C@H]2c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F chembl_34 5.0 4.5 gram-positive +AKIYIYQTSXPPDC-MKVSYHDVSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=N)NC#N)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +BCGORPZLCHXYJW-YYWXWVFPSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=N)N)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 4.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KDEPJPVBAVXIGJ-KMANFZQXSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(CCO)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XYTWHLNTJRZCSO-KMANFZQXSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(CCF)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FBXSRWOWJANGEF-ITQYTPKQSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(CCC#N)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +SGMOKRWGSCHGPG-KMANFZQXSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)C(C)(C)O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 4.5 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OHCUIJIYNGXYIW-YYWXWVFPSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)C(F)F)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XECSZBXTOKSANP-MKVSYHDVSA-N COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F chembl_34 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NVOGEKVQDAPFJT-HWLIBYHHSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)CC#N)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +LBYJXPNWWGVUFO-UJAMICLKSA-N CC(=O)NCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BJAQDZOPNRQRLI-CTNYNGJSSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)CN)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WJGTUSFPCOLOBO-YYWXWVFPSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(N)=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GOSCHYJLCJHFGV-MKVSYHDVSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C#N)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +YZUFEQFQYLHTJK-MKVSYHDVSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FLYUCDIBLFSOPS-YYWXWVFPSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CNC[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VAUPYVXYBIHXQM-BCUIYNNISA-N O=C(NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1)C1CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MZEZLIREXSLHND-KZWBYHQPSA-N CC(F)(F)C(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZTPQJQVWUBLQIA-PVTKRXDGSA-N N#CCC(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZEOFTEGBFOTCIC-KIGUWFBYSA-N O=C(CO)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IACKCJIRXLACOZ-PVTKRXDGSA-N CCC(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MJLQTTVKXAWYHM-KMANFZQXSA-N O=C(NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1)C1CCC1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IRPCNUIUFWDJPE-MKVSYHDVSA-N O=C(NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1)C1CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CDCIYNGFZHDPFW-MUYACECFSA-N CC(F)(F)C(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XMQLYLZTFKHIBI-HVOFVXBASA-N N#CCC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AZPBRBBHYNPHSM-CNXAATOLSA-N O=C(CO)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YHOIEVWWFRPRDP-HVOFVXBASA-N CCC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +YJDBDSRKPHRDRN-UUIJZJDISA-N CC(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4COC[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ILPVDZNWQCWDAI-YYWXWVFPSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4COC[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AMLLDDCSMPFAJP-CAOSSQGBSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4COC[C@@H]43)cc2)C(=O)O1 chembl_34 5.0 4.5 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YZCDYFYLKIZNFA-APNQJHFZSA-N CC(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CN(C(=O)CO)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CRJWLNAMFPOQJH-CTNYNGJSSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)CO)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HTFIWWATFHDKLR-LISAXSMJSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CN(C(=O)CO)C[C@@H]43)cc2)C(=O)O1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KPBGSBIODVPIKU-UUIJZJDISA-N CC(=O)NC[C@H]1CN(c2cc(F)c([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WKRASGVJVWTNKO-YYWXWVFPSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CVFBXHHWYDUKFE-CAOSSQGBSA-N CC(=O)NC[C@H]1CN(c2ccc([C@H]3[C@@H]4CS(=O)(=O)C[C@@H]43)cc2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IECPWNUMDGFDKC-MZJAQBGESA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34, coadd_03_01-02-2020, spark 6.0 5.0 5.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LALNXGNTENPQHG-HMRJOICASA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCCCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O chembl_34 6.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +OTEFSSQDFQPSCW-AMBOEDANSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCCCc1ccc(N=[N+]=[N-])cc1)C(=O)O chembl_34 6.0 gram-positive +XOHBVUGNYAMCPV-AMBOEDANSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCCCc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)O chembl_34 6.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QUAJAHSBROWEMW-UHFFFAOYSA-N CCOC(=O)C(C)Sc1nnc(-c2ncc([N+](=O)[O-])n2C)s1 chembl_34 5.0 acid-fast +DXPHTBRUNUJMNX-UHFFFAOYSA-N CCCCOC(=O)CCSc1nnc(-c2ccc([N+](=O)[O-])s2)s1 chembl_34 5.0 acid-fast +IILSDICAPDEZBI-UHFFFAOYSA-N CCCOC(=O)CCSc1nnc(-c2ccc([N+](=O)[O-])s2)s1 chembl_34 6.0 acid-fast +FKFQURJBNRJUHH-UHFFFAOYSA-N O=C(O)CCSc1nnc(-c2ccc([N+](=O)[O-])o2)s1 chembl_34 5.0 acid-fast +JTEHZIYLBHHNRX-UHFFFAOYSA-N CCOC(=O)C(C)S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1 chembl_34 6.0 acid-fast +UVFBAYMPNUPKNY-UHFFFAOYSA-N CCOC(=O)C(C)Sc1nnc(-c2ccc([N+](=O)[O-])s2)s1 chembl_34 5.0 acid-fast +CHUUXGCSYDHTHR-UHFFFAOYSA-N CCOC(=O)C(C)Sc1nnc(-c2ccc([N+](=O)[O-])o2)s1 chembl_34 5.0 acid-fast +LSKDTMCTTHLVRU-UFCDOCQKSA-N C=C[C@]12OC(=O)N(CCCCn3cnc4ncccc43)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VCVNLUDXIGDTIS-PHOPDOBFSA-N C=C[C@]12OC(=O)N(CCN(C)Cc3cccc(-c4cccnc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XSQRCFYNOAKOAX-YVKOSFMQSA-N C=C[C@]12OC(=O)N(CCN(C)Cc3ccnc(-c4cccnc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VOYGQUQGQIUJCP-GZMKGZMQSA-N C=C[C@]12OC(=O)N(CCN(C)Cc3ccc(-c4cccnc4)s3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UYSBOILYFRCSQP-KANUCRJUSA-N C=C[C@]12OC(=O)N(CCN(C)Cc3cnc(-c4cccnc4)s3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DPEGURDAJVUBCA-GZMKGZMQSA-N C=C[C@]12OC(=O)N(CCCCc3ccc(-c4cccnc4)s3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RBTAMLGSYMESRI-KANUCRJUSA-N C=C[C@]12OC(=O)N(CCCCc3cnc(-c4cccnc4)s3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DWEPZQVGJBYZQD-UDOKLHGBSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4cnc(OC)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JGGKWQKRUFTODB-BFUROFEVSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4cnc(C)cn4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IIKPNKISZQVMHM-PNUFFHFMSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4cnccn4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PBMYCRKTJXHESR-PNUFFHFMSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4cncnc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HXDUDVRKURMJRE-CAWMDWPLSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(OC)nc4)c3C)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 6.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BULAOTOMENJFIW-VWGUYIBOSA-N C=C[C@]12OC(=O)N(CCCCn3cc(-c4ccc(Cl)nc4)nc3C)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UOWGWPHXHHFGPT-OQANWEFGSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(N(C)C)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NVXCLWYVXLFYEM-FLMVSCTDSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(NC)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VOVJVQLKTFYBKA-JAPWZXPLSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(O)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PIRFGCSQTAJUOP-FLMVSCTDSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(OC)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UFVDHGSEXJUDNL-JAPWZXPLSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(F)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NFVMAWHVZMLQCQ-ONEFQNTISA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(C)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JSCJIVSCZQLWDC-MSAQKANOSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4cccnc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UVPDFYBWDIAQTI-BMFDUMNWSA-N C=C[C@]12OC(=O)N(CCCCn3ccc4nc(C(C)=O)ccc43)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JTXBXDJPLZAJIT-FWYGZVHJSA-N C=C[C@]12OC(=O)N(CCCCn3ccc4c(N)cccc43)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GOYNFCLGRNOSHO-YZASEEAZSA-N C=C[C@]12OC(=O)N(CCCCn3cnc4c(C)ncnc43)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QMSQLGIVKPLQBK-TWTSYANWSA-N C=C[C@]12OC(=O)N(CCCCn3cc(Cl)c4ncccc43)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JWGLPBIFPOTIFI-PNUFFHFMSA-N C=C[C@]12OC(=O)N(CCCCn3ccc4ncccc43)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WRMOTTXQHZSEAA-DSFVIKASSA-N C=C[C@]12OC(=O)N(CCCC(C)(C)n3cnc4ncccc43)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FBUJFZAKCBCRTC-UFCDOCQKSA-N C=C[C@]12OC(=O)N(CCCCn3cnc4cccnc43)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PKGAUNHKBADDQD-JAPWZXPLSA-N C=C[C@]12OC(=O)N(CCCCn3cnc(-c4ccc(Cl)nc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HPOCJZFBUYZHBB-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc4cccnc34)cc1n2C1CC1 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NEFCURATNRXWIJ-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc4ncccc34)cc1n2C1CC1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OMXVFQQUHGDGGN-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cncc4ccccc34)cc1n2C1CC1 chembl_34, spark 6.5 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MSAFVZGYTUBDIC-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cnc4ccccc4c3)cc1n2C1CC1 chembl_34, spark 6.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QWZPNYZFBDOWMD-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4ncccc4c3)cc1n2C1CC1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TUOOJOYIRPNXDT-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4cnccc4c3)cc1n2C1CC1 chembl_34, spark 7.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TZFRJVUHUNQRGD-UHFFFAOYSA-N Cn1ccc2cc(-c3cc4c(cc3F)c(=O)c3c(=O)[nH]sc3n4C3CC3)ccc21 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KIIHYLQTRPZXOO-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4[nH]ccc4c3)cc1n2C1CC1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OPJNSXZCMYVJIF-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cc4ccccc4[nH]3)cc1n2C1CC1 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FKWGLPTZAGIYTG-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc[nH]3)cc1n2C1CC1 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JWJQLQKELHKOTI-UHFFFAOYSA-N COc1ncc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c(OC)n1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +DAUKXNUSOVHBHB-UHFFFAOYSA-N COc1ncc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cn1 chembl_34, spark 6.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WHEVUBHJWLRKRR-UHFFFAOYSA-N COc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cn1 chembl_34, spark 6.5 8.0 [] [] ['Alkaloids'] gram-negative +AFNUONZFYFRLPU-UHFFFAOYSA-N COc1cncc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 6.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NAHKJYKGOJFNHP-UHFFFAOYSA-N COc1ccncc1-c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1 chembl_34, spark 6.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QSZTVRPKJCEKPM-UHFFFAOYSA-N COc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c(OC)n1 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CPWIIFYGKOXEBI-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc(C)n1 chembl_34, spark 7.5 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XWEKHFOAUICQEU-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccnc(CO)c3)cc1n2C1CC1 chembl_34, spark 5.5 7.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QGJKIWOORSAWIP-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)ccn1 chembl_34, spark 7.0 7.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PKNYPDGLXFTOPX-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cncc(C4CCCN4)c3)cc1n2C1CC1 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +JWMUMIGYFFWLMX-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cncc(C4CCCCN4)c3)cc1n2C1CC1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CELTZQLWQUANHI-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(-n4cccc4)nc3)cc1n2C1CC1 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +XTYLBWGLTSGVFN-UHFFFAOYSA-N NCc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cn1 chembl_34, spark 5.5 7.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +IDXNHRNHCGDEQR-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccnc(F)c3)cc1n2C1CC1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SPTFCGXHUVTWDV-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(F)nc3)cc1n2C1CC1 chembl_34, spark 7.0 7.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AWCHLKLUJFQCJC-UHFFFAOYSA-N Cc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cn1 chembl_34, spark 7.0 7.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XOQKPULBJQSJFY-UHFFFAOYSA-N Cc1ncccc1-c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1 chembl_34, spark 6.5 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YCKPHBNFZOGCBJ-UHFFFAOYSA-N Cc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)nc1 chembl_34, spark 5.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QNTKEMOFVQAJMA-UHFFFAOYSA-N Cc1ccnc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 5.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CBTDHPVEGFXSEZ-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cncnc3)cc1n2C1CC1 chembl_34, spark 6.5 7.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XFFNZYGEEVRMSC-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccnc3)cc1n2C1CC1 chembl_34, spark 7.0 8.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VFZIZBNICZCVCT-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccncc3)cc1n2C1CC1 chembl_34, spark 7.0 8.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +IGLVERVMCZAZHD-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccccc3)cc1n2C1CC1 chembl_34, spark 6.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VBDBVGOJRRMHMG-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc4cnccc34)cc1n2C1CC1 chembl_34, spark 8.0 7.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +YUGZZHMCYUGIFF-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4cncnc4c3)cc1n2C1CC1 chembl_34, spark 7.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RJJIYFJFDDWEDG-UHFFFAOYSA-N Cc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c(C)n1 chembl_34, spark 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BGWYQEFQCMRJGY-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccnc3F)cc1n2C1CC1 chembl_34, spark 8.0 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VGXSEFMYPYGXAQ-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cnccn3)cc1n2C1CC1 chembl_34, spark 7.0 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NRHWFMIZVWHIKX-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1 chembl_34 5.0 gram-positive +XODDPWIIYBOAAJ-UHFFFAOYSA-N CC(C)CN1CCN(c2nc(Nc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(F)c3)n2)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZYWXNFFXBKUSNU-UHFFFAOYSA-N OCCN1CCN(c2nc(Nc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(F)c3)n2)CC1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SPOMVEGBVZIORU-UHFFFAOYSA-N OCCN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZJFOKCJSDQHKEQ-UHFFFAOYSA-N CN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +YCKLWZMFVZCYMM-UHFFFAOYSA-N Fc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(F)c(F)c3)n2)cc1F chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TYTFAOQPMRDEDD-UHFFFAOYSA-N Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccccc3)n2)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +MBHZGLCJWURYFK-UHFFFAOYSA-N Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VKJGBAJNNALVAV-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 4.0 5.0 acid-fast +NBKMXMDYYHRAHT-KLFOIAIFSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCCCc2cnc3ccccc3c2)/C=C/C(C)=C/C1CO chembl_34 8.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZKGBZTXOIWIUIM-KDMVBATPSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OC/C=C\c2ccc3nccnc3c2)/C=C/C(C)=C/C1CO chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YLCIZIAHTUDQKJ-IABKIZEXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OC/C=C\c2cnc3ccccc3c2)/C=C/C(C)=C/C1CO chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YLCIZIAHTUDQKJ-YRJSRDHCSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OC/C=C/c2cnc3ccccc3c2)/C=C/C(C)=C/C1CO chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LDTMULCYEUYHNF-ANLRHFDJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/C1CO chembl_34 7.0 gram-positive +LDTMULCYEUYHNF-XIIVBACOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCC#Cc2cnc3ccccc3c2)/C=C/C(C)=C/C1CO chembl_34 7.0 gram-positive +GKBUGNTYVSNKBH-SYBNTUQESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C/C1CO chembl_34 6.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XIINMIRHUOSDMU-PAFCODQLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCc2ccccc2)/C=C/C(C)=C/C1CO chembl_34 6.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XIINMIRHUOSDMU-UMAWTYKKSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccccc2)/C=C/C(C)=C/C1CO chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NENLFQSCPYYVAX-WIBHDNPTSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCCCOc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO chembl_34 7.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WVMMMKMDEHZXBV-GWPFCSQKSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCOc2ccccc2)/C=C/C(C)=C/C1CO chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WVMMMKMDEHZXBV-ATUCKBQVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N/OCCOc2ccccc2)/C=C/C(C)=C/C1CO chembl_34 7.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AHHJRIVDJSHBOP-USNVOLDXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCCCOc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO chembl_34 8.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WGUJDBLMJBJUQU-DWACTFJQSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/C1CO chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HYTUKWMLOOQHOD-VEITYTQVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N\OCc2ccc(F)cc2)/C=C/C(C)=C/C1CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HYTUKWMLOOQHOD-UWORIJTNSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/OCc2ccc(F)cc2)/C=C/C(C)=C/C1CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SUHVDCNDFHYLFW-UOOKGLDRSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/OCCOc2ccccc2)/C=C/C(C)=C/C1CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QKCBFALBBMHGOM-JCAYSSFVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N\OCCCCc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QKCBFALBBMHGOM-FLTSZFNRSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/OCCCCc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BVGGQALHMYXTGL-FIRKGNAVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N\OCCCOc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BVGGQALHMYXTGL-AUVFAUTISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/OCCCOc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO[C@@H]1C[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 7.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XHFPCMZVOIPHCK-KUFXSCISSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/OCCCc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +IOKSGILXRWBUPB-QBJDOQHLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N\OCC(=O)N2CCN(c3ccccc3)CC2)/C=C/C(C)=C/C1CO chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LCCWHHWTKHCFCM-FMHMFXJRSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N\OCc2ccc(F)cc2)/C=C/C(C)=C/C1CO chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +IFFHBGSPLWBOMY-FJJVBEHJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N\OCCOc2ccccc2)/C=C/C(C)=C/C1CO chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VWOMHUUYCUAOJO-QZVOMBLISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N\OCCCCc2ccc3ccccc3c2)/C=C/C(C)=C/C1CO chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PXBJDSGUKTTYBQ-FJEMSYEJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/OCCCCc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XHFPCMZVOIPHCK-JXDASJACSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N\OCCCc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YQLMWJMZGSIULP-GKORPGQQSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/O)/C=C/C(C)=C/C1CO chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VOQJJAIZNUTYMH-ZIEVXMLOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/C1CO chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XHFPCMZVOIPHCK-JMWCDGCDSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CC(C)CC(C)C2)C[C@@H](C)C(=N/OCCCc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO chembl_34 8.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BXAVCCWBJZMRJK-NDESDGASSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=N\OCCCc2ccc3ncccc3c2)/C=C/C(C)=C/C1CO chembl_34 8.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DKAWVYDORHROSA-NGUQUMJNSA-N CC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1 chembl_34, spark 4.0 [] [] [] gram-negative +YFLUKFMZDNPTBK-PDBDOWCPSA-N CC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PBUQPFAWTOIYEH-CVKVQEIGSA-N CC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1 chembl_34, spark 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CSUFGGGQSRBTGB-CKUHIALESA-N CC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1 chembl_34, spark 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HAYNIBDFUWHPOL-YXTZVAMHSA-N CC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1 chembl_34, spark 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NAXYWZAAKMILPR-CVKVQEIGSA-N CC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1 chembl_34, spark 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XVLOMKVIQQCJFS-NGUQUMJNSA-N CC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)Cc1ccccc1 chembl_34, spark 3.0 [] [] [] gram-negative +MJCCSAYEPIJQHN-GGCSAXROSA-N CC(=O)NCCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C chembl_34, spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ODAYAEMVVJIKRT-DCRUPJCESA-N CC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +DKNPFNFEDTVHHP-KOFXRSQVSA-N CC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +CTXHGZSZKLILME-JVGAIOTISA-N CC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PBDXKUXPOOBFPO-NQBMTOJXSA-N CC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +CNLUPSUTZNVBJW-JUTYWOMUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)N(C)CCN(C)C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SWTGMGKUFVIXIE-LXRYQQAWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ZTDKVMADJVBLJN-ZUSJORBYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)OCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +BVUXBKXSKZWLBF-CWTIMTJJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UYARLIMNZSKFJM-QGKAUBCMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CC(=O)O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VOYUBWQGNLEVQI-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(C4CCCCN4)cc3)cc1n2C1CC1 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +PKSRQRFDRMZEJO-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(C4CCCCN4)c3)cc1n2C1CC1 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +UCPGRNRCERUMJB-UHFFFAOYSA-N NCC(=O)Nc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1 chembl_34, spark 5.5 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VJCSLYVMJRFIBU-UHFFFAOYSA-N NCCc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1 chembl_34, spark 8.0 7.0 [] [] ['Alkaloids'] gram-positive +JRMYGOQEFDLQJN-UHFFFAOYSA-N NCc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1 chembl_34, spark 6.5 8.0 [] [] ['Alkaloids'] gram-negative +FXVJVTDGWQCYOQ-UHFFFAOYSA-N NCc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 7.0 8.0 [] [] ['Alkaloids'] gram-negative +MIGWMAOYFKMMLJ-UHFFFAOYSA-N CN(C)c1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1 chembl_34, spark 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZDXBOQJLJDEEHM-UHFFFAOYSA-N CN(C)c1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 5.5 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HFRGSVIKEOBJHY-UHFFFAOYSA-N Nc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)ccc1F chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DVBCSVHTGNDKIW-UHFFFAOYSA-N Cc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1N chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JYDZVUWVVASPRQ-UHFFFAOYSA-N Nc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KKUHZTLGKWLPKE-UHFFFAOYSA-N Nc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 6.5 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NMDLMCNOMSXERQ-UHFFFAOYSA-N Nc1ccccc1-c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1 chembl_34, spark 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YCVBALOHZCSOAU-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(CO)cc3)cc1n2C1CC1 chembl_34, spark 6.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XAJJUFKXNKKIQI-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(CO)c3)cc1n2C1CC1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FMFZDRXHROLOID-UHFFFAOYSA-N Cc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc(C)c1O chembl_34, spark 7.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WOXYBNZJQAVVKV-UHFFFAOYSA-N COc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)ccc1O chembl_34, spark 8.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZHNKEMCNFZELJQ-UHFFFAOYSA-N COc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZJZVYCLADXEMHX-UHFFFAOYSA-N COc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NUBPDNKPJYPGII-UHFFFAOYSA-N COc1ccccc1-c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1 chembl_34, spark 5.5 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DBHRNNUAKNLSTN-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(O)cc3)cc1n2C1CC1 chembl_34, spark 7.5 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RFAPGAPICNQXOM-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(O)c3)cc1n2C1CC1 chembl_34, spark 7.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JAWPNZIFCXTZDM-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(F)cc3)cc1n2C1CC1 chembl_34, spark 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RYGQUNHPYQJBTQ-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(F)c3)cc1n2C1CC1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CNPWWMOSTVQKGJ-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccccc3F)cc1n2C1CC1 chembl_34, spark 6.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DQONWIJRCZUCJY-UHFFFAOYSA-N N#CCc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1 chembl_34, spark 7.5 8.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +OPEQHLNWRIRUFX-UHFFFAOYSA-N N#Cc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1 chembl_34, spark 6.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GLTRXSIQLMYMDI-UHFFFAOYSA-N N#Cc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 8.0 8.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +TXIKZINABYEDRP-UHFFFAOYSA-N N#Cc1ccccc1-c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1 chembl_34, spark 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FVYWIEGGEGDGHL-UHFFFAOYSA-N CC(=O)Nc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HIMNMEMZWHWBRO-UHFFFAOYSA-N CC(=O)c1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +MIRPEVDMURQGBL-UHFFFAOYSA-N NC(=O)c1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BEZDZMQEVWAVTH-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(N3CCNCC3)cc1n2C1CC1 chembl_34, spark 6.0 8.0 [] [] ['Alkaloids'] gram-negative +MKLTYFKUKXPJPI-CZQLGGELSA-N COc1ccc(C(=O)/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](C/N=C(/C)S)OC4=O)cc3F)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JDHWJUKOYZTXBE-ZVVFDCPKSA-N CC(=O)/C=C/C(=O)N1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QONAFXDWGWOARN-ZUTVHTERSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4ccc(NC(C)=O)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GBHPTDXUNJLRHW-CZQLGGELSA-N COc1ccc(C(=O)/C=C/C(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RLOCJPDVZFUJCE-SHBDEGQCSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XMXSVIDHIHQDJP-RGPPVUSESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4cccc5ccccc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PTZHYXGABXCUDQ-GLCJEOIMSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KOVPECPYRFGULD-UHFFFAOYSA-N COC(=O)C(C#N)C1=C(Cl)C(=O)C(C)=C(C)C1=O chembl_34 5.0 fungi +LYUFISBDGKDSAI-UHFFFAOYSA-N CC1=C(C)C(O)C=CC1O chembl_34 5.0 [] [] ['Terpenoids'] fungi +TYCNZUVFGCAOAT-UHFFFAOYSA-N COC(=O)C(C#N)C1=C(Sc2cccc(F)c2)C(=O)C(C)=C(C)C1=O chembl_34 4.0 fungi +AYOUIUASBYIUFE-UHFFFAOYSA-N COC(=O)C(C#N)C1=C(Sc2ccc(C)c(C)c2)C(=O)C(C)=C(C)C1=O chembl_34 4.0 fungi +MAKGLQVNPAJQMA-UHFFFAOYSA-N COC(=O)C(C#N)C1=C(Sc2ccccc2)C(=O)C(C)=C(C)C1=O chembl_34 4.0 fungi +SGWPFFPZBQWFDT-UHFFFAOYSA-N COC(=O)c1c(N)nnc2c(C)c(C)c(O)c(Cl)c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OHHXBRCVAGDPGS-UHFFFAOYSA-N COC(=O)c1c(N)nnc2c(C)c(C)c(O)c(Sc3cccc(F)c3)c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VGALAGMNJWKDKG-UHFFFAOYSA-N COC(=O)c1c(N)nnc2c(C)c(C)c(O)c(Sc3ccc(C)c(C)c3)c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RDHWQHVCEKPAIR-UHFFFAOYSA-N COC(=O)c1c(N)nnc2c(C)c(C)c(O)c(Sc3ccc(C)cc3)c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OQFAZSPABFMRDG-UHFFFAOYSA-N COC(=O)c1c(N)nnc2c(C)c(C)c(O)c(Sc3ccccc3)c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AJWFIVFEBGCQMC-UHFFFAOYSA-N COC(=O)C(C#N)C1=C(Sc2cccc(C)c2)C(=O)C(C)=C(C)C1=O chembl_34 5.0 fungi +YOQDLAIEHOKACL-UHFFFAOYSA-N COC(=O)C(C#N)C1=C(Sc2ccc(C)cc2)C(=O)C(C)=C(C)C1=O chembl_34 4.0 fungi +UOVDGVUDOZXUJU-UHFFFAOYSA-N COC(=O)c1c(N)nnc2c(C)c(C)c(O)c(Sc3cccc(C)c3)c12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OCISMHLPPRSNOW-MNBOTXJBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OCISMHLPPRSNOW-AEJGLRNUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WCXXMHNPBWPDAX-NAPPZWDXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cccc(-c3ncccn3)c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MVQKPNBHDKPLLQ-NRLJTDPBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc3nccnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KDYMNBXIWURUPZ-OKYZDPFASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cncc3ccccc23)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CUJZRXGKQQEFFL-MOOAOQOZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cccnc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NLMAOGKRDNUXKB-RLGNMHEBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc3cccnc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LTGRPRRBOLCDJY-QHAOXDFJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ccccc3)nc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SPWXTLWDJVOKBN-OXHMRRMWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ccccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OXQPLUHQRCXEDG-DLSABTNSSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCc2ccc(-c3ccccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OYKUATZTHOACNI-RLGNMHEBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc3ncccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CUKAERAEDKBNJP-BMJSFQTCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IHWFHXNDOXKORW-AMYAMLOWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCc2ccc3ncccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QKRRUAHYUVFCNF-AMYAMLOWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NCc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RBGYERCOKDHRIC-VIFPVBQESA-N CSN1C(=O)OC[C@H]1c1ccccc1 chembl_34 5.0 [] [] [] gram-positive +RUNALCGPGXKPNG-ZCFIWIBFSA-N CSN1C(=O)OC[C@@H]1C(C)C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MBMUQKVAMANAJC-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HEDZYBVORSPBIM-CYBMUJFWSA-N N/C(CN1CCN(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1)=N\O chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +QWIHCNGRWLFMEM-CQSZACIVSA-N N/C(CN1CCN(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1)=N\O chembl_34 5.0 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QPHKCMJYOLLLDZ-LBPRGKRZSA-N CO/C(S)=N/C[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LXUNRNSKMYGRHP-ZDUSSCGKSA-N CO/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XASWSMLSSWHAIQ-ZDUSSCGKSA-N C/C(S)=N/C[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 chembl_34 6.5 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XLZPLJIJVNNCMP-AWEZNQCLSA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CVYZJGSBCFELIO-NSHDSACASA-N N/C(CN1CCN(c2c(F)cc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CC1)=N\O chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +ZJLXEKGPTKYUHZ-LBPRGKRZSA-N N/C(CN1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CC1)=N\O chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZEGLEDTEVDFRH-LBPRGKRZSA-N COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUMGQKIXBIPGBP-ZDUSSCGKSA-N COC(=O)NC[C@H]1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NPXDKSKWLMEEMV-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FUPRAHSVVMQECU-CAOOACKPSA-N Oc1ccccc1/C=N/N=C(\S)Nc1ncc(C2CCC2)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GFASLKJDVVPNFK-CAOOACKPSA-N O=[N+]([O-])c1ccccc1/C=N/N=C(\S)Nc1ncc(C2CCC2)o1 chembl_34 6.0 acid-fast +APQZPUSUGNZVSK-CAOOACKPSA-N O=[N+]([O-])c1cccc(/C=N/N=C(\S)Nc2ncc(C3CCC3)o2)c1 chembl_34 6.0 acid-fast +FSNQHYKYVSKWMM-CAOOACKPSA-N O=[N+]([O-])c1ccc(/C=N/N=C(\S)Nc2ncc(C3CCC3)o2)cc1 chembl_34 6.0 acid-fast +MOSYXECVTWBFPA-GIJQJNRQSA-N Cc1ccc(/C=N/N=C(\S)Nc2ncc(C3CCC3)o2)cc1 chembl_34 6.0 [] [] [] acid-fast +RMVSTNJJJAEUPV-QURGRASLSA-N Oc1[nH]c2ccc(F)cc2c1/N=N/C(S)=N/c1ncc(C2CCC2)o1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YCNHVVTXNSOUOZ-QZQOTICOSA-N Oc1[nH]c2ccccc2c1/N=N/C(S)=N/c1ncc(C2CCC2)o1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CBGVFXLSJABWPU-UHFFFAOYSA-N S=C(NN=C(Cc1ccccc1)Cc1ccccc1)Nc1ncc(C2CCC2)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ODQVFYUKQDSAEA-NCELDCMTSA-N S=C(N/N=C(\c1ccccc1)c1ccc(Br)cc1)Nc1ncc(C2CCC2)o1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PAWGVMNWWLXUQJ-UHFFFAOYSA-N S=C(NN=C(c1ccccc1)c1ccccc1)Nc1ncc(C2CCC2)o1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JRDJNTTVGCZFTN-VXLYETTFSA-N C/C(=N\N=C(/S)Nc1ncc(C2CCC2)o1)c1ccc([N+](=O)[O-])cc1 chembl_34 7.0 acid-fast +FCDYQKRXRJQIMC-KEBDBYFISA-N C/C(=N\N=C(/S)Nc1ncc(C2CCC2)o1)c1ccc(N)cc1 chembl_34 6.0 [] [] [] acid-fast +SJCGQERBMDRREL-UDWIEESQSA-N C/C(=N\N=C(/S)Nc1ncc(C2CCC2)o1)c1ccc(C)cc1 chembl_34 6.0 [] [] [] acid-fast +JHZCTCLCAJCHJZ-VXLYETTFSA-N C/C(=N\N=C(/S)Nc1ncc(C2CCC2)o1)c1ccc(O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GPWDAZGNLCPQLR-VXLYETTFSA-N C/C(=N\N=C(/S)Nc1ncc(C2CCC2)o1)c1ccccc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NKAGHDHWTXVLSL-YBFXNURJSA-N C/C(=N\N=C(/S)Nc1ncc(C2CCC2)o1)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DAWYZAIHMZNQSI-QGMBQPNBSA-N COc1cc(/C=N/N=C(\S)Nc2ncc(C3CCC3)o2)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DDGCIAFSNRBHQK-GIJQJNRQSA-N COc1ccc(/C=N/N=C(\S)Nc2ncc(C3CCC3)o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QYMUGFPITKWDMB-VXLYETTFSA-N CN(C)c1ccc(/C=N/N=C(\S)Nc2ncc(C3CCC3)o2)cc1 chembl_34 6.0 [] [] [] acid-fast +VXTSGEHBNFTEAF-QGMBQPNBSA-N S=C(N/N=C/c1ccc(Cl)cc1)Nc1ncc(C2CCC2)o1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FVNFKIRQVGVAQG-UHFFFAOYSA-N N=C(N)NCCc1cc2c(O)c(c1)Cc1cc(CCNC(=N)N)cc(c1O)Cc1cc(CCNC(=N)N)cc(c1O)Cc1cc(CCNC(=N)N)cc(c1O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WUWAOOWOZUHEFK-UHFFFAOYSA-N N=C(N)NCCc1ccc(O)cc1.O=C(O)C(F)(F)F chembl_34 3.0 3.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +QRCNFSBXEVUPSI-JEIPZWNWSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(N)=O)c4cc(F)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LHFNYUJGHADCSE-SLSZCLEPSA-N COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c4cc(C)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +FIZGTEBBXYXZCS-QZJDNAQXSA-N COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c4ccccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YFGDWXZLXUVELG-SIFGHBQMSA-N COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c4cc(F)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +UVGXUJBRINEWKU-SIFGHBQMSA-N COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)Nc5ncccn5)cc4)c4cc(Cl)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +LMMPLYMPFNOLMP-HEFFKOSUSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(=O)c4ccncc4)c4ccccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XNJLLYHVEGCVOP-YMZYAJTMSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(=O)c4ccncc4)c4cc(Cl)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KCPSZXZMUFUNQT-YMZYAJTMSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(=O)c4ccncc4)c4cc(C)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LTKAGECHZUFWJB-YMZYAJTMSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(=O)c4ccncc4)c4cc(F)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YGHWJSRZMRYDSM-ULIFNZDWSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(=N)S)c4ccccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BRMFTFHJPVJHID-JEIPZWNWSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(=N)S)c4cc(Cl)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ITRVWESFXRRSRK-JEIPZWNWSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(=N)S)c4cc(C)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BDVMIJOIMDELRH-JEIPZWNWSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(=N)S)c4cc(F)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +AGIQOBYSJVOFIJ-ULIFNZDWSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(N)=O)c4ccccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SXQIFZXKSPGSIS-JEIPZWNWSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(N)=O)c4cc(Cl)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FVEGRXPPWMUYKC-JEIPZWNWSA-N COc1c(N2CCN(Cn3c(O)c(/N=N/C(N)=O)c4cc(C)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HHJNVRGETVTDBT-INIZCTEOSA-N CCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +PVEVXUMVNWSNIG-PDPGNHKXSA-N CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C chembl_34 6.0 ['Antimycins'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] fungi +OZTUFMPAEKJFDT-SFHVURJKSA-N CCCCCCOC(=O)C[C@H](NC(=O)c1cc(O)c(OC)c(OC)c1O)C(=O)OCCCCCC chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JDHNFNKSWMIDCZ-KRWDZBQOSA-N CCCCCCOC(=O)C[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +PJKULIBXFMKGDI-GOSISDBHSA-N CCCCCCOC(=O)CC[C@@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +HMBFYEZHTBXLSC-FQEVSTJZSA-N CCCCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCCC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +PJKULIBXFMKGDI-SFHVURJKSA-N CCCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCC chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +RDEIXVOBVLKYNT-VQBXQJRRSA-N CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O chembl_34 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +XCEISPNYKCQHCG-UHFFFAOYSA-N Nc1c(Cc2ccc(Cl)c(Cl)c2)cnc(=S)n1-c1ccccc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VGRUVYYTRVQNOI-UHFFFAOYSA-N Cc1ccc(-n2c(=O)[nH]cc(Cc3ccc(Cl)c(Cl)c3)c2=N)cc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JHABWFSQNHCCEO-UHFFFAOYSA-N N=c1c(Cc2ccc(Cl)c(Cl)c2)c[nH]c(=O)n1-c1ccc(Cl)c(Cl)c1 chembl_34 5.0 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +GMFRUAYTNQAZCK-UHFFFAOYSA-N N=c1c(Cc2ccc(Cl)c(Cl)c2)c[nH]c(=O)n1-c1ccc(Cl)cc1Cl chembl_34 6.0 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +DHMLVIQHXCVEBT-UHFFFAOYSA-N Cc1ccc(-n2c(=O)[nH]cc(Cc3ccccc3Cl)c2=N)cc1Cl chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGAPLSGOZVXHGR-UHFFFAOYSA-N Nc1c(Cc2ccccc2Cl)cnc(=S)n1-c1ccccc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GDICWMAOPDQUJG-UHFFFAOYSA-N N=c1c(Cc2ccccc2Cl)c[nH]c(=O)n1-c1ccc(Cl)c(Cl)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YZPVRPKIRWVTQZ-UHFFFAOYSA-N N=c1c(Cc2ccccc2Cl)c[nH]c(=O)n1-c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GUVJDSPNXVQTRH-UHFFFAOYSA-N N=c1c(Cc2ccccc2)c[nH]c(=O)n1-c1ccc(Cl)c(Cl)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YHUSRLIFJWJYJI-UHFFFAOYSA-N N=c1c(Cc2ccccc2)c[nH]c(=O)n1-c1ccc(Cl)cc1Cl chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +YZENWPLQCPPRBT-JYRVWZFOSA-N N#C/C(=C/c1ccc(Cl)c(Cl)c1)CNC(=S)Nc1ccccc1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZLEISAGATHITAE-WZUFQYTHSA-N N#C/C(=C/c1ccc(Cl)c(Cl)c1)CNC(=O)Nc1ccc(Cl)c(Cl)c1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LUALWXQRYFNBOS-WZUFQYTHSA-N N#C/C(=C/c1ccc(Cl)c(Cl)c1)CNC(=O)Nc1ccc(Cl)cc1Cl chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +KAKLZQTWQFNWEM-XFFZJAGNSA-N N#C/C(=C/c1ccccc1Cl)CNC(=O)Nc1ccc(Cl)c(Cl)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +IUNKYRBIFCOKBQ-PTNGSMBKSA-N N#C/C(=C/c1ccccc1)CNC(=S)Nc1ccccc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RXRRXTKEJNCCQQ-JYRVWZFOSA-N N#C/C(=C/c1ccccc1)CNC(=O)Nc1ccc(Cl)cc1Cl chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +JDTMIOGOTSYSHM-UHFFFAOYSA-N COC(c1ccccc1)C1CN(Cc2ccccc2)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=N chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZUCFWIKSKYSZJD-UHFFFAOYSA-N COC(c1ccccc1)C(C#N)CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 chembl_34 5.5 6.0 gram-negative +FVOVFNPIDOMOML-UHFFFAOYSA-N N=C1CCNC(=O)N1c1ccc(Cl)cc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IZFFPTDXHXKHAO-UHFFFAOYSA-N N#CC(CN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)C(O)c1ccccc1 chembl_34 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CCDJQVPDXIWXDR-XZXOBPBMSA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WUKSBNSYEFDCCQ-PXPSOEEZSA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 gram-positive +JGCYSIJBVMNNCG-PHXNAMCJSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +OBHAEWRAFLWHQM-ZFDYTMOGSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XLFBWHBAIJVPOE-MEQKGCOVSA-N NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4c[nH]c5ccccc45)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AOUNVPWUYVVMKO-YDZHWAMISA-N NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccncc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMXMTJRYTAJVKP-YXMMZVCTSA-N NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PAADKMGOWLKFFQ-NBUZRDOWSA-N NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccs4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZKKLQTRJHQNPTE-FOZGUINQSA-N NC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(O)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VXENHEKTRKKYHF-JLXBBBJOSA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4c[nH]c5ccccc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QFHFXDXSFUFMGO-BFJGLSHQSA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccncc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WZWCIRRVQPGUPE-FZMUQLTDSA-N C/C(S)=N/C[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccs4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TYAQCHGDNUKGBT-ZVVFDCPKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +SKEHAMKNEAEJOT-PXPSOEEZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 gram-positive +VJQZASFNWGJERZ-IMAOXBOFSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(COC(C)=O)o4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PSBCIZPZMPCTPX-CYXJOQHWSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NBYDKJUGTVRMPV-CYXJOQHWSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(C=O)o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DXTIJGJIXGIBLT-IEJURRBGSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc(C)o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RVPVZFWTITZSRH-JLXBBBJOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4c[nH]c5ccccc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HIMBIGPLVDSIHI-PDGUBNMISA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccnc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SWUKQVBWFKSGGN-BFJGLSHQSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccncc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WSQUWACGXRHBDN-QTWIXLPOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccc[nH]4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LGEWNDYBUGSKAT-XUYKHGSPSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccoc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MEWFIEIRMGTOKF-XZXOBPBMSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CROWZEDAWKHFPF-XUYKHGSPSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4ccsc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRXOVQOHSCOCRM-FZMUQLTDSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/c4cccs4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NSGNFHGFOXSCEQ-JTQLQIEISA-N O=C(NC[C@H]1CN(c2cc(F)c(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SDZYYLLWWNRJAA-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XMJBYHQPFODPTE-SGWCAAJKSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N\O)c4ccc(Cl)cc4)CC3)c(F)cc2c1=O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +MHDHHMDDVLJKFR-SGWCAAJKSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N\O)c4ccccc4Cl)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QHRIQWVCFDOZEH-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +HLMBKRGTVKVFSW-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccccc1Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +LJNPNRGVGSAMRQ-QUPMIFSKSA-N CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MCRRIGKZIDYOCH-QUPMIFSKSA-N CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccccc1Cl chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +OWRLBBQGCKIXDC-ZTKZIYFRSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(Cl)cc4Cl)CC3)nc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JJTJWAQWXJJSKU-XHLNEMQHSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(Cl)cc4Cl)CC3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AZPKKUMQNFFVQZ-JBASAIQMSA-N CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1Cl chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +JOOPUNYQLQFDEE-ZTKZIYFRSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(F)cc4F)CC3)nc21 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +HSCBGXMDCMXMDZ-XHLNEMQHSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(F)cc4F)CC3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DVQYWCGQXNQMPB-JBASAIQMSA-N CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(F)cc1F chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +HSGZLFWXBIVLBD-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CFUIMBNQFHKPPC-VFCFBJKWSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(F)cc4)CC3)nc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XXMFNOQIWRYMJX-SGWCAAJKSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(F)cc4)CC3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BTFYQTJQEKTLSN-QUPMIFSKSA-N CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(F)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +LZCBQDPQVADZBU-NHFJDJAPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccccc4)CC3)nc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KQMOHOACIUOPHG-SZXQPVLSSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccccc4)CC3)cc21 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KCYZWQTVAXICQA-XAYXJRQQSA-N CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LIGKOZHDSGAHME-UHFFFAOYSA-N OB1OCc2cccc(F)c21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QNCOVKFUYLBCNG-UHFFFAOYSA-N OB1OCc2ccc(F)cc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WBKLSDSNRDYOJN-UHFFFAOYSA-N OB1OCc2c(F)cccc21 chembl_34 4.0 [] [] [] fungi +ORKULFFYLCPBRO-UHFFFAOYSA-N OB1OCc2cc(F)c(F)cc21 chembl_34 5.0 [] [] [] fungi +RKVSRXYPRHUVSI-UHFFFAOYSA-N OB1OCc2ccc3ccccc3c21 chembl_34 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZBVCPDWREFJZOJ-UHFFFAOYSA-N OCc1ccc2c(c1)COB2O chembl_34 4.0 [] [] [] fungi +XBCBZHBKJDEYCI-UHFFFAOYSA-N COc1ccc2c(c1)COB2O chembl_34 4.0 [] [] [] fungi +DGIOKAFHCWJCKM-UHFFFAOYSA-N N#Cc1ccc2c(c1)COB2O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BHYLHIVBNMYEPX-UHFFFAOYSA-N OB1OCc2cc(C(F)(F)F)ccc21 chembl_34 5.0 [] [] [] fungi +DPQXHKISEXZJPD-UHFFFAOYSA-N Cc1ccc2c(c1)COB2O chembl_34 5.0 [] [] [] fungi +HMAFTPZYFJFEHK-UHFFFAOYSA-N OB1OCc2cc(Cl)ccc21 chembl_34, coadd_03_01-02-2020 5.5 [] [] [] fungi +BCQNYGJHUBNAMG-UHFFFAOYSA-N Cc1ccc(B2OCc3cc(F)ccc32)cc1 chembl_34 6.0 [] [] [] fungi +SORQWILTNCTTHR-UHFFFAOYSA-N Cc1cccc(B2OCc3cc(F)ccc32)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QYNOMSGBLWOQHI-UHFFFAOYSA-N Fc1ccc(B2OCc3cc(F)ccc32)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RRPNRSBLHVMWGM-UHFFFAOYSA-N Fc1cccc(B2OCc3cc(F)ccc32)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MXOJVXNNESHMSK-UHFFFAOYSA-N Fc1ccc2c(c1)COB2c1cccc(Cl)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BFLMAEOEXPXWGZ-UHFFFAOYSA-N Fc1ccc(B2OCc3ccccc32)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OLZHSVNIEAYSLM-UHFFFAOYSA-N Fc1cccc(B2OCc3ccccc32)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FNXHOBDXERDGGW-UHFFFAOYSA-N Clc1cccc(B2OCc3ccccc32)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VHXQOTONQHOYAZ-UHFFFAOYSA-N c1ccc(B2OCCc3ccccc32)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OBHRHSYGQBYLNH-UHFFFAOYSA-N OB1OCCc2cc(F)ccc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IUJMYOIVZXJKRJ-UHFFFAOYSA-N Fc1ccc2c(c1)CCOB2c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LWINTJPRLPNUPE-UHFFFAOYSA-N CC1OB(O)c2ccc(F)cc21 chembl_34 5.0 [] [] [] fungi +LFQDNHWZDQTITF-UHFFFAOYSA-N OB1OCc2cc(F)ccc21 chembl_34 6.0 [] [] [] fungi +XOQABDOICLHPIS-UHFFFAOYSA-N OB1OCc2ccccc21 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VSMBBUHKOYKSLI-UHFFFAOYSA-N Fc1ccc2c(c1)COB2c1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QOTDKDXOHZXZSE-UHFFFAOYSA-N Cc1cscc1B1OCc2cc(F)ccc21 chembl_34 6.0 [] [] ['Terpenoids'] fungi +OQJROQXWZUPXKR-UHFFFAOYSA-N Fc1ccc2c(c1)COB2c1ccsc1 chembl_34 6.0 [] [] [] fungi +FFGFXTUHVJRIFJ-UHFFFAOYSA-N Fc1ccc2c(c1)COB2c1ccoc1 chembl_34 5.0 [] [] [] fungi +CIXSTUANNUNHGW-UHFFFAOYSA-N C=CB1OCc2cc(F)ccc21 chembl_34 6.0 [] [] ['Terpenoids'] fungi +JVKDERJDZYQFCV-CMDGGOBGSA-N Fc1ccc2c(c1)COB2/C=C/c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CHYXLZRPBFDUFX-ZHACJKMWSA-N C(=C/c1ccccc1)\B1OCc2ccccc21 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NTXUMJOYLDGHBR-UHFFFAOYSA-N Fc1ccc2c(c1)COB2c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QYBWJCGUESPQBA-UHFFFAOYSA-N c1ccc(B2OCc3ccccc32)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SCKYRAXSEDYPSA-UHFFFAOYSA-N Cc1cc(C2CCCCC2)n(O)c(=O)c1 chembl_34, coadd_03_01-02-2020 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JTCWGNHRMYOAGP-WNWNLENVSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OHYMMUBQJPKNPX-WNWNLENVSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCc4ccc(CP(=O)(O)O)cc4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NTFIFKBDWCEBSF-VFBJKLEYSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCc4ccncc4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LQVRYJXZMGRNNG-QKIKATNJSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCc4cc(O)cc(O)c4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TWMWGNCCRPBRDW-USEUTDRISA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCc4ccc(O)c(O)c4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MSPOOHYGUNLHNY-WNWNLENVSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCc4ccc(O)cc4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 9.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CWQYJHKCJBIGCC-ZXYNMYBLSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCc4cc(O)cc(O)c4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IFTISSOYPMUVHR-CZCWKLDGSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCc4ccc(O)c(O)c4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BGNWEYFBIVKDJX-BFFMOKHFSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCc4ccc(O)cc4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WKAYZSOPGSYBJN-YWOPPIEKSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MISZQLUUDIMMSY-HAMXBXSOSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCS(=O)(=O)O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BGTGUAVDBBUUIP-PEAMEWGVSA-M CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCCP(=O)([O-])O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2.[Na+] chembl_34 5.0 gram-positive +JHYWAJSEKSYLTQ-VYDSQUOOSA-L CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCOP(=O)([O-])[O-])cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2.[Na+].[Na+] chembl_34 5.0 gram-positive +MWKLEJHPDBMJDK-GRDLBHGCSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCCN4CCCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UHAPOWLGNUVKIM-MCVDVZSYSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCN(C)C)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QEYJRIGKOXNRJZ-YICPBQRGSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)N(C)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZRWOZBZMJVMQDV-UJRDWBLKSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCOCCOCCOCCOCCOCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BCKNKXAWUVEYIL-QBYLPROGSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VXIKWQVRVTUUGD-LVMOQMPTSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)N[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RNAYJQGQLAXUIR-AHEMFULPSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NC[C@H](O)CO)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HFMBCPQPCFJVJQ-MCVDVZSYSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)N(CCO)CCO)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BXHISZBQQGDBRI-VFBJKLEYSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)N4CCC(P(=O)(OC)OC)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RFSWVJXWZXQOSW-COUKRICUSA-M O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)COCC4)C(=O)N12.[Na+] chembl_34 6.0 gram-negative +UGTMAFLDASQVJU-COUKRICUSA-M O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CNCC4)C(=O)N12.[Na+] chembl_34 6.0 gram-negative +RLLHMMSDAPKZNZ-CBQDKQMDSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)N4CCC(O)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WSQZIRNHFHYNFA-RLSFPYBNSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)N4CCC[C@H]4CO)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DUZDUHWRVNZELT-VTYRZHMASA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCO4)C(=O)N12.[Na+] chembl_34 5.5 gram-negative +KRKVGQHYRSDOKZ-VXPKQNOFSA-N COCCOCCOCCOCCNC(=O)[C@H](C)NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@](C)(O)[C@H](N(C)C)[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HHGFWQVGBHTXHX-COUKRICUSA-M O=C([O-])C1=CS[C@@H]2/C(=C/c3cn4c(n3)CSCC4)C(=O)N12.[Na+] chembl_34 4.0 gram-negative +KPLQWZHWLPLTOU-WBFSQFMTSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCNC4)C(=O)N12.[Na+] chembl_34 5.5 gram-negative +AEHHRWGTIPMOMZ-MCVDVZSYSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCOCCO)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CWYBVIFMIWAZCB-WBFSQFMTSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCOC4)C(=O)N12.[Na+] chembl_34 5.5 gram-negative +WKYXQENAKGMHIQ-SHRLUKNHSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCCO)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VPGJCAZRMJTNIN-WBFSQFMTSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCS(=O)(=O)C4)C(=O)N12.[Na+] chembl_34 5.5 gram-negative +UIPRPTNYUKOWQQ-WBFSQFMTSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCSC4)C(=O)N12.[Na+] chembl_34 5.5 gram-negative +LGPZNLUNSNLBTJ-HAMXBXSOSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)NCCO)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JCTBBKZGZFIKDK-SHRLUKNHSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(=O)N(C)CCO)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MAGGYGSGQYDUAD-MFZXXIRYSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N[C@@H](C)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XZDJADKCMCXIOZ-DPIAUDMESA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCC4)C(=O)N12.[Na+] chembl_34 5.5 gram-negative +HHGFWQVGBHTXHX-ZDFSRXSCSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)CSCC4)C(=O)N12.[Na+] chembl_34 5.0 gram-negative +XREVOTNYKGMPMS-FPJIVHIKSA-M CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)nc2C1.[Na+] chembl_34 5.5 gram-negative +KFRUINCRKCXKEP-KOQARVEBSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(c3cc5c(s3)CCOC5)C4)C(=O)N12.[Na+] chembl_34 5.0 gram-negative +SQIIBGAETATCOD-KFLCVYELSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3cccnc3)C4)C(=O)N12.[Na+] chembl_34 4.0 gram-negative +VJIDJIHPACCJGS-CZLOGHIXSA-M COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cc3C2)cc1.[Na+] chembl_34 4.5 gram-negative +XWRYATIDECDFNQ-JTQLQIEISA-N O=C1O[C@@H](C/N=C(/S)C(F)F)CN1c1cc(F)c(N2C=CS(=O)(=O)CC2)c(F)c1 chembl_34 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MJMWKQIUYIRANK-JTQLQIEISA-N O=C(NC[C@H]1CN(c2cc(F)c(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(Cl)Cl chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UXFJGBGEUPRHQH-NSHDSACASA-N O=C1O[C@@H](C/N=C(/S)C(F)F)CN1c1ccc(N2C=CS(=O)(=O)CC2)c(F)c1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BBNKBKZIYGPRIX-NSHDSACASA-N O=C(NC[C@H]1CN(c2ccc(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MXIMKARFHMUZDF-NSHDSACASA-N O=C(NC[C@H]1CN(c2ccc(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(Cl)Cl chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YIKUOTDQJLSBBR-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XQPRBMJXDLLRNO-ZDUSSCGKSA-N O=C1O[C@@H](C/N=C(/S)C(F)F)CN1c1ccc(N2C=CS(=O)(=O)CC2)cc1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AGYVVBWWOQYRSL-ZDUSSCGKSA-N O=C(NC[C@H]1CN(c2ccc(N3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(F)F chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YRADNRPQAIXUBE-ZDUSSCGKSA-N O=C(NC[C@H]1CN(c2ccc(N3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(Cl)Cl chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FPNOSZATWWZDDC-UMJHXOGRSA-N O=C1O[C@@H](C/N=C(/S)C(F)F)CN1c1cc(F)c(C2C=CS(=O)(=O)CC2)c(F)c1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DKFJMPYIESVOIV-UMJHXOGRSA-N O=C(NC[C@H]1CN(c2cc(F)c(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ARUMYESTOIUTQO-UMJHXOGRSA-N O=C(NC[C@H]1CN(c2cc(F)c(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(Cl)Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FDLXQDVJFGZMGF-YUZLPWPTSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IYGUGOJGCZKOCU-KFJBMODSSA-N O=C1O[C@@H](C/N=C(/S)C(F)F)CN1c1ccc(C2C=CS(=O)(=O)CC2)c(F)c1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZWFIQWQHRQWDJ-KFJBMODSSA-N O=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)F chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LGKJUQJGICWGGQ-KFJBMODSSA-N O=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(Cl)Cl chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GSUDHPUCJNFNLJ-PYMCNQPYSA-N CC(=O)NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UNRQAHRSLQZAPS-PYMCNQPYSA-N O=C1O[C@@H](C/N=C(/S)C(F)F)CN1c1ccc(C2C=CS(=O)(=O)CC2)cc1 chembl_34 6.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FAXWZRJTZCFDEY-PYMCNQPYSA-N O=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(F)F chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SIKYCDKAKQLYLW-PYMCNQPYSA-N O=C(NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)cc2)C(=O)O1)C(Cl)Cl chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HTAYXEPHKHHHIT-WMCAAGNKSA-N CC(=O)NC[C@H]1CN(c2ccc(C3C=CS(=O)(=O)CC3)cc2)C(=O)O1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZQTVWJLXGJLYFQ-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LDRSOOWGHTVZPY-UHFFFAOYSA-N Cc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VXRCHIBVBRJPHN-UHFFFAOYSA-N Cc1ccc(-c2cc(CN3CCN(C)CC3)c(C)n2-c2ccc(F)cc2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VGUVTUBIOVHTDJ-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RQHJQSDSPRRJMR-UHFFFAOYSA-N Cc1ccc(-n2c(-c3ccc(F)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HBHYJQVLDLPXLH-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OQCGBIQWAAGHII-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(F)cc1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HEAOLCXKHKOCGX-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1-c1ccc(F)cc1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MCYUXMUOTORCNO-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2F)n1-c1ccc(F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NDTRNHRHSYBCBH-UHFFFAOYSA-N Cc1ccc(-n2c(-c3ccc(F)cc3)cc(CN3CCN(C)CC3)c2C)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZBQNJUMHVSSJLK-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MLOXDJOOJSXCAM-UHFFFAOYSA-N Cc1cccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)c1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZCDKXSAOKYJZNB-UHFFFAOYSA-N Cc1ccccc1-c1cc(CN2CCSCC2)c(C)n1-c1ccc(F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BGUIHAHVGCVANT-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IJIBPPFCGDLFIP-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BPQYEJCVOBXPEQ-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccccc2Cl)n1-c1ccc(F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YROLPKQXEBZIOC-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccccc2F)n1-c1ccc(F)cc1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +REYDRNNSYDKNDO-UHFFFAOYSA-N Cc1cccc(-c2cc(CN3CCN(C)CC3)c(C)n2-c2ccc(F)cc2)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MZKAJYIDFRLFQT-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccc(F)cc2F)n1-c1ccc(F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RCTFNJQMJNVBSS-UHFFFAOYSA-N Cc1cccc(-n2c(-c3ccc(F)cc3)cc(CN3CCSCC3)c2C)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ABPSLABMGWRMHE-UHFFFAOYSA-N Cc1ccccc1-n1c(-c2ccc(F)cc2)cc(CN2CCSCC2)c1C chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JZPKQQPCTWSINM-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccccc2Cl)n1-c1ccc(F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CSXRZNHPYJZKFV-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1Cl chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CBQAYBUHWAQCQR-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1Cl chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PSLILFTYKWTUAD-UHFFFAOYSA-N Cc1cccc(-n2c(-c3ccc(F)cc3)cc(CN3CCN(C)CC3)c2C)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DRCKRLVVWUFWJY-KBPBESRZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)SC[C@@H]2CCCN32)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HHMBYOIJCIDDCR-STQMWFEESA-N COC(=S)NC[C@H]1CN(c2ccc3c(c2)SC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.5 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DYUJNISUODJHLX-AAEUAGOBSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)SC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ODVIRJNZADJDSP-AAEUAGOBSA-N C/C(S)=N/C[C@H]1CN(c2cc(F)c3c(c2)SC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +VSRPZDNQJKXCLZ-JQWIXIFHSA-N COC(=S)NC[C@H]1CN(c2cc(F)c3c(c2)SC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SEYRQYUYMOFHFD-JQWIXIFHSA-N CNC(=S)NC[C@H]1CN(c2cc(F)c3c(c2)SC[C@@H]2CCCN32)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GYXUCUAHAAYYJA-AAEUAGOBSA-N COC(=S)NC[C@H]1CN(c2cc(F)c3c(c2)N(C)C[C@@H]2CCCN32)C(=O)O1 chembl_34 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GXDCFVFPYNKUGY-JSGCOSHPSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)N(C)C[C@@H]2CCCN32)C(=O)O1 chembl_34 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ATXAKUZQIIBBGW-SSDOTTSWSA-N O=C(O)c1cnc2nc3c(cc2c1O)OC[C@H]1CCCN31 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +UIKNYHFGGWGPNP-LURJTMIESA-N O=C(O)c1cnc2nc3c(cc2c1O)OC[C@@H]1CCN31 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +LJJRDBKINBMRPV-UHFFFAOYSA-N O=C(O)c1cnc2nc3c(cc2c1O)OCC1CCCCN31 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MNGAJWBJIAMXDW-UHFFFAOYSA-N CN1CCOc2cc3c(O)c(C(=O)O)cnc3nc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DTTHOSFBTQXSDR-UHFFFAOYSA-N CCN1CCOc2cc3c(O)c(C(=O)O)cnc3nc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KAKZIGZOPHZURN-UHFFFAOYSA-N O=C(O)c1cnc2nc3c(cc2c1O)OCCN3 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +MDVTYISHWKFZHY-NKWVEPMBSA-N O=C(O)c1cnc2nc3c(cc2c1O)OC[C@@H]1C[C@@H](O)CN31 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +CJIWSUYYGBWWDA-XVKPBYJWSA-N C[C@@H]1Oc2cc3c(O)c(C(=O)O)cnc3nc2N2CCC[C@@H]12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CJIWSUYYGBWWDA-XCBNKYQSSA-N C[C@H]1Oc2cc3c(O)c(C(=O)O)cnc3nc2N2CCC[C@@H]12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QSIVMIATOWAMAS-RYUDHWBXSA-N C=CC[C@@H]1Oc2cc3c(O)c(C(=O)O)cnc3nc2N2CCC[C@@H]12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CRMGLPGLCIILNS-UHFFFAOYSA-N CC12CCCN1c1nc3ncc(C(=O)O)c(O)c3cc1OC2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HREPRTRGPWCEAS-ZETCQYMHSA-N O=C(O)c1cnc2nc3c(cc2c1O)NC[C@@H]1CCCN31 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NABODKQCZVJUAC-QMMMGPOBSA-N CN1C[C@@H]2CCCN2c2nc3ncc(C(=O)O)c(O)c3cc21 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ZRZMKZVVWPUDPQ-JTQLQIEISA-N CC(=O)N1C(=O)[C@@H]2CCCN2c2nc3ncc(C(=O)O)c(O)c3cc21 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ATXAKUZQIIBBGW-ZETCQYMHSA-N O=C(O)c1cnc2nc3c(cc2c1O)OC[C@@H]1CCCN31 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +WYRZRPZFBBNWNA-JTQLQIEISA-N O=C(O)c1cn(C2CC2)c2nc3c(cc2c1=O)OC[C@@H]1CCCN31 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IVEYMCSFVQZFER-AWEZNQCLSA-N COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@H]2CO4)c(OC)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IVEYMCSFVQZFER-CQSZACIVSA-N COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@@H]2CO4)c(OC)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +TZKSEIAJQMPEJX-AVSNMBOWSA-N C/C=C1\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(O)C(O)CCCCCCCCCCC)[C@@H](C)O)[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NXXPOVNJKQHHHA-CEVSDLKMSA-N C/C=C1\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(O)C(CCCCCCCCCCC)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)N(C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NFEVFCAOVZCHBN-UHFFFAOYSA-N CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1 chembl_34, spark 5.0 4.5 4.0 ['Zearalenones'] ['Macrolides'] ['Polyketides'] gram-positive +OKWRDLQBKAOJNC-LBPRGKRZSA-N COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2 chembl_34, spark 4.5 4.0 ['Zearalenones'] ['Macrolides'] ['Polyketides'] gram-positive +UHGUHKDMVJMYCG-UHFFFAOYSA-N COc1c(Br)c(O)c(Br)c2c1C(=O)OC(C)CCCCCCC2 chembl_34, spark 5.0 4.0 [] [] [] gram-positive +PQJJJIPGQCKGDU-UHFFFAOYSA-N CC1CC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 chembl_34, spark 4.0 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VNBVNNREVLIJPH-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(OC(F)(F)F)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +NLQUUFIFMADQBR-UHFFFAOYSA-M COc1cc(Cc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc(OC)c1OC.[Cl-] chembl_34 4.0 fungi +DVXFVPKLAYEFQL-UHFFFAOYSA-M COc1ccc2c(Cc3cc(F)c(F)c(F)c3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 fungi +CIKDIODVMJKFBL-UHFFFAOYSA-M COc1ccc2c(Cc3cc(F)cc(F)c3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 fungi +RUWLORXKCCKCAZ-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +JPWQONPDTWYVJD-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +FUJONNIJUCMKAF-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(F)(F)F)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 fungi +UFDDQISOMISUEA-UHFFFAOYSA-N COc1cc(Cc2c3[n+](cc4c(O)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc(OC)c1OC.[Cl-] chembl_34 4.0 fungi +PHNPCYWGIOTNMH-UHFFFAOYSA-N COc1ccc2c(Cc3cc(F)c(F)c(F)c3)c3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 fungi +OVAUQZLKVZSOLL-UHFFFAOYSA-N COc1ccc2c(Cc3cc(F)cc(F)c3)c3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 fungi +IYHHCQZMXICAAY-UHFFFAOYSA-N COc1ccc2c(Cc3ccc(C(C)(C)C)cc3)c3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +JGDBZQZJEPLLIP-UHFFFAOYSA-N COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +NWUNEMHWQXCIED-UHFFFAOYSA-N COc1ccc2c(Cc3ccc(C(F)(F)F)cc3)c3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 fungi +PILHSFKDSPNARH-UHFFFAOYSA-N COc1ccc2c(Cc3ccc(OC(F)(F)F)cc3)c3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 fungi +GLYPKDKODVRYGP-UHFFFAOYSA-O COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 chembl_34 4.0 fungi +WMDZVJUDDPEDEI-CQSZACIVSA-N O=C1O[C@@H](COc2cnsn2)CN1c1ccc(-n2cc3cccnc3c2)c(F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BGGLKWZNFOOUNJ-OAHLLOKOSA-N O=C1O[C@@H](COc2ccon2)CN1c1ccc(-n2cc3cccnc3c2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JTGZDTBKZBRNKW-MRXNPFEDSA-N O=C1O[C@@H](COc2cnccn2)CN1c1ccc(-n2cc3cccnc3c2)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MDCGNOMHELZFGM-AWEZNQCLSA-N O=C1O[C@@H](C/N=C/NN[N+](=O)[O-])CN1c1ccc(-n2cc3cccnc3c2)c(F)c1 chembl_34 4.0 gram-positive +QTYMUPVOYCGOGM-HNNXBMFYSA-N CS/C(=N/C#N)NC[C@H]1CN(c2ccc(-n3cc4cccnc4c3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +VWLPTDLDLDFGTK-AWEZNQCLSA-N COC(=O)NC[C@H]1CN(c2ccc(-n3cc4cccnc4c3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RPTCDAPPYGAFDJ-INIZCTEOSA-N O=C(NC[C@H]1CN(c2ccc(-n3cc4cccnc4c3)c(F)c2)C(=O)O1)C1CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RSKYJEYFRTWTNJ-HNNXBMFYSA-N CCC(=O)NC[C@H]1CN(c2ccc(-n3cc4cccnc4c3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZAWKYFFPDUKCBQ-CQSZACIVSA-N O=C1O[C@@H](COc2cnsn2)CN1c1ccc(N2Cc3cccnc3C2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQMFLLIXRVRTFD-AWEZNQCLSA-N O=C1O[C@@H](C/N=C/NN[N+](=O)[O-])CN1c1ccc(N2Cc3cccnc3C2)c(F)c1 chembl_34 5.0 gram-positive +KCJZLROYMPJDER-HNNXBMFYSA-N CS/C(=N\C#N)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +LHUNVWUTENHQJA-INIZCTEOSA-N C/C(=N\C#N)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +LQYHRQSHWAZYLF-AWEZNQCLSA-N CS(=O)(=O)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZIFGXFSVATSOC-AWEZNQCLSA-N O=C(CO)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NMMWFUBVPBSSKV-INIZCTEOSA-N CC(=O)OCC(=O)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SOYZYGIUZGIPKP-HNNXBMFYSA-N CCOC(=O)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YAYBNHQJBPSZSU-AWEZNQCLSA-N COC(=O)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XCEJYCPPLABNCT-KRWDZBQOSA-N O=C(NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1)C1CCC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LHDOFSIGMKCPIU-INIZCTEOSA-N O=C(NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1)C1CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WNDLFGIZONICLJ-HNNXBMFYSA-N CCC(=O)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KRYLYHWZXKNRAL-OAHLLOKOSA-N O=C1O[C@@H](COc2ccon2)CN1c1ccc(N2Cc3cccnc3C2)c(F)c1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JUWFRAAUTJWOEL-KRWDZBQOSA-N O=C1O[C@@H](Cn2ccccc2=O)CN1c1ccc(N2Cc3cccnc3C2)c(F)c1 chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IGAGIYFXZNCENW-QGZVFWFLSA-N O=C1O[C@@H](COc2ccccn2)CN1c1ccc(N2Cc3cccnc3C2)c(F)c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VULWIJCTCZHANP-UHFFFAOYSA-N COc1cc(C2=NN(C(=O)c3ccc([N+](=O)[O-])cc3)C(c3ccc(O)cc3)C2)c(C)cc1OCC(=O)O chembl_34 5.0 acid-fast +ZDSFQLCSZSPUQO-UHFFFAOYSA-N COc1cc(C2=NN(C(=O)COc3ccccc3)C(c3ccc(O)cc3)C2)c(C)cc1OCC(=O)O chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +RLVBTZVVBPDNPQ-UHFFFAOYSA-N COc1cc(C2=NN(C(=O)COc3ccc4ccccc4c3)C(c3ccc(O)cc3)C2)c(C)cc1OCC(=O)O chembl_34 6.5 [] [] [] acid-fast +UQXDCNULPIABNZ-UHFFFAOYSA-N COc1cc(C2=NN(C(=O)COc3ccc4ccccc4c3)C3CCCC23)c(C)cc1OCC(=O)O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GGFKTTFJRGFDPW-UHFFFAOYSA-N COc1cc(C2=NN(C(=O)COc3ccc4ccccc4c3)C(Cc3ccccc3)C2)c(C)cc1OCC(=O)O chembl_34 6.5 [] [] [] acid-fast +RAHSTXHHUJYBPE-UHFFFAOYSA-N COc1c(C=O)c(O)c(O)c2c1C(=O)c1ccccc1C2=O chembl_34 4.5 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +IPDMWUNUULAXLU-UHFFFAOYSA-N COc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +JSCNXOLUCGQWLK-JBHWPUMQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCc1ncc(-c2ccccc2)s1 chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DBYNWHOZXKVFDL-QXSXGGKVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCc1ccnc2ccccc12 chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HHGRTMXWYUXSGG-QXSXGGKVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCc1cnc2ccccc2c1 chembl_34 6.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZDXUIJHFWXPHAP-QXSXGGKVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCc1ccc2ccccc2n1 chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DVGSXZVFMYFZNV-WMCTZDEYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1ccc2c(N)cccc21 chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OVDTWWMHNPJKME-WWKGQMFJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1ccc2ncccc21 chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IFHNTQDVRCXIKQ-RLDOUVQKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1ccc2ccccc21 chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SRPIWKYGOMTLNI-BCQWNIQCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCC(C)(C)n1cnc2ncccc21 chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZPMWMAPYWYIPQK-MNNQJLHQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc2ncccc21 chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GAKMJSCHYMZJAI-MNNQJLHQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc2cccnc21 chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MWSFOIKDRRAXTB-MVQUEXEVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2ccc(Cl)nc2)c1 chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UYYJGWMDJJPRAD-MVQUEXEVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2ccc(F)nc2)c1 chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZTFHBLABPCYIBK-HJNXBHADSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2ccc(C)nc2)c1 chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FNCCXHYXEGNGBA-AJIUMCCJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2ccc(OC)nc2)c1 chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DONFVXORZBLUCH-TYNRHKPESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCC(C)(C)n1cnc(-c2cccnc2)c1 chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QHUMTJBELYFJFB-RLDOUVQKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2cccnc2)c1 chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DCZAIFGUOBCRMZ-LEGDFYNMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2ccccc2)c1 chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AFKIJKTUVUQLEN-MVQUEXEVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCc1ccc(-c2cncnc2)s1 chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZOYQIRRAHGQKFG-AJIUMCCJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCc1ccc(-c2cccnc2)s1 chembl_34 6.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FVLQGBFXXGXKEB-KIVDKKSESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCc1cnc(-c2cccnc2)s1 chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QCMHDOSSFALXNG-IHSKIPGDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCc1ncc(-c2cccc(N)c2)s1 chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RSTZNFQDRKJJEI-VQFWTTNISA-N CC1CCC/C=C/CCC(=O)CCC/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 chembl_34 4.0 4.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CRXRFHPFIFVXJP-UHFFFAOYSA-N c1ccc2c(NCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +ITZOKHKOFJOBFS-UHFFFAOYSA-N c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NECDJQNRWSICKG-UHFFFAOYSA-N c1ccc2c(NCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BHOCVLCAWPPEOV-UHFFFAOYSA-N c1ccc2c(NCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +STBFRYOMWBQZCF-UHFFFAOYSA-N OCCNc1c2c(nc3ccccc13)CCCC2 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LNHRFEWZWGQVEY-UHFFFAOYSA-N c1ccc2c(N3CCOCC3)c3c(cc2c1)CCCC3 chembl_34 5.0 [] [] [] acid-fast +FMUHMPQVJCLKDI-UHFFFAOYSA-N CCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 chembl_34 5.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YBNDUUUQKSTMNR-UHFFFAOYSA-N CCCCCCCCNc1c2c(nc3ccccc13)CCCC2 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BFDACJWRDWDPSF-UHFFFAOYSA-N CCCCCCNc1c2c(nc3ccccc13)CCCC2 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RJTFZGXBLPTVFD-UHFFFAOYSA-N C=CCc1ccc(Oc2c3c(nc4ccccc24)CCCC3)c(OC)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SWCOEICIIYHDQX-UHFFFAOYSA-N Clc1cccc(CCNc2c3c(nc4ccccc24)CCCC3)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JYJAEHAURXXPSD-UHFFFAOYSA-N c1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QOQPMJMTKJFUSS-LQDMFOMXSA-N CCCC[C@@H]1CN([C@H](Cc2ccc3ccccc3c2)CN2CCCC2CN2C(N)=NC[C@@H]2C)C(=N)N1CC(C)c1ccc(CC(C)C)cc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RMUPNRJFGFALOJ-CPKXDIHESA-N CCCC[C@@H]1CN([C@@H](CC2CCCCC2)CN2CCCC2CN2C(N)=NC[C@@H]2C)C(=N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PCZSVFBZRZHCRO-QHGWKIQZSA-N CCCC[C@@H]1CN([C@@H](CC2CCCCC2)CN2CCCC2CN2C(N)=NC[C@@H]2C)C(=N)N1CC(C)c1ccc(CC(C)C)cc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GDDUKKSKBOXDON-LXJIFUJRSA-N CC(C)Cc1ccc(C(C)CN2C(=N)N([C@H](Cc3ccc4ccccc4c3)CN3CCCC3CN3C(N)=NC[C@@H]3C)C[C@@H]2CC2CCCCC2)cc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NYESLANIZQHTCN-LIDXBOBFSA-N N=C1N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](CC2CCCCC2)CN1[C@H](CC1CCCCC1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1 chembl_34, spark 6.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +NGADWDZMOPZMEL-WZDUDGKASA-N CC(C)Cc1ccc(C(C)CN2C(=N)N([C@H](CC3CCCCC3)CN3CCCC3CN3C(N)=NC[C@@H]3Cc3ccccc3)C[C@H]2CC2CCCCC2)cc1 chembl_34, spark 6.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +NYESLANIZQHTCN-FATZUKMTSA-N N=C1N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](CC2CCCCC2)CN1[C@H](CC1CCCCC1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1 chembl_34, spark 6.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +IZCZXQSGSYYKSO-FCQOXAAUSA-N CCCC[C@@H]1CN([C@H](CC2CCCCC2)CN2CCCC2CN2C(N)=NC[C@@H]2Cc2ccccc2)C(=N)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +NYESLANIZQHTCN-BHRVQQKUSA-N N=C1N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](CC2CCCCC2)CN1[C@@H](CC1CCCCC1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1 chembl_34, spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ZHNVEXZKXNWTHM-JCPWNHHSSA-N C[C@H]1CN=C(N)N1CC1CCCN1C[C@@H](CC1CCCCC1)N1C[C@@H](CC2CCCCC2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=N chembl_34, spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NDUBWYXBWIDJEA-PASUZMLYSA-N CC(C)Cc1ccc(C(C)CN2C(=N)N([C@H](CC3CCCCC3)CN3CCCC3CN3C(N)=NC[C@@H]3C)C[C@H]2CC2CCCCC2)cc1 chembl_34, spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ZHNVEXZKXNWTHM-GTCTWRECSA-N C[C@H]1CN=C(N)N1CC1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](CC2CCCCC2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=N chembl_34, spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NDUBWYXBWIDJEA-RPKKQXCASA-N CC(C)Cc1ccc(C(C)CN2C(=N)N([C@H](CC3CCCCC3)CN3CCCC3CN3C(N)=NC[C@@H]3C)C[C@@H]2CC2CCCCC2)cc1 chembl_34, spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NDUBWYXBWIDJEA-CVWGRRDJSA-N CC(C)Cc1ccc(C(C)CN2C(=N)N([C@@H](CC3CCCCC3)CN3CCCC3CN3C(N)=NC[C@@H]3C)C[C@@H]2CC2CCCCC2)cc1 chembl_34, spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +CISZZHPGYPWFDW-FLFLBPQMSA-N C[C@H]1CN=C(N)N1CC1CCCN1C[C@@H](Cc1ccc2ccccc2c1)N1C[C@H](CC2CCCCC2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=N chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +OOCOGUZUPHKGOY-UHFFFAOYSA-N O=C1CC(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZQFHFAKGVWQWJG-UHFFFAOYSA-N O=C(c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O)C1CCCCC1 chembl_34 6.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MCSQYEXHAXQCNI-UHFFFAOYSA-N O=C(c1ccc(C(F)(F)F)cc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VKPRUNWMJRBEST-UHFFFAOYSA-N O=C1C(=C(O)c2cccs2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BHIPPBHMQQDBSE-UHFFFAOYSA-N O=C1C(=C(O)c2ccc(-c3ccccc3)cc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HLKQJNWJOHDCQC-UHFFFAOYSA-N O=C1C(=C(O)c2ccc(OC(F)(F)F)cc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KHNXYJVFEUIABW-UHFFFAOYSA-N CCCCOc1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HIIFQIMJGPONBP-UHFFFAOYSA-N COc1ccc(C(=O)c2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1 chembl_34 5.5 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FJMWNNUEATXBRL-UHFFFAOYSA-N O=C1C(=C(O)c2ccc(Cl)c(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +QBQOFOMYVJUCFS-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O chembl_34 6.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KFNUFTIZBUPDML-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)c1c(O)n(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(Cl)c(Cl)c2)c1=O chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +CHQRNDCPCWDOBO-UHFFFAOYSA-N Cc1ccc(NC(=O)c2c(O)n(-c3ccc(Cl)c(Cl)c3)n(-c3ccc(Cl)c(Cl)c3)c2=O)cc1 chembl_34 6.0 [] [] [] gram-positive +RKBKRQYNJVYJHI-UHFFFAOYSA-N O=C(Nc1ccc(C(F)(F)F)cc1)c1c(O)n(-c2cccc(Cl)c2)n(-c2cccc(Cl)c2)c1=O chembl_34 6.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SHYXQVKBLLFEMJ-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1)c1c(O)n(-c2cccc(Cl)c2)n(-c2cccc(Cl)c2)c1=O chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WUGZVKFZFAGOLI-UHFFFAOYSA-N O=C(Nc1ccccc1)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VEFZCIYCJKMBDH-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XBZDZUQDUMIIPV-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WNKFBHUJKVXLLX-UHFFFAOYSA-N CC(C(O)=C1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1cccc2ccccc12 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FNTYROZYBGVONW-UHFFFAOYSA-N CC(C(O)=C1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(Br)cc1 chembl_34 7.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GHAYTEMLPHXJTC-UHFFFAOYSA-N O=C1C(=C(O)CCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HCPFGPUAVODNIN-UHFFFAOYSA-N O=C1C(=C(O)Cc2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NTVKGTRRGJUUNH-UHFFFAOYSA-N O=C1C(=C(O)Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SFKBCCINFGAJIW-UHFFFAOYSA-N O=C1C(=C(O)Cc2ccc(Cl)c(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GYUSJHOPPLOKBI-UHFFFAOYSA-N CN(C)CCCNC(=O)c1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ATCPMRLGDPTTHD-UHFFFAOYSA-N O=C1C(=C(O)c2ccc(O)cc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RHCZTOVMZMUOCW-UHFFFAOYSA-N O=C(O)c1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KBSBYBWXCJWKAS-UHFFFAOYSA-N CCOC(=O)c1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SISHEYCTVXYANN-UHFFFAOYSA-N N#Cc1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 chembl_34 6.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JWBPJCVPKNTSNJ-UHFFFAOYSA-N O=C1C(=C(O)c2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 6.5 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YGRCROUBJOGZNZ-UHFFFAOYSA-N O=C1C(=C(O)c2cccc(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 6.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LLMJYNCTQQYEBC-UHFFFAOYSA-N O=C1C(=C(O)c2cccc(C(F)(F)F)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 6.5 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DZXPJRHNZRWVSR-UHFFFAOYSA-N O=C1C(=C(O)c2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IENHKOXCJLCCJO-UHFFFAOYSA-N O=C1CC(=O)N(c2ccc(F)cc2)N1c1ccc(F)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RATWLGHYRIQFQW-UHFFFAOYSA-N O=C1CC(=O)N(c2cccc(Cl)c2)N1c1cccc(Cl)c1 chembl_34 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KBOPONVQGFIHKE-UHFFFAOYSA-N O=C1CC(=O)N(c2ccc(Cl)c(Cl)c2)N1c1ccc(Cl)c(Cl)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KGVRKKATPDFUHR-UHFFFAOYSA-N COc1ccc(CC(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KXYNIHYORNUIPQ-UHFFFAOYSA-N O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c1ccc1ccccc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UHARVYHWAUZCLS-UHFFFAOYSA-N O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc(Cl)c3cccc1c23 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +RJTQNRRVLFIIEV-UHFFFAOYSA-N O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2cccc3cccc1c23 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HAECZDPLSOAVNF-UHFFFAOYSA-N O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23 chembl_34 5.0 [] [] [] gram-positive +JBQLTVLEUUGFSH-UHFFFAOYSA-N O=C1OC(c2ccc(O)cc2)(c2ccc(O)c(Br)c2)c2cccc3cccc1c23 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HCQHFJBXXMFZHF-UHFFFAOYSA-N O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23 chembl_34 5.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MZAQKJGJNGPFRE-UHFFFAOYSA-N O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccc3ccccc3c21 chembl_34 5.0 [] [] [] gram-positive +CCPFSKKLNOUCRR-UHFFFAOYSA-N O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccc(Cl)c3cccc1c23 chembl_34 6.0 [] [] [] gram-positive +QBEKDHJCXXJSMG-VHSXEESVSA-N COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +SMONLCFJGCJROJ-WDEREUQCSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NJDRXTDGYFKORP-LLVKDONJSA-N C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21 chembl_34, spark 6.5 6.5 [] [] ['Alkaloids'] gram-positive +SZDJKNOHLBVENT-POYMRFPPSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2O)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +IVVMNEWWVJXCLX-UHFFFAOYSA-N CC(C)(C)c1cc(N)c(O)c(C(C)(C)C)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NHYPRKJYWPQIEZ-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCC3)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MBFROPGWYVMRQF-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCC=C3)C(=O)O1 chembl_34 6.0 [] [] [] gram-positive +SUSWLWTZRAXBAV-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCC=C3)C(=O)O1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WPAXXUDEKHYJEO-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2cnc3c(c2)CCCCC3=O)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XOSNHLVOQSPYDB-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2F)CCCCC3=O)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IHRFFQONCHXECJ-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2cc3c(cc2F)C(=O)CCCC3)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +COMOSWQNYGJYAB-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2F)CCCCC3=O)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KYOCHVBKZFWUGA-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCCC3=O)C(=O)O1 chembl_34 5.5 [] [] [] gram-positive +SHRLKJMUVQRGKA-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCCC3=O)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CYOOUIZLMZUUHE-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCC3=O)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BIYJHNZUEZYBTI-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCC3=O)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IOGUAHQJKHYYKF-OBXYEHHASA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccncc2)C3=O)C(=O)O1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MUNNHSGYPXGBCF-OJEAVSNDSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccsc2)C3=O)C(=O)O1 chembl_34 6.0 6.0 [] [] [] gram-positive +UBHQSVSCDRZNLI-KZFLWGQDSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2cccn2C)C3=O)C(=O)O1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OSJAAXSIEIYJNW-WYWXSHKMSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2cccc(C#N)c2)C3=O)C(=O)O1 chembl_34 7.0 5.0 gram-positive +UIZWGJWYQITKKS-SRKIZSPNSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(S(C)(=O)=O)cc2)C3=O)C(=O)O1 chembl_34 6.0 5.0 [] [] [] gram-positive +GQGKNLJGWSBTNY-DIXABZHVSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(OCCN(C)C)cc2)C3=O)C(=O)O1 chembl_34 6.0 4.5 [] [] [] gram-positive +RHBFUKHFGAHNFB-WALVNQSHSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(OCCCN(C)C)cc2)C3=O)C(=O)O1 chembl_34 6.0 5.0 [] [] [] gram-positive +MQIOZWRNLUYVSF-RQLGBQGVSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(CCO)cc2)C3=O)C(=O)O1 chembl_34 6.0 5.0 [] [] [] gram-positive +CGZPWZJQNIKMJR-DGKKPVBHSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(O)cc2)C3=O)C(=O)O1 chembl_34 6.0 5.5 [] [] [] gram-positive +HHJHQZJCIIREBS-DGKKPVBHSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccc(F)cc2)C3=O)C(=O)O1 chembl_34 6.0 6.0 [] [] [] gram-positive +FNTZHTJVOZLCDN-SRKIZSPNSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC/C(=C\c2ccccc2)C3=O)C(=O)O1 chembl_34 6.0 5.0 [] [] [] gram-positive +BUILPOXTJORARE-WNKDZCFJSA-N Cc1cc(C)cc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)c1 chembl_34, spark 4.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JAGDUUIZQYSWGY-NMWPEEMBSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +UUUNTTZJJIUCJW-NMWPEEMBSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +PYUHVUSBZOMJPW-KPWCQOOUSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 4.0 4.0 gram-positive +VXPYKTQPIXVMQF-USTZCAOPSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc4c(c3)CCC4)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 4.0 4.25 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KIQCCZKVMOJFKR-NMWPEEMBSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(Br)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +WIBKRNLNRONIED-FGYAAKKASA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)N4CCc5cc(Br)ccc54)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +YIGYYDAAPZXKQT-WNKDZCFJSA-N N[C@@H]1C[C@H](N)CN(c2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3CCc4cc(Br)ccc43)n2)C1 chembl_34, spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +CAIWXFHXTVYACP-WNKDZCFJSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc5[nH]cnc5c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +LNCZZYFRPOROKD-KPWCQOOUSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc4[nH]cnc4c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UYQNQYGLYZWSED-GEEKYZPCSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +JAVIVDMPFGTNOZ-MPZDIEGVSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +MUVJSLGISPASRM-FXELSEDVSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(-c4ccccc4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PAFZJXMRYXSYKI-WNKDZCFJSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3cccc(NC(=O)c4cccc(O)c4O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +KMDCDFWMSCCRDK-WNKDZCFJSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cccc(O)c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +CKEIQGFNWJFGIQ-USTZCAOPSA-N COc1cc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)ccc1NC(=O)c1ccc(Cl)cc1O chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +CXAZTLLCKPSOCJ-QGFMHUBQSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DXUSUHAZFBOTLW-FXELSEDVSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MRWAYYDDGNALGR-FXELSEDVSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4cccc(Br)c4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GSQRHJWJFQWUGS-QGFMHUBQSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc5c(c4)OC(F)(F)O5)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +MILRGWVIKVAETI-QGFMHUBQSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc(F)c(F)c4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +MEWDMYTXKDQNFP-FGYAAKKASA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4Cl)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OARDGMWMDPSMKU-IAFDGEETSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc(-c5ccccc5)cc4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XPNKPPIJBWIXKU-USTZCAOPSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)C(=O)c4c[nH]c5ccccc45)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34, spark 5.0 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +WIRJZNKRWZQUOQ-FGYAAKKASA-N Cc1ccc2nc(-c3ccc(Nc4nc(N5C[C@H](N)C[C@H](N)C5)nc(N5C[C@H](N)C[C@H](N)C5)n4)cc3)sc2c1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +LIRZQQBDXFBNSN-GOSISDBHSA-N O=C1N[C@@H](c2c[nH]c3ccccc23)CN=C1c1c[nH]c2ccccc12 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +LQTWCUFHWBBBGT-OALUTQOASA-N O=C1NC[C@@H](c2c[nH]c3ccccc23)N[C@H]1c1c[nH]c2cc(Br)ccc12 chembl_34 4.5 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BAHAHDZOJKHNMC-OALUTQOASA-N O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH]c2ccccc12 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CIFUWIGYZJXRFR-UHFFFAOYSA-N O=C(C1=NC(c2c[nH]c3ccccc23)CN1)c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ZUARLAYXSWWXPU-OALUTQOASA-N O=C1N[C@H](c2c[nH]c3cc(Br)ccc23)CN[C@H]1c1c[nH]c2ccccc12 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +AQWFWFQYISOONS-SFHVURJKSA-N O=C1NC[C@@H](c2c[nH]c3ccccc23)N=C1c1c[nH]c2ccccc12 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +IUAYMJGZBVDSGL-XNNAEKOYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34, spark 5.0 4.25 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JCDBLSVXTFYQCN-KGEFARKQSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cccnc2)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MQMOWXLJOJONFI-XNNAEKOYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AWTWPBNDORDTNW-IIYYWJHGSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)/C(=C/c2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)/C(=C/c2cccnc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UCHQBQNRRSVODE-RUBDPJCMSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)/C(=C/c2cccnc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)/C(=C/c2cccnc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AARKFFQQFCIDAL-KCOGYHSUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)/C(=C/c2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)/C(=C/c2ccccc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QNDUJCPJQJQOAB-IDRAWEHWSA-N COC(/C=C/c1ccccc1)=C1\C(=O)C=C(C)C1=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OMIRMDOJADSAQZ-DSIBUQCCSA-N CCOC(/C=C/c1ccccc1)=C1\C(=O)C=C(C)C1=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZVUBMKKSRARKLF-XEFXYBBSSA-N COC(/C=C/c1ccc(OC)cc1)=C1\C(=O)C=C(C)C1=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VGIDWNXMTPNWFJ-PLPBUEGTSA-N COC(/C=C/c1ccc(O)cc1)=C1\C(=O)C=C(C)C1=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HMPGESDURPCTCC-LHELVOSYSA-N COC(/C=C/c1cccs1)=C1\C(=O)C=C(C)C1=O chembl_34 5.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +WXYDLDPRAKSESB-LHELVOSYSA-N COC(/C=C/c1ccco1)=C1\C(=O)C=C(C)C1=O chembl_34 5.0 [] [] ['Polyketides'] fungi +AUHJGTGYCBKOSC-PLPBUEGTSA-N COC(/C=C/c1ccc(Cl)cc1)=C1\C(=O)C=C(C)C1=O chembl_34 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OFCGVITUULALAP-UHFFFAOYSA-N O=[N+]([O-])c1cn2c(n1)OC(COCc1ccccc1)C2 chembl_34 6.0 acid-fast +WDFNGBTYSVHPTN-ZDUSSCGKSA-N C[C@@]1(COc2ccccc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +WDFNGBTYSVHPTN-CYBMUJFWSA-N C[C@]1(COc2ccccc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +WDFNGBTYSVHPTN-UHFFFAOYSA-N CC1(COc2ccccc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +ZKRIYXJNOVPMIH-QPJJXVBHSA-N O=[N+]([O-])c1cn2c(n1)OC(COC/C=C/c1ccccc1)C2 chembl_34 5.0 acid-fast +XLMIQCAWSMZVKQ-UHFFFAOYSA-N O=[N+]([O-])c1cn2c(n1)OC(COCCc1ccccc1)C2 chembl_34 6.0 acid-fast +NFMAMMXIBCMZBJ-QGZVFWFLSA-N C[C@]1(COc2ccc(N3CCSCC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +DZQQLJLOVPBPAW-QGZVFWFLSA-N C[C@]1(COc2ccc(N3CCOCC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +GPWIINYCHXCGQH-CYBMUJFWSA-N C[C@]1(COc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +URBKOGAJOULABR-XMMPIXPASA-N C[C@]1(COc2ccc(N3CCC(Oc4cccc(OC(F)(F)F)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 8.0 acid-fast +PJJPXTPXTJSGQY-CQSZACIVSA-N COc1ccc(OC[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)cc1 chembl_34 7.0 acid-fast +NSUQKXHODNOQCQ-CYBMUJFWSA-N C[C@]1(COc2ccc(C(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +VKZSAWATCYUSJG-QGZVFWFLSA-N C[C@]1(COc2ccc(N3CC[S+]([O-])CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 5.0 acid-fast +JCZNXGBEHBGSOI-GOSISDBHSA-N C[C@]1(COc2ccc(N3CCCCC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +JPPUXKFAYBUGBC-CQSZACIVSA-N Cc1ccc(OC[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)cc1 chembl_34 8.0 acid-fast +KWYWUAAPBSPLMX-CYBMUJFWSA-N C[C@]1(COc2ccc(Cl)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 8.0 acid-fast +MVGSWKDUVHMLMV-RUZDIDTESA-N Cc1ccc(OC2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)cc1 chembl_34 6.0 acid-fast +DMAIXEPFPJEFMX-XMMPIXPASA-N C[C@]1(COc2ccc(N3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 8.0 acid-fast +HZTGKTMOKDPIKN-XMMPIXPASA-N C[C@]1(COc2ccc(N3CCC(Oc4ccccc4OC(F)(F)F)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +XDAOLTSRNUSPPH-XMMPIXPASA-N C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 8.0 acid-fast +HFGFXADTXQORAA-RUZDIDTESA-N COc1ccc(OC2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)cc1 chembl_34 6.0 acid-fast +FZKLBOMOYOVLTA-XMMPIXPASA-N C[C@]1(COc2ccc(N3CCC(Oc4ccc(F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +AKNCGQAEIOXCDV-XMMPIXPASA-N C[C@]1(COc2ccc(N3CCC(Oc4ccc(Cl)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +ILTPSMAXNJSNTE-XMMPIXPASA-N C[C@]1(COc2ccc(N3CCC(Oc4ccccc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +OEZWCAHAQBRTTP-FKRBRYKNSA-N O=c1oc2cc(O)ccc2c(O)c1-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O chembl_34 4.0 4.0 3.0 ['Anthraquinones and anthrones', 'Simple coumarins'] ['Coumarins', 'Polycyclic aromatic polyketides'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +OZOZCKVLUMXFGS-UHFFFAOYSA-N O=c1oc2cc(O)ccc2c(O)c1-c1ccc(O)cc1O chembl_34 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HHJUWIANJFBDHT-ZVTSDNJWSA-N CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 chembl_34 6.0 ['Aspidosperma-Iboga hybrid type (Vinca alkaloids)'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BLYBKYKSLNPVPG-UHFFFAOYSA-N Cc1[nH]c2ccc(Br)cc2c1CC(=O)CNO chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UPUODVIDQQFXIE-UHFFFAOYSA-N Cc1c(CN(O)C=O)c2cc(Br)ccc2n1S(=O)(=O)c1ccccc1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MYXKSLVPRCMZIE-UHFFFAOYSA-N O=C(CNO)Cc1c[nH]c2ccc(Cl)cc12 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XSFNIWNHPMICGL-UHFFFAOYSA-N O=C(CNO)Cc1c[nH]c2ccc(F)cc12 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CAIPZMOYYGITFD-UHFFFAOYSA-N O=C(CNO)Cc1cn(C(=O)OCc2ccccc2)c2ccc(Br)cc12 chembl_34 5.0 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NCQVYDGJNIWPOA-UHFFFAOYSA-N O=C(CNO)Cc1c[nH]c2ccc(Br)cc12 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DBEWRTXOXGRYDX-UHFFFAOYSA-N O=C(CNO)Cc1c[nH]c2ccccc12 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +REWNUTHMXVDHFP-UHFFFAOYSA-N COc1ccc2[nH]cc(CC(=O)CNO)c2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WLOCWKYZMRXKHU-UHFFFAOYSA-N CC(C)(C)OC(=O)NC(Cc1ccccc1)CN(O)C=O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AAPJLBRICCNLJH-UHFFFAOYSA-N CC(C)(C)OC(=O)NC(CC(=O)NO)Cc1ccccc1 chembl_34 5.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OBCFUXBVUMCQEP-UHFFFAOYSA-N COc1c(-c2ccncc2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FFCSMQVWXHDJAA-UHFFFAOYSA-N COc1c(-c2ccncc2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NLERXTADXPLVFY-UHFFFAOYSA-N Cc1cc(-c2nc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)ccn1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XWDPBLFYPNKPFN-UHFFFAOYSA-N COc1c(-c2ccnc(C)c2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HLRJZTZOCLOTAZ-UHFFFAOYSA-N COc1c(-c2ccnc(C)c2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 ['Acridone alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XFMYUTQNOJFNKD-UHFFFAOYSA-N Cc1cc(-c2nc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc(C)n1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YMFZNLVSPOAGKV-UHFFFAOYSA-N COc1c(-c2cc(C)nc(C)c2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 ['Acridone alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HCJUDTLLFUXIBJ-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccncc3)nc1n2C1CC1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KDIOWONNUCSWJF-UHFFFAOYSA-N COc1c(-c2ccc3cnccc3c2)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YQBZZXCNAOOMLT-UHFFFAOYSA-N COc1c(-c2ccc3cnccc3c2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XLBYTAPZBQPYPC-UHFFFAOYSA-N COc1c(-c2ccc3c(c2)CCN(C)C3)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +OQTCJBUBSYOLNB-UHFFFAOYSA-N COc1c(-c2ccc3c(c2)CCN(C)C3)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +BLSBIMBTHJSKBO-UHFFFAOYSA-N COc1c(-c2ccc3c(c2)CCNC3)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LYOJRODQNKBRCL-UHFFFAOYSA-N COc1c(-c2ccc3c(c2)CCNC3)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WLUGSWYWAKTACB-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4c(c3)CCNC4)cc1n2C1CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SSOPBSTVDIVBPO-LLVKDONJSA-N COc1c(-c2ccc3c(c2)CN[C@@H]3C)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YYAPVFVWLPPHKD-SNVBAGLBSA-N COc1c(-c2ccc3c(c2)CN[C@@H]3C)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JLIBGEGQMRREEI-SNVBAGLBSA-N C[C@H]1NCc2cc(-c3cc4c(cc3F)c(=O)c3c(=O)[nH]sc3n4C3CC3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XAVSZNMPLSSUPP-UHFFFAOYSA-N COc1c(-c2ccc3c(c2)CNC3)ccc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +INFOMPWYYGJYFO-UHFFFAOYSA-N COc1c(-c2ccc3c(c2)CNC3)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HWJHLIQKKAJFQU-UHFFFAOYSA-N O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4c(c3)CNC4)cc1n2C1CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BGJYJHMNNGVNLK-UHFFFAOYSA-N COc1c(-c2cc(C)nc(C)c2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KBHGJUBTSHVYOZ-SOFGYWHQSA-N NCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MIHWQFCDFQPRTE-UHFFFAOYSA-N NCCCCCNC(=O)CCc1ccc(O)c(O)c1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BGQRRHSWGPCQOY-UHFFFAOYSA-N NCCCNC(=O)CCc1ccc(O)c(O)c1 chembl_34 4.0 ['Phenylethylamines', 'Polyamines'] ['Tyrosine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-positive +YENOAGRCWVRUBZ-UHFFFAOYSA-N NCCCCNC(=O)CCc1ccc(O)c(O)c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RSDDHGSKLOSQFK-RVDMUPIBSA-N CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +HXJWECRDDGAFPL-UHFFFAOYSA-N COc1cc(C(=O)O)ccc1OCC=C(C)C chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +KLZJDQVTNOMAKU-UHFFFAOYSA-N CC(C)=CCOc1ccc(C(=O)O)cc1 chembl_34 4.0 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +DFEYQZMFSVQTGR-FNORWQNLSA-N COc1cc(/C=C/C(=O)O)ccc1OCC=C(C)C chembl_34 6.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +HHTHRBMKXICFRN-UHFFFAOYSA-N CCOC(=O)CSC1=C(Cl)C(=O)c2ccccc2C1=O chembl_34 5.0 4.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +YPZNTRCMHDEZFN-UHFFFAOYSA-N Cc1sc2c(=O)c3ccccc3c(=O)c=2n(C)c1O chembl_34 6.0 6.0 5.5 [] [] [] gram-positive +XQIXKCOBIKRAKW-UHFFFAOYSA-N CCOC(=O)C(C)SC1=C(NN)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +XNGJMVGPDYEXKQ-UHFFFAOYSA-N CCOC(=O)C(C)SC1=C(NC(C)(C)C)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +YMHKSLOTGLIOAT-UHFFFAOYSA-N CCOC(=O)C(C)SC1=C(N)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +CDQCJHLXAWSPFA-UHFFFAOYSA-N CCOC(=O)C(C)SC1=C(NCCO)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +NNVZADXNJPLYOE-UHFFFAOYSA-N CCOC(=O)CSC1=C(NC(C)C)C(=O)c2ccccc2C1=O chembl_34 5.0 4.0 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +VDRDKILADKMDPE-UHFFFAOYSA-N CCOC(=O)CSC1=C(NCC(C)C)C(=O)c2ccccc2C1=O chembl_34 5.0 4.0 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +DDRNFINVVWFOOB-UHFFFAOYSA-N CCOC(=O)CSC1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +XIVOFORJYLWKQI-UHFFFAOYSA-N CCOC(=O)CSC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +BMVXYOVYMOTOAY-UHFFFAOYSA-N CCOC(=O)C(C)SC1=C(NCCc2ccc(OC)c(OC)c2)C(=O)c2ccccc2C1=O chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +AGHHCOMITRGOLQ-UHFFFAOYSA-N CCOC(=O)C(C)SC1=C(Cl)C(=O)c2ccccc2C1=O chembl_34 5.0 4.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +CJBPIZBHRWDBGQ-ZAEPCERYSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@@]3(C[C@@H](c5ccccc5)N[C@@H](c5ccccc5)C3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +NVDBYEQAVHXUAQ-WGPJRBGPSA-N COc1ccc([C@@H]2C[C@]3(C[C@H](c4ccc(OC)cc4)N2)N=C2C(=C4NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]5(C)Oc6c(C)c(O)c(c2c6C5=O)C4=O)N3)cc1 chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +CJBPIZBHRWDBGQ-SISSLCMKSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@]3(C[C@@H](c5ccccc5)N[C@@H](c5ccccc5)C3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +GAKWVEPNYANTLL-VKKKXTEOSA-N CCCCN1[C@@H](c2ccccc2)C[C@@]2(C[C@H]1c1ccccc1)N=C1C(=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c1c5C4=O)C3=O)N2 chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +BINCGEGLXIMJFO-DTORNZGSSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=N[C@@]3(C[C@@H](c5ccc(F)cc5)N[C@@H](c5ccc(F)cc5)C3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +ATEBXHFBFRCZMA-VXTBVIBXSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34, spark 7.5 5.0 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZTINOVFBBFSSQA-VKKKXTEOSA-N C=CCCN1[C@@H](c2ccccc2)C[C@@]2(C[C@H]1c1ccccc1)N=C1C(=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c1c5C4=O)C3=O)N2 chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +RIWBTXYEOYAWHB-ISCDEKBCSA-N C=CCN1[C@@H](c2ccccc2)C[C@@]2(C[C@H]1c1ccccc1)N=C1C(=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c1c5C4=O)C3=O)N2 chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +WVMBRSIBPPVSBT-FTLAXIRWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(C)CCc2ccc(-c3ncccn3)s2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KPFOENJELPQHQD-YIQQONIISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(C)CCc2ccc(-c3ncco3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SBPXZFGSXYAYQJ-YEGZOKLCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(C)CCc2ccc(-c3ncccn3)cc2F)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UGNITBGUQPPJNV-YIQQONIISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NNCCc2cccc(-c3ncccn3)c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DTRCUVINEAJAID-OFNVVHMMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(C)CCc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GZIUXWOIOQNBTF-CSROGBTDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NNCCc2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AVZZLVPVAVILTQ-UJVRWEMKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N(C)N(C)CCc2ccc(-c3cnccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KJUXIXLCEZNYQZ-MMKYVQJKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)N(C)NCCc2ccc(-c3cnccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AJTRPMMYDDGFHS-MMKYVQJKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(C)CCc2ccc(-c3cnccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HNMPBTFQCPFSPK-OFNVVHMMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NNCCc2ccc(-c3cnccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IUZAEBGVFSCSOK-RTQMRODUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(C)CCCc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OAYAXFDIMKTDCM-WYIWJDGESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(C)C/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GICDNXZWBHTHSC-RTQMRODUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(CC)CCc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VIHCUZMBQCBPNK-ABCBDFDFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(C)CCc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HZYHPKHYPREQBD-YIQQONIISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NNCCc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PALHDKFAPJBHEE-KBAPEUESSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DZAZYLSNUAXVLX-YIQQONIISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NN(C)Cc2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WXYNERIYVRWDKC-UHFFFAOYSA-N O=C(OB(c1cccc(Cl)c1)c1cccc(Cl)c1)c1ncccc1O chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +QSVJKKDKZYCEPQ-UHFFFAOYSA-N Cc1ccc(B(CCc2ccccc2)OC(=O)c2ncccc2O)cc1Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SXELDEJWFLGJOJ-UHFFFAOYSA-N O=C(OB(c1ccc(F)c(Cl)c1)c1ccc(F)c(Cl)c1)c1ncccc1O chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ZSBALYBYQMKCNJ-UHFFFAOYSA-N Cc1ccccc1B(OC(=O)c1ncccc1O)c1cccc(Cl)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KTYDLTSFGKMSRZ-UHFFFAOYSA-N CSc1cccc(B(OC(=O)c2ncccc2O)c2cccc(Cl)c2)c1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +LEGSVLUGTWAPPE-UHFFFAOYSA-N O=C(OB(c1ccsc1)c1cccc(Cl)c1)c1ncccc1O chembl_34 4.5 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +PCHNISQAEJNRBM-UHFFFAOYSA-N Cc1cc(Cl)ccc1B(OC(=O)c1ncccc1O)c1ccc(Cl)cc1C chembl_34 6.0 5.0 [] [] [] gram-positive +GPPKFSMHFQOWMC-UHFFFAOYSA-N O=C(OB(c1ccc(Cl)cc1)c1cccnc1)c1ncccc1O chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XPCJUFNNZXNOGN-UHFFFAOYSA-N O=C(OB(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ncccc1O chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +JZRZOUPEBBTNNN-UHFFFAOYSA-N CCOc1ccc(B(OC(=O)c2ncccc2O)c2ccc(OCC)c(Cl)c2)cc1Cl chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZTLSOLUCMQEGEA-UHFFFAOYSA-N Cc1ccc(B(OC(=O)c2ncccc2O)c2ccc(C)c(Cl)c2)cc1Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LHVSJWXBORBBAA-UHFFFAOYSA-N O=C(OB(c1cccnc1)c1cccc(Cl)c1)c1ncccc1O chembl_34 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VQPHOIULOGXSOM-UHFFFAOYSA-N O=C(OB(c1ccc(Cl)cc1)c1ccc(Cl)nc1)c1ncccc1O chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VUVJFHLQWQPPIY-UHFFFAOYSA-N CN(C)c1ccc(B(OC(=O)c2ncccc2O)c2ccc(N(C)C)c(Cl)c2)cc1Cl chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QYYHTVCCNUPSGG-UHFFFAOYSA-N Cc1ccc(B(OC(=O)c2ncccc2O)c2ccc(C)c(Cl)c2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NNGPKFCRCFXTIH-UHFFFAOYSA-N CC(=O)Oc1cccnc1C(=O)OB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1 chembl_34 6.0 [] [] [] gram-positive +DCZCKYUZNCCBMB-UHFFFAOYSA-N Cc1ccc(B(OC(=O)c2cc(C(=O)O)ccn2)c2ccc(C)c(Cl)c2)cc1Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QSEONDWTKRIDTN-UHFFFAOYSA-N Cc1ccc(B(OC(=O)c2ncccc2N)c2ccc(C)c(Cl)c2)cc1Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UMSJCRJOQONNBP-UHFFFAOYSA-N Cc1ccc(B(OC(=O)c2ccccn2)c2ccc(C)c(Cl)c2)cc1Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DTXCZSXAIRRKPU-UHFFFAOYSA-N Cc1ccc(B(OC(=O)c2ccc(C(=O)O)cn2)c2ccc(C)c(Cl)c2)cc1Cl chembl_34 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IZMNNANRAMNNKO-UHFFFAOYSA-N Cc1ccc(B(OC(=O)c2ncccc2C(=O)O)c2ccc(C)c(Cl)c2)cc1Cl chembl_34 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VLYYOSBNXJXHPN-UHFFFAOYSA-N Cc1ccc(B(OC(=O)c2ncccc2C(=O)c2ccccc2)c2ccc(C)c(Cl)c2)cc1Cl chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +LJRDOKAZOAKLDU-UDXJMMFXSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 4.5 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +YBTKKYKNONXRFE-SQAHNGQVSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 4.0 3.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NWSBGBVBGJJYDP-QQARTWINSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1OCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@H]1O.O=S(=O)(O)O chembl_34 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +VPPMJNNHQSPBGY-LZIJZNDDSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@H]1N.O=S(=O)(O)O chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +PXDALRJXVBCUAR-YMSVYGIHSA-N NC[C@H]1O[C@@H](O[C@@H]2[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +JKIUQOVFAPWJMR-DHTSEEHASA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +TVYGTXUEPQHVPP-YMSVYGIHSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +LPSRQTGVXFFGJP-CGHXVOGGSA-N NC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H]1O.O=S(=O)(O)O chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +KDGFIWPTUBSLBI-YMSVYGIHSA-N NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +JUGGDHZVYUXYJI-QKPVFSBNSA-N NCCNC(=O)O[C@@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)CC[C@H]1N chembl_34 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MKKYBZZTJQGVCD-XTCKQBCOSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O chembl_34, spark 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +XUFIWSHGXVLULG-IBLUXPFWSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 7.0 4.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +UTPKEUZCAMROMM-FPGLJZBASA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KSRLKDYACUXDFK-MIRCGDSDSA-N NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O1 chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NAINRMFQHQDDCF-ONGSVRAVSA-N NCCCNC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NRMOIGDSGJBCPB-AYSYGFFFSA-N NCCCNC(=O)O[C@@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)CC[C@H]1N chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +GVOYJSVPXGJIBK-KVBOSYRSSA-N NCCNC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ZSLNUHOECPLELD-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCc3ccc(Cl)cc32)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +INLNGRMRTQWGPE-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VSDBEJANRNRWLX-UHFFFAOYSA-N CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc3ccccc3cc2C(=O)O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ASNULAIQHHVPHK-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)ccc1Br chembl_34 6.0 [] [] [] gram-positive +FXQSBMVFFWMILB-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1cc(S(=O)(=O)NC2Cc3ccccc3C2)ccc1Br chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +APIZNSQLKSIOBD-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1S(=O)(=O)NC1Cc2ccccc2C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +GGJAPJZNBPUUDS-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCC(Nc3ccccc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CAEWRSFYQPPYQS-UHFFFAOYSA-N CC1(c2ccccc2)CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DYZSVWAIMLXXMW-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YAIRGGMAFIWXCY-UHFFFAOYSA-N Cl.O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KTDPNWUTJRIBEI-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CC3CCC2CC3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VRRCAANWCYXSLC-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YTZCKGRMWAVKNX-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LGNOGMACFUGGCJ-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCCC23CCC(O)CC3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CRKNWMIOLWHWIA-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2Cc3ccccc3C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DTMITPKIGSRAAW-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CC3CCCC(C3)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BVOOTXWHMUYSDV-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCCC23CCCCC3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NSWXGTLHOVJGIH-UHFFFAOYSA-N CC1(C)Cc2ccccc2N1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +STVIGSGRIUTUDJ-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1 chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JAMJDJFSHWPWSV-UHFFFAOYSA-N COc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2)c1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LAJWIRXXDMIBAV-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)Nc2cccc(OCc3ccccc3)c2)cc1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +REWOEEQGFJIRKA-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1 chembl_34 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BBKNJTSGBGXFRT-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MATIFFOXJURAIQ-UHFFFAOYSA-N CCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1 chembl_34 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HUMFTDLDTZAZDC-UHFFFAOYSA-N CCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(I)cc2C(=O)O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MEXMRVQJIIADIH-UHFFFAOYSA-N CCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OWMIFDPQFQEVAA-UHFFFAOYSA-N CCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1 chembl_34 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZWNHQWYXHASJIB-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +RFARYVQJZDNVPQ-UHFFFAOYSA-N COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NCTNXSJBPSRMBH-UHFFFAOYSA-N N#Cc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DTLHICHVUCKYBF-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UBJCQJZDIFHXBI-UHFFFAOYSA-N COc1ccc(N(C)S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2)cc1 chembl_34 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BCXHIWWUQGYKCT-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AOYLELCYYZBWPU-UHFFFAOYSA-N CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +IAQQCLOGRBFIBC-UHFFFAOYSA-N Clc1ccc(C(c2ccccc2)(c2ccc(CN3CCCC3)cc2)n2ccnc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YYAYYDNPUWYKTB-UHFFFAOYSA-N NNC(=O)CNC(=O)c1ccccc1[N+](=O)[O-] chembl_34, spark 5.0 4.0 gram-negative +ALNYQKWYBYWULR-UHFFFAOYSA-N Cc1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] fungi +ICGLPKIVTVWCFT-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)NN)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] fungi +WOJQFGQDPPEMEI-UHFFFAOYSA-N NNC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1 chembl_34, spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +OMWHGWHNJUFCIR-UHFFFAOYSA-N NNC(=O)CNC(=O)c1cc(N)cc(N)c1 chembl_34, spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +GKTXNWAPJGIWAR-UHFFFAOYSA-N NNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34, spark 4.0 gram-negative +QMWADEBSOGTBNZ-UHFFFAOYSA-N NNC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1 chembl_34, spark 4.0 gram-negative +LZFZOFYWPHTAPN-ATJXCDBQSA-N O=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/O chembl_34, spark 4.0 gram-negative +MBEZESPCDNRIKO-UHFFFAOYSA-N NNS(=O)(=O)c1ccc(-c2ccccn2)s1 chembl_34, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CGRYPTWFPIABOI-UHFFFAOYSA-N CC(=O)NCc1ccc(S(=O)(=O)NN)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +FVLJNWUXPRLMPE-QPHCBKPXSA-N C=CC(C)(C)c1[nH]c2cccc3c2c1[C@H]1[C@@H](C#N)[C@@](C)(C=C)CC[C@@H]1C3(C)C chembl_34 6.0 5.0 5.0 gram-positive +AIZZJVVOSLWDHD-ZWCWJZTQSA-N C=C[C@@]1(C)CC[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1(C#N)[C@H]1O[C@H]1C5(C)C chembl_34 7.0 6.0 6.5 gram-positive +RXWNCPJZOCPEPQ-NVWDDTSBSA-N COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1 chembl_34, spark 4.0 7.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +HUOIIZNMKHLPEN-CREACGIXSA-N COC(=O)/C(C)=C/C=C/C=C/CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN chembl_34 5.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +OQRILZSNZMAVTK-MZAOIEPISA-N C/C(=C\C=C\C=C\CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC(=N)N)C(=O)O chembl_34 5.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +NVVJCDZZKMPNHL-XKRZGJQSSA-N C/C(=C\C=C\C=C\CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN)C(=O)O chembl_34 6.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +RDEZRSOXSQHNOU-MZAOIEPISA-N C/C(=C\C=C\C=C\CC/C=C/C(C)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(OS(=O)(=O)O)C(C)C(=O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)/C=C/CC(O)CC(O)CCCN)C(=O)O chembl_34 5.5 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +JHAQMJWHVDTRJM-SYLLVDSQSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/CCCCCCCCCC(C)C)CNC(=O)[C@@H]2CCCN2C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UCBHICFFJKDMMR-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(C)nc4C3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KRUMCCDIZPQZEW-WLDVWLOWSA-N CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JNEBBXNMUPIYRD-IEVAAZRISA-N CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JNEBBXNMUPIYRD-QAOOBBKRSA-N CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IASQAPVHMKICGQ-BYVQIGAVSA-N CCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HIHYRHRQEDIUTD-HMWZAHNHSA-N CCCCCCCCCCCCS(=O)(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UVCUWOAYZFXJKY-HMWZAHNHSA-N CCCCCCCCCCCCOC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YXJLXRQFWRUKIA-GXHAVYFXSA-N CCCCCCCCCCCCCCCCS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VJPHKWRASGSELL-JUERLYQLSA-N CCCCCCCCCCCCCCCCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AVXJUAKOSCQRPX-AMZSETGMSA-N CCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VUYCHNUUHAREMR-KVFAOFPHSA-N CCCCCCCCCCCCNCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XNSVJFKJVHATMI-NIMFQWKISA-N CCCCCCCCCCCCCCCCNC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PMHBBDXSQGOCOC-XCBKBUKQSA-N CCCCCCCCCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QLINEIWGTGARPU-KEXUMHFMSA-N CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KYDAQHIPEIKSPP-FJZKTHDKSA-N CC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CNCCO)Cc1ccccc1)C(C)C)C(C)C chembl_34 4.0 4.0 4.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CRWYZHLCSZFGGI-FJZKTHDKSA-N CC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CNCCO)Cc1ccccc1)C(C)C)C(C)C chembl_34 5.0 5.0 5.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +YRSJLYCTJWNTMF-NRBUTUAXSA-N CCC[C@@H]1C[C@H](OC)C[C@H](C)C[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2 chembl_34 6.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +GDZWTBAJEYFNRI-AVKSTYLZSA-N CCCCCCCCCCCCc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]2CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]3CCCCN3C2=O)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RLFYJTXDCPKOMF-PKIYPGKBSA-N CCCCCCCCCCc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]2CNC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]3CCCCN3C2=O)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZSDCJENRMDTJGL-SZKUZQKCSA-N CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RPOIMOQCZMUAJR-UHFFFAOYSA-N CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +RUPBZQFQVRMKDG-UHFFFAOYSA-M CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-] chembl_34 6.0 gram-positive +URWAJWIAIPFPJE-YFMIWBNJSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34, spark 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +UOZODPSAJZTQNH-LSWIJEOBSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 4.75 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +PGBHMTALBVVCIT-VCIWKGPPSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +DBLVDAUGBTYDFR-SWMBIRFSSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +XEQLFNPSYWZPOW-KRKVEZTKSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H]2O)[C@H]1O chembl_34 5.0 6.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +LQOLIRLGBULYKD-JKIFEVAISA-N Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O chembl_34, coadd_03_01-02-2020, spark 6.0 4.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YMHRECKDLGOBMW-OITLSFSXSA-N C=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CSC(C)[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)N(CCCCN)C(=O)[C@H](CCCCN)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CSC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSC(C)[C@H](NC(=O)[C@@H]5CSC[C@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NC(=C)C(=O)N[C@@H](CC(C)C)C(=O)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)NCC(=O)N3)C(C)SC[C@H](NC2=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XMEVHPAGJVLHIG-FMZCEJRJSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Cl chembl_34 5.0 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GRRNUXAQVGOGFE-OPDYUDDYSA-N CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]3O[C@@]4(O[C@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O chembl_34 4.0 4.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] fungi +LGHSQOCGTJHDIL-UTXLBGCNSA-N CC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C)C(C)C chembl_34 5.0 4.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NJGWOFRZMQRKHT-WGVNQGGSSA-N CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +ADASGIIHCQJGMX-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(OC)nc3)c(OC)cc2[nH]1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ASLMIDYEWPPSGH-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ncccc3F)c2[nH]1 chembl_34, spark 7.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HVFLCNVBZFFHBT-ZKDACBOMSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 chembl_34, spark 5.5 5.5 gram-positive +OHKOGUYZJXTSFX-KZFFXBSXSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 4.75 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VDUVBBMAXXHEQP-SLINCCQESA-M Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+] chembl_34 5.5 4.0 gram-positive +RXZBMPWDPOLZGW-XMRMVWPWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 6.5 3.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SBUJHOSQTJFQJX-KSACQAOKSA-N NC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 5.0 4.25 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +NSKGQURZWSPSBC-VVPCINPTSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +SYJXFKPQNSDJLI-HKEUSBCWSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JORAUNFTUVJTNG-BSTBCYLQSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 4.0 6.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JUZNIMUFDBIJCM-ANEDZVCMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 chembl_34, spark 6.75 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LYPFVIYNUQCDPM-HIFRSBDPSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] chembl_34, spark 6.0 4.0 gram-positive +UNFWWIHTNXNPBV-WXKVUWSESA-N CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O chembl_34, spark 4.5 4.5 4.0 [] [] ['Carbohydrates'] gram-positive +ZBHXIWJRIFEVQY-IHMPYVIRSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1 chembl_34, spark 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UUHONPDSVIOGSW-VLJQJHLTSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+] chembl_34 6.0 6.0 gram-positive +AAJNAPQWOPAZAE-BUROSNQKSA-M Cc1cccc2sc3nc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cn3c12.[Na+] chembl_34 5.0 gram-negative +NCXKBKBIIBQZIH-OWYPWVCMSA-M COc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)cn12.[Na+] chembl_34 5.0 gram-negative +FMUADCKWHCHFKD-BUROSNQKSA-M Cc1ccc2c(c1)sc1nc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)cn12.[Na+] chembl_34 5.0 gram-negative +SVACAECNLJKLOK-DEJRPRKJSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(Cl)ccc34)C(=O)N12.[Na+] chembl_34 5.0 gram-negative +HUPHEXATWXVGJT-DEJRPRKJSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3cc(F)ccc34)C(=O)N12.[Na+] chembl_34 5.0 gram-negative +ICRJCLPRVQCDKT-MBZBDMRWSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)sc3ccccc34)C(=O)N12.[Na+] chembl_34 6.0 gram-negative +FMQIBTKRJNIBIC-UHFFFAOYSA-N Fc1ccc(B(Oc2cccc3cccnc23)c2ccc(F)cc2)cc1 chembl_34 4.5 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FAULBVLTHKNWKB-UHFFFAOYSA-N Clc1ccc(B(Oc2cccc3cccnc23)c2ccc(Cl)cc2)cc1 chembl_34 5.5 5.0 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XYUPZCJAWFHKMG-UHFFFAOYSA-N C=CB(Oc1cccc2cccnc12)c1cccc(C#N)c1 chembl_34 5.5 5.5 6.0 acid-fast +RXJSQWOMJOSCIG-UHFFFAOYSA-N C=CB(Oc1cccc2cccnc12)c1ccc(F)c(Cl)c1 chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +OVIXKMOIIFFQGR-UHFFFAOYSA-N C=CB(Oc1cccc2cccnc12)c1ccccc1Cl chembl_34 6.0 5.5 7.0 [] [] ['Alkaloids'] acid-fast +DOIZOCLXXLVEHA-UHFFFAOYSA-N C=CB(Oc1cccc2cccnc12)c1cccc(Cl)c1 chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +OGODEFKQSAPPLG-UHFFFAOYSA-N Clc1ccc(B(Oc2ccc(Cl)c3cccnc23)c2ccc(Cl)cc2)cc1 chembl_34 5.5 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +TUVZMCHZGSDOQA-UHFFFAOYSA-N Cc1ccc2cccc(OB(c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2n1 chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZNZPRUDZKMRAEZ-UHFFFAOYSA-N Clc1cccc(B(Oc2cccc3cccnc23)c2cccc(Cl)c2)c1 chembl_34 6.0 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SFWMDIFLSZPOKW-UHFFFAOYSA-N C=CB(Oc1cccc2cccnc12)c1cccc(F)c1 chembl_34 6.0 5.5 7.0 [] [] [] acid-fast +AFSOZCANEJRTLH-UHFFFAOYSA-N C=CB(Oc1cccc2cccnc12)c1ccccc1 chembl_34 6.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QXDYJJABWFUPQC-UHFFFAOYSA-N C=CB(Oc1cccc2cccnc12)c1ccc(Cl)cc1 chembl_34 5.5 6.0 6.0 [] [] [] gram-negative +QEVHRUUCFGRFIF-MDEJGZGSSA-N COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC chembl_34, spark 4.0 4.0 6.0 ['Corynanthe type', 'Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SUBDBMMJDZJVOS-UHFFFAOYSA-N COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1 chembl_34 5.5 gram-positive +QZWNUHDDSHDORE-UHFFFAOYSA-N COc1ccc2c(c1)nc([S+]([O-])Cc1nc3ccccc3n3cccc13)c1cccn12 chembl_34 5.0 gram-positive +YTCHUBHVASQGQM-UHFFFAOYSA-N [O-][S+](Cc1nc2ccccc2n2cccc12)c1ccccn1 chembl_34 5.0 gram-positive +JWKZUNIUQWLFQV-UHFFFAOYSA-N Cn1ccnc1[S+]([O-])Cc1nc2ccccc2n2cccc12 chembl_34 5.0 gram-positive +CGJPXYLVSFPMMY-UHFFFAOYSA-N [O-][S+](Cc1nc2ccccc2n2cccc12)c1ncc[nH]1 chembl_34 5.0 gram-positive +DFKJQNCYYMIWOA-UHFFFAOYSA-N Cn1c([S+]([O-])Cc2nc3ccccc3n3cccc23)nc2ccccc21 chembl_34 5.0 gram-positive +VKTASSVDAWDQFV-UHFFFAOYSA-N COc1ccc2[nH]c([S+]([O-])Cc3nc4ccc(Cl)cc4n4cccc34)nc2c1 chembl_34 5.5 gram-positive +DYYMRQHORIQMFZ-UHFFFAOYSA-N COc1ccc2[nH]c([S+]([O-])Cc3nc4cc(Cl)ccc4n4cccc34)nc2c1 chembl_34 5.5 gram-positive +YEVIYWMKRBWPAL-UHFFFAOYSA-N COc1ccc2[nH]c([S+]([O-])Cc3nc4cc(OC)ccc4n4cccc34)nc2c1 chembl_34 5.5 gram-positive +KKOWXVRPZMKOMZ-UHFFFAOYSA-N COc1ccc2[nH]c([S+]([O-])Cc3nc4ccccc4n4cccc34)nc2c1 chembl_34 5.5 gram-positive +TXGIYWFPVYDXCM-UHFFFAOYSA-N COc1ccc2c(c1)nc(C[S+]([O-])c1nc3ccccc3[nH]1)c1cccn12 chembl_34 5.5 gram-positive +BATBADBTUBXJIY-UHFFFAOYSA-N [O-][S+](Cc1nc2ccccc2n2cccc12)c1nc2ccccc2[nH]1 chembl_34 5.5 gram-positive +JHFNIHVVXRKLEF-DCZLAGFPSA-N Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1 chembl_34, spark 6.0 gram-negative +JLKIGFTWXXRPMT-UHFFFAOYSA-N Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 chembl_34, spark 5.5 5.5 4.0 [] [] [] gram-positive +XZNUGFQTQHRASN-PSDDYZKFSA-N CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)OC2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)OC2[C@@H]1O chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +CTQMJYWDVABFRZ-UHFFFAOYSA-N Oc1ccc(Cl)c2cccnc12 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZDASUJMDVPTNTF-UHFFFAOYSA-N Oc1c(Br)cc(Br)c2cccnc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GPTXWRGISTZRIO-UHFFFAOYSA-N Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MCJGNVYPOGVAJF-UHFFFAOYSA-N Oc1cccc2cccnc12 chembl_34, spark 6.0 5.0 5.0 7.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DBMJMQXJHONAFJ-UHFFFAOYSA-M CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] chembl_34, spark 4.0 gram-negative +ZMMJGEGLRURXTF-UHFFFAOYSA-N CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-] chembl_34 6.0 4.0 5.0 gram-positive +ZXJXZNDDNMQXFV-UHFFFAOYSA-M CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-] chembl_34 6.0 6.0 6.5 fungi +BHQCQFFYRZLCQQ-OELDTZBJSA-N C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34, spark 5.0 3.5 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +WBWWGRHZICKQGZ-HZAMXZRMSA-N C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34, spark 2.5 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +WLOHNSSYAXHWNR-GDLCQVGZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +XJSFLOJWULLJQS-NGVXBBESSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34, spark 6.0 4.75 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AEOCXXJPGCBFJA-UHFFFAOYSA-N CCc1cc(C(N)=S)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VQRCUHKLYLSHAL-UHFFFAOYSA-N CC(C)CCSc1ccc(NC(=S)Nc2ccc(SCCC(C)C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +BWBONKHPVHMQHE-UHFFFAOYSA-N CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ABWLRVJYVVQTGQ-BJMVGYQFSA-N NC(=S)N/N=C/c1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JPXKIPVPEBSPLT-KPKJPENVSA-N COc1ccc(/C(C)=N/NC(N)=S)cc1 chembl_34 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +SRVJKTDHMYAMHA-WUXMJOGZSA-N CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1 chembl_34 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +JYCCBDSKURVFFQ-UHFFFAOYSA-N COC(=O)C1(O)C(Cl)=CC2Oc3cccc(O)c3C(=O)C21 chembl_34 4.0 5.0 ['Chromones', 'Methyl xanthones'] ['Chromanes', 'Xanthones'] ['Polyketides'] gram-negative +VTVMRXMYDVQASV-CIOIWQPASA-N C=C(C)CCC[C@@]1(C)CCC[C@@]2(C)[C@H](Cc3cc(C(=O)O)ccc3O)C(=C)CC[C@H]12 chembl_34 6.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IIMZFSAVKIVVHG-DAANFHMWSA-N CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12 chembl_34 6.0 ['Sacculatane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KUTRNQZRJBENDY-ZQYJZOSASA-N CC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(O)ccc2O)C(C)(C)CCC1 chembl_34 5.0 [] ['Meroterpenoids'] ['Terpenoids'] gram-positive +QQJLPYXRXOCODZ-ZQYJZOSASA-N CC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(C(=O)O)ccc2O)C(C)(C)CCC1 chembl_34 5.0 ['Cyclophytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HROHRMLRRMHIHZ-COJLNKHHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)[C@@H]5CCCN5)c4s3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +RLLMXOHRCXAEPA-DOOUKVMYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)[C@@H]5C[C@@H](O)CN5)c4s3)[C@H](C)[C@H]12 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +SKFLMKYLWQRMHF-DOSLRCKFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)C5CCCCN5)c4s3)[C@H](C)[C@H]12 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +WYIDSMKDVNJADG-KBNRHUEMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)C5CCNCC5)c4s3)[C@H](C)[C@H]12 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +NYALNAUPUPWBCL-QGQFXCMDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)c5cccs5)c4s3)[C@H](C)[C@H]12 chembl_34 7.0 6.5 [] [] ['Amino acids and Peptides'] gram-positive +OVDGNEJOBDHOSJ-PWLJWKHCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)c5cncs5)c4s3)[C@H](C)[C@H]12 chembl_34 8.0 6.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MGACFCAUAVTRNC-KBNRHUEMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)c5cccnc5)c4s3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NQOMXHGXYGOGGP-KBNRHUEMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)c5ccncc5)c4s3)[C@H](C)[C@H]12 chembl_34 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VCUZMNAGZZXNKN-WDXSGGTDSA-N CSc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 chembl_34 7.0 6.5 gram-positive +NNEMONOSFOQWKT-URTOGKSRSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4c(Cl)nc(C(=O)c5ccc[n+](CC(N)=O)c5)c4s3)[C@H](C)[C@H]12 chembl_34 7.0 6.5 gram-positive +WFNZSGGDZJRDSG-AFAMQEBYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4c(N5CCOCC5)nc(C(=O)c5ccc[n+](CC(N)=O)c5)c4s3)[C@H](C)[C@H]12 chembl_34 6.5 6.0 gram-positive +SQIFVXANSLSQNZ-DXFKNONWSA-N COCc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 chembl_34 6.5 6.0 gram-positive +DNJPFWDORIYERG-DXFKNONWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4c(C5CC5)nc(C(=O)c5ccc[n+](CC(N)=O)c5)c4s3)[C@H](C)[C@H]12 chembl_34 7.0 6.5 gram-positive +LEPMATNHSVHDCM-DXFKNONWSA-N CCc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 chembl_34 7.0 6.5 gram-positive +FLYKXHJPGKVBCZ-QQBAJKGISA-N Cc1nc(C(=O)c2ccc[n+](CC(N)=O)c2)c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn12 chembl_34 7.0 7.0 gram-positive +PHGPPKZCWMYAHR-WDXSGGTDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CC(=O)C(F)(F)F)c5)c4s3)[C@H](C)[C@H]12 chembl_34 6.5 7.0 gram-negative +BXUWMVUUHRCGCK-CKFGLLJZSA-N CC(=O)C[n+]1cccc(C(=O)c2ncn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc23)c1 chembl_34 6.5 7.0 gram-negative +YBCWFWGQURINCY-JGAQIPAXSA-N CCOC(=O)C[n+]1cccc(C(=O)c2ncn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc23)c1 chembl_34 6.5 7.5 gram-negative +ANFYWHLLHNAANO-WDXSGGTDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CC(=O)O)c5)c4s3)[C@H](C)[C@H]12 chembl_34 6.5 7.5 gram-negative +VSVRJBUXAZABAX-XDPNNTCOSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CC(N)=O chembl_34 6.0 8.0 gram-negative +NXBQWODKUIYRDH-DXFKNONWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)c5cn(C)c6ccccc56)c4s3)[C@H](C)[C@H]12 chembl_34 7.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HELBILKMSKTHEU-GOYGXENFSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CCN(C)C)c5)c4s3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 gram-negative +QBRUGJPMAGVBFT-CKFGLLJZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CCS(C)(=O)=O)c5)c4s3)[C@H](C)[C@H]12 chembl_34 6.0 6.5 gram-negative +VUAYWIXMOCMJBS-RMZUICIMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](Cc6ccccc6)c5)c4s3)[C@H](C)[C@H]12 chembl_34 6.0 6.5 gram-negative +NQBAEQHIRJQMMB-HDPGCNQUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CCNS(N)(=O)=O)c5)c4s3)[C@H](C)[C@H]12 chembl_34 6.0 7.5 gram-negative +LZKPUSJSJVEXAW-WDXSGGTDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](CC(N)=O)c5)c4s3)[C@H](C)[C@H]12 chembl_34 7.0 7.5 gram-negative +PFKNDFLRWQBMPO-WIILHCKQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)c5ccc[n+](C)c5)c4s3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 gram-negative +IKPHMUIUMIOPLC-DXFKNONWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(C(=O)c5cnc6ccccc6c5)c4s3)[C@H](C)[C@H]12 chembl_34 8.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WIKLMEPVJASSRU-YSXVRAOPSA-N C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4C=C(C5=C[C@@H]6[C@@H]7CC(=O)[C@H]8CCCN(C5=O)[C@@]86C[C@H](C)C7)C[C@H]2[C@]34C1 chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +JOBCREJXGBQGLZ-GHTUMDRJSA-N C[C@@H]1C[C@H]2CC3=C(CC[C@H](c4cnc5c(c4)[C@@]46C[C@H](C)C[C@@H](C5)[C@H]4CCCN6)N3)[C@]3(C1)NCCC[C@H]23 chembl_34 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +OONWCXLYKDWKOU-VURMDHGXSA-N O=C1NC(=S)S/C1=C\c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +YAFQKXSDJFTZRD-YVMONPNESA-N O=C1NC(=S)S/C1=C\c1ccccc1C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +PPZBKJKFBVRKKK-YVMONPNESA-N O=C1NC(=S)S/C1=C\c1ccccc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZXSOIGQCMUHMHG-YVMONPNESA-N O=C1NC(=S)S/C1=C\c1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BQOQSIQMDZUHKF-YVMONPNESA-N O=C1NC(=S)S/C1=C\c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HIWUQEXWRIIIKB-YVMONPNESA-N O=C1NC(=S)S/C1=C\c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZVYBZARCCHWNBP-YVMONPNESA-N O=C1NC(=S)S/C1=C\c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +RAXPMQHOSGNELK-TWGQIWQCSA-N Cc1ccc(/C=C2\SC(=S)NC2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UWAHGIGEXYIXRH-ONTLQMBBSA-N CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC chembl_34, spark 5.0 4.0 4.0 ['Glycosylmonoacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +JPONSZNIDBPEJA-UHFFFAOYSA-N C[n+]1c2ccccc2cc2[nH]c3ccccc3c21.[I-] chembl_34 5.5 fungi +GHRBRMRQEGJVJM-UHFFFAOYSA-M [I-].c1ccc(CCCCC[n+]2cccc3sc4ccccc4c32)cc1 chembl_34 5.0 fungi +ODOLYCTUMUXAKP-UHFFFAOYSA-M C[n+]1c2ccc(Cl)cc2cc2sc3ccccc3c21.[I-] chembl_34 5.5 fungi +BALYBSZGNMRQBG-UHFFFAOYSA-M C[n+]1c2ccccc2cc2sc3ccccc3c21.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 fungi +JFCVBLOGLWCTTQ-UHFFFAOYSA-M COc1ccc2c(c1)cc1sc3ccccc3c1[n+]2C.[I-] chembl_34 5.0 fungi +UEZUYALANLYYFO-UHFFFAOYSA-M C[n+]1c2ccc(C#N)cc2cc2sc3ccccc3c21.[I-] chembl_34 5.0 fungi +FFCZSOUAFZKROM-UHFFFAOYSA-N C[n+]1c2ccc(C(=O)O)cc2cc2sc3ccccc3c21.[I-] chembl_34 5.0 fungi +RSZBXBXCFWQVTA-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)NNC(=O)c2cccnc2Nc2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +SEEPANYCNGTZFQ-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 chembl_34, spark 5.5 4.25 5.0 [] [] ['Alkaloids'] gram-positive +RMSKGZMJJCXUAF-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccccc1)c1cccnc1Nc1ccccc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GQLFHJMGTCHTLN-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccnc2Nc2ccc(F)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OTNYYPVKFLDBDD-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccnc2Nc2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +JIFRAKAHLPMFJX-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(Cl)cc1Cl)c1cccnc1Nc1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +WJAPLDXXUHQVQE-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1Nc1ccc(F)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +XKMWCAVMZVIBGK-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cccnc1Nc1ccc(Cl)cc1Cl chembl_34 5.0 5.0 [] [] [] gram-positive +TVEJYOCLXRHZSC-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cccnc1Nc1ccc(F)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +GXXUSPCOBUCGQD-UHFFFAOYSA-N COc1ccc(Nc2ncccc2C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HTKVNDXKTTUNQR-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CC(C)(C)SCc1cccc(C(F)(F)F)c1 chembl_34 4.0 [] [] [] gram-positive +IHVVOGBREZFVIN-UHFFFAOYSA-N CCc1c(Cc2c(Cl)cccc2Cl)c(=O)cc(CC2CCCCC2)n1C(=O)OCc1ccccc1 chembl_34 6.0 [] [] [] gram-positive +YTWTVTNVAIILJO-UHFFFAOYSA-N CCCCc1cc(=O)c(Cc2c(Cl)cccc2Cl)c(CC)n1C(=O)OCc1ccccc1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +AQGUSLAJGRIOHG-UHFFFAOYSA-N Cc1c(CC2CCCCC2)c(=O)ccn1Cc1ccccc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YFJRQHGNSYPIIO-UHFFFAOYSA-N Cc1cccc(C)c1Cc1c(C)n(Cc2ccccc2)ccc1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KJQQPSLBOAGLMG-UHFFFAOYSA-N Cc1c(Cc2c(F)cccc2F)c(=O)ccn1Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RUEASRQYAUVUPA-UHFFFAOYSA-N Cc1c(Cc2c(F)cccc2Cl)c(=O)ccn1Cc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YMAARLJDTIMFTC-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cc(Cl)cc2Cl)c(=O)ccn1Cc1ccccc1 chembl_34 5.0 [] [] [] gram-positive +LUUZTZYIEKEJRV-UHFFFAOYSA-N Cc1c(Cc2ccc(Cl)cc2Cl)c(=O)ccn1Cc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PNMITXAGFZBNQG-UHFFFAOYSA-N Cc1c(Cc2ccccc2Cl)c(=O)ccn1Cc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ROILLGFOWMZXTH-UHFFFAOYSA-N Cc1c(Cc2ccccc2)c(=O)ccn1Cc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RPBQLDVNRQCNTA-UHFFFAOYSA-N CCCCc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1ccccc1 chembl_34 4.0 [] [] [] gram-positive +QWEAPFGYVYVOOH-UHFFFAOYSA-N CCc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1ccccc1 chembl_34 5.0 [] [] [] gram-positive +PXNSRPJCTFUJGA-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CC1CCCCC1 chembl_34 7.0 [] [] [] gram-positive +DQIPYOQQEPEXGV-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1c(Cl)cccc1Cl chembl_34 4.0 [] [] [] gram-positive +ZQJBRLWDTVCLEY-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1ccc(C(N)=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FFKYDQSCDUWEEE-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1ccc(N)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KUMFPIXOURULHM-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 gram-positive +BTHXHPLJJRJPLO-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1ccccc1 chembl_34 6.0 [] [] [] gram-positive +MYOARGOPGRMCMI-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1ccco1 chembl_34 6.0 [] [] ['Polyketides'] gram-positive +CABNJNKNUKQGOW-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCCCCO chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ICCLFSBNIMDMKW-UHFFFAOYSA-N CCCCCCCCCCn1ccc(=O)c(Cc2c(Cl)cccc2Cl)c1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CIOULXFHYREESH-UHFFFAOYSA-N CCCCn1ccc(=O)c(Cc2c(Cl)cccc2Cl)c1C chembl_34 6.0 [] [] [] gram-positive +IQTODBJGAKFUCU-HBRGCYOCSA-N CCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols', 'Glycosylmonoacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +XDNMDQJSRRBYQE-LJQANCHMSA-N COc1cc(N(C)CCCNC(=O)N[C@H](CCCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +ZTPOTBMBGUZNEY-GOSISDBHSA-N COc1cc(N(C)CCCNC(=O)N[C@H](CCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +JNTMEDOUINWSDL-SFHVURJKSA-N COc1cc(N(C)CCCNC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +ATSWHLFXBFBGCF-DEOSSOPVSA-N COc1cc(N(C)CCCNC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MVMGWDAFJNBSDF-LJQANCHMSA-N COc1cc(N(C)CCCNC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MVMGWDAFJNBSDF-IBGZPJMESA-N COc1cc(N(C)CCCNC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +JNTMEDOUINWSDL-GOSISDBHSA-N COc1cc(N(C)CCCNC(=O)N[C@H](CCCNC(=N)N)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +DVRGWZHPEJBNBL-QFIPXVFZSA-N COc1cc(N(C)CCCNC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QDZIEZIVELISIM-HXUWFJFHSA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](CCCN)C(=O)O)c2nccc(CC)c12 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AOJQHTCYCIEZQI-MRXNPFEDSA-N COc1cc(N(C)CCCNC(=O)N[C@H](CS)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +KNPGMUMDQCVZOL-HSZRJFAPSA-N COc1cc(N(C)CCCNC(=O)N[C@H](CS)C(=O)OCc2ccccc2)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SKIUXPKLOAMSAF-INIZCTEOSA-N COc1cc(N(C)CCCNC(=O)N[C@@H](CO)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +QTLMAANOQDRVRF-SFHVURJKSA-N COc1cc(N(C)CCCNC(=O)N[C@@H](CCSC)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +VKRSOMCUASNIKQ-DEOSSOPVSA-N COc1cc(N(C)CCCNC(=O)N[C@H](C(=O)O)c2ccccc2)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +HQFYVVROQJJTFB-SANMLTNESA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2nccc(CC)c12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +DGHZYHWSADFGSF-SANMLTNESA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](C(=O)O)c2ccccc2)c2nccc(CC)c12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +CGHXTCNKVSHIMQ-DEOSSOPVSA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c2nccc(CC)c12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +HICOBPGROXXFQS-OAQYLSRUSA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](CCCCN)C(=O)O)c2nccc(CC)c12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IPDCZGYVVOMODA-FQEVSTJZSA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c2nccc(CC)c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +IPDCZGYVVOMODA-HXUWFJFHSA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](CCCNC(=N)N)C(=O)O)c2nccc(CC)c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VYBXLZGJPAMDEN-NRFANRHFSA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)c2nccc(CC)c12 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +VYBXLZGJPAMDEN-OAQYLSRUSA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)c2nccc(CC)c12 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +UKXQJYOUYSUNLJ-RUZDIDTESA-N CCCCCOc1c(OC)cc(N(C)CCCNC(=O)N[C@H](CS)C(=O)OCc2ccccc2)c2nccc(CC)c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RPCRXZBJVNWULI-UIBAHDSCSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +NGYQMDHCTBNAHL-UQVFBATDSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +JISJDNWWHNLIIP-MBFQCIOXSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +BROOMPUVDPTGEG-LOJKCMMMSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +FVJOHOGXJXYKGY-WLWYDXHLSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +UOBCNJLEZZVBAR-FMALIWCUSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +JTICGIGGGBAZMN-CVFLOQMZSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +ZRZNJUXESFHSIO-BWQWJNJNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +AOCUPHLQRMPKTK-VSNLYYSGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCCNC(=O)c3ccno3)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +NHXPNFYKNYFCBM-JPQMLSTNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +BWNUMIIDZXNLAS-AGHUBEGBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCNC(=O)OCC)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +QAQCXKLTKKEAHI-MCVACLTBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCNC(=O)OCc3ccccc3)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +UGKVTSZVTWNIPR-JERBCNOTSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)NCC(=O)O)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 5.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +OVOLTJFIAHYYCD-CRHDJXQCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)NCC(=O)OC(C)(C)C)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 5.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +GDVLMTQUERUQNS-HLVRFPPJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2C(=O)O)[C@@]2(C)C(=O)[C@](CCC(=O)N(CC)CC)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 4.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZSNIKHPLUXNEGI-UVSMJXMHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(C)nc(C)c2)[C@@]2(C)C(=O)[C@](CCC(=O)N(CC)CC)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 4.5 [] [] [] gram-positive +KWXSZHKYQJTUTH-KBEFDYOPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)N(CC)CC)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 4.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +UCPMYIIOFDSIJE-JTBYGJJGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(N)=O)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +XJCQFMLMBMIXHQ-JVKZTNTISA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccncc2)[C@@]2(C)C(=O)[C@](CCC(=O)OCC)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +FGBYLGRGXVWHOM-XGHKGLQYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@@]2(C)C(=O)[C@](CCC(=O)OCC)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +AXWNIXVOKBMNRB-HQNYVDOBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)OCC)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +QXBRHQSDMFLUPP-ATUUUTHVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccncc2)[C@@]2(C)C(=O)[C@](CCC(=O)O)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GHQFWFWXLLUQFV-SLQFXMTESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@@]2(C)C(=O)[C@](CCC(=O)O)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +LPANUEZKUAATSD-OSAGCUIWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(N)c2)[C@@]2(C)C(=O)[C@](CCC(=O)O)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +RMOWRQQMURAWBG-OSAGCUIWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2O)[C@@]2(C)C(=O)[C@](CCC(=O)O)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +AUFMPMQXPCHFDC-JTBYGJJGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCC(=O)O)(CCC2C)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +DQFBYFPFKXHELB-VAWYXSNFSA-N O=C(/C=C/c1ccccc1)c1ccccc1 chembl_34 4.0 3.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IQAPXEUYWKSSTF-RUDMXATFSA-N COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(OC)c1OC chembl_34 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CZBVVWGIPLTRQL-LREOWRDNSA-N O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 chembl_34 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OLGLRGBQAWHJNG-YCRREMRBSA-N COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WOIWMJZWHCQKEE-BJMVGYQFSA-N COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1 chembl_34 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CDOLMNSXSYNUQL-FPYGCLRLSA-N COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(OC)c1O chembl_34 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KCTNGNPVURILGU-KRXBUXKQSA-N COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IATZESCYNFYSEI-KRXBUXKQSA-N COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1O chembl_34 4.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DYKSORHKUYMVFH-JXMROGBWSA-N COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1O chembl_34 4.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NPDXBNMNUDCDHM-LREOWRDNSA-N O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VXUPKQBNHDLETK-RUDMXATFSA-N O=C(/C=C/c1cccc(O)c1)c1ccc(Cl)cc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZLMXAJNIWFZZSH-JXMROGBWSA-N O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MSKJHPDSPSWNCA-VQHVLOKHSA-N COc1ccc(/C=C/C(=O)c2ccccc2)cc1O chembl_34 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UIZYRMBJSZYZAK-ZHACJKMWSA-N COc1cccc(/C=C/C(=O)c2ccccc2)c1O chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HHKVOYUYPYZFHJ-SOFGYWHQSA-N O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FGLRWHNZUBAWJK-MDZDMXLPSA-N O=C(/C=C/c1cccc(O)c1)c1ccccc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UDOOPSJCRMKSGL-ZHACJKMWSA-N O=C(/C=C/c1ccccc1O)c1ccccc1 chembl_34 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SYKJWPVZSGDLSC-JXMROGBWSA-N COc1cc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc(OC)c1OC chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NEDQPDRAKGPDTL-MDZDMXLPSA-N COc1cc(C(=O)/C=C/c2ccc(C)cc2)cc(OC)c1OC chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IHAWCLXPXUOJEO-JXMROGBWSA-N COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UVWVWBTZPMIHCN-DHZHZOJOSA-N COc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc(OC)c1OC chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WNRLHNGHSPYHMF-NYYWCZLTSA-N CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FAPSQWJZKAIXNZ-IZZDOVSWSA-N Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KGKFNDADSPFRCJ-NYYWCZLTSA-N COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WUXTYVHXWDGPIQ-LFYBBSHMSA-N CN(C)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JQKBSQAFXLEIII-XCVCLJGOSA-N O=C(/C=C/c1ccc(O)cc1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MJYUMWOKEJNYEM-FMIVXFBMSA-N CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XNLFHCPVTULKIV-VAWYXSNFSA-N Cc1ccc(/C=C/C(=O)c2ccccc2)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XUFXKBJMCRJATM-FMIVXFBMSA-N COc1ccc(/C=C/C(=O)c2ccccc2)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PDKPRWFMRVBCOB-JLHYYAGUSA-N CN(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PWWCDTYUYPOAIU-DHZHZOJOSA-N O=C(/C=C/c1ccc(O)cc1)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QVVHIXSRYJFOLF-RMKNXTFCSA-N COc1cc(C(=O)/C=C/c2ccc(Cl)cc2)cc(OC)c1OC chembl_34 4.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DYKSHMPYOXQOCR-CMDGGOBGSA-N COc1cc(C(=O)/C=C/c2ccc(C#N)cc2)cc(OC)c1OC chembl_34 4.0 3.5 gram-positive +HJRVQVGPAQZDPJ-MDZDMXLPSA-N COc1cc(C(=O)/C=C/c2ccccc2)cc(OC)c1OC chembl_34 4.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YMEMCRBNZSLQCQ-XCVCLJGOSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KSPUPHDQJGCQCN-BJMVGYQFSA-N N#Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +JBXAGWCLKWPVFB-XCVCLJGOSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 fungi +HIINIOLNGCQCSM-IZZDOVSWSA-N O=C(/C=C/c1ccccc1)c1ccc(Cl)cc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ABGIIXRNMHUKII-DHZHZOJOSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1 chembl_34 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CAHMJFODGBXCBM-ZHACJKMWSA-N N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1 chembl_34 3.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +WDZGGAFMGIOIQS-DHZHZOJOSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1 chembl_34 4.0 4.0 fungi +JMTGUGXQVBQMIV-CMDGGOBGSA-N COc1cccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ATKADZVINWFQOE-SOFGYWHQSA-N O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AYICHAKPDXZAMD-RMKNXTFCSA-N COc1cc(C(=O)/C=C/c2ccc(O)cc2)cc(OC)c1OC chembl_34 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PGLMCDFGQNAYCR-RMKNXTFCSA-N COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC chembl_34 4.0 4.0 fungi +QTUJBJINYXOXOU-VVPCINPTSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QDNZXXUOEAISAT-RYPBKPRJSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCOCCCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KBIKKMPOVGZWIC-YXNGAHLDSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCO)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +WDUPEBRACLDYRF-BIEVYNDWSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCC(O)c3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +XJXOZRUDJHUFCJ-RYPBKPRJSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCCCCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MLRHWXSFSMYDHU-VAEOMOSOSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OBYOGGVJTMFWEP-VPVGYZHLSA-N NCCCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +AWKMSBLCXXVNRW-BKMFJRSUSA-N NCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +HBKAAFBZVBPXTM-JUKRRORLSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNC3CCNCC3)[C@H](O[C@H]3C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H](N)C[C@@H](N)[C@@H]3O)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QPJHFEBSASGXJA-BFVDLQBDSA-N CCCCCCCCN(CCCCCCCC)CCO[C@H]1[C@H](O[C@H]2C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@@H](N)[C@@H]2O)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 5.0 [] [] ['Carbohydrates'] gram-positive +CHMBSIISJNKLKK-JIUOFTOISA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCN(CCCc3ccccc3)CCc3ccccc3)[C@H](O[C@H]3C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H](N)C[C@@H](N)[C@@H]3O)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +RYWSDKBLMBXTJS-NXOURRDFSA-N CN(C)CCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +VZMVSLPNMYGDFN-JCNXQQRHSA-N CC(C)(C)CCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +IKSJDIVWBQZCOS-LYQCSBDLSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNC3C4CC5CC3CC(C4)C5O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +SURXJBNBGCFMSB-GOSBMTRPSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNC3CCCCC3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +RRPKCODAYJMGOZ-GOSBMTRPSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNc3cccc(O)c3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QQYOENRPWJDWEY-VRVYIVGESA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCc3ccc4ccccc4c3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +VZTILYHLRLVDEJ-OETALOSZSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCc3ccc(-c4ccccc4)cc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JEGFZOVESQFEPP-KWRLVFCDSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCc3ccc(C(F)(F)F)cc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OTDRUXWZJFQKHS-RYPBKPRJSA-N COc1ccc(CCNCCO[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@H](CO)[C@H]2O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)cc1 chembl_34, spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +PDYYCHSXKNRTBR-JDXXBXQJSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCCCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +FXPCYBIAJMZMTO-RYPBKPRJSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ZBLUHPSSLJNQHV-VAEOMOSOSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +PVTNOVMZMLAVSN-GOSBMTRPSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ZSRDTPDSCPZFNG-PCISENQNSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNc3ccccn3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +XLPSHPJBQFNMAH-NGNIEYMOSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCc3ccc(N)nc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 7.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +SUBHJSXWGLYIJH-HMUOZHOLSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNc3cnc4ccccc4c3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +XIDXWYZSDNCZSZ-VAEOMOSOSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCc3cccnc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +FCISPNAUJCMUDA-JCNXQQRHSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNc3cccnc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +AHJDGUQMOYBKDU-NSCPTEJBSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCC3CCCNC3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MDZHPNZMPCGKOF-ZINWCFMXSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNC3CCCNC3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +HQLFXZJBXJVGAV-YXNGAHLDSA-N NCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +NZSBQHSEOPZKQI-DVBYJASMSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCN(CCc3ccccc3)Cc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ULXDJBRSZYMQRQ-JDXXBXQJSA-N CC(=O)N(CCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N)CCc1ccccc1 chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +RYWOYAQAVIFICV-KWRLVFCDSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 7.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +LUOICACJDOYCHQ-NGNIEYMOSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCc3ccnc(N)c3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ODDJCOXYKWRHHS-GOSBMTRPSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCc3cccnc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +FJVLHNJZMYGVLT-XXJRHLBLSA-N NCCCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +DSYUCBQPTGWZKU-NXOURRDFSA-N NCCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +XUFVERPMQLESNP-GOSBMTRPSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QXFKAOPZRHHWNU-MXJZLZGSSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OCCNCCc3ccccc3)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +LZOXXZNPYRJIRC-MINMZXEMSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCN3C(=O)c4cccc5cccc(c45)C3=O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ATUZMLKVNGQWRB-UVXFAOACSA-N CC(C)CCCC(C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCO[C@H]5[C@H](O[C@@H]6[C@@H](O)[C@H](N)C[C@H](N)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N)O[C@H](CO)[C@H]5O[C@H]5O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]5N)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 6.0 5.0 [] [] [] gram-positive +IFTBEJPDUVYWED-AMYQGXDPSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCC3CC4CCC3C4)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +SURWMJJZIIDPCB-JACWTOKVSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNC3CCCc4ccccc43)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MPYJSOMXXRHUOU-KWRLVFCDSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +UQAGUKVFESLUAD-UHFFFAOYSA-N O=C(COc1ccc(Cl)cc1)N1N=C(c2ccccc2)CC1(O)c1cc(F)c(Cl)cc1Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FRKXVMMTKVLKGH-UHFFFAOYSA-N Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3Cl)CC2(O)c2cc(F)c(Cl)cc2Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HDAXOBJVHILFDW-UHFFFAOYSA-N Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)c2cc(F)c(Cl)cc2Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GVYGXIOHSOOQPC-UHFFFAOYSA-N O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)CC1(O)c1cc(F)c(Cl)cc1Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CWZNFRXZPSPXPO-UHFFFAOYSA-N COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)C(O)(c3cc(F)c(Cl)cc3Cl)C2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HHEYUHSKPVSKTL-UHFFFAOYSA-N COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3)C(O)(c3cc(F)c(Cl)cc3Cl)C2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RRKUSGHNWKFPAI-UHFFFAOYSA-N O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccccc2)CC1(O)c1cc(F)c(Cl)cc1Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LGEHUSRWUKAJQZ-UHFFFAOYSA-N Cc1ccc(OCC(=O)N2N=C(c3ccccc3)CC2(O)c2cc(F)c(Cl)cc2Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LBPQFXZYCZENDU-UHFFFAOYSA-N COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)C(O)(c3cc(F)c(Cl)cc3Cl)C2)cc1OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +VNXWOAKATUZQDL-UHFFFAOYSA-N COc1ccc(C2=NN(C(=O)COc3ccc(C)cc3)C(O)(c3cc(F)c(Cl)cc3Cl)C2)cc1OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +TUKFWQHOBDWCLJ-UHFFFAOYSA-N COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3)C(O)(c3cc(F)c(Cl)cc3Cl)C2)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JJISZPNKGGOBPA-UHFFFAOYSA-N O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccc(Cl)cc2Cl)CC1(O)c1cc(F)c(Cl)cc1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +GLPVGYPSLGJPRO-UHFFFAOYSA-N O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccc(Cl)cc2)CC1(O)c1cc(F)c(Cl)cc1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +ATYMKSDEIIIALB-UHFFFAOYSA-N COc1ccc(C2=NN(C(=O)COc3ccc(C)cc3)C(O)(c3cc(F)c(Cl)cc3Cl)C2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +OZULCLLLPIEFBL-FUPZROSBSA-M CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]12CO3.[Na+] chembl_34 4.0 fungi +NPTYMHRTUPEDPI-WQTFAPJPSA-M CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]12CO3.[Na+] chembl_34 5.0 fungi +BIMVUBYULGTADL-UHFFFAOYSA-N O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2Cl)CC1(O)c1cc(F)c(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZJDHCXPMUVBUIV-UHFFFAOYSA-N CCCCP(=O)(OCC)OCc1ccccc1Oc1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +COJDHUOVUZNXTR-UHFFFAOYSA-N CCCCCCCCCP(=O)(OCC)OCN1C(=O)c2ccccc2C1=O chembl_34 4.0 [] [] [] acid-fast +KBYFBJGWMSREFL-UHFFFAOYSA-N CCCCP(=O)(OCC)OCCN1C(=O)c2ccccc2C1=O chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +DPRRSTFDCMKGSX-UHFFFAOYSA-N CCCCCCCCCP(=O)(OCC)OCc1ccccc1Oc1ccccc1 chembl_34 4.0 [] [] [] acid-fast +SSRNEPILDIWWSK-UHFFFAOYSA-N CCCCCCCP(=O)(OCC)OCc1ccccc1Oc1ccccc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DKFOKCKRSBOJSP-UHFFFAOYSA-N CCCCCCP(=O)(OCC)OCc1ccccc1Oc1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WGEVNFSRYRFJBN-JDXXBXQJSA-N COc1cc(CCNCCO[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@H](CO)[C@H]2O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)cc(OC)c1 chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JXFCPNHGRLWSST-WDEREUQCSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +XOAPJGFYLNGNIU-JQPWBFAESA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O chembl_34 3.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZLICIITZJTYKAQ-DIOULYMOSA-N COc1c(N2CC[C@@H](C3(N)CC3)C2)ccc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KGPGQDLTDHGEGT-SZUNQUCBSA-N CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +APAJFZPFBHMFQR-UHFFFAOYSA-N O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QBPFLULOKWLNNW-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GUEIZVNYDFNHJU-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21 chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FCDLCPWAQCPTKC-UHFFFAOYSA-N O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34, spark 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LQGUBLBATBMXHT-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34, spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BTXNYTINYBABQR-UHFFFAOYSA-N Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KUCQAANLNDMSID-XECNVCPKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DZMQSCPYQBRKAL-KQABZVHKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O chembl_34 3.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WSWFVLJUZVKGFR-TZLPRESHSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BVMUBGNLFZVSOM-TZLPRESHSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JDRZCQWNKQEZFK-VUTJJOMBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XMHLCLJZGBTXHI-VUTJJOMBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WCXLQODUDJKKQX-VUTJJOMBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OZYLIACHMZMPSQ-WSBGAMLYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(N)=O chembl_34 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZJGCHABKTYDXBD-PZTRACQISA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YNLTUZREMSWKOU-ICUZQOFOSA-N CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.5 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HJJVFFGTJLYZTO-BSIYUKIASA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KMFYZHFQUYMYCV-UAIMMPECSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GERVIQLOHMRDLM-ICUZQOFOSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.5 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FYOGVZLGEBSQDK-FBLCKTEKSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.5 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NXHSAJUMXNEADM-UAIMMPECSA-N N=C(N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.5 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AFQJQOWMMCKQMG-ZUGOWIEXSA-N N=C(N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KPKQUHZPWUZOOO-OXDCXRMESA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HJLXDEDANLBUJC-NBXGXOMESA-N C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YDMAXBCJQAOOCQ-ZUGOWIEXSA-N N=C(N)NCCC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XWMXINBNTFVWLY-OXDCXRMESA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XXHKEAVLONVTLB-NBXGXOMESA-N C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NNBPKGRPYJMTQF-IRHHXSGESA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SVJOFFOWBXBALB-IRHHXSGESA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DJZBRNJWMSCITP-JMUTVTBTSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RGVRTTATOSYCOW-XKDLMXNVSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YRVCHMFQQVGLDS-KBYKQMHASA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SGYMKUKCRBHXRR-XKDLMXNVSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HZAVXBSHFFLBQS-GRSBIJHLSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YIAPXJMONLWKFA-AJCADXFCSA-N Cl.N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DLMVFBUQSPWMMV-ZBZKAUHLSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +GSICMCNHDQJHCQ-GRSBIJHLSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +URUMWALTYWRCQW-YWSCFLIXSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BOYYIDDGVFZZJM-YWSCFLIXSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BQOQLSGKTXCYNI-CBPOHDPJSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GVVPNVSMYYYIIT-CBPOHDPJSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZIAQADNXELWHQV-VKPVBIBMSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZQXQPJZFLPOAQL-VKPVBIBMSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.5 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VXYMLUQKNVXGRO-GMVZEVIXSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XGJRKVWYDADTRD-GMVZEVIXSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UCKGVIJNNIKNOL-MUNBCXBRSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZAFZLRVVODMLII-MUNBCXBRSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZPRWVCBAGWEHPP-MUNBCXBRSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +APKVLRSRFKYTCN-MUNBCXBRSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KTQJQBGCVPMTOH-ZNTUHGOWSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SGUHWBNVYNGWLO-AQABPWJSSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NGGJHXLSINREHX-NFVCLNOSSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DJWWGYYDGZKYJO-BBOCUYSGSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UPRJTUOHJBDPEY-KZGBVTNISA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZHWHRVNILVGTNT-NQVUDXMPSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ONVDCRZSGOMUEF-ZNTUHGOWSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +OLUZPCFQWHMHID-IVVHZPEWSA-N CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WGGMCZLSMVIRJW-ZQVMFPPPSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YOARAHHKDGRCMV-ADJMOADNSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AHKDHLNMAUTHEN-CUIYFMOZSA-N CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZUBQHOCAOHOJPK-URHXBIHKSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DXDHDZYKHTVHFQ-AXIBDBFPSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AWSWAAAPQZIYPE-JGXPRZFHSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ODBZDYIERFDRTN-BTINJRJPSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RCPCIOIVKWAFEU-CKSGMTPNSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SWQOBAGAHJSCJY-XTCJIKEDSA-N CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HQUQTZXQZOEOEU-CWZMHGKMSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GCYHKGORQUIQLT-VOOMSZIKSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RFVYSFMCXIWJOY-HAQFKNNNSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HWTXXQATWAGJKC-NGYUNXDVSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IXXYGMNWFIDZDX-GQZCNPPZSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.5 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +URIMCUCUDKWYCW-UHFFFAOYSA-N Cc1cc(C2=NN(C(=S)Nc3ccccc3C)C(c3ccc(Cl)cc3)C2)ccc1O chembl_34 5.0 [] [] [] acid-fast +FWKZAPFFXGKRCD-UHFFFAOYSA-N Cc1cc(C2=NN(C(=S)Nc3ccccc3C)C(c3ccc(F)cc3)C2)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OQRARBGKUBHCHV-UHFFFAOYSA-N Cc1cc(C2=NN(C(=S)Nc3ccccc3C)C(c3ccc(N(C)C)cc3)C2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YUUYJMDTZPPDTG-UHFFFAOYSA-N Cc1cc(C2=NN(C(=S)Nc3ccccc3C)C(c3cccc([N+](=O)[O-])c3)C2)ccc1O chembl_34 5.0 acid-fast +YFCYSRNNPCLGDV-UHFFFAOYSA-N Cc1cc(C2=NN(C(=S)Nc3ccccc3C)C(c3c(Cl)cccc3Cl)C2)ccc1O chembl_34 5.0 [] [] [] acid-fast +RFNKUGCLHYTASK-UHFFFAOYSA-N Cc1cc(C2=NN(C(=S)Nc3ccccc3C)C(c3ccccc3Cl)C2)ccc1O chembl_34 5.0 [] [] [] acid-fast +JCAHKJJDKFYGFD-UHFFFAOYSA-N COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)CC1c1ccc(OC)c(OC)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XOIJLVNDHYUTSR-UHFFFAOYSA-N COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)CC1c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DXDKBRIBFRBWFH-UHFFFAOYSA-N COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)CC1c1ccc(N(C)C)cc1 chembl_34 5.0 [] [] [] acid-fast +KRQDQQNCIGJMMW-UHFFFAOYSA-N COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WGRFYZYGYGIFRM-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(O)c(C)c3)=NN2C(=S)Nc2ccccc2OC)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FIUZVDREGCVCRT-UHFFFAOYSA-N COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)CC1c1c(Cl)cccc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QPSHSPMLIWPGEK-UHFFFAOYSA-N C=C1C(=O)ON(C)C1C(C)CCC chembl_34 4.0 [] [] [] gram-negative +CWDNPAYYLRPESP-UHFFFAOYSA-N C=C1C(=O)ON(C)C1c1ccc(C)cc1 chembl_34 4.0 [] [] [] gram-negative +AEXVLDHIFPPMAX-UHFFFAOYSA-N c1csc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)c1 chembl_34 6.0 6.0 [] [] ['Terpenoids'] fungi +UYWHHKLXBHGHIE-UHFFFAOYSA-N O=C(NNC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RTZJCLBLNIVCJS-UHFFFAOYSA-N COc1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1OC chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +UJHBADHHLOALRV-UHFFFAOYSA-N O=C(NNC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 6.0 gram-positive +KZDFUFRAYZYTHU-UHFFFAOYSA-N O=C(NNC(=S)NC12CC3CC(CC(C3)C1)C2)c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GTFCRRSSDUNNEV-UHFFFAOYSA-N O=C(NNC(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] fungi +ONCQZQVZSXEDPY-UHFFFAOYSA-N Clc1ccc(-c2nnc(NC34CC5CC(CC(C5)C3)C4)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WQCVRYMOGZHNFV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(NC34CC5CC(CC(C5)C3)C4)s2)cc1 chembl_34 6.0 6.0 gram-positive +DKWTXPZEIASXRU-UHFFFAOYSA-N C1C2CC3CC1CC(Nc1nnc(C45CC6CC(CC(C6)C4)C5)s1)(C2)C3 chembl_34 6.0 [] [] [] fungi +CUKPTMJXXTVPSU-IBGZPJMESA-N O=C(c1ccccc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RJOWXICICPFHLU-ZDUSSCGKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34, spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CMFNRPDJXUCILI-INIZCTEOSA-N O=C(C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cccs1 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LBRNAVPZTFNANT-INIZCTEOSA-N O=C(c1cccs1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NBKJVOPKYNKTGD-INIZCTEOSA-N O=C(c1ccco1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KZMWWXYZTYRRNG-INIZCTEOSA-N O=C(c1cccnc1Cl)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HSQAINPPJVNCNB-SFHVURJKSA-N O=C(c1ccncc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WYLMAHMLEQGMMR-SFHVURJKSA-N O=C(c1cccnc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RBFBITIQNQMDPY-FKIZTMCRSA-N O=C(/C=C/c1ccccc1Cl)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IIJPNWLNXQIOPW-JLXBBBJOSA-N O=C(/C=C/c1ccccc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RBNGETGKXOEUME-FQEVSTJZSA-N COc1ccc(C(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OLXJVTWGCJRRCD-FQEVSTJZSA-N COc1cccc(C(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PNRCZWXGMDQSAZ-SFHVURJKSA-N COc1ccccc1C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DWLVZDKDYAFKNB-FQEVSTJZSA-N Cc1ccc(C(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JFTFVFULNSWPEJ-FQEVSTJZSA-N Cc1cccc(C(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZCNTYSJWSUZAU-IBGZPJMESA-N Cc1ccccc1C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FIZYHQOFZRWQHA-IBGZPJMESA-N O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 gram-positive +LHFWYZPUYLDENI-IBGZPJMESA-N O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 gram-positive +NYAXDNQGKBLVPR-KRWDZBQOSA-N O=C(c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 gram-positive +GSCYRFQSZLEHEL-IBGZPJMESA-N O=C(c1ccc(F)cc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FFUYKMQWUAADBH-IBGZPJMESA-N O=C(c1cccc(F)c1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DVFABCPRSMZVDP-KRWDZBQOSA-N O=C(c1ccccc1F)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FBKINEMWIRHHNI-IBGZPJMESA-N O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SHBQXDDRDNFXTP-KRWDZBQOSA-N O=C(c1ccccc1Cl)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QFNVOJVCTGZJGY-FQEVSTJZSA-N O=C(Cc1ccccc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VUNUMUBRGXERBC-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QCKJNVWFNOAJMP-IBGZPJMESA-N Cc1cccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FSNZFLBWHLOWEH-IBGZPJMESA-N Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IFQWVBGDXZAILU-INIZCTEOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c(F)c1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RWWHWXPUOOXHDC-VYYCAZPPSA-N O=C(N/N=C\N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XQOWKITYGSKHHU-UHFFFAOYSA-N O=C(N/N=C/NCc1ccccn1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GMPSGJQLYPWXRH-UHFFFAOYSA-N O=C(NN/C=N/C(=O)c1cnccn1)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OLTOCCMXWOCMPM-UHFFFAOYSA-N O=C(/N=C/Nc1ccc(C(=O)O)c(O)c1)c1cnccn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WQEGTQJIODYHTE-UHFFFAOYSA-N O=C(N/N=C/NNC(=O)c1ccncc1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HKCGCJVEXDQUOU-UHFFFAOYSA-N O=C(N/N=C/Nc1ccc(C(=O)O)c(O)c1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LSIFNVCQFSFQFG-UVHMKAGCSA-N O=C(/N=C/N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cnccn1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UVPDJHLKBHOCIA-KDMKLGJPSA-M C[C@]12CC[C@@H]3c4ccc(OCCCCCCC[n+]5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O.[Br-] chembl_34 5.0 6.0 acid-fast +NTUAEZDCVGUKKY-UHFFFAOYSA-M CC(=O)[n+]1ccccc1.[Br-] chembl_34 6.0 5.5 gram-positive +RRSBOZISJGAASX-UHFFFAOYSA-N Cc1ccc(CSc2ccncc2)cc1 chembl_34 4.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OAWVEZYIJSKVCK-UHFFFAOYSA-N Clc1ccc(CSc2ccncc2)cc1 chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WHHDQCXCEKZXHK-UHFFFAOYSA-N c1ccc(CSc2ccncc2)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OIJWPFBXYXLKMP-LEQBLGGBSA-M Cc1ccc(CSc2cc[n+](CCCCCCCOc3ccc4c(c3)CC[C@@H]3[C@@H]4CC[C@]4(C)C(=O)CC[C@@H]34)cc2)cc1.[Br-] chembl_34 6.0 5.5 gram-positive +BLEAOJZOJVKGJC-ZOYDMEMKSA-M C[C@]12CC[C@@H]3c4ccc(OCCCCCCC[n+]5ccc(SCc6ccc(Cl)cc6)cc5)cc4CC[C@H]3[C@@H]1CCC2=O.[Br-] chembl_34 6.0 5.5 gram-positive +BMAQZVHNSXAPJM-ZOYDMEMKSA-M C[C@]12CC[C@@H]3c4ccc(OCCCCCCC[n+]5ccc(SCc6ccccc6)cc5)cc4CC[C@H]3[C@@H]1CCC2=O.[Br-] chembl_34 6.0 6.0 gram-positive +JSJDBSVULAHENA-PIHLINDFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)Nc2ccc(Cl)cc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 4.0 gram-positive +CENLJTYJANLOJT-BICOPXKESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JMGNCACGGPDTEU-YLZBNPDFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AZWMLKZXGYQAIY-XKGHMTGSSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NOJYPATYKJKXRY-UPWXRZMKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)Nc2ccc(Cl)cc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NAFRLZBEICCREC-NKEQSMDASA-N CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UGFSBZPCNFLJSV-VZLPNMLZSA-N CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)Nc2ccc(Cl)cc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZGFKLTQYAIUEQR-QEYCUNLNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 gram-positive +AAULQOBOWPLXLU-JSGCOSHPSA-N CC(C)(O)[C@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1O chembl_34 4.5 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +QZQGLRFURVFIFL-UHFFFAOYSA-N CC(C)(O)c1cc2c(o1)C(=O)c1ccccc1C2=O chembl_34 4.5 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +JEXUSWQCJDSVMY-NSHDSACASA-N CC(C)(O)[C@@H]1CC2=C(O1)C(=O)c1ccccc1C2=O chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +UGSFSPKOZZJEIG-VHNYOPLKSA-N CO[C@@H]1C/C=C\C=C\C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O[C@H]([C@H](C)[C@H](O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)/C(C)=C/CCC(=O)O)C[C@H](O)CCC1 chembl_34 6.5 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GXMRGBYLRDNPLA-UHFFFAOYSA-N Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 chembl_34 5.0 acid-fast +LTTAERJCOXRVGY-PYCFMQQDSA-N O=C1/C(=N\NC(=S)NC2CCCCC2)c2cc([N+](=O)[O-])ccc2N1CN1CCOCC1 chembl_34 5.0 acid-fast +TUIXVQYWFSEXHA-UHFFFAOYSA-N c1ccc(-c2nnc(-c3ccncc3)o2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YPHMISFOHDHNIV-FSZOTQKASA-N C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1 chembl_34 5.0 3.5 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +NCQSCMXQDFNABK-POHAHGRESA-N O=C1S/C(=C\c2sc(Cl)nc2Cl)C(=O)N1Cc1ccccc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +FRKYBHLPKWMNCI-WZUFQYTHSA-N O=C(CN1C(=O)S/C(=C\c2sc(Cl)nc2Cl)C1=O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +QDXXAVSHXCJGCR-NYYWCZLTSA-N O=C(CN1C(=O)S/C(=C/c2sc(Cl)nc2Cl)C1=O)c1ccc(Cl)cc1Cl chembl_34 5.0 5.0 5.0 [] [] [] fungi +QDXXAVSHXCJGCR-WCIBSUBMSA-N O=C(CN1C(=O)S/C(=C\c2sc(Cl)nc2Cl)C1=O)c1ccc(Cl)cc1Cl chembl_34 5.0 5.0 5.0 [] [] [] fungi +VJFIQKCYMIGONH-WZUFQYTHSA-N O=C(CN1C(=O)S/C(=C\c2sc(Cl)nc2Cl)C1=O)c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +UXPGDHAFLNBDMM-VZUCSPMQSA-N O=C(CN1C(=O)S/C(=C/c2sc(Cl)nc2Cl)C1=O)c1ccc(Cl)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +UXPGDHAFLNBDMM-WZUFQYTHSA-N O=C(CN1C(=O)S/C(=C\c2sc(Cl)nc2Cl)C1=O)c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XBTIGEPSMVLEJD-WZUFQYTHSA-N O=C(CN1C(=O)S/C(=C\c2sc(Cl)nc2Cl)C1=O)c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IYTIHRXESWYNDA-WDZFZDKYSA-N O=C(CN1C(=O)S/C(=C\c2sc(Cl)nc2Cl)C1=O)c1ccccc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PNJCZEIPCHFKNS-YHYXMXQVSA-N O=C1S/C(=C\c2sc(Cl)nc2Cl)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +CCAIWBKCHYBPNY-WMZJFQQLSA-N O=C1S/C(=C\c2sc(Cl)nc2Cl)C(=O)N1Cc1ccc(Cl)cc1Cl chembl_34 5.0 5.0 5.0 [] [] [] fungi +UNTDAMZZHIILNF-YHYXMXQVSA-N O=C1S/C(=C\c2sc(Cl)nc2Cl)C(=O)N1Cc1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +WGKHZPQWABVYOX-YHYXMXQVSA-N O=C1S/C(=C\c2sc(Cl)nc2Cl)C(=O)N1Cc1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +VRKBIYDEMDUENJ-YHYXMXQVSA-N O=C1S/C(=C\c2sc(Cl)nc2Cl)C(=O)N1Cc1ccc(F)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +SXUQDWZBHREYRP-HIAZDOBYSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCN chembl_34 6.0 gram-positive +PEXHPYRNVUJIET-GJJVEMEUSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@@H]1CN[C@H](C(=O)N(C)C)C1 chembl_34 6.0 gram-positive +VGBHZPKVGYCGNE-DRZUPDRUSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@@H]1CN[C@H](C(=O)O)C1 chembl_34 6.0 gram-positive +GWIOZWOERFFKFV-NLSYLKPISA-N COC(=O)[C@@H]1C[C@H]([n+]2cn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)CN1 chembl_34 6.0 gram-positive +IXUDBQWZANZBNU-IRHXVLAXSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C1CCNCC1 chembl_34 6.0 gram-positive +HLTDATBIKPXFFL-RBDSIQFVSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCS(=O)(=O)CCN chembl_34 6.0 gram-positive +IKVXNGPNXVRFJI-RBDSIQFVSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCSCCN chembl_34 6.0 gram-positive +YCIIVKJNNKQSHZ-HWJSUCPMSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@H](O)CN chembl_34 6.0 7.0 gram-negative +HCRCRUBZHWTMMU-BOVGIHKQSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@@H](CN)OCF chembl_34 6.0 gram-positive +LGDQUAQZPVFLPL-BOVGIHKQSA-N CO[C@H](CN)C[n+]1cn2cc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc2c1SC chembl_34 6.0 gram-positive +VVEWHVDXWCBCJA-SPSJUYOASA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@H](C)CN chembl_34 6.0 gram-positive +YWNIYKGBNATREY-NLSYLKPISA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@@H]1CN[C@H](CO)C1 chembl_34 6.0 gram-positive +LFEFPTCLUIGEKE-AUECHSEWSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(CSC(=N)N)c1 chembl_34 6.0 gram-positive +QRIAJARBQYUJFW-GZZJDILISA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCSC(=N)N chembl_34 6.0 gram-positive +DTKRYBIRHWKRKV-WQZURDFPSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@H]1CCN(C(C)=N)C1 chembl_34 6.0 gram-positive +ZRTIEVLCLFXALA-IRHXVLAXSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCNC(C)=N chembl_34 6.0 gram-positive +ZNEBXFPOKVXVTB-RBDSIQFVSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCNC=N chembl_34 6.0 gram-positive +VJTJOQYHVXAAPF-SCYJSFNGSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1C[C@@H]1CCCN1 chembl_34 6.0 gram-positive +NIAIBVHRTURHDX-GLRJYAJPSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@H]1CCNC1 chembl_34 6.0 gram-positive +SCCXHQBNUOFBAW-NSNWQYSKSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCCCCN chembl_34 6.0 gram-positive +MHVQMYSEAVBGPS-RBDSIQFVSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCCN chembl_34 6.0 gram-positive +OCEQQDIMOUJCIF-GZZJDILISA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCCN chembl_34 6.0 gram-positive +QDYUSAJJDOBXBM-UHFFFAOYSA-N O=c1ccn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 chembl_34 5.0 6.0 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +IWQJEAWVHIBCDP-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)ccc2c1=O chembl_34 4.5 6.0 [] [] ['Alkaloids'] gram-negative +WKMXYIKYILIQNF-ZHZULCJRSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XHOUFBDSZQJITN-UCQKPKSFSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +VHLDDORBWSXFLG-HAHDFKILSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +KUPXIPFNVROZOM-HAHDFKILSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LCVWJTOYRHDMME-HAHDFKILSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +HAPLHOITXKIMMQ-WGARJPEWSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)c(Oc4ccc5c(c4)OCO5)c3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VOZWLVGGLQJBKU-UQQQWYQISA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)c(Oc4ccccc4)c3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LENKPGVGQAEXOJ-MOSHPQCFSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YHBYDQFNBJUJFD-ODLFYWEKSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YSZPWIVASDXVDK-UYRXBGFRSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +PIGNPWWOZWPABG-UYRXBGFRSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XFRWGAYRLQDVTD-UYRXBGFRSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +NPCNOTSOLVEFNN-ZHZULCJRSA-N CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2C1c1ccc(SC)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JZKVDYUARGQLHH-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NNc2nc(-c3ccc(O)c(O)c3)cs2)c1 chembl_34 1.0 2.0 1.0 [] [] ['Alkaloids'] gram-negative +RIOVBLYKCBOMFM-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NNc2nc(-c3ccc(O)c(C(N)=O)c3)cs2)c1 chembl_34 2.0 2.0 2.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +HWCXAAHXBXIABU-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)c1 chembl_34 1.0 1.0 1.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HNZGZVMMHLRHRJ-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NNc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c1 chembl_34 1.0 2.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HJIJOSDTLXCUBW-RUDMXATFSA-N NC(=O)N/N=C/C1=CC([N+](=O)[O-])=CC1 chembl_34 2.0 2.0 gram-positive +JGJSQFSHLAUCJS-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NNc2nc(-c3ccnc(Cl)c3)cs2)c1 chembl_34 1.0 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KHMUFLSUIUXXFO-UHFFFAOYSA-N COc1ccc(-c2csc(NNC(=O)c3cc(OC)ccc3Br)n2)cc1 chembl_34 1.0 1.0 [] [] ['Alkaloids'] fungi +IBFPJTVVLAJUEO-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NNc2nc(-c3ccc(Cl)cc3)cs2)c1 chembl_34 1.0 1.0 [] [] ['Alkaloids'] fungi +PGVXYOKEWMOJKP-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NNc2nc(-c3ccccc3)cs2)c1 chembl_34 1.0 [] [] ['Alkaloids'] fungi +ZHJGZQSPESFFBT-UHFFFAOYSA-N Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2cccc3ccccc23)n1 chembl_34 5.0 5.0 5.0 fungi +FSOIHOIOSOLAHU-UHFFFAOYSA-N Nc1nc(-c2cccc([N+](=O)[O-])c2)cc(-c2cccc3ccccc23)n1 chembl_34 5.0 5.0 5.0 fungi +CPBGMSXRYKGITP-UHFFFAOYSA-N Nc1nc(-c2ccc(Cl)cc2)cc(-c2cccc3ccccc23)n1 chembl_34 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +ZLWVTEVLDWNHDD-UHFFFAOYSA-N Nc1nc(-c2cccc(Cl)c2)cc(-c2cccc3ccccc23)n1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +URVROQPRBVLBDP-UHFFFAOYSA-N Nc1nc(-c2ccccc2Cl)cc(-c2cccc3ccccc23)n1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KLQLPDHSYBBOCT-UHFFFAOYSA-N Nc1nc(-c2ccc(F)cc2)cc(-c2cccc3ccccc23)n1 chembl_34 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +HZDGKOUYVSTGDA-UHFFFAOYSA-N Nc1nc(-c2ccccc2)cc(-c2cccc3ccccc23)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +CKLMIAATVDSYLW-UHFFFAOYSA-N COc1ccccc1-c1cc(-c2cccc3ccccc23)nc(N)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +WAPFHJPTNNNFDH-UHFFFAOYSA-N COc1ccc(-c2cc(-c3cccc4ccccc34)nc(N)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +YAUSOYHEGDGMRE-VQTJNVASSA-N COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc2ccccc2Cl)ccc1OC(C)=O chembl_34 3.0 [] [] ['Amino acids and Peptides'] fungi +PPJDXMLBMNMRBZ-VQTJNVASSA-N COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc2cccc(Cl)c2)ccc1OC(C)=O chembl_34 3.0 [] [] ['Amino acids and Peptides'] fungi +DAYZCZUIGIJZDM-VQTJNVASSA-N COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc2ccc(Cl)cc2)ccc1OC(C)=O chembl_34 3.0 [] [] ['Amino acids and Peptides'] fungi +OLRBAKYRFREWJT-VQTJNVASSA-N COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc2ccccc2[N+](=O)[O-])ccc1OC(C)=O chembl_34 2.0 fungi +DJEALGLAMHBVPX-VQTJNVASSA-N COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OC(C)=O chembl_34 3.0 fungi +PMQZLHZXZVZVKO-VQTJNVASSA-N COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1OC(C)=O chembl_34 2.0 fungi +VBJUIXCAASWCLF-DHDMKROQSA-N O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)N1c1ccccc1 chembl_34 3.0 fungi +OSEIQGWIARQFJF-QQIVJABXSA-N O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)N1c1ccc(F)cc1 chembl_34 3.0 fungi +UGZWWRYBRWMYCV-QQIVJABXSA-N O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)N1c1ccc(Cl)cc1 chembl_34 3.0 fungi +JADTWJUHAGRTAB-DHDMKROQSA-N O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc2O)N1c1ccccc1 chembl_34 2.5 fungi +AIJIDDDBVXGUFC-QQIVJABXSA-N O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc2O)N1c1ccc(F)cc1 chembl_34 2.0 fungi +MRATWVRXFDCVEG-QQIVJABXSA-N O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc2O)N1c1ccc(Cl)cc1 chembl_34 3.5 fungi +QFGYHMSJNSEXDC-QQIVJABXSA-N O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc2O)N1c1ccc(Br)cc1 chembl_34 2.0 fungi +ORJUXTKHVTWGPB-VQTJNVASSA-N COc1cc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc2ccccc2)ccc1OC(C)=O chembl_34 2.0 [] [] ['Amino acids and Peptides'] fungi +YMDKJHVAPBNNNV-QQIVJABXSA-N O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)N1c1ccc(Br)cc1 chembl_34 2.0 fungi +GZXAOMWZGMWGGO-UHFFFAOYSA-N CN(C)CCOc1ccc(C(c2ccc(O)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +YWQVENNSVHONQN-UHFFFAOYSA-N Oc1ccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +FVAUFGXZKUEVAE-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccc(O)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DLBLNSNJKLOGKW-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +LYBLTSFSNNWRDY-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +DMKDOSAELHYGRG-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +OYNUVNXFQQDBMD-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN(C)C)cc2)c2cc3ccccc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +CIHDOBRPBFRYRH-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN(C)C)cc2)c2c3ccccc3cc3ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QXGYYIIXFSURBI-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN3CCCCCC3)cc2)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HUGPOKQFPMHWDN-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XUKMGDYJPVBSDG-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN3CCCC3)cc2)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WIUKUUCUXDMLKU-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccc(OC)cc2)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HLEWXLJVILYJFC-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cccnc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BPEKKXNZTCOTQJ-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN3CCCC3)cc2)c2cccnc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UEOTUPOFMRKPAU-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccc(OC)cc2)c2cccnc2)cc1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +IXIZKBLFGKXQTP-YDZHTSKRSA-N O=C(N/N=C/CCCCCCCc1cccc(O)c1C(=O)O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WHSDKBMFZKVXBC-FSJBWODESA-N O=C(N/N=C/CCCCCCCc1c([N+](=O)[O-])ccc(O)c1C(=O)O)c1ccncc1 chembl_34 5.0 acid-fast +PPKPILYWRLEESI-UHFFFAOYSA-N c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccncc3)n2)cc1 chembl_34 5.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SDJMPKBMUQVWLU-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccccn3)n2)cc1 chembl_34 3.0 4.0 4.0 fungi +HZQNGRKBCCZGKK-UHFFFAOYSA-N Clc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccccn3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BZPXACIPFALKGB-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccccn3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JKGIVAZVPYQJOQ-UHFFFAOYSA-N Cc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccccn3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VNFQELVIWYYYBB-UHFFFAOYSA-N c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccccn3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JTUKNZYACBWZPB-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cccnc3)n2)cc1 chembl_34 4.0 4.0 4.0 fungi +KRRYFZRUFQAFDB-UHFFFAOYSA-N Clc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cccnc3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PRDFSARUFIZQFL-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cccnc3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YWHYNYIOLZNYSA-UHFFFAOYSA-N Cc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cccnc3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SSMCXEJCSXSLRG-UHFFFAOYSA-N c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cccnc3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LEMMZMUWHCFRKG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccncc3)n2)cc1 chembl_34 4.0 4.0 4.0 fungi +DZAUHMQHEFSHLH-UHFFFAOYSA-N Clc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccncc3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DGNJFBYVFPNFDD-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccncc3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SPONZFNPNYGFCN-UHFFFAOYSA-N Cc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccncc3)n2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XCUQQNRWWCWVOP-UHFFFAOYSA-N CN1CCN(CC#N)CC1 chembl_34 3.5 3.5 3.0 gram-positive +ZAZQLPKNEYEAIO-UHFFFAOYSA-N N#CCCN1CCN(CCO)CC1 chembl_34 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QXQYJEMSNUMUPO-UHFFFAOYSA-N N#CCCN1CCN(CCC#N)CC1 chembl_34 3.5 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HLNMXIRDXNHGRY-UHFFFAOYSA-N COc1ccccc1N1CCN(CCC#N)CC1 chembl_34 3.5 3.5 3.0 gram-positive +KTXUJUPSPCFJME-UHFFFAOYSA-N N#CCCN1CCN(c2ccccc2)CC1 chembl_34 4.0 3.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XMZMOGFGIJQCHN-UHFFFAOYSA-N CN1CCN(CCC#N)CC1 chembl_34 4.0 4.5 gram-negative +CMNAMTJQXKKSGP-UHFFFAOYSA-N COc1ccccc1N1CCN(CC#N)CC1 chembl_34 3.0 3.5 gram-negative +ATUPEPBRQNHPDY-UHFFFAOYSA-N N#CCN1CCN(Cc2ccccc2)CC1 chembl_34 4.5 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ONNCTSYEIOXVCV-UHFFFAOYSA-N N#CCN1CCN(c2ccccc2)CC1 chembl_34 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZLBPJGDFGWPGRU-PXTSUWAFSA-N COC(=S)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccccn3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XUNNIJHMPKRHBF-IHVVCDCBSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ncc[nH]3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ULWOKRVZUWLHBX-GJBLVYBDSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3nccn3C)c(F)c2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HGZLHLGQFGUHAW-BVBGJJFLSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3cccs3)c(C)c2)C(=O)O1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NZXDLJIQOHMPLQ-ZKKXHLJNSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccco3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OFTOOJFWLSMVFT-WHWKNOJMSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccccn3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SUJWTHOKFKQIMS-IJDCCNJMSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccco3)cc2)C(=O)O1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NHXZNVZTCZJHBG-HKMNZKMDSA-N CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccccn3)cc2)C(=O)O1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JQQPMBLFBURMTM-RRPUDGLYSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1 chembl_34 4.0 gram-positive +LGHHKRNDNZAVEK-VQFGERMISA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)C(=O)O1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LDNKPUPPXNUOIG-BESKYLIDSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)C(=O)O1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MJRMCCLARVFJDN-FTRVTGCNSA-N CO/N=C(\CNS(C)(=O)=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WAWHTEHGJBMVIS-BVPAZFSSSA-N CO/N=C(\CNC(C)=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 7.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JOVDVOAOJNDPOI-AOOORPCWSA-N CCCNS(=O)(=O)NC/C(=N\OC)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZPHBLUOAYWHTIP-UOUBZLOWSA-N CO/N=C(\CNS(=O)(=O)N(C)C)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.5 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VIFYHZSZHFORKM-UOUBZLOWSA-N CCS(=O)(=O)NC/C(=N\OC)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OESAFECDFBFSSN-NVPQJBPMSA-N CO/N=C(\CNC(N)=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SAPJIYPYOWDKGF-QFOFMFPASA-N CO/N=C(\CN)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HZGLAOVVBXROPB-ANHLGGBFSA-N CCNS(=O)(=O)NC/C(=N\OC)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 7.0 7.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KXUDAUFRWDYOHI-IJZKTRLRSA-N CNS(=O)(=O)NC/C(=N\OC)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 chembl_34 8.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HOOLTRIXJPJPOP-UHFFFAOYSA-N CS(=O)(=O)c1ccc(OCc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RWCQGKQWYQKYBH-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BNHFBFNHPRYNTG-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UBADINAJOYNQPQ-UHFFFAOYSA-N CSc1ccc(OCc2nnc3n2N=C(NC(=O)c2ccccc2O)CS3)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UIUTZXCWKNAKBK-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3sc(-c4ccccc4O)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CQSNSMMJPUBZDY-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3sc(-c4cccc(Cl)c4Cl)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FZJGSPZCBVYNRB-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3sc(-c4ccccc4N)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WWBDKBBOUZLXDX-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3sc(-c4ccc(OC)cc4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SXTISKJYIQEHSE-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3sc(-c4ccccc4Cl)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KAFLXUWVNFLHOZ-UHFFFAOYSA-N CSc1ccc(OCc2nnc3sc(-c4ccccc4Cl)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QKYKAFBRRIDSSU-UHFFFAOYSA-N CSc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +CLPDTASQVIURMO-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3n2N=C(NC(=O)c2ccccc2O)CS3)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RVQIEVZCJQUOOM-UHFFFAOYSA-N CSc1ccc(OCc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GTQSBUXQQULLLZ-UHFFFAOYSA-N CSc1ccc(OCc2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DKRABHICMOQDFM-UHFFFAOYSA-N CS(=O)(=O)c1ccc(OCc2nnc3sc(-c4cccc(Cl)c4Cl)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VVZAZMWWTJRVBI-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XQZXFZQVAHRPEI-UHFFFAOYSA-N CCSc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IIMKGKPKCYMGIV-UHFFFAOYSA-N CSc1ccc(OCc2nnc3sc(Cc4ccccc4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KMUCWRIQADCEQP-UHFFFAOYSA-N CSc1ccc(OCc2nnc3sc(-c4cccc(Cl)c4Cl)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AKXMEMVAFPZRLZ-UHFFFAOYSA-N CSc1ccc(OCc2nnc3sc(-c4ccc(N)cc4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XHEAFXFCQSLIER-UHFFFAOYSA-N COc1ccc(-c2nn3c(COc4ccc(SC)cc4)nnc3s2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NCAJDNSPRSJEMP-UHFFFAOYSA-N CSc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XHMVGWPMLPBRHB-UHFFFAOYSA-N CS(=O)(=O)c1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DDXXVDSPGLCJQB-UHFFFAOYSA-N CS(=O)(=O)c1ccc(OCc2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AIZDVXIDHZDTJZ-UHFFFAOYSA-N CS(=O)(=O)c1ccc(OCc2nnc3n2N=C(NC(=O)c2ccccc2O)CS3)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RPEXWDGBNNZJKB-UHFFFAOYSA-N CS(=O)(=O)c1ccc(OCc2nnc3sc(Cc4ccccc4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CAPFPFRGOJDKTN-UHFFFAOYSA-N CS(=O)(=O)c1ccc(OCc2nnc3sc(-c4cccc(Cl)c4)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OXAONRMAONZJHQ-UHFFFAOYSA-N CS(=O)(=O)c1ccc(OCc2nnc3sc(-c4ccccc4Cl)nn23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NXBBRHNHOKWHKU-SRYPRDQNSA-N NC[C@@H]1C[C@H](N)CN1c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ORKPRBHRKDQIJP-KMKVIZFGSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](CN)C[C@H](CN)C4)n3)cc2O)cc1 chembl_34 5.0 [] [] [] gram-positive +DFZBHYLMJLPXHM-ALFLXDJESA-N NC[C@@H]1C[C@H](CN)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HRINHTNNVDNTTP-RVNSJZFSSA-N NC[C@@H]1C[C@H](CN)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 [] [] [] gram-positive +FEVVRWDBDHLVIX-OWPBHNNHSA-N CN[C@@H]1C[C@H](NC)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CMEDFHDZGHLZTQ-PLQXJYEYSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N(CCN)CCN)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2O)cc1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FHVMREIZNCAKQZ-HDICACEKSA-N NCCN(CCN)c1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)c(O)c2)nc(N2C[C@H](N)C[C@H](N)C2)n1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HBUKJTYQIGKOCO-BGYRXZFFSA-N NCCN(CCN)c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KQYJJWNXQDDZAU-AMBYYYRHSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)[C@@H](N)C3)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IIPJQRSNLDGJIW-FKYXBBJVSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@@H](O)[C@@H](O)C4)n3)cc2O)cc1 chembl_34 4.0 [] [] [] gram-positive +LUBAVRJVEZDMDU-LPTDTENNSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](O)[C@@H](O)C3)n2)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HQEQATRIAAGBQU-LYWNTADJSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](O)[C@@H](O)C3)n2)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JJZATEMYLDPEKV-YTEUAAESSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4CC[C@H](O)[C@H](CN)C4)n3)cc2O)cc1 chembl_34 5.0 [] [] [] gram-positive +YZLFBFHJHZTUGY-GZHDQSLTSA-N NC[C@@H]1CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)CC[C@@H]1O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RCRRUSMTJHWWKE-YRKFHGTDSA-N NC[C@@H]1CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)CC[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +FYMSLIHDWCELIQ-YHQISMHQSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4CCCC(O)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2O)cc1 chembl_34 5.0 [] [] [] gram-positive +YWGIHSQTHTZZGI-UFRUDQCGSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3CCCC(O)C3)n2)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QNLJRFYLUCEZRA-DETIRCLXSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3CCCC(O)C3)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VFPQGSNVLGTSKJ-ZJMAKVHZSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@@H](N)C[C@@H](O)C4)n3)cc2O)cc1 chembl_34 5.0 [] [] [] gram-positive +IMNHLJUDAWWRAC-HLNWXESRSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)C[C@@H](O)C3)n2)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UBMFXDQSVPBKHB-FAKFISEUSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](N)C[C@@H](O)C3)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OIOHNPXEGOUNMY-YZUKIZEGSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4CC[C@H](O)[C@@H]4CN)n3)cc2O)cc1 chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZOWQEYHHCIRVSC-JWWGGVBKSA-N NC[C@H]1[C@@H](O)CCN1c1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)c(O)c2)nc(N2C[C@H](N)C[C@H](N)C2)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BWIQYQPMDZBGFR-JHFSOIRNSA-N NC[C@H]1[C@@H](O)CCN1c1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MEINOSPWLMEMGC-SFIUMABJSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@@H](N)C[C@H]4CO)n3)cc2O)cc1 chembl_34 5.0 [] [] [] gram-positive +VWENRQRXLAJZOP-DMUMMCEESA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@@H](N)C[C@H]3CO)n2)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UTNTZBHFXYLGHX-SRYPRDQNSA-N N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@@H](N)C[C@H]3CO)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VACJQJSRZUFQTK-SFIUMABJSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@@H](N)C[C@H]4CN)n3)cc2O)cc1 chembl_34 6.0 [] [] [] gram-positive +YKTJJHZENRMKDK-DMUMMCEESA-N NC[C@@H]1C[C@H](N)CN1c1nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)c(O)c2)nc(N2C[C@H](N)C[C@H](N)C2)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WEIHEAUKCFFZJQ-ZRZAMGCNSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4CC(N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2O)cc1 chembl_34 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NRTNVGMISPVZEM-XOMBCNSKSA-N Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@@H](N)[C@@H](N)C4)n3)cc2O)cc1 chembl_34 5.0 [] [] [] gram-positive +HFGUYEVGJIJJLH-MHWRWJLKSA-N Oc1ccc(Cl)cc1/C=N/Cc1ccccc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SABXNBVSLNUCNK-VDEHPEQNSA-N CC(C/N=C/c1cc(Cl)ccc1O)/N=C/c1cc(Cl)ccc1O chembl_34 6.0 5.0 [] [] [] gram-positive +RDMMNHCFGFQXFN-VGOFMYFVSA-N Oc1ccc(Cl)cc1/C=N/Cc1ccco1 chembl_34 4.0 5.0 [] [] [] gram-negative +PHIZEIDSBDLSCC-LICLKQGHSA-N Oc1ccc(CC/N=C/c2cc(Cl)ccc2O)cc1 chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MCFIUCONSZHFEM-RQZCQDPDSA-N Oc1ccc(Cl)cc1/C=N/Cc1ccc(F)cc1 chembl_34 4.5 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CSSHXAHWKDJYCF-CLVAPQHMSA-N Oc1ccc(Cl)cc1/C=N/CCC/N=C/c1cc(Cl)ccc1O chembl_34 5.0 [] [] [] gram-negative +ZHLOTQKPBNUFDA-RIYZIHGNSA-N Oc1ccc(Cl)cc1/C=N/C1CCCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +GJFRLXUGHWKJMG-OQLLNIDSSA-N Oc1ccc(Cl)cc1/C=N/C1CCCCC1 chembl_34 5.0 4.5 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +JJPIOHMPYLDJSX-XNTDXEJSSA-N Oc1ccc(Cl)cc1/C=N/CCN1CCOCC1 chembl_34 5.5 [] [] [] gram-negative +LNRGYDLXJZJWLN-LCHFAGMQSA-N Oc1ccc(Cl)cc1/C=N/CCNCC/N=C/c1cc(Cl)ccc1O chembl_34 4.0 [] [] [] gram-negative +YCKSRMXJTFAWKD-LQGKIZFRSA-N Oc1ccc(Cl)cc1/C=N/CC/N=C/c1cc(Cl)ccc1O chembl_34 6.0 [] [] [] gram-negative +RIQOYWHZYKGCLN-VCHYOVAHSA-N CC1(C)CC(/N=C/c2cc(Cl)ccc2O)CC(C)(C)N1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NXMALVYWPUIDSM-CXUHLZMHSA-N Oc1ccc(Cl)cc1/C=N/Cc1cccnc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DRWAJMXWWLLMCR-IZZDOVSWSA-N OCC/N=C/c1cc(Cl)ccc1O chembl_34 5.0 5.0 [] [] [] fungi +RQRQOOGDMBUMMN-LFIBNONCSA-N Oc1ccc(Cl)cc1/C=N/CCCN1CCOCC1 chembl_34 5.0 [] [] [] gram-positive +OQIMJYHWVAVJRQ-MHWRWJLKSA-N Oc1ccc(Cl)cc1/C=N/CCN1CCNCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MKNMLTRHJJMAAP-OVCLIPMQSA-N O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)ccc2O)cc1 chembl_34 5.0 gram-positive +HUJILNWTILIQQX-VIZOYTHASA-N C/C(=N\n1c(S)nnc(C)c1=O)c1ccccn1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GVHBIBLUVINWIV-UHFFFAOYSA-N CCC1(CNCCC#N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)C1 chembl_34 7.5 7.0 gram-positive +WVXCNJYGFGHZCI-UHFFFAOYSA-N CCC1(CN)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)C1 chembl_34 7.5 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VMFMOVFETQULFB-UHFFFAOYSA-N Cc1c(N2CC(C)(CNCCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.5 7.0 gram-positive +PHWQVOKKEZJMGM-UHFFFAOYSA-N Cc1c(N2CC(C)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +ZMJBHOMMFXCGJB-KMQIDDJNSA-N CN[C@@H](CC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)C1 chembl_34 7.0 7.5 gram-negative +BDAYFZXWTZOMHU-KLLUJYQVSA-N CC1COc2c(N3CC[C@@H]([C@@H](N)CC#N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.5 7.5 gram-positive +DHFPPSZIVXLVAG-KFTPUPIBSA-N CC1COc2c(N3CC[C@@H]([C@H](C)NCCC#N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.5 7.0 gram-positive +TUXQZPCSIXZJCG-QXXIUIOUSA-N CC1COc2c(N3CC[C@@H]([C@H](C)N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.5 7.5 [] [] ['Alkaloids'] gram-positive +QPJQOVYTSKQVSZ-LSDHHAIUSA-N Cc1c(N2CC[C@@H]([C@H](C)NCCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 8.0 gram-positive +XCKRNHHTQIGIDH-NWDGAFQWSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 8.0 7.5 [] [] ['Alkaloids'] gram-positive +UWXAZRNDZWLTPO-WBMJQRKESA-N COc1c(N2CC[C@@H]([C@@H](N)CC#N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.5 7.0 gram-positive +AUVPEOVZNBWWKH-LSDHHAIUSA-N COc1c(N2CC[C@@H]([C@H](C)NCCC#N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 gram-positive +QZNDHGLQSLWHRB-NWDGAFQWSA-N COc1c(N2CC[C@@H]([C@H](C)N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +STUFUPAMFFVMOR-AWEZNQCLSA-N COc1c(N2CC[C@@H](CNCCC#N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.5 gram-positive +JIKSTZNEXVWOKN-NSHDSACASA-N COc1c(N2CC[C@@H](CN)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +DCRAPCRZDJGSOF-PXAZEXFGSA-N CN[C@@H](CC#N)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 7.0 7.5 gram-negative +SUQUWONDIBHQOZ-NWDGAFQWSA-N CN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 7.5 7.5 [] [] ['Alkaloids'] gram-positive +IVJZHSAWAMPKFD-BZNIZROVSA-N COc1c(N2CC[C@@H]([C@@H](N)CC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.5 8.0 gram-positive +QIOWXXXKNBGPEJ-UONOGXRCSA-N COc1c(N2CC[C@@H]([C@H](C)NCCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 7.0 gram-positive +JHBJMMAMOTVAFV-ZDUSSCGKSA-N COc1c(N2CC[C@@H](CNCCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.5 gram-positive +LEZKBUPOVDJOKP-JTQLQIEISA-N COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +MEWBRORRZUJPJW-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCN(C(=O)c3ccc5c(c3)NC(=O)CS5)CC4)c2n1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WMHNRLDGSOAWIA-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CC(NC(=O)c3ccc5c(c3)NC(=O)CS5)CC4)c2c1 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UJVOSUMOTPJKLN-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1 chembl_34 7.0 4.0 [] [] ['Alkaloids'] gram-positive +QLPCUGFCMMHTOH-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)NC(=O)CS5)C4)c2n1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +GOIKLSVKGHTOJT-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2c1 chembl_34 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +USSQNKOMDASVHX-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)NC(=O)CS5)C4)c2c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FGNGPJZCJPWKPC-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)OCCO5)C4)c2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +MVWGUNGHFFTYIP-UHFFFAOYSA-N COc1ccc2nccc(-n3ncc4c3CCC(NCc3ccc5c(c3)OCCO5)C4)c2c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +RNGIZOSWBIQUEI-MITPMGBZSA-N CC(C)C/C=C/C=C\C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IMWKFJAJBHVGIK-CXHRWJGBSA-N CCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DYHPSLNWBKMPOB-JQWUGMLLSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)CCCc2ccccc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AZKOLSNVYARXFU-ONXOJQGDSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)COc2ccccc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OMIJLEIFIJTVDC-DZYMCNFVSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)CCc2ccccc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WFVBYDBAYDOSED-XZRQJQRMSA-N COc1ccc(CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FKGCTXAWJPSYPW-VTVXWXLCSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MAVAWRQXYVSIHK-ZKXZZVPJSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2ccccc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O.Cl chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CVMWYIVNGPQAOU-LYKTYCOPSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2ccc3ccccc3c2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O.Cl chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DWHBNGVGQVUFNU-FJORLITCSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)c2cccc3ccccc23)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MVVRMTFFFYFDJS-FJORLITCSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3c2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SFICJYJSKUZLEW-DUJOHWPDSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)c2ccc(OCc3cccc(Cl)c3)cc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LBFKLCQDTPWESV-XQSCHCQWSA-N CCCCOc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1OCCCC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QBKJSXZDRVNJRE-WBZRWDPLSA-N CCCCCCCOc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YSCBKRNVRWDKHI-ITXJGIDWSA-N CCCCCOc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FJIPJTONHIKWKC-LTJWZGFDSA-N CCCCOc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BAGINXSHEKRDFL-OPPFKSEGSA-N CCOc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BMMBMEBXKNCLGN-ZKZIGLQNSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)c2ccc(C#N)cc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 5.0 gram-positive +LINJQZSPSIFRAZ-JTGSIMGHSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)c2ccc(O)cc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XYXHOUZTEVRHQV-JTGSIMGHSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)c2ccc(Cl)cc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MCWJYRBZWBUTET-GYMGRHDVSA-N CCCCCCCCc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SFMYVVAZWSSICB-LTJWZGFDSA-N CCCCc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FDLNEWQBYPRQLK-OPPFKSEGSA-N CCc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ULZZRTRNNPVYRY-MYEYYRGVSA-N Cc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KPVQDDCMIZKGIH-XHKQWQRZSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)c2ccccc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZKKJRIZCWRKXSJ-KKDVAOECSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UBUBCJCDZZQLTI-IBHLNQQBSA-N CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WNOGDBSWOWBICP-DVCDUTGLSA-N CCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AVDJWVKDTLLUBS-DRWYNYSUSA-N CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O.Cl chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YFEUCBRTTYIJNJ-HWYDUAARSA-N CCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DRXNYERCFVOOSI-AZJCBHDESA-N CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)NC(c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AIKIROOGEOZJOY-XXKPARMXSA-N CCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CXGHGOGHOMRALJ-JWPQXWRCSA-N Cc1ccc(CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1.Cl chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CRBDTHYVHQRRJT-LYKTYCOPSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc3ccccc23)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O.Cl chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IUICPAFYRDJMBJ-VTVXWXLCSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2ccc(O)cc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FSPKSBQUYPKFRS-TVJAZLCMSA-N CC(C)C/C=C/C=C/CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HAWRHZYPKOEYBF-IQKCCKDGSA-N Cc1ccccc1C(C)C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YVGOTJAOEKYJKE-GFRAHNMBSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2ccccc2[N+](=O)[O-])[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 gram-positive +SGSVGKLMQBWZPP-MCXIFSQASA-N CCc1ccccc1CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SJYWTDUXSSZVLP-MYEYYRGVSA-N Cc1ccccc1C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GWZPRCYFEKRPTR-IIHQIPFLSA-N CC/C=C/C=C\CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OYOWKMNUUPCDGW-DZYMCNFVSA-N Cc1cccc(CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)c1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FDXBOFWZMPRBSK-VTGPHNFWSA-N CCCCC(CC)C(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JZUDLBXYQZSERJ-BKSFDNMBSA-N CC(C)/C=C/C=C/CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PSYSLPRMICWAQT-JQWUGMLLSA-N Cc1cccc(C)c1CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AOGCOQHLCYRNJL-JQWUGMLLSA-N Cc1cc(C)cc(CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)c1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GSMICBXYUSCPNB-YBCGXABYSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2ccccc2C(F)(F)F)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LQPMZWZPPJTOTA-DZYMCNFVSA-N Cc1ccccc1CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OSGWUNGNAUAPNC-BNUKGOAXSA-N CCC/C=C/C=C/CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OSGWUNGNAUAPNC-FMRYSAMBSA-N CCC/C=C/C=C\CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JZUDLBXYQZSERJ-RQHMQXLISA-N CC(C)/C=C/C=C\CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YTXGIIQKIFDNHZ-INCNQSQYSA-N CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 10.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IKOUABCVGLVBLO-DZYMCNFVSA-N Cc1ccc(CC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]2C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c3ccc(O)cc3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c3ccc(O)c(Cl)c3)C(=O)O[C@@H]2C(N)=O)cc1 chembl_34 9.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GPSOCBMNCKQCFR-ONXOJQGDSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2ccccc2)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 8.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UYSXXKGACMHPIM-KFGDMSGDSA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc3ccccc23)[C@@H](C(N)=O)OC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O chembl_34 10.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CQRQFLRFUYMXSD-FGTMMUONSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccccc2[N+](=O)[O-])C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 4.0 acid-fast +KVFARPSKUPMPQA-NGSHPTGOSA-N CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1O chembl_34 5.0 acid-fast +YZEULPALRJHDQV-MBDNFAEBSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 chembl_34 5.0 acid-fast +PHSCSQOWQKWYNH-MBDNFAEBSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 chembl_34 5.0 acid-fast +AKPLSKHMYGGVJT-XDNAFOTISA-N CC(=O)OC[C@H]1O[C@H](OC(C)C)C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)[C@@H]1O chembl_34 5.0 acid-fast +TVIBKVHVNMSLJS-CZYKHXBRSA-N CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)C(C)(C)C)[C@H]1O chembl_34 6.0 [] [] ['Polyketides'] acid-fast +ZHGBRCYCVFTDDF-HCXYKTFWSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +WPSNIZSFJWMXIQ-HCXYKTFWSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc(F)cc2)[C@H](O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 [] [] [] acid-fast +FUWNCMLYDAHGBS-HCXYKTFWSA-N CC(C)O[C@@H]1C=C([C@H](O)c2cccc([N+](=O)[O-])c2)[C@H](O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 acid-fast +OSAYTNVYFSVSRJ-HCXYKTFWSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccccc2[N+](=O)[O-])[C@H](O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 acid-fast +GQPTXPSCBAUDQS-SMIHKQSGSA-N CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)C1=O chembl_34 5.0 acid-fast +MVTUACIWCYKJLQ-KURKYZTESA-N CCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)C1=O chembl_34 5.0 acid-fast +VDJVVKQGSQALIR-QHAWAJNXSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)C(=O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 chembl_34 5.0 acid-fast +BGOOLHBUYRSETB-QHAWAJNXSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc(F)cc2)C(=O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 chembl_34 5.0 acid-fast +DOOXDVKDHJHGCW-BHIFYINESA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C#N)cc2)C(=O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 chembl_34 5.0 acid-fast +JAUXOFYRNJFSLS-QHAWAJNXSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)O1 chembl_34 5.0 acid-fast +ISZXRHNHDLZVIA-IXDOHACOSA-N CC(=O)OC[C@H]1O[C@H](OC(C)C)C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)C1=O chembl_34 6.0 acid-fast +XJZMDDUAAWCFFL-NJYVYQBISA-N CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)C(C)(C)C)C1=O chembl_34 5.0 [] [] ['Polyketides'] acid-fast +JMRDPGIOVMXZAV-KFWWJZLASA-N CCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)C(C)(C)C)C1=O chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] acid-fast +LAJPBZRQUIANIH-FGTMMUONSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 4.0 [] [] [] acid-fast +UDIMSJUXGWDCNG-CEXWTWQISA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C#N)cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.5 acid-fast +ZGPCSPPAFXSUPD-FGTMMUONSA-N CC(C)O[C@@H]1C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 4.0 acid-fast +ZHMBPHIRZSZXDU-FGTMMUONSA-N CC(C)O[C@@H]1C=C([C@H](O)c2cccc([N+](=O)[O-])c2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 4.0 acid-fast +YRHHTMLJDVKWAL-NERACRTBSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YRHHTMLJDVKWAL-AKWTZVIISA-N CCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QSGIYYADGFKCMQ-MJDFNRLWSA-N CCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PYMJBZJVIIISMW-WRQCNQOVSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QLGPYLMLMSKLJO-BNIJWBFQSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FPAGHJMMSLBYOG-DZAJPAROSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CYIVKSSTEDJXBX-CCLCMCHNSA-N CCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NVDBDSSGHRWPCX-NEIOYCCXSA-N CCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FSMPZFLAUQESIR-PVKFPFFDSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JNGSYKWHHGYWDQ-KKZNVIERSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XBNGHSORLUEQTD-ZSHIPCJHSA-N CCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KMTIVEIXVMVNSL-FSKXHKJNSA-N CCCNC(=O)C[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JINVKRABEFUNEL-CPOBHDMJSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QSGIYYADGFKCMQ-JDQBUOSXSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KMTIVEIXVMVNSL-CNLVWSLWSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O chembl_34 6.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BSPRPGGSYSOWST-VLSSZIEPSA-N CCCNC(=O)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NUVPMECBNLBBBB-RGIDNKBKSA-N C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2C[C@@H](Cl)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +NJULGUREPHOGBR-RGIDNKBKSA-N C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2C[C@@H](O)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +LRMWKBJDHOHUEZ-HCZQMODJSA-N C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2C[C@@H]3O[C@]3(C)C[C@H]2[C@@H]2O[C@@]21C chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +CXULGLPKOPONBR-KOEQRZSOSA-N CCCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCC1NC chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +PKJWFWLWSIHDIR-XHLNEMQHSA-N CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC/C1=N\OCc1ccccc1 chembl_34, spark 7.5 5.0 [] [] ['Alkaloids'] gram-positive +KOYLFBBVAANUIW-KOEQRZSOSA-N CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N(C)C chembl_34, spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +MGLYVHMOXVAFAN-LFVJCYFKSA-N CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N(C)C chembl_34, spark 8.0 5.25 [] [] ['Alkaloids'] gram-positive +OPURPCVIFPDDQF-HZHRSRAPSA-N CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N(C)C chembl_34, spark 8.0 5.25 [] [] ['Alkaloids'] gram-positive +NVTCDXBSFFMANM-PCLIKHOPSA-N CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC1CC1 chembl_34, spark 8.0 5.0 [] [] ['Alkaloids'] gram-positive +BBMHCHBETCVWIC-HYARGMPZSA-N CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N chembl_34, spark 5.0 5.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PTZFQHFKEHHTHQ-ZTKZIYFRSA-N CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC/C1=N\OCc1ccccc1 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +AMISPFDDXDWRHH-PCLIKHOPSA-N CCCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC chembl_34, spark 8.0 5.0 [] [] ['Alkaloids'] gram-positive +AWLSRFXWNVGMOM-KOEQRZSOSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCC1NC1CC1 chembl_34, spark 8.0 5.0 [] [] ['Alkaloids'] gram-positive +XBNFRPCPKXFSEH-HYARGMPZSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCC1N chembl_34, spark 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DBCLUVXUMSGOHE-BUVRLJJBSA-N CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YNNXAZSZSBFMGS-OEAKJJBVSA-N CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC/C1=N\OC chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +DDLZUPNDRPMGNQ-XHLNEMQHSA-N CNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccccc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +IFZGDCLRKBGXGN-LFVJCYFKSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCC1NC chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GMXWRMHVDICRCE-HZHRSRAPSA-N CNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OC chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BLRZRLBVVHBPFS-XTPLGNKUSA-N C[C@@H](CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)c1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HGNVYDHENWPCPD-SDHOMARFSA-N CC(C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VZEPLWSDOOAWDE-CHQNGUEUSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCCc1ccccc1 chembl_34 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PBTGVEOLUMIVIN-KVBYWJEESA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N(Cc1ccccc1)Cc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GPQCQPHBABGIEY-CHQNGUEUSA-N CCN(Cc1ccccc1)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PQGKRKZTVSUSCI-DTXPUJKBSA-N CN(Cc1ccccc1)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GWMHXUGOHMXJMJ-DTXPUJKBSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCc1ccccc1 chembl_34 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IIUQVWAODMBQQA-AWCRTANDSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BLRZRLBVVHBPFS-MOBIUZRASA-N C[C@H](CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)c1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PFIMBVLETBVNPG-YFHUEUNASA-N CCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O chembl_34, spark 4.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +CRQLKFZGPWEIPI-SOAMZJECSA-N CCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O chembl_34, spark 4.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +LNOXMQQYKHJFGZ-ANTGDGSKSA-N CCCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O chembl_34, spark 4.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +XWMKHGVOJXUGIA-NXLVEIQXSA-N CCCCCCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O chembl_34, spark 4.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OFNSBJBNZVBRLT-WOQPAHCZSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2C[C@@](C)(N)C(O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ONQQLAYPNWOLKA-GGDOFZRMSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JTCKRPXMOJHVHV-WAYVGDFISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC(C)C4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LWQICGXPPOLTIC-UOLUGDHUSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AMVLGLFELBNFMQ-DBUVWWRESA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC45CC6CC(CC(C6)C4)C5)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@@H]3C[C@@](C)(N)[C@H](O)[C@@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34, spark 6.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HJNZTHHOZWMVPB-WCSXKIRISA-N CCC(C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NBVBHNUFSYRTEN-OQFKUZRZSA-N CCC(C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](C(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NHGPGFIEZTYBBN-GTBKNNTQSA-N CCC(C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O chembl_34 4.0 4.0 ['Antimycins', 'Cyclic peptides', 'Depsipeptides'] ['Macrolides', 'Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HLGWDXIQIBFDTK-LJQANCHMSA-N Cc1ccccc1S(=O)(=O)NC(=O)OC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +JXGGLGJNRVZXDH-OAHLLOKOSA-N CC(=O)OC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +ICBCMPQEEAVSPT-CYBMUJFWSA-N O=C1O[C@@H](CO)CN1c1ccc(N2CCN(c3ccc([N+](=O)[O-])s3)CC2)c(F)c1 chembl_34 6.0 5.5 gram-positive +NXFHHHLDWRQIEH-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 gram-positive +NEFGJLSHHZIGIH-KYKSMWCUSA-N C[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +FIDDIKJIFFBZQA-XWEDIQBQSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-negative +JAVZLRVKGKICLN-VOCJDUCRSA-N C[C@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +JAVZLRVKGKICLN-JTBCJSLRSA-N C[C@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +JAVZLRVKGKICLN-MUHPNKRVSA-N C[C@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +JAVZLRVKGKICLN-GGBKSGMNSA-N C[C@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +GACNKXBDAFNARY-VOCJDUCRSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +GACNKXBDAFNARY-JTBCJSLRSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +GACNKXBDAFNARY-MUHPNKRVSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +GACNKXBDAFNARY-GGBKSGMNSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +RNCWEGASEIXTEK-KYKSMWCUSA-N C[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +VDHMIZYHVAARKA-UHFFFAOYSA-N C=CCN(C)CCCCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(O)c1 chembl_34 6.0 [] [] [] acid-fast +JIEOEIZSHKALAP-SOFGYWHQSA-N Cn1cc(CNC(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LBPFTVJCIOEKBZ-UHFFFAOYSA-N O=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ncc(Sc2ccccn2)s1 chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KXNPAPZAWLQDHC-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(S(C)(=O)=O)s3)n2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ISPFMQSLEBIAIZ-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Sc4ccccn4)s3)n2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OLVSQSVJUWQUDD-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Br)s3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HLBSBLRJTFAANP-UHFFFAOYSA-N O=C(NCc1ncc(-c2cccc(Br)c2)[nH]1)Nc1ncc(Sc2ccccn2)s1 chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MFSINKBDWRCDSR-UHFFFAOYSA-N O=C(NCc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ncc(Sc2ccccn2)s1 chembl_34, spark 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XZCGZPPAYIVBHM-UHFFFAOYSA-N Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)n2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FTIZLGLUFKODAY-NSCUHMNNSA-N CN(CCCOC/C=C/COc1ccc(C(=O)c2ccc(Cl)cc2)c(O)c1)CCc1ccc(F)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +MHABZMBSHYEYIJ-GHXNOFRVSA-N C=CCN1C(=O)/C(=C/c2c[nH]c3c(C(=O)O)cccc23)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NCEGCKPTYIGWRR-GDNBJRDFSA-N C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(N)=O)cc3)o2)SC1=S chembl_34 5.0 6.0 [] [] [] gram-negative +JEMOFKHXRLPBKD-GDNBJRDFSA-N C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)NO)cc3)o2)SC1=S chembl_34 4.5 5.0 [] [] [] gram-negative +AQEXHUUGPLXJMY-BOPFTXTBSA-N C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)SC1=S chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +HKDQWCANOYDCNR-DHDCSXOGSA-N C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC1=S chembl_34 5.0 5.0 [] [] [] gram-positive +URUNSVQRBWVLMH-UHFFFAOYSA-N O=C(O)c1cccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c1 chembl_34 4.0 4.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HVXGOUJYEGCGGC-BOPFTXTBSA-N C=CCN1C(=O)/C(=C/c2cccc(-c3cccc(C(=O)O)c3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XUHBZVUKUOZKST-ATVHPVEESA-N C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(CCC(=O)O)cc3)o2)SC1=S chembl_34 5.0 5.0 [] [] [] gram-positive +LHTMBFRAWXJNLW-GDNBJRDFSA-N C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(O)cc3)o2)SC1=S chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AUXYITBDQGHTIJ-GDNBJRDFSA-N C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)SC1=S chembl_34 5.0 5.0 [] [] [] gram-positive +HDWIFHNHYUITFB-GDNBJRDFSA-N C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)SC1=S chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MWSOPXJIDNIQGP-GDNBJRDFSA-N C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YAIFLEPRFXXIFQ-PTNGSMBKSA-N C=CCN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AIBWJKBBEOYYME-DLBZAZTESA-N CCCCCCCCC#Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O chembl_34 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +YWERXFXLYHIPKH-ZWKOTPCHSA-N CCCCCCCCCC#Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O chembl_34 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OOBQINPXKQXYJX-BOYUKFRVSA-N C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN(CCCCCC)CCCCCC)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +PBBZOCANLSELLD-QYDQABJUSA-N C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2cccs2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +YXASNFZGWZGMAY-JBZKKIGBSA-N C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)C)C(C)C)[C@H](C)OC(C)=O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +URZMJARQWGKHCG-AWEZNQCLSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2cccnc2)c(F)c1 chembl_34 6.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ISABXSXIPDNJJE-SFHVURJKSA-N O=C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C1CCNCC1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RGVKJPIMWPUCPK-IBGZPJMESA-N O=C(CC1CCNCC1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QKKONFJQICNRCP-FQEVSTJZSA-N O=C(CCCN1CCOCC1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LRYOKJHAVXZNBC-NRFANRHFSA-N CN1CCN(CCCC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SLBLVSSPDCNCSA-IBGZPJMESA-N Cc1cnc(C)n1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OYTZWPYVHBHOPU-SFHVURJKSA-N CCc1nccn1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ITMSPKNBOCNPGW-SFHVURJKSA-N Cc1nccn1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GQBMBLANEWOVCJ-IBGZPJMESA-N Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)c(C)n1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CKVMUGZRWPZHCY-SFHVURJKSA-N Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)cn1 chembl_34 6.0 6.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +OPZCLJWDQNPUHB-KRWDZBQOSA-N O=C(Cn1ccnc1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FVIKSWUXIHTDIL-INIZCTEOSA-N O=C(c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1)C1CNC1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DRCFWCXASYWELH-HNNXBMFYSA-N CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JQOOLVCGBWIAAM-DJZRFWRSSA-N CN(C)CC(O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +APIQROUTEXZEDZ-PBVYKCSPSA-N CC(C)NCC(O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RAGWPQFFUXAZND-HXBUSHRASA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)CN3CCOCC3)nc2)c(F)c1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MFFIWZRWROSJGF-HXBUSHRASA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)C3CCNCC3)nc2)c(F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AVYHLZIFMTVPKS-BWDMCYIDSA-N CN1CCN(CCCC(O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FJIZGFOMLBITII-DJZRFWRSSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)C3CNC3)nc2)c(F)c1 chembl_34 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PUFSVZQLTJUKEE-PIVQAISJSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)CO)nc2)c(F)c1 chembl_34 6.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BSLOFZJAJURMRP-HNNXBMFYSA-N CC(C)(O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PUBDUMTUCAPLSL-DJZRFWRSSA-N CC(C)C(O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WOUIMYHCKHCDBD-BBRMVZONSA-N CO[C@@H](C)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CTVPYJMHXKDJPR-WFASDCNBSA-N C[C@H](O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WOUIMYHCKHCDBD-CJNGLKHVSA-N CO[C@H](C)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CTVPYJMHXKDJPR-DOMZBBRYSA-N C[C@@H](O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KWLWZXFSQVDMNK-INIZCTEOSA-N COCc1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WOCKQPIYHQRKEQ-HNNXBMFYSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(CO)nc2)c(F)c1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YSEZRDQHBNSSLT-UHFFFAOYSA-N O=C1CC(c2ccco2)NC(c2ccco2)C1Cc1ccccc1 chembl_34 4.5 5.0 5.0 [] [] [] fungi +CGRPEQXTGWKEMS-WNAAXNPUSA-N O=CN1C(c2ccccc2)C/C(=N\O)C(Cc2ccccc2)C1c1ccccc1 chembl_34 5.0 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PPWOMOGHZQKVKU-UHFFFAOYSA-N O=CN1C(c2ccccc2)CC(=O)C(Cc2ccccc2)C1c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +ODMJIIJUJAYBCI-WNAAXNPUSA-N O/N=C1\CC(c2ccccc2)NC(c2ccccc2)C1Cc1ccccc1 chembl_34 5.0 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZHMWAECVOGMYGO-UHFFFAOYSA-N O=C1CC(c2ccccc2)NC(c2ccccc2)C1Cc1ccccc1 chembl_34 4.5 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HFKUQRCPGHKABQ-UHFFFAOYSA-N O=C1CC(c2ccco2)NC(c2ccco2)C1Cc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +JKLQFUVSERRALE-CJLVFECKSA-N O/N=C1\CC(c2ccco2)NC(c2ccco2)C1Cc1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +MPNBDDQCWMLNAP-UHFFFAOYSA-N Nc1ccc(O)c(NC(=O)c2ccccc2)c1 chembl_34, spark 4.5 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BIPLZVSXUDJYPB-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1 chembl_34, spark 4.5 5.0 4.0 gram-negative +XAUOEWLLRWOYMI-QPJJXVBHSA-N COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc(OCCN2CCOCC2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MPGZLFODDCJQSG-RMKNXTFCSA-N COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc(OCCN(C)C)cc1 chembl_34 6.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NYRZSFDZANSBQH-VOTSOKGWSA-N COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccccc1Cl chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IXWJUWGZEGLFTH-AATRIKPKSA-N COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1cccc(Cl)c1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CEJMNJJCENBRQY-QPJJXVBHSA-N COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc(Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LWTGZKYLKGCQQF-UHFFFAOYSA-N O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 fungi +JSRIWMXCYNLWJI-UHFFFAOYSA-N O=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 fungi +YKRQULYZQCVJSI-UHFFFAOYSA-N O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccoc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +RNGOMLMGTROVBR-FQEVSTJZSA-N O=C(OCc1ccccc1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XLAZXEFMWVGKFU-SFHVURJKSA-N Nc1cccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XNOPHKANAAOBTM-IBGZPJMESA-N N#Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PKWORKMNVQDROH-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1 chembl_34 6.0 gram-positive +DIGMZNUEGBLFTM-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(F)c1 chembl_34 7.0 gram-positive +AUBGFIDYSZUIKV-KRWDZBQOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(F)c1 chembl_34 6.0 gram-positive +XQNMNQGAGABBIF-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SADYHLSFFGYJLT-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(F)c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QEHBMLSOPYLDCV-KRWDZBQOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RUJPOHYEGQDUDG-IBGZPJMESA-N COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XPALRKKWHHWUJE-KRWDZBQOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c(F)c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LCUWTHBRAZNQIP-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LDGJDQHAWBGUPY-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(F)c1 chembl_34 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QYQJZDBUAXTDOZ-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DUOGQNPBICAICT-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(F)c1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XHRLWDGTEZCNOW-ZDUSSCGKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BBFBXBFPJREFNM-UHFFFAOYSA-N Cc1ccc(C)c(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1 chembl_34 4.5 4.5 5.0 [] [] [] fungi +OVMSMIXVPQHKKA-UHFFFAOYSA-N Cc1ccc(CC(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cc1 chembl_34 4.5 4.5 5.0 [] [] [] fungi +GBECFXBNGICMIX-UHFFFAOYSA-N O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 chembl_34 4.0 4.5 5.0 fungi +LPUQHZXCZUGZLQ-UHFFFAOYSA-N O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 chembl_34 4.5 4.5 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +IRQCUUVJVYLTAG-UHFFFAOYSA-N O=C(Cc1ccccc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 chembl_34 4.5 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NSASGEBXKACHAO-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 chembl_34 4.5 4.5 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +MDZDTCSCWHFMIR-UHFFFAOYSA-N O=C(Cc1ccc(Br)cc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 chembl_34 4.5 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +INLKQDWTDKRFKR-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccc(F)cc1 chembl_34 4.5 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JDHDIKNVYUFHKK-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccc(Br)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CHVODMGPAXXADC-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MPHZVMBAEKCRMU-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 5.0 4.5 gram-negative +LMJRFWAEIHUCCJ-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cc1 chembl_34 4.0 4.0 5.0 [] [] [] fungi +XSEUONHVPRMSIE-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccccc1 chembl_34 4.0 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +CPKDBPWSSSHBRP-UHFFFAOYSA-N Cc1ccc(CC(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VDGRFONKRUBYGB-UHFFFAOYSA-N O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(Cc3ccccc3)nc2c1 chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MBIFLGHNRXIRQP-UHFFFAOYSA-N O=C(Cc1ccccc1)Nc1ccc2oc(Cc3ccccc3)nc2c1 chembl_34 5.0 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IUGCFYKGNPZQEI-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)Nc1ccc2oc(Cc3ccccc3)nc2c1 chembl_34 3.5 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +TUVSGPSQRFIJLR-UHFFFAOYSA-N O=C(Cc1ccc(Br)cc1)Nc1ccc2oc(Cc3ccccc3)nc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IVRQHLLBUQRVPE-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc(F)cc1 chembl_34 4.5 4.5 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +YCYBWKTWBPCFHK-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc(Br)cc1 chembl_34 4.0 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MTURDHFQTNRLEO-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)cc1 chembl_34 4.0 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XWLSRUVMJAZXJU-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 4.5 5.0 fungi +BMLUAUXHKJQXIK-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)cc1 chembl_34 4.0 4.0 5.0 [] [] [] fungi +AGPNYRFTGPGNQM-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccccc1 chembl_34 4.0 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +QTJYXAUUQDLGSF-UHFFFAOYSA-N O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2oc(Cc3ccccc3)nc2c1 chembl_34 4.0 4.5 5.0 fungi +WNDVQCZLBDEVTG-UHFFFAOYSA-N O=C(CSc1ccccc1)Nc1ccc2oc(Cc3ccccc3)nc2c1 chembl_34 4.0 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +POKYBGHJWBOZEC-UHFFFAOYSA-N O=C(CSc1ccccc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 chembl_34 4.0 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +LHLNQWFUGHTIKH-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)cc1C chembl_34 4.0 4.5 4.5 [] [] [] fungi +CDYOAVOLCDZIPI-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cc1C chembl_34 5.0 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LTYVBROZHJDMRY-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 chembl_34 4.5 4.5 5.0 fungi +SNRJZCRBYCBZFD-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccc(Cl)c([N+](=O)[O-])c1 chembl_34 4.0 4.0 5.0 fungi +SVOZXKDYSSBXHB-UHFFFAOYSA-N Cc1ccc(C)c(C(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)c1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +YEDIKBZDBJLWFU-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2ccc3oc(Cc4ccccc4)nc3c2)s1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +DWOPFBGJAQQZLH-UHFFFAOYSA-N N=C(NC(=O)c1ccoc1)c1ccccc1 chembl_34, spark 3.0 3.0 3.0 [] [] [] fungi +ISKPNVUVSIJFFD-AARHSHDHSA-N CCCCCCCCCCCCCCCCCC(=O)N(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 chembl_34 5.0 [] [] [] acid-fast +VFERHLACBFIROD-HPLFBIAMSA-N CCCCCCCCCCCCCCCCCC(=O)NCCCNC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 chembl_34 5.0 [] [] [] acid-fast +FDOYJMSIKMDYHF-NXAPOWPLSA-N C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCN(C)S4(=O)=O)C3)[C@H](C)C12 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +HMHNMIMPOCNQGB-UWAOJUJRSA-N C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCCN(C)S4(=O)=O)C3)[C@H](C)C12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +CQKXGTGSAKVWAL-NXAPOWPLSA-N C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCCNS4(=O)=O)C3)[C@H](C)C12 chembl_34 7.5 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +SBEDCTXEUYUIPQ-CIWYLYRISA-N C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCOS4(=O)=O)C3)[C@H](C)C12 chembl_34 7.5 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +QYBNWWHUUHSUIU-TZKUTQSQSA-N C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3)[C@H](C)C12 chembl_34 7.5 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UVQRJYKOQNDZDY-CIWYLYRISA-N C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CCNS4(=O)=O)C3)[C@H](C)C12 chembl_34 7.5 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +VSGDPYFTXSRRPU-NXAPOWPLSA-N C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN4CC(C)(C)NS4(=O)=O)C3)[C@H](C)C12 chembl_34 7.5 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MINLSNCDJGOYHT-CFSQQUSASA-N CC1CN(C[C@@H]2C[C@H](SC3=C(C(=O)O)C4C(=O)C([C@@H](C)O)C4[C@H]3C)CN2)S(=O)(=O)N1 chembl_34 6.5 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +DMRAGSSFKFTFDL-UWAOJUJRSA-N CCN1CCN(C[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)C([C@@H](C)O)C4[C@H]3C)CN2)S1(=O)=O chembl_34 7.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NERMWWSCZJQUDA-HNNXBMFYSA-N C[C@H]1COc2c(N3CCN(CC(=O)c4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +WKRSSAPQZDHYRV-VIFPVBQESA-N C[C@H]1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KMJBLYIIXLKMDF-VYKBWVGWSA-N C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(Cl)cc4Cl)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MSBQZQLHPZBWBM-KZGYCHBNSA-N Cc1ccc(/C(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)=N/O)cc1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FLSSAEIBFVPQOT-DIGIQAAXSA-N COc1ccc(/C(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)=N/O)cc1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IWJGZVYRBLBLEA-SNJRSOBTSA-N C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(F)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +JRMSFUMAADVEIF-SNJRSOBTSA-N C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +TUXXOBGQADBXME-SNJRSOBTSA-N C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.5 5.5 [] [] ['Alkaloids'] gram-positive +ZESGSRWLRJNCFC-MMJNIYDCSA-N C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CPCKRKLUVQOWTA-ZDUSSCGKSA-N C[C@H]1COc2c(N3CCN(CC(=O)c4ccc(Cl)cc4Cl)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DMCWMGIDSNXQTB-INIZCTEOSA-N Cc1ccc(C(=O)CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)cc1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WKYHYSKMXBYEMG-HNNXBMFYSA-N COc1ccc(C(=O)CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)cc1 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +QSEFBLBSYKGKJQ-AWEZNQCLSA-N C[C@H]1COc2c(N3CCN(CC(=O)c4ccc(F)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ATURKBYZCNGPHY-AWEZNQCLSA-N C[C@H]1COc2c(N3CCN(CC(=O)c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +AORWPJXUEJZYIX-AWEZNQCLSA-N C[C@H]1COc2c(N3CCN(CC(=O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +GGGUGKGLPBNNAS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2ccc2nnc(-c4ccc([N+](=O)[O-])o4)n23)o1 chembl_34 6.0 6.0 gram-positive +ZKPCRQVJDBEMAE-UHFFFAOYSA-N c1coc(-c2nnc3n2ccc2nnc(-c4ccco4)n23)c1 chembl_34 5.0 4.0 [] [] [] gram-positive +FTUJKLMZJVAYMO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2ccc2nnc(-c4ccc([N+](=O)[O-])cc4)n23)cc1 chembl_34 6.0 6.0 gram-positive +GVCMYIBZEGJOHQ-UHFFFAOYSA-N Fc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(F)cc4)n23)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +QQBSEXMDOJAILR-UHFFFAOYSA-N Clc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(Cl)cc4)n23)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +YUSBQJZAOIILIK-UHFFFAOYSA-N COc1ccc(OC)c(-c2nnc3n2ccc2nnc(-c4cc(OC)ccc4OC)n23)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KNCJAQVTAJAOBN-UHFFFAOYSA-N COc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(OC)cc4)n23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VEBIMHWTNUHWGD-UHFFFAOYSA-N Brc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(Br)cc4)n23)cc1 chembl_34 4.0 [] [] [] gram-negative +FABOMGNVTHLXBI-UHFFFAOYSA-N Cc1ccc(-c2nnc3n2ccc2nnc(-c4ccc(C)cc4)n23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RJUQDJOBSJSUIF-IBGZPJMESA-N COC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YBWUANNVXMYNLG-KYJUHHDHSA-N Cc1cc2nc(-c3ccc(O)c(C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](Cc4cnc[nH]4)C(=O)O)c3)[nH]c2cc1C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MCGRAPOFZAAXAV-WCJKSRRJSA-N Cc1cc2nc(-c3ccc(O)c(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)c3)[nH]c2cc1C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MMHAYLMDPFIXSK-CUYQZIOBSA-N Cc1cc2nc(-c3ccc(O)c(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)c3)[nH]c2cc1C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PWYYNVZFSLFUDW-CONSDPRKSA-N COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +DLWXHZPKQAGYLL-QQMNAOGKSA-N COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O)C(C)C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZUYNXVUQUGSGHN-ZFNDORMUSA-N COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ATTFTEBGKPAXMR-KXXXHFJOSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O)C(=O)OC chembl_34 5.0 5.0 5.0 [] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] fungi +FWZXDFVKKBNHEB-ZEQRLZLVSA-N COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HMROSZONMJJORP-YJBOKZPZSA-N COC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 fungi +LSBMTUQUNMDFLB-QFIPXVFZSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AFNBFHIGRCNYAR-VABKMULXSA-N O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 fungi +MRSUJYSMUJQIDN-GTNSWQLSSA-N C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O)C(=O)O chembl_34 5.0 5.0 5.0 fungi +ODIOUVZBURYBGA-UHFFFAOYSA-N O=C(O)CNC(=O)CNC(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 fungi +FOQCPXQLOJKIGL-QKDODKLFSA-N COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 fungi +YWPWFFZDKLSEFG-YCVJPRETSA-N CC(C)[C@H](NC(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O chembl_34 5.0 5.0 5.0 fungi +HBQYXGCOBZXONZ-HJOGWXRNSA-N COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 fungi +NXOIYZRRBWZQAP-SGTLLEGYSA-N COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 fungi +HDZHHJBXXQBGCO-UHFFFAOYSA-N COC(=O)CNC(=O)CNC(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 fungi +NMUIIBINAGQAHR-QFIPXVFZSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 fungi +IIADKUXFBSTFQH-HNNXBMFYSA-N COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O chembl_34 5.0 5.0 5.0 fungi +SDZWUTSTZXIJKU-XEVVZDEMSA-N Cc1cc2nc(-c3c(I)cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)O)C(C)C)cc3I)[nH]c2cc1C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +SBHPPFDQWPWJDN-FYSMJZIKSA-N Cc1cc2nc(-c3c(I)cc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCC(=O)O)cc3I)[nH]c2cc1C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KDQIQLYVZOPSIE-VXKWHMMOSA-N Cc1cc2nc(-c3c(I)cc(C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N4CCC[C@H]4C(=O)O)cc3I)[nH]c2cc1C chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DHHXAZDVIVVTKW-PBJBFMGUSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1)C(=O)NCC(=O)N[C@H](C(=O)OC)[C@@H](C)O chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZYTBPHOSADWLMS-QMOZSOIISA-N COC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1)C(C)C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JOXYTOLDUFXSKU-GKVSMKOHSA-N COC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1 chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KFZUAILGOWBHQT-GOTSBHOMSA-N COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CIRKOUPGXVIGIK-UGKGYDQZSA-N COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1 chembl_34 5.0 5.0 5.0 fungi +GYTAFKJTOBZYDD-ZMZPIMSZSA-N COC(=O)[C@@H](NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1)[C@@H](C)O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OKWMSZZUFSOBNF-DEOSSOPVSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1 chembl_34 5.0 5.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WBHDUINWRBPWIT-IBGZPJMESA-N COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(I)c(-c2nc3cc(C)c(C)cc3[nH]2)c(I)c1 chembl_34 5.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HYFWZDYVCMMQPR-SVBPBHIXSA-N Cc1cc2nc(-c3ccc(C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cc3)[nH]c2cc1C chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +HBBFHTYIYFLYDL-FQEVSTJZSA-N Cc1cc2nc(-c3ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)cc3)[nH]c2cc1C chembl_34 5.0 5.0 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] fungi +KFQSILWIEPXKTJ-INIZCTEOSA-N Cc1cc2nc(-c3ccc(C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O)cc3)[nH]c2cc1C chembl_34 5.0 5.0 5.0 fungi +BCOOGSADSDZYQA-WDLVALRESA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1)C(=O)N[C@@H](C)C(=O)OC chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MNUOBIWENBHCHD-CHQNGUEUSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ASLPVBDUFMXHDG-NSOVKSMOSA-N COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +BYUDCBPZRQGZTK-NRFANRHFSA-N COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PWUSNHRIZWUMCK-KRWDZBQOSA-N COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 chembl_34 5.0 5.0 5.0 fungi +REEPJWBJCGQVFZ-CUSZFKRNSA-N CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Sc2nnc3sc(-c4ccc(Cl)cc4)nn23)OC[C@@H]1OC(C)=O chembl_34 5.0 4.0 3.0 [] [] [] gram-positive +DDUHZTYCFQRHIY-RBHXEPJQSA-N COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O chembl_34 4.0 5.0 4.0 ['Griseofulvins'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +TVGZATDQIDYVQL-UHFFFAOYSA-N C=CCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +HUJHGYYAQSPYRP-UHFFFAOYSA-N COc1ccc(-n2c(-c3cc(-c4ccc(F)cc4F)ccc3O)n[nH]c2=S)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YAGKHCFBIUSNIV-UHFFFAOYSA-N Oc1ccc(-c2ccc(F)cc2F)cc1-c1nnc(Nc2ccccc2)s1 chembl_34 5.0 4.0 [] [] [] gram-positive +DNFSUMPNINUNFV-UHFFFAOYSA-N Cn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GVTVQYYNAZMION-UHFFFAOYSA-N Oc1ccc(-c2ccc(F)cc2F)cc1-c1n[nH]c(=S)n1C1CCCCC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DOBOUHCAVMUXPX-UHFFFAOYSA-N CCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +INAIPMPSUALWTD-UHFFFAOYSA-N O=C1CC(c2ccccc2)N(C(=O)CN2CCOCC2)C(c2ccccc2)C1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MQGDRRHZWVJFFK-UHFFFAOYSA-N Cc1ccc(C2C(C)C(=O)C(C)C(c3ccc(C)cc3)N2C(=O)CN2CCOCC2)cc1 chembl_34 4.0 5.0 4.5 [] [] ['Alkaloids'] gram-negative +BBBRFQSVGZIIQM-UHFFFAOYSA-N COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YYZZJLCNMMKIOC-UHFFFAOYSA-N COc1ccc(C2CC(=O)C(C)C(c3ccc(OC)cc3)N2C(=O)CN2CCOCC2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +PAUQMCAHJSEVKH-UHFFFAOYSA-N CC1C(=O)C(C)C(c2ccc(Cl)cc2)N(C(=O)CN2CCOCC2)C1c1ccc(Cl)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +KLAAFRPNAWUAAP-UHFFFAOYSA-N CC1C(=O)C(C)C(c2ccccc2)N(C(=O)CN2CCOCC2)C1c1ccccc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +KBRBDQUPSTVBGF-UHFFFAOYSA-N CC(C)C1C(=O)CC(c2ccccc2)N(C(=O)CN2CCOCC2)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UJRUQLNCVSHWFC-UHFFFAOYSA-N CCC1C(=O)CC(c2ccccc2)N(C(=O)CN2CCOCC2)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LILMACHWEDUPFV-UHFFFAOYSA-N CC1C(=O)CC(c2ccccc2)N(C(=O)CN2CCOCC2)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MJBMVJHRTNJQIO-UHFFFAOYSA-N Cc1cc(C)cc(-c2nn3c(=O)c4c5c(sc4nc3s2)CCCC5)c1 chembl_34 4.0 5.0 [] [] [] fungi +ZWEIAEUPLZREAO-UHFFFAOYSA-N O=c1c2c3c(sc2nc2sc(-c4ccccc4)nn12)CCCC3 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +HSNPGLNMBJOWJL-UHFFFAOYSA-N Cc1nn2c(=O)c3c4c(sc3nc2s1)CCCC4 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JGOUTQCXCCQEDO-UHFFFAOYSA-N CCCc1nn2c(=O)c3c4c(sc3nc2s1)CCCC4 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CLMAKZHRDXVNDW-UHFFFAOYSA-N CCc1nn2c(=O)c3c4c(sc3nc2s1)CCCC4 chembl_34 5.0 [] [] [] gram-negative +ZQZCLLHDUBBECE-UHFFFAOYSA-N COc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2N)CCCC4)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-negative +OZULKEMNOQZTRO-UHFFFAOYSA-N Cl.c1ccc2[nH]c(CCSSCCc3nc4ccccc4[nH]3)nc2c1 chembl_34 5.0 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KAMYWDMWOFMSDX-UHFFFAOYSA-N c1ccc2[nH]c(CCSSCCc3nc4ccccc4[nH]3)nc2c1 chembl_34 5.0 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BBGKFSGYESCPOE-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3ccccc3)C2)ccc1OCC(=O)O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GKCPPIRURMGBPP-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3cccc([N+](=O)[O-])c3)C2)ccc1OCC(=O)O chembl_34 5.0 acid-fast +WSPJPBDYMHAIJH-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3ccccc3O)C2)ccc1OCC(=O)O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MBHCWANZIIUEFS-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(Cc3ccccc3)C2)ccc1OCC(=O)O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CFGTXRHMRWZHOP-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3ccc(N)cc3)C2)ccc1OCC(=O)O chembl_34 5.0 [] [] [] acid-fast +CZJAVYDDFZNLFR-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3ccccc3Cl)C2)ccc1OCC(=O)O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FKRKTDBNNIHWBF-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3ccc(Cl)cc3)C2)ccc1OCC(=O)O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HEKVOBCVCRDJMR-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3ccc(C)cc3)C2)ccc1OCC(=O)O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FBMDLEKWERJXAX-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3ccc(F)cc3)C2)ccc1OCC(=O)O chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +AUZHNSJTZKSTRS-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3ccc([N+](=O)[O-])cc3)C2)ccc1OCC(=O)O chembl_34 5.0 acid-fast +GZXJNDZVHVLNAW-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3ccc(O)cc3)C2)ccc1OCC(=O)O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OAQGMBAHCDAMLR-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=O)C(c3ccccc3)C2)ccc1OCC(=O)O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MCXJUCXYAPOTLA-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3cccc([N+](=O)[O-])c3)C2)ccc1OCC(=O)O chembl_34 5.5 acid-fast +ILTHIEPEDYAYRG-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3ccccc3O)C2)ccc1OCC(=O)O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QSSZUQNZSAPZRX-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(Cc3ccccc3)C2)ccc1OCC(=O)O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CRGPRBPPOLIIFH-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3ccc(N)cc3)C2)ccc1OCC(=O)O chembl_34 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +XYDIREGRBJJRFD-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3ccccc3Cl)C2)ccc1OCC(=O)O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +VAMVSEOHYBZKSV-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)ccc1OCC(=O)O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ZTSREXLMZKCQGS-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3ccc(C)cc3)C2)ccc1OCC(=O)O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GMKVEKDTUURDPL-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3ccc(F)cc3)C2)ccc1OCC(=O)O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VBBBGRHNOSLDLS-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3ccc([N+](=O)[O-])cc3)C2)ccc1OCC(=O)O chembl_34 5.0 acid-fast +CVOMNGLOMXFLLS-UHFFFAOYSA-N COc1cc(C2=NN(C(N)=S)C(c3ccc(O)cc3)C2)ccc1OCC(=O)O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +VDECSVBZYGNKLY-UHFFFAOYSA-N O=C(NCCCO)c1ccoc1 chembl_34, spark 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +QRKQPYTWLUGDQR-UHFFFAOYSA-N O=C(Nn1cnnc1)c1ccoc1 chembl_34, spark 3.0 4.0 3.5 [] [] ['Alkaloids'] gram-negative +PPMQPBYWILHLHP-UHFFFAOYSA-N O=C(Nc1nc[nH]n1)c1ccoc1 chembl_34, spark 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +QLXFORFAUGGGJM-UHFFFAOYSA-N O=C(NNc1c(F)c(F)c(F)c(F)c1F)c1ccoc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +XYYBBLQCMHMLLZ-UHFFFAOYSA-N O=C(NNc1ccccc1)c1ccoc1 chembl_34, spark 3.0 3.0 4.5 [] [] [] fungi +YRCGNRJGPUUXSQ-UHFFFAOYSA-N CN(C)c1ccc(CNC(=O)c2ccoc2)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] [] gram-positive +ZPNQBVZLNASBTA-UHFFFAOYSA-N O=C(Nc1ccccc1O)c1ccoc1 chembl_34, spark 5.0 4.25 4.0 [] [] [] gram-positive +JGUAGRTWVKMTMF-UHFFFAOYSA-N O=C(NCc1ccncc1)c1ccoc1 chembl_34, spark 4.0 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PXFZBMJOTYYPML-UHFFFAOYSA-N O=C(NCc1cccnc1)c1ccoc1 chembl_34, spark 3.0 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GLKZDYDVSBCMAA-UHFFFAOYSA-N CN(C)C(=O)c1ccoc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +ZXTDISFAYQZTAR-UHFFFAOYSA-N O=C(NCc1ccccn1)c1ccoc1 chembl_34, spark 3.0 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MADMUOJLEJQQSN-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)NNC(=O)c2ccoc2)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] [] fungi +PELYDKCDOQHAHF-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=O)c2ccoc2)cc1 chembl_34 4.5 3.0 [] [] [] gram-negative +RXDALBZNGVATNY-CWLIKTDRSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O chembl_34 5.5 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UFHKJIXCPANSIN-UHFFFAOYSA-N Nc1cccc(O)c1NC(=O)Cc1ccc(F)cc1 chembl_34, spark 4.0 4.5 4.0 [] [] [] gram-negative +WWPGBTKKKPVMNN-UHFFFAOYSA-N Cc1ccc(CC(=O)Nc2c(N)cccc2O)cc1 chembl_34, spark 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PODWXBDPMBKXJD-UHFFFAOYSA-N Nc1ccc(NC(=O)Cc2ccc(F)cc2)c(O)c1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +CSTOXECGNZJRTN-UHFFFAOYSA-N Cc1ccc(CC(=O)Nc2ccc(N)cc2O)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +CXYSFWDYCXBRRW-UHFFFAOYSA-N Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(O)c1 chembl_34, spark 4.0 4.5 4.0 [] [] [] gram-negative +OIKNLLFBVHKFGW-UHFFFAOYSA-N Nc1ccc(NC(=O)Cc2ccc(Br)cc2)c(O)c1 chembl_34, spark 4.0 4.5 4.0 [] [] [] gram-negative +GZAZVCJDPCZPCR-UHFFFAOYSA-N Nc1ccc(O)c(NC(=O)c2ccc(F)cc2)c1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +FUONLGIPFBLUOF-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2cc(N)ccc2O)cc1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +NBEQGWWRSIEUTD-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2ccc(N)cc2O)cc1 chembl_34, spark 4.0 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IQYRPNZCCPUERS-UHFFFAOYSA-N Nc1ccc(NC(=O)c2ccc(Br)cc2)c(O)c1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +IGXTXWLAHIFRKE-UHFFFAOYSA-N Nc1ccc(NC(=O)c2ccc(F)cc2)c(O)c1 chembl_34, spark 4.0 4.5 4.0 [] [] [] gram-negative +XBSZSDGIVSNDOF-UHFFFAOYSA-N Nc1ccc(NC(=O)c2ccccc2)c(O)c1 chembl_34, spark 4.0 4.5 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WSLVIMPUVVAKJQ-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)Nc2ccc(N)cc2O)cc1 chembl_34, spark 4.5 4.5 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XTHPMHOEVOMXNI-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1O chembl_34, spark 4.5 4.5 4.0 gram-positive +YCFUNCPNXZIAFM-UHFFFAOYSA-N Cc1ccc(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +DVRUBIUTSZWWPF-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1O chembl_34, spark 4.0 4.0 4.0 fungi +WDMDEBSFTMTGGF-UHFFFAOYSA-N Cc1ccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1 chembl_34, spark 4.0 3.5 4.0 fungi +BKXMGYIYNNMAHF-UHFFFAOYSA-N O=C(Cc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1O chembl_34, spark 4.0 4.0 4.0 fungi +POKGEWVGKSMPRX-UHFFFAOYSA-N O=C(Cc1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1O chembl_34, spark 4.0 4.0 4.0 fungi +RUXZXDKCHXPYTG-UHFFFAOYSA-N O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(F)cc1 chembl_34, spark 5.0 4.5 4.0 gram-positive +FXGJSMHZGPDOHD-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 chembl_34, spark 4.5 4.5 4.0 gram-positive +ZOLOJPCIOZTJGZ-UHFFFAOYSA-N O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1 chembl_34, spark 4.5 4.5 4.0 gram-positive +AFTITTSTOLBZRG-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +MEAGKTOFUJTBPK-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccc(Br)cc1 chembl_34, spark 4.5 3.5 4.0 gram-positive +XUPGBLOKKQXNDA-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccc(F)cc1 chembl_34, spark 4.5 4.5 4.0 gram-positive +UXCBYNIQABJIOQ-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccccc1 chembl_34, spark 4.0 4.0 4.0 fungi +ZANZAWYVXZVXOC-LFIBNONCSA-N CCOC(=O)/C(=C/Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NMOKOCAFGUURBO-SDNWHVSQSA-N CCOC(=O)/C(=C/Nc1ccccc1Cl)c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LHCNEONBHBAQAK-MHWRWJLKSA-N CCOC(=O)/C(=C/Nc1cc(F)cc(F)c1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VBVGAJAPIJGBLU-GZTJUZNOSA-N CCOC(=O)/C(=C/Nc1cc(Cl)cc(Cl)c1)c1ccc(OC)cc1 chembl_34 4.5 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NMOKOCAFGUURBO-KAMYIIQDSA-N CCOC(=O)/C(=C\Nc1ccccc1Cl)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KGYKRRBYPAOVTJ-CPNJWEJPSA-N CCOC(=O)/C(=C/Nc1cc(OC)cc(OC)c1)c1ccc(OC)cc1 chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZANZAWYVXZVXOC-WJDWOHSUSA-N CCOC(=O)/C(=C\Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LFUKCNNYTLVSDT-MHWRWJLKSA-N CCOC(=O)/C(=C/Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DTIBZPWWKCUGSD-SFQUDFHCSA-N CCOC(=O)/C(=C/Nc1ccc(Br)cc1)c1ccc(OC)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KLVIRDXFGUEWDX-GZTJUZNOSA-N CCOC(=O)/C(=C/Nc1cc(F)cc(F)c1)c1ccc(OC)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VBVGAJAPIJGBLU-BOPFTXTBSA-N CCOC(=O)/C(=C\Nc1cc(Cl)cc(Cl)c1)c1ccc(OC)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KGYKRRBYPAOVTJ-UYRXBGFRSA-N CCOC(=O)/C(=C\Nc1cc(OC)cc(OC)c1)c1ccc(OC)cc1 chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CLZXVKCYQUKDGF-RVDMUPIBSA-N CCOC(=O)/C(=C/Nc1cc(Br)c(OC)c(Br)c1)c1ccc(OC)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XNGZGBKUGIJXJE-SFQUDFHCSA-N CCOC(=O)/C(=C/Nc1ccc(C)cc1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GTGSDTLYYAXCSX-SFQUDFHCSA-N CCOC(=O)/C(=C/Nc1ccc(O)cc1)c1ccc(OC)cc1 chembl_34 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +GTGSDTLYYAXCSX-ATVHPVEESA-N CCOC(=O)/C(=C\Nc1ccc(O)cc1)c1ccc(OC)cc1 chembl_34 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +WTMXASZTUHHHFY-UHFFFAOYSA-N Cc1cccc(-c2nn3c(=O)c4c5c(sc4nc3s2)CCCC5)c1 chembl_34 5.0 4.5 5.0 [] [] [] fungi +SZRPLZNIPVITNW-LFVJCYFKSA-N CSc1ccc(/C=N/n2c(Cc3ccc(SC)cc3)nn(CN3CCOCC3)c2=S)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JEEHWMPJXDNFNF-LFVJCYFKSA-N COc1ccc(/C=N/n2c(Cc3ccc(SC)cc3)nn(CN3CCOCC3)c2=S)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ATGMLPDCGOPEQV-MFKUBSTISA-N CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc3c(c2)OCO3)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VAOONXAHSRQBMT-CVKSISIWSA-N CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JWQFXZKKWIGXKV-PCLIKHOPSA-N CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FZHKJWSFUFPKLO-PCLIKHOPSA-N CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NGLVDVGMDXIGOG-KOEQRZSOSA-N CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc(C)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ACIOANNKCYOFFI-KOEQRZSOSA-N COc1ccc(/C=N/n2c(Cc3ccc(SC)cc3)nn(CN3CCN(C)CC3)c2=S)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YNRKBRPYZREPJR-KOEQRZSOSA-N CSc1ccc(/C=N/n2c(Cc3ccc(SC)cc3)nn(CN3CCN(C)CC3)c2=S)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KWWSDPUHCRGWJC-ZVHZXABRSA-N CSc1ccc(Cc2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc3c(c2)OCO3)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UBOIUAQPPQQQFS-AFUMVMLFSA-N CSc1ccc(Cc2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GMSREFHRGZPLFC-BUVRLJJBSA-N CSc1ccc(Cc2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +STVHJNQWJFXAFU-BUVRLJJBSA-N CSc1ccc(Cc2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WTTZJGNHURVETC-LFVJCYFKSA-N CSc1ccc(Cc2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(C)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MBRHNTMUYWQHMR-UHFFFAOYSA-N Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HXZAQNQTXMXHHK-UHFFFAOYSA-N O=c1c2c3c(sc2nc2sc(Cc4ccccc4)nn12)CCCC3 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +KSFMKTZCCNYACM-UHFFFAOYSA-N Nn1c(SCC(=O)c2ccc(O)c(O)c2)nc2sc3c(c2c1=O)CCCC3 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VPIXOFWBCTWPNP-UHFFFAOYSA-N Nn1c(SCC(=O)c2cc3ccccc3oc2=O)nc2sc3c(c2c1=O)CCCC3 chembl_34 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HJTYPYNERSVLSH-UHFFFAOYSA-N Nn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DPNBITZGZKBVOJ-UHFFFAOYSA-N Nn1c(SCC(=O)c2ccnc(Cl)c2)nc2sc3c(c2c1=O)CCCC3 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CGNZDCUCKFNGIC-UHFFFAOYSA-N Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MFCZSRRTGVXQAX-UHFFFAOYSA-N O=c1c2c3c(sc2nc2sc(-c4ccc([N+](=O)[O-])cc4)nn12)CCCC3 chembl_34 4.5 4.0 gram-negative +FCQJOXZRYSFZPF-UHFFFAOYSA-N COc1c(-c2cccnc2)sc2ccccc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ATVGXHNAIIEDGA-UHFFFAOYSA-N c1cncc(-c2ccc(-c3cccnc3)s2)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BPVXQPOOGQHNQS-IYRYOAFKSA-N CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2C chembl_34, spark 5.0 5.0 6.0 fungi +XRBQDKJWIBCISV-UHFFFAOYSA-N C=CC(=O)Oc1ccc(C2C(OC(=O)C=C)C(=O)N2SC)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LPFBBGRRTMIUGF-UHFFFAOYSA-N C=CC(=O)OCCOC(=O)CCC(=O)OC1C(=O)N(SC)C1c1ccccc1Cl chembl_34 4.0 [] [] [] gram-positive +OUURAKDSQQEGEC-UHFFFAOYSA-N C=CC(=O)OC1C(=O)N(SC)C1c1ccccc1Cl chembl_34 4.0 [] [] [] gram-positive +ZFJNNPLGAGNHMA-UHFFFAOYSA-N C=CC(=O)Oc1ccc(C2C(OC)C(=O)N2SC)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +YFRNVUNLSLVHKS-COWCTEFNSA-N CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2C(c1ccccc1)c1ccccc1 chembl_34, spark 5.0 4.0 6.0 acid-fast +OXUWROUAFZTXKZ-OFTHAETASA-N CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2Cc1ccccc1 chembl_34, spark 4.0 6.0 acid-fast +IHLCRTBTFFGWCN-HLXOCUMZSA-N C=CCn1c[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2/c(=N/OC)[nH]cnc21 chembl_34, spark 5.0 6.0 acid-fast +VNFRFJCFULQLDJ-HLXOCUMZSA-N CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2C(C)C chembl_34 6.0 acid-fast +NZRZIIUSUVBQSF-QGBZOTKOSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\OC(C)(C)C)c21 chembl_34, spark 5.0 4.0 6.0 6.0 fungi +IQPNFTDHFVCNTC-OFTHAETASA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\OCc3ccccc3)c21 chembl_34, spark 5.0 4.5 6.0 6.0 fungi +KCNYROAQUOZTNJ-QFORADDISA-N CC(C)=CCC/C(C)=C\CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\OCc3ccccc3)c21 chembl_34, spark 5.0 5.0 6.0 acid-fast +JGMFGRUNGXDULW-WXPVMVJQSA-N CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(/C)CCC=C(C)C)cn2C chembl_34, spark 5.0 5.0 6.0 acid-fast +JGMFGRUNGXDULW-NWLVNBMCSA-N CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2C chembl_34, spark 5.0 5.0 5.0 6.0 acid-fast +BIWADQLWXMDPIV-WOWYBKFKSA-N CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CCC1CCCCC1)cn2C chembl_34, spark 5.0 5.0 gram-positive +HZLXRPZJRQGKNF-DATCRCJDSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C(c2ccccc2)c2ccccc2)c2nc[nH]/c(=N\OCc3ccccc3)c21 chembl_34, spark 5.0 4.0 gram-positive +NSHSMSAMJWJONA-PHDONUKXSA-N CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2CCC#N chembl_34, spark 5.0 4.0 gram-positive +ZXCLRXGJYKEWPZ-UHFFFAOYSA-N FC(F)(F)COc1c(-c2cccnc2)sc2ccccc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WZRONQYOCLRYOZ-WGWLUWGJSA-M CC(C)=CCC/C(C)=C\CC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21.[Cl-] chembl_34 4.0 gram-positive +QJNIEHPWOCESBT-MLAGYPMBSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21 chembl_34, spark 4.0 4.0 gram-positive +MFTWBNLVZQNBIL-XQNSMLJCSA-N C/C(=C\C[n+]1cn(C)c2ncnc(N)c21)CCCC(C)CCCC(C)CCCC(C)C chembl_34, spark 5.0 4.0 5.0 gram-positive +ARJRLRARWXKVPD-FLPKSHQQSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1cnc2ncnc(N)c21 chembl_34, spark 5.0 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +KKAQWWNFWCQCOJ-UHWDHBHPSA-M CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[n+]1cn(C)c2ccccc21.[Br-] chembl_34 5.0 5.0 6.0 fungi +DPUQOHJDEBUAAG-RLKVUTAJSA-M CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[n+]1ccn(C)c1.[Br-] chembl_34 5.0 5.0 fungi +PNLPXFXLODDKTF-PQXWXIPOSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cnc2c(ncn2C)c1N.[Br-] chembl_34 5.0 gram-positive +NMMSXCBTOOJGBU-DATPJQFLSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1cnc2c1C(=N)N(C)CN2C chembl_34, spark 5.0 4.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +DZHDJSQPKIPBNM-LFKRSNFGSA-N C/N=c1\ncn(C)c2ncn(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c12 chembl_34, spark 6.0 5.0 6.0 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +RDCMSURMDAINGR-MLAGYPMBSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1cnc2c1C(=N)NCN2C chembl_34, spark 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +MWFUCKICVZPWBS-PCFRKWGVSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1cnc2c1c(=N)ncn2C chembl_34, spark 5.0 5.0 6.0 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +JACQRRDDSFGBLH-UHFFFAOYSA-N O=C1N(Cc2ccccc2)CCS1(=O)=O chembl_34, spark 5.0 [] [] [] gram-negative +YELFFBLGULIHGX-UHFFFAOYSA-N O=C1N(CCc2ccccc2)CCS1(=O)=O chembl_34, spark 5.0 [] [] [] gram-negative +VTWMPPMYWBIEGU-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc(F)c(Cl)cc3Cl)C4)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MHZSYGKSGLLVIH-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2c1 chembl_34 6.0 gram-positive +GSXQJIMQFOJZLW-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2n1 chembl_34 6.0 gram-positive +HMNZJCGVVVGLPA-VMPITWQZSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC/C=C/c3ccccc3)C4)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YDLJGJIVGKKEPI-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2c1 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NBKJWJYGDAGZJA-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3C(F)(F)F)SCC(=O)N5)C4)c2c1 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UDRNZJAFPXOHJH-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3C(F)(F)F)SCC(=O)N5)C4)c2n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +APGDOAHBERAUPM-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3Br)SCC(=O)N5)C4)c2c1 chembl_34 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KXBSXFWBGDCYLA-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3Br)SCC(=O)N5)C4)c2n1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +XMCCZOFLMSGZJE-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3Cl)SCC(=O)N5)C4)c2c1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UJPMBLWNDSWJDX-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3Cl)SCC(=O)N5)C4)c2n1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KCQHXMJWRCNUHF-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2c1 chembl_34 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZNWBJWPVLWMFFO-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2c1 chembl_34 8.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LBVQZFBEZIDMPN-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3F)SCC(=O)N5)C4)c2n1 chembl_34 8.0 4.0 [] [] ['Alkaloids'] gram-positive +RALXKFDDGRFRBM-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)NC(=O)CO5)C4)c2c1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRJQZUTWEJJCGO-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)NC(=O)CO5)C4)c2n1 chembl_34 6.0 5.0 ['Phenazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OIGYEYCIJHXZFJ-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(n3)NC(=O)CO5)C4)c2c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JEPFMFLBIXFTTK-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(n3)NC(=O)CO5)C4)c2n1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +COIJLVFHCBHJQD-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)NCCS5)C4)c2c1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WFOYAANQGHZATP-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)NCCS5)C4)c2n1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +SMQFKGRTTJNMAK-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)OCO5)C4)c2n1 chembl_34 6.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PUMMDKPFMQVVGY-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)OCCO5)C4)c2n1 chembl_34 7.0 4.0 [] [] ['Alkaloids'] gram-positive +HZONBCGKGBGSJO-UHFFFAOYSA-N O=C1CSc2ccc(C(=O)NC3CCc4nn(-c5cccc6cccnc56)cc4C3)cc2N1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UFPAKOXVBMYECE-UHFFFAOYSA-N O=C(CN1c2ccccc2Sc2ccccc21)NCc1ccc(CN2CCCNCCNCCCNCC2)cc1 chembl_34 5.0 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WJFKNYWRSNBZNX-UHFFFAOYSA-N c1ccc2c(c1)Nc1ccccc1S2 chembl_34 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LYNWBLPTZHBKRG-UHFFFAOYSA-N O=C(CCCCCN1c2ccccc2Sc2ccccc21)OCc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OAHWOIJCVJDDOC-UHFFFAOYSA-N O=C(CCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)NCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AQBPJOJJIZBFGV-UHFFFAOYSA-N O=C(CCCCCN1c2ccccc2Sc2ccccc21)NCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VDGFPKPXICSSIM-UHFFFAOYSA-N O=C(CCN1c2ccccc2Sc2ccccc21)NCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GIYGBDWUUSEAGG-UHFFFAOYSA-N O=C(CCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)NCc1ccc(CN2CCOCCOCCOCCOCC2)cc1 chembl_34 3.0 [] [] [] gram-positive +VDBWNYCPNLLUCE-UHFFFAOYSA-N O=C(CCCCCN1c2ccccc2Sc2ccccc21)NCc1ccc(CN2CCOCCOCCOCCOCC2)cc1 chembl_34 4.0 [] [] [] gram-positive +UIINUIXIKBNQKH-UHFFFAOYSA-N O=C(CCN1c2ccccc2Sc2ccccc21)NCc1ccc(CN2CCOCCOCCOCCOCC2)cc1 chembl_34 3.0 [] [] [] gram-positive +BVTOOTVTOCQTOZ-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCCCc3ccccc3)C4)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JYMRFCRBQWHWTF-VMPITWQZSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC/C=C/c3ccccc3)C4)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RGARHLWYICZBMA-KPKJPENVSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)/C=C/c3ccccc3)C4)c2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +SYRPJWAOPZQCPQ-YRNVUSSQSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)/C=C/c3ccccc3)C4)c2n1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OBSWTYHTOQGMDX-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3C(=O)O)SCC(=O)N5)C4)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VIKYDHVRZWIQEM-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3C(=O)O)SCC(=O)N5)C4)c2n1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NVUUZIGODCVZIK-UHFFFAOYSA-N CCOC(=O)c1cc2c(cc1C(=O)NC1CCc3nn(-c4ccnc5ccc(OC)cc45)cc3C1)NC(=O)CS2 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PYOBECFHLRQNBJ-UHFFFAOYSA-N CCOC(=O)c1cc2c(cc1C(=O)NC1CCc3nn(-c4ccnc5ccc(OC)nc45)cc3C1)NC(=O)CS2 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KVNJKTBCPFDZGC-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +GFTADEQQOBFSHA-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5c(cc3OC)SCC(=O)N5)C4)c2n1 chembl_34 5.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JFMUWLGUVLLOQW-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3c(F)cc5c(c3F)NC(=O)CS5)C4)c2n1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QCBFARBZOKXJLH-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3cc5ccccc5[nH]3)C4)c2c1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AMUQZFRESNCNMK-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NCc3ccc5c(c3)OCCCO5)C4)c2n1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +PIWVKKOYALRJEO-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)OCCO5)C4)c2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +WVNOPGJROUHTGW-UHFFFAOYSA-N COc1ccc2nccc(-n3cc4c(n3)CCC(NC(=O)c3ccc5c(c3)OCCO5)C4)c2n1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IHYSMQUARKUJAB-UHFFFAOYSA-N Cc1cc(-n2cc3c(n2)CCC(NC(=O)c2ccc4c(c2)NC(=O)CS4)C3)c2cc(F)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GHIYDJVXSNSHLI-UHFFFAOYSA-N O=C1CSc2ccc(C(=O)NC3CCc4nn(-c5ccnc6cc(Cl)ccc56)cc4C3)cc2N1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UDPUIKXRAJVWKT-UHFFFAOYSA-N O=C1CSc2ccc(C(=O)NC3CCc4nn(-c5cccc6ccccc56)cc4C3)cc2N1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +ZTYQONQYDYQELD-UHFFFAOYSA-N COC(=O)c1cn(C)c2c1C(=O)C(C)=C(C)C2=O chembl_34 5.5 [] [] [] fungi +UXAQYZWPXPOTJJ-UHFFFAOYSA-N COC(=O)c1cn(-c2ccc(Br)cc2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 4.0 [] [] [] fungi +KPIQCNDDWXPXED-UHFFFAOYSA-N COC(=O)c1cn(-c2ccc(Cl)cc2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] [] [] fungi +MILNHDCVGOUDPH-UHFFFAOYSA-N COC(=O)c1cn(-c2ccccc2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] [] [] fungi +WYXRLYDDIXUJKM-UHFFFAOYSA-N COC(=O)c1cn(-c2ccc(I)cc2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 4.0 [] [] [] fungi +MYIPRURGBYYGNY-UHFFFAOYSA-N COC(=O)c1cn(-c2ccc(C)c(C)c2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 5.5 [] [] ['Terpenoids'] fungi +UDJKWONNDHISCP-UHFFFAOYSA-N CCc1ccc(-n2cc(C(=O)OC)c3c2C(=O)C(C)=C(C)C3=O)cc1 chembl_34 4.0 [] [] ['Terpenoids'] fungi +QCAULLHQKAIAGQ-UHFFFAOYSA-N COC(=O)c1cn(-c2ccc(C(C)C)cc2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] [] ['Terpenoids'] fungi +IKQLAHQOYROMRR-UHFFFAOYSA-N O=C1C(Sc2cccc(Cl)c2)=C(Sc2cccc(Cl)c2)C(=O)c2[nH]ccc21 chembl_34 5.0 [] [] [] fungi +RWKWIVIEZRKQCI-UHFFFAOYSA-N O=C1C(Sc2ccc(O)cc2)=C(Sc2ccc(O)cc2)C(=O)c2[nH]ccc21 chembl_34 4.0 [] [] [] fungi +WBOKZROFJPERIB-UHFFFAOYSA-N CCOC(=O)c1cn(C)c2c1C(=O)C(C)=C(C)C2=O chembl_34 4.0 [] [] [] fungi +PGFRIFCFEFTZQZ-UHFFFAOYSA-N COC(=O)c1cn(-c2ccc(OC)cc2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OWAKSBDWUZTDCN-UHFFFAOYSA-N O=C1C(Sc2ccc(F)cc2)=C(Sc2ccc(F)cc2)C(=O)c2[nH]ccc21 chembl_34 5.0 [] [] [] fungi +MRODKNNDHGVQSG-UHFFFAOYSA-N O=C1C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C(=O)c2[nH]ccc21 chembl_34 5.0 [] [] [] fungi +CXMIOROBWRVGQT-UHFFFAOYSA-N Cc1cccc(SC2=C(Sc3cccc(C)c3)C(=O)c3[nH]ccc3C2=O)c1 chembl_34 5.0 [] [] [] fungi +WLQXABVWEMRNFX-UHFFFAOYSA-N COC(=O)c1cn(-c2ccc(F)cc2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] [] [] fungi +YFGJVEHWICKMAD-UHFFFAOYSA-N CCOC(=O)C(C#N)C1=C(Cl)C(=O)C(C)=C(C)C1=O chembl_34 4.5 fungi +RMPTYAHMZHWBKV-UHFFFAOYSA-N O=C1C(Sc2ccc(F)c(F)c2)=C(Sc2ccc(F)c(F)c2)C(=O)c2[nH]ccc21 chembl_34 4.5 [] [] [] fungi +LIIHBUBUBAFAMO-UHFFFAOYSA-N COC(=O)c1cn(-c2ccc(C)cc2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 5.5 [] [] ['Terpenoids'] fungi +YMPUPCIOIBLGAW-UHFFFAOYSA-N COC(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)c2c1C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] [] ['Alkaloids', 'Polyketides'] fungi +CWMNKKWKWMDZPI-UHFFFAOYSA-N Cc1ccc(SC2=C(Sc3ccc(C)c(C)c3)C(=O)c3[nH]ccc3C2=O)cc1C chembl_34 4.0 [] [] [] fungi +JLTQDLWJDBGUNM-UHFFFAOYSA-N O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2[nH]ccc21 chembl_34 4.5 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] fungi +VVEJEMMDNVEZBF-UHFFFAOYSA-N O=C1C(Sc2ccc(Br)cc2)=C(Sc2ccc(Br)cc2)C(=O)c2[nH]ccc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SWFVWROOFHMFAB-UHFFFAOYSA-N CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12 chembl_34 5.0 [] [] [] gram-negative +OADRGDFOTLDEFA-UHFFFAOYSA-N CCCCc1nc2sc3c(NCCN(C)C)nc(SC)nc3c2c2c1CCC2 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OCKZRISXPMHIDB-UHFFFAOYSA-N CSc1nc(NCCN(C)C)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NBNRLWXPFUZSLR-UHFFFAOYSA-N CCN(CC)CCNc1nc(SC)nc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ZNQBYXVNBFGLHO-UHFFFAOYSA-N CCN(CC)CCNc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DDJLGLCDBQLKMT-UHFFFAOYSA-N CC(C)c1nc2sc3c(NCCN(C)C)ncnc3c2c2c1CCCC2 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +VWFZCQQRRMZZHW-UHFFFAOYSA-N c1csc(-c2cn3c4ccccc4n(CCN4CCCCC4)c3n2)c1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZKAXNKFSYZDFGG-UHFFFAOYSA-N Cc1ccc(-c2cn3c4ccccc4n(CCN4CCCCC4)c3n2)cc1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +VWOBNWMZSJXLKD-UHFFFAOYSA-N CN1CCN(c2ncnc3c2oc2ccccc23)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DSKGOKHOBPYUEE-UHFFFAOYSA-N OCCN1CCN(c2ncnc3c2oc2ccccc23)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +IZHOAGHYFDMPPP-UHFFFAOYSA-N CSc1nc(NCCN(C)C)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SCQUMIOUUYZKTQ-UHFFFAOYSA-N c1ccc(-c2cn3c4ccccc4n(CCN4CCCCC4)c3n2)cc1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +UHVXVXVYVZTMQH-JTQLQIEISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3c[nH]nn3)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UYUSCBFTOMYJQX-ZDUSSCGKSA-N Cc1cn(C[C@H]2CN(c3ccc(-c4cc(C)no4)c(F)c3)C(=O)O2)nn1 chembl_34 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DRXNKVLCADIDHI-LBPRGKRZSA-N Cc1cc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)on1 chembl_34 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RASQBUHDLSRYGI-LBPRGKRZSA-N Cc1cc(-c2ccc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)on1 chembl_34 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZYVPPMWBVIQPPH-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 chembl_34 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UPXFFSNMYBJESP-LBPRGKRZSA-N N#CCn1cc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)nn1 chembl_34 5.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BXPKPXRNSKACKH-JTQLQIEISA-N O=C1O[C@@H](CNc2ccon2)CN1c1ccc(-c2c[nH]nn2)c(F)c1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DPVDALVHDLRIQB-NSHDSACASA-N Cn1cc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)nn1 chembl_34 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QNEOQUGEIALRQA-JTQLQIEISA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2c[nH]nn2)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RJLMEPLXBWYJFN-FGZHOGPDSA-N N#Cc1ccc([C@H]2C[C@@H]2c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IQUWNYCTJYEFBD-UHFFFAOYSA-N N#Cc1ccc(C=Cc2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IQUWNYCTJYEFBD-GQCTYLIASA-N N#Cc1ccc(/C=C/c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NZPFGFUMVMCPMA-UHFFFAOYSA-N O=C(O)c1cc(Cl)ccc1CCc1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JVMBYOYUJZNPEH-UHFFFAOYSA-N O=C(O)c1cc(Cl)ccc1-c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AETJZJGKGPIHBT-UHFFFAOYSA-N N#Cc1ccc(NC(=S)c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)O)c1 chembl_34 6.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LJDWMTQZNWLVJE-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(Cl)cc3)c(C(=O)O)c2)cc1 chembl_34 4.0 [] [] [] gram-positive +YWGJXXJQRLXEBC-UHFFFAOYSA-N Cn1nnnc1SC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +FDJCIFRDZWOVBU-UHFFFAOYSA-N Cn1nnnc1Sc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 5.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VWGRLWPRRFCGPX-UHFFFAOYSA-N CCOC(=O)c1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JXCYRLGATXDTPC-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Nc4ccc(Cl)cc4)C3)c(F)cc2c1=O chembl_34 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FEDPGAGFCOIMEX-UHFFFAOYSA-N Cc1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +YHIJSJMQZRXQND-UHFFFAOYSA-N COc1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 chembl_34 7.0 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IPXIARFIAJEILS-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Nc4ccccc4)C3)c(F)cc2c1=O chembl_34 7.0 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KRPYVDXRQQATLO-UHFFFAOYSA-N Cc1ccc(SC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +NUFXMVRCLLEJQB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4ncccn4)C3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SEKUDOLXBJMWIX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4nc5ccccc5o4)C3)c(F)cc2c1=O chembl_34 6.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PLUPUZPTQULTDF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Sc4nc5ccccc5s4)C3)c(F)cc2c1=O chembl_34 5.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MIWNTTHRICBSRI-UHFFFAOYSA-N Cn1cnnc1SC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +HQMDNMSJEAFWHN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(N(Cc4ccccc4)Cc4ccccc4)C3)c(F)cc2c1=O chembl_34 8.0 4.5 [] [] ['Alkaloids'] gram-positive +CQSTVJKZFPKANN-XVBIBNJUSA-N C=CCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 5.0 5.0 ['Disaccharides'] ['Saccharides'] ['Carbohydrates'] gram-positive +YAMIJXHIIMUXLM-UQWQZUBRSA-N C=CCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Polysaccharides'] ['Saccharides'] ['Carbohydrates'] gram-positive +SDYSSHHNOIVGPM-UHFFFAOYSA-N COc1ccccc1C(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PYQIYKGYZCSOKU-UHFFFAOYSA-N Cn1c(=O)c(C(c2ccc(OC(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c(O)c2ccccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HNKMYVBEYXYQPQ-UHFFFAOYSA-N Cn1c(=O)c(C(c2ccc(OC(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQRNQDUYXZPWAN-UHFFFAOYSA-N Cn1c(=O)c(C(c2ccc(OC(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2)c(O)c2ccccc21 chembl_34 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VAHMHSTXFFNMNL-UHFFFAOYSA-N Cn1c(=O)c(C(c2ccc(OC(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c(O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JQXRHXDOQBFFRT-UHFFFAOYSA-N CN(C(=O)NCCc1c(C(c2ccc(C(F)(F)F)cc2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12)c1ccccc1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DPQGLIMRHIBRHL-UHFFFAOYSA-N Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccccc2)c(O)c2ccccc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HJJRLNWKWBKVNV-UHFFFAOYSA-N Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c(O)c2ccccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MDVGUJSFBBAKTR-UHFFFAOYSA-N Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YFKUHGYJKLTZEL-UHFFFAOYSA-N Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNC(=O)c2ccccc2)c(O)c2ccccc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XDCZRAVAUSOLBO-UHFFFAOYSA-N Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c(O)c2ccccc21 chembl_34 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ORXSKMCFUJVQDQ-UHFFFAOYSA-N O=C(OCCc1c(C(c2ccc(OC(F)(F)F)cc2)c2c(O)c3cc(Cl)ccc3oc2=O)[nH]c2ccccc12)c1ccccc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GXWMURTXKWUKDW-UHFFFAOYSA-N O=C(OCCc1c(C(c2ccc(OC(F)(F)F)cc2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12)c1ccccc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UVOUAAFQOMZWKK-UHFFFAOYSA-N COc1ccc(C(c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2c(O)c3ccccc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QAVXEVPNTDXWEB-UHFFFAOYSA-N O=C(OCCc1c(C(c2ccc(C(F)(F)F)cc2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12)c1ccccc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WLZLRNZXAMKDMI-UHFFFAOYSA-N Cc1ccc(C(c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2c(O)c3ccccc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KDQIHACJIMYHED-UHFFFAOYSA-N CSc1ccc(C(c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2c(O)c3ccccc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PDSOZWDRBTXPJR-UHFFFAOYSA-N O=C(OCCc1c(C(c2ccc(Br)cc2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12)c1ccccc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XVEQRPZDOZYYNU-UHFFFAOYSA-N O=C(OCCc1c(C(c2cccc(C(F)(F)F)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12)c1ccccc1 chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IBWUFLIEVULBOW-UHFFFAOYSA-N Cc1cccc(C(c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c2c(O)c3ccccc3oc2=O)c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OEXUVAPPKYMPAX-UHFFFAOYSA-N O=C(OCCc1c(C(c2cccc(F)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12)c1ccccc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GEHIRJMEUQTBLA-UHFFFAOYSA-N O=C(OCCc1c(C(c2ccccc2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12)c1ccccc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MCRWIFOZDQHZNL-UHFFFAOYSA-N CC(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12 chembl_34 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MWIXZCARDKYENS-UHFFFAOYSA-N CC(=O)NCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(C)c2=O)[nH]c2ccccc12 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JOUBULJINPWKBS-UHFFFAOYSA-N Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TTYJVAAAFMPNHL-UHFFFAOYSA-N Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c(O)c2ccccc21 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CHZGZCAGTDHWAX-UHFFFAOYSA-N COc1ccccc1C(=O)OCCc1c(C(c2cncc(Br)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JIAJGRUVTSNTEM-UHFFFAOYSA-N COc1ccccc1C(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)cc(C)oc2=O)[nH]c2ccccc12 chembl_34 4.0 [] [] [] gram-positive +YLPXNOQALWDINV-UHFFFAOYSA-N O=C(OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12)c1ccccc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KMRHXMYPPSQILJ-UHFFFAOYSA-N CC(=O)OCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FPWGYCXSSYBIPF-UHFFFAOYSA-N COc1ccccc1C(=O)NCCc1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3oc2=O)[nH]c2ccccc12 chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KPCHXFKKKMOUQK-SVBPBHIXSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)n1 chembl_34 4.0 4.0 [] ['Small peptides', 'Tryptophan alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +TZJAPRLPWOTSBP-YXIAPDDASA-N CCCCCCCCN(CCCCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O chembl_34 6.0 [] [] [] acid-fast +ICUIMBXGVKFWGA-DZVNLGKHSA-N CCCCCCN(CCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O chembl_34 4.0 [] [] [] acid-fast +KUUXTOPJQJMLAQ-UEDWAMCQSA-N OC[C@@H](O)[C@@H]1O[C@@H](SN(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H]1O chembl_34 5.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +CODOHIXHECSZDS-OYHZZYGJSA-N CCCCCCCCCCN(CCCCCCCCCC)S[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O chembl_34 6.0 [] [] [] acid-fast +NYVKRKNWCGVNGT-YXIAPDDASA-N CCCCCCCCN(CCCCCCCC)S[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O chembl_34 5.0 [] [] ['Polyketides'] acid-fast +WPCAPEWEYJAMFX-VBBYZNANSA-N C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FKVHSWPOULQERR-IGXVEBERSA-N C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@@]2(C)OC(=O)O[C@@H]2[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccs2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZJXFMTAOTGSAQG-ASXCAJSGSA-N C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc3c(c2)OCO3)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MQKRQAPJVSGUQF-REHMSIOOSA-N C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCc2c[nH]c3ccccc23)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XULNNLIWSXJLRQ-JBTFBGIOSA-N C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)COc2ccccc2)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MDAHETANFDWRSH-RLLNYJGJSA-N C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(Cl)cc2)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DRYZXOGFOGCNPT-YAENGKGJSA-N C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(F)c2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GHOUXMRTWPDOAW-RLLNYJGJSA-N C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2Cl)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FJUWKGJZEMOSOT-ZKOJWKHMSA-N C=CCO[C@@H]1C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](C)C1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GWNJTBHGDUZTEE-UHFFFAOYSA-N c1ccc(COC(Cn2cnc3ccccc32)c2ccccc2)cc1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WQTGGZCYHSPVFA-UHFFFAOYSA-N Clc1ccc(COC(Cn2cnc3ccccc32)c2ccccc2)cc1Cl chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +WQSNEKMIISOCRS-UHFFFAOYSA-N Clc1cccc(Cl)c1COC(Cn1cnc2ccccc21)c1ccccc1 chembl_34 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OBKDXMIUQCLJBA-UHFFFAOYSA-N Clc1ccc(COC(Cn2cnc3ccccc32)c2ccccc2)c(Cl)c1 chembl_34 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QLLFDEZSGQZACU-UHFFFAOYSA-N FC(F)(F)c1ccc(COC(Cn2cnc3ccccc32)c2ccccc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +YIDYYGFVNWYRKX-UHFFFAOYSA-N Brc1ccc(COC(Cn2cnc3ccccc32)c2ccccc2)cc1 chembl_34 5.5 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JHHGRJZUQOIWCE-UHFFFAOYSA-N Clc1ccc(COC(Cn2cnc3ccccc32)c2ccccc2)cc1 chembl_34 5.5 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KDNSMEAAGOIIEF-UHFFFAOYSA-N Fc1ccc(COC(Cn2cnc3ccccc32)c2ccccc2)cc1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZNZYAGDAFZDETL-INIZCTEOSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccn1 chembl_34, spark 6.0 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FBSMERQALIEGJT-UHFFFAOYSA-N CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WPANMPRURSNUKX-UHFFFAOYSA-N FC(F)(F)c1ccc2c(c1)N(Cc1ccc(CN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)cc1)c1ccccc1S2 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZCMYVJMWWFISMJ-UHFFFAOYSA-N FC(F)(F)c1ccc2c(c1)N(CCCN1c3ccccc3Sc3ccc(C(F)(F)F)cc31)c1ccccc1S2 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XLBZAYNWHDBFKB-UHFFFAOYSA-N CC(CO)NCc1ccc(CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VVFXZVXUOOVAMA-UHFFFAOYSA-N OC1CCN(Cc2ccc(CN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)cc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KKDLQNPYMYKYAO-UHFFFAOYSA-N CN1CCN(Cc2ccc(CN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QZIQWKPLEWQCKD-UHFFFAOYSA-N FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(c3ncccn3)CC1)c1ccccc1S2 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JUARKYQGARXHDD-UHFFFAOYSA-N FC(F)(F)c1ccc2c(c1)N(CCCNc1ccccn1)c1ccccc1S2 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LNXVJUDAWHXQIA-UHFFFAOYSA-N FC(F)(F)c1ccc2c(c1)N(CCCNCc1ccccc1)c1ccccc1S2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MCSJJQKMSZVSSG-UHFFFAOYSA-N FC(F)(F)c1ccc2c(c1)N(CCCNc1nccs1)c1ccccc1S2 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GCNZQXAUOWLVTI-UHFFFAOYSA-N CC(CO)NCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VPEWGOQNZXKRFF-UHFFFAOYSA-N OC1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZEWQUBUPAILYHI-UHFFFAOYSA-N CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 chembl_34 3.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZRLBSXCOTYEKSH-UHFFFAOYSA-N CCN(CC)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CKHOQPUJWGPAII-UHFFFAOYSA-N Cc1ccc2c(c1)Sc1ccccc1N2CC1CCCN(C)C1 chembl_34 5.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GKDHCOFVJKDDND-UHFFFAOYSA-N CSc1ccc2c(c1)Sc1ccccc1N2CC1CCCN(C)C1 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HUTMXSAVJKSLCI-UHFFFAOYSA-N CN1CCCC(CN2c3ccccc3Sc3cc(Cl)ccc32)C1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VKZAEMFMJPGDDK-UHFFFAOYSA-N CN1CCCC(CN2c3ccccc3Sc3cc(F)ccc32)C1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BZNABWQWNMMJEJ-UHFFFAOYSA-N CN1CCCC(CN2c3ccccc3Sc3cc(-c4ccccc4)ccc32)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VHGJUQQIEONLSG-UHFFFAOYSA-N CN1CCCC(CN2c3ccccc3Sc3ccc(-c4ccccc4)cc32)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KIZBUWNUVKXGMU-UHFFFAOYSA-N CN1CCCC(CN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CBHCDHNUZWWAPP-UHFFFAOYSA-N CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RIULCFSTKRDHBX-UHFFFAOYSA-N CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VYIZTNFWEUBWOZ-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCc5cc(Cl)ccc54)c3)c(C(=O)O)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CBRMDBBMJDOEEP-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cncc(C(=O)Nc3ccc(C#N)cc3C(=O)O)c2)cc1 chembl_34 4.0 gram-positive +YVGBZRJWIRJVTK-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(SC2CCOCC2)nc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ROLVQBWBLOGNHZ-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2ccc(SC3CCOCC3)nc2)c(C(=O)O)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FDGBPTYEOXHCCN-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2ccc(SC3CCCC3)nc2)c(C(=O)O)c1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HCBYKOQNZDSRAV-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(SC2CCCCC2)nc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BGHZOBGONCNPBW-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2ccc(SC3CCCCC3)nc2)c(C(=O)O)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QMYYFRGPFBRPML-UHFFFAOYSA-N CCC(CC)Sc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 6.0 gram-positive +ILUHDXYLAYXAMJ-UHFFFAOYSA-N CCCCC(C)Sc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 6.0 gram-positive +BEVVICWLDPSERC-UHFFFAOYSA-N CCCC(C)Sc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 6.0 gram-positive +AZDSNQSQFYETDZ-UHFFFAOYSA-N CC(C)CSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 5.5 gram-positive +LEMXTLPBFGVEPO-UHFFFAOYSA-N CC(C)Sc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cn1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GKFXCICGVBWLNG-UHFFFAOYSA-N CC(C)Sc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 5.5 gram-positive +GYSOXTXXNBQBHP-UHFFFAOYSA-N COCCOCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 5.5 gram-positive +DGBAVIJKWSEQGF-UHFFFAOYSA-N CCCCCCCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 6.0 gram-positive +WVXPZSUPDJRSNQ-UHFFFAOYSA-N CCCCCCSc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cn1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +UDRNHTHUVYXQPM-UHFFFAOYSA-N CCCCCCSc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cn1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +BYIUCMXUACDFPL-UHFFFAOYSA-N CCCCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 6.0 gram-positive +PBKGCQVPIGFJLJ-UHFFFAOYSA-N CCCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 6.0 gram-positive +GJEIOBAMEKZECE-UHFFFAOYSA-N CCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 6.0 gram-positive +QOOJPVNZXJUGRP-UHFFFAOYSA-N CCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 5.0 gram-positive +DEWJBIIWGACPAF-UHFFFAOYSA-N CCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 5.5 gram-positive +FXBNTYMLKMDSFJ-UHFFFAOYSA-N CSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 chembl_34 4.0 gram-positive +KEEMMDRZHNLIMU-PCCWWUFXSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(Cc5cnc6ccccc6c5)C3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +VNDHBHOJUIEODU-ATGSSELDSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)C3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KZHUKMYSSGZFOD-JGICPZPFSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(Cc5ccccc5)C3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +IQLCFHSSIVSUBJ-YPMYLPDMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(C)C3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WIFBCLLDNZPOKN-FPGHXUASSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(C(=O)OC(C)(C)C)C3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QPHSCWROAAFAJK-NYRONOLNSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(Cc5cnc6ccccc6c5)CC3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KCRVNBWQEURSBD-QVGVPQNUSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YQIAMHJNPIAYQL-JILNIXHPSA-N C=CCN1CCC2(CC1)CNC1=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C1=N2)C3=O chembl_34 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +LSCONBZUSXICPU-HJCMQWTRSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(Cc5ccccc5)CC3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WSXQZPXZGCEPFL-ZYDGZELNSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(C)CC3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GQOWKWQSBPAYAJ-SKAOQRAXSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)CNC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JTICGIGGGBAZMN-RTWLYBLGSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +JTICGIGGGBAZMN-KAQAXNPISA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +QUZHZFAQJATMCA-QAZQWDDOSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +IQTODBJGAKFUCU-SJUXHOSUSA-N CCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols', 'Glycosylmonoacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +UWAHGIGEXYIXRH-XBRKVSQUSA-N CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC chembl_34, spark 4.0 4.0 4.0 ['Glycosylmonoacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +UOBCNJLEZZVBAR-DVWIWWBBSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +UOBCNJLEZZVBAR-ZADXDGCDSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +RPCRXZBJVNWULI-FIVYGVFWSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +NGYQMDHCTBNAHL-SXVNBXIVSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +JISJDNWWHNLIIP-FKHRPWCQSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +RPCRXZBJVNWULI-QWEHUDEPSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +NGYQMDHCTBNAHL-SRGUGBCXSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +JISJDNWWHNLIIP-PXGBYFMESA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +BROOMPUVDPTGEG-BHBOJRRRSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC chembl_34, spark 4.0 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +FVJOHOGXJXYKGY-XNCNBGOHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +FVJOHOGXJXYKGY-AQXSBKRISA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +SHAYIHWQHQTIEO-UHFFFAOYSA-N COc1c(N2CCc3sccc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IOPHTJCXHLSPLQ-UHFFFAOYSA-N COc1c(N2CCc3sc(CO)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WMVKZDWTFBCLTC-UHFFFAOYSA-N COc1c(N2CCc3sc([N+](=O)[O-])cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 5.0 6.0 gram-negative +LJKCUGJKVKGJOE-UHFFFAOYSA-N COc1c(N2CCc3sc(C=O)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +PKPWPKXXEQSGLJ-UHFFFAOYSA-N COc1c(N2CCc3sc(C(=O)O)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 5.25 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OWXJYKPJSDAPFN-UHFFFAOYSA-N COc1c(N2CCc3sc(COC(C)=O)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WJIPUCFYJKTOFE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCc4sccc4C3)c(F)cc2c1=O chembl_34, spark 5.0 7.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OBKDQJQHRCLGCV-UHFFFAOYSA-N Nc1c(F)c(N2CCc3sccc3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +YGDXQKXIPWAKQB-UHFFFAOYSA-N COc1c(N2CCc3sccc3C2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 5.0 gram-positive +IPEGSZZRMPOYNS-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCc4sc(Br)cc4C3)c(F)cc2c1=O chembl_34, spark 5.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VPBDDFZGKXZJLB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCc4sccc4C3)c(F)c(F)c2c1=O chembl_34, spark 6.0 5.75 [] [] ['Alkaloids'] gram-positive +KTLMMKCHKFEXHP-UHFFFAOYSA-N CC(=O)Nc1c(F)c(N2CCc3sccc3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XQFCQXBTODERLC-UHFFFAOYSA-N COc1c(N2CCc3sc(Br)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 5.75 [] [] ['Alkaloids'] gram-positive +FTHKWIMQNXVEHW-UHFFFAOYSA-N C#CS(=O)(=O)c1ccc(C)cc1 chembl_34 8.0 [] [] [] fungi +XOSWXMFPWXTXBI-QGOAFFKASA-N CO/C=C(/C(=O)OC)c1cc(Cl)ccc1Cn1cc(C2=CCCCC2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BCULZWSHWHZAKM-CPNJWEJPSA-N CO/C=C(/C(=O)OC)c1cc(Cl)ccc1Cn1cc(S(=O)(=O)c2ccc(C)cc2)nn1 chembl_34 6.0 [] [] [] fungi +QNCLFKARNLUUGG-CPNJWEJPSA-N CO/C=C(/C(=O)OC)c1cc(Cl)ccc1Cn1cc(-c2ccccc2C=O)nn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XWMUDOPICBVUAJ-QGOAFFKASA-N CO/C=C(/C(=O)OC)c1cc(Cl)ccc1Cn1cc(-c2ccccc2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NVGYKJCWLWOFPF-UNNUABODSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZLGHESROZWVALB-MECRTOCESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3cnccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UCJYATLSHHZPPD-GMXXXCCFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cnc(C3CC3)nc2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=S)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PQXKFZUXCZESBK-KTSSEXHOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(Br)nc2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=S)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VIJASYUAVLYQLR-JDBCPRHSSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C(F)=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=S)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MGFAIYBODCGFPJ-UNNUABODSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=S)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JNTVDIWJAUHSCB-WYEMNDJDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3cccnn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=S)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MJMAOMXPQHCQNU-MECRTOCESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3cnccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=S)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DTPIXJBUGGCIKO-HSMBHZNHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](O)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(N)=O)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=S)O[C@]12C chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WYHSAVPSESPXEC-CQCWBLLBSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](NCc2ccccc2)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O chembl_34 5.0 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +PPKDHYIOXWGPNC-LUZHBUOOSA-N NCCN[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)CC[C@H]1N chembl_34 6.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +DQDZPRNYRFZFLC-LUZHBUOOSA-N CN(C)[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)CC[C@H]1N chembl_34 5.0 4.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +UIVCDLLZWCSPMF-GZNIEGPFSA-N CN[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)CC[C@H]1N chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +CDRGMFYUDHWKMZ-JLZDOWJMSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](N)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O chembl_34 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +PXGSICIYXBBKQX-DIDGYOFXSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](Cl)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O chembl_34 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OPHBNNQHPHXLHX-LUZHBUOOSA-N CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC)[C@H]3O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]2N)O1 chembl_34 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +ADCYHHFBQRHGIF-GZNIEGPFSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@H](CO)[C@H]1O chembl_34 5.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +IDHXQPROXVNPSN-JYQREJNHSA-N O[C@@H]1[C@@H](OC[C@H]2O[C@H](CN(CC3CCCCC3)CC3CCCCC3)[C@@H](O)[C@@H]2O)O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@H]1O chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +SJJXFHBDAYDUBK-BXBQWTSASA-N O[C@H]1[C@H](O)[C@@H](CN(CC2CCCCC2)CC2CCCCC2)O[C@@H]1/C=C/[C@H]1O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@@H](O)[C@@H]1O chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +OCCFCTBFAVVBLM-JJCWYQSISA-N CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2O)O[C@@H]1CN=[N+]=[N-] chembl_34 5.0 acid-fast +WQPBAUWHKLFYPZ-CVOAXWMXSA-N O[C@H]1[C@H](O)[C@@H](CN(CC2CCCCC2)CC2CCCCC2)O[C@@H]1CC[C@H]1O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@@H](O)[C@@H]1O chembl_34 5.0 [] [] [] acid-fast +CCTOKWBTROLNLH-HIKMZRNQSA-M C=CC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-] chembl_34 5.0 gram-positive +QSDKTTPOVZZNLN-JUTSLKKGSA-M C=CC1C[N+]2(CC(=O)c3cccc4ccccc34)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-] chembl_34 6.0 4.0 gram-positive +JPZVKFOGLYASIS-ZGJPRJGLSA-M C=CC1C[N+]2(CC(=O)c3ccc(OC)cc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-] chembl_34 5.0 gram-positive +IRCYEQOJKVMTNB-HXLYJAOGSA-M C=CC1C[N+]2(CC(=O)c3ccc([N+](=O)[O-])cc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-] chembl_34 4.5 gram-positive +BKQKWEKRDCLIGF-HXLYJAOGSA-M C=CC1C[N+]2(CC(=O)c3ccc(Br)cc3)CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.[Br-] chembl_34 6.0 4.0 gram-positive +VJAWFIMGECOXKZ-KURKYZTESA-N CCCCCCCCCCCCCC[C@H]1N[C@H](CO)[C@H]1O chembl_34, spark 5.0 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-positive +VJAWFIMGECOXKZ-OKZBNKHCSA-N CCCCCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O chembl_34, spark 5.0 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-positive +VJAWFIMGECOXKZ-KSZLIROESA-N CCCCCCCCCCCCCC[C@@H]1N[C@H](CO)[C@H]1O chembl_34, spark 5.0 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-positive +VJAWFIMGECOXKZ-FGTMMUONSA-N CCCCCCCCCCCCCC[C@H]1N[C@@H](CO)[C@@H]1O chembl_34, spark 5.0 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-positive +ZFJVJDMUMBSKGV-UHFFFAOYSA-N CCCCS(=O)(=O)NCCCCCNS(=O)(=O)CCCC chembl_34 3.0 3.0 3.0 [] [] [] fungi +KMSJFXIYNQXVIA-UHFFFAOYSA-N CCCS(=O)(=O)NCCNS(=O)(=O)CCC chembl_34 4.0 4.0 4.0 [] [] [] fungi +AOBSWMITHHREIJ-UHFFFAOYSA-N CCCCS(=O)(=O)NCCCCNS(=O)(=O)CCCC chembl_34 3.0 3.0 3.0 [] [] [] fungi +UZJRTJFRBFAFQP-UHFFFAOYSA-N CCCCS(=O)(=O)NCCCNS(=O)(=O)CCCC chembl_34 4.0 4.0 4.0 [] [] [] fungi +SCKHPZKEBNYBFB-UHFFFAOYSA-N CCCCS(=O)(=O)NCCNS(=O)(=O)CCCC chembl_34 4.0 4.0 3.0 [] [] [] gram-positive +WDSAWRUNKFFDRO-UHFFFAOYSA-N CCCS(=O)(=O)NCCCCNS(=O)(=O)CCC chembl_34 3.0 4.0 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +KPAMPEYUPFETNG-UHFFFAOYSA-N CCCS(=O)(=O)NCCCNS(=O)(=O)CCC chembl_34 3.0 4.0 3.0 [] [] [] gram-negative +VKOWJDBFIWQQJU-UHFFFAOYSA-N Cc1ccc2oc(=O)n(CC(=O)NN)c2c1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +UMXKLXIXBGNIHY-VXLYETTFSA-N COc1ccc(/C=N/NC(=O)Cn2c(=O)oc3ccc(C)cc32)cc1 chembl_34, spark 4.0 3.25 4.0 [] [] [] fungi +VBIZOGPRPREISP-VXLYETTFSA-N Cc1ccc(/C=N/NC(=O)Cn2c(=O)oc3ccc(C)cc32)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UMIQGOGCORQDQS-VCHYOVAHSA-N Cc1ccc2oc(=O)n(CC(=O)N/N=C/c3ccccc3)c2c1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CUEWSLXNZDGUPL-UHFFFAOYSA-N CCCNc1nnc(Cn2c(=O)oc3ccc(C)cc32)s1 chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +POHHEJYZWLNOAY-UHFFFAOYSA-N CCNc1nnc(Cn2c(=O)oc3ccc(C)cc32)s1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +QFWZCGRNEFQKNV-UHFFFAOYSA-N CNc1nnc(Cn2c(=O)oc3ccc(C)cc32)s1 chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +SVFVBZWHDJGDSI-UHFFFAOYSA-N Cc1ccc2oc(=O)n(Cc3n[nH]c(=S)n3-c3ccccc3)c2c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZDWCHGIVMXDUGN-UHFFFAOYSA-N CCCn1c(Cn2c(=O)oc3ccc(C)cc32)n[nH]c1=S chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +XDNVXWIQXNRVLW-UHFFFAOYSA-N CCn1c(Cn2c(=O)oc3ccc(C)cc32)n[nH]c1=S chembl_34, spark 3.0 3.25 4.0 [] [] ['Alkaloids'] fungi +VXJGICNRTUORBO-UHFFFAOYSA-N Cc1ccc2oc(=O)n(CC(=O)NNC(=S)Nc3ccccc3)c2c1 chembl_34, spark 3.5 4.0 4.0 [] [] [] fungi +WLIWVDQNZBFZCH-UHFFFAOYSA-N CCCNC(=S)NNC(=O)Cn1c(=O)oc2ccc(C)cc21 chembl_34, spark 3.5 3.75 4.0 [] [] ['Alkaloids'] fungi +XSYCTKRUKSDJMW-UHFFFAOYSA-N CCNC(=S)NNC(=O)Cn1c(=O)oc2ccc(C)cc21 chembl_34, spark 3.5 3.75 4.0 [] [] ['Alkaloids'] fungi +LCMGUXBVGRJQAJ-UHFFFAOYSA-N CNC(=S)NNC(=O)Cn1c(=O)oc2ccc(C)cc21 chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +YSBUIBIBQQBACZ-UHFFFAOYSA-N Cc1ccc2oc(=O)n(Cc3n[nH]c(=S)n3C)c2c1 chembl_34, spark 3.0 3.0 [] [] ['Alkaloids'] fungi +YPSBZTRNKMNYEK-DJKKODMXSA-N Cc1ccc2oc(=O)n(CC(=O)N/N=C/c3ccc(Cl)cc3)c2c1 chembl_34, spark 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BIPXMJNXBGXRFP-DJKKODMXSA-N Cc1ccc2oc(=O)n(CC(=O)N/N=C/c3ccc(Br)cc3)c2c1 chembl_34, spark 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OMOOGNYIMLPNKS-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CCCCc1ccccc1 chembl_34 5.0 ['Minor lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +VWNYYBJFAWDQSJ-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CCc1ccccc1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GFSQDOUEUWXRSL-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CCc1ccc(O)cc1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +URUXTLRKECSGEE-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CCc1ccc(O)c(O)c1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FKLYXUHQTPAPPB-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CCc1cc(O)ccc1O chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YXHVCZZLWZYHSA-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCCc1cccc(O)c1C(=O)O chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +QYIXELAYIFNLBH-UHFFFAOYSA-N CCCCC(C)Cc1cccc(O)c1C(=O)O chembl_34 4.5 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +WGYKITIEQQFIPZ-UHFFFAOYSA-N CCCCCC(CC)Cc1cccc(O)c1C(=O)O chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GZXZIYNDNRYJAI-UHFFFAOYSA-N CC(C)CCCC(C)CCCc1cccc(O)c1C(=O)O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +LUKKVEQXWFFWGR-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CCC1CCCCC1 chembl_34 5.5 [] [] [] gram-positive +PKMPLOZPZQGKHJ-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CC1CCCCCCCCCCC1 chembl_34 6.0 [] [] [] gram-positive +WEXPUDJBIIBIFX-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CC1CCCCCCC1 chembl_34 5.0 [] [] [] gram-positive +CPXLKRDSMQSBRJ-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CC1CCCCC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SQGBJARGIXIDKY-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CC1CCCC1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VHAYPSMCRRVWAS-OFNVVHMMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)OCc3ccc4ncccc4c3)C(=O)O[C@]12C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KEPAFOCAMCNQKZ-OFNVVHMMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)NCc3ccc4ncccc4c3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WMVCZOPGGMPOFI-CSROGBTDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)Nc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JLJSGLHVGIJMKM-MMKYVQJKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCNC(=O)OCc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BJCYKQYPRARYSJ-MMKYVQJKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCNC(=O)NCc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZHPKQWIJEIRBHR-CSROGBTDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)OCc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +QPQGQTDDFIRWRS-OFNVVHMMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)NCc3cncc4ccccc34)C(=O)O[C@]12C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XPYXGORVQNHGTL-CSROGBTDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)OCc3cnc4ccccc4n3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WSXSZZRKZMPLNN-OFNVVHMMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)OCc3cccc4ncccc34)C(=O)O[C@]12C chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GOXFWTYUYNJLHM-OFNVVHMMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)OCc3ccc4cccnc4c3)C(=O)O[C@]12C chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OBIBKMPECIEFBR-OFNVVHMMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)NCc3ccc4cccnc4c3)C(=O)O[C@]12C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NBURBLSLTNLIHP-CSROGBTDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)NCc3cnc4ccccc4n3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YYFWXCADLIEFCQ-CSROGBTDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)NCc3ccc4nccnc4c3)C(=O)O[C@]12C chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YJAQOLWDZPXTIP-OFNVVHMMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)OCc3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GDTVAEGCSPNIQE-CSROGBTDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)OCc3ccc4nccnc4c3)C(=O)O[C@]12C chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LQDOLXCHBBLCGH-NWBYLEMOSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)OCc3cccc4nccnc34)C(=O)O[C@]12C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JQQHQFUCVOZKLN-IWBSLHARSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)OCc3ccc4nccnc4c3)C(=O)O[C@]12C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AKTRFKAPFACZEI-IWBSLHARSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CNC(=O)NCc3ccc4nccnc4c3)C(=O)O[C@]12C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NJLWXVDWAPDNKW-CYBLQHRRSA-N C/C=C/CN1C(=O)N(CCCCn2cnc(-c3cccnc3)c2)[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@]21C chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ULAJHUXNCOWVQA-XNNAMFOWSA-N CC/C=C/CN1C(=O)N(CCCCn2cnc(-c3cccnc3)c2)[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BDCKXJYORJPFTI-UTMLBPEJSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)N(CC)[C@]12C chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DSNKECCTZAVJLX-NJVHYRBESA-N C=CCN1C(=O)N(CCCCn2cnc(-c3cccnc3)c2)[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DYVTUYMXWWGNFD-HUDDGFQOSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)N(C)[C@]12C chembl_34 8.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WBJXMGDHIMOFLS-OCJOKGPMSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)N[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MCKRCBOXQVCZOV-KMPMGEDVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)N[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZGBLDAFLAWOATG-NGXBRYIVSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cnc(-c4cccnc4)c3)C(=O)N(C)[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WDUKBJYNZGHWOT-WKGALNDNSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cnc(-c4cccnc4)c3)C(=O)N[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NNBGHXLGKGMKAI-GCYSIBLSSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cnc(-c4cccnc4)c3)C(=O)N[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QBBHBWBWBIEKAH-DFWKAUEGSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cnc4cccnc43)C(=O)N(C)[C@]12C chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OQLUYAWXXPMGJY-OVBQAUAJSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cnc4cccnc43)C(=O)N[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DMWIBYLIBMPXSK-NPBZBQEJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C/C=C/Cn3cnc4cccnc43)C(=O)N[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GANPHKNZVLUMPJ-UHFFFAOYSA-N COC1=Cc2ccnc3ccnc(c23)C1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZLLLBEQWLHKRLA-UHFFFAOYSA-N Oc1cc2ccnc3c2c(c1O)NC=C3 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MPBUGSHDXOJPKR-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1O)N(C)C=C3 chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZPITTXJTDDEIMF-SLUSSRSSSA-N CNCCCn1cnc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1 chembl_34 5.0 gram-negative +FFIWDWJJAVSGLK-DJVXUHGXSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCCNC)CS[C@H]12)c1nsc(N)n1 chembl_34 5.0 gram-negative +GOGBKZMTLDNFLP-IIZJXZLRSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +LSOHUTVAZASJSH-RTAPIITGSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1 chembl_34 6.0 gram-negative +QNHAXOLBNGKKKC-SKSRXZEHSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +SXQIRNTTWANBHW-DAFWQTNPSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3C)[C@H]2SC1 chembl_34 5.0 5.0 gram-positive +GWOYNMPVKAEPEM-LYKYOOSTSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Br)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +MMMARHAUJMWBQJ-LYKYOOSTSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3F)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +CWUBJMDHRRTDPL-HTSRCDISSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3csc(N)n3)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +SCXNDWMJIDUWOV-MLTDTWSRSA-N C=C(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCCNC)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 6.0 6.0 gram-positive +UDDKJBPTGKAXQN-ZYRULFIRSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC3(C(=O)O)CCC3)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +UEXAHYYFDTWIPF-IIZJXZLRSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC3(C(=O)O)CC3)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +CNFRSJHEPWRXJN-QNZANJSKSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CO)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +YWWJSQMCOZPRIZ-JSKLNDNSSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@H](C(=O)O)C(C)C)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.5 5.0 gram-positive +VLPGVVHMEPULFJ-PKQZIWPMSA-N CC[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCCNC)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 5.5 6.0 gram-negative +QEIVFSQMWAZHJG-LYKYOOSTSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 6.0 6.0 gram-positive +QEIVFSQMWAZHJG-AHMHMEQASA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +JLDQGLAEVOYYPA-RGRZDWCSSA-N CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 6.0 6.0 gram-positive +QRRGEHPMRSMXPV-FYFQTMBSSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WBYQFHBNHXSKDN-SYOYJPOISA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MRYOTJUVEZSFKM-DRKKXKEDSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LRGQXACQYNPHSB-DRKKXKEDSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JRBJUSCVWBLFCX-BBIPHCJASA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NMCJAWPFYPYEEH-DZGQOMGISA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OHCJLYUYUWASOV-WRXMHFQQSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +INQMULBWBLBPFI-UHFFFAOYSA-N O=C(SCC(CN1CCCC1)SSC(CSC(=O)N1CCCCC1)CN1CCCC1)N1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +GHPKKYCELGQQJZ-UHFFFAOYSA-N CN1CCN(CC(CSC(=O)N2CCCCC2)SSC(CSC(=O)N2CCCCC2)CN2CCN(C)CC2)CC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +MBXHJPGCSKRDBB-UHFFFAOYSA-N O=C(SCC(CN1C=CC=CC=C1)SSC(CSC(=O)N1CCCC1)CN1C=CC=CC=C1)N1CCCC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +XFBDLGMKUXQTPP-UHFFFAOYSA-N O=C(SCC(CN1CCCC1)SSC(CSC(=O)N1CCCC1)CN1CCCC1)N1CCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +FBWNMEQMRUMQSO-UHFFFAOYSA-N CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 chembl_34 4.0 [] ['Glycerophospholipids'] ['Fatty acids'] fungi +YRAPNCRVVUHDEJ-UHFFFAOYSA-N O=C(SCC(CN1C=CC=CC=C1)SSC(CSC(=O)N1CCOCC1)CN1C=CC=CC=C1)N1CCOCC1 chembl_34 4.0 [] [] ['Polyketides'] fungi +ICIOQIUUWDVZOY-UHFFFAOYSA-N O=C(SCC(CN1CCCCC1)SSC(CSC(=O)N1CCCC1)CN1CCCCC1)N1CCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZVBMXFNUYAVSNU-HMEJUARVSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CCCCC8)CC7)ccc6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZJYCYCBYWYZFLY-NVAUJGATSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(C(C)C)CC7)ccc6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MYJDACGWPLNBKW-UIUPVPPASA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)ccc6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QZQFUZQQBWGOGA-RMTHIYESSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(C)CC7)cc(C)c6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +LYUWSRYWEPOWNQ-XRDCNFHMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(C)c6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CSYUUSOLAOFSIC-NXGDEOISSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CCN(C)CC8)CC7)cc(O)c6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZCVYBNLBWWYMEO-NUNLRZBZSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CCCCC8)CC7)cc(O)c6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KXDINHCGLAMBJU-DNAXVOLGSA-N CCCCN1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O7)/C6=N\O)CC1 chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +AFFHIBIKGMXCES-WRMBQLOKSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(C(C)C)CC7)cc(O)c6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JEGPTWFKHYIOSZ-JVIXYDCUSA-N CCN1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O7)/C6=N\O)CC1 chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RCHIILJTOLUNGV-PRYCVCRFSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(C)CC7)cc(O)c6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JRWHZQPUGLPSBE-LWYRXQELSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3/C2=N/O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BTVYFIMKUHNOBZ-ODRIEIDWSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 7.0 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UEFHFKKWYKVLDC-HTQYORAHSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 9.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +XPKUKRHQZCSDFZ-ZJRQEIMESA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3/C2=N/O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GDJIPMBQUISOPB-UHFFFAOYSA-N CC1COc2c(Cn3ccnc3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +LYLPQKKKTUJYHJ-UHFFFAOYSA-N CC1COc2c(CNc3ccc(Cl)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WFDZWMZRAOFJDE-UHFFFAOYSA-N CC1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BTVJJHBCGIOBBF-UHFFFAOYSA-N CNCc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OCC3C chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +MQPANDXFHYWGMR-NSHDSACASA-N C[C@H]1COc2c(CN(C)c3ccc(F)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PNCCIWZOORPQEX-LBPRGKRZSA-N Cc1cc(C)nc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GIQCRZGYPZBPFS-ZDUSSCGKSA-N Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)cc1C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UVZATRVVZFFEON-LBPRGKRZSA-N Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SGBPIVKKAPHVPG-VIFPVBQESA-N C[C@H]1COc2c(CNc3ccc(F)c(Cl)c3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BYLFCSOGUNHDKA-JTQLQIEISA-N C[C@H]1COc2c(CNc3ccc(F)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DYPCFEYSXIFSNH-JTQLQIEISA-N C[C@H]1COc2c(CNc3cccc(Cl)c3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LYLPQKKKTUJYHJ-JTQLQIEISA-N C[C@H]1COc2c(CNc3ccc(Cl)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OHOKOMFPGKXSSQ-NSHDSACASA-N C[C@H]1COc2c(CNc3ccccc3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DYQANALNUGPYKL-JTQLQIEISA-N C[C@H]1COc2c(CN3CCCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.5 7.0 [] [] ['Alkaloids'] gram-negative +WFDZWMZRAOFJDE-QMMMGPOBSA-N C[C@H]1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +YPHYLBWHRVYABL-UHFFFAOYSA-N CCN(Cc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F)c1ccccc1 chembl_34 6.0 6.0 [] [] [] gram-positive +BJXQLNLRTCTWDB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(Cn3ccnc3)c(F)cc2c1=O chembl_34 5.5 7.0 [] [] ['Alkaloids'] gram-negative +QWNAHZLTJMIBTG-UHFFFAOYSA-N Cc1cc(C)nc(NCc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BFNPXPVTEXLRQV-UHFFFAOYSA-N Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1C chembl_34 6.0 6.0 [] [] [] gram-positive +BJUXPYHJFXZOMO-UHFFFAOYSA-N Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +TXKITCMQEVQXCP-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(CNc3ccc(F)c(Cl)c3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MDQLQUBEMZUHOM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(CNc3ccc(F)cc3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HOCTVQWLTFHVKV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(CNc3cccc(Cl)c3)c(F)cc2c1=O chembl_34 6.5 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GLTCEFDHJSTBAZ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(CNc3ccc(Cl)cc3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BQYBJORGELLJNJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(CNc3ccccc3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DLAYBZRXRHESTI-UHFFFAOYSA-N CN1CCN(Cc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +USDHAVAGHQCHGJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(CN3CCNCC3)c(F)cc2c1=O chembl_34 5.0 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +QKSCBRHANPRVRG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(CNC3CC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +IKUAVNVIDNUBCV-UHFFFAOYSA-N Cl.NCc1c(F)cc2c(=O)c(C(=O)O)cn(N)c2c1F chembl_34 5.0 6.0 [] [] [] gram-negative +XAGMUUZPGZWTRP-ZETCQYMHSA-N C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, coadd_03_01-02-2020, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +FNLWQODIRKDSFZ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(CNC3CCCCC3)c(F)cc2c1=O chembl_34 5.5 7.0 [] [] ['Alkaloids'] gram-negative +NKYVVLOBLJSRLH-UHFFFAOYSA-N CC1COc2c(CN3CCCCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DYQANALNUGPYKL-UHFFFAOYSA-N CC1COc2c(CN3CCCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BLADYSGRWHULOH-NSHDSACASA-N C[C@H]1COc2c(CN3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NKYVVLOBLJSRLH-NSHDSACASA-N C[C@H]1COc2c(CN3CCCCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XPUMCIMPAJWUSV-VIFPVBQESA-N CC(C)NCc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HNSGFLGBLJZWTE-VIFPVBQESA-N CCCNCc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FQNFMMAULKANBI-QMMMGPOBSA-N CCNCc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OC[C@@H]3C chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +PIZKNBFXVMTBBX-UHFFFAOYSA-N CCNCc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SXMLPAFLFANFBY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(CNC)c(F)c21 chembl_34 6.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FRTHHJRTWICKRI-UHFFFAOYSA-N CCCCNCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +NNVXOWXPAWKTTO-UHFFFAOYSA-N CC(C)CNCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +ZNGTXBGBJDCSEJ-UHFFFAOYSA-N CCCNCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +HGEAQZDJCANJRT-UHFFFAOYSA-N CCNCc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KICVFPUJNZAKBO-JTQLQIEISA-N C[C@H]1COc2c(CN3CCNCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +XWKPHFHABBHZOA-VNHYZAJKSA-N CC1(C)S[C@@H]2[C@H](n3cc(Cc4ccccc4)nn3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 5.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MJNTYQICFXMEAP-MBNYWOFBSA-N CC1(C)S[C@@H]2[C@H](n3cc(-c4ccccc4)nn3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 5.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KPYUBTVLZINDMJ-JFGNBEQYSA-N CC1(C)S[C@@H]2[C@H](n3cc(-c4cccs4)nn3)C(=O)N2[C@H]1C(=O)O chembl_34, spark 5.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GOSGUQRGYGMKJH-XDLQGRPCSA-N C[C@H]1O[C@@H](O[C@@H]2[C@@H](OCCO)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1N chembl_34, spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +PYYNMQRFJJITNR-XDLQGRPCSA-N C[C@H]1O[C@@H](O[C@@H]2[C@@H](OCCN)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1N chembl_34, spark 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +GMUYKYYFDSEHMR-VPODXWOXSA-N C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1N chembl_34, spark 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +QUBVQQLFSSEANC-XZXNRAMPSA-N C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1N chembl_34, spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +XEQLFNPSYWZPOW-SVRMBHBBSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O chembl_34, spark 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +CZVBGSXHPLFXED-RIKQXNFYSA-N CCCO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](N)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN chembl_34, spark 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +AKINMNDPQRFSNL-UHFFFAOYSA-N Cc1cc(O)c2c(c1F)C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +FRASJONUBLZVQX-UHFFFAOYSA-N O=C1C=CC(=O)c2ccccc21 chembl_34 4.5 4.0 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +LZAXNDGRDVWTFX-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)C=C(c1c(C)cc(O)c3c1C(=O)C=CC3=O)C2=O chembl_34 5.0 ['Bisnaphthalenes', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +WRFTYMHHWSAKSK-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)C=CC3=O)=CC2=O chembl_34 5.0 ['Bisnaphthalenes', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +MJVAVZPDRWSRRC-UHFFFAOYSA-N CC1=CC(=O)c2ccccc2C1=O chembl_34 6.0 6.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +KVXSFHXUTPSVOY-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)C(O)=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +VVDHBGZMNUGQGR-UHFFFAOYSA-N CCOc1c(C)cc(Cl)c2c1C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +LODPHABIJQOPCR-UHFFFAOYSA-N CCOc1cc(C)cc2c1C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +HETCGHXUBHKRSZ-UHFFFAOYSA-N COc1c(C)cc(Cl)c2c1C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +CRXUROREGJAECD-UHFFFAOYSA-N COc1cc(C)cc2c1C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +SYESQLWAROQYJU-UHFFFAOYSA-N CC(=O)Oc1c(C)cc(Cl)c2c1C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +VVSLJEVVISWLNW-UHFFFAOYSA-N CC(=O)Oc1cc(C)c(Cl)c2c1C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +ZSQWAAHEKUTDPH-UHFFFAOYSA-N CC(=O)Oc1cc(C)cc2c1C(=O)C=CC2=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +RFJJOAVQUJBQRV-UHFFFAOYSA-N Cc1ccc2c(c1O)C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +OZUSCVSONBBWOR-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)C=CC2=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +OHWBXTRBALBLEK-UHFFFAOYSA-N Cc1cc(Cl)c2c(c1O)C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +DXCAFICHJXQIKQ-UHFFFAOYSA-N Cc1cc(O)c2c(c1Br)C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +TZGHDXVKTCRJMA-UHFFFAOYSA-N Cc1cc(O)c2c(c1Cl)C(=O)C=CC2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +LAYDDMGCESDLDU-UHFFFAOYSA-N O=C(NCc1nc2ccccc2[nH]1)Nc1nc2ccccc2s1 chembl_34, spark 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ISAYNGLSLJAWMI-UHFFFAOYSA-N O=C(NCc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1)Nc1ncc(Sc2ccccn2)s1 chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BRTBLQKMUVXCPU-UHFFFAOYSA-N COc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1 chembl_34, spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BZPZQNPVPBQURJ-UHFFFAOYSA-N O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccc(C(=O)O)cc2)s1 chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZTNDIUYXUCXBDY-UHFFFAOYSA-N NC(=O)c1ccc(Sc2cnc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)s2)cc1 chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JLECXGJGBGFQLF-UHFFFAOYSA-N O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccccc2)s1 chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YRZJPNJCSYHHQX-UHFFFAOYSA-N O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(-c2ccccc2)s1 chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KLRFOLXMDIPPKI-UHFFFAOYSA-N CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)sc2c1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-positive +MCIMIXODSSBKDL-UHFFFAOYSA-N CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1 chembl_34, spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YYLNAQZDSMUFDW-UHFFFAOYSA-N N#Cc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1 chembl_34, spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JPWWZYLEZHPUGI-UHFFFAOYSA-N Cc1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1 chembl_34, spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MYJVRVGYANWHPB-DQNUIZSNSA-N CN(C)c1cc(NC(=O)CNN)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SZWWEAMXMUVGBA-DQNUIZSNSA-N CN(C)c1cc(NC(=O)CN)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LRNDAPDRSWLZSE-IRDJJEOVSA-N CN(C)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MJMZGSGVHXYRAX-UKTHLTGXSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5ccccc5n4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YCBLLSMEKTYMNF-OUKQBFOZSA-N CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCCN(C)C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AZVFVUVQFZIMDY-VOTSOKGWSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccncc4)cc3)cn2C)cn1C chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +UQMIFNRIQKXUER-BQYQJAHWSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)cn1C chembl_34 4.0 gram-positive +RFQUKRQDFNZKAP-UHFFFAOYSA-N CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4ccc5ccccc5n4)cn3C)cn2C)nc1C(=O)NCCCN(C)C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MTWHIODZEPTZQY-UHFFFAOYSA-N COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCc5ccccn5)n(C)c4)n(C)c3)n(C)c2)c1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +MVIOHEIFMQNQCK-UHFFFAOYSA-N CC(=N)Nc1cc(C(=O)N(C)c2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)n(C)c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XGESMADIWCFULR-UHFFFAOYSA-N CC(=N)Nc1cc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(C(C)C)s3)n(C)c2)n(C)c1 chembl_34 4.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +HUXFPSOSVRCCLN-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4ccccc4)cn3C)cn2C)cn1C chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RHIUCGUGEHAWQK-UHFFFAOYSA-N COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(C(=O)NCCCN(C)C)n4C)n(C(C)C)c3)n(C)c2)c1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +KWHLSWSWXBDGDZ-UHFFFAOYSA-N CC(C)n1cc(NC(=O)c2cc(NC(=N)c3ccccc3)cn2C)cc1C(=O)Nc1ccc(C(=O)NCCCN(C)C)n1C chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +LMMXSJRDAHTABJ-UHFFFAOYSA-N CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)nc1C(=O)NCCCN(C)C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VUDRNVXTLPXTCK-UHFFFAOYSA-N CC(C)c1sc(NC=O)nc1C(=O)Nc1cc(C(=O)Nc2cc(NCCCN(C)C)n(C)c2)n(C)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JANMPWSGJSCBOK-UHFFFAOYSA-N CC(C)CCn1cc(NC(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +GURMZBIUGPKZTD-UHFFFAOYSA-N CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCCN(C)C chembl_34 4.0 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +DIRLEJDRFMPNGR-UHFFFAOYSA-N CC(C)n1cc(NC(=O)c2cc(NC(=O)c3ccc(Cl)c(Cl)n3)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1 chembl_34 4.5 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +VDYCDKRATGWFDA-UHFFFAOYSA-N CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C(=O)NCCCN(C)C chembl_34 5.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +AAZFXWCXOWZWBC-ONEGZZNKSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccncc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +XXNVXSZDRLNMNH-FMIVXFBMSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4nc5ccccc5o4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +QJVUKECZLKZHQJ-AATRIKPKSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccnc4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QZUUFHBTEANRDC-FMIVXFBMSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4nc5ccccc5s4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PYGSPYDYTVEQQH-XBXARRHUSA-N CSc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZQHSYDVYWMBVNR-XBXARRHUSA-N COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cn2)cc1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +QIFCRXBKHBAQNC-MDZDMXLPSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3csc(/C=C/c4ccc5ccccc5n4)n3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SGHWSIRJRUGKLY-CSKARUKUSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc5ccccc5n4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IQNCKPBIQWXAEZ-BQYQJAHWSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] [] [] gram-positive +UJFRSMFDZLWFNS-BUHFOSPRSA-N COc1cccc(/C=C/c2cccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)c2)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +MGDOJBMLIPRZAE-ZHACJKMWSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NDBODIYIRMJUHI-ZHACJKMWSA-N COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)cc2)c1 chembl_34 5.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +PSCCYNDJGZDYOT-DHZHZOJOSA-N Cn1cccc1/C=C/c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN4CCOCC4)n(C)c3)n(C)c2)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +OEKXCVYZBVOWBR-BQYQJAHWSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34, coadd_03_01-02-2020 6.5 4.5 [] [] ['Alkaloids'] gram-positive +HIAQEQTVGOIVIG-BQYQJAHWSA-N COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XZRCLPUHBOQVPS-UHFFFAOYSA-N COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)n(C)c2)c1 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +QZOXOUMWCJMWLF-UHFFFAOYSA-N CC(=N)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C(C)C)c2)n(C)c1 chembl_34 4.5 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +MYXSCEYQVCMZBL-UHFFFAOYSA-N CC(=N)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)n(C)c1 chembl_34 4.5 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +ZLIACUQIZBOSRB-UHFFFAOYSA-N COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)n(C)c2)c1 chembl_34 5.0 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +MPUVPTDKRTVYID-UHFFFAOYSA-N COc1cccc(C(=N)Nc2cc(C(=O)NC3=CN(C)C(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(C(C)C)s4)C3)n(C)c2)c1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +AFVPSNNNECJSSA-UHFFFAOYSA-N CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4ccccc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +KGTUWVKTMPZTRS-UHFFFAOYSA-N COc1cccc(C(=O)Nc2nc(C(=O)Nc3cc(C(=O)Nc4cc(NCCC(=N)N)n(C)c4)n(C)c3)c(C(C)C)s2)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +YAYHVVLSMKPMBD-UHFFFAOYSA-N CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc5c(c4)OCO5)cn3C)cn2C)nc1C(=O)NCCCN(C)C chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +HDICPSDHSOCBGG-UHFFFAOYSA-N CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccc(Cl)c4)cn3C)cn2C)nc1C(=O)NCCCN(C)C chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JXHUJMKUQFCDAD-UHFFFAOYSA-N COc1cccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(C(C)C)s4)n(C)c3)n(C)c2)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +ITIAQSDIYVYEAB-UHFFFAOYSA-N CC(C)CCn1cc(NC(=O)c2cc(NC(=O)c3cccc(Cl)c3)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +ZWVBRNYUEKQAKE-UHFFFAOYSA-N CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +LAANJSAVYUGKNO-RUDMXATFSA-N COc1ccc(/C=C/c2ccc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCN6CCOCC6)n(C)c5)n(C)c4)ccc3n2)cc1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TXGJNWRPJWQQOJ-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4ccc5ccccc5n4)cn3C)cn2C)cn1C chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +PBJTYZVHUYAACO-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(Cl)c(Cl)n4)cn3C)cn2C)cn1C chembl_34 4.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +WTXKSBDIXUGLBG-MDZDMXLPSA-N CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCN1CCOCC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CETROJJTRVENSK-ACCUITESSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc5ccccc5n4)cn3C)cn2C)cn1C chembl_34 5.0 [] [] ['Alkaloids'] fungi +SPMJVSQKSOVMRN-VAWYXSNFSA-N COc1cccc(/C=C/c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)n(C)c2)c1 chembl_34 4.0 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +JGJDRWTVFTVVEQ-OUKQBFOZSA-N COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)cc2)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +PXEQCJQDUHZWBP-UHFFFAOYSA-N COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(C(C)C)s4)n(C)c3)n(C)c2)c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PEGUGHQKENRNNI-RUDMXATFSA-N CSc1ccc(/C=C/c2ccc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCN6CCOCC6)n(C)c5)n(C)c4)ccc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZFEGNATUXMHHOE-CMDGGOBGSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4cnc5ccccc5c4)cn3C)cn2C)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QCEWKSLIQDUEKL-FOCLMDBBSA-N COc1cccc(/C=C/c2cccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)c2)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +MYNXYHHAOVTIJV-UHFFFAOYSA-N CC(=N)Nc1cc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCN4CCOCC4)c(C(C)C)s3)n(C)c2)n(C)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +WPZYDAQXWNFJIV-UHFFFAOYSA-N CC(C)CCc1sc(NC(=O)c2cc3ccccc3cn2)nc1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OZAZJRGTYBNVMJ-UHFFFAOYSA-N O=C(Cc1cccs1)Nc1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CCAAUOBZSXERFT-UHFFFAOYSA-N O=C(Cc1cccs1)Nc1ccc(Cl)cc1F chembl_34 4.0 [] [] [] acid-fast +BOASBEGFXYCEPO-UHFFFAOYSA-N O=C(Cc1cccs1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 acid-fast +CXNUOYHNEAWBGS-UHFFFAOYSA-N O=C(Cc1cccs1)Nc1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RTBRTESXHJAFTI-UHFFFAOYSA-N O=C(Cc1cccs1)Nc1ccc(F)cc1 chembl_34 4.0 [] [] [] acid-fast +VLZJPOQVUSSPIV-UHFFFAOYSA-N Cc1ccc(NC(=O)Cc2cccs2)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] acid-fast +ZDEHGLDCSPBSES-UHFFFAOYSA-N COc1cccc(NC(=O)Cc2cccs2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RTZYPCPHOITSSY-UHFFFAOYSA-N O=C(Cc1cccs1)Nc1cccc(Cl)c1 chembl_34 4.0 [] [] [] acid-fast +AOLHVEOEGDVOKY-UHFFFAOYSA-N Cc1ccccc1NC(=O)Cc1cccs1 chembl_34 4.0 [] [] [] acid-fast +BHGNFONCMPNQPZ-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)cc2)C(=O)O1 chembl_34 6.0 gram-positive +IYRBQJUOZJVYJC-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 gram-positive +IWEZSIGBBHLHDR-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(C=O)s4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WWJKMOVGLSCXOJ-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(C#N)s4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +JMUYLWKUOFMODF-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +FRTWEPAXMSVMIK-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 gram-positive +GWHAMRQILZCLOL-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +YULYRDMQEMPRSX-JRZJBTRGSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(C)c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +ZKQFJQMRWKFYHS-JRZJBTRGSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(C)c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +DVKCMVHWAKOYLN-GFCCVEGCSA-N NC(=O)[C@H]1CN(c2cc(F)c(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RYZIGHGVLLKQPY-CYBMUJFWSA-N NC(=O)[C@H]1CN(c2ccc(C3CCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] [] gram-positive +WXYYFVRFZOIINO-GFCCVEGCSA-N NC(=O)[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BHMSJQPFCDTTCI-BIIPMVSMSA-N NC(=O)[C@H]1CN(c2ccc([C@H]3CC[S@+]([O-])CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +ODBRNZZJSYPIDI-VJXVFPJBSA-N O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 chembl_34 5.0 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IQPNAANSBPBGFQ-UHFFFAOYSA-N O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 chembl_34, spark 4.5 4.5 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RIGYMJVFEJNCKD-UHFFFAOYSA-N COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC chembl_34 4.5 4.0 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RFCSGMIUBXUYSE-VQIZJOCYSA-N C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)c3ccc(O)cc3)[C@@H]21 chembl_34 4.0 5.0 5.0 ['Iridoids monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +GLACGTLACKLUJX-IDFFTYOGSA-N O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12)c1ccc(O)cc1 chembl_34 4.0 5.0 ['Iridoids monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +YJPDUFUDVOEGKU-SXFAUFNYSA-N COC(=O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PEYIMIKUXHGUNP-AMUSUTPXSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCc2cc(-c3ccccn3)no2)[C@@H]1C)C4=O chembl_34 8.0 5.5 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KJHBLEBFMFSYGA-DYMPXNLLSA-N COc1ccccc1-c1cc(CNC(=O)O[C@H]2[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC3=C(N4CCOCC4)C(=O)c4c(c(O)c(C)c5c4C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H]2C)O5)C3=O)on1 chembl_34 7.0 6.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HNFOSHOSOIHODZ-XJLUUXKJSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)N2CCC(NCc3ccccc3)CC2)[C@@H]1C)C4=O chembl_34 8.0 6.0 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +LFQUJLAKWRZONC-VPFDJVCCSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCc2ccc(C(F)(F)F)cc2)[C@@H]1C)C4=O chembl_34 8.0 6.0 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BHPNLBOWSRGEBN-BBOCJCDHSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCc2cccc(Cl)c2)[C@@H]1C)C4=O chembl_34 8.0 6.5 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QISMNUPMVHNVGD-OKOAUKLKSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCc2ccc(N(C)C)cc2)[C@@H]1C)C4=O chembl_34 7.0 5.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OUBWRCCFIGIRAL-XCNIELQUSA-N COc1ccc(CNC(=O)O[C@H]2[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC3=C(N4CCOCC4)C(=O)c4c(c(O)c(C)c5c4C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H]2C)O5)C3=O)cc1 chembl_34 6.5 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GRIJGFPBAHAXFC-HUMICVAPSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)N2CCOCC2)[C@@H]1C)C4=O chembl_34 8.0 5.5 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WUFSARCSKUPNGW-AYBDXMTPSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCN(C)C)[C@@H]1C)C4=O chembl_34 8.0 6.0 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +NVECDTMMTYAAQI-XHVPATRLSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCO)[C@@H]1C)C4=O chembl_34 6.5 5.0 5.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UMRMUMMVMCOHFF-XEDIZBSOSA-N C=CCNC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC2=C(N3CCOCC3)C(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H]1C)O4)C2=O chembl_34 8.0 5.0 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GAPICDFXKYNQHC-IEBLIFCFSA-N CNC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC2=C(N3CCOCC3)C(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H]1C)O4)C2=O chembl_34 6.5 5.0 5.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +NPAHYGKSENJFFL-YNJXMZRRSA-N C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZXFOXBJFLIIEEM-QMMMGPOBSA-N CCn1c(=O)n(N)c(=O)c2cc(F)c(N3CC[C@H](N)C3)cc21 chembl_34, spark 4.5 [] [] ['Alkaloids'] gram-negative +WDBQSNSPKVQGLY-UHFFFAOYSA-N CC(=O)Nn1c(=O)c2cc(F)c(N3CCC(N)C3)c(Cl)c2n(C2CC2)c1=O chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +GQBMGQLGBYZOLI-QMMMGPOBSA-N CN[C@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C1 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +CLHOSUNPNBEXTK-VHSXEESVSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)c(C(F)F)c2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CZCYAKDNGWYMBC-NWDGAFQWSA-N Cc1c(F)c(N2CC[C@@H]([C@H](C)N)C2)c(C)c2c1c(=O)n(N)c(=O)n2C1CC1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +YGNPKMIIZKPZKU-UHFFFAOYSA-N NCC1CCN(c2c(Cl)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C1 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +KHTSEDLVGMSKAJ-UHFFFAOYSA-N NCC1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C1 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PFSZPRDGUQBIJS-UHFFFAOYSA-N Nc1c(F)c(N2CCC(N)C2)c(F)c2c1c(=O)n(N)c(=O)n2C1CC1 chembl_34, spark 4.0 5.5 [] [] ['Alkaloids'] gram-negative +YWSUCUHCADKMQR-UHFFFAOYSA-N NC1CCN(c2c(F)c(F)c3c(=O)n(N)c(=O)n(C4CC4)c3c2F)C1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +PGODRVUBUHBFPK-UHFFFAOYSA-N NC1CCN(c2cc(F)c3c(=O)n(N)c(=O)n(C4CC4)c3c2F)C1 chembl_34, spark 4.5 [] [] ['Alkaloids'] gram-negative +CJRKVMLQVFDFFX-ZETCQYMHSA-N N[C@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C(F)(F)F)C1 chembl_34, spark 4.0 6.0 [] [] ['Alkaloids'] gram-negative +MBXPBQAHLCCZOV-UHFFFAOYSA-N CCOc1c(N2CCC(N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +JFMXVEXEGIJVCH-UHFFFAOYSA-N COc1c(N2CCC(N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +APNFNASNMSAHKF-UHFFFAOYSA-N Cc1c(N2CCC(N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34, spark 5.75 6.5 [] [] ['Alkaloids'] gram-negative +SAGWHKWNGCZVLC-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2F)C1 chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +IZSIJRQLAKGNBV-ZETCQYMHSA-N N[C@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2Cl)C1 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +IZZKSJDOPSJLBB-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CCC4)c3c2Cl)C1 chembl_34, spark 5.5 [] [] ['Alkaloids'] gram-negative +RFIZFCOQVQJHIT-QMMMGPOBSA-N N[C@H]1CCN(c2cc3c(cc2F)c(=O)n(N)c(=O)n3C2CC2)C1 chembl_34, spark 4.75 5.75 [] [] ['Alkaloids'] gram-negative +KPNLVIRHPYBGCQ-VIFPVBQESA-N CN[C@H]1CCN(c2c(F)cc3c(=O)n(NC)c(=O)n(C4CC4)c3c2Cl)C1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +DKUKECQUYDPAOG-UHFFFAOYSA-N NC1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(-c4ccc(F)cc4F)c3c2Cl)C1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +JGMCOFNSOJHXJO-JTQLQIEISA-N N[C@H]1CCN(c2cc3c(cc2F)c(=O)n(N)c(=O)n3CC2CC2)C1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +ZLJOXZIKTBTQTM-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2Cc1ccccc1Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DHEMSAJQXAEELZ-UHFFFAOYSA-N N#CCSc1ncnc2c1cnn2CC#N chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FSTILCWCOUGNBR-UHFFFAOYSA-N N#CCn1ncc2c(SCc3ccc(Cl)cc3)ncnc21 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +XWSSJJLSHJVYQB-UHFFFAOYSA-N C=CCSc1ncnc2[nH]ncc12 chembl_34 4.0 [] [] [] acid-fast +FGWLSABIEOZVJQ-UHFFFAOYSA-N c1cc(CSc2ncnc3[nH]ncc23)ccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KMNNLRFGVWTFGA-UHFFFAOYSA-N C=CCn1ncc2c(SCc3cccnc3)ncnc21 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YJQNUFCTHNSBRA-UHFFFAOYSA-N c1cncc(CSc2ncnc3[nH]ncc23)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QXDBMSFRQIWVCS-UHFFFAOYSA-N Clc1ccccc1CSc1ncnc2c1cnn2Cc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FFOVLVKMIYYZHB-UHFFFAOYSA-N Clc1ccccc1CSc1ncnc2[nH]ncc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CTJAIRLHANTREQ-UHFFFAOYSA-N C=CCn1ncc2c(SCCO)ncnc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YXZCEZINPRMBRE-UHFFFAOYSA-N OCCSc1ncnc2[nH]ncc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PLJUJFZVDQOUJK-UHFFFAOYSA-N Clc1ccc(CSc2ncnc3[nH]ncc23)cc1 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +RUPQSRDXZYUBLR-UHFFFAOYSA-N c1ccc(CSc2ncnc3[nH]ncc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UIVZPUHBUNDYPK-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2CCO chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +IUTDHXJURWOHPW-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2CC=C chembl_34 4.0 [] [] [] acid-fast +VZIWCCDLQQHMBK-UHFFFAOYSA-N C=CCn1ncc2c(SCc3ccncc3)ncnc21 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JEZOXVBOIDIVPU-UHFFFAOYSA-N C=CCCSc1ncnc2[nH]ncc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GCYGPRCDGPUAKY-UHFFFAOYSA-N C=CCn1ncc2c(SCC3CC3)ncnc21 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +IYHFTYDPRGSSII-UHFFFAOYSA-N c1nc(SCC2CC2)c2cn[nH]c2n1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +DMJNONNIEFCAML-UHFFFAOYSA-N CCCSc1ncnc2[nH]ncc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VTEJVJSZESCEMN-UHFFFAOYSA-N OCCn1ncc2c(SCc3ccccc3)ncnc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YHMDRVVJGKKYQO-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2CCC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BFZJIJHLVIDJBA-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2Cc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KOSXPKCLTAAEGB-UHFFFAOYSA-N c1ccc(Cn2ncc3c(SCc4ccncc4)ncnc32)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YFEJBJOFUWTZLA-UHFFFAOYSA-N c1ccc(Cn2ncc3c(SCc4cccnc4)ncnc32)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PWBMCDAGSWZWIS-UHFFFAOYSA-N N#CCSc1ncnc2c1cnn2Cc1ccccc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +OEXOUDSNOMQVER-UHFFFAOYSA-N C=CCn1ncc2c(SCC#N)ncnc21 chembl_34 4.0 acid-fast +QYZHZPCRLRRRGU-UHFFFAOYSA-N C=CCCSc1ncnc2c1cnn2CC=C chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LPIYPNKNNGEYBZ-UHFFFAOYSA-N C=CCn1ncc2c(SCc3ccccc3Cl)ncnc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LPXCNAQKWUKNBK-UHFFFAOYSA-N Clc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SGYCMUROCGOINS-UHFFFAOYSA-N N#CCn1ncc2c(SCc3ccccc3)ncnc21 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +YSDCJDBZZMLXKN-UHFFFAOYSA-N CCCn1ncc2c(SCc3ccccc3)ncnc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HEFJXESEQWKVPW-UHFFFAOYSA-N C=CCn1ncc2c(SCc3ccccc3)ncnc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XYLVDXFRQRHEHT-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2CC1CC1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +RQJMTTXRJRCBAZ-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2Cc1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DOTRXCNRKKHNBP-UHFFFAOYSA-N C#CCn1ncc2c(SCc3ccccc3)ncnc21 chembl_34 4.5 [] [] [] acid-fast +RQBOGNGKWNWDJA-UHFFFAOYSA-N C#CCn1ncc2c(SCC=C)ncnc21 chembl_34 4.0 [] [] [] acid-fast +XMNMMOANXXQMDU-UHFFFAOYSA-N C=CCCSc1ncnc2c1cnn2Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UNUOJXLOKRCPHE-UHFFFAOYSA-N c1ccc(Cn2ncc3c(SCC4CC4)ncnc32)cc1 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +OVXHITQAYLSZDO-UHFFFAOYSA-N CCCSc1ncnc2c1cnn2Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PNHGRIFEKVRUKB-UHFFFAOYSA-N c1ccc(CSc2ncnc3c2cnn3Cc2ccncc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MYIHYOXGSXUDAE-UHFFFAOYSA-N C=CCCn1ncc2c(SCc3ccccc3)ncnc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WSMLMPRQKOYTPV-UHFFFAOYSA-N Clc1ccccc1Cn1ncc2c(SCc3ccccc3)ncnc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FCXDDVDGQYOQDK-UHFFFAOYSA-N Clc1ccc(Cn2ncc3c(SCc4ccccc4)ncnc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SVEGGFBAMCRNEL-UHFFFAOYSA-N c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KNOFGYHXOOVAJQ-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2CC#N chembl_34 5.0 [] [] [] acid-fast +DQMVFPPDNNMTDI-UHFFFAOYSA-N C#CCSc1ncnc2c1cnn2CC#C chembl_34 4.0 [] [] [] acid-fast +OWWPTHJNJZMRKT-UHFFFAOYSA-N C#CCSc1ncnc2c1cnn2Cc1ccccc1 chembl_34 4.0 [] [] [] acid-fast +OPYUOHWSVDPRIV-UHFFFAOYSA-N C#CCSc1ncnc2c1cnn2CC=C chembl_34 4.0 [] [] [] acid-fast +VOEBJLIEYRZBEZ-UHFFFAOYSA-N N#CCSc1ncnc2[nH]ncc12 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +HHXLOZYANSNFPM-UHFFFAOYSA-N C=CCCSc1ncnc2c1cnn2CC#N chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +GPIIIZSRSIIIBN-UHFFFAOYSA-N OCCSc1ncnc2c1cnn2Cc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QEXMSHWLLDGZLA-UHFFFAOYSA-N C=CCn1ncc2c(SCCC)ncnc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ACYGNBNLROJPSJ-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2Cc1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PWGJMNRCTBSJEY-UHFFFAOYSA-N C=CCSc1ncnc2c1cnn2Cc1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WLRYMONRQKYLEA-UHFFFAOYSA-N C=CCCn1ncc2c(SCC=C)ncnc21 chembl_34 4.0 [] [] [] acid-fast +UYRYWIHQYYKMCU-UHFFFAOYSA-N c1ccc(CSc2ncnc3c2cnn3CC2CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DDJYJNSEQQZHLS-UHFFFAOYSA-N c1ccc(CSc2ncnc3c2cnn3Cc2cccnc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RPXHOHXVNQVHRE-UHFFFAOYSA-N C=CCn1ncc2c(SCc3ccc(Cl)cc3)ncnc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PVQISZHYVPDTCN-UHFFFAOYSA-N N#CCSc1ncnc2c1cnn2Cc1cccnc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +SKKIWMLDAPLQCK-UHFFFAOYSA-N N#CCSc1ncnc2c1cnn2Cc1ccc(Cl)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +OCTQCKHSRDIUEB-UHFFFAOYSA-N C=CCCSc1ncnc2c1cnn2Cc1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZSHTTWASXPRECK-UHFFFAOYSA-N C=CCCSc1ncnc2c1cnn2Cc1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WQXRSDNMKOWLSB-UHFFFAOYSA-N Clc1ccc(CSc2ncnc3c2cnn3Cc2cccnc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VYNCYXAQHNQTHH-UHFFFAOYSA-N Clc1ccc(CSc2ncnc3c2cnn3Cc2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NJZPENOLROTWKU-FMQUCBEESA-N O=C(/N=N/C(=O)Nc1ccc(F)cc1)NCc1ccncc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LJCNGRZPFCIZRA-FMQUCBEESA-N O=C(/N=N/C(=O)Nc1cccc(Cl)c1)NCc1ccncc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SFKNPWDDOXSRFI-FMQUCBEESA-N O=C(/N=N/C(=O)Nc1cccc(Cl)c1)NCc1cccnc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RQKFUINMMCEURE-VHEBQXMUSA-N O=C(/N=N/C(=O)Nc1ccccc1)NCc1ccncc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DOMVZRWXDGTWMB-VHEBQXMUSA-N O=C(/N=N/C(=O)Nc1ccccc1)NCc1cccnc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AZSZMMCZHMVODY-VHEBQXMUSA-N O=C(/N=N/C(=O)Nc1ccccc1)NCc1ccccn1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HPLGNPLTBLAVIM-VHEBQXMUSA-N O=C(/N=N/C(=O)NC1CCCCC1)NCc1ccncc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UUGOAIUXMIMDBS-FOCLMDBBSA-N O=C(/N=N/C(=O)NCc1ccncc1)NCCCl chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +IDKFTEQJVBIGIA-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2cnncc21 chembl_34 5.0 [] [] ['Polyketides'] fungi +XKRSSFYQAPUHPG-UHFFFAOYSA-N O=C1C(Sc2ccc(Br)cc2)=C(Sc2ccc(Br)cc2)C(=O)c2cnncc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PWIDBXAYFSPVJG-UHFFFAOYSA-N O=C1C(Sc2ccc(O)cc2)=C(Sc2ccc(O)cc2)C(=O)c2cnncc21 chembl_34 4.0 [] [] ['Polyketides'] fungi +DHJZCSIAJXKEAF-UHFFFAOYSA-N O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2cnncc21 chembl_34 5.0 [] [] [] fungi +SGVWRHAUHWOCFM-UHFFFAOYSA-N O=C1C(Sc2ccc(F)c(F)c2)=C(Sc2ccc(F)c(F)c2)C(=O)c2cnncc21 chembl_34 5.0 [] [] [] fungi +VUAVOZLYJYITBD-UHFFFAOYSA-N Cc1cccc(SC2=C(Sc3cccc(C)c3)C(=O)c3cnncc3C2=O)c1 chembl_34 4.5 [] ['Chromanes'] ['Polyketides'] fungi +VZQSGJKCRGYRHB-UHFFFAOYSA-N O=C1C(Sc2cccc(Cl)c2)=C(Sc2cccc(Cl)c2)C(=O)c2cnncc21 chembl_34 5.0 [] [] [] fungi +CDXGWXLANXNLRS-UHFFFAOYSA-N COc1ccc(SC2=C(Sc3ccc(OC)cc3)C(=O)c3cnncc3C2=O)cc1 chembl_34 4.5 [] [] ['Polyketides'] fungi +BOLARJISULNULY-UHFFFAOYSA-N O=C1C(Sc2ccc(F)cc2)=C(Sc2ccc(F)cc2)C(=O)c2cnncc21 chembl_34 5.0 [] [] [] fungi +IEMNDYGYJFDLPF-UHFFFAOYSA-N Cc1ccc(NC2=CC(=O)c3cnncc3C2=O)cc1C chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +BVKZNKMSHVFIHN-UHFFFAOYSA-N Cc1ccc(NC2=CC(=O)c3cnncc3C2=O)cc1 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +CDTSUGCZSWZUMR-UHFFFAOYSA-N COc1ccc(NC2=CC(=O)c3cnncc3C2=O)cc1 chembl_34 5.0 [] [] ['Polyketides'] fungi +NJUQQCWJLDZDNF-UHFFFAOYSA-N O=C1C=C(Nc2ccc(Br)cc2)C(=O)c2cnncc21 chembl_34 5.0 [] [] ['Polyketides'] fungi +OKXSIDLVLRNHIV-UHFFFAOYSA-N O=C1C=C(Nc2ccc(F)cc2)C(=O)c2cnncc21 chembl_34 5.0 [] [] [] fungi +WZYYVFAFTJDWDQ-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2cnncc21 chembl_34 4.0 [] [] [] fungi +KHXDXOLJXVPRPR-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(F)c(F)c2)C(=O)c2cnncc21 chembl_34 4.0 [] [] [] fungi +QRUHOJNIKSAESR-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)c2cnncc21 chembl_34 5.0 [] [] [] fungi +KMCAYCDPTZPFAO-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2cnncc21 chembl_34 5.0 [] [] [] fungi +BGCMAGBHQQMJGT-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)c2cnncc21 chembl_34 5.0 [] [] ['Polyketides'] fungi +GRVHNFOIWYAHKN-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2cnncc21 chembl_34 5.0 [] [] [] fungi +INIFNGPFVIPNIZ-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2cnncc21 chembl_34 4.0 [] [] [] fungi +IXASUUHIFCTEJK-UHFFFAOYSA-N Nc1cccc2cnncc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KPIVUFBRSUKPFI-UHFFFAOYSA-N Nc1ccc(N)c2cnncc12 chembl_34 4.0 [] [] [] fungi +GGCQBMUHJDHDNW-UHFFFAOYSA-N CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Oc2cc3ccccc3cc2C(=O)Oc2cc3ccccc3cc2C(=O)O)cc1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +DIIRVQPRYSBTEH-UHFFFAOYSA-N CCCC(CCC)NS(=O)(=O)c1ccc(C(=O)Nc2cc3ccccc3cc2C(=O)O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LULZDXFVFUWNDS-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2noc(-c3ccccc3)n2)c(C(=O)O)c1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AGGOOZYWHPBHAU-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2cc(SCc3ccccc3)on2)c(C(=O)O)c1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MJODPNMHUMWRRU-UHFFFAOYSA-N Cc1coc2cnc(C(=O)Nc3ccc(C#N)cc3C(=O)O)cc12 chembl_34 4.5 gram-positive +YLFKSYRDRIAVCX-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2cc3cccnc3s2)c(C(=O)O)c1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OGLSHTQCVCQVQT-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2nc3ccccc3s2)c(C(=O)O)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GZUPJOBDABHUTP-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2cc3ccccc3o2)c(C(=O)O)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OSZANTNZMQIDRV-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2noc3ccccc23)c(C(=O)O)c1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RVHDASMKEBZHBR-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2cc3ccccc3[nH]2)c(C(=O)O)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IMSHRIJMPILSQT-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2cnccn2)c(C(=O)O)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PHWULYHAFYPALU-UHFFFAOYSA-N Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(C#N)cc1C(=O)O chembl_34 5.0 gram-positive +AOPXPRIIARPOEX-UHFFFAOYSA-N CCOc1nc(SCc2ccccc2)ncc1C(=O)Nc1ccc(C#N)cc1C(=O)O chembl_34 5.0 gram-positive +RIUSGUNKRQJAIY-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2nsc(-c3ccccc3)c2Cl)c(C(=O)O)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SKNNYDKXHFKBJY-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)no2)c(C(=O)O)c1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NHOZXPFZLPLZQO-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2ncc(-c3ccccc3)o2)c(C(=O)O)c1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AFWUCHIJNYPIHV-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2ncc(-c3ccccc3)s2)c(C(=O)O)c1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UBTODVHGILTEAB-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2nc(-c3ccccc3)cs2)c(C(=O)O)c1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VKVUWSFOGJHGIP-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2coc(-c3ccccc3)n2)c(C(=O)O)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MZPFQPSZQZAMAY-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)c(C(=O)O)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JHAMQIVMKUUJEW-LCRMFQSCSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)CC3)cc21 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +NTPVARYVJAKTRW-VNQYIVHFSA-N COc1c(N2CCN(CNC(=O)C3=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]5Cc6c(N(C)C)ccc(O)c6C(=O)C5=C(O)[C@]4(O)C3=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +YYQHHSOHFAEOCX-GERBRBQTSA-N CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)NCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +NLLMQJKQOARWEN-AVTIXVTQSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@@H]6Cc7c(N(C)C)ccc(O)c7C(=O)C6=C(O)[C@]5(O)C4=O)C(C)C3)c(F)c21 chembl_34 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +JHZDVXFAQMWQBG-MUPHQAPPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@@H]6Cc7c(N(C)C)ccc(O)c7C(=O)C6=C(O)[C@]5(O)C4=O)CC3)cc21 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +NZCZGQWRMKLAHD-UNDNFZOWSA-N COc1c(N2CCN(CNC(=O)C3=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]5C(=C(O)[C@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +KKARDAXEDIBKSP-DWSCTRPLSA-N CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +MRLRXDAAJUBNKX-MDADTQOFSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)C(C)C3)c(F)c21 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +ZVMIWJLWWYJUKH-XJPLQMONSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)CC3)cc21 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +HBHVCQILAXHUHU-PKSUMZMZSA-N COc1c(N2CCN(CNC(=O)C3=C(O)[C@@H](N(C)C)[C@@H]4C[C@H]5C(=C(O)[C@]4(O)C3=O)C(=O)c3c(O)cccc3[C@@]5(C)O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +PHXVNJIZJDSSBF-FOXVTWHPSA-N CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +LMEWEHRJKKRTIA-DRCRQGKNSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5C[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)C(C)C3)c(F)c21 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +BVWZRKIGXVLBJV-MDWZMJQESA-N O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1 chembl_34 5.0 gram-positive +BCESDFXBYDHXTC-OVCLIPMQSA-N CC(=O)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 chembl_34 7.0 gram-positive +WAIRSVFGTGAYPW-OQLLNIDSSA-N C=Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 chembl_34 5.0 gram-positive +UXBJTZPWAPMZLA-OQLLNIDSSA-N CCc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 chembl_34 5.0 gram-positive +YSXRMIJZELYJKQ-GZTJUZNOSA-N CCCCc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 chembl_34 5.0 gram-positive +XGTXZAAPJAMEHZ-WOJGMQOQSA-N CCCCNc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 chembl_34 5.0 gram-positive +ORYRJSBLTVOLQM-GZTJUZNOSA-N CCCCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 chembl_34 5.0 gram-positive +JNNZUEIDSBDFJT-CXUHLZMHSA-N CC(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 chembl_34 5.0 gram-positive +PRFWNEUDVAPLPY-MHWRWJLKSA-N CCCc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1 chembl_34 5.0 gram-positive +VLOPKTAIMGWLDI-VGOFMYFVSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(Br)cc1 chembl_34 6.0 gram-positive +YZAGKFABHGFOKO-VGOFMYFVSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(I)cc1 chembl_34 5.0 gram-positive +VUSKXKTXKLVBRE-GIDUJCDVSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(Cl)c(Cl)c1 chembl_34 6.0 gram-positive +ZSQGVNSLKUHWQX-VGOFMYFVSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(Cl)cc1 chembl_34 6.0 gram-positive +WTPBSYUHOQTKEZ-UPHRSURJSA-N C1#CCOc2cccc(c2)OCC#C/C=C\1 chembl_34 5.0 gram-negative +RXVGKXHGHMEAKO-PBTAEXIGSA-N Cc1ccc(/N=C/c2ccc3cc2OCC#C/C=C\C#CCO3)cc1 chembl_34 4.0 gram-negative +FKEFKTVTWXHYPP-UPHRSURJSA-N OCc1ccc2cc1OCC#C/C=C\C#CCO2 chembl_34 5.0 4.5 gram-positive +GKMAOWKEAMWGPO-UPHRSURJSA-N O=Cc1ccc2cc1OCC#C/C=C\C#CCO2 chembl_34 5.0 4.0 gram-positive +GECZFPWBBQDBBF-UPHRSURJSA-N C1#CCOc2ccc(CNc3ccccc3)c(c2)OCC#C/C=C\1 chembl_34 5.0 5.0 gram-positive +APENECNMEPGVAN-UPHRSURJSA-N Brc1ccc(NCc2ccc3cc2OCC#C/C=C\C#CCO3)cc1 chembl_34 4.0 gram-negative +LDUAKNXNPBWKRK-UPHRSURJSA-N Clc1ccc(NCc2ccc3cc2OCC#C/C=C\C#CCO3)cc1 chembl_34 3.5 gram-negative +OKJKQAKLTNFFSU-IHWYPQMZSA-N Cc1ccc(NCc2ccc3cc2OCC#C/C=C\C#CCO3)cc1 chembl_34 5.0 4.0 gram-positive +XGHABIUXXJQSHN-XBOPCEOXSA-N Brc1ccc(/N=C/c2ccc3cc2OCC#C/C=C\C#CCO3)cc1 chembl_34 4.0 gram-negative +GNCMJOJNQVMLBJ-FPEGZYBGSA-N C1#CCOc2ccc(/C=N/c3ccccc3)c(c2)OCC#C/C=C\1 chembl_34 4.0 4.0 gram-positive +RQULPKODHUBTJA-SFHVURJKSA-N O[C@@](Cn1cncn1)(Cn1ncc2ccccc21)c1ccc(F)cc1F chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NKDBYEUZQVNNGE-LJQANCHMSA-N O=C1CCCc2c1ccn2C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +NDWBXILDSLQAGJ-XMMPIXPASA-N CCOC(=O)CCc1cn(C[C@@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)c2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PGLFWZUGXOPVLS-HSZRJFAPSA-N CCOC(=O)Cc1cn(C[C@@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)c2ccccc12 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RYAVSNKINASQGU-HXUWFJFHSA-N O=Cc1cn(C[C@@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)c2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] fungi +KBKQXJNMDUBSLS-LJQANCHMSA-N O[C@](CNc1ccc2[nH]ccc2c1)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 8.0 [] [] ['Alkaloids'] fungi +GGHZSFOIKCPRPS-LJQANCHMSA-N O[C@](CN1CCc2ccccc21)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] fungi +RNDNUZYWUIOJHT-GOSISDBHSA-N O[C@@](Cn1cncn1)(Cn1ccc2cccnc21)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +HRTVXCGNJKVFFZ-GOSISDBHSA-N O[C@@](Cn1cncn1)(Cn1ccc2cccnc21)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +VXWBGSDSHHZSFQ-GOSISDBHSA-N O[C@@](Cn1cncn1)(Cn1cnc2ccccc21)c1ccc(Cl)cc1Cl chembl_34 8.0 [] ['Histidine alkaloids'] ['Alkaloids'] fungi +WHGGKHLCJNIFCM-GOSISDBHSA-N O[C@@](Cn1cncn1)(Cn1cnc2ccccc21)c1ccc(F)cc1F chembl_34 7.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +COFBEZYLMSPODA-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1nc2ccccc2n1)c1ccc(Cl)cc1Cl chembl_34 8.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JNGOHDZGIOQQIB-KRWDZBQOSA-N O[C@@](Cn1cncn1)(Cn1nnc2ccccc21)c1ccc(Cl)cc1Cl chembl_34 8.0 [] [] ['Alkaloids'] fungi +RVMTWEIXMQQHTC-KRWDZBQOSA-N O[C@@](Cn1cncn1)(Cn1nnc2ccccc21)c1ccc(F)cc1F chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WULPJSXHULPNTQ-SFHVURJKSA-N O[C@@](Cn1cncn1)(Cn1ncc2ccccc21)c1ccc(Cl)cc1Cl chembl_34 9.0 [] [] ['Alkaloids'] fungi +XLAMKVCDHGOEET-VQCYPWCPSA-N C=C/C(C)=C/[C@@]1(C)SC(O)=CC1=O chembl_34 4.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +AHNUNVXFZBAZNG-WHHDSKRTSA-N NCCC[C@H](NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 3.5 3.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NYYHKBHRBYJUMP-JQRAXTJSSA-N NCCC[C@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IMARWAOLWZOYTD-ZYADHFCISA-N NCCC[C@H](NC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 6.0 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-positive +NMSWWDFWKNICEZ-KKMAHMFRSA-N NCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PSJFMGPGTJQNPG-UGFXGUEUSA-N NCCC[C@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HTNUNWXGZFMTRL-KRCBVYEFSA-N CC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 6.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XTTXLWMNSDYLTN-UGFXGUEUSA-N NCCC[C@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 6.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DVGNGZJSXKZCDY-YYUHSDSJSA-N NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(O)cc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IYAKWGOJXQIXSN-UHFFFAOYSA-N Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +XHYZSHVRUWFCNJ-UHFFFAOYSA-N COc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HFWROKPXAPGNOY-UHFFFAOYSA-N c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +HJKNANBCCFIUBG-RGEXLXHISA-N CC1CCC(=NNc2nc(-c3ccc(Cl)cc3)cs2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NWQWTMZVVHKXDY-XMHGGMMESA-N CC1CCC/C(=N\Nc2nc(-c3ccc(F)cc3)cs2)C1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +RTHZGXDDKDOBFV-XMHGGMMESA-N CC1CCC/C(=N\Nc2nc(-c3ccc(Cl)cc3)cs2)C1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PHRXHZRDJNSXDF-HMMYKYKNSA-N CC1CCC/C(=N\Nc2nc(-c3ccc(C#N)cc3)cs2)C1 chembl_34 6.0 fungi +YVZXLXBAZVCFKA-XMHGGMMESA-N COc1ccc(-c2csc(N/N=C3\CCCC(C)C3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YEYYXLNUWDBKDV-XDJHFCHBSA-N Cc1ccc(-c2csc(N/N=C3\CCCC(C)C3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RDVQTNCYTNRQPT-NBVRZTHBSA-N CC1CCCC/C1=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 chembl_34 5.0 fungi +DKRVVZCXRBUGBO-XDJHFCHBSA-N COc1ccc(-c2csc(N/N=C3\CCCCC3C)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +USNKDWKIDLXGKS-HIXSDJFHSA-N CC1CCCC/C1=N\Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DOBCKAARTRJCGF-XMHGGMMESA-N CC1CCCC/C1=N\Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +OPFWPVHEWFRTHC-XDJHFCHBSA-N Cc1ccc(-c2csc(N/N=C3\CCCCC3C)n2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +DIBDYXHTFJCYJP-UHFFFAOYSA-N c1ccc(-c2ccc(-c3csc(NN=C4CCCC4)n3)cc2)cc1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RQZSGEFNQZWBDM-UHFFFAOYSA-N Brc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +YYTHPXHGWSAKIZ-UHFFFAOYSA-N Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +XAEJIFARBQJLML-UHFFFAOYSA-N N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +DVNGUIAUHYPPNY-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCC3)n2)cc1 chembl_34 4.0 fungi +CQPTUWPFQMZPJP-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCC3)n2)c1 chembl_34 5.0 fungi +HWQGGIXQSUAZLL-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(O)(C(F)(F)F)C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FOLFVLKYYPKJNT-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2-c2noc(=O)[nH]2)cc1 chembl_34 5.0 [] [] [] gram-positive +RVHGVOVOEVPXFW-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2-c2n[nH]c(=O)o2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BYOBXAIHEGINGL-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2-c2nnn[nH]2)cc1 chembl_34 5.0 [] [] [] gram-positive +HYCDEKUTIVZNDE-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2NS(=O)(=O)C(F)(F)F)cc1 chembl_34 4.0 [] [] [] gram-positive +PPUCTGZKODWZHP-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(=O)CO)n[nH]c2-3)C(=O)O1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JIHASWBDMSDCQX-MBIQTGHCSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(=O)C(O)CO)n[nH]c2-3)C(=O)O1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZXIRGYWWEAAXHS-FQEVSTJZSA-N CCN(CC)CCCNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CWZFAAMNEWHXQT-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCCN)n[nH]c2-3)C(=O)O1 chembl_34 5.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IFPKYTYMMYKRNG-KRWDZBQOSA-N COCCCNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WIDDWGMKZNDBAD-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCCO)n[nH]c2-3)C(=O)O1 chembl_34 5.0 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HMQIEEBSLQYLFI-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCc4ccc(O)cc4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IKKHHZKVFLLTPZ-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCc4ccccn4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IJFZWYGJGJVDDN-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCN4CCOCC4)n[nH]c2-3)C(=O)O1 chembl_34 5.0 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DHHYWJFVBLHEGS-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCN)n[nH]c2-3)C(=O)O1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FOZKEINFQKBUJJ-INIZCTEOSA-N COCCNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 chembl_34 6.0 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTIIIRRWEOGJQL-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCCO)n[nH]c2-3)C(=O)O1 chembl_34 5.0 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GJGWVSAXYFBUHW-NRFANRHFSA-N COc1ccc(CNc2n[nH]c3c2CCCc2cc(N4C[C@H](CNC(C)=O)OC4=O)ccc2-3)cc1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GHXJSSPNDZETKD-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCc4ccccc4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DHYPFWCPDZIQAA-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(Nc4ccccc4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +POAFYWGHMRCIBD-INIZCTEOSA-N CCCNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KHUIBZKLRCVCKU-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(C)C)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YXAKAGKGAACTEP-HNNXBMFYSA-N CCNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FVAVUVZQUCNOOW-AWEZNQCLSA-N CNc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 chembl_34 6.0 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YKVDVWTWRQVOAU-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(N)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BGOSIINXNVDELB-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2cn[nH]c2-3)C(=O)O1 chembl_34 7.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XPKZSKANINADOD-DZMFXSCCSA-M C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C[C@H](O)C67C(=O)O[C@@](C)(C8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)[C@@H]5CCC4C3(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+] chembl_34 5.0 fungi +KXDQPKMJSMCBEY-AEATXNOCSA-M CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)[C@@]89C(=O)O[C@@](C)(C%10CCC(C)(C)O%10)[C@@]8(O)CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.[Na+] chembl_34 5.0 fungi +HWYLUHPNXGHTLF-OAVNAZELSA-N CC(=O)O[C@H]1C[C@@]2(C)C3=CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3CCC23C(=O)O[C@@](C)(CCCC(C)C)[C@@H]13 chembl_34 4.5 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +NLTMKEZTBUXDCU-SFHVURJKSA-N O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1)c1cccnc1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YWLUGCSTHSMDBG-HNNXBMFYSA-N CCc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 chembl_34 7.0 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CMDQUAIMZUMSDZ-HNNXBMFYSA-N O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1)c1ccno1 chembl_34 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WBBIAZIXYMTHJC-INIZCTEOSA-N O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1)C1CC1 chembl_34 6.5 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DUROHNMRNFFGON-HNNXBMFYSA-N CCOC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WCOKWWDNOXQPLF-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCc2c(-c4cc(C)on4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HWSJLOXUPQDYRG-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BBCQRKUVDRCDJJ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cscn4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DTTZTYJEBZNTBZ-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cccnc4)n[nH]c2-3)C(=O)O1 chembl_34 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DWBNMBDPTGJZMY-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccc(O)cc4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LJMXQBZXAROMBJ-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(F)(F)F)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DFDVUDJMOQDRCJ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JORMFBVKVNSUGG-ZDUSSCGKSA-N O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1)C(F)F chembl_34 6.5 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PTWDHMJKXQKURK-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cc(C)n(C)n4)n[nH]c2-3)C(=O)O1 chembl_34 6.5 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FSSZAHJZGXJJHL-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4snnc4C)n[nH]c2-3)C(=O)O1 chembl_34 6.5 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SORAZIRNRLLUSZ-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cc(C)on4)n[nH]c2-3)C(=O)O1 chembl_34 6.5 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IIXGNRPXUNYVMB-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccoc4)n[nH]c2-3)C(=O)O1 chembl_34 7.0 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LPAHYCPNNWRHAL-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccc(C#N)cc4)n[nH]c2-3)C(=O)O1 chembl_34 7.0 5.5 gram-positive +LSUKEPRJYBPAES-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccc(F)cc4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UHGNJHBYTIFSKP-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccccc4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GZWWIOYEXMRCSJ-ZDUSSCGKSA-N NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1 chembl_34 5.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AAZOXZJUFDIZHR-QHCPKHFHSA-N O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cc5ccccc5o4)n[nH]c2-3)C(=O)O1)c1cc2ccccc2o1 chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OMLRETBGOIYJDJ-IBGZPJMESA-N O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccoc4)n[nH]c2-3)C(=O)O1)c1ccoc1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UIBBQHQZJAVRNV-NRFANRHFSA-N O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cccnc4)n[nH]c2-3)C(=O)O1)c1cccnc1 chembl_34 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NNZBMHZCFBPVRU-KRWDZBQOSA-N CC(C)C(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1 chembl_34 5.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTMUJXSYNUBJAL-KRWDZBQOSA-N CCCC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(CCC)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSQBIEYPOBUMME-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCc2c(-c4cc(C)n(C)n4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SSYPRHXIVBFFHC-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCc2c(-c4ccco4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ODADOCRYUSUKHH-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCc2cn[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DUCANNKJJUUOIF-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cc5ccccc5o4)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RREYURVBEQFPTD-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4csc(-c5ccccc5)n4)n[nH]c2-3)C(=O)O1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +AKNHKXACEANLGI-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1 chembl_34 7.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SPJTVSDHCMRQSE-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccncc4)n[nH]c2-3)C(=O)O1 chembl_34 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LGJPUVBJWYKYJW-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(C(C)C)n[nH]c2-3)C(=O)O1 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KGDXJZWTCQGIGS-INIZCTEOSA-N CCCc1n[nH]c2c1CCCc1cc(N3C[C@H](CNC(C)=O)OC3=O)ccc1-2 chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PFUDYFDGCGYNIX-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4nnc(-c5ccccc5)o4)n[nH]c2-3)C(=O)O1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +MMIJPARQPLUVDV-KRWDZBQOSA-N Cc1cc(C(=O)NC[C@H]2CN(c3ccc4c(c3)CCCc3c(-c5cc(C)on5)n[nH]c3-4)C(=O)O2)no1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GLWBDQNDKZJSLI-UHFFFAOYSA-N N#Cc1ccc2sc(NC(=O)NCc3nc4ccccc4[nH]3)nc2c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VWUKTXPCTQHUMV-HDFUYHJRSA-N CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NWMRPLVDLOAQQE-KXOMFBTKSA-N CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4c[nH]c5ccccc45)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YFMWOQANRBLCOZ-PVHVJQTOSA-N CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SKRXAXOMOXGVQQ-OIHWHRODSA-N CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DUAHQQRIZLTXPE-CRAXIPPQSA-N CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc(O)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DUEQYIUEOCQXOG-CRAXIPPQSA-N CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +CSEYLDQHTDHEAZ-PDGUBNMISA-N CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +QOVQRYIGNPHAFR-HDFUYHJRSA-N CC(=O)NC[C@H]1CN(c2ccc(N(C)C3CCN(C(=O)/C=C/C4CCCCC4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IFZASFRMJZIYNR-UHFFFAOYSA-N COc1cc(O)c2c(c1Br)C(=O)N1c3cc4c(nc3COC21)CCCC4 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JQNXMSRDYGHQGF-UHFFFAOYSA-N COc1cc(O)c2c(c1C)C(=O)N1c3cccnc3COC21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XTJAKHLIYORKLK-UHFFFAOYSA-N COc1cc(O)c2c(c1Br)C(=O)N1c3ccc(C)cc3COC21 chembl_34 5.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +ASXQVKGRIOOBHR-OLZOCXBDSA-N COc1cc(O)c2c(c1C)C(=O)N1c3ccc(Cl)cc3[C@@H](O)C[C@H]21 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +DJFYHYMMFASLRF-UHFFFAOYSA-N COc1cc(O)c2c(c1Br)C(=O)N1c3ccccc3COC21 chembl_34 6.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +JNUAWXOGKPXOSE-UHFFFAOYSA-N Oc1ccc(Cl)cc1CNc1ccc(Cl)cc1 chembl_34 5.0 [] [] [] gram-positive +SNGUCKISBOUKRX-UHFFFAOYSA-N COc1cc(O)c2c(c1C)C(=O)N1c3ccc(C)cc3COC21 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +LMCRHWLSWGMXES-UHFFFAOYSA-N COc1cc(O)c2c(c1C)C(=O)N1c3c(C)cccc3COC21 chembl_34 5.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +LXSSLVAAEBMBHU-CQSZACIVSA-N COc1ccc2c(c1)CC[C@@H]1c3c(O)cc(OC)c(C)c3C(=O)N21 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KJBQUAUKONJUOX-CYBMUJFWSA-N COc1cc(O)c2c(c1C)C(=O)N1c3ccc(Cl)cc3CC[C@H]21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QEYAKVIZRGJMDB-KGLIPLIRSA-N COc1ccc2c(c1)[C@@H](O)C[C@@H]1c3c(O)cc(OC)c(C)c3C(=O)N21 chembl_34 4.5 [] [] ['Alkaloids', 'Polyketides'] gram-positive +CLZQWJODZILGMF-UHFFFAOYSA-N COc1cc(O)c2c(c1C)C(=O)N1c3cc4c(cc3C(=O)CC21)OCO4 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BYFDZIWFHWMTEU-YMYGLRFUSA-N CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2CC(=O)O[C@]12C chembl_34, spark 7.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RMVAEUQFMIIYFL-LHALEAOASA-N CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C chembl_34, spark 7.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BXQJWJRFULMTHG-ZSOIEALJSA-N CN1C(N/N=C\c2ccc([N+](=O)[O-])o2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 4.0 4.75 5.0 acid-fast +IDPHTZQCRHSUQO-UHFFFAOYSA-N CN1C(NNC(=O)c2ccc([N+](=O)[O-])o2)=NS(=O)(=O)c2cc(Cl)ccc21 chembl_34, spark 4.5 4.75 5.0 acid-fast +FLVATTAOCGAVNY-UHFFFAOYSA-N O=C(NNC1=NS(=O)(=O)c2ccccc2N1c1ccccc1)c1ccc([N+](=O)[O-])o1 chembl_34, spark 4.0 4.75 5.0 acid-fast +RSSIZWNMUWKNLC-UHFFFAOYSA-N CCN1C(NNC(=O)c2ccc([N+](=O)[O-])o2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 4.5 4.75 4.0 gram-negative +RCURFDHRXZDRJY-UHFFFAOYSA-N CN1C(NNC(=O)c2ccc([N+](=O)[O-])o2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 4.5 4.75 4.0 gram-negative +TZBRQNKFBLQTPN-UNOMPAQXSA-N O=[N+]([O-])c1ccc(/C=N\NC2=NS(=O)(=O)c3ccccc3N2c2ccccc2)s1 chembl_34, spark 4.0 4.75 5.0 acid-fast +CWLBPYVGDIYDBV-UNOMPAQXSA-N O=[N+]([O-])c1ccc(/C=N\NC2=NS(=O)(=O)c3ccccc3N2c2ccccc2)o1 chembl_34, spark 4.0 4.0 6.0 acid-fast +QSLYQVYUKYQEBB-SXGWCWSVSA-N CC(C)N1C(N/N=C\c2ccc([N+](=O)[O-])s2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 5.0 4.75 5.0 gram-positive +WXFFIZCHISGSPT-DHDCSXOGSA-N CCN1C(N/N=C\c2ccc([N+](=O)[O-])s2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 5.0 4.75 5.0 gram-positive +XJJFEKJHYJKWBZ-DHDCSXOGSA-N CCN1C(N/N=C\c2ccc([N+](=O)[O-])o2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 4.5 4.75 5.0 acid-fast +ZGRZDLMODPAMBX-ZSOIEALJSA-N CN1C(N/N=C\c2ccc([N+](=O)[O-])s2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 4.5 4.0 5.0 acid-fast +BYVDTPLRDYLLIE-UHFFFAOYSA-N O=C(NNC1=NS(=O)(=O)c2ccccc2N1c1ccccc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 chembl_34, spark 4.5 4.75 gram-negative +LZNIIQUXHBJHGW-UHFFFAOYSA-N CCN1C(NNC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 4.0 4.0 gram-positive +XIOYXKQGTFHVOE-UHFFFAOYSA-N CN1C(NNC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 4.5 4.75 gram-negative +RPIKEWBBNBFNNB-UHFFFAOYSA-N CN1C(NNC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)=NS(=O)(=O)c2cc(Cl)ccc21 chembl_34, spark 4.0 4.75 gram-negative +FMDYAJPAURXPQR-UHFFFAOYSA-N O=C(NNC1=NS(=O)(=O)c2ccccc2N1c1ccccc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 chembl_34, spark 4.5 4.0 gram-positive +XVUSIFWJCIUXPM-UHFFFAOYSA-N CCN1C(NNC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 5.0 4.75 gram-positive +MLGQAVZAYYIYHP-UHFFFAOYSA-N CN1C(NNC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)=NS(=O)(=O)c2ccccc21 chembl_34, spark 4.5 4.0 gram-positive +DYBPFBXLALHECC-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1 chembl_34 5.0 gram-positive +IEXBFZKQQYNEHO-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1 chembl_34 4.5 [] [] [] gram-positive +TXMDOKVDIKGPBL-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +FOZRMZPEXBVRTG-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCOCC2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HSRLNUAQDDFCIE-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C(=O)O)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WWNDZXHOYUMHBW-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(=O)O)c1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RLTFTFSZWVMEOT-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)cc2)c(C(=O)O)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VNQMVKLYHQKOMW-UHFFFAOYSA-N CCCCC(C(=O)NCc1ccccc1)N(C(=O)c1cnccn1)C1CCCCC1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ZJBMVOZMSAXYBU-UHFFFAOYSA-N C=CCNC(=O)C1(OC(=O)c2cccnc2)CCN(Cc2ccccc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HZONTUJRAFTUOR-UHFFFAOYSA-N CC(C)CCN(C(=O)c1cccnc1)C(C(=O)NCc1cccnc1)c1ccccc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ILPDJRGWPPEQCF-UHFFFAOYSA-N C=CCNC(=O)C(CCCC)N(CC=C)C(=O)c1cccnc1.Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FOHMGAAWTQYEJL-LYSJBMEBSA-N CCCCCCCCOc1ccc(NC(=O)[C@@]2(O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]3OC(C)(C)O[C@@H]3C2)cc1 chembl_34 5.5 [] [] [] fungi +XZVKEOQHKVHKAN-TTWRIUPMSA-N CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)C2)cc1 chembl_34 5.0 [] [] [] fungi +SEUTUULOHATTJF-FIYZGRBJSA-N CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)CCc3ccc(O)c(O)c3)C2)cc1 chembl_34 5.0 [] [] [] fungi +UKYBPVJYNAVBKD-YDXXYXLXSA-N CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 chembl_34 5.0 [] [] [] fungi +PDDRNRSSPNPQMV-GILZUSNRSA-N CCCCCCCCOc1ccc(NC(=O)C(CC(=O)O)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 chembl_34 4.5 [] [] [] fungi +FVGZSRRIKXOWRJ-UFGNPURYSA-N CCCCCCCCOc1ccc(NC(=O)C(NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)C(C)O)cc1 chembl_34 6.0 [] [] [] fungi +KMUWMTGYTLSQNT-WAQVZBEDSA-N CCCCCCCCOc1ccc(NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 chembl_34 6.0 [] [] [] fungi +ZQRHINFHAJTULE-RBGBFRBKSA-N CCCCCCCCOc1ccc(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 chembl_34 6.0 [] [] [] fungi +HJSNDYZYMVSLDA-SOOYBRIRSA-N CCCCCCCCOc1ccc(NC(=O)C(NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)C(C)OC(C)(C)C)cc1 chembl_34 6.0 [] [] [] fungi +OAYRJBYUMBNYTE-IZYLRERXSA-N CCCCCCCCOc1ccc(NC(=O)C(COC(C)(C)C)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 chembl_34 5.5 [] [] [] fungi +IBFQCEVIJDLDJM-KYERSBTESA-N CCCCCCCCOc1ccc(NC(=O)C(NC(=O)[C@@]2(O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]3OC(C)(C)O[C@@H]3C2)C(C)OC(C)(C)C)cc1 chembl_34 4.5 [] [] [] fungi +FXYSQWPRTUTCBN-HMDKRVLKSA-N CCCCCCCCOc1ccc(NC(=O)C(COC(C)(C)C)NC(=O)[C@@]2(O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]3OC(C)(C)O[C@@H]3C2)cc1 chembl_34 5.0 [] [] [] fungi +HZNJRLWMTDJHQX-XWPDGZPZSA-N CCCCCCCCOc1ccc(NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 chembl_34 5.5 [] [] [] fungi +IMOQYAVUWIHUCV-NOSAREPISA-N CCCCCCCCOc1ccc(NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)CCc3ccc(O)c(O)c3)C2)cc1 chembl_34 5.0 [] [] [] fungi +LTXCNHWHWMRRRF-UVAKVZFTSA-N CCCCCCCCOc1ccc(NC(=O)C(CO)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)cc1 chembl_34 5.0 [] [] [] fungi +LWDVTPDLOWXPSM-TUJJCXMUSA-N CCCCCCCCOc1ccc(NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)[C@@]2(O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]3OC(C)(C)O[C@@H]3C2)cc1 chembl_34 6.0 [] [] [] fungi +RTNAFYPDBGKVAI-WMKCYQIMSA-N CCCCCCCCOc1ccc(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)[C@@]2(O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]3OC(C)(C)O[C@@H]3C2)cc1 chembl_34 6.0 [] [] [] fungi +CDRBDZHVURFURE-UHFFFAOYSA-N CN(C)CCOc1ccc2ccccc2c1C(c1ccccc1)c1ccccc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +GZICBODVEMPDDI-UHFFFAOYSA-N Fc1ccc(C(c2ccccc2)c2c(OCCN3CCCCCC3)ccc3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +DMMQOUSUPSOOPY-UHFFFAOYSA-N Fc1ccc(C(c2ccccc2)c2c(OCCN3CCCCC3)ccc3ccccc23)cc1 chembl_34 5.5 [] [] [] acid-fast +LSUQXCGHACQRNU-UHFFFAOYSA-N Fc1ccc(C(c2ccccc2)c2c(OCCN3CCCC3)ccc3ccccc23)cc1 chembl_34 5.5 [] [] [] acid-fast +USXWCPBIAMCMOB-UHFFFAOYSA-N CCN(CC)CCOc1ccc2ccccc2c1C(c1ccccc1)c1ccc(F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +CJBNBYDUYNCOGG-UHFFFAOYSA-N CN(C)CCOc1ccc2ccccc2c1C(c1ccccc1)c1ccc(F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +YOCHMIVZJKHEDX-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccccc2)c2ccc(Cl)cc2)c2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XQULQOHGKIRZPF-UHFFFAOYSA-N Clc1ccc(C(c2ccccc2)c2c(OCCN3CCCCCC3)ccc3ccccc23)cc1 chembl_34 5.5 [] [] [] acid-fast +GCHOVNSDTAIRRF-UHFFFAOYSA-N Clc1ccc(C(c2ccccc2)c2c(OCCN3CCCCC3)ccc3ccccc23)cc1 chembl_34 5.5 [] [] [] acid-fast +RCLCLVJEZISQDV-UHFFFAOYSA-N Clc1ccc(C(c2ccccc2)c2c(OCCN3CCCC3)ccc3ccccc23)cc1 chembl_34 5.5 [] [] [] acid-fast +UOSZFWBJEZLLIS-UHFFFAOYSA-N CCN(CC)CCOc1ccc2ccccc2c1C(c1ccccc1)c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +VAJWIBIYUKBNEE-UHFFFAOYSA-N CN(C)CCOc1ccc2ccccc2c1C(c1ccccc1)c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +ZYNCWOZUNPLFLG-UHFFFAOYSA-N c1ccc(C(c2ccccc2)c2ccc(OCCN3CCCCCC3)c3ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ULFXOIIUXWKLEP-UHFFFAOYSA-N c1ccc(C(c2ccccc2)c2ccc(OCCN3CCCCC3)c3ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YXWSZOZQJJMHQR-UHFFFAOYSA-N c1ccc(C(c2ccccc2)c2ccc(OCCN3CCCC3)c3ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VRLDJXDQZJUSDU-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccccc2)c2ccccc2)c2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DJGPWOXEUQDQON-UHFFFAOYSA-N CN(C)CCOc1ccc(C(c2ccccc2)c2ccccc2)c2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RBYLOFHIKLFAHP-UHFFFAOYSA-N c1ccc(C(c2ccccc2)c2c(OCCN3CCCCCC3)ccc3ccccc23)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +LATQHZOZVCEMHS-UHFFFAOYSA-N c1ccc(C(c2ccccc2)c2c(OCCN3CCCCC3)ccc3ccccc23)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +AZPGXYJQVXCLKQ-UHFFFAOYSA-N c1ccc(C(c2ccccc2)c2c(OCCN3CCCC3)ccc3ccccc23)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +IQWUZPLVDMYWFB-UHFFFAOYSA-N CCN(CC)CCOc1ccc2ccccc2c1C(c1ccccc1)c1ccccc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +WJVXPTBGRNMSDX-UHFFFAOYSA-N Clc1ccc(C(c2ccccc2)c2ccc(OCCN3CCCCC3)c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +FJYTWQZHFWAWRE-UHFFFAOYSA-N Clc1ccc(C(c2ccccc2)c2ccc(OCCN3CCCC3)c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +PWHFKFMOMJNRRP-UHFFFAOYSA-N Fc1ccc(C(c2ccccc2)c2ccc(OCCN3CCCCCC3)c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +QAJWRVODDGMXAV-UHFFFAOYSA-N Fc1ccc(C(c2ccccc2)c2ccc(OCCN3CCCCC3)c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +ZNOLMNBGDYFLPB-UHFFFAOYSA-N Fc1ccc(C(c2ccccc2)c2ccc(OCCN3CCCC3)c3ccccc23)cc1 chembl_34 5.0 [] [] [] acid-fast +PTNBARQZFFAIRJ-UHFFFAOYSA-N CCCCCCNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NXQOGICNJORKHK-UHFFFAOYSA-N CCCCCCCCCCCCCCNCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GATKDKHSVYHPDJ-UHFFFAOYSA-N CCCCCCCCCCCCNCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YIVBUDMDNDNMFU-UHFFFAOYSA-N CCCCCCCCCCNCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +DVNXJBKEGLHTEU-UHFFFAOYSA-N CCCCCCCCNCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RHARMLFTNPCHIJ-UHFFFAOYSA-N CCCCC(CC)CNCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BTZLNEVFSJJFNY-UHFFFAOYSA-N CCCCCCNCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +IFSCUWNUAUWRJA-UHFFFAOYSA-N CCCCCCCCCCCCCCNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IONSBCVZEMVNTM-UHFFFAOYSA-N CCCCCCCCCCCCNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CYTILYJWBJCOPX-UHFFFAOYSA-N CCCCCCCCCCNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CKGVJOXFTXGZOR-UHFFFAOYSA-N CCCCCCCCNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OJORKNWWENEZBJ-UHFFFAOYSA-N CCCCC(CC)CNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UCMLRRHNSWLACT-UHFFFAOYSA-N COc1ccc(Cn2c(OC)nc3c(-c4ccco4)ncnc32)cc1 chembl_34, spark 4.0 6.0 [] [] ['Alkaloids'] acid-fast +JQGHMKSKLPPBBM-UHFFFAOYSA-N COc1ccc(Cn2c(C)nc3c(-c4ccco4)ncnc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BKCHLCACWRQOTM-UHFFFAOYSA-N C#Cc1nc(-c2ccco2)c2ncn(Cc3ccc(OC)cc3)c2n1 chembl_34 5.0 [] [] [] acid-fast +LFINRXJQSHRWBL-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)nc(C(C)=O)nc32)cc1 chembl_34, spark 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +WZWCIZNZTGALRF-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)nc(-c4ccccc4)nc32)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +CDZXILMOECPGGQ-UHFFFAOYSA-N C=Cc1nc(-c2ccco2)c2ncn(Cc3ccc(OC)cc3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AHEKAFGDKQPTDQ-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)nc(C4CCCC4)nc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LPIIUYILVKOZEX-UHFFFAOYSA-N CCc1nc(-c2ccco2)c2ncn(Cc3ccc(OC)cc3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZQNNZZZISCKBHP-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)nc(C)nc32)cc1 chembl_34, spark 4.0 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +KQGLVLWGCPQPJJ-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)nc(OC)nc32)cc1 chembl_34, spark 4.0 6.0 [] [] ['Alkaloids'] acid-fast +GYABNQSNEUBFLK-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)nc(SC)nc32)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +DVZFKZIXFNHPAT-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4ccco4)nc(F)nc32)cc1 chembl_34, spark 4.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +KMCCIVZYMFAFGK-XBJFMILWSA-N CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 6.0 5.75 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QUTHCURCAWPHIN-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1C#Cc1ccnc(N)n1 chembl_34, spark 3.0 5.0 acid-fast +JCLCRSATHUBFEO-LAWYILJMSA-N CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C chembl_34, spark 3.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +VXOZCESVZIRHCJ-KGHQQZOUSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3 chembl_34, spark 3.0 4.0 ['Cholestane steroids', 'Ergostane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +FWPYIYVSYQRISA-LEOBWYFPSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3 chembl_34, spark 3.0 4.5 ['Cholestane steroids', 'Ergostane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +CAUMZAZCOGASOU-LRCFNPBWSA-N CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3 chembl_34, spark 3.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +VVVYJKUAINUXBH-NIARHVCJSA-N C#CCO[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@](C)(OC(=O)C(C)C)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.0 [] [] [] gram-positive +QIGKHVXZUUHNGJ-SWDIGFSPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FNAAPWVNJNKPEN-XLRQVWCVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WHMUOKXRBHZGBK-ADFIKTKVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ITHWTPUJDUFRKC-ATGKYFKJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(Cc3ccccc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LWGGQOBYQUQFOD-UABULKHUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(C34CC5CC(CC(C5)C3)C4)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MOMOUCKEPBRYQU-ATGKYFKJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(CSc3ccccc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CBQNSEPFUYGWHB-CVSMGYLCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(-c3cnc4ccccc4c3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LBGRADULIUMADP-FVYVMCMVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(-c3cccnc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LLMAVUWSUBTBPU-XLOZPYMTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(-c3cccc4ccccc34)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BEWQNXWYKPVOQS-JVOFUDGXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(CCO)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YFRXZXTVBAOBIQ-CDDWYDDMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(CC(=O)Nc3ccccn3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BBXNMBCYVLTOHM-ALFPOFTASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCc2cn(CC(=O)OCc3ccccc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]1(C)OC(=O)C(C)C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XHFBWINZVVOXDX-UHFFFAOYSA-N O=C(c1ccccc1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +KUBUUSRJNIHSFT-UHFFFAOYSA-N COc1ccc(C(O)C(Cn2ccnc2)Cn2ccnc2)cc1 chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DZGDDWWLZLULQX-UHFFFAOYSA-N OC(c1ccc(Br)cc1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +QFIVSHCWPLUFSP-UHFFFAOYSA-N O=C(c1ccc(Cl)s1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +DNSWKHAAFIMURB-UHFFFAOYSA-N O=C(c1ccc(Br)s1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +YCGRKBWYMGURQE-UHFFFAOYSA-N O=C(c1cccs1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +XRQKNNMEMXXTEG-UHFFFAOYSA-N O=C(c1ccc(-c2ccccc2)cc1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 5.5 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NHQMESGMIUFQRN-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])cc1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 4.0 4.0 fungi +BAFGAVKPEXMCJK-UHFFFAOYSA-N COc1ccc(C(=O)C(Cn2ccnc2)Cn2ccnc2)cc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +BNFNEIRZUIQFCU-UHFFFAOYSA-N Cc1ccc(C(=O)C(Cn2ccnc2)Cn2ccnc2)cc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +SXBSCPAJWGWATM-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +MQAOIZMAIICWLA-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 4.5 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +NUMXBFQOXJRSBF-UHFFFAOYSA-N O=C(c1ccc(Br)cc1)C(Cn1ccnc1)Cn1ccnc1 chembl_34 4.5 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +MKKYBZZTJQGVCD-SKNXOHFWSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O chembl_34 5.0 5.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +MKKYBZZTJQGVCD-KCQSCEPDSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](N)[C@H]1O chembl_34 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +PODBFPBVIFYPEL-YUEVNFQCSA-N CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]2N)O1 chembl_34 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +CDRGMFYUDHWKMZ-UWDZKBGTSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](N)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O chembl_34 5.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +JSUODJNAXOIRIQ-UWDZKBGTSA-N [N-]=[N+]=N[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](N)[C@H]2O)[C@H](NC(=O)[C@@H](O)CCN)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)CC[C@H]1N chembl_34 5.0 5.5 gram-negative +PXGSICIYXBBKQX-CGVJQYIFSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](Cl)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O chembl_34 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ZJNVEFMFKDNZMU-CGVJQYIFSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](F)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O chembl_34 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MKKYBZZTJQGVCD-VGBYYLGDSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O chembl_34 6.5 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +RDUQRRWRQJBARK-HZCRCCFHSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)C[C@H](N)[C@H]1O chembl_34 5.5 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +PBZCJFARKMIJNX-SKNXOHFWSA-N [N-]=[N+]=N[C@@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)O[C@@H]1CO chembl_34 5.5 5.5 gram-positive +LPPAXHBCNHKZKQ-SKNXOHFWSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](N)[C@H](N)[C@H]1O chembl_34 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +WBYWEHLFFOFMMD-POHAHGRESA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2ccccc2C1=O chembl_34 6.0 6.0 gram-positive +BUWBDCKXKLWLFN-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1C=C1C(=O)c2ccccc2C1=O chembl_34 4.0 gram-positive +FMJAEMCDTDPGTL-POHAHGRESA-N COc1ccc2c(c1OC)O/C(=C\c1ncc([N+](=O)[O-])n1C)C2=O chembl_34 6.0 7.0 gram-negative +FEIYTKUHMARXPK-YHYXMXQVSA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2ccc([N+](=O)[O-])cc2C1=O chembl_34 5.0 5.0 gram-positive +GFNMYAMJZGFQKK-POHAHGRESA-N COc1cccc2c1O/C(=C\c1ncc([N+](=O)[O-])n1C)C2=O chembl_34 6.0 6.0 gram-positive +BZQFSNUNMJEMCG-POHAHGRESA-N Cc1cccc2c1O/C(=C\c1ncc([N+](=O)[O-])n1C)C2=O chembl_34 6.0 6.0 gram-positive +IWXKAORCJXCPJY-UITAMQMPSA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2c(Cl)cccc2C1=O chembl_34 6.0 6.0 gram-positive +USJNTUCQFCQOLU-WDZFZDKYSA-N COc1ccc2c(c1)O/C(=C\c1ncc([N+](=O)[O-])n1C)C2=O chembl_34 6.0 6.0 gram-positive +PJLFXDVFCOMNHJ-WDZFZDKYSA-N Cc1ccc2c(c1)O/C(=C\c1ncc([N+](=O)[O-])n1C)C2=O chembl_34 6.0 6.0 gram-positive +YOKBCDJBSGZEQU-YHYXMXQVSA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2ccc(I)cc2C1=O chembl_34 6.0 6.0 gram-positive +FTBQFBRYZNXQNS-WDZFZDKYSA-N COc1ccc2c(c1)C(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)O2 chembl_34 6.0 6.0 gram-positive +FCVBLEXFCIZQCO-YHYXMXQVSA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2ccc(Cl)cc2C1=O chembl_34 6.0 6.0 gram-positive +VTPNBXGTZZLKHA-YHYXMXQVSA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2cc(Cl)ccc2C1=O chembl_34 6.0 6.0 gram-positive +UMSMQVJJULFTFY-JXMROGBWSA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Cc2ccccc2C1=O chembl_34 7.0 gram-negative +BWXTXQXSDSCGLM-SDQBBNPISA-N COc1ccc2c(c1)C(=O)/C(=C/c1c([N+](=O)[O-])ncn1C)O2 chembl_34 5.0 gram-negative +OYRNHYUENQBODH-WDZFZDKYSA-N Cc1ccc2c(c1)C(=O)/C(=C/c1ncc([N+](=O)[O-])n1C)O2 chembl_34 4.0 gram-negative +YHRYEMLGRQUXSK-YHYXMXQVSA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2ccc(Br)cc2C1=O chembl_34 6.0 gram-negative +RFGNQFPXRYCKKF-YHYXMXQVSA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2cc(O)ccc2C1=O chembl_34 5.0 6.0 gram-negative +GLLLLGZJNVCHOO-WTKPLQERSA-N Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2cc(O)cc(O)c2C1=O chembl_34 4.0 gram-positive +LBNVXZROMBUNNQ-SLPGGIOYSA-N N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O chembl_34 2.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] fungi +XVMRNLOGABEXSY-IRCOFANPSA-N CCCCCCN[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O chembl_34 4.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] fungi +GKAUNNQMFQTDIT-SGIHWFKDSA-N CCCCN[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O chembl_34 3.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] fungi +GPTHFCVHOVCROC-LXGUWJNJSA-N CCN[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O chembl_34 3.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] fungi +JJZKMPXRAYLVMS-REWJHTLYSA-N CCCCN(CCCC)[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O chembl_34 3.0 [] [] [] fungi +OVJPBNGBSFDOBO-IRCOFANPSA-N CCCN(CCC)[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O chembl_34 4.0 [] [] [] fungi +WGRUDVUOKOXEJH-SGIHWFKDSA-N CCN(CC)[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O chembl_34 4.0 [] [] [] fungi +ZLYBUMYWOGUYOY-UHFFFAOYSA-N Nc1nc2c(ncn2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AYUTTXAEMSHUNN-UHFFFAOYSA-N COc1cc(S(=O)(=O)N2CCC(C)CC2)ccc1-n1cnc2c(=O)[nH]c(N)nc21 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +XHLKRPNKRRHFEL-UHFFFAOYSA-N COc1cc(S(=O)(=O)N2CCCCC2)ccc1-n1cnc2c(=O)[nH]c(N)nc21 chembl_34, spark 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MXVCTXPHPCCQNE-UHFFFAOYSA-N CC1CCN(S(=O)(=O)c2ccc(-n3cnc4c(=O)[nH]c(N)nc43)c(Cl)c2)CC1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JUWDRCPCKJDVPV-UHFFFAOYSA-N Nc1nc2c(ncn2-c2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c(=O)[nH]1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RRXKKQIKLPGAGE-UHFFFAOYSA-N CC1CCN(S(=O)(=O)c2ccc(-n3cnc4c(=O)[nH]c(N)nc43)c(F)c2)CC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QLQDMWHPOBROFE-UHFFFAOYSA-N Nc1nc2c(ncn2-c2ccc(S(=O)(=O)N3CCCCC3)cc2F)c(=O)[nH]1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SXGXTLTZFLWSAU-UHFFFAOYSA-N CC1CCN(S(=O)(=O)c2ccc(-n3cnc4c(=O)[nH]c(N)nc43)cc2)CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SPQDIDVJAZFBRL-WXFBSNOUSA-N CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O chembl_34 6.0 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +ANZRWERSHDYRCR-MUZUHFIMSA-N COC(=O)N/C=C/CCC(C)c1cc(O)c(C(=O)NC/C=C(\C)CCC=C(C)C)c(=O)o1 chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +KAZSKMJFUPEHHW-DHZHZOJOSA-N C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O chembl_34, spark 5.5 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DGVHUCBZBNSWSN-DHZHZOJOSA-N C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DXDRHHKMWQZJHT-FPYGCLRLSA-N O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O chembl_34, spark 4.0 4.25 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LOYXTWZXLWHMBX-VOTSOKGWSA-N O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GFECHTODZQBLOA-BJMVGYQFSA-N COc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YZXFAXZRQRCABV-BQYQJAHWSA-N COc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)c(OC)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RMVZCGQXCSTLFG-VQHVLOKHSA-N COc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JUMSUVHHUVPSOY-RMKNXTFCSA-N O=C(/C=C/c1ccccc1)c1ccc(O)cc1O chembl_34, spark 4.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DTEBZGKINVACPT-FMIVXFBMSA-N Cc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WQOFQDNLNNQATA-BUHFOSPRSA-N O=C(/C(Br)=C(\Br)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 fungi +VJWRZMQZHDPEMN-LSVSEMBBSA-N COc1cc([C@@]2(C)[C@@H]3[C@@H](C)CCC[C@@H]3C=C[C@@H]2C)oc(=O)c1C=O chembl_34 5.0 ['Decalins with 2-pyrones'] ['Cyclic polyketides'] ['Polyketides'] fungi +QUGMHBNQYXZEIU-UHFFFAOYSA-N O=Cc1ccc(-c2ccoc2)cc1 chembl_34 3.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] fungi +YMBHBGHDXJGHSV-UHFFFAOYSA-N O=Cc1ccc(C2COC(=O)C2)cc1 chembl_34 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IRMXGIKDWJKAIM-SXCTYVFVSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@@](C)(O)/C=C/C1(C)C chembl_34 5.0 ['Jatrophane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +VHVWVRBTSYPBMM-BRMPENDESA-N CC(=O)O/C1=C(\C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 4.0 ['Jatrophane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +WOCBVRWGOSYWRB-VZDCZICLSA-N CC(=O)O/C1=C(\C)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](OC(C)=O)/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 4.0 ['Jatrophane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +RUZCYGWELNHHAC-WNLBJZPJSA-N CC(=O)O[C@@H]1/C(C)=C/CC(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](OC(C)=O)[C@]12OC(C)=O chembl_34 4.0 ['Jatrophane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +DVFBOMVAFAYEHO-IPYPLBDFSA-N CC(=O)O[C@H]1C[C@@H](O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@@](C)(O)/C=C/C1(C)C chembl_34 4.0 ['Jatrophane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +BQYVBCJENILKAK-HGEILNGLSA-N CCCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)C(CCCC)O1 chembl_34, spark 6.0 4.5 [] [] [] gram-positive +KBHGLYOHUPGXNX-KPQNYSBDSA-N CCCCCCC/C(C)=C/C(=O)CC(=N)OC(CCCC)C(=O)O chembl_34, spark 4.5 4.0 [] [] [] gram-positive +NHCONVHYGAHXRU-SWZGKVDCSA-N CCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)C(CCCC)O1 chembl_34, spark 5.5 4.5 [] [] ['Alkaloids'] gram-positive +IFYHOQUOFKVJCG-BIASGTOTSA-N CCCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)C(CCCCC)O1 chembl_34, spark 6.0 4.5 [] [] [] gram-positive +ORORFDPGSXPOAI-UHFFFAOYSA-N COc1ccc2c(c1)c(-c1c3c4c(cc5c(c4c4ccc(OC)cc14)OCO5)CCN3)c1c3c(cc4c(c32)OCO4)CCN1 chembl_34 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +FAMPSKZZVDUYOS-HRGUGZIWSA-N C/C1=C\CC/C(C)=C/CC(C)(C)/C=C/C1 chembl_34 6.0 5.0 ['Humulane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +CBWJECXEMSFLLW-UHFFFAOYSA-N CCCCC#CC#CC#CCCCCCCCC(=O)O chembl_34 5.0 4.5 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +WPGAONUYAGVAII-PMZILUDRSA-N C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 4.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +NDMBRILKNZCXKI-FBUUVNIESA-N C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C/C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 4.0 ['Lactones'] ['Fatty esters'] ['Fatty acids'] gram-negative +NDMBRILKNZCXKI-WGZPFJTISA-N C[C@@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 4.0 ['Lactones'] ['Fatty esters'] ['Fatty acids'] gram-negative +SVHVXVRYDBFIMU-DGWVZRCVSA-N CC[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 4.0 ['Lactones', 'Polyene macrolides'] ['Macrolides', 'Fatty esters'] ['Fatty acids', 'Polyketides'] gram-negative +IEIQVTKGRCQFFO-ZZMPSRRYSA-N C=C(C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@H](C)[C@H]12)C(O)CO chembl_34 7.0 7.0 7.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +OWTWBLYOTMJQME-KYBFREFPSA-N C=C(CCO)C(=O)O[C@H]1C[C@]2(C)C([C@H]3OC(=O)[C@H](C)[C@H]13)[C@@H](C=O)CC[C@H]2O chembl_34 7.0 6.0 7.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +OWTWBLYOTMJQME-ZTNIVYPMSA-N C=C(CCO)C(=O)O[C@H]1C[C@]2(C)C([C@H](C=O)CC[C@H]2O)[C@H]2OC(=O)[C@H](C)[C@H]12 chembl_34 7.0 6.0 7.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +QVMJTYNTCBEZMJ-MKKXVNNWSA-N CC(=O)OC/C=C(/CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@H](C)[C@H]12 chembl_34 7.0 7.0 7.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +DTSRWZQRWMWHDL-FEEDYBRVSA-N C=C(CCO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@H](C)[C@H]12 chembl_34 7.0 7.0 7.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +DOUMFZQKYFQNTF-WUTVXBCWSA-N O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O chembl_34 4.0 5.0 2.5 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +BEFCZECQSOKHON-OSWUWPNASA-N CC(C)CCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.5 4.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PXRAOBALJVAXFC-SKPRLWQBSA-N CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCCCCC(C)C chembl_34 5.0 4.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QVSCVFBZASTJAJ-ZFZHFZBNSA-N C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C/[C@@H](O)C1)N(CC)C3=O chembl_34 6.0 ['Verticillane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DZPGQVGXKGIMGH-CZIVKBJPSA-N C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)NC3=O)C2(C)C chembl_34 5.0 ['Verticillane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +USYVWERWVKDSSW-KXBDFOAZSA-N C=C1CC[C@@H]2CC[C@@H]3C(=O)N(CCc4ccc(O)cc4)C(=C3C2(C)C)C/C(C)=C/[C@@H](O)C1 chembl_34 5.0 5.0 ['Verticillane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ABTDHHPHHKFQBT-USINTNLNSA-N C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)N(CCc1c[nH]c4ccccc14)C3=O)C2(C)C chembl_34 5.0 5.0 ['Verticillane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XOASOLHOOJVMAH-VJBSFRMPSA-N C=C1CC[C@@H]2CCC3C(=O)N/C(=C/C(C)C[C@@H](O)C1)C3(O)C2(C)C chembl_34 5.0 [] [] ['Terpenoids'] fungi +XUQXKZLEWMASSE-GLHMNVQHSA-N C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](OC(C)=O)C1)NC3=O)C2(C)C chembl_34 5.0 ['Verticillane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IQMOREKKLSMREW-UHFFFAOYSA-N CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ROFVEXUMMXZLPA-UHFFFAOYSA-N c1ccc(-c2ccccn2)nc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DGEZNRSVGBDHLK-UHFFFAOYSA-N c1cnc2c(c1)ccc1cccnc12 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RIKYSEZUWDJHTI-AMRBFANRSA-N O=C(O)CC1S/C(=N\N=C\c2ccc(Cl)c(Cl)c2)N(c2ccccc2)C1=O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +PIFAVAPRZQXXCT-AMRBFANRSA-N O=C(O)CC1S/C(=N\N=C\c2ccc(Cl)cc2Cl)N(c2ccccc2)C1=O chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +FIDSSMORXQWAAW-UCNDJUHZSA-N O=C(O)CC1S/C(=N\N=C\c2ccccc2)N(c2ccccc2)C1=O chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +NWLJFJJMXNJHFS-HVFCYKRDSA-N O=C(O)CC1S/C(=N\N=C\c2ccccc2F)N(c2ccccc2)C1=O chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +FJVNAGOIJAPIMT-DAEVNUGZSA-N Cc1cccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XRNDXSIDTSRKLO-HVFCYKRDSA-N O=C(O)CC1S/C(=N\N=C\c2ccc(Cl)cc2)N(c2ccccc2)C1=O chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XTJSREQMJIUFPW-WNLIITMTSA-N CC(C)(C)c1cc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)cc(C(C)(C)C)c1O chembl_34 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GIMNBOSMWMPIMA-FNUFSRGGSA-N COc1cc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)cc(OC)c1OC chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZIWCYJBBQMKDRL-DAEVNUGZSA-N COc1cccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +CPGNXFCTVHUOSI-KJPDKSBHSA-N COc1ccc(/C=N/N=C2\SC(CC(=O)O)C(=O)N2c2ccccc2)c(OC)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +TWRNRSKIISHTFB-HVFCYKRDSA-N O=C(O)CC1S/C(=N\N=C\c2ccc(F)cc2)N(c2ccccc2)C1=O chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +WRFLDHTYCUHHFK-UHFFFAOYSA-N NCCc1cc(Br)c(O)c(Br)c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CAACPSHFXPZNGM-UHFFFAOYSA-N Oc1ccc(Cc2cc(Br)c(O)c(Br)c2)cc1Br chembl_34, spark 5.0 4.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +SGQHSBDQMLESDM-UHFFFAOYSA-N Oc1ccc(Cc2ccc(O)c(Br)c2)cc1Br chembl_34, spark 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FHTRYIHBMTYTQT-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1Cc1cc(Br)cc(Br)c1O chembl_34, spark 6.0 5.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +FGDRHERYMWECPV-UHFFFAOYSA-N Oc1ccc(Br)cc1Cc1cc(Br)ccc1O chembl_34, spark 6.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VDVSLSBERNXCQD-UHFFFAOYSA-N Oc1ccccc1Cc1cc(Br)ccc1O chembl_34, spark 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IPYUYPHYIFALPM-UHFFFAOYSA-N COCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br chembl_34, spark 5.0 4.5 5.0 [] ['Aromatic polyketides'] ['Polyketides'] fungi +FZJSRHWEUVKMLN-UHFFFAOYSA-N OCc1cc(O)c(O)c(Br)c1Cc1cc(O)c(O)c(Br)c1Br chembl_34, spark 4.0 4.0 4.0 [] ['Aromatic polyketides'] ['Polyketides'] fungi +WIAKRAUTQVUHHL-UHFFFAOYSA-N Oc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O chembl_34, spark 5.0 4.0 6.0 [] [] [] fungi +SOPOZEAOODNSCK-UHFFFAOYSA-N COCc1cc(O)c(O)c(Br)c1Br chembl_34, spark 4.0 5.0 [] [] [] fungi +GKZCMEUEEFOXIJ-UHFFFAOYSA-N OCc1cc(O)c(O)c(Br)c1Br chembl_34, spark 4.0 4.0 [] [] [] fungi +VCJAYEAXNHINIG-TXFMGFRZSA-M CCCCCCCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)c(OS(=O)(=O)[O-])c3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)cc1.[Na+] chembl_34 5.0 fungi +FZAOTHQAZIFQCQ-MIXQTPEYSA-M CCCCCCCCCCCCOc1ccc2cc(C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C([C@@H](C)O)NC3=O)ccc2c1.[Na+] chembl_34 6.0 fungi +CJLAADMYPCRPJE-OGOKUNAXSA-M CCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1.[Na+] chembl_34 8.0 fungi +LNXQTPCPVWGDKB-YDVSIDIPSA-M CCCCCOc1ccc(-c2ccc(/C=C/C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C([C@@H](C)O)NC3=O)cc2)cc1.[Na+] chembl_34 7.0 fungi +HTSUZIKMQDTJMK-QINATVTLSA-M CCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C([C@@H](C)O)NC3=O)cc2)cc1.[Na+] chembl_34 7.0 fungi +XWVDNPNBCDKUIG-NNWLRNKTSA-M CCCCCCCCOc1ccc(/C=C/C(=O)N[C@@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)c(OS(=O)(=O)[O-])c3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C([C@@H](C)O)NC2=O)cc1.[Na+] chembl_34 6.0 fungi +FBPZMUGZGHIUFR-RSRSYNMXSA-M CCCCCCCCCCOc1ccc(C(=O)N[C@@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)c(OS(=O)(=O)[O-])c3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C([C@@H](C)O)NC2=O)cc1.[Na+] chembl_34 7.0 fungi +GNJMLJHOVAWPGV-CROQQBSMSA-M CCCCCCCCCCOc1ccc2cc(C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C([C@@H](C)O)NC3=O)ccc2c1.[Na+] chembl_34 7.0 fungi +WVIYRAYSKVNEGA-USCXRESYSA-M CCCCCCCCOc1ccc2cc(C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C([C@@H](C)O)NC3=O)ccc2c1.[Na+] chembl_34 7.0 fungi +CEDQAORCRVOFND-CBWPFDDLSA-M CCCCCCCOc1ccc2cc(C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C([C@@H](C)O)NC3=O)ccc2c1.[Na+] chembl_34 6.0 fungi +CSRRXVKFNKUGAM-FVPKEBNYSA-M CCCCCCOc1ccc2cc(C(=O)N[C@@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C([C@@H](C)O)NC3=O)ccc2c1.[Na+] chembl_34 6.0 fungi +QAUVTGRQEFBRLS-CYFVHWSXSA-N Fc1ccc([C@@H]2CCNC[C@H]2/C=C/c2cc(Br)ccc2Cl)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PNSCQHPUERUHCO-HMDXOVGESA-N Clc1ccc(Br)cc1/C=C/[C@H]1CCCNC1 chembl_34 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +YIJRFRHDRVWTHI-RGURZIINSA-N ClC1=CCC(Br)C=C1OC[C@H]1CCCNC1 chembl_34 4.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MMQAFIMNWZDGGF-BBRMVZONSA-N Fc1ccc([C@@H]2CCNC[C@H]2COc2cc(Br)ccc2Cl)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RRYQEJKGERNGGK-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)C(N1CCN(CCO)CC1)CC2.Cl.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RDYLPZJPSBOGOV-UHFFFAOYSA-N Cl.Cl.O=C1c2ccccc2CCC1N1CCN(CCO)CC1 chembl_34 5.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +KZTVNHVGUVLOKA-UHFFFAOYSA-N CN1CCN(C2CCc3ccccc3C2=O)CC1.Cl.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OOGYMCIFGCYJQS-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)C(N1CCN(Cc3ccccc3)CC1)CC2 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XQVYFUMOSPOTPL-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CN3CCCCC3)cc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +VIBDOHKMWLBJEP-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCC(O)CNC3CCCCC3)cc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +UVEJEFAENDWUTQ-UHFFFAOYSA-N Clc1ccc(C(c2ccc(OCCN3CCOCC3)cc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +PQKWLHBKTHWNQM-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccc(Cl)cc2)c2cccs2)cc1 chembl_34 6.0 [] [] [] acid-fast +XMUCAPDWXCRGEY-UHFFFAOYSA-N CN(C)CCOc1ccc(C(c2ccc(Cl)cc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +DUTJIEXNTATGER-UHFFFAOYSA-N CSc1ccc(C(c2ccc(OCCN3CCCCCC3)cc2)c2cccs2)cc1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NQEHVQHWIQYOFW-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccc(SC)cc2)c2cccs2)cc1 chembl_34 6.0 [] [] [] acid-fast +NYUVONLKHDORDU-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN3CCCCCC3)cc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +PCLBNMRQEPWLDA-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccc(OC)cc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +UGOCOACQKVQPSW-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN(C)C)cc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +ZNLVRWHFLMUQKH-UHFFFAOYSA-N COc1cccc(C(c2ccc(OCCN3CCCCCC3)cc2)c2cccs2)c1 chembl_34 6.0 [] [] [] acid-fast +ORQKFLSKZYBUNE-UHFFFAOYSA-N COc1cccc(C(c2ccc(OCCN3CCOCC3)cc2)c2cccs2)c1 chembl_34 5.0 [] [] [] acid-fast +KXABJSSKVCCJRB-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2cccc(OC)c2)c2cccs2)cc1 chembl_34 6.0 [] [] [] acid-fast +IWCFUVMUABGNPW-UHFFFAOYSA-N COc1cccc(C(c2ccc(OCCN(C)C)cc2)c2cccs2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HHTSSSRAILAYRY-UHFFFAOYSA-N COc1ccc(C(c2ccc(O)cc2)c2cccs2)cc1 chembl_34 6.0 [] [] [] acid-fast +GLQMBLXNRZTILO-UHFFFAOYSA-N O=C(Cn1ccnc1)c1ccccc1O chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NADFFYKXGLUBLS-UHFFFAOYSA-N COc1ccc(C(=O)Cn2c[n+](CC(=O)c3ccc(OC)cc3O)cn2)c(O)c1.[Br-] chembl_34 5.0 fungi +QSGFWKCROPZRJX-UHFFFAOYSA-N O=C(Cn1c[n+](CC(=O)c2ccc(Cl)cc2O)cn1)c1ccc(Cl)cc1O.[Br-] chembl_34 4.0 fungi +DUYJROHAJGBFCP-UHFFFAOYSA-N O=C(Cn1c[n+](CC(=O)c2ccccc2O)cn1)c1ccccc1O.[Br-] chembl_34 5.0 fungi +DCBFRNCVFXMPSM-UHFFFAOYSA-N COc1ccc(C(=O)Cn2cncn2)c(O)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RXASFYXYTIHDDH-UHFFFAOYSA-N O=C(Cn1cncn1)c1ccc(Cl)cc1O chembl_34 4.5 [] [] ['Alkaloids'] fungi +YVSQRWBRGKRJAP-UHFFFAOYSA-N O=C(Cn1cncn1)c1ccccc1O chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +RTMYEIDVWNKFQQ-UHFFFAOYSA-N COc1ccc(C(=O)Cn2c[n+](N)cn2)c(O)c1.[Br-] chembl_34 5.0 fungi +AMLJXMMJIQBERT-UHFFFAOYSA-N N[n+]1cnn(CC(=O)c2ccc(Cl)cc2O)c1.[Br-] chembl_34 5.0 fungi +VYTGKQPXXIEYHM-UHFFFAOYSA-N N[n+]1cnn(CC(=O)c2ccccc2O)c1.[Br-] chembl_34 4.0 fungi +ZEZAYTREVTXLGT-UHFFFAOYSA-N O=C(Cn1cnnc1)c1ccc(Cl)cc1O chembl_34 4.5 [] [] ['Alkaloids'] fungi +DLZYQBZTNPGCDW-UHFFFAOYSA-N O=C(Cn1cnnc1)c1ccccc1O chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZRANTTOVIGVJJZ-JLHYYAGUSA-N O/N=C(\Cn1ccnc1)c1ccccc1O chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MDAGHBBNALJAIS-UHFFFAOYSA-N COc1ccc(C(=O)Cn2ccnc2)c(O)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PSOMARMCJMDISA-UHFFFAOYSA-N O=C(Cn1ccnc1)c1ccc(Cl)cc1O chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OTZGMMXRSFNJRQ-UHFFFAOYSA-N COc1cc(Cc2n[nH]c(=S)n2-c2ccccc2)c(S(=O)(=O)N(C)C)cc1OC chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SMFZGHATIMPADQ-UHFFFAOYSA-N COc1cc(Cc2n[nH]c(=S)n2-c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HTYCFYIKBPQEAT-UHFFFAOYSA-N COc1cc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)c(S(=O)(=O)N2CCCCC2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RDGPIZIPRLAVKZ-UHFFFAOYSA-N COc1cc(Cc2n[nH]c(=S)n2-c2ccccc2)c(S(=O)(=O)N2CCCCC2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VGWSGAXQBZZKEZ-UHFFFAOYSA-N CCN(CC)S(=O)(=O)c1cc(OC)c(OC)cc1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +BIQBHLNRSCKXGF-UHFFFAOYSA-N CCN(CC)S(=O)(=O)c1cc(OC)c(OC)cc1Cc1n[nH]c(=S)n1-c1ccccc1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QVPUIGUPUFGNIC-UHFFFAOYSA-N COc1cc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)c(S(=O)(=O)N(C)C)cc1OC chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FDPRUHADKVRLKN-UHFFFAOYSA-N COc1cc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)c(S(=O)(=O)N2CCCC2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LOSDIIIGCYZZFW-UHFFFAOYSA-N COc1cc(Cc2n[nH]c(=S)n2-c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KYGTVSJVYVKYDH-UHFFFAOYSA-N COc1cc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)c(S(=O)(=O)N2CCOCC2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UIWRCJGVGIXCPV-NAXDDWQSSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)COCC5)C(=O)N12.[Na+] chembl_34 6.0 5.0 gram-positive +FGXZACXOKMJBSZ-DKKQRQGYSA-M CCOC(=O)N1CCc2c(oc3cc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)nn23)C1.[Na+] chembl_34 5.0 4.5 gram-positive +NRUCVQIWTLYXSP-XSILHEKWSA-M O=C([O-])C1=CS[C@@H]2/C(=C/c3cc4oc5c(n4n3)CCOC5)C(=O)N12.[Na+] chembl_34 4.0 4.0 gram-positive +NRUCVQIWTLYXSP-LJYDOUJQSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4oc5c(n4n3)CCOC5)C(=O)N12.[Na+] chembl_34 5.0 5.0 gram-positive +NPWRPTZITOUBFZ-NCFGLPCCSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4oc5c(n4n3)CCCC5)C(=O)N12.[Na+] chembl_34 5.0 5.0 gram-positive +SOBDJICXYDBRSQ-PKCBAQMVSA-M Cn1c2ccccc2n2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CS[C@H]34)nc12.[Na+] chembl_34 4.0 4.0 gram-positive +GDDZRTPUGYRYNK-IZRWNGHKSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c(n3)nc3n4CCCC3)C(=O)N12.[Na+] chembl_34 7.0 6.0 gram-positive +MRYQNSOCZWWRRK-MBZBDMRWSA-M O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCCC5)C(=O)N12.[Na+] chembl_34 5.5 gram-negative +AASIZPQTSMFQSH-CAGWEKPSSA-N C=CC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1C(COC(C)=O)OC(=O)CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DVPHDWQFZRBFND-DMHDVGBCSA-N C=CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(COC(=O)CCC(=O)O[C@H]1C(=O)N(SC(C)CC)[C@H]1c1ccccc1Cl)OC(=O)CCC(=O)O[C@H]1C(=O)N(SC(C)CC)[C@H]1c1ccccc1Cl chembl_34 4.0 [] [] ['Polyketides'] gram-positive +BCDXNDKGZOLVGC-VOTSOKGWSA-N O=C(/C=C/c1ccccc1)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PKHMXPJAWQCJIW-VQHVLOKHSA-N O=C(/C=C/c1ccc2c(c1)OCO2)NNC(=O)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CWIGGUQBRXOUBQ-DUXPYHPUSA-N O=C(/C=C/c1ccc2c(c1)OCO2)NNC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NCNVXDMFZMTNFW-FMIVXFBMSA-N COc1ccc(/C=C/C(=O)NNC(=O)c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZWVLNKZKQMESDM-QPJJXVBHSA-N COc1ccc(/C=C/C(=O)NNC(=O)c2ccncc2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RLVOSZKLUXRQMP-ZZXKWVIFSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccncc1 chembl_34 6.0 acid-fast +WXJVFIYVOHKMGE-VAWYXSNFSA-N O=C(/C=C/c1ccccc1)NNC(=O)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CARSFZJMGZOXPN-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)Oc2ccccc2O3)C(=O)O1 chembl_34 6.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +NIDRYBLTWYFCFV-FMTVUPSXSA-N CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O chembl_34 6.0 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FEPCVBJVGVEWRW-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)NC4CCCC4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QKTHLECRZYTNCH-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(N)=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BLVQJJNNRQIKKL-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccccn4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KNVRZCGPZDBEEV-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4nccs4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WCMPCYJEARMVED-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccc(Cl)cc4Cl)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LXPANIVPGOCYDX-SFHVURJKSA-N COc1ccccc1NC(=O)N1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MMEOVGFZYVQBTA-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)NC(C)=O)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZKLSWLCLWINOEE-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)NC4CC4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IAOJCIXDCHPKAP-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OGVMEFUQOJGYME-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JWNHSZNFSPLBDD-IBGZPJMESA-N COc1ccc(NC(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)c(OC)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YKGAIYBTLBTUAM-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4cccc(F)c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MBGDDFGIGIQYSD-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JCPHKRXQXXFZHL-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)NCc4ccc(Cl)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGLHOWOHOFGMGD-NRFANRHFSA-N COc1ccc(CNC(=O)N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XJMNCROEMHMCIL-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)NC4CCCCCC4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XPSZWYZKWMULDR-HNNXBMFYSA-N CC(=N)NC(=O)N1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BRSYLPCDTUUBJD-AWEZNQCLSA-N CNC(=O)N1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MFRUPLCRNRHFTN-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TZVLXLPIGSIBDH-IOEAIICZSA-N CC1(C)OC(c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)[C@H]([C@@H](O)[C@H]2COC(C)(C)O2)O1 chembl_34 4.0 4.0 [] [] [] gram-positive +ANWMHUJBEXZLLW-UJPMWDSZSA-N Cc1ccc(-n2c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)nc(-c3ccccc3)c2-c2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BPWXITPHIBKLCZ-WDTRASESSA-N CC1(C)O[C@H]2O[C@H](c3nc(-c4ccccc4)c(-c4ccccc4)n3Cc3ccccc3)[C@H](O)[C@H]2O1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OGKJWLANLONZFZ-HSZRJFAPSA-N Cc1ccc(-n2c([C@H]3COC(C)(C)O3)nc(-c3ccccc3)c2-c2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FPFIIGYLVIKXIX-JOCHJYFZSA-N CC1(C)OC[C@H](c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(F)cc2)O1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CVLDDENKINSQDG-MYCYEZBNSA-N OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)c1nc(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WSBUKQIYOHFPIC-IOEAIICZSA-N Cc1cccc(-n2c(C3OC(C)(C)O[C@H]3[C@@H](O)[C@H]3COC(C)(C)O3)nc(-c3ccccc3)c2-c2ccccc2)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +LGSVALNFRKOYOQ-QBZVMSTASA-N CC1(C)OC(c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(F)cc2)[C@H]([C@@H](O)[C@H]2COC(C)(C)O2)O1 chembl_34 4.0 4.0 [] [] [] gram-positive +OFFBQFCZKQVEAM-IOEAIICZSA-N Cc1ccc(-n2c(C3OC(C)(C)O[C@H]3[C@@H](O)[C@H]3COC(C)(C)O3)nc(-c3ccccc3)c2-c2ccccc2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +UVTGJIVQBYEWTG-CTTHXGCLSA-N CCNC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1 chembl_34 5.0 4.0 4.0 gram-positive +XENDMSVMBTUJQG-PDGXAJGZSA-N CNC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1 chembl_34 4.0 gram-positive +MITWAIGBOWSBSH-IZZDOVSWSA-N CC(C)(C)NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1 chembl_34 4.0 gram-positive +UIEWYHUUSJLKRI-BJMVGYQFSA-N CCNC(=S)N/N=C/c1ccc([N+](=O)[O-])o1 chembl_34 4.0 gram-positive +KFLMCOQCVKYWNX-RUDMXATFSA-N CNC(=S)N/N=C/c1ccc([N+](=O)[O-])o1 chembl_34 4.0 gram-positive +TWWNDIRQIJHBFL-VDXACTLNSA-N CC(C)(C)NC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1 chembl_34 4.0 gram-positive +CJHLGSYSUNYMKL-HDZFOZLDSA-N CC(C)(C)NC(=S)N/N=C/C=C/c1ccco1 chembl_34 4.0 [] [] [] gram-positive +ZNMMQYDLBDTESP-CTTHXGCLSA-N CC(C)NC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1 chembl_34 4.0 gram-positive +JENJCIIUCZWXPC-PPRDQHCASA-N CC(C)NC(=S)N/N=C/C=C/c1ccco1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JKBFBPRSMVTZKH-PPRDQHCASA-N CCNC(=S)N/N=C/C=C/c1ccco1 chembl_34 4.0 [] [] [] gram-positive +PXQQOJLIAMDKHD-OSVHTFQYSA-N CNC(=S)N/N=C/C=C/c1ccco1 chembl_34 4.0 [] [] [] gram-positive +HLIHWAFWCNJJJL-BJMVGYQFSA-N CC(C)NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1 chembl_34 4.0 gram-positive +CTJXNZXSIJZTEM-DIENXTIDSA-N C#CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 4.0 [] [] [] fungi +VBCJCECXNIYPBX-UHFFFAOYSA-N Fc1ccc(C(c2ccc(CN3CCCC3)cc2)(c2ccnc3cc(Cl)ccc23)n2ccnc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AMGNVVGTVUVMJO-UHFFFAOYSA-N OC(CCl)CNc1ccccc1Cl chembl_34 3.5 4.0 [] [] ['Alkaloids'] gram-negative +CMCDAANTNQVRFU-UHFFFAOYSA-N OC(CCl)CNc1cc(Cl)cc(Cl)c1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +IPVPWMONHJTJLP-UHFFFAOYSA-N OC(CCl)CNc1ccc(Cl)c(Cl)c1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +MOEFZLYQNOJNGF-UHFFFAOYSA-N OC(CCl)CNc1c(Cl)cccc1Cl chembl_34 3.0 3.5 [] [] ['Alkaloids'] gram-negative +JLHVUDMOAFAAPB-UHFFFAOYSA-N OC(CCl)CNc1cc(Cl)ccc1Cl chembl_34 3.5 4.0 [] [] ['Alkaloids'] gram-negative +MYUZVLFJYQPSNW-UHFFFAOYSA-N OC(CCl)CNc1ccc(Cl)cc1Cl chembl_34 3.5 4.5 [] [] ['Alkaloids'] gram-negative +BTHHIYRPUOJHHZ-UHFFFAOYSA-N OC(CCl)CNc1cccc(Cl)c1Cl chembl_34 3.5 4.0 [] [] [] gram-negative +HFQRAIPEMBCSDP-UHFFFAOYSA-N OC(CCl)CNc1ccc(Cl)cc1 chembl_34 3.0 4.0 [] [] [] gram-negative +ASFMLBDJHGCHHN-UHFFFAOYSA-N OC(CCl)CNc1cccc(Cl)c1 chembl_34 3.0 3.5 [] [] ['Alkaloids'] gram-negative +YKICSIZYUCMFJB-HUZQBFDWSA-N CCCCCCCCCCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1Cc1ccccc1 chembl_34 6.0 4.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PVOAJUMEJIJJRT-KZFUIALRSA-N CC(C)=CCCC(C)CCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1CC(C)C chembl_34 6.0 4.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NQCWOUANHKSYMX-GCRBRYASSA-N C/C(O)=C1\C(=O)[C@H](CC(C)C)N(CC2=CCC3CC2C3(C)C)C1=O chembl_34 6.0 4.0 [] [] ['Amino acids and Peptides', 'Polyketides', 'Terpenoids'] gram-positive +AFBYHWAGYWGJQE-CVVHJZTLSA-N C/C(O)=C1\C(=O)[C@H](CC(C)C)N(Cc2ccc(-c3ccccc3)cc2)C1=O chembl_34 6.0 4.0 [] [] [] gram-positive +JVHJZFMPCCTCOP-NIANNCQZSA-N CCCCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1CC(C)C chembl_34 5.0 4.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GRJRCRQODMRYLL-BHWVZIDZSA-N CCCCCCCCCCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1C(C)C chembl_34 6.0 5.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LRNZISHTASALBU-XFNCEPBJSA-N C/C(O)=C1\C(=O)[C@H](CC(C)C)N(Cc2ccc(F)cc2)C1=O chembl_34 5.0 4.0 [] ['Linear polyketides'] ['Amino acids and Peptides'] gram-positive +PWXVUVZUDKJNTI-JORMNFRLSA-N COc1cccc(CN2C(=O)/C(=C(/C)O)C(=O)[C@@H]2CC(C)C)c1 chembl_34 5.0 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PNCBAJWXBYHSEP-HMNTXPNISA-N CCCCCCCCCCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1CC(C)C chembl_34 6.0 5.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OCYYBZAEYGSYNJ-RRURUJIASA-N CCC(C)[C@H]1C(=O)/C(=C(\C)O)C(=O)N1Cc1ccccc1 chembl_34 5.0 4.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XEMDAWLPSRMULI-KRWDZBQOSA-N CCCCCCCCCCN1C(=O)C(C#N)=C(O)[C@@H]1CC(C)C chembl_34 6.0 acid-fast +PNCBAJWXBYHSEP-FXBHHXAOSA-N CCCCCCCCCCN1C(=O)/C(=C(/C)O)C(=O)[C@H]1CC(C)C chembl_34 6.0 5.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LRNZISHTASALBU-ADVGAGMGSA-N C/C(O)=C1\C(=O)[C@@H](CC(C)C)N(Cc2ccc(F)cc2)C1=O chembl_34 5.0 4.0 [] ['Linear polyketides'] ['Amino acids and Peptides'] gram-positive +RGKJCROSZNZKOR-OLCHLOJWSA-N C/C(O)=C1\C(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C1=O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +UBRQRYMCYPLHAA-IXJPEXDMSA-N CCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1Cc1ccccc1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +RGKJCROSZNZKOR-SKQHNDAPSA-N C/C(O)=C1\C(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C1=O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +DHFWVXUMJGSXSR-UHFFFAOYSA-M CC(=O)[O-].CN1CN(C)C(Cl)=C1Cl.[Ag+] chembl_34 6.0 gram-negative +IDYZWQAERROQNB-UHFFFAOYSA-M CC(=O)[O-].CN1C=CN(C)C1.[Ag+] chembl_34 6.0 gram-negative +AJDIONUYJCATIG-UHFFFAOYSA-N O=C1NCC(CC2CCCCC2)C(O)=C1C(=O)Nc1ccc(-n2ccnc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VHIJAUIYYZURPY-UHFFFAOYSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ccccc2)NC1=O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +VMTNAWQFWSOGFD-UHFFFAOYSA-N O=C1NCC(Cc2ccccc2)C(O)=C1C(=O)Nc1ccc(-n2ccnc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PZQPGUWMEFYIJY-UHFFFAOYSA-N O=C(NC1CCCCC1)C1=C(O)CC(Cc2ccccc2)NC1=O chembl_34 4.0 [] [] [] gram-positive +MOYSORPUDJFEQR-UHFFFAOYSA-N O=C(Nc1ccc(C(F)(F)F)nc1)C1=C(O)CC(Cc2ccccc2)NC1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JIFBGZWWWVPYRY-UHFFFAOYSA-N O=C(Nc1ccc(-n2ccnc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UIOUHBZSRHLNCJ-UHFFFAOYSA-N O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O chembl_34 4.0 [] [] [] gram-positive +XIPKSGUFWOYEAH-UHFFFAOYSA-N O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CSUNYHHUCBSUKR-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DVDAPPSNQKTVOB-UHFFFAOYSA-N CC(C)CC1CC(O)=C(C(=O)Nc2ccc(C3CCCCC3)cc2)C(=O)N1 chembl_34 4.5 [] [] [] gram-positive +ZPQVRNQKXCPMIS-UHFFFAOYSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(C2CCCCC2)NC1=O chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +SWHQLBKIZOOTJD-UHFFFAOYSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O chembl_34 4.0 [] [] [] gram-positive +NSKATFCBBVEZFU-HXUWFJFHSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@H](c2ccccc2)NC1=O chembl_34 5.0 [] [] [] gram-positive +NSKATFCBBVEZFU-FQEVSTJZSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@@H](c2ccccc2)NC1=O chembl_34 5.0 [] [] [] gram-positive +NSKATFCBBVEZFU-UHFFFAOYSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CC(c2ccccc2)NC1=O chembl_34 5.0 [] [] [] gram-positive +WDOCLCVTCSESMZ-UHFFFAOYSA-N O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)C(Cc2ccccc2)OC1=O chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +STINOZQIDCIKJT-UHFFFAOYSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ccccc2)OC1=O chembl_34 4.0 [] [] [] gram-positive +YMQTUKGWLPJLEJ-UHFFFAOYSA-N O=C(Nc1cc(Cl)cc(Cl)c1)C1=C(O)C(c2ccccc2)OC1=O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JKRIQNNJCFTRAF-UHFFFAOYSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CN(Cc2ccccc2)C1=O chembl_34 6.0 [] [] [] gram-positive +JKFKNCPODFBXRV-UHFFFAOYSA-N O=C(NC1CCCCC1)C1=C(O)C(CCc2ccccc2)NC1=O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +GDEJDXFNHSTNQW-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)C1=C(O)C(CCc2ccccc2)NC1=O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +MGOWFSPLAUIYQB-UHFFFAOYSA-N O=C(Nc1ccc(N2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O chembl_34 5.0 [] [] [] gram-positive +PINZJYQEHNHEHX-UHFFFAOYSA-N O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DAATYZFKUMYJPO-UHFFFAOYSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(Cc2ncc[nH]2)NC1=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KZOWEKTYNNICLE-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +AJMNLBKMFPNGME-UHFFFAOYSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(CCc2ccccc2)NC1=O chembl_34 5.0 [] [] [] gram-positive +RSYBGZDWNUKPIV-UHFFFAOYSA-N O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C(c2ccccc2)NC1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OGXDQPQWWBRNME-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1)C1=C(O)C(c2ccccc2)OC1=O chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NASNVJQXNXNDRG-LAQVPQCSSA-N O=C1C2Nc3ccccc3C2CC[C@@]12[C@@H](c1ccccc1)C1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OXZWFXSQRGRPHT-IMAXZDBOSA-N CN(C)c1ccc([C@H]2C3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23CCC2c4ccccc4NC2C3=O)cc1 chembl_34 4.0 4.0 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JFCPPVRBSYLSJJ-LAQVPQCSSA-N O=C1C2Nc3ccccc3C2CC[C@@]12[C@@H](c1ccc([N+](=O)[O-])cc1)C1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 4.0 4.0 gram-positive +RCVHDPWYXTVRFR-LAQVPQCSSA-N O=C1C2Nc3ccccc3C2CC[C@@]12[C@@H](c1ccc(Br)cc1)C1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 4.0 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IZTNHWMAUPLTML-LAQVPQCSSA-N O=C1C2Nc3ccccc3C2CC[C@@]12[C@@H](c1ccc(Cl)cc1)C1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 5.0 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PHOVRFFBNBIKQH-YZEVMKHRSA-N COc1ccc([C@H]2C3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23CCC2c4ccccc4NC2C3=O)cc1 chembl_34 4.0 5.0 4.5 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JFUBHBTZKIOMIU-YZEVMKHRSA-N Cc1ccc([C@H]2C3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23CCC2c4ccccc4NC2C3=O)cc1 chembl_34 4.0 4.0 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +TWFZGCMQGLPBSX-UHFFFAOYSA-N COC(=O)Nc1nc2ccccc2[nH]1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ITPYFRWLCXHEKA-NVQXNPDNSA-N CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-negative +PXRRWFYLCIAKPK-HOFKKMOUSA-N CCCCCCCCCCCCCC(=O)NCCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +JOHZKGSXAHGTGC-NVQXNPDNSA-N CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-negative +XHNSDAWJSWTRGO-NDEPHWFRSA-N CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +BPGCEWCMLZBBRV-QHCPKHFHSA-N CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +YGHFEWNUUXFCMW-QFIPXVFZSA-N CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1 chembl_34, spark 4.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-negative +UWTNKIQOJMCYQD-WWVPZDBJSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)OC(=O)[C@]1(C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(C)C)CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O chembl_34, spark 3.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SISFQEWYJPFZBT-PUPYBWJYSA-N CC/C=C/CC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +HYIOWSSTKOWVRT-XIUULHIQSA-N CCCC/C=C\CCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +PZTIIVZPTRFVCY-YZNIXAGQSA-N CCCCCCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +MRPORDILKIWPQN-CUBQBAPOSA-N CCCCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +RAEXCZJKEFOKAQ-RDPSFJRHSA-N CCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-negative +UMMCNYQXNUWVHG-AVRDEDQJSA-N CCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['N-acyl amines', 'Simple amide alkaloids'] ['Fatty amides', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides', 'Fatty acids'] gram-negative +LZUKSKDERQUMSH-KSSFIOAISA-N CCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JTGYFKYBWHYPEO-QJTIQMAKSA-N CCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +WLGSYOKBEDVHQB-XSKCQLPHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-n4cccn4)nc3)CO2)[C@]1(C)O chembl_34 7.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JYIKNQVWKBUSNH-WVDDFWQHSA-N CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 5.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +PIEUQSKUWLMALL-YABMTYFHSA-N CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 chembl_34 6.0 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FZMKKCQHDROFNI-UHFFFAOYSA-N Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RIOXQFHNBCKOKP-UHFFFAOYSA-N CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VYXSBFYARXAAKO-WTKGSRSZSA-N CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C.Cl chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] fungi +KQNZDYYTLMIZCT-KQPMLPITSA-N C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1 chembl_34 5.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +POQRLNVYEGDLGP-UHFFFAOYSA-N O=C(O)c1ccc(OCc2nc3ccccc3[nH]2)c(OCc2ccc(Cl)cc2Cl)c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DXIORKRGAWCDSD-RRLOGRGWSA-N NC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H]3OC4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4NC[C@H]2O3)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +PGBHMTALBVVCIT-VAXVPPBKSA-N NC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BWWVAEOLVKTZFQ-URWBGMNZSA-N CC1(C)S[C@@H]2[C@H](/N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O chembl_34 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WUTOEWBZXATWPJ-UHFFFAOYSA-L CCCC[N+](CCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.[Cl-].[Cl-] chembl_34 5.0 fungi +VYYLJIKXMXJHLY-UHFFFAOYSA-L CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)cc2)cc1.[Cl-].[Cl-] chembl_34 6.0 fungi +PQLXHQMOHUQAKB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C chembl_34, spark 4.0 6.0 fungi +OPAHEYNNJWPQPX-RCDICMHDSA-N C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34, coadd_03_01-02-2020 6.0 6.5 fungi +HTEVRIKKCSOLOA-AKGQNOEZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCn3cnc4cccnc43)C(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HMHANTFVNOFNNZ-CPFWMRGPSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UURAUHCOJAIIRQ-QGLSALSOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34, spark 6.0 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +STZYTFJPGGDRJD-NHUWBDDWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34, coadd_03_01-02-2020, spark 7.0 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +OKBVVJOGVLARMR-QSWIMTSFSA-N C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 chembl_34, spark 5.75 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VOAZJEPQLGBXGO-SDAWRPRTSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1 chembl_34, spark 6.0 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VGXINNLGSXHIDT-OCTFJCCRSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H]1NC(=O)[C@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)NC1=O chembl_34 4.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +MFAPEKVFQWZGND-XUFQXBJNSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)[C@@H](N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O chembl_34 4.5 4.0 [] [] [] gram-positive +MFAPEKVFQWZGND-SNHWRDITSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)[C@@H](N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)O chembl_34 4.5 4.5 [] [] [] gram-positive +MWRAGSMZZSVBLX-LLRJWNHLSA-N NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](N)C(=O)N[C@@H](COC(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)[C@H](O)[C@@H]1O chembl_34 4.0 4.0 [] [] [] gram-positive +TZSWNRWMRUSGGG-ZPYHWEBJSA-N NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]2NC(=O)[C@H](COC(=O)c3ccc(-c4ccccc4)cc3)NC2=O)[C@H](O)[C@@H]1O chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +MWRAGSMZZSVBLX-MXCCXLGKSA-N NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](N)C(=O)N[C@H](COC(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)[C@H](O)[C@@H]1O chembl_34 4.0 [] [] [] acid-fast +IROGPSFWRRSJEU-XCWYPKDZSA-N NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](N)C(=O)N[C@@H](CO)C(=O)O)[C@H](O)[C@@H]1O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +YLWOUYKFQKAWMC-UHFFFAOYSA-N O=C1C=CC(=O)N1CCCCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HYGJCMOQZIOUMR-UHFFFAOYSA-N O=C1C=CC(=O)N1CCCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YDGBGLKCFQULNS-UHFFFAOYSA-N O=C1C=CC(=O)N1CCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MKRBAPNEJMFMHU-UHFFFAOYSA-N O=C1C=CC(=O)N1Cc1ccccc1 chembl_34 5.0 [] [] [] fungi +HIDBROSJWZYGSZ-UHFFFAOYSA-N O=C1C=CC(=O)N1c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PVGZSQXEQPJJOZ-ATWPWFFJSA-N CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@H]3C[C@H](C3(C)C)[C@@]1(CCO)O2 chembl_34 5.0 ['Phloroglucinol-terpene hybrids'] ['Phloroglucinols'] ['Polyketides', 'Terpenoids'] gram-positive +HCYZEVXWZFESIN-UHFFFAOYSA-N c1ccc(NCc2ccco2)cc1 chembl_34 4.0 [] [] [] fungi +BJXLHKJBRORJJJ-UHFFFAOYSA-N c1ccc(NCc2cccnc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FTCFXBBBKDOQJA-UHFFFAOYSA-N c1ccc(NCc2ccccn2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HWOSDBJDFAJPFH-UHFFFAOYSA-N c1ccc(NCc2ccsc2)cc1 chembl_34 4.0 [] [] [] fungi +MBSFUJSQMBSJGI-UHFFFAOYSA-N Cc1ccc(NCc2ccoc2)cc1 chembl_34 4.0 [] [] [] fungi +SLQYLYZDAGTVRH-UHFFFAOYSA-N c1ccc(NCc2ccoc2)cc1 chembl_34 4.0 [] [] [] fungi +JINLZEVLCDJXOA-UHFFFAOYSA-N C=CCC(Nc1cc(C)cc(C)c1)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QMWXVFBZAPINLI-UHFFFAOYSA-N C=CCC(Nc1ccccc1)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SFFVQKQYOQWPHD-UHFFFAOYSA-N Oc1ccc(CNc2ccccc2)cc1 chembl_34 4.0 [] [] [] fungi +JQBCBNLHLZSPHS-UHFFFAOYSA-N Cc1cc(C)cc(NCc2ccncc2)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IRJVUOQNBSTXGA-UHFFFAOYSA-N c1ccc(NCc2ccncc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BHQOFWPBMQRCQK-UHFFFAOYSA-N Cc1ccc(NCc2ccco2)cc1 chembl_34 4.0 [] [] [] fungi +SATIMQUVKUHHRT-UHFFFAOYSA-N Clc1ccc(NCc2ccsc2)cc1 chembl_34 4.0 [] [] [] fungi +NOBLAMQSELKZSA-UHFFFAOYSA-N Clc1ccc(NCc2cccs2)cc1 chembl_34 4.0 [] [] [] fungi +ZQEGWGUGAZWBPY-UHFFFAOYSA-N N#CC(Nc1ccccc1)c1ccncc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NZULPZJFDLJJCJ-UHFFFAOYSA-N C=CCC(Nc1ccc(Cl)cc1)c1ccsc1 chembl_34 4.0 [] [] [] fungi +RFGXXMVJINSMBC-UHFFFAOYSA-N C=CCC(Nc1ccccc1)c1ccsc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HAHWAGZAARNHOJ-UHFFFAOYSA-N C=CCC(Nc1ccccc1)c1ccoc1 chembl_34 4.0 [] [] [] fungi +ZCECFTYILHLAEY-UHFFFAOYSA-N Cc1ccc(NCc2ccsc2)cc1 chembl_34 4.0 [] [] [] fungi +XOLWFGQYSFKMFU-UHFFFAOYSA-N COc1ccc(NCc2ccco2)cc1 chembl_34 4.0 [] [] ['Polyketides'] fungi +ROZOFHGATNCKQS-UHFFFAOYSA-N Fc1ccc(NCc2ccco2)cc1 chembl_34 4.0 [] [] [] fungi +MXMLHOVUQPAWQY-UHFFFAOYSA-N Cn1cccc1C(C#N)Nc1ccccc1 chembl_34 4.0 fungi +TYFFQAKYEXTMAK-UHFFFAOYSA-N N#CC(Nc1ccc(Cl)cc1)c1ccsc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OBMBLXFSAGAVLT-UHFFFAOYSA-N Cc1ccc(NC(C#N)c2ccsc2)cc1 chembl_34 4.0 fungi +BBZDHSKNNFBFKH-UHFFFAOYSA-N Cc1ccc(NCc2cccnc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GWPXWDSCQZHEAL-UHFFFAOYSA-N N#CC(Nc1ccccc1)c1ccsc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SGPSPSXJZYPPAA-UHFFFAOYSA-N N#CC(Nc1ccccc1)c1ccoc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +JMIUNQNWRIGJTM-UHFFFAOYSA-N N#CC(Nc1ccccc1)c1ccco1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QFUGSPCGDPQFBS-UHFFFAOYSA-N C=CCC(Nc1ccc(Cl)cc1)c1cccn1C chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZKWZROFNPIWWPG-UHFFFAOYSA-N Cn1cccc1CNc1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZMBKHINGKUHFKT-UHFFFAOYSA-N Cn1cccc1CNc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +RZQZGSOEWZEYCX-UHFFFAOYSA-N N#CC(Nc1ccccc1)c1cccs1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +IHTHUOOYPFYZQT-UHFFFAOYSA-N Cc1ccc(NCc2cccc(N)c2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WSMGRGOETNWHLY-UHFFFAOYSA-N O=[N+]([O-])c1cccc(NCc2ccncc2)c1 chembl_34 4.0 fungi +WZMHHCWZMYDIGZ-UHFFFAOYSA-N Ic1ccc(NCc2ccncc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GTGQMNBRBJUEAP-UHFFFAOYSA-N Clc1ccc(NCc2ccncc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YEJSALZRRXJDHB-UHFFFAOYSA-N Cc1ccc(NCc2ccncc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YVDMMMFTYYXJFL-UHFFFAOYSA-N O=[N+]([O-])c1cccc(NCc2ccccn2)c1 chembl_34 4.0 fungi +YTBLVBXSBZLAMI-UHFFFAOYSA-N Clc1ccc(NCc2ccoc2)cc1 chembl_34 4.0 [] [] [] fungi +GEIYJLOHUNFXGV-UHFFFAOYSA-N Clc1ccc(NCc2ccco2)cc1Cl chembl_34 4.0 [] [] [] fungi +DUXSRJPPSMEQMQ-UHFFFAOYSA-N Brc1ccc(NCc2ccco2)cc1 chembl_34 4.0 [] [] [] fungi +SORYCONFCUFJND-UHFFFAOYSA-N Clc1ccc(NCc2ccco2)cc1 chembl_34 4.0 [] [] [] fungi +BJJKPORLXIEOIO-UHFFFAOYSA-N Ic1ccc(NCc2cccnc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XSOCCXYTBWFZGI-UHFFFAOYSA-N Cc1cc(C)cc(NCc2ccccn2)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PEWBPPHGXOHTFF-UHFFFAOYSA-N Cc1cc(C)cc(NCc2cccnc2)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AAUWDJOTKWYMDS-UHFFFAOYSA-N Ic1ccc(NCc2ccccn2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YEGMMDVNUBJKDD-UHFFFAOYSA-N C=CCC(Nc1ccc(Cl)cc1)c1ccoc1 chembl_34 4.0 [] [] [] fungi +AXXHOCGONWPRDR-UHFFFAOYSA-N CN(C)c1ccc(CNc2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JGDYCWJEYUKUFX-UHFFFAOYSA-N C=CCC(Nc1ccc(Br)cc1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HSUWWVKJUOZVFH-UHFFFAOYSA-N C=CCC(Nc1ccc(OC)cc1)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HTBGEXWIKUTJID-UHFFFAOYSA-N C=CCC(Nc1ccc(C)cc1)c1cccs1 chembl_34 5.0 [] [] [] fungi +OCGSQXWJDWBJNR-UHFFFAOYSA-N C=CCC(Nc1ccccc1)c1cccs1 chembl_34 4.0 [] [] [] fungi +WRDZMZGYHVUYRU-UHFFFAOYSA-N COc1ccc(CNc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OLNPCHBSCLFHLF-UHFFFAOYSA-N O=[N+]([O-])c1cccc(NCc2cccnc2)c1 chembl_34 5.0 fungi +SNPCTRNIEQMBOG-UHFFFAOYSA-N Cc1ccc(NCc2ccccn2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PDNXNLGGICRAGY-UHFFFAOYSA-N Cc1ccc(NCc2cccs2)cc1 chembl_34 5.0 [] [] [] fungi +ANWYMZBJJIACHU-UHFFFAOYSA-N c1ccc(NCc2cccs2)cc1 chembl_34 5.0 [] [] [] fungi +ZKZZGCGHILLGHW-OGECVYJCSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +LOHVBOYFJHWVRN-SENQOKIOSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4[nH]ccc43)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 6.0 6.0 gram-positive +IQYOPZPMNXMYTE-ZWQQDXBFSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3nc(N)n4C3CCNCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 6.0 6.0 gram-positive +UXWIYJPTGFCBGA-ZRFJVPKFSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3nc(N)n4[C@H]3CCNC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 5.5 6.0 gram-negative +CXBKCXVDSYZYGA-WAJIKOMBSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3nc(N)n4CCNCCO)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 5.5 6.0 gram-negative +FGFSBGIYZIHLOR-LSKIOLBUSA-N C[C@H](N)CCn1c(N)nc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 6.0 6.0 gram-positive +KIBICZDCTFCPDY-BQMWMBEBSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(NC4CNC4)cc3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 5.5 6.0 gram-negative +PFQILZNFUGSDCL-PQAUQNFPSA-N CNCCNc1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c4nc(N)sc4Cl)[C@H]3SC2)cc1 chembl_34 5.0 6.0 gram-negative +VJHNGAFKZNZVTF-HCLTUXRPSA-N CNCCCc1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c4nc(N)sc4Cl)[C@H]3SC2)cc1 chembl_34 5.0 6.0 gram-negative +DMCIJFKWLARVHX-WQEPRFNBSA-N CNCCn1c(N)nc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)ccc21 chembl_34 5.0 6.0 gram-negative +DPZOMRVFEHLQSU-WAJIKOMBSA-N CNCCCn1c(N)nc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 6.0 6.0 gram-positive +FVLVFMTURSYDIW-GNRRVYMZSA-N CNCCCn1c(N)cc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +ZZNCSASBSNLTNR-SHKRKACSSA-N CNCCn1ccc2c[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)ccc21 chembl_34 5.0 6.0 gram-negative +SAWMUSSVPWDYAI-WEOOJCMSSA-N CNCCn1nnc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +GWEXIALIFQNROH-GSHKUKMTSA-N CNCCn1ncc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.0 6.0 gram-negative +RWKBFTUJVPKYNG-GSHKUKMTSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCNS(N)(=O)=O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 6.0 6.0 gram-positive +QGAGINZAJAFQQL-FYMKGFMKSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCNC(N)=O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 5.0 6.0 gram-negative +TVFSBPYTPZAZQU-BEBYHIBPSA-N COC(=O)NCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.0 6.0 gram-negative +MFMMGCABOPJGKO-XUGXFUNTSA-N CC(=O)NCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.0 6.0 gram-negative +KHIJUHYMYTZKPL-GSHKUKMTSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCOC(N)=O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 6.0 6.0 gram-positive +HVNPZSKXUXIVKH-RUYKJSAWSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CC(N)=O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 6.0 6.0 gram-positive +PPPZWJMMQOVUBB-SBLKTFAYSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CC(=O)O)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 5.0 6.0 gram-negative +YHAYBGADCLYBFN-IGAIAZIGSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4CCO)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 5.5 6.0 gram-negative +QVWIMLWYXOJEHK-SHKRKACSSA-N CNCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 5.5 6.0 gram-negative +PEUIUNDJINBMGF-QYKPFYJDSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3ccn4C)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 6.0 6.0 gram-positive +AIRDWQCPEWVWDF-QEAREZSWSA-N Cn1c(N)c(CCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.O=S(=O)([O-])O chembl_34 6.0 gram-negative +ZUDLGKOSFNRQKN-RUBGNBDQSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1nsc(N)n1)C(=O)O.Cl chembl_34 5.5 gram-negative +VTFNARBHCRVCNH-IMFWVFAXSA-N CCCc1c[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4nsc(N)n4)[C@H]3SC2)n(C)c1N chembl_34 6.0 gram-negative +FXIUIUJGPWJBLF-SARAIAIISA-N Cn1c(CCN)cc[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1.O=S(=O)(O)O chembl_34 6.0 gram-negative +CFOACADOBQTTCX-XUJDNNRQSA-N Cn1c(N)c(CCCCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 chembl_34 6.0 gram-negative +BIDZVEFAJIPSMS-IRSMLZKGSA-N Cn1c(N)c(CCCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 chembl_34 6.0 gram-negative +AOIZTISLFXXMNK-IVNFECSRSA-N Cn1c(N)c(CN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 chembl_34 6.0 gram-negative +YROIZIBABZTBKB-HUEFSNGSSA-N Cn1c(N)c(N)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 chembl_34 5.5 gram-negative +PAMTUKFXWYOBQE-UHFFFAOYSA-N O=C1CSC(Nc2nccs2)=N1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +MEFREHLVGWIZPE-NTMALXAHSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1ccccc1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +OLCHTIJXNVKOCF-YFHOEESVSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc(O)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +VFGDMNZKSPCGCZ-FLIBITNWSA-N COc1ccc(/C=C2\S/C(=N/c3nccs3)NC2=O)cc1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +XBGLQWFAIIJBCT-XFFZJAGNSA-N COc1cc(/C=C2\S/C(=N/c3nccs3)NC2=O)ccc1O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +SDFQSQCZKVSPRQ-YFHOEESVSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1ccccc1[N+](=O)[O-] chembl_34 5.0 6.0 gram-negative +ROICXAVNWHDJPT-YFHOEESVSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc([N+](=O)[O-])c1 chembl_34 5.0 6.0 gram-negative +MINTVBBMBYDMCN-YFHOEESVSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 7.0 gram-negative +GVUBHGTVRUVUNG-YFHOEESVSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1ccccc1Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +QPGXXGLZTQLNRT-YFHOEESVSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(Cl)c1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +ABZKRIMFSCMKFI-YFHOEESVSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc(Cl)cc1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +VNFYMOISSUSNMQ-UHFFFAOYSA-N O=C1CS/C(=N/c2nc3ccccc3s2)N1 chembl_34 5.0 6.0 4.0 [] [] ['Alkaloids'] gram-negative +RFMSDYROYWEHJQ-ZROIWOOFSA-N O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc(O)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NLWNNVRLHHHKAK-DHDCSXOGSA-N COc1cc(/C=C2\S/C(=N/c3nc4ccccc4s3)NC2=O)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JYMZMJPXMAFCPA-ZROIWOOFSA-N O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1[N+](=O)[O-] chembl_34 5.0 6.0 gram-negative +JWLRMBKRMUREIB-ZROIWOOFSA-N O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1cccc([N+](=O)[O-])c1 chembl_34 6.0 6.0 gram-positive +PUFLXTPEEIWEIM-ZROIWOOFSA-N O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +PLFJMTKUJWPCGG-ZROIWOOFSA-N O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 gram-positive +YNUXWCWNPLSEDU-UHFFFAOYSA-N O=C1CS/C(=N\c2nsc3ccccc23)N1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +CPSYCWALYFIJTB-ZROIWOOFSA-N O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HHOXSOKWGURWFL-ZROIWOOFSA-N O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KXBLZBZSMUAGFG-ZROIWOOFSA-N O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 gram-positive +MMZXDPNMTRDDJM-ZROIWOOFSA-N O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1cccc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YDBTWNSZSNEURJ-ZROIWOOFSA-N O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1cccc([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +MUIMJLNASYOVTN-UHFFFAOYSA-N Cc1c(C(=O)CBr)c(C(=O)Nc2ccccc2)nn1-c1ccccc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DWUHGPPFFABTIY-RLWZQHMASA-N C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3 chembl_34 6.0 5.5 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CSOMAHTTWTVBFL-RRSCQWGLSA-N CC12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)C3[C@H](CC1C4)O2 chembl_34 6.0 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NNZDBCPMOOEFTE-UHFFFAOYSA-N CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +CFJFLGFKZVSNPA-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 6.0 gram-negative +NBAKJSFARXQMEE-GDBMZVCRSA-N CC(C)(C)[C@@H]1NC(=O)[C@@H](CC(=O)NO)CCCCCCCCCNC1=O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +XISKMNBBUQQBBE-SWFQZPKUSA-N C/C=C1/CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C/C7=C/C chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SHSISVOIQZYVQR-AFMDSPMNSA-N COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c(ccc(O)c3CC=C(C)C)[C@@H]1CO2 chembl_34 4.0 4.0 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QOXFATMGLMTFHP-HFSMHLIXSA-N COc1ccc2c(c1)OC[C@@]1(O)c3ccc4c(c3O[C@@H]21)C[C@H](O)C(C)(C)O4 chembl_34 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LQHKFMYWTKORCE-QFIPXVFZSA-N CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O chembl_34 4.5 4.0 ['Flavanones', 'Isoflavanones'] ['Isoflavonoids', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BMIMEYWWZBBDCM-QHCPKHFHSA-N CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VVMGZVYQOSAGQE-SKEGJRNISA-N COC(=O)C[C@@]1(C)C(C(C)(C)C(=O)OC)CC[C@@]2(C)C3=CC[C@@]4(C(=O)O)CCC(C)(C)CC4[C@]3(C)CCC12 chembl_34 6.0 ['Taraxerane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +MMZDNZVHSDTPNB-KMWDOKHFSA-N CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H](O)[C@](C)(O)[C@H]2C1 chembl_34 6.0 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +CJUNXUOKDZNOLO-GZPNCSACSA-N CC(=O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C chembl_34 5.0 ['Megastigmanes'] ['Apocarotenoids'] ['Terpenoids'] gram-positive +MOHJSPJKJDRDEE-UHFFFAOYSA-N O=C(c1cc(Br)c(O)c(Br)c1)c1nccc2c1[nH]c1ccc(Br)cc12 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DISBVDLVVUJENS-UHFFFAOYSA-N O=C(c1ccc(O)cc1)c1nccc2c1[nH]c1ccccc12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AEXFJGQPZSMAKD-UHFFFAOYSA-N O=C(c1ccc(O)c(Br)c1)c1nccc2c1[nH]c1ccc(Br)cc12 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DIVWQABXFSWTEF-YTGAITGWSA-N Cl.O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +INFWNSWURGLZNM-KMPOCRCSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CC2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FMHQJXGMLMSMLC-WBUYAQKGSA-N CC[C@]1(C)C[C@@H](OC(=O)CSc2nnc(N)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] [] [] gram-positive +JDJBGDJTWVWKGG-LWNGTADOSA-N CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCCC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O chembl_34 7.0 7.0 [] [] [] gram-positive +ZTEWLMFCJAVOKT-XNHAQVEGSA-N CCCC[C@H]1CN[C@@H]1C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)[C@H](C)Cl chembl_34 7.0 7.0 [] [] [] gram-positive +WXXSLCUWLQKWJG-QJRLSEIZSA-N CCCC[C@H]1CN(CCO)[C@@H]1C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)[C@H](C)Cl chembl_34 6.5 6.0 [] [] [] gram-positive +FSNHRYGTEANCBQ-BJRPGJRBSA-N CCCC[C@H]1CN(C)[C@@H]1C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)[C@H](C)Cl chembl_34 6.0 7.0 [] [] [] gram-negative +ZRFLECCTJLQRPR-ARTRGHOGSA-N CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCC(F)F)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 6.0 [] [] [] gram-positive +XDLPJKNAUSHXKC-WJQWLDNSSA-N CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +XLNNBHCKTXTCIT-LWNGTADOSA-N CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCC2CCC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +DLAQIAJMZQHRBS-RGPITTBFSA-N CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCCC2CCC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O chembl_34 7.5 7.0 [] [] [] gram-positive +OCNIGBIKASAIRC-BJRPGJRBSA-N CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCC(C)C)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 6.0 [] [] [] gram-positive +JPOPDFDIUYRCJS-BJRPGJRBSA-N CCCCC[C@H]1CN[C@@H]1C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)[C@H](C)Cl chembl_34 7.0 7.0 [] [] [] gram-positive +UWDLWNHQTLHWAL-QMMJTCGKSA-N CCC[C@H]1CN[C@@H]1C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O)[C@H](C)Cl chembl_34 6.0 6.0 [] [] [] gram-positive +ICLQODHOJUDQPS-ALHMESIBSA-N CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UJDLUMCNDPKJME-WTPYQEHOSA-N CC(C)CCOc1ccc(NC(=S)NC2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UJDLUMCNDPKJME-IUOOZAAYSA-N CC(C)CCOc1ccc(NC(=S)NC2O[C@H](CO)[C@H](O)[C@H]2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UJDLUMCNDPKJME-SLCRAUQTSA-N CC(C)CCOc1ccc(NC(=S)NC2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UJDLUMCNDPKJME-JZWPEALZSA-N CC(C)CCOc1ccc(NC(=S)NC2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BBJSXPTUCMCCDW-ABQZPDIRSA-N C[C@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl chembl_34 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-positive +BBJSXPTUCMCCDW-NSRRCIKGSA-N C[C@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl chembl_34 5.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-positive +BEXGOTNIWIFUOJ-NBBPKZIFSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BEXGOTNIWIFUOJ-LNHMUFFHSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VXERZPHOYSEREA-ABQZPDIRSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl chembl_34 5.0 4.5 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-positive +VXERZPHOYSEREA-NSRRCIKGSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl chembl_34 5.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-positive +BMYLVAQDVPYKTF-KXUROECJSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl chembl_34 5.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +BMYLVAQDVPYKTF-JSTGKKPZSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl chembl_34 6.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +URWIPXFZWLSCMW-BTISEVOTSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl chembl_34 5.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +URWIPXFZWLSCMW-VWGLFABXSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl chembl_34 6.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +LJNASVNJBBWPLB-AWGZERRHSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl chembl_34 5.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +ITDABHADEULXCQ-AWGZERRHSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SVBLMEPYJHSLGV-QLBLIEBXSA-N CC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(N)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +GAOZTHIDHYLHMS-KEOBGNEYSA-N CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1 chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +MQCMKFXBCUBQOU-KIHZJQHZSA-N CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)OCCN4CCOCC4)O3)O2)O1 chembl_34 5.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +HLUYPRXUNNGWMF-YKMWAMHNSA-N CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)OCCOCCOCCOC)O3)O2)O1 chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +UOQQTVZACBYMFU-DEVYOPMXSA-N C=CCOC(=O)[C@@H](C)[C@H](OC)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CC)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +CJLAADMYPCRPJE-ZKCJYDMVSA-M CCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.[Na+] chembl_34 7.0 fungi +XMUCUGFBEQJWIS-DSBLSAOASA-M CCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)s2)cc1.[Na+] chembl_34 6.5 fungi +SFNPJZNSSHOZRK-PMRBFUPTSA-M CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)on2)cc1.[Na+] chembl_34 6.5 fungi +KOOAFHGJVIVFMZ-PMRBFUPTSA-M CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1.[Na+] chembl_34 6.5 fungi +CSHZDGXXEVMWPG-HXILEDDVSA-M CCCCCOc1ccc(-c2nc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)cs2)cc1.[Na+] chembl_34 6.0 fungi +LJBILBAJHVDYTP-MSNIGTROSA-M CCCCCCOc1ccc(C2CCN(c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)CC2)cc1.[Na+] chembl_34 6.5 fungi +NVNBOSVIYCISDY-NZPJHACWSA-M CCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cn3)CC2)cc1.[Na+] chembl_34 6.5 fungi +YZTXBJLWDLXIMR-XDIKLYQYSA-M CCCCCCOc1ccc(N2CCN(c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)CC2)cc1.[Na+] chembl_34 6.5 fungi +JMAHLBZIVSOYKZ-ASQLYPOUSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YKWWXNXPUUPMCZ-LFBHPLOKSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(N3C[C@H](N)C[C@H](N)C3)c(Cl)c(Nc3ccc(NC(=O)C4=CN(C5CC5)C5C=C(N6CCNCC6)C(F)=CC5C4=O)cc3)c2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GCFSFFQBSAAHSX-IGDLELKWSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(N3C[C@H](N)C[C@H](N)C3)c3[nH]c(Nc4ccc(NC(=O)c5ccc6cccnc6c5O)cc4)nc3n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +TTYHBNUKLQHHRP-ZWYVCLANSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(N3C[C@H](N)C[C@H](N)C3)c3[nH]c(Nc4ccc(NC(=O)c5cnc6ccccc6c5O)cc4)nc3n2)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +PDRYCRBKKNQSAK-FZPKMPHISA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc3nc(Nc4ccc(NC(=O)c5ccc6ccccc6c5O)cc4)nc(N4C[C@H](N)C[C@H](N)C4)c3[nH]2)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +GKCBEVINGZWWCW-FZPKMPHISA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(N3C[C@H](N)C[C@H](N)C3)c(Cl)c(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)c2Cl)C1 chembl_34 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ZABBSTSJCXOBRC-LANKVCEPSA-N Cl.N[C@@H]1C[C@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.5 [] [] [] gram-negative +HAUYFSKCCRQAHL-LANKVCEPSA-N Cl.N[C@@H]1C[C@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)c2)C1 chembl_34 5.0 [] [] [] gram-negative +RLYZOOMLRORWDA-ASQLYPOUSA-N Cl.N[C@@H]1C[C@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)cc(N3C[C@H](N)C[C@H](N)C3)c2)C1 chembl_34 6.0 [] [] [] gram-negative +VYXAIFMBCUTMKW-FZPKMPHISA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GCVAQHVJAYNCTK-NRDKKTCLSA-N CCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2cnc(N3CCNCC3)nc21.Cl chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +KVMGJWDEXQUXSQ-LANKVCEPSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cn(C5CC5)c5cc(N6CCNCC6)c(F)cc5c4=O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +JAODNHXACAGUNN-FZPKMPHISA-N CCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2ccc(C)nc21.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OVXDKGJTQPMRSW-IGDLELKWSA-N CCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2cc3c(cc21)OCO3.Cl chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +DMVHZBQKZLFPHK-DWAXNLSMSA-N CC1COc2c(N3CCNCC3)c(F)cc3c(=O)c(C(=O)Nc4ccc(Nc5nc(N6C[C@H](N)C[C@H](N)C6)nc(N6C[C@H](N)C[C@H](N)C6)n5)cc4)cn1c23.Cl chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +NVKXCYXSDGNWJF-HHUWWSNMSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cc(Cl)cnc4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +TYKBFMSKYDXMIQ-NDJDMYCYSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cc(Cl)ccc4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RYJJSOQOPRNIFL-HHUWWSNMSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cccnc4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +NDWIPGSVIZNCPA-HHUWWSNMSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ncccc4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GCNZPZZIHGYIAD-NDJDMYCYSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccccc4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FKWMKSONJNBMOM-IGNMZOCRSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cnc5ccccc5c4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +XJWJXRJSAVQBOS-IGNMZOCRSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cnc5ccccc5c4O)c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +DXTRYHWYTOMHEN-ZWYVCLANSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cnc5ccccc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +ZJRRSGJZGDQNNJ-IGDLELKWSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5cccnc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +GUIXCXDJRKDMJR-LANKVCEPSA-N CCn1cc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](N)C[C@H](N)C4)n3)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl chembl_34 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ONLFKRVUUWASTG-NRDKKTCLSA-N Cl.N[C@@H]1C[C@H](N)CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 [] [] [] gram-negative +TWVAHRLUPPZNOM-YACYNTSGSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(Nc4nc(N5C[C@H](N)C[C@H](N)C5)nc(N5C[C@H](N)C[C@H](N)C5)n4)cc2)cn3C2CC2)CC1.Cl chembl_34 5.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +KLCCFVFOKOADLE-UHFFFAOYSA-N CCSCCSc1nnc(-c2ccc([N+](=O)[O-])s2)s1 chembl_34 4.0 4.0 4.0 fungi +PENCUOAPRACPFH-UHFFFAOYSA-N CCS(=O)(=O)CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 chembl_34 4.0 4.0 4.0 fungi +HASBKPPMZWUQPQ-UHFFFAOYSA-N CCS(=O)(=O)CCSc1nnc(-c2cccc([N+](=O)[O-])c2)s1 chembl_34 4.0 4.0 4.0 fungi +IXFXCVLTFRQPOQ-UHFFFAOYSA-N CCS(=O)(=O)CCSc1nnc(-c2ccccc2[N+](=O)[O-])s1 chembl_34 4.0 4.0 4.0 fungi +WJZYJSDJJVZPRS-UHFFFAOYSA-N CCS(=O)(=O)CCSc1nnc(-c2ncc([N+](=O)[O-])n2C)s1 chembl_34 4.0 4.0 4.0 fungi +HPJGJWJXBWOIKC-UHFFFAOYSA-N CCS(=O)(=O)CCSc1nnc(-c2ccc([N+](=O)[O-])o2)s1 chembl_34 4.0 4.0 4.0 fungi +HEISHJXFNLGQHP-UHFFFAOYSA-N CCS(=O)(=O)CCSc1nnc(-c2ccc([N+](=O)[O-])s2)s1 chembl_34 4.0 4.0 4.0 fungi +IPMIYNPFCANGBW-UHFFFAOYSA-N CCSCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 chembl_34 4.0 4.0 4.0 fungi +MFVNDTJEOYOUPX-UHFFFAOYSA-N CCSCCSc1nnc(-c2cccc([N+](=O)[O-])c2)s1 chembl_34 4.0 4.0 4.0 fungi +AIFLVCFALOPDMI-UHFFFAOYSA-N CCSCCSc1nnc(-c2ccccc2[N+](=O)[O-])s1 chembl_34 4.0 4.0 4.0 fungi +FHKXDNAUJGGFJW-UHFFFAOYSA-N CCSCCSc1nnc(-c2ncc([N+](=O)[O-])n2C)s1 chembl_34 4.0 4.0 4.0 fungi +UFEFCWMZKLJDDY-UHFFFAOYSA-N CCSCCSc1nnc(-c2ccc([N+](=O)[O-])o2)s1 chembl_34 4.0 4.0 4.0 fungi +OYLMWOTWWNLJDR-UHFFFAOYSA-N O=Cc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CQPRHEXCEDEGFM-UHFFFAOYSA-N O=C(CN1CCCCC1)Nc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +CSJHAJDJDVOIIA-UHFFFAOYSA-N CNCC(=O)Nc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ORHJMONBJOVDSX-NPOXMTQOSA-N C[C@@H]1COC[C@H](C)N1Cc1ccc(C(=O)Nc2ccc(-c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)cn2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +WECNWUSUXVLYLK-UHFFFAOYSA-N O=C(Nc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1)c1ccc(CN2CCCCC2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +FHKUWBFPCLSVBF-UHFFFAOYSA-N CCN(CC)Cc1ccc(C(=O)Nc2ccc(-c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)cn2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +NPJSMUKPVBPJHZ-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccc(-c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)cn2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +OTIPFLQXBHFMTN-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2ccc(-c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)cn2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +ARYKQBQGPUGZJW-UHFFFAOYSA-N CCNc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +CYMPSKUGJPDIJB-UHFFFAOYSA-N Oc1ccc(CNc2ccc(-c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)cn2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +ICPARACUFIJBAS-UHFFFAOYSA-N Oc1ccccc1CNc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +STEIVTMNAZJBGV-UHFFFAOYSA-N Nc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +PHTTXEWJAVGJAX-AVKPKNPASA-N C[C@@H]1COC[C@H](C)N1Cc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +PBESZTAIADZLFM-UHFFFAOYSA-N Cc1cccc(C(=O)Nc2ccc(-c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)cn2)c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +WMOZWENEBSQTRU-UHFFFAOYSA-N O=C(CCl)Nc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +XWLZINMZKFXHEP-UHFFFAOYSA-N OC(COc1ccc(-c2ccc(NCc3cccc(Cl)c3)nc2)cc1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZKYSYBHEYRTTKD-UHFFFAOYSA-N OC(COc1ccc(-c2ccc(CNc3cccc(Cl)c3)cc2)cc1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VHILIUBJTSCULR-UHFFFAOYSA-N CCNCc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BGXUDHHWZOVVQE-UHFFFAOYSA-N CN(C)Cc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +OMINASKMSNCOJO-UHFFFAOYSA-N CNCc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +VTHQGNPMGQTTFK-UHFFFAOYSA-N CCCCCCCNc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +GAHOZHWSNQVRFB-UHFFFAOYSA-N OC(COc1ccc(-c2ccc(NCc3ccccc3)nc2)cc1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +ORVWUDNYQLCOBX-UHFFFAOYSA-N CN(Cc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +IQONGTWJJKZIDX-UHFFFAOYSA-N O=C(CN1CCNCC1)Nc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KHXIBYDWGCHYPP-UHFFFAOYSA-N O=C(Nc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cn1)c1ccc(CCl)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +UMEKDVNCAQOCPL-UHFFFAOYSA-N ONCc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KRNRBOYZBFJMBH-UHFFFAOYSA-N OCc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GPEGJNMQIZITBH-UHFFFAOYSA-N OCCNCc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FSUSFVCMFRSLFV-UHFFFAOYSA-N CC(C)NCc1ccc(-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UHZQGNFLFNZCMB-UHFFFAOYSA-N O=C(O)c1ccc(NCc2ccc(-c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)cc2)cc1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NOCOHMWGLHWBFS-UHFFFAOYSA-N O=c1cc(OCc2ccccc2)ccn1Cc1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SWMMVOWRXYCYAS-CPXFKDSYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4cncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +INFWNSWURGLZNM-IKOGOXBZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RNNGPGYWIUZJDJ-IKOGOXBZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCOCC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CNXHEQHOEQDSHA-IKOGOXBZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCCC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AJIQIJCCQNOOBE-MPUJISRVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N(C)C)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +OOYGHZCJVOOGHG-MXILXYEXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(NC)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +LWWAJTSZCOSLRP-VWIUTYTPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +LTKOJOUIQCTAKU-RAPYFJDJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)/C=C/n3cnc4cnc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZPGYRAWDNDXGJW-UIVSJJTBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCCn3cnc4cnc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +RAGPZZZPOPSABG-IPVZGDFQSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4cnc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +MSWJLFSRZSMLCG-MTFRHJBUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +CZOSMLAADLGXPW-IZLFNJJCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)Cn3cnc4cncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +WIISOZACJCMJFL-CPXFKDSYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4ncncc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +FMHQJXGMLMSMLC-JMKPYKCUSA-N CC[C@]1(C)C[C@@H](OC(=O)CSc2nnc(N)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 6.5 [] [] [] gram-negative +IAEFATRWBSCRLB-RJAIXHSESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC(NC)C5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GDOFPYYXZIOWLF-WVNGEPFGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC(N)C5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +XIXPKFJIYMLEKN-RZAIYZPLSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(CNC)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +VVPIECFYLDPACW-VZGQBTBUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(CNC)C5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +CAPRCQDSTLSUNM-LWFVVUICSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(CN)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +BXJAEIKBDWYZJY-GPGBFRJKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(CN)C5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +RWRUHZVYWVXQBQ-VZGQBTBUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(N(C)C)C5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KQJSFDHNJJFQLT-LWFVVUICSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(NC)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +XDMFEJCGNZKHRA-GPGBFRJKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(NC)C5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +KTBLZPJJVCAROA-PDHDGITESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.5 6.5 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +KTBLZPJJVCAROA-NHBMYWAASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)CC2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +KTBLZPJJVCAROA-SNWBVGTISA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +UZKJVPGIWWOFGV-XRNGSRRJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XEZHOXDPHUIUDP-WWCRHKDRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(N(C)C)CC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OIOHKXXAISSJGE-WQPRNJIRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(NC)CC5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +NVTLNJYUKDZMAB-ZSVHYZOWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(NC)CC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FLOOOUXHWBLVDQ-LWFVVUICSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCCC(N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +GUSNFHPPIUFXEV-GPGBFRJKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCCC(N)C5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 [] ['Diterpenoids'] ['Alkaloids', 'Terpenoids'] gram-positive +OIUBMHSQGLOIER-JYSLFDEGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(N)CC5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.0 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +CGZARFMQQHFXTE-QDIPISNJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(N)CC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XDRIQOQICQOMMW-BIGAQUAZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNC(C)C5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IWJXMZBDAADSKO-VXCRDYNVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCN(C)CC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MFGYJPDYHLKMME-ZSZMBEGGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VQJQJCKVOGLTOH-UHFFFAOYSA-N CC(=O)C1=C(O)C(C)(CC=C(C)C)C(O)=C(Cc2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)C1=O chembl_34 6.0 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +WWTZMJRKACJQRR-UHFFFAOYSA-N CC(=O)C1=C(O)C(C)(CC=C(C)C)C(O)=C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)C1=O chembl_34 6.0 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +LACABBHUBUCHAU-UHFFFAOYSA-N CC(=O)C1=C(O)C(C)(CC=C(C)C)C(O)=C(Cc2c(OCC=C(C)C)cc(O)c(C(C)=O)c2O)C1=O chembl_34 6.5 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +QDEXSBYEIYRPIT-UHFFFAOYSA-N CC(=O)C1=C(O)C(C)(CC=C(C)C)C(O)=C(Cc2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)C=C3)C1=O chembl_34 6.5 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +LOCMLXSTDCXZFJ-YHELAOLJSA-N CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +RKJCLPSFLUKWQY-UHFFFAOYSA-N COC1=C(OC)C(=O)c2c(O)c3c(c(O)c2C1=O)OCO3 chembl_34 4.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +PDAKXMIQFUHWQC-JTQLQIEISA-N COC1=CC(=O)C([C@@H]2COc3cc(O)ccc3C2)=CC1=O chembl_34, spark 5.5 5.0 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XTAGXYXCZYACHC-UHFFFAOYSA-N COC1=CC(=O)C(c2coc3cc(O)cc(O)c3c2=O)=CC1=O chembl_34, spark 4.0 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XRVFNNUXNVWYTI-NSHDSACASA-N COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1 chembl_34 4.0 4.0 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NUNFZNIXYWTZMW-UHFFFAOYSA-N COc1ccc(C2COc3cc(O)ccc3C2)c(OC)c1O chembl_34, spark 4.0 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HKQYGTCOTHHOMP-UHFFFAOYSA-N COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 chembl_34, spark 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KIVUUVOREYMMFE-UHFFFAOYSA-N c1ccc2c(c1)-c1nccc3ccnc-2c13 chembl_34 6.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +BTXSROVNGICYFE-ZDUSSCGKSA-N CC(C)=CCC[C@H](C)c1ccc(C)cc1O chembl_34 5.0 5.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +TYUONEYWBLIYDF-LBPRGKRZSA-N Cc1ccc([C@@H](C)CCCC(C)(C)O)c(O)c1 chembl_34 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +AZJUJOFIHHNCSV-KCQAQPDRSA-N CC1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12 chembl_34, spark 4.5 4.0 5.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +QGMWDUUHVVLHNP-AEGPPILISA-N CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@]2(O)C=O chembl_34 5.0 ['Coloratane sesquiterpenoids', 'Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +FTAWFMYQSHJCLA-DLKVLKDVSA-N C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1(C)C chembl_34 5.0 ['Coloratane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +VNONINPVFQTJOC-ZGXDEBHDSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.5 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +OZIHYFWYFUSXIS-HDDFSWBLSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +VOMDIEGPEURZJO-UHFFFAOYSA-N CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 4.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +NEZONWMXZKDMKF-SNVBAGLBSA-N CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 4.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +MBXJCHZRHROMQA-YVDMJPQFSA-N C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@](CO)(C(=O)OC)[C@@H]1CC2 chembl_34 5.0 5.5 4.0 ['Aspidosperma type', 'Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WDRFFJWBUDTUCA-UHFFFAOYSA-N CC(=O)O.CC(=O)O.NC(=N\CCCCCC/N=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1 chembl_34 7.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XIWFQDBQMCDYJT-UHFFFAOYSA-M CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-] chembl_34 6.0 5.0 6.0 fungi +ZSCRTFONTNMQBL-NTUHNPAUSA-N CC(C)=CCC/C(C)=C/Cc1cc(O)ccc1O chembl_34 4.0 4.0 5.0 ['Merosesquiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] fungi +CEZCHPFUKBTQGN-UHFFFAOYSA-N CC(C)=CCCC1(C)C=Cc2cc(O)ccc2O1 chembl_34 4.0 5.0 ['Meroterpenoids with bridged ring'] ['Meroterpenoids'] ['Terpenoids'] acid-fast +JZBHUVGJBWDUSA-WIXLDOGYSA-N COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KXXZLMLLYMPYJE-UHFFFAOYSA-N COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 chembl_34 4.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] fungi +QULPQWKDDOBIOC-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc(OC)c1OC chembl_34 5.0 5.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MJQYLJQAKPFSAI-HBFSDRIKSA-N CC(C)c1cc2c(cc1O)[C@@]1(C)C(=O)CCC(C)(C)[C@@H]1[C@H](O)C2=O chembl_34 5.0 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JICKNLHEJNAPNI-FIWHBWSRSA-N CC(C)C1=C(O)C(=O)C2=C(C=CC3(O)C(C)(C)CCC[C@]23C)C1=O chembl_34 4.0 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KVTOPOITUALWOF-AZUAARDMSA-N CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2=O chembl_34 4.5 ['Abietane diterpenoids', 'Secoabietane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DQTNTDDGCXHSBH-FXAWDEMLSA-N CC(C)(O)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O chembl_34 4.0 4.0 ['Abietane diterpenoids', 'Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CRJHOCWYQXGNFV-FXAWDEMLSA-N CC(C)c1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C=C2 chembl_34 4.0 ['Abietane diterpenoids', 'Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JPJWIAYMFHOJRY-YWZLYKJASA-N C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZCSPQXGZOGRGDG-LQJIQPLVSA-N C=C(CC(=O)O)C(=O)C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CFCMMYICHMLDCC-RMIBZTJPSA-N CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O chembl_34 5.0 5.0 7.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] fungi +LXNOXMXZWPALFI-ZHACJKMWSA-N CC/C=C/C(CC)CC(C)CC1(CC)C=C(CC)C(CC(=O)O)OO1 chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +PGURXSLSPSOJSS-UHFFFAOYSA-N CCCCC(CC)CC(C)CC1(CC)C=C(CC)C(CC(=O)O)OO1 chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +VPRHEJGLNUDEEH-LWILDLIXSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=CC3=O)[C@@H](C)CC[C@]12C chembl_34, spark 6.0 4.5 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LIBLOJFUIMXLIF-FEHMIHBQSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N)C3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KLKKCYLRGDKDCZ-RKTMXUFFSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N)=CC3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IVKXCFKRBRWRDF-ABNZPVONSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N[C@@H](C)C(=O)O)=CC3=O)[C@@H](C)CC[C@]12C chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SSJHLRUARYSLSQ-CGTIXMSYSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)=CC3=O)[C@@H](C)CC[C@]12C chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IBZDUPSQSSSUCD-KAKWDZKRSA-N CC1=CCC[C@H]2[C@](C)(Cc3cc(=O)c4[nH]c5ncnc6ncn(c=4c3=O)c65)[C@@H](C)CC[C@]12C chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FCPVYOBCFFNJFS-LQDWTQKMSA-M CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 6.0 6.0 gram-positive +RQEBMLJSOUMSIH-FEHMIHBQSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(O)C3=O)[C@@H](C)CC[C@]12C chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +QALBXSHCQOFDPS-APQCTARYSA-N CC(=O)Oc1c(O)ccc(O)c1C[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12 chembl_34 5.0 [] ['Meroterpenoids'] ['Terpenoids'] fungi +VANVRUQTXGDQDJ-NUATZEMDSA-N CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(O)C3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +USHAYNWHSSDBMV-MNLQOCKTSA-N CC(C)[C@H]1C(=O)CC2(C)C3C(C=O)=CC[C@@H]2[C@H]31 chembl_34 3.0 ['Copaane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +JIXPRNKLOIEGFI-JIPNABBHSA-N CC(C)[C@@H]1CCC2(C)C3C(CO)=CC[C@@H]2[C@H]31 chembl_34 5.0 ['Copaane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +USHAYNWHSSDBMV-GXJGTPHTSA-N CC(C)[C@@H]1C(=O)CC2(C)C3C(C=O)=CC[C@@H]2[C@H]31 chembl_34 3.0 ['Copaane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ZHGZIFCTZVOLMX-UHFFFAOYSA-N CC(C)CCCC(=O)Nc1c2sscc-2[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KJPBPENONKNTAB-UHFFFAOYSA-N CC(C)CC(NC(=O)C(O)C(O)C(N)CCCNC(=N)N)C1Cc2cccc(O)c2C(=O)O1 chembl_34 6.0 6.0 7.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GJFFPZMEAWWELD-UHFFFAOYSA-N CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1 chembl_34 5.0 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XCQZDTOTILKBSN-UHFFFAOYSA-N COc1c(C)c(OC(=O)c2c(C)cc(O)cc2O)c(C)c(C(=O)Oc2cc(O)c(C(=O)O)c(C)c2C)c1C chembl_34 4.0 4.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] fungi +WURBVZBTWMNKQT-UHFFFAOYSA-N CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MIJYXULNPSFWEK-GTOFXWBISA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 3.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QGJZLNKBHJESQX-ULZDWRHHSA-N C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +XMOMYSSKYVFTKO-LNVXMQETSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC[C@]13C chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +VQUPEZXRIUOIJE-XDPQSBAJSA-N CC1(C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)CC[C@@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3C1 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +NQCJFEBTNHJJIB-NKQKOJDNSA-N CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +MIJYXULNPSFWEK-KDQGZELNSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 4.0 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +FMIMFCRXYXVFTA-FUAOEXFOSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +VQSOJBKVEUZDMN-PNLZZUDLSA-N CC(=O)O[C@@H]1C[C@]2(CO)[C@H]3CCC4=C5C(=O)CC6[C@H](C)CO[C@@H](O)C56CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Neohopane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +CXHPXRHMWVTPLG-CFOWQPEWSA-N CC(=O)O[C@@H]1C[C@]2(CO)[C@H]3CCC4=C5C(=O)C[C@@H](C(C)C)[C@@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Fernane and Arborinane triterpenoids', 'Neohopane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +WBAVIIHCFULVRM-ZOOUNPMNSA-N C=C(C)[C@@H]1CC23C(=O)C(C(=O)C(C)C)=C(O)[C@](C)(C[C@H]2C1(C)C)C3=O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +TZUMPSGMPXZTHQ-GEGSLOLFSA-N C=C(C)[C@H]1CC23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)C(C)CC)=C3O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +TZUMPSGMPXZTHQ-KMGGUHKOSA-N C=C(C)[C@@H]1CC23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)C(C)CC)=C3O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +WBAVIIHCFULVRM-AZSXHDHRSA-N C=C(C)[C@H]1CC23C(=O)C(C(=O)C(C)C)=C(O)[C@](C)(C[C@H]2C1(C)C)C3=O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +OKXQHXAEZMQAFY-JJUWOZROSA-N C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +DKEFDSJGKPNAQN-NGVNIMBESA-N C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +ZAZNQYAHJWQLHA-GPFJITKXSA-N CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +ZAZNQYAHJWQLHA-ZXRYHARGSA-N CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +IJWTZRAQSKPMNN-NKYRUOMISA-N C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +OKXQHXAEZMQAFY-NPOQUHPBSA-N C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +MMTWXUQMLQGAPC-XIBAMJMMSA-N C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +DKEFDSJGKPNAQN-XDDGKFFLSA-N C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +CZBXLGUXHJJJMB-TWHNOHTISA-N CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +AADIIQJBIMAADJ-FPJHVOQKSA-N CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +SEEFJRURFRVKII-CRYUPIQYSA-N C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +QCPYDNQMTFHQKJ-MIAMBXJMSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)CC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3[C@@H](C)C(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CCl)c(N)c1=O chembl_34 6.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PLQQUUFBVCDPMY-ZGQSFRNISA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@H](C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)[C@@H](O)C[C@@H]5C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3[C@@H](C)C(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CCl)c(N)c1=O chembl_34 7.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CNINFNLNTWXYBJ-ZGQSFRNISA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@H](C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)[C@@H](O)C[C@@H]5C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3[C@@H](C)C(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CO)c(N)c1=O chembl_34 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YMBZMWGZXRRFEN-KPJMVHGFSA-N C/C(=C\CC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)O)CO chembl_34 5.5 ['Merosesquiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +HVLZHPCKWVKAQH-IRQOBONWSA-N CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)O chembl_34 5.5 ['Merosesquiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +SULPGCHHOCMNSJ-UHFFFAOYSA-N COC(=O)CCc1cc(OC)c(OC)cc1OC chembl_34 5.0 [] [] [] fungi +LYEFFNNYUIQXHS-NTMALXAHSA-N CC(C)=CCCC(C)(O)/C=C\c1cc(O)ccc1O chembl_34 5.0 ['Meromonoterpenoids'] ['Meroterpenoids'] ['Terpenoids'] fungi +KZKWPSFPAWXVEN-GQENXVRPSA-N CCO[C@@H]1C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12 chembl_34 4.0 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +ASOUKQDZWGOCBR-ICSARBIRSA-N C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O chembl_34, spark 5.0 4.5 ['Lanostane, Tirucallane and Euphane triterpenoids', 'Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +DIOPDEKYKOCQAQ-SPQCNPLJSA-N CO[C@@H]1C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +ASOUKQDZWGOCBR-TYAUOZCYSA-N C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids', 'Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +HDWVISPHUGFDMW-IITIDZKMSA-N CC1(C)C(=O)CC[C@]2(C)C3=CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +HBOQOYRDTBMRAJ-UDOOUEJRSA-N CC(CSCC(N)C(=O)O)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WUJVPODXELZABP-FWJXURDUSA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O chembl_34, spark 6.0 5.75 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-positive +YEKXNRKKBNWRAG-ZKOIBESGSA-N C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 6.0 5.0 6.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] fungi +IEUWYWHDEYHTQL-UNQMJRDFSA-N CC(C)[C@](CO)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O chembl_34 6.0 5.0 4.0 ['Cholestane steroids', 'Polyamines', 'Steroidal alkaloids'] ['Steroids', 'Ornithine alkaloids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +MLKPSUWJBRKLRQ-OLYMYDIQSA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(=O)(=O)O chembl_34, spark 5.0 5.0 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-positive +FPONVJDJOHMLCJ-ZTGGERBASA-N CC(COS(=O)(=O)O)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 4.0 ['Cholestane steroids', 'Polyamines', 'Steroidal alkaloids'] ['Steroids', 'Ornithine alkaloids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +BBVHNXGALDVEEE-ASQRLLPJSA-N CC(COS(=O)(=O)O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] fungi +XKLJLHAPJBUBNL-UHFFFAOYSA-N CCC(C)CCCCCCCCCCC(=O)O chembl_34 6.0 ['Branched fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +ZOCYQVNGROEVLU-UHFFFAOYSA-N CC(C)CCCCCCCCCCCC(=O)O chembl_34 6.0 ['Branched fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +HFBWGYWWRSXDLJ-IQXKVSAESA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O chembl_34 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KXIKSSRAXSUPPR-LKWFYSMGSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O chembl_34 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NNIZUJRGGLZDMJ-ZPMNBBHXSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC chembl_34, spark 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HNLZEDHRHUWIOE-HTPBNUGYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC chembl_34, spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YBIFDPTUSXESCU-PLFHPCCUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WELGZMYWHVEKDT-LULBVBRASA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC chembl_34 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BIQVXMGFHCBVJR-NIAIJZDDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FMBHUJNZXVEENI-XTWMSALESA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O chembl_34, spark 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QPXDPAFKQWIPET-YRKPTSDPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O chembl_34, spark 4.0 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XTYZVPCVWPNERG-PWJMJKIDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC chembl_34 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CPRYEVYLMKHJBG-MCJFDWKUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O chembl_34, spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GUSFWRRWMOMLDW-NAYVCPMESA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O chembl_34, spark 4.25 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PDRLEJXGYWKJMQ-ZBLJRNQMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O chembl_34, spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VIUPEGLTAFJRMW-DPOQERORSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O chembl_34, spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HBNXYPWGKCOHQK-WCPXBQONSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)CC chembl_34, spark 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WPBQHKRDDGEEKG-BLFLFLNBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC chembl_34, spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WCCPNJCPHAGRJU-PWJMJKIDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)CC chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GYLJVPBWGZUNMB-AATRIKPKSA-N C=CCC/C=C/C#CC#CCCCCCCCC(=O)O chembl_34 5.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +YESBZXSFUYCBEH-UHFFFAOYSA-N C=CCCC#CC#CC#CCCCCCCCC(=O)O chembl_34 4.5 4.0 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ACRANQNXYMAQKJ-UHFFFAOYSA-N COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(C=O)c(O)cc(O)c1CC=C(C)C chembl_34 6.0 ['Benzophenones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +OPGVEUGCNGNPSX-SVSQYMGHSA-N C=CC(O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 7.0 ['Cholestane steroids', 'Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +OPGVEUGCNGNPSX-MEBFPAKGSA-N C=C[C@@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 7.0 ['Cholestane steroids', 'Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +OPGVEUGCNGNPSX-BDCPAJACSA-N C=C[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 6.0 ['Cholestane steroids', 'Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +KEOITPILCOILGM-LLJOFIFVSA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +JUZNIMUFDBIJCM-RDZIKXKCSA-N CC1C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)O)c3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O)[C@@H]12 chembl_34 5.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ATMAUXPNIAMDBD-OMAMPWTPSA-N O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4cc(O)c(c5oc(=O)c2c3c54)Oc2c1cc(O)c(O)c2O chembl_34 5.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +FESAEKUFXJFTFG-SMFQJOPGSA-N O=C1O[C@H]([C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)OC[C@H]2O)[C@@H]2OC(=O)c3c(c(O)c(O)c(O)c3[C@H]2O)-c2c1cc(O)c(O)c2O chembl_34 5.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +GXNAJCYGMNREKO-XPFACKBNSA-N O=C(O[C@H]1C(O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]1O)c1cc(O)c(O)c(O)c1 chembl_34 5.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +UKIPVDAOZKIZJT-RPMOVZCCSA-N O=C(OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +GUFQOTZNNCMJKO-XYVIXAOVSA-N O=C(OC[C@H]1OC(O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c2oc(=O)c3cc(O)c(O)c4oc(=O)c1c2c43)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +ZJVUMAFASBFUBG-RILGRMFESA-N O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3-c3c1cc(O)c(O)c3O)[C@H](O)O[C@@H]1COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21 chembl_34 4.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +OFUBDNVTGUACOI-QOZNMURFSA-N O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4cc(O)c(c5oc(=O)c2c3c54)Oc2c1cc(O)c(O)c2O chembl_34 5.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +RQBPREVSQRPKAH-ZUBMDPDWSA-N CC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)C)[C@H]3C/C=C(/C)[C@@H]2CC1=O chembl_34 4.0 5.0 ['Fusicoccane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HBAXQDCUBUUJCH-DMYWNUKNSA-N CC1=C2C[C@]3(C)C(=O)C[C@@H](C(C)C)[C@H]3C[C@H]3O[C@@]3(C)[C@@H]2CC1=O chembl_34 4.0 ['Fusicoccane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +GWSYJSBQYQWLDU-IZBJGVDFSA-N C=C1CC[C@@H]2[C@@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CCc1ccoc1 chembl_34 4.0 ['Labdane diterpenoids', 'Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +IVFPNVDGWGXPMZ-YUMYIRISSA-N C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@@]2(CO)[C@@H]1CCc1ccoc1 chembl_34 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +OPDQOKREXYCJHD-YUMYIRISSA-N C=C1CC[C@@H]2[C@](C)(COC(C)=O)CCC[C@@]2(C=O)[C@@H]1CCc1ccoc1 chembl_34 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +MMJRZYRMOZZOKA-WSTLGDPDSA-N C=C1CC[C@@H]2[C@@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CC(=O)c1ccoc1 chembl_34 4.0 ['Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +OKXGQALERULNCC-QFIPXVFZSA-N CC(C)C1=C2CCC(COC(=O)c3ccc(O)cc3)=CC[C@@]2(C)CC1 chembl_34 5.0 5.0 5.0 ['Daucane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +CYSHNJQMYORNJI-YUVXSKOASA-N CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1 chembl_34 5.0 5.0 5.0 ['Daucane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +OUFUBABGIIEJNV-QMMMGPOBSA-N Cc1coc2c(O)c3c(c(C)c12)[C@@H](C)CCC3 chembl_34 5.0 5.0 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +VNNQNPHIASWXBS-CYQMCQFNSA-N Cc1coc2c1C(C)(O)C1=C(CCC[C@@H]1C)C2=O chembl_34 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +JJAZJHQERFKZAF-CIFJEQONSA-N C[C@H]1CCCc2c(O)c(O)c3c(c21)COC(=O)C3(C)O chembl_34 4.0 [] [] ['Polyketides'] gram-positive +FCMSAPXDFYCBGJ-PWJLMRLQSA-N COc1c2c(c(C)c3c1OC(=O)[C@@]3(C)O)[C@@H](C)CCC2 chembl_34 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +WCJNJWNPAYBQPW-VIFPVBQESA-N COc1c2c(c(C)c3c(C)coc13)[C@@H](C)CC=C2 chembl_34 3.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YAJPEVBXCVNKQK-GJZGRUSLSA-N Cc1coc2c(O)c3c(c(Cc4oc5c(O)c6c(c(C)c5c4C)[C@@H](C)CCC6)c12)[C@@H](C)CCC3 chembl_34 4.0 ['Furanoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YVSUCPNWDPTGKM-JGRMJRGVSA-N CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C chembl_34 5.0 4.5 4.0 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XDBVTCDGDQLEKG-QLEMLULZSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ASDJCRJABAUDOI-YCQFIFDDSA-N CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)C[C@@H](C)CC(=O)O[C@@H](CCCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N(C)[C@@H]2C(=O)O)[C@@H]1OC chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +OEDWXPSJPLYFON-IMTXVEKMSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O chembl_34 5.5 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +GBHLVKQEUVUYIS-UHBFCERESA-N C/C(=N/OC(=O)c1ccccc1C)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RBWOGNDHCOWKSU-NUJZUDFISA-N C/C(=N/OC(=O)c1ccccc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 4.5 4.0 gram-positive +COHOAFADROTZOV-CPDSRJINSA-N C/C(=N/OC(=O)c1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +MEAJIHZRTPTUGS-DMWKKASYSA-N C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +RCPVTGWPPJZIMC-ROTLSHHCSA-N CCC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HHHUKKUWSZKMSQ-XYGWBWBKSA-N C=CC(=O)O/N=C(/C)N1N=C(C)CC1c1ccc(OCc2ccc(F)cc2)cc1 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +AVXSVAYHBVQFKA-YKQZZPSBSA-N CC1=NN(/C(C)=N\OC(=O)c2ccccc2Cl)C(c2ccc(OCc3ccc(F)cc3)cc2)C1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +SPIHHIITAXZFKV-YKQZZPSBSA-N CC1=NN(/C(C)=N\OC(=O)c2ccc(F)cc2)C(c2ccc(OCc3ccc(F)cc3)cc2)C1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KDJMBGQUGRDAQJ-ONUIUJJFSA-N CCCC(=O)O/N=C(/C)N1N=C(C)CC1c1ccc(OCc2ccc(F)cc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GMHTZOUEYYDKCA-XYGWBWBKSA-N CCC(=O)O/N=C(/C)N1N=C(C)CC1c1ccc(OCc2ccc(F)cc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YPXURGZYCZERND-YKQZZPSBSA-N CC1=NN(/C(C)=N\OC(=O)c2ccccc2F)C(c2ccccc2OCc2ccc(F)cc2)C1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HQBYGHJLPPFGLO-OHUYPAJKSA-N CC1=NN(/C(C)=N\OC(=O)c2ccc(C(F)(F)F)cc2)C(c2ccccc2OCc2ccc(F)cc2)C1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +USRVERJQULHNHR-ONUIUJJFSA-N CCCC(=O)O/N=C(/C)N1N=C(C)CC1c1ccccc1OCc1ccc(F)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QZKNOJBFMOSZLL-BJUCDSOZSA-N C/C(=N/OC(=O)c1ccccc1C)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AYKNRGLAWHQKLC-LPEPFOFCSA-N C/C(=N/OC(=O)c1ccccc1[N+](=O)[O-])N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 4.0 4.0 gram-positive +DXOTYJGJWCYFMN-DMWKKASYSA-N C/C(=N/OC(=O)c1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +TUSIVFQYEIASIG-DMWKKASYSA-N C/C(=N/OC(=O)c1ccc(F)cc1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +ZPAMEPCXBVRUNR-DMWKKASYSA-N C/C(=N/OC(=O)c1ccccc1F)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +IYTKASMUJYZSBO-KXVFHBAHSA-N C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +JDSAQWFXKXGTAI-NVJOKUIPSA-N CCC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ACOSDSXSXKYEAX-KVSMVZNBSA-N C/C(=N/OC(=O)/C=C/c1ccccc1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 4.5 5.5 [] [] ['Alkaloids'] gram-negative +ZLORORMZGWAXPF-YKQZZPSBSA-N CC1=NN(/C(C)=N\OC(=O)c2ccccc2F)C(c2ccc(OCc3ccc(F)cc3)cc2)C1 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +KEJKQOCFAGEGJE-OHUYPAJKSA-N CC1=NN(/C(C)=N\OC(=O)c2ccc(C(F)(F)F)cc2)C(c2ccc(OCc3ccc(F)cc3)cc2)C1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +WBQJZGZEKMNJQD-UNOMPAQXSA-N COC1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccco1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +FYNPCFBWQCDSHT-JCMHNJIXSA-N COC1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccccc1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZEWFWWMTUXHFKH-BKUYFWCQSA-N COC1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccccc1[N+](=O)[O-] chembl_34 5.0 5.0 gram-positive +OPRXKIIXCYYBHW-NTNSLMEJSA-N COC1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)/C=C/c1ccccc1 chembl_34 5.5 5.5 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +YHLIPTRXSRKSEF-XKZIYDEJSA-N COC1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(Cl)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +QCLHUEQXRDTSJX-XKZIYDEJSA-N COC1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(F)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +RRUBUDIJDLJUAA-MXAYSNPKSA-N COC1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(C(F)(F)F)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QHHDIIMMEFORSR-BOPFTXTBSA-N CCC(=O)O/N=C(/C)N1N=C(c2ccccc2)CC1OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LZXHRYPCTAIORT-YNFMAFFXSA-N C/C(=N/OC(=O)c1ccco1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +UGORCZHAUSVKLI-GJIOIHSZSA-N C/C(=N/OC(=O)/C=C/c1ccccc1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 5.5 5.5 [] [] [] gram-positive +PNNSMLNTLVCVEG-NVJOKUIPSA-N C=CC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccc(C(F)(F)F)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +OPOQDLDVOBPVLY-WKIKZPBSSA-N C/C(=N/OC(=O)c1ccco1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +DFKAEFFRRKJWIG-ROTLSHHCSA-N C=CC(=O)O/N=C(/C)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 5.5 5.5 [] [] ['Alkaloids'] gram-positive +ZFPSXQWGBIKGSX-CPDSRJINSA-N C/C(=N/OC(=O)c1ccc(F)cc1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XWSOYUQFRUMRPA-CPDSRJINSA-N C/C(=N/OC(=O)c1ccccc1F)N1N=C(c2ccc(Cl)cc2Cl)CC1c1ccccc1F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VUZXSBAKSGCRPE-UHFFFAOYSA-N CC1=NN2C(C1)c1ccccc1CC2(C)C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PCLWMUQRQIEXMO-NTJYSGGASA-N CC1=NN(/C(C)=N\OC(=O)/C=C/c2ccccc2)C(c2ccc(OCc3ccc(F)cc3)cc2)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZEGHYHRALOHPSJ-MIXAMLLLSA-N CC1=NN(/C(C)=N\OC(=O)c2cccnc2)C(c2ccc(OCc3ccc(F)cc3)cc2)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AUXJWOCTNOCGTE-LJUMEUDFSA-N CC1=NN(/C(C)=N\OC(=O)c2ccc(Cl)cc2Cl)C(c2ccc(OCc3ccc(F)cc3)cc2)C1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +JIBLKUQZATYEIK-RXVVDRJESA-N COc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C(=O)O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QTEJCDJYVNJQSZ-UHFFFAOYSA-N COc1c2c3c(ccnc3c3ccccc13)C(=O)C(=O)N2C chembl_34 4.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +VBXQWWHNFRKNSR-UHFFFAOYSA-N COc1ccc2c(OC)c3c4c(ccnc4c2c1)C(=O)C(=O)N3C chembl_34 5.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +JJVJBPKUTANWEW-UHFFFAOYSA-N COc1cc(-c2c3c(cc4cc(OC)c(O)cc24)C(=O)OC3)ccc1O chembl_34 5.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +ASJBFNXTDMUMBC-UHFFFAOYSA-N COc1cc(-c2cc(C=O)cc3cc(OC)c(O)cc23)ccc1O chembl_34 4.0 [] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +QVEOPFCOJVKSRP-UHFFFAOYSA-N COc1cc2c(cc1OC)-c1c(c(C=O)cc3ccc(O)c(OC)c13)C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NFTOWXYLSPBKQL-UHFFFAOYSA-N COc1cc2c(cc1OC)C(O)c1c(C=O)cc3ccc(O)c(OC)c3c1-2 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +YYGVWBCOVUSNQT-SOFGYWHQSA-N COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(OC)c2OC)cc1OC chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WGCDLRCGHUQPCD-CXUHLZMHSA-N CC(C)=CCC/C(C)=C/CCC1(C)CC(=O)c2cc(C(=O)O)ccc2O1 chembl_34 4.0 4.0 ['Merosesquiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +JUSVGHZRAMJHHC-ZHACJKMWSA-N CCCCCCCCC/C=C/CCCc1ccc(O)c(O)c1 chembl_34 5.0 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +UHBRTPHHYOTILN-ZHACJKMWSA-N CCCCCCCCC/C=C/CCCc1ccc(O)cc1 chembl_34 6.0 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +TUYFFZOIQLBJAY-OYJDLGDISA-N Cl.O=C1/C(=C/c2ccccc2)CNC/C1=C\c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VQCYTBHGFJERIL-GSIQQXGUSA-N Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN4CCOCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl chembl_34 6.0 [] [] [] acid-fast +RILCNUWHPREILQ-LXAQYQKPSA-N Cl.O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +DHOPQGDFKBGTKG-JFTMEFNRSA-N Cl.O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)C/C1=C\c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +PTSZGZYFCFCFIV-VNUNCTSQSA-N Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN4CCCCC4)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl chembl_34 6.0 [] [] [] acid-fast +GCWVNHKDWFKFLQ-RAHOQTEXSA-N Cl.O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +CUJHVZBYFKJUBF-ZFPZVOAWSA-N Cl.O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +XPIMHEXGRBBPSP-GSIQQXGUSA-N CCN(CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(C)cc3)C(=O)/C(=C/c3ccc(C)cc3)C2)cc1.Cl chembl_34 6.0 [] [] [] acid-fast +LZTZMJZFCSPVEG-MGHXILMLSA-N Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +WMRSFHPHMYFRKM-LHSVSCCHSA-N CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccc(Cl)cc3)C(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1.Cl chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HGDDUGXMQAKTHF-LXAQYQKPSA-N CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1.Cl chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +YUYPWAMLWZVHAE-KAVGSWPWSA-N O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1 chembl_34 7.0 acid-fast +ATKSBCRDKVUKSY-XETSTSIRSA-N Cl.O=C1/C(=C/c2ccc(Cl)cc2)CNC/C1=C\c1ccc(Cl)cc1 chembl_34 5.0 [] [] [] acid-fast +UTGQICIPLXTYOA-HNYYSNPSSA-N CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 4.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MKLVHCIYNYVERZ-HNYYSNPSSA-N CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 4.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KPQCBISNYYZJSJ-LFJVYWRISA-N CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CTSHOQJKAVYCBX-LFJVYWRISA-N CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)N)C(N)=O chembl_34 4.5 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XOWFREXKFLOGFH-UHDJTFOOSA-N CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JSVUKSQJGVQKBT-CXAHNHKCSA-N CC(C)=CC[C@@H]1C[C@]2(C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2OC(C)(C)C=C3)C1(C)C chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +FJWIFMCUHVVWDK-IVOSJFOISA-N CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(C)C(=O)[C@@]1(C(=O)C(C)C)C(=O)C1=C2OC(C)(C)C=C1 chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +HIPRQPWMNBMKNC-JSRBVGTNSA-N CC(C)=CC[C@@H]1C[C@@]2(C)C[C@](CC=C(C)C)(C(=O)C(C(=O)C(C)C)=C2O)C1(C)C chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +VKNWPMFYADEDQW-JSRBVGTNSA-N CC(C)=CC[C@@H]1C[C@@]2(C)C[C@](CC=C(C)C)(C(O)=C(C(=O)C(C)C)C2=O)C1(C)C chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +SBBNQRGOGIZLEH-UHFFFAOYSA-N CCC(=O)C1=C(O)C(C)(CC=C(C)C)C2=C(C=CC(C)(C)O2)C1=O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +YFCHJSBNQGNSEI-UHFFFAOYSA-N CC(C)=CCC1(C)C(O)=C(C(=O)C(C)C)C(=O)C2=C1OC(C)(C)C=C2 chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +IRGGCBUAOOSPAD-UHFFFAOYSA-N CC(C)=CCC1(C)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2 chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +DKHGNFGXIABPML-UHFFFAOYSA-N CCC(=O)C1=C(O)C2=C(OC(C)(C)C=C2)C(C)(CC=C(C)C)C1=O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +CIMLTJLAJZUYBN-DAYBPDHMSA-N CCC(C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)C=C3)[C@](C)(C[C@@H](CC=C(C)C)C1(C)C)C2=O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +RGSVQMYTCISWQL-FPKFIMPBSA-N CCC(C)C(=O)[C@]12C(=O)C3=C(OC(C)(C)C=C3)[C@](C)(C[C@@H](CC=C(C)C)[C@]1(C)CCC=C(C)C)C2=O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +LJFRYKIVTYCTIO-MDZDMXLPSA-N CC(C)=CCc1c(O)cc(/C=C/c2ccccc2)cc1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +YZTAWEJTVSMTRO-SYQHCUMBSA-N CCCCCCCCO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1 chembl_34 5.0 [] [] [] gram-positive +UOIMDGPZSFNMQZ-FJIDUMEYSA-N CCCCCCCCCCCCO[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1 chembl_34 5.0 ['Ascarosides'] ['Fatty acyl glycosides'] ['Fatty acids'] gram-positive +CMUCSTZVVMFFFV-FQUUOJAGSA-N CCCCCCCCO[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1 chembl_34 4.0 [] [] ['Fatty acids'] gram-positive +YEUOFJKXMLMMRZ-TVFCKZIOSA-N CCCCCCCCCCCCO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1 chembl_34 4.5 [] [] ['Fatty acids'] gram-positive +WCGSKGZOXKXODD-ZUMNBMGUSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@@H]2OC(=O)N[C@@H]2/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HPOWGVGWZOOCEO-XEUHAXRQSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YKKSEPVQMRNIJV-CCGCOWOLSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WVGLXAHYYKTMAF-TZWHXPQDSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@@H]2OC(=O)N(CCCCc3ccccc3)[C@@H]2/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UIZGRRDWNHSTDA-JQENMOOHSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@@H]2OC(=O)N(CCCc3ccccc3)[C@@H]2/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KEYWMGZTRLXOFK-WFGNLMFPSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@@H]2OC(=O)N(CCc3ccccc3)[C@@H]2/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BZNVBBJHZOURHU-DSKZFZGHSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@@H]2OC(=O)N(Cc3ccccc3)[C@@H]2/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WQWGFTOPXHULGL-JXEMZXNZSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCn2cnc(-c3cccnc3)c2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JCJBBVRVVZHMGT-CRQPTGBKSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccnc3ccccc23)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RXCUYXUAPALSJT-NZGDGDCKSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2cnc3ccccc3c2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YWBYAHKMTPLAGD-KSMPRKPQSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2cccc3ccccc23)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TZBICACLANATMY-SNOVUNOFSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccncc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WLJVNTMKJHWAOU-KXUVKSHUSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCCCCCc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SJQYLEOGEOUDIR-ZGXQDTIZSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCCCCc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LUJNJSFPXPVUFD-BXPQQGHZSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCCCc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JXBGUGCPTMRHLE-SPFSUBBGSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCCc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GPPQEFOXXIGDPH-ASHFWXDTSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DVYYQSDSOAJRLQ-VKPYCYRUSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ITAVYVSZFJAVFT-LGCKTLABSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)Cc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IIUUFBJZQUYCIK-KRBLKFAPSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)C)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GDLVZAHEURTRKR-JXCFPSERSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GQNZGCARKRHPOH-RQIKCTSVSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RJLRCGOBJLEXLS-VDDYZBKGSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCn2cnc(-c3ccccc3)c2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AGJAHAJMZDOAFZ-SRRJUHHKSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccnc3ccccc23)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LSIKPZZEPDACAJ-UYCJFRTBSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2cnc3ccccc3c2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +OJJCZVISQIPNNT-AETCNEQPSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2cccc3ccccc23)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JENLNZYGIFHLQA-WZHAFVHFSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccncc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XZSXTXPZYZYIAW-ZCOYEWRFSA-N CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@H](O)[C@H](N(C)CCCc2ccccc2)/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SZRYARBVBSFVQW-BJSVOLHCSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +LIGQJHJGPOMQOW-XRNZZWTLSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +UJJOTHZQHRLIPY-ZMFXEAAYSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +XASDQEOMZDFLDT-IMQXSPIJSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +DRLHUZGVDNWMNU-ZGIVRYFZSA-N C[C@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +VCMMXZQDRFWYSE-UHFFFAOYSA-N CC1=CC(=O)c2c(O)cccc2C1=O chembl_34, spark 5.0 4.75 4.0 5.0 ['Naphthalenes and derivatives', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +ZRQNGEMSRIKRHE-JOCSGSGBSA-N CC(C)=CC[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BXLJKAWHYOWTSY-TZTLJZABSA-N CC(C)=CC[C@H](OC(=O)/C=C/c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +ODQATBANLZCROD-PXAZEXFGSA-N CC[C@@H](C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +ODQATBANLZCROD-SJCJKPOMSA-N CC[C@H](C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +UTOUNDHZJFIVPK-KRWDZBQOSA-N CC(C)=CC[C@H](OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 6.0 [] [] [] gram-positive +BATBOVZTQBLKIL-KRWDZBQOSA-N CC(C)=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +BVRYLTBIGIAADD-INIZCTEOSA-N CC(C)=CC[C@H](OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +WNFXUXZJJKTDOZ-OAHLLOKOSA-N CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +WNFXUXZJJKTDOZ-HNNXBMFYSA-N CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +NEZONWMXZKDMKF-JTQLQIEISA-N CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +ZWXCBGUTACBDRV-LAJKYXRRSA-N C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)OC(C)=O)NC(=O)[C@H](C(C)C)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QONBOMKYCJJCSL-FAGJZEQXSA-N C/C=C1\NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MIXTVNJOFJIRKQ-UGEDBMCTSA-N CC/C=C/C=C/C=C/CCCCCCCC[C@]1(C)C[C@](C)(CC(=O)O)OO1 chembl_34 5.5 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +MIXTVNJOFJIRKQ-HYGKQVTOSA-N CC/C=C/C=C/C=C/CCCCCCCC[C@@]1(C)C[C@](C)(CC(=O)O)OO1 chembl_34 5.0 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +FKWGCEDRLNNZOZ-GFCCVEGCSA-N CC(C)=CCC[C@@H](C)c1ccc(C)c(O)c1 chembl_34, spark 5.0 4.75 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +AHRNUZBHBAHMHY-GFCCVEGCSA-N CC(C)=CCC[C@@H](C)c1ccc(O)c(C)c1 chembl_34, spark 5.0 4.0 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +FLGAFUAMEXILLB-KDGRZGFDSA-N C[C@@]12C[C@@]34CC[C@H]5[C@@](C)(CCC[C@]5(C)C(=O)O)[C@@H]3C[C@H]1[C@H]2C4 chembl_34 4.5 5.0 ['Trachylobane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +HRKYBIGSAFEDQE-XYGWBWBKSA-N CCC(=O)O/N=C(/C)N1N=C(C)CC1c1ccccc1OCc1ccc(F)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WBVHJGBFCZGJRZ-CBBWQLFWSA-N CC1=CC[C@@]2(C)C[C@H](O)[C@@](O)(C(C)C)[C@@H]2CC1 chembl_34 5.0 ['Daucane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +MCCACAIVAXEFAL-UHFFFAOYSA-N Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O chembl_34, coadd_03_01-02-2020 5.75 fungi +CPOMDHYOIBOZBW-FQEVSTJZSA-N COc1ccc(C[C@H](N)C(=O)NCCc2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br chembl_34 1.0 1.0 4.0 [] [] ['Alkaloids'] acid-fast +MNNHZXNEKPRDII-NRFANRHFSA-N CN[C@@H](Cc1ccc(OC)c(Br)c1)C(=O)NCCc1cc(Br)c(OCCCN(C)C)c(Br)c1 chembl_34 3.0 1.0 4.0 [] [] ['Alkaloids'] acid-fast +OHHXJWHRQGZQJM-ACMZUNAXSA-N CC(=O)OC[C@]12Oc3c(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C(O)C[C@@H](C)[C@H]4OC(C)=O)C5=O)ccc(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O chembl_34 6.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +RAKGKFLUJPUROQ-ACMZUNAXSA-N CC(=O)OC[C@]12Oc3ccc(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C(O)C[C@@H](C)[C@H]4OC(C)=O)C5=O)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +LJHQFRXKIKJLBA-OHRRTRFSSA-N C=C(C)[C@@H]1CC[C@@]23C[C@@H]4[C@@H](C[C@H]2[C@]1(C)CCC(=O)O)[C@@]4(C)C3 chembl_34 5.0 4.0 ['Trachylobane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HHWOKJDCJVESIF-JBCDFXQESA-N C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1 chembl_34 6.0 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PENUWXDRGVMHGY-BRSBDYLESA-N CCCCC[C@@H]1C[C@@H](O)CC(=O)O[C@H](CCCCC)C[C@@H](O)CC(=O)O1 chembl_34 4.0 4.0 [] [] ['Fatty acids', 'Polyketides'] gram-positive +FBSKJMQYURKNSU-ZLSOWSIRSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 4.0 ['Cinnamic acids and derivatives', 'Phenylethanoids'] ['Phenylethanoids (C6-C2)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +MYTQIOQLRFFFEC-HQQSBTJXSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O chembl_34 3.0 3.0 ['Cinnamic acids and derivatives', 'Phenylethanoids'] ['Phenylethanoids (C6-C2)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +RWYDRASBOZUJPY-UHFFFAOYSA-N COc1cc(O)c2c(O)c3c(=O)cc(C)oc3cc2c1C chembl_34 5.5 5.0 ['Chromones', 'Naphthalenes and derivatives'] ['Naphthalenes', 'Chromanes'] ['Polyketides'] gram-positive +OTSLBEAANWRDDL-PWJMJKIDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)CC chembl_34, spark 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WEGMWKFRUATNOG-UHFFFAOYSA-N Nn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(F)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RGFYQYJNFVRADW-UHFFFAOYSA-N Cc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FVCYMBYHJMWMPM-UHFFFAOYSA-N Fc1cc(-c2nnc3n2N=C(Nc2ccccc2C(F)(F)F)CS3)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZKMVHACLMKTPEI-UHFFFAOYSA-N Fc1cc(-c2nnc3n2N=C(Nc2cc(Cl)c(Cl)cc2Cl)CS3)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +IEEQHGUSJMTFBS-UHFFFAOYSA-N Cc1cc(C)c(NC2=Nn3c(nnc3-c3cc(F)c(Cl)cc3Cl)SC2)c(C)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HSBLOVZFVMYLNE-UHFFFAOYSA-N Fc1ccc(NC2=Nn3c(nnc3-c3cc(F)c(Cl)cc3Cl)SC2)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KZFSPSSCTCMEIS-UHFFFAOYSA-N Cc1cccc(C)c1NC1=Nn2c(nnc2-c2cc(F)c(Cl)cc2Cl)SC1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PUIKOTKXBJMDRA-UHFFFAOYSA-N Cc1ccc(NC2=Nn3c(nnc3-c3cc(F)c(Cl)cc3Cl)SC2)c(C)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZIMLRRGGHIHKDJ-UHFFFAOYSA-N Cc1cccc(NC2=Nn3c(nnc3-c3cc(F)c(Cl)cc3Cl)SC2)c1C chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MWVQWIHPVLMUMM-UHFFFAOYSA-N Fc1cc(-c2nnc3n2N=C(Nc2c(Cl)cccc2Cl)CS3)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LEYOGRFLQHZBQQ-UHFFFAOYSA-N Fc1cc(-c2nnc3n2N=C(Nc2ccc(Cl)cc2Cl)CS3)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] fungi +IESUEFFFGGPQEW-UHFFFAOYSA-N Fc1cc(-c2nnc3n2N=C(Nc2cccc(Cl)c2Cl)CS3)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] fungi +SCFZRORGZUWOOX-UHFFFAOYSA-N Fc1ccc(NC2=Nn3c(nnc3-c3cc(F)c(Cl)cc3Cl)SC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QGJKBUTUMRCVMF-UHFFFAOYSA-N Fc1cc(-c2nnc3n2N=C(Nc2ccc(Cl)cc2)CS3)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZTIQGFATRCWACP-UHFFFAOYSA-N Cc1ccc(NC2=Nn3c(nnc3-c3cc(F)c(Cl)cc3Cl)SC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +TZRRCKCJUKGBLW-UHFFFAOYSA-N Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cc(F)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FFQZBJUBIPJABM-UHFFFAOYSA-N Nn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cc(F)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +ZXRBOKALTHDPFG-UHFFFAOYSA-N Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc(F)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JPSOVFRQOSANGX-UHFFFAOYSA-N Cc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)c(C)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RKNABOZVLKVFGE-UHFFFAOYSA-N Cc1cccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)c1C chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BKWGPDGMHPABLU-UHFFFAOYSA-N Nn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1cc(F)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BFAZEGGYAJOJEC-UHFFFAOYSA-N Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc(F)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZPTBCAAQBNAEFU-UHFFFAOYSA-N COc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ITTYGHBEQDFFOZ-UHFFFAOYSA-N CCOc1ccc(NC2=Nn3c(nnc3-c3cc(F)c(Cl)cc3Cl)SC2)cc1 chembl_34, spark 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +CPXVCTPPHDSYBI-UHFFFAOYSA-N COc1ccc(NC2=Nn3c(nnc3-c3cc(F)c(Cl)cc3Cl)SC2)cc1 chembl_34, spark 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +QMXULZWISZOBOD-UHFFFAOYSA-N Cc1cc(C)c(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)c(C)c1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] fungi +VFWSILOSJLDZHE-PXPSOEEZSA-N CC(=O)NC[C@H]1CN(c2ccc([N+]3([O-])CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +GBVSDTSXHOBZRG-ITZMTGEJSA-N CC(CCCCCC/C=C\C=C\c1ccccc1)C[C@@]1(C)C[C@](C)(CC(=O)O)OO1 chembl_34 6.0 [] [] [] fungi +APFBSUUYUMZERZ-LNJGUVFXSA-N CC/C=C/C(CC)C/C=C/[C@@]1(CC)C[C@H](CC)[C@@H](CC(=O)O)OO1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +GBVSDTSXHOBZRG-YSWPFMFGSA-N CC(CCCCCC/C=C\C=C\c1ccccc1)C[C@]1(C)C[C@](C)(CC(=O)O)OO1 chembl_34 6.0 [] [] [] fungi +LPRLDRXGWKXRMQ-UHFFFAOYSA-N CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UNBFUQOOOHPZJE-UHFFFAOYSA-N Cc1ccc(-c2nn3c(-c4cc(Cl)cc(Cl)c4Cl)nnc3s2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VASRYQDOYVMUEK-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nnc3n2N=C(c2ccccc2)CS3)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UIWZJRUDROHQGX-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4cccc5cnccc45)nn23)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MWCBTOWTBLCORG-UHFFFAOYSA-N Cc1ccc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BWBLDIOPJDXGHY-UHFFFAOYSA-N COc1ccc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RLTJIDRLDPSOLY-UHFFFAOYSA-N CSc1ccc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JIZBGZCJZLYXDK-UHFFFAOYSA-N Clc1ccc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PSCYWKNLOFCJJW-UHFFFAOYSA-N NC(=O)c1cc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)ccc1O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BJUXOHCIGDUGBS-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4ccncc4Br)nn23)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FTUAWCFZNCAECU-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4ccncc4)nn23)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QWTHKKYULNQVEZ-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4ccccc4)nn23)c1 chembl_34, spark 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +QYYNPUZEUKYEBE-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4cccc5ncccc45)nn23)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PSMASCIQTBMORW-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nnc3sc(COc4ccccc4)nn23)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +RSEJZTSBPXGOGU-UHFFFAOYSA-N Cc1cc(C)cc(-c2nn3c(-c4cc(Cl)cc(Cl)c4Cl)nnc3s2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SXOAOWUZHWCNIP-UHFFFAOYSA-N Clc1cc(Cl)cc(-c2nn3c(-c4cc(Cl)cc(Cl)c4Cl)nnc3s2)c1 chembl_34, spark 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +POVOQWIKTYFEOP-UHFFFAOYSA-N COc1ccc(-c2nn3c(-c4cc(Cl)cc(Cl)c4Cl)nnc3s2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JDLZAZIAVULNSS-SGJLQWKXSA-N C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 chembl_34, spark 4.5 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UKCODVXNYJFPIN-OMKLEDIQSA-N COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1O chembl_34, spark 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XCYSQFHYFNWYFP-CEMXSPGASA-N CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 chembl_34, spark 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XYIQIBWIEGCVQY-RWHUQTJRSA-N CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 chembl_34, spark 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PMKNILHJZILHLN-AGBQBWRISA-N COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)ccc1O chembl_34, spark 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YHOYRZLJSAAOGW-WFQOKMFZSA-N COc1cc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O chembl_34, spark 6.0 4.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UPBJEHBYZUPVDF-JUALLIRVSA-N COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(OC)c1O chembl_34, spark 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SZGHZQBVOARPBS-FTJBHMTQSA-N Cc1ccc(C2=NN(c3ccc(F)cc3)[C@H](c3ccc(C)cc3)[C@H]2n2ccnc2)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +PJRQETYRILMKBG-BJKOFHAPSA-N Fc1ccc(N2N=C(c3ccc(Cl)cc3Cl)[C@@H](n3ccnc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] fungi +BMHSAJJFJIJHML-RPWUZVMVSA-N Fc1ccc(N2N=C(c3ccc(Cl)cc3)[C@H](n3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] fungi +CTVSDYDKXVDPIC-RPWUZVMVSA-N Fc1ccc(N2N=C(c3ccc(Br)cc3)[C@H](n3ccnc3)[C@H]2c2ccc(Br)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +AZTZHUGJQIXBJO-RPWUZVMVSA-N Fc1ccc(N2N=C(c3ccccc3)[C@H](n3ccnc3)[C@H]2c2ccccc2)cc1 chembl_34 6.5 5.0 [] [] ['Alkaloids'] fungi +QAPKDPCJVFNGBS-FTJBHMTQSA-N Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C)cc3)[C@H]2n2ccnc2)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] acid-fast +RPKAYGJLTQVXCY-RPWUZVMVSA-N Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2n2ccnc2)c(Cl)c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] fungi +ZIOIBHAAUMBAQT-RPWUZVMVSA-N Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2n2ccnc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +TXQCXYFGISOHQR-RPWUZVMVSA-N Brc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]2n2ccnc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +LZJCNHDQXKPMDD-RPWUZVMVSA-N c1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)[C@H]2n2ccnc2)cc1 chembl_34 6.5 5.0 [] [] ['Alkaloids'] fungi +UJCKNTQRFZTYEV-NHCUHLMSSA-N Cc1ccc(C2=NN(C)[C@H](c3ccc(C)cc3)[C@@H]2n2ccnc2)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] acid-fast +QCQBZPCOULUFAT-RTBURBONSA-N CN1N=C(c2ccc(Cl)cc2Cl)[C@@H](n2ccnc2)[C@H]1c1ccc(Cl)cc1Cl chembl_34 5.5 5.0 [] [] ['Alkaloids'] fungi +UEEXZFQTYOFEMK-RTBURBONSA-N CN1N=C(c2ccc(Cl)cc2)[C@@H](n2ccnc2)[C@H]1c1ccc(Cl)cc1 chembl_34 7.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WVYYNNBORRVQAK-RTBURBONSA-N CN1N=C(c2ccc(Br)cc2)[C@@H](n2ccnc2)[C@H]1c1ccc(Br)cc1 chembl_34 7.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RAOQQFYHRWZQPW-RTBURBONSA-N CN1N=C(c2ccccc2)[C@@H](n2ccnc2)[C@H]1c1ccccc1 chembl_34 5.0 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +KKLXCCYADSXCKJ-ICSRJNTNSA-N Cc1ccc(C2=NN[C@@H](c3ccc(C)cc3)[C@@H]2n2ccnc2)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] acid-fast +ZNFRUVJERKCEAI-SJLPKXTDSA-N Clc1ccc(C2=NN[C@H](c3ccc(Cl)cc3Cl)[C@H]2n2ccnc2)c(Cl)c1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] acid-fast +QOOVSOKVOXFZNX-SJLPKXTDSA-N Clc1ccc(C2=NN[C@H](c3ccc(Cl)cc3)[C@H]2n2ccnc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +TVHDKKQJUXBTKE-SJLPKXTDSA-N Brc1ccc(C2=NN[C@H](c3ccc(Br)cc3)[C@H]2n2ccnc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +DXQQINXXKDPPNP-SJLPKXTDSA-N c1ccc(C2=NN[C@H](c3ccccc3)[C@H]2n2ccnc2)cc1 chembl_34 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ROFJODPURSOGFL-UHFFFAOYSA-N COc1cc(CCCCl)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 4.0 4.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +VOLZBKQSLGCZGC-UHFFFAOYSA-N COc1cc(CCCO)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +XHOCRIAOIUVTRF-UHFFFAOYSA-N COc1cc(CCCOC(=O)c2ccccc2)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +VDLSUKRBIXVNEN-UHFFFAOYSA-N COc1cc(CCCC#N)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 gram-positive +YQQJAERBBRQKEY-UHFFFAOYSA-N COc1c(Br)c(CCCO)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +BHLQMJLMQKXCAJ-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCC(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1 chembl_34 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VRBRYLXXWWKGGM-UHFFFAOYSA-N COc1cc(CCCOC=O)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +PQKZEAZFEGBZIB-UHFFFAOYSA-N COc1cc(CCCOCCCBr)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 4.0 3.0 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +HDARNXWPZABQJY-UHFFFAOYSA-N COc1cc(CCCI)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +KBPANQBDOBDTQX-UHFFFAOYSA-N COc1cc(CCC=O)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 4.0 3.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +OBZHZSSCGGKGJM-UHFFFAOYSA-N COc1cc(CCCBr)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +UZQRAWVQRTYFBF-UHFFFAOYSA-N COc1cc(CCCO)cc2c([N+](=O)[O-])c(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 fungi +USPHRMIDXYGOBA-HQUFOCMISA-N CCCCCCC/C=C/C(=O)N1C(O)C(C(C)O)C(=O)[C@H]1CC(C)C chembl_34 6.0 [] [] [] gram-positive +YUHMKCQHJBTRHJ-AWNSINMNSA-N C/C(=C\CC(O)CC(O)CCC(C)C(O)C(C)C(O)CCCC(O)C(C)C(O)/C(C)=C/C(C)C(=O)/C(C)=C/C(O)C(O)CC(O)CC(OC1OC(C)C(O)C(N)C1O)C(C)CCC(O)CC(O)CCC(C)C(O)C(C)C(O)C(C)C)C(=O)C1=C(O)/C(=C/C(C)C)N(C)C1=O chembl_34 6.0 ['3-acyl tetramic acids', 'Open-chain polyketides'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LTYHWFXVSQHTQH-DNXAXHCXSA-N CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@@H](C=C[C@@]23CO3)[C@H]1C chembl_34 5.5 6.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] gram-negative +ISHIUSZGAFLPLK-SPBZZWPFSA-N C/C=C/C=C/[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H]([C@H](C)O)C1=O chembl_34 6.5 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QYTRMFILTMNQMQ-SEYXRHQNSA-N C=C1OC(=O)/C(=C(\O)CCCCCCCCC)C1=O chembl_34 5.5 5.0 [] ['Linear polyketides'] ['Polyketides'] gram-positive +VZYPQHXUQVEWNI-ZDLGFXPLSA-N O=C1O/C(=C\c2cccc3ccccc23)C(O)=C1c1cc(Cl)cc(Cl)c1 chembl_34 6.0 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +GJBSAYPRUKSXAR-LNMPEPSMSA-N CC1=C[C@H]2[C@H](O)CC[C@@](C)(/C(O)=C3/C(=O)CNC3=O)[C@H]2C[C@@H]1CCC(C)C(O)/C(C)=C/CC(O)/C=C/C(C)C(O)/C=C/CC(O)/C=C/CC(O)CC1CCCN1C(=N)N chembl_34 6.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VSNVWTRDWTULGY-POZPLHJXSA-N CC(=O)O[C@@H]1C[C@@H](C)OC(=O)CC[C@H](O)CC1=O chembl_34 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +GSXXKILAEILYRX-JRSSMJHLSA-N C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1 chembl_34 3.5 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +GITGKBOJRJGOIP-GGFJVNIXSA-N CC(=O)O[C@@H]1C[C@@H](C)OC(=O)[C@H]2O[C@H]2/C=C/[C@@H]1O chembl_34 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +SAZJFRBQDIBJEF-RENNVBTOSA-N C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/C=C\C(=O)O1 chembl_34 3.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +FGKZKXGAWZPSOJ-LQZLSNOLSA-N CC(=O)O[C@H]1/C=C/[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@H]1O chembl_34 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +XNPSWLTVIZNGCO-NXJGCRIQSA-N COC(=O)C(C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCc1ccoc1)C(=O)OC chembl_34 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +QFBUNOKEKXMSCV-UJUPYIFSSA-N CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CCC(C)(O)CCCc2ccoc2)OC1=O chembl_34 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +HPVSJNGZYYDDMU-QULDNTQISA-N CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCc2ccoc2)OC1=O chembl_34 5.0 5.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +NOHWRIRNNOPMMP-UGGUYPQDSA-N COC1C=C(CC/C=C(\C)CC/C=C(\C)CCC[C@@H](C)/C=C2\OC(=O)C(C)=C2O)C(OC)O1 chembl_34 4.0 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +IBYNQQZMPJJRJJ-KLURGBKRSA-N CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCc2ccoc2)OC1=O chembl_34 5.5 5.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +ULSWZKPKBXRFOP-XBCBCFQOSA-N C/C(=C/CC[C@@H](C)CC(=O)O)CC/C=C(/C)CCCC1=CC(=O)OC1=O chembl_34 4.0 [] [] ['Terpenoids'] gram-positive +NIYLZGMUFLNCHW-MTQZVVNSSA-N CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCC2=CC(O)OC2=O)OC1=O chembl_34 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +JKWBGEZEBFVNFX-QCBJCGKJSA-N COC(=O)C(C)(O)[C@@](O)(C[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCc1ccoc1)C(=O)OC chembl_34 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +DWEDIMJGKRGQNM-ACTRYHLWSA-N COC1C=C(CCC/C(C)=C\CC/C(C)=C\CC[C@@H](C)/C=C2\OC(=O)C(C)=C2O)C(OC)O1 chembl_34 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +JMHINFUUTXGQEY-OKJDYQSWSA-N CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CC/C=C(/C)CCCC2=CC(=O)OC2O)OC1=O chembl_34 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +FIOHAOSLSHPVIU-GHUWAEOFSA-N CC1=C(O)/C(=C/[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCC2=CC(O)OC2=O)OC1=O chembl_34 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +PPIHVFQOURPZJE-WNULFKQXSA-N C/C(=C/CC[C@@H](C)CC(=O)O)CC/C=C(/C)CCCc1ccoc1 chembl_34 5.0 5.0 ['Linear sesterterpenoids', 'Norsesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +CMLJLKAJEBCZCF-CVUGZRRRSA-N C/C(=C\CCc1ccoc1)CC/C=C(\C)CCC[C@@H](C)CC(=O)O chembl_34 4.5 4.0 ['Linear sesterterpenoids', 'Phytane diterpenoids'] ['Sesterterpenoids', 'Diterpenoids'] ['Terpenoids'] gram-positive +VPNCCEWQHOEKBK-UHFFFAOYSA-N Cc1ccc(OCc2nnc(-c3cc(F)c(Cl)cc3Cl)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +UCSGZYZIOXJVJP-UHFFFAOYSA-N Fc1cc(-c2cc(-c3nnc(COc4ccc(Cl)cc4Cl)o3)c3ccccc3n2)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +MPOIOJIBTWPDHC-UHFFFAOYSA-N Cc1cc(Cl)ccc1OCc1nnc(-c2cc(-c3cc(F)c(Cl)cc3Cl)nc3ccccc23)o1 chembl_34, spark 5.0 4.5 5.0 [] [] [] fungi +CBSHJYQOENUCGH-UHFFFAOYSA-N Fc1cc(-c2cc(-c3nnc(COc4ccc(Cl)cc4)o3)c3ccccc3n2)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +QBXQQDGSCROZBR-UHFFFAOYSA-N Cc1ccccc1OCc1nnc(-c2cc(-c3cc(F)c(Cl)cc3Cl)nc3ccccc23)o1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CWYVLHZCXSNSNG-UHFFFAOYSA-N Cc1ccc(OCc2nnc(-c3cc(-c4cc(F)c(Cl)cc4Cl)nc4ccccc34)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NUOOJTXKRUEAEE-UHFFFAOYSA-N Cc1cc(OCc2nnc(-c3cc(F)c(Cl)cc3Cl)o2)ccc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +MLPVIVYLSAFPLZ-UHFFFAOYSA-N Cc1cc(Cl)ccc1OCc1nnc(-c2cc(F)c(Cl)cc2Cl)o1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +AHTNQLJUNMNKRF-UHFFFAOYSA-N Fc1cc(-c2nnc(COc3ccccc3Cl)o2)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +SSVVKGSCWXVCKT-UHFFFAOYSA-N Cc1ccccc1OCc1nnc(-c2cc(F)c(Cl)cc2Cl)o1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +YQPQYPCOJXTJCX-UHFFFAOYSA-N Cc1cc(OCc2nnc(-c3cc(-c4cc(F)c(Cl)cc4Cl)nc4ccccc34)o2)ccc1Cl chembl_34, spark 5.0 5.0 [] [] [] fungi +LPHRYPKINPGRFI-UHFFFAOYSA-N Fc1cc(-c2cc(-c3nnc(COc4ccccc4Cl)o3)c3ccccc3n2)c(Cl)cc1Cl chembl_34, spark 5.0 5.0 [] [] [] fungi +DWHCNOMAIPOWGM-CNHKJKLMSA-N O=C(O)C(Cc1c[nH]cn1)/N=C/c1c[nH]c2ccccc12 chembl_34 4.5 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +CQVUUWXNVFQZEO-LICLKQGHSA-N O=S(=O)(O)Oc1ccccc1/N=C/c1c[nH]c2ccccc12 chembl_34 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BZUSNHPBKKLYPK-SRZZPIQSSA-N O=S(=O)(O)c1cc(O)c(/N=C/c2c[nH]c3ccccc23)c2ccccc12 chembl_34 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ILOLDUBZKMFYIZ-LICLKQGHSA-N Oc1ccccc1/N=C/c1c[nH]c2ccccc12 chembl_34 4.5 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SUKFVKQDCCVTGC-LZYBPNLTSA-N CC(C)C(/N=C/c1c[nH]c2ccccc12)C(=O)O chembl_34 4.5 4.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GPQPOJWKDXVOEG-RQZCQDPDSA-N CC(C)CC(/N=C/c1c[nH]c2ccccc12)C(=O)O chembl_34 4.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ULPMTJNGMQNSKD-VIZOYTHASA-N O=C(O)CC(/N=C/c1c[nH]c2ccccc12)C(=O)O chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DOXULYNRJBLVIJ-LZYBPNLTSA-N O=C(O)CCC(/N=C/c1c[nH]c2ccccc12)C(=O)O chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +JAXBNUCYKYFXIK-UKLKVIMBSA-N CN(C)/C=N/S(=O)(=O)c1ccc(-n2cc(/C=N\N=c3/scc(-c4ccc(Br)cc4)n3-c3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SLRUKOOLECYYPS-SUOUTXFWSA-N Cc1ccc(-n2c(-c3ccc(Br)cc3)cs/c2=N\N=C/c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FVHFNZVZSAHKLX-CORSAPKXSA-N CN(C)/C=N/S(=O)(=O)c1ccc(-n2cc(/C=N\N=C3/SCC(=O)N3c3ccccc3)c(-c3ccccc3)n2)cc1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CKGFQGUNTVVRJB-BIZUNTBRSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)S1)c1ccc(Cl)cc1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] fungi +AUIRBTRNHPVCKB-UZWMFBFFSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)S1)c1ccc(C)cc1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +KJVNIHWPOYTYGG-AJBULDERSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)S1)c1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] fungi +ZOIFEYWRVOGYAD-LAQXCBALSA-N CN(C)/C=N/S(=O)(=O)c1ccc(-n2cc(/C=N\N=C3/SCC(=O)N3c3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OCONDAUZMGJVHB-KZMAYGFYSA-N Cc1ccc(N2C(=O)CS/C2=N\N=C/c2cn(-c3ccc(S(=O)(=O)/N=C/N(C)C)cc3)nc2-c2ccccc2)cc1 chembl_34, spark 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +CRQBIWHIRMTZOE-HELJCMSJSA-N CN(C)/C=N/S(=O)(=O)c1ccc(-n2cc(/C=N\N=c3/scc(-c4ccc(Br)cc4)n3-c3ccccc3)c(-c3ccccc3)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MCZLKALRKWTFGP-OVVQPSECSA-N CN(C)/C=N/S(=O)(=O)c1ccc(-n2cc(-c3nnc(Nc4ccccc4)s3)c(-c3ccccc3)n2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] fungi +UMFCGDINMTVYJA-OGLMXYFKSA-N CN(C)/C=N/S(=O)(=O)c1ccc(-n2cc(-c3nnc(Nc4ccc(Cl)cc4)s3)c(-c3ccccc3)n2)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +YIJXLNJMGSZDRV-MTDXEUNCSA-N Cc1ccc(Nc2nnc(-c3cn(-c4ccc(S(=O)(=O)/N=C/N(C)C)cc4)nc3-c3ccccc3)s2)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JTICGIGGGBAZMN-JRPFFNMBSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +QUZHZFAQJATMCA-WBTOSAGASA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC chembl_34 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +UOBCNJLEZZVBAR-UDZAXKQOSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +RPCRXZBJVNWULI-ZSDWXYMLSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +NGYQMDHCTBNAHL-QLNOWLKDSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +JISJDNWWHNLIIP-ZDUAOIQGSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +BROOMPUVDPTGEG-JLHGMIPQSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC chembl_34 4.0 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +JALLQWRSDPDSNI-RBZFPXEDSA-N N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@H]1OCCC[C@H]1CN3 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GPDAKGFPVLLRHM-UHFFFAOYSA-N C=CC1(C)CCNc2c3c(-c4ccccc4)cc(C(F)(F)F)c(C#N)c3nn21 chembl_34, spark 4.0 4.0 gram-positive +GYMJXDPUPLXZJD-RBZFPXEDSA-N N#Cc1c(C(F)(F)F)cc(-c2ccccc2)c2c3n(nc12)[C@H]1OCCC[C@H]1CN3 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AZUQTQOSKRFVKV-UHFFFAOYSA-N C=CC1(C)CCNc2c3c(C(F)(F)F)cc(-c4ccccc4)c(C#N)c3nn21 chembl_34, spark 4.0 4.0 gram-positive +DQTFFRVEBPRVQW-UHFFFAOYSA-N CC1(c2ccccc2)CCNc2c3c(C(F)(F)F)cc(-c4ccccc4)c(C#N)c3nn21 chembl_34, spark 4.0 4.0 gram-positive +RIOVTIYWCSJBGF-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)C(c1ccccc1)CCN3 chembl_34, spark 4.0 4.75 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +WIKSFKMSAGYNQF-CCLHPLFOSA-N N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@@]1(c2ccccc2)CCCC[C@H]1CN3 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GYTVLVTWNDQJMO-GUYCJALGSA-N N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@H]1C=CC[C@H]1CN3 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CIDZJJFBKKWKLZ-KSSFIOAISA-N N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@H]1C=CCC[C@H]1CN3 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PMPJJFLFQLIMHN-QMHKHESXSA-N N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c2c3n(nc12)[C@H]1c2ccccc2C[C@H]1CN3 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HHAARHVHSULJOQ-QPSGOUHRSA-N Clc1ccc(-c2csc(N/N=C/c3cc(Cl)cc(Cl)c3Cl)n2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XWZCVFBBXPVLPX-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +LAWXIWFJDWMTMU-GEVRCRHISA-N NC(=O)c1cc(-c2csc(N/N=C/c3cc(Cl)cc(Cl)c3Cl)n2)ccc1O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DEUXBTXGUQIKFE-UHFFFAOYSA-N COc1ccc(-c2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IWWKHAHGGFGFLA-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +JEWLVGTWPSSDBR-ODCIPOBUSA-N COc1ccc(-c2csc(N/N=C/c3cc(Cl)cc(Cl)c3Cl)n2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +MAMTUXSVPLGYTM-ODCIPOBUSA-N CSc1ccc(-c2csc(N/N=C/c3cc(Cl)cc(Cl)c3Cl)n2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +HXOPBPNJZAUOJF-UHFFFAOYSA-N Cc1cc(C)nc(SCc2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)n1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JYAHTNMSGLYEAS-UHFFFAOYSA-N CN1CCN(Cc2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)CC1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QVQNUMOXCWBTNP-UHFFFAOYSA-N Clc1ccc(-c2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WNIBYZSFKUNCEJ-UHFFFAOYSA-N NC(=O)c1cc(-c2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)ccc1O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BVUSKVBHFYZZGD-UHFFFAOYSA-N CSc1ccc(-c2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GKKJNPRWHPRFSN-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nc(CN3CCOCC3)cs2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LFISOAAWJLTVQZ-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nc(-c3cccnc3)cs2)c1 chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XTSOVTJNCKEDIO-IFRROFPPSA-N Clc1cc(Cl)c(Cl)c(/C=N/Nc2nc(-c3cccnc3)cs2)c1 chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PWUYFPMCIOJAAO-UHFFFAOYSA-N Clc1cc(Cl)c(Cl)c(-c2nc(CN3CCCCC3)cs2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JXVMCKGGOBELNB-IFRROFPPSA-N O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Cl)cc(Cl)c3Cl)n2)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +OUJQBUXRTQREFR-RPPGKUMJSA-N Clc1cc(Cl)c(Cl)c(/C=N/Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +FVJOHOGXJXYKGY-NNWDGRSSSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-positive +JLWHDDQSZQYLJI-RGVLZGJSSA-N S=c1[nH]nc(Cc2c[nH]c3ccccc23)n1/N=C/c1ccccc1 chembl_34 4.0 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XULUAANRYGYBQN-UHFFFAOYSA-N CN(C)c1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IKRSTTAURHCRCY-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1 chembl_34 4.0 4.0 4.0 fungi +HCYXGGKJUUXCQT-UHFFFAOYSA-N Cc1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BHGLOJFLDGAMED-UHFFFAOYSA-N Clc1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VRRWBLDVXYFHBN-UHFFFAOYSA-N c1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CGNKOMRFZKFCDJ-WSDLNYQXSA-N CN(C)c1ccc(/C=N/n2c(Cc3c[nH]c4ccccc34)n[nH]c2=S)cc1 chembl_34 4.0 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RVXVSOOTCMKXEA-KEBDBYFISA-N O=[N+]([O-])c1ccc(/C=N/n2c(Cc3c[nH]c4ccccc34)n[nH]c2=S)cc1 chembl_34 4.0 4.0 4.0 fungi +XOZIQTZHOASSTJ-SRZZPIQSSA-N Cc1ccc(/C=N/n2c(Cc3c[nH]c4ccccc34)n[nH]c2=S)cc1 chembl_34 4.0 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SDMBQKABOHUFCI-UFFVCSGVSA-N S=c1[nH]nc(Cc2c[nH]c3ccccc23)n1/N=C/c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AJJKWPRKSZSVAX-YVHASNINSA-N O=C1N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2cccc(n2)C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc1n2 chembl_34, spark 5.0 4.0 5.0 [] [] [] fungi +IJZSSAPWSQBZGH-KBJUPQRZSA-N O=C1N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2ccc(s2)C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc1c2 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +GDGKSQZEJZGZEM-KEKSMWEKSA-N O=C1N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2ccc(s2)C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc1n2 chembl_34, spark 5.0 4.0 5.0 [] [] ['Amino acids and Peptides'] fungi +BVNATKMBBRCQGG-VZNYXHRGSA-N O=C1N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2cccc(c2)C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc1c2 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +DDWUSBNGLJTOQA-QUAHOIDUSA-N O=C1O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc(n2)C(=O)N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2cccc1c2 chembl_34, spark 4.5 4.0 5.0 [] [] [] fungi +LUAYFJGFQXEDKI-QUAHOIDUSA-N O=C1N[C@@H]2c3ccccc3C[C@@H]2OC(=O)c2cccc(n2)C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2cccc1c2 chembl_34, spark 5.0 4.0 5.0 [] [] [] fungi +YMFUHANAEZXFTF-NWLFKIOUSA-M CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)S(=O)(=O)[O-].Cl.Cl.Cl.[Na+] chembl_34 5.0 6.0 4.0 gram-negative +ZWYIYHKVZSPZJQ-MVZYXQGASA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SDLIVQWEMYAPJV-PXBBAZSNSA-N CN[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 chembl_34 5.5 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +NGHVJLRUSLKWSV-PXBBAZSNSA-N CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34 5.0 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +ZVJHDZDKTAFFTJ-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2C3CCC4CC(NCCCNCCCCNCCCN)CCC4(C)C3CCC12C chembl_34 5.5 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YPCIPOHHHPFZHM-RTTISAPCSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.5 4.5 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +YVDOMSWADMLYIM-PZSQHWECSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.5 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +YKBCGZADLMFJPQ-XWEDIQBQSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ORPDGDBKUOHGBE-UHFFFAOYSA-N CNC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1 chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +DFCJPXSNVVSICP-BWVDWJPHSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +RJNGJYWAIUJHOJ-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +UIEZWLYBAMZLHW-FLRGOTCDSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CJNIQTILKDHCBB-OCBUSCMESA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +OSEGKKXKKFOBIS-AXYOXNHISA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +KEHTXCPJDXJHLN-FLRGOTCDSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WPEZRTUHCJUFJO-BWVDWJPHSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.5 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +OTWHNMNAWANFMF-OCBUSCMESA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +HQNOVTVJJXVGAC-AXYOXNHISA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](NCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +LTLYCWKTAIEZCJ-RWFZIKKDSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +NRHXTXNXPJPHKE-UHFFFAOYSA-N Cc1cc(C)c(CC(O)CCl)c(C)c1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +HDDOJQWMHSEGDI-MOHJPFBDSA-N Cc1cc(C)c(C/C(=N/OCC(=O)NN)c2cc3ccccc3o2)c(C)c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MZMSLTWSFBEUDS-ZZIIXHQDSA-N Cc1cc(C)c(C/C(=N\OC(=O)Cc2ccccc2)c2cc3ccccc3o2)c(C)c1 chembl_34, spark 4.0 4.0 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NPMLEQFNSLVAOE-SLEBQGDGSA-N Cc1cc(C)c(C/C(=N\OC(=O)c2ccccc2)c2cc3ccccc3o2)c(C)c1 chembl_34, spark 5.0 4.0 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BRCCVMTWANIZKL-HIXSDJFHSA-N CCOC(=O)CO/N=C(\Cc1c(C)cc(C)cc1C)c1cc2ccccc2o1 chembl_34, spark 4.0 4.0 4.0 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KLIRJXBSNGCFLP-DYTRJAOYSA-N CO/N=C(\Cc1c(C)cc(C)cc1C)c1cc2ccccc2o1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OMYFNJUBLMRODT-XLNRJJMWSA-N Cc1cc(C)c(C/C(=N/NC(N)=O)c2cc3ccccc3o2)c(C)c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WTTRUUPMONUETR-UHFFFAOYSA-N Cc1cc(C)c(CC(O)c2cc3ccccc3o2)c(C)c1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +GXVGTIRUNCJORV-JZJYNLBNSA-N Cc1cc(C)c(C/C(=N/O)c2cc3ccccc3o2)c(C)c1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GBJFBMIGPQLYIR-UHFFFAOYSA-N Cc1cc(C)c(CC(=O)CSC#N)c(C)c1 chembl_34, spark 4.0 4.0 4.0 fungi +JZXZUQCIHPAENF-UHFFFAOYSA-N Cc1cc(C)c(CC(=O)CCl)c(C)c1 chembl_34, spark 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DOFBRCXRLYRBHR-VHSXEESVSA-N CO[C@H]1C(=O)N(SC)[C@H]1c1ccccc1Cl chembl_34 5.0 [] [] [] fungi +UOJQVKJSJVULOG-RJHAJULLSA-N CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCCCNC(=N)N)C3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 5.0 [] [] ['Terpenoids'] fungi +LRDWHMBNXVZVHJ-MCRPIMJISA-N CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCc4cnc[nH]4)C3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +GPJGNNXTWYGEKW-HBYKIKMKSA-N CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC[S+](C)[O-])C3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 gram-positive +LFNCMNCYNZAWKR-UHFFFAOYSA-N Cc1ccc(C=O)c(-c2ccc(N(C)C)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZEEUCCHTSYDOEA-UHFFFAOYSA-N CC1(c2cccs2)CC(c2ccc(-c3ccccc3)cc2)=CC=C1C=O chembl_34 5.0 [] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +MEXHJHHIASHRQM-RBUKOAKNSA-N CC(C)=CC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 gram-positive +WVOLTBSCXRRQFR-DLBZAZTESA-N C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O chembl_34 6.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +IRMPFYJSHJGOPE-UHFFFAOYSA-N CCCCCc1cc(O)cc(O)c1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +OWSPBIWYEIHDKZ-OQLLNIDSSA-N CCCCCc1cc(O)c(C/C=C(\C)CCC(O)C(C)(C)O)c(O)c1 chembl_34 4.5 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides'] gram-positive +JFJAMLJGMDJCRJ-SFQUDFHCSA-N CCCCCc1cc(O)cc(O)c1C/C=C(\C)CCC=C(C)C chembl_34 6.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +YWEZXUNAYVCODW-RBUKOAKNSA-N C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC chembl_34 6.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +VBGLYOIFKLUMQG-UHFFFAOYSA-N CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 chembl_34 6.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +CYQFCXCEBYINGO-IAGOWNOFSA-N CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 chembl_34 6.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +UCONUSSAWGCZMV-HZPDHXFCSA-N CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2 chembl_34 5.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +RSOBBJCWWQRAAM-GHRIWEEISA-N CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)OC chembl_34 4.0 ['Cannabinoids', 'Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +QXACEHWTBCFNSA-SFQUDFHCSA-N CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1 chembl_34 6.0 5.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +SEEZIOZEUUMJME-FOWTUZBSSA-N CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O chembl_34 5.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +UVOLYTDXHDXWJU-UHFFFAOYSA-N CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2 chembl_34 6.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +QHMBSVQNZZTUGM-ZWKOTPCHSA-N C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O chembl_34 6.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +LCTVADJHTMOQRD-UHFFFAOYSA-N c1cncc(Nc2csc3ccccc23)c1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MNZYMGHMNLARMD-UHFFFAOYSA-N CCOC(=O)c1sc2ccccc2c1Nc1ccc(O)cc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KVYKXZVRSXHFBC-UHFFFAOYSA-N CCOC(=O)c1sc2ccccc2c1Nc1cccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VAXXEWKDAFNOLD-UHFFFAOYSA-N CCOC(=O)c1sc2ccccc2c1Nc1ccc(O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YMMHDITUHQNNKU-DKTKHUEWSA-N C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(CO)CO)CCC=C(CO)CO chembl_34 5.0 ['Acyclic triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YYGNTYWPHWGJRM-AAJYLUCBSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C chembl_34 4.5 ['Acyclic triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +WLDUOXXQVAUYEN-SECBINFHSA-N O=S(=O)(Cc1nnc(S)s1)C1=NNC[C@@H]1c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +PKSDNBRVXDBSML-SECBINFHSA-N Nn1c(S)nnc1CS(=O)(=O)C1=NNC[C@@H]1c1ccc(Cl)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +ZCIISRQCZYHHLI-SECBINFHSA-N Nn1c(S)nnc1CS(=O)(=O)C1=NNC[C@@H]1c1ccccc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WJMDSPCWFQLKIN-UHFFFAOYSA-N Clc1ccc(Nc2nc3ccccc3[nH]2)cc1Cl chembl_34 5.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GQZHDNNOQDMUHG-UHFFFAOYSA-N Clc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SEJDBVJBMCYLJA-UHFFFAOYSA-N FC(F)(F)c1ccc(Cl)c(Nc2nc3cc(Cl)ccc3[nH]2)c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KPVSTBUHSWHXOI-UHFFFAOYSA-N Clc1ccc(Oc2ccccc2Nc2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YCZYKNPVSDMSBF-UHFFFAOYSA-N Fc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DYYHUQLVHAVKMC-UHFFFAOYSA-N Clc1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DJSBABOMGYZBDL-UHFFFAOYSA-N Fc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1Cl chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UAQVDTCDICGYIK-UHFFFAOYSA-N FC(F)(F)c1cc(Nc2nc3cc(Cl)ccc3[nH]2)ccc1Cl chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HZLJCQJNRBJTQI-UHFFFAOYSA-N FC(F)(F)c1cccc(Nc2nc3cc(Cl)ccc3[nH]2)c1 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QULRLINBIIMKHE-UHFFFAOYSA-N Clc1cc(Cl)cc(Nc2nc3cc(Cl)ccc3[nH]2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DOQNOINMSNUOAJ-UHFFFAOYSA-N Fc1cc(F)cc(Nc2nc3cc(Cl)ccc3[nH]2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ODZGXOAQGYUWCW-UHFFFAOYSA-N Fc1cccc(Nc2nc3cc(Cl)ccc3[nH]2)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XNFWVBPQPYWMGE-UHFFFAOYSA-N Fc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NXPJSIQURRPXSH-UHFFFAOYSA-N Clc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FSFBEVJIGLYMIA-UHFFFAOYSA-N [N-]=[N+]=Nc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 5.5 gram-positive +INUULIAUKJJYOR-UHFFFAOYSA-N Clc1ccc2[nH]c(Nc3ccc(Br)cc3)nc2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IYXKHSVZPKNRIC-UHFFFAOYSA-N FC(F)(F)Oc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ALLOTYDUFSDLCW-UHFFFAOYSA-N FC(F)(F)c1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZOFOQSNFVIVZGY-UHFFFAOYSA-N COc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OZVHYCTUYZLWLU-UHFFFAOYSA-N FC(F)(F)c1ccc2c(c1)nc(Nc1ccccc1)n2Oc1ccc(Cl)cc1 chembl_34 7.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VIUMPXYKVAVUMS-UHFFFAOYSA-N Fc1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GZRKSMNXEFVNJE-UHFFFAOYSA-N Clc1ccc(Nc2nc3cc(Br)ccc3[nH]2)cc1Cl chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +UYPROHXGNUIRSI-UHFFFAOYSA-N Clc1ccc(Nc2nc3cc(I)ccc3[nH]2)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SDPPUGJPFCJAPV-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 6.0 gram-positive +FYSJRCQRQZIEBE-UHFFFAOYSA-N FC(F)(F)c1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +FEFJWCOMSSPTNR-UHFFFAOYSA-N N#Cc1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OBDRFRCYCRDMQC-UHFFFAOYSA-N COC(=O)c1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QQJUVNOLHQALBB-UHFFFAOYSA-N Nc1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +PXKLOZCDWJJDCY-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]c(Nc3ccc(Cl)cc3)nc2c1 chembl_34 6.0 gram-positive +OGRMLWZQTQLAAX-UHFFFAOYSA-N Clc1ccc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1Cl chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +CKOGLYBSLVAQAO-UHFFFAOYSA-N Clc1ccc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MNYKQGBNVJDCFU-UHFFFAOYSA-N Cc1cc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OPYGFNJSCUDTBT-PMLPCWDUSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C chembl_34, spark 5.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UPTPFNOEFZILPS-WJDWOHSUSA-N CCOC(=O)/C(=C\Nc1ccc(O)cc1)c1ccc(Cl)cc1 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UBPAKZCZCJUQJU-KAMYIIQDSA-N CCOC(=O)/C(=C\Nc1ccccc1F)c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AFSQBTQYMBACON-WJDWOHSUSA-N CCOC(=O)/C(=C\Nc1ccc(F)cc1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IUBWDSVKAXYFBB-UVTDQMKNSA-N CCOC(=O)/C(=C\Nc1cc(Br)c(OC)c(Br)c1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YWPDHOMNNTVPQU-GXDHUFHOSA-N CCOC(=O)/C(=C/Nc1ccc(F)cc1F)c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YWPDHOMNNTVPQU-UVTDQMKNSA-N CCOC(=O)/C(=C\Nc1ccc(F)cc1F)c1ccc(Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NWDLHOBECCRQDZ-GXDHUFHOSA-N CCOC(=O)/C(=C/Nc1ccc(Br)cc1Br)c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NWDLHOBECCRQDZ-UVTDQMKNSA-N CCOC(=O)/C(=C\Nc1ccc(Br)cc1Br)c1ccc(Cl)cc1 chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NCODCHMMORQKHV-GXDHUFHOSA-N CCOC(=O)/C(=C/Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MTYXOZOZSVZQSJ-UKTHLTGXSA-N CCOC(=O)/C(=C/Nc1cc(Br)c(O)c(Br)c1)c1ccc(Cl)cc1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IUBWDSVKAXYFBB-GXDHUFHOSA-N CCOC(=O)/C(=C/Nc1cc(Br)c(OC)c(Br)c1)c1ccc(Cl)cc1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KEZAXNCUHSZBQW-XSFVSMFZSA-N CCOC(=O)/C(=C/Nc1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UPNYZWYTINOGGE-LDADJPATSA-N CCOC(=O)/C(=C/Nc1cc(OC)cc(OC)c1)c1ccc(Cl)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UPNYZWYTINOGGE-PDGQHHTCSA-N CCOC(=O)/C(=C\Nc1cc(OC)cc(OC)c1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UPTPFNOEFZILPS-LFIBNONCSA-N CCOC(=O)/C(=C/Nc1ccc(O)cc1)c1ccc(Cl)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DUEGAKJPWMLZGB-XDJHFCHBSA-N CCOC(=O)/C(=C/N1CCCc2ccccc21)c1ccc(OC)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QRGYYIQBMTUIOC-NBVRZTHBSA-N CCOC(=O)/C(=C/N1CCCc2ccccc21)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UBPAKZCZCJUQJU-SDNWHVSQSA-N CCOC(=O)/C(=C/Nc1ccccc1F)c1ccc(Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AFSQBTQYMBACON-LFIBNONCSA-N CCOC(=O)/C(=C/Nc1ccc(F)cc1)c1ccc(Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MTYXOZOZSVZQSJ-LCYFTJDESA-N CCOC(=O)/C(=C\Nc1cc(Br)c(O)c(Br)c1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JYWWBHCZYATUHE-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)cc(-c3ncccc3F)c2[nH]1 chembl_34 7.5 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +XTMGTPTXHXWURI-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-c3ccccn3)c2[nH]1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +YVYGZNXCUWXRQN-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-n3cccn3)c2[nH]1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +FZCBZBWWMSICME-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cncnc3)cc(-n3cccn3)c2[nH]1 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +IXXRRXMYIMRHHE-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2[nH]1 chembl_34, spark 7.75 6.0 9.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DIIRMLRBGBCXMK-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-n3cccn3)c2[nH]1 chembl_34, spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VJBJRURYRWMPOS-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NC)c2[nH]1 chembl_34, spark 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OWUDSPGWMNOZFU-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)OC)c2[nH]1 chembl_34, spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PCWGVOYQPPLYQR-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)c(C)cc2[nH]1 chembl_34 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BZHOCXNKZAJZJC-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)c(F)cc2[nH]1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ULFIHHOZULSWER-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)c(F)cc2[nH]1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JNNGDPHORQARNC-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cncnc3)ccc2[nH]1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KWSSMBHDMXPYIA-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)ccc2[nH]1 chembl_34 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VMFOCQGPXUINDE-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(OCc3ccccc3)c2[nH]1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CWLNVKFAQINOMH-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cccnc3)c2[nH]1 chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OTZGDJFOSDFRBQ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)c(N3CCCCC3)cc2[nH]1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +SIJUCHAWQHDVQI-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OC)cc2[nH]1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FBDWLRILNPJXBO-UHFFFAOYSA-N C(#Cc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1 chembl_34 4.0 4.0 gram-positive +JDRFPSKCRXFTCB-UHFFFAOYSA-N COC(=O)n1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 chembl_34 4.0 4.0 gram-positive +LUZRQRXJENDANL-UHFFFAOYSA-N CCCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 chembl_34 4.0 4.0 gram-positive +PFKIPGUUUFXWRL-UHFFFAOYSA-N CCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 chembl_34 4.0 4.0 gram-positive +CUTKQWJOCHTMET-UHFFFAOYSA-N Cn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 chembl_34 4.0 4.0 gram-positive +RPIZLSUUPFUFAK-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)n2c(-c3ccc(C#Cc4ccccc4)cc3)nc3ccccc32)cc1 chembl_34 4.0 4.0 gram-positive +WYFDRIPOOMGOPZ-UHFFFAOYSA-N CC1(C)CCSc2ccc(C#Cc3ccc(-c4nc5ccccc5[nH]4)cc3)cc21 chembl_34 4.0 4.0 gram-positive +YEVZVTXPSBYHEA-UHFFFAOYSA-N Cn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 chembl_34 3.0 4.0 gram-negative +XOOHSDXKYOYPQE-UHFFFAOYSA-N CC1(C)CCSc2ccc(C#Cc3ccc(-c4nc5ccccc5n4S(=O)(=O)C(F)(F)F)cc3)cc21 chembl_34 3.0 4.0 gram-negative +FGQIJTLBSCNHIJ-UHFFFAOYSA-N CCCCOC(=O)n1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +MITLHYYERDZTNK-UHFFFAOYSA-N CCOC(=O)n1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +SXQHKLQRXGNALN-UHFFFAOYSA-N CCCn1c(-c2ccc(C#Cc3ccc4c(c3)C(C)(C)CCS4)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +PLVWFNVZWLBTTM-UHFFFAOYSA-N O=S(=O)(n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21)C(F)(F)F chembl_34 3.0 3.0 gram-positive +JCWSLYXCTMBEHZ-UHFFFAOYSA-N CC(C)COC(=O)n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +PQVLTXJIIRTCQF-UHFFFAOYSA-N CCCCOC(=O)n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +XRGVOCMXRYGNFU-UHFFFAOYSA-N CCOC(=O)n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +BAQVYHXHRDCUHD-UHFFFAOYSA-N COC(=O)n1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +COWGIFPHNNXPTQ-UHFFFAOYSA-N CCCCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +QHFOYUYGGLKRNZ-UHFFFAOYSA-N CCCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +YLZAFUMSVOQULE-UHFFFAOYSA-N CCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21 chembl_34 3.0 3.0 gram-positive +VIYVJGBMELIOJX-UHFFFAOYSA-N CC(=O)c1ccc(N2CC(Cn3cc(CCO)nn3)OC2=O)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PGQRFQPZSCUCFY-UHFFFAOYSA-N CC(=O)c1ccc(N2CC(Cn3ccnn3)OC2=O)cc1 chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WXIBMYGOGQQGHB-DXSQGCQQSA-N C=C1[C@H]2CC3=C[C@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H](OC(C)=O)[C@@]4(C)[C@@]34OO[C@]1(O)[C@H]4[C@H]2O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +STKAPMLMWWTKPK-FBCMHIKGSA-N C=C1[C@H]2C[C@@]3(C[C@H](OC(C)=O)[C@@H]4C(C)(C)CCC[C@@]4(C)C3=CC2=O)[C@@H]1OC(C)=O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +SJBAJXDYZYYRNB-PXVQDQMGSA-N C=C1[C@@H]2CC=C3[C@](C2)(C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]32C)[C@@H]1OC(C)=O chembl_34 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MGAQBUXQYBWJAX-DQEBDXAXSA-N C=C1[C@@H]2CC=C3[C@](C2)(C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]32C)[C@@H]1OC(C)=O chembl_34 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OUOLSVCEHYECNL-JLBPZFPESA-N C=C1C(=O)[C@@]23C[C@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)C2=C[C@@H](O)[C@@H]1C3 chembl_34 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XFKVVBCVBXGLMH-JNEANYDJSA-N C=C1C(=O)[C@@]23C[C@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H](OC(C)=O)[C@@]4(C)C2=C[C@@H](O)[C@@H]1C3 chembl_34 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YIJXBKFSIVNTTM-YIMRWAPYSA-N CC(=O)O[C@H]1C[C@@]23C[C@@H](C(=O)C=C2[C@]2(C)[C@@H](OC(C)=O)CCC(C)(C)[C@@H]12)[C@@H](C)C3=O chembl_34 4.0 ['Cassane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZQLDTRWXXBIPHC-GLFHXRGXSA-N C=C1C(=O)[C@]23C[C@H]1C(=O)C=C2[C@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1[C@@H](OC(C)=O)C3 chembl_34 4.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OHNGGDWXWSQAPD-PLXVFXNJSA-N C=C1C(=O)[C@@H]2C3=C(C[C@H]1[C@@H]2O)C[C@H](O)[C@@H]1C(C)(C)CC[C@H](OC(C)=O)[C@@]31C chembl_34 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +QPXTVGNCBLYFBX-GPMMHRFPSA-N C=C1C(=O)[C@@H]2C3=C(C[C@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H](OC(C)=O)[C@@]34C)C[C@H]1[C@@H]2O chembl_34 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OQTRGEKFGFSPPJ-BPXJTYPRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCNCC5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KDPOQZZRGBVTRI-IRCOQKPLSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)CC5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OVUMHRZKHXVRHN-UTRKEBOOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(CN)CC5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +SGAKOLOUPRXACV-CIQYKMHYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SPDQGALBHBDSCQ-GVEJPPCOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)C(C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SPDQGALBHBDSCQ-JJYZWECUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)[C@@H](C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SPDQGALBHBDSCQ-WUVBMPATSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)[C@H](C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SPDQGALBHBDSCQ-CMFCGGLRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](N)C5)ncnc43)[C@@H](C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SPDQGALBHBDSCQ-HURPGSPHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](N)C5)ncnc43)[C@@H](C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OYCWJUXBBIDEHU-YJVVACRDSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(CNC)C5)ncnc43)[C@@H](C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OYCWJUXBBIDEHU-ZBOZHIDDSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](CNC)C5)ncnc43)[C@@H](C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JLUBCWZOXZRZTN-YRQUWTKDSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)CC5)ncnc43)[C@@H](C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NTNSJOSYYFNGQW-MGSWFRRLSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)C(CC)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XDPKWNGXTUUIMZ-DPNSCUDCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)C(C)(C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.0 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +KRWMLMYUWAHKOD-QBASTRRBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CC(C)N(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)C(C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.5 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KSRSLEDRBOGVTG-QBASTRRBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CC(C)N(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)CC2C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GKUUMHQKICRNAH-GVEJPPCOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)CC2C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +DGYOABDZELDYNH-NPZMTWSQSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)C[C@@H]2C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GKUUMHQKICRNAH-WUVBMPATSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)C[C@H]2C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OMDRGJMCEPPEOO-SMNRFEAESA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UCLNIUQQZQFDJU-CCGKYHGBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(NC)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ODNJYGZBPRFBSW-ADYVOZLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(NCC)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GJEIEDATVYRDEC-ADYVOZLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(N(C)C)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HKUZQOOFIBGMGP-CIQYKMHYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(CN)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 5.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KVQHQZWPPOSKRW-ADYVOZLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CCC(CNC)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 5.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KVQHQZWPPOSKRW-IJPISYDCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@H](CNC)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KVQHQZWPPOSKRW-GLORBGGKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CCn3cnc4c(N5CC[C@@H](CNC)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 7.0 6.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RGYCLWYENWJZSC-SMNRFEAESA-N C=C[C@]1(C)C[C@@H](OC(=O)CN(C)CCN(C)C(=O)CCn2cnc3c(N4CCC(N)C4)ncnc32)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl.Cl chembl_34 6.5 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +OZWVYJGZFCMQKR-SPEVQUTPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UZAKBGWICDLGJO-OGQXKDQVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JOEWXAMBCIJMBO-FEACMOHASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +TZJSSSUQNQHRSF-IPYMZJHTSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.5 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BPKAHFIFJHWRQZ-MMRLJPAGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BPKAHFIFJHWRQZ-NBUWKRSQSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BPKAHFIFJHWRQZ-YGPQYYONSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FKSFMRGRIYRVIU-QRVAUXBZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2CN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 6.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ANHIJNVPJGBTLX-SMIASPOHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JNRPMCZBVHCYRJ-FEACMOHASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCC2CN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CCO2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 6.5 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ZRIXFRYATXVCJV-SPEVQUTPSA-N CC[C@]1(C)C[C@@H](OC(=O)CSC2CCN(C(=O)CCn3cnc4c(N5CCNCC5)nc(N)nc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GRRSJMMPPQHUKJ-OGQXKDQVSA-N CC[C@]1(C)C[C@@H](OC(=O)COC2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BHKRQCGRIZMMHX-OGQXKDQVSA-N CC[C@]1(C)C[C@@H](OC(=O)CS(=O)(=O)C2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 6.5 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +MLEKTGCBRRSJNW-OGQXKDQVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC2CCN(C(=O)CCn3cnc4c(N5CCC(N)C5)ncnc43)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 6.5 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +KWNSFJPYRCAGHE-ATKQNGFISA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCCCN(C)C(=O)CCn2cnc3c(N4CCC(N)C4)ncnc32)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.5 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VKFYHTDEOYKNPM-UPVVLUJOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(C)C(=O)CCn2cnc3c(N4CCC(N)C4)ncnc32)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YIJBYBJNKTZJSO-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NALORMGZJQNJKI-ZDUSSCGKSA-N CCN1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)S1(=O)=O chembl_34 6.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HHUSBQSCNUFUCB-ACGXKRRESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC(C)NS3(=O)=O)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HVJLUULZWHOUSH-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KZQJFXWFKHJDBQ-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)S3(=O)=O)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FCYNBHMYWOQWJR-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccccc4)S3(=O)=O)c(F)c2)C(=O)O1 chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UTMXGERFVTXMFW-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 chembl_34 6.5 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RTJJOJMFSPZMRZ-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DUEVBZAFRUYWGS-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GKGACBYYMPKVJI-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCOS3(=O)=O)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NVYATFWOEQFFAO-HNNXBMFYSA-N CCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UUYMAFNARFAISQ-INIZCTEOSA-N CC(C)C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SKIGLUBHAWPLJF-SFHVURJKSA-N O=C(C1CCCC1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VQFDWYMTNMQBMW-IBGZPJMESA-N O=C(C1CCCCC1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XUEPOKTYBGGXOG-SFHVURJKSA-N CCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ILXARGBTTLLDIG-IBGZPJMESA-N CCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IFNVUOZSWBTPCY-FQEVSTJZSA-N CCCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LVSYIKFHOXPZRV-NRFANRHFSA-N CCCCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FXDKNQSWVYILDX-JRNXRQJMSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@H]4OCO[C@@H]4[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34, spark 5.0 4.25 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +VEGXETMJINRLTH-UHFFFAOYSA-N CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2O)OCC1(C)O chembl_34, spark 6.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +SCDFPLSRRWVXQF-UHFFFAOYSA-N O=c1[nH]c2c(c(=O)[nH]1)C(c1ccccc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 chembl_34, spark 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NWFCDRFDWVDULQ-UHFFFAOYSA-N O=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 chembl_34, spark 5.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PZNCTBLKMALIJE-UHFFFAOYSA-N O=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Br)cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 chembl_34, spark 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IJYYNKYCCFYUCB-UHFFFAOYSA-N Cc1ccc(C2c3c(-c4ccccc4)nn(-c4ccccc4)c3Nc3[nH]c(=O)[nH]c(=O)c32)cc1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +APXVSVMGXYYIML-UHFFFAOYSA-N O=c1[nH]c2c(c(=O)[nH]1)C(c1cccc([N+](=O)[O-])c1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 chembl_34, spark 6.0 6.0 gram-positive +CHPCAIBZNWKXLF-UHFFFAOYSA-N O=c1[nH]c2c(c(=O)[nH]1)C(c1ccccc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 chembl_34, spark 5.0 5.0 gram-positive +TVSXAGYTXUNTDT-UHFFFAOYSA-N O=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 chembl_34, spark 5.0 5.0 gram-positive +XSAOJRVUBPUEJI-UHFFFAOYSA-N O=c1[nH]c2c(c(=O)[nH]1)C(c1ccc(Br)cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 chembl_34, spark 5.0 4.75 gram-positive +ZKMAXEQBIKWYAG-UHFFFAOYSA-N Cc1ccc(C2c3c(-c4ccccc4)nn(-c4ccc([N+](=O)[O-])cc4)c3Nc3[nH]c(=O)[nH]c(=O)c32)cc1 chembl_34, spark 5.5 5.0 gram-positive +BQRQIGZBXDSMNI-UHFFFAOYSA-N O=c1[nH]c2c(c(=O)[nH]1)C(c1cccc([N+](=O)[O-])c1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 chembl_34, spark 5.5 5.0 gram-positive +NFJNEAWIKVVIPO-UHFFFAOYSA-N O=c1[nH]c(=S)[nH]c2c1C(c1ccccc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +WYKCCSXOXYAHPV-UHFFFAOYSA-N O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YRUJXFVYNYWIHD-UHFFFAOYSA-N O=c1[nH]c(=S)[nH]c2c1C(c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 chembl_34, spark 5.0 5.0 gram-positive +OSESOAXWBBLIST-UHFFFAOYSA-N O=c1[nH]c(=S)[nH]c2c1C(c1ccccc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 chembl_34, spark 5.0 5.0 gram-positive +SOYNQLJBHLNMLB-UHFFFAOYSA-N O=c1[nH]c(=S)[nH]c2c1C(c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 chembl_34, spark 5.0 5.0 gram-positive +UTICLAYXRSAGMN-UHFFFAOYSA-N O=c1[nH]c(=S)[nH]c2c1C(c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 chembl_34, spark 5.0 5.0 gram-positive +ADZLOUBFGBDJLC-GJFGYCNFSA-N O=C(CC1CC2CCC1C2)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DCKUADNWBVLNDJ-HNNXBMFYSA-N CC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JVTWLTOMYSKTRX-BQYQJAHWSA-N COc1cc(O)cc(/C=C/Sc2ccccc2)c1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NNGQIBZQMGWFMR-BQYQJAHWSA-N COc1ccc(O/C=C/c2cc(O)cc(OC)c2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PGYOIPWCLCUCAL-VOTSOKGWSA-N COc1cc(O)cc(/C=C/Oc2cccc(OC)c2)c1 chembl_34 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KFVVQPMPTMNXHC-VOTSOKGWSA-N COc1cc(O)cc(/C=C/Oc2cccc(C)c2)c1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HLVOANGXKWIPPP-BQYQJAHWSA-N COc1cc(O)cc(/C=C/Oc2ccccc2)c1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NTYPFMTWKQDIMT-NSCUHMNNSA-N COc1cc(O)cc(/C=C/c2ccsc2)c1 chembl_34 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RXCNNYSFWNPUEI-SNAWJCMRSA-N COc1cc(O)cc(/C=C/c2cccs2)c1 chembl_34 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JVIXPWIEOVZVJC-BQYQJAHWSA-N COc1cc(O)cc(/C=C/c2ccccc2)c1 chembl_34 5.0 4.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VULJTSMGGBGNOQ-BQYQJAHWSA-N COc1cc(O)cc(O/C=C/c2ccccc2)c1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RKLKKYLGSNVJMN-BQYQJAHWSA-N COc1cc(O)cc(/C=C/Oc2ccc(C)cc2)c1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +KIFNLJGFTPODBH-BQYQJAHWSA-N COc1cc(O)cc(/C=C/Oc2ccccc2C)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XXFVQWPLGWDJJA-UHFFFAOYSA-N CCCCCCCCCCCCN1C(=O)CSC12CCC(C(=O)C(N)Cc1ccccc1)CC2 chembl_34 4.0 [] [] [] fungi +FLYGUSNYKRVMER-UHFFFAOYSA-N Cc1c(N2CCCC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ONYLFUDCFNNJAP-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 4.0 5.5 [] [] ['Alkaloids'] gram-negative +YIVGSUPJSMHNEV-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +DPFMBSQJHAHCOR-UHFFFAOYSA-N Cc1c(N2CCC(CCN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +SMONLCFJGCJROJ-UHFFFAOYSA-N Cc1c(N2CCC(C(C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KLHRRKHRTCGGNK-UHFFFAOYSA-N Cc1c(N2CCC(C(C)(C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XBIVXXYLQONGDK-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HYSNAXRDIFGYKO-UHFFFAOYSA-N CCC(N)C1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +KGXTXEIQKMPDFR-UHFFFAOYSA-N Cc1c(N2CCC(C(N)c3ccccc3)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +SMONLCFJGCJROJ-GHMZBOCLSA-N Cc1c(N2CC[C@@H]([C@@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +SMONLCFJGCJROJ-MNOVXSKESA-N Cc1c(N2CC[C@H]([C@@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +SMONLCFJGCJROJ-QWRGUYRKSA-N Cc1c(N2CC[C@H]([C@H](C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DIXQWMSSZZHUQF-NWDGAFQWSA-N CN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +RSTPIMNUVMQFMQ-QWHCGFSZSA-N CCN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CRMZLNWHMIQNGH-UHFFFAOYSA-N Cc1c(N2CCC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +OMZBITCLETYKLW-UHFFFAOYSA-N Cc1c(N2CCCCC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +HSMQXQUUMWQMJA-UHFFFAOYSA-N O=C(Nc1cccc(C(F)(F)F)c1)c1cnccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OITRXFQJXBGAQQ-UHFFFAOYSA-N CC(C)(C)c1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)nc1Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UFMAHOLDSCSFMC-XNTDXEJSSA-N O=C(N/N=C/c1ccccc1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CUHHRVJRPCXTDE-CXUHLZMHSA-N O=C(N/N=C/c1ccccc1Br)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LSYUIYJPXRDLRH-CXUHLZMHSA-N O=C(N/N=C/c1cccc(Br)c1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WJDGJNGJDIMLRB-CXUHLZMHSA-N O=C(N/N=C/c1ccc(Br)cc1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BHNPCKGCEVFCOP-CXUHLZMHSA-N O=C(N/N=C/c1ccccc1Cl)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WAKQXHNWZWETLT-CXUHLZMHSA-N O=C(N/N=C/c1cccc(Cl)c1)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AMDRLZATAWMLKJ-CXUHLZMHSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IRBHNKPBXBJIAJ-CXUHLZMHSA-N O=C(N/N=C/c1cccc(F)c1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SVYYQPLGBPBEQO-CXUHLZMHSA-N O=C(N/N=C/c1ccc(F)cc1)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CRZNGFOOQVQWRG-LICLKQGHSA-N N#Cc1ccccc1/C=N/NC(=O)c1ccncc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +HLXSOCQPIOWIPS-LICLKQGHSA-N N#Cc1cccc(/C=N/NC(=O)c2ccncc2)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +KPJHKIZXTUPRIR-LICLKQGHSA-N N#Cc1ccc(/C=N/NC(=O)c2ccncc2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +NXYCDDZNBGFGMD-OQLLNIDSSA-N O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccncc1 chembl_34 5.0 acid-fast +GTORRVVNCWSJKS-OQLLNIDSSA-N O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccncc1 chembl_34 5.0 acid-fast +HLPMEKJZGSAPBE-OQLLNIDSSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccncc1 chembl_34 6.0 acid-fast +UGMKEUQMBKSHCP-MHWRWJLKSA-N COc1ccccc1/C=N/NC(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QSZLETGWRTXCSH-MHWRWJLKSA-N COc1cccc(/C=N/NC(=O)c2ccncc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MYEHAWYWNFNHPT-MHWRWJLKSA-N COc1ccc(/C=N/NC(=O)c2ccncc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WAFHBRSLNGYCQP-GZTJUZNOSA-N CCOc1ccccc1/C=N/NC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OYGCVWAYZVXUNI-GZTJUZNOSA-N CCOc1cccc(/C=N/NC(=O)c2ccncc2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WJVBIMBJLVWPNE-OQLLNIDSSA-N O=C(N/N=C/c1cccc(O)c1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MDBNSXGRUALOCE-XYTFLUEHSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccccc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 4.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PWDAZEBIOZXQRY-SCKLUERHSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCc3ccccc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LFFJXGMWKJGQHW-JWWYXEBASA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCCc3ccccc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VXWIQOZZCGBARY-WHCMVFNRSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCCCc3ccccc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RXHPASSXCQTTRP-NORLUEOZSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCCCCc3ccccc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WDVAPMUVIUALAX-KKBUKCHLSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCCCCCc3ccccc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CNXOGUGTTAMPHZ-KNLPIBCBSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3cccnc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DTFYGVHMUGDKJG-OAZRDRONSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccccc3Cl)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 4.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FRZRTRNQFQVMEP-UHFFFAOYSA-M CC1=C(C)C2(C)C3C(=O)N(OCC(O)C[N+](C)(C)CC(O)CON4C(=O)C5C(C4=O)C4(C)C(C)=C(C)C5(C)C4C)C(=O)C3C1(C)C2C.[Cl-] chembl_34 4.0 gram-positive +QUVGEKPNSCFQIR-UTOQUPLUSA-N C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +FHFASPWQZZWJBB-UHFFFAOYSA-N O=C(O)c1c(O)cccc1CCc1cc(O)c(O)cc1O chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CEUCMBLQZFAWPS-UHFFFAOYSA-N CCCCCCCCCCCCc1cccc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +YXHVCZZLWZYHSA-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O chembl_34 5.5 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +KAOMOVYHGLSFHQ-UTOQUPLUSA-N CCC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +ADFWQBGTDJIESE-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +MNEWERRRTDHMBQ-UHFFFAOYSA-N CCCCN(CCCC)CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 chembl_34 5.5 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BNOGMGRQPIPURV-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCCNCc3ccco3)cc(O)c12 chembl_34 5.0 5.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DYTQDTSBNCFGJE-UHFFFAOYSA-N CCCN(CCC)CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 chembl_34 5.0 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DNSSZIWMBMAHIX-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCNCc3ccco3)cc(O)c12 chembl_34 4.0 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KIKKWAVFTRJNKI-UHFFFAOYSA-N CCCN(CCC)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 chembl_34 4.5 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GZTAZHKDXNQNKY-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCN3CCNCC3)cc(O)c12 chembl_34 5.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KLTMGMMQIGZVQS-UHFFFAOYSA-N CCCCN(CCCC)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 chembl_34 5.0 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KUZXJMDUWUNZMW-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCN3CCNCC3)cc(O)c12 chembl_34 4.5 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SHZBNXVHGGTFJV-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCCN3CCCC3)cc(O)c12 chembl_34 4.5 5.0 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LFHNDTNONBAILE-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCn3cnc4ccccc43)cc(O)c12 chembl_34 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YIKYJZSJVNHXAV-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCN3CCCC3)cc(O)c12 chembl_34 4.5 5.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +IETVSWBUUJCVJN-UHFFFAOYSA-N CN1CCN(CCCCOc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)CC1 chembl_34 5.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DKASOPHTJITJDJ-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCN3CCCC3)cc(O)c12 chembl_34 4.0 5.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PAAXKEIJIYHRCZ-UHFFFAOYSA-N CCCCN(CCCC)CCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 chembl_34 4.5 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FAKNZEFUNQUEIX-UHFFFAOYSA-N CN1CCN(CCOc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)CC1 chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KFWXVGXRJSBHFX-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCN3CCOCC3)cc(O)c12 chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XMEGTNXAWSGYIV-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(OCCCN3CCNCC3)cc(O)c12 chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HMVMJQBTONNRKO-UHFFFAOYSA-N CCCN(CCC)CCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CCZUODJSOHJXIY-UHFFFAOYSA-N CN1CCN(CCCOc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)CC1 chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GAJAHWLIIGQLIK-GWFFWRAUSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3cccc(Cl)c3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SWXPSKJJTOVFRW-GWFFWRAUSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccc(Cl)cc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JMYLJQRPNMQJSJ-QWBSAYJJSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccccc3-c3ccccc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FZGJMIBQTYDRAH-HFKXDXNOSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3cccc(-c4ccccc4)c3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YYXXEJHXXOISAA-HFKXDXNOSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccc(-c4ccccc4)cc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BXGWPDJDTRXPSO-TYWPKFPYSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccc4ccccc4c3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PWDAZEBIOZXQRY-PTVPDWDMSA-N CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCc3ccccc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MFJQEKNPFKHQHP-DOOKAGJSSA-N CCCCCCCC/C=C\CCCC[C@@H]1CCC(=O)O1 chembl_34 6.0 ['Lactones'] ['Fatty esters'] ['Fatty acids'] acid-fast +JUUBCHWRXWPFFH-UHFFFAOYSA-N OCCc1ccc(O)c(O)c1 chembl_34, spark 5.0 4.0 4.0 ['Phenylethanoids'] ['Phenylethanoids (C6-C2)'] ['Shikimates and Phenylpropanoids'] gram-positive +HMJJHFRGTIXAIC-UHFFFAOYSA-N CC(=O)OCCc1ccc(OC(C)=O)c(OC(C)=O)c1 chembl_34 4.0 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZUIAYOSSPICPCA-UHFFFAOYSA-N S=c1ssnc1-c1ccccn1 chembl_34, spark 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WLXSTQWTBRADHP-BENRWUELSA-N CCOC(=O)c1nss/c1=N\c1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NBJKKLYWWGHMLD-UHFFFAOYSA-N S=c1ssnc1-c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OGBCPCPGYQRLSP-UHFFFAOYSA-N Cc1nssc1=S chembl_34 4.0 [] [] [] gram-positive +KUVFKPKHIHEXNX-UHFFFAOYSA-N CCOC(=O)c1nssc1=S chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +GVMUFFMCUCUGSJ-UJMJZUPHSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +YILADCUPVTWPHX-UJMJZUPHSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(N)=O chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +ADZPBZQZQLFDMD-DAPRAAHGSA-N CNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +QHFHISMPSXBHRZ-CDTLTNDPSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCO chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +ODHPYNZNDCLIQE-ODDJIKPLSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCCO chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +KJKAGKWTNHLOGS-WLEBYOKTSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCCN(C)C chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +LHLNRTLYPVAFGF-XTJYGEENSA-N CCOC(=O)CNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +LRDRXUAYYZFXJP-ASSDJWFVSA-N COC(=O)[C@H](CO)NC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +LRDRXUAYYZFXJP-VPIPTWAZSA-N COC(=O)C(CO)NC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +VLTQZJFMNURDRM-IITFIPBXSA-N COC(=O)[C@H](C)NC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +BJSSEKLOCUKIKH-COHCUDLJSA-N COC(=O)[C@@H](NC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2)C(C)C chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +VMEXZXKHGCIOCU-ARIRBOGWSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NC(C)(CO)CO chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +DVXQJKSBYGDLPF-NKYIDYIHSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)N(C)CC(O)C(O)C(O)C(O)CO chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +WOTSSJZGXSBTAA-PMVKPRTCSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)N1CCN(CCO)CC1 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +IDROHZNWFWROJB-SSTWLJMRSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +XWZPRJVFLIKCME-XUDSHMLLSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NC1C2CC3CC(C2)CC1C3 chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +BMYCLELZEDAHGA-GZUMTCCDSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](NCc3ccccc3S(=O)(=O)O)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +DWBDLQCQYFAOIN-IMBFRKENSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](NCc3ccc(N(C)C)cc3)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +FJPWYYZTQIYOQR-ODDJIKPLSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](NCCCN)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +LFGGLNWSUCWCEK-HOQIIZRASA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(CCCN)CCCN)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +AJJYEPZOZZRELF-ADXLFVHZSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](NC[C@]3(O)OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +AJJYEPZOZZRELF-LJXWNWBMSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](NC[C@]3(O)OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +OGTOKZCWJUQJGR-DPOVNZTQSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](NC[C@]3(O)OC[C@@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +LLENAHFMMMAMPJ-WEGQTSCZSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](NC(=O)C(N)CCCCN)[C@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +UEVRLCVBDJUNJX-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +CRSQMAGILQRTMC-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +IMAYRYRXLABKQX-UHFFFAOYSA-N Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccccc1)[n+]2[O-] chembl_34 6.0 acid-fast +OJLVUGGLBIOISO-UHFFFAOYSA-N COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccccc1)[n+]2[O-] chembl_34 6.0 acid-fast +VJEFHQWSMODUBG-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +ZRDJXRAQGUTXRE-UHFFFAOYSA-N Cc1cc2c(cc1C)[n+]([O-])c(-c1ccccc1)c(C#N)[n+]2[O-] chembl_34 6.0 acid-fast +CHGOQGQJJITGCQ-UHFFFAOYSA-N Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(F)cc1)c(C#N)[n+]2[O-] chembl_34 6.0 acid-fast +GHCITZLMAPABDB-UHFFFAOYSA-N N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +IBQONHUSQRCTDU-UHFFFAOYSA-N N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +SGGYCTLQRPLJLX-UHFFFAOYSA-N Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(Cl)cc1)[n+]2[O-] chembl_34 6.0 acid-fast +DTEHYGSCZCXPJE-UHFFFAOYSA-N COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(Cl)cc1)[n+]2[O-] chembl_34 6.0 acid-fast +XDEKHCCSZKACIB-UHFFFAOYSA-N Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(Cl)cc1)c(C#N)[n+]2[O-] chembl_34 6.0 acid-fast +GABXMBKYFYUSDC-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +FEUCIRQEQDNANQ-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])cc1 chembl_34 5.0 acid-fast +BBRQBZHJTAVYAO-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(C)ccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +OAMYEXGXNOTRKR-UHFFFAOYSA-N COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccc(C)cc1)[n+]2[O-] chembl_34 6.0 acid-fast +GRSRWFFYYXEFGY-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +WAGKXVZACXUBGC-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +AWLSIUNBAMYQFS-UHFFFAOYSA-N Cc1cc2c(cc1C)[n+]([O-])c(-c1ccc(OC(F)(F)F)cc1)c(C#N)[n+]2[O-] chembl_34 6.0 acid-fast +BCDGPCSDPINDJS-UHFFFAOYSA-N COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +YTEILYMPDFYVHN-UHFFFAOYSA-N COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +NXHLAWOIJFOBBG-UHFFFAOYSA-N COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(C)ccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +FERAKAVOXIACHF-UHFFFAOYSA-N COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(OC)ccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +DWXOYSAILRYDCW-UHFFFAOYSA-N COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1 chembl_34 5.0 acid-fast +ACCMCHSYOAMMEV-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +VQJUUMXAWFDGRT-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 6.0 acid-fast +XJLDIBFLNGWHHX-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(C)cc2[n+]1[O-] chembl_34 6.0 acid-fast +FRHZWJXJSZIQIM-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(OC)cc2[n+]1[O-] chembl_34 5.0 acid-fast +HMJXCGDMUMKQNF-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +QJMURKFDGLVGCQ-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] chembl_34 5.0 acid-fast +QVTMYMCKTQSTKG-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +QXFKZUTZJWGJGG-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +SQOVKYUSKPWUIM-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +GHHGCADQNWWOAT-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(C)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +ZWIMOYLIPRXHSH-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +JSKYLSNLVYBTRQ-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +PSPFLRBRFKLHEW-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +GMYDZHNKVOEAPE-UHFFFAOYSA-N CC(=O)c1c(C)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 6.0 acid-fast +ISBLIPQOSCSCFY-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 6.0 acid-fast +QDFDHPPHYHUKKB-UHFFFAOYSA-N Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] chembl_34 7.0 acid-fast +ACGSSWHBDXUVQB-UHFFFAOYSA-N Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3ccc(Br)cc3)ccc2n1 chembl_34 9.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VTFBGKCCERTJRA-UHFFFAOYSA-N Cc1cc(NC(=O)c2ccccc2)c2cc(NC(=O)Nc3cc(Cl)cc(Cl)c3)ccc2n1 chembl_34 8.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RVOJVMADFGBHSZ-UHFFFAOYSA-N Cc1cc(NC(=O)c2cccc(Cl)c2)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2n1 chembl_34 6.0 6.0 [] [] [] gram-positive +MLJMQLCYEUSRKR-UHFFFAOYSA-N Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1 chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +JRAFQVRRYHRBSS-UHFFFAOYSA-N CCN1CCN(CC(=O)Nc2cc(C)nc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +GRVVAUJTWQMLNM-UHFFFAOYSA-N Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3cc(Cl)cc(Cl)c3)ccc2n1 chembl_34 5.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NUSIAOWOKPDVNK-UHFFFAOYSA-N Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2n1 chembl_34 5.5 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BTCRRPPDWULGHT-UHFFFAOYSA-N Cc1cc(NC(=O)CN2CCN(C)CC2)c2cc(NC(=O)Nc3ccc(C)c(Cl)c3)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AJNHEEVPXLJFHK-UHFFFAOYSA-N CCN1CCN(CC(=O)Nc2cc(C)nc3ccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)cc23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VKPLPDIMEREJJF-UHFFFAOYSA-N COc1cccc(C(N)=O)c1 chembl_34 2.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +INYJNSBDHOVLAH-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +BROXCQAYHHQIQE-QNVXDBMFSA-N NCCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCc2nc(N)[nH]c2-c2cc(O)c3[nH]cc(O)c(=O)c3c2O)cc1Br chembl_34 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WBAKRNQLBTYHKM-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VUGDEHFWTAZJIC-UHFFFAOYSA-N CCC(C)NC(=N)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)NC(C)CC)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GNDZZIGATWJLMT-UHFFFAOYSA-N N=C(NC1CC1)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)NC7CC7)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +SXGBSZNGVZKFCH-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)s4)cc3)nc2c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FUPVQDFNQMVGFA-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(CCc4cc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cs4)cc3)nc2c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +QXKBXHIDQJARQS-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)nc4)cc3)nc2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +DNOZUODRTZEKLY-UHFFFAOYSA-N CC(C)NC(=N)c1ccc(CCc2ccc(-c3nc4cc(C(=N)NC(C)C)ccc4[nH]3)cc2)cc1 chembl_34 6.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NDXCDBBFIUYZEU-UHFFFAOYSA-N CCCCNC(=N)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)NCCCC)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +TUZMKMLOHCWZNG-UHFFFAOYSA-N N=C(NC1CCCC1)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)NC7CCCC7)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OMEPCHDQGRPORD-UHFFFAOYSA-N N=C(c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)N7CCCC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCCC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AXYRSXLUHYNDFB-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cn4)cc3)nc2c1 chembl_34 5.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +DALZQMDCMBVXHC-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CRJKMVBZNGGUSS-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6cc(C(=N)N)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GBCONOUODASYPR-UHFFFAOYSA-N COc1ccc(CCc2ccc(-c3nc4ccc(C(=N)NC(C)C)cc4[nH]3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WQGWDDDVZFFDIG-UHFFFAOYSA-N Oc1cccc(O)c1O chembl_34, spark 5.0 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XOPOEBVTQYAOSV-UHFFFAOYSA-N CCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34, spark 5.0 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +IIOADSXXVWNOSC-UHFFFAOYSA-N CCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +BQWQGCZOPQEUIQ-UHFFFAOYSA-N CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +LNTHITQWFMADLM-UHFFFAOYSA-N O=C(O)c1cc(O)c(O)c(O)c1 chembl_34, spark 3.5 4.0 4.0 ['Gallotannins', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +FBSFWRHWHYMIOG-UHFFFAOYSA-N COC(=O)c1cc(O)c(O)c(O)c1 chembl_34, spark 4.5 4.0 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +VFPFQHQNJCMNBZ-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +TYCUSKFOGZNIBO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +BRNPAEUKZMBRLQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +FFEGNHIPMUDAMB-UGZXSTOWSA-N CC12CC34CC1CC(O2)C3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)[C@@H]1C[C@@H]14 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XADCWKSMHQPTGH-PFFCHSFRSA-N CC12CC34CCC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)C3C(CC1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SGVMATNPYFJZIR-SLQBANJCSA-N CC1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C2C3CC4CC12CC4(C)O3 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WDRJLSQVOAFEDA-LUTVLZMASA-N CC12CC34CC1CC(O2)C3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)CC4c1ccccc1 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZQWQCYDSOHHMEG-UATIXFSISA-N CC1=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C2C3CC4CC12CC4(C)O3 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HULSPKHVVAIYNW-YBTLVMKYSA-N CC12CC34Cc5cnoc5[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)C3C(CC1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XSRKBFUVSRRJDX-GGZJQHSXSA-N C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +JHSOEHMRLOAKNQ-ZNYRXGILSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(O)cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] [] fungi +AOWIBGGZOWBKMW-DAWZCAPISA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(OCC(F)(F)C(F)F)cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] [] fungi +NZQNPOXGLNVZDM-KQBVCUEBSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)N3CCOCC3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] [] fungi +YZMNGSFVQPJZTO-KQBVCUEBSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)N3CCSCC3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +WLMBDVPWWWBAPY-ULVBBGPDSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] [] fungi +VETXEGFUBNSRBX-DKBKIVINSA-N C[C@@H](S[C@H]1CO[C@H](/C=C/C(=O)Nc2ccc(F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] [] fungi +KRGNKPQJKLHKNM-SHMGDUIQSA-N C[C@@H](S[C@H]1CO[C@H](/C=C/S(=O)(=O)c2ccc(F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O=C(O)/C=C\C(=O)O chembl_34 6.5 [] [] [] fungi +KSLNHZRCRRXHNA-FQVNTIOVSA-N C[C@@H](S[C@H]1CO[C@H](/C=C/C(=O)c2ccc(F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O=C(O)/C=C\C(=O)O chembl_34 6.5 [] [] [] fungi +JCSWQUFZOSQUEO-ZNYRXGILSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(F)cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] [] fungi +XGDVROTYBDRLRR-HHFPJTLPSA-N C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] [] fungi +KVNISJHLWBOWBJ-ZNYRXGILSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 [] [] ['Terpenoids'] fungi +ROYSKFXIQQQAIZ-KNZRQFOFSA-N Cc1ccc(NC(=O)c2ccc([C@H]3OC[C@H](S[C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CO3)cc2)cc1 chembl_34 7.5 [] [] ['Terpenoids'] fungi +JDQDANWGQPFVAC-PCEDXAOKSA-N CC(=O)c1ccc(NC(=O)c2ccc([C@H]3OC[C@H](S[C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CO3)cc2)cc1 chembl_34 7.0 [] [] [] fungi +TYGOTKVMHUQLTI-ZNYRXGILSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(SC(F)(F)F)cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] [] fungi +MGAMZKKANDYSGE-GKDOPLFVSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(C#N)c(C#N)c3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +VMJYYMMRNHCGOM-QPYNVPBESA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +CDUVRZSCKHCOTG-IBXQDVHPSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(C#N)cc3F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 fungi +CCPBRTFETJQGLK-UGASSSMESA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccncc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +TWRRJJXUIZSADE-KIZOFLENSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] [] fungi +ASUHKYWDXSMDDL-YJKOLTTJSA-N C[C@@H](S[C@H]1CO[C@H](c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +SEYKJYOZBKOPII-IBXQDVHPSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2F)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 fungi +WKWRYKWEDIAFHI-XIZIDYGVSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc3cc(C(=O)Nc4ccc(C#N)cc4)ccc3c2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +FHINQZHHKMOGRA-ZNYRXGILSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 [] [] [] fungi +NRGKTRUTZLXHTM-YJKOLTTJSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 fungi +ARBWBAZUHYTBPF-IMLVQKBXSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AHWFBECWXJQEHX-AQLHUCOISA-N CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YHUPPGJMSUULFN-IMLVQKBXSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AEHFARJYJGTABV-YZOKCMAJSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O chembl_34 5.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LPUTWVKBBCIDLV-YZOKCMAJSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 5.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YRJBYMADPFNVPG-JGGQMWGXSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KIFAFJCDMRMGIA-RZDDHWFQSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MOXLJNZJDBTRGJ-OIBCOVFBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 5.0 4.5 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MXBURXHOHDESEW-CIJSOVOOSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 5.0 5.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GSFCQWHJJLTHFB-TWFLVBEBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TXYTXSCTBLLXLG-TWFLVBEBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 6.0 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MDFRSOWTFBIMJE-JVRAKINDSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C chembl_34 5.0 5.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZSLAGPROHDSQJA-GDYBBGOVSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KDISXKILBGISQT-GFLRBQQKSA-N CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MEZLWHYZIGIZQZ-JRJQHPQKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +REUQLWXBZAOJDL-CJSHHNLHSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KVWCJCSCVFCTHF-AEKOABHUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AYQKXCLEWXAFAI-MJNVZNKNSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C chembl_34 4.0 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FLLKQXSVSLEXIC-CJMCYECYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IPZJFSRVOFIJSF-AVOJTQCXSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)NCc2cn(CCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.5 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +LORWITDDNIVRTP-MFUPAXGFSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)NCc2cn(CCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 4.5 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +UGZMOSRJYKVPGM-HNQFOUFZSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)NCc2cn(CC(O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.5 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +RLLURFUAGJNWHI-LRTTXASUSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)NCc2cn(CCOCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 [] [] [] gram-positive +CEMAPDAOJGCSDU-OXTGUERLSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)NCc2cn(Cc3cccc(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.5 5.0 [] [] [] gram-positive +STIBLGRJWPEQCC-OXTGUERLSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)NCc2cn(Cc3ccc(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)cc3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 [] [] [] gram-positive +XECMDKMDAJGDJW-CTSKMVFLSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2COCc2cn(CCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.5 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +LYCMDMYTYFGZER-XKMDERCCSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(CCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 4.5 5.0 [] [] [] gram-negative +JTOVROPTAWJNTI-QJINSFLXSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(CCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 4.5 5.75 [] [] [] gram-negative +IJGSCZBMMDMYCJ-HDFKGGSCSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(CCCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 [] [] [] gram-positive +OLKQUJJIWVODMJ-GUWFNUAYSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(CCCCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.5 5.0 [] [] [] gram-negative +WSBHDGUCSNIYCW-QGGBDXBDSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(CCCCCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.5 5.0 [] [] [] gram-negative +BCTBVHAFRFIQMA-HRYVQRJSSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(CC(O)CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.75 [] [] [] gram-negative +SVCRVRYRFOFUSF-HDFKGGSCSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(CCOCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 5.0 [] [] [] gram-positive +WTAQSUYFXFONHC-WZKNGIMDSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(Cc4cccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)c4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 [] [] [] gram-positive +KLKMXGSRDFBXMZ-WZKNGIMDSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)Nc2ccc(-c3cn(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)nn3)cc2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 6.0 [] [] [] gram-positive +IMRPJPQWTTWRHJ-VCBXROFZSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2C(=O)NCc2cn(CCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.5 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +WNYUMQFGTZOAHW-ZPKJPPPSSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 6.0 4.0 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HYFKRECHGBCNNX-LGJLQAHMSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 4.0 4.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SATWGHYPKYSETG-MWQOOTNPSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 4.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZRTRHPKAPJTJPP-PGKKJZBKSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 6.0 4.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XRVVOPNXCQCYIF-VETBJDJHSA-N CC(C)C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 4.0 4.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MKZJSHKKQNTNKQ-LWIPSXMWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O chembl_34, spark 5.0 4.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XTUADAYBEWUONK-YFIVINEPSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O chembl_34 6.0 5.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PJGCYUDPWVCPDJ-XLGPLCDSSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O chembl_34 5.0 4.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VBINZFUNSQWDJN-XLGPLCDSSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 6.0 5.0 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ULTGMTCLOUAMMO-KSWZFXRKSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O chembl_34 6.0 4.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RMILKYXDIQMCAJ-RRPXZJOKSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC1=O chembl_34 6.0 5.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XKPUPWBOZWGZDN-ICPCSTGDSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 4.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FYRADNRGBDSGMN-LWIPSXMWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O chembl_34 5.0 5.0 4.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XNKROCYNWCLYNZ-ZAWFKHJSSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZUDRZARDCNDWOW-ZQHSETAFSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2)cc1 chembl_34 10.0 10.0 [] [] [] gram-positive +NRZUAXNNERDDPX-QVIHXGFCSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(Cl)c2)cc1 chembl_34 10.0 10.0 [] [] [] gram-positive +CVYCCFZKPBKKNB-QVIHXGFCSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1 chembl_34 10.0 10.0 [] [] [] gram-positive +XDXZGGUOJWPSEQ-QVIHXGFCSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C)c2)cc1 chembl_34 10.0 10.0 [] [] [] gram-positive +MOQAWLMPEZTUFL-QVIHXGFCSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 chembl_34 10.5 10.5 [] [] [] gram-positive +NAFBKOIGIKTIPP-QVIHXGFCSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1 chembl_34 10.5 10.0 [] [] [] gram-positive +BGNONYLMNROXRD-QVIHXGFCSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1 chembl_34 10.0 10.0 [] [] [] gram-positive +BBMGJDACJDQLSS-ZQHSETAFSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(O)cc2)cc1 chembl_34 10.0 10.0 [] [] [] gram-positive +COXZFDKDTFUVFN-ZQHSETAFSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(O)c2)cc1 chembl_34 10.0 10.0 [] [] [] gram-positive +RUIXOIFHHOZIIO-ZQHSETAFSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc([N+](=O)[O-])c2)cc1 chembl_34 10.5 10.5 gram-positive +QGUDADANUNQPLT-ZQHSETAFSA-N CCOC(=O)C1(C(C)=O)C(c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 10.5 10.5 gram-positive +IYJAYCBMPMQCFJ-UHFFFAOYSA-N O=C1CSCC(=O)Nc2cccc(n2)NC(=O)CSCC(=O)Nc2cccc(n2)N1 chembl_34 5.0 5.0 6.0 5.0 [] [] ['Alkaloids'] fungi +PMKFHHANUGVCPG-UHFFFAOYSA-N O=C1CCSCCC(=O)Nc2cccc(n2)NC(=O)CCSCCC(=O)Nc2cccc(n2)N1 chembl_34 5.0 5.0 6.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ASWSRGSNJVZIMS-UHFFFAOYSA-N O=C1CSSCC(=O)Nc2cccc(n2)NC(=O)CSSCC(=O)Nc2cccc(n2)N1 chembl_34 5.0 5.0 6.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +RVLCUAYDILEOOC-UHFFFAOYSA-N O=C1CCSSCCC(=O)Nc2cccc(n2)NC(=O)CCSSCCC(=O)Nc2cccc(n2)N1 chembl_34 5.0 5.0 6.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +PFNGTWDMYGQJOS-UHFFFAOYSA-N Cc1ccc(C2=NOC(C#N)CC2)cc1 chembl_34 5.0 5.0 4.5 gram-positive +GYMQWJHQOZDNKM-UHFFFAOYSA-N Cc1ccc(C2=NOC(CCl)CC2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WOKXBRDASTVJNE-UHFFFAOYSA-N Cc1ccc(C2=NOC(CO)CC2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +JBNAHFVRQRYUCK-UHFFFAOYSA-N Cc1ccc(C2=NOC(Cc3ccc4c(c3)OCO4)CC2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +AZIURFRVJKPFAP-UHFFFAOYSA-N Cc1ccc(C2=NOC(C#N)CC2)cc1C chembl_34 5.0 5.0 5.0 fungi +ICTMLFADINYLFU-UHFFFAOYSA-N Cc1ccc(C2=NOC(CCl)CC2)cc1C chembl_34 5.0 5.0 5.0 [] [] [] fungi +GHWSHTCXNMQKCC-UHFFFAOYSA-N Cc1ccc(C2=NOC(CO)CC2)cc1C chembl_34 5.0 5.0 4.5 [] [] [] gram-positive +WFJLMSSQKNJYRD-UHFFFAOYSA-N Cc1ccc(C2=NOC(Cc3ccc4c(c3)OCO4)CC2)cc1C chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OGGRAJOWEXFXRN-UHFFFAOYSA-N CCOC(=O)C1CCC(c2ccc(C)c(C)c2)=NO1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +ORAGRYDIQROYBE-UHFFFAOYSA-N N#CC1CCC(c2ccc3c(c2)CCC3)=NO1 chembl_34 5.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BAUSSBHVLFZEMN-UHFFFAOYSA-N ClCC1CCC(c2ccc3c(c2)CCC3)=NO1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +BOZDQFOSBVOGEB-UHFFFAOYSA-N OCC1CCC(c2ccc3c(c2)CCC3)=NO1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +QCQIDOJZOMBARI-UHFFFAOYSA-N c1cc2c(cc1CC1CCC(c3ccc4c(c3)CCC4)=NO1)OCO2 chembl_34 5.0 5.0 5.0 [] [] [] fungi +AEPCEKHAJBKZQH-UHFFFAOYSA-N CCOC(=O)C1CCC(c2ccc3c(c2)CCC3)=NO1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +LTJGAHKPVKSXHV-UHFFFAOYSA-N COc1ccc(C2=NOC(C#N)CC2)cc1 chembl_34 5.0 5.0 4.0 gram-positive +GNGLQZNYSXNAGS-UHFFFAOYSA-N COc1ccc(C2=NOC(CCl)CC2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PZNKRAGGDGNOEG-UHFFFAOYSA-N COc1ccc(C2=NOC(CO)CC2)cc1 chembl_34 5.0 5.0 4.0 [] [] [] gram-positive +CLNDGMYVDWZQBQ-UHFFFAOYSA-N COc1ccc(C2=NOC(Cc3ccc4c(c3)OCO4)CC2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NBKWEFKBEUEWNZ-UHFFFAOYSA-N CCOC(=O)C1CCC(c2ccc(OC)cc2)=NO1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +AUISFCIZRVTIDY-UHFFFAOYSA-N COc1ccc(C2=NOC(C#N)CC2)cc1OC chembl_34 5.0 5.0 4.5 gram-positive +GYIJAUYVFDCYHK-UHFFFAOYSA-N COc1ccc(C2=NOC(CCl)CC2)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JLHLESQREUVROF-UHFFFAOYSA-N COc1ccc(C2=NOC(CO)CC2)cc1OC chembl_34 5.0 5.0 4.0 [] [] [] gram-positive +FFXGVTJIPZPTDJ-UHFFFAOYSA-N COc1ccc(C2=NOC(Cc3ccc4c(c3)OCO4)CC2)cc1OC chembl_34 5.0 5.0 4.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +KXIIFXWRNPRMJU-UHFFFAOYSA-N CCOC(=O)C1CCC(c2ccc(OC)c(OC)c2)=NO1 chembl_34 5.0 5.0 4.0 [] [] [] gram-positive +XGTCECQTGQFKFL-CASASHAKSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C/C(=N/NC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +BFESTKCTYWYKEC-OIEHKEQKSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C/C(=N/Nc5nc6nc7ccccc7nc6o5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +NOVRJVYAAAJSCA-CASASHAKSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C/C(=N/C(=S)NN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +QCWORQRABIRCDF-OIEHKEQKSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C/C(=N/Nc5nc6nc7ccccc7nc6s5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +VTUNWGJEGRRTQR-JXMROGBWSA-N O=C(C/C=N/O)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YTSAVGNYVXXFKR-DHZHZOJOSA-N CO/N=C/CC(=O)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RBYGZQMLAKSNCU-YRNVUSSQSA-N Cc1ccc(C(=O)C/C=N/O)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YXVVFOXUNDRCFB-XYOKQWHBSA-N CO/N=C/CC(=O)c1ccc(C)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +ZTKUPRAQHKTPFV-UKTHLTGXSA-N CCO/N=C/CC(=O)c1ccc(C)cc1 chembl_34 5.0 4.0 [] [] ['Terpenoids'] gram-positive +JYRYNTXYDOEJQJ-UKTHLTGXSA-N CCc1ccc(C(=O)C/C=N/OC)cc1 chembl_34 5.0 [] [] [] gram-positive +GNLFJQXLQXYQRB-GXDHUFHOSA-N CCO/N=C/CC(=O)c1ccc(CC)cc1 chembl_34 5.0 [] [] [] gram-positive +HSAYGQIZZFDNRY-BZTGPAQBSA-N CCc1ccc(/C(C/C=N/OC)=N\OC)cc1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +BGJAIODGKXEDGU-LRXYHQOISA-N CCO/N=C(/C/C=N/OCC)c1ccc(CC)cc1 chembl_34 4.0 [] [] [] gram-positive +NHEMJCQWOUDVNM-NTEUORMPSA-N CO/N=C/CC(=O)c1ccc(C(C)C)cc1 chembl_34 5.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +UMLHPFJRWFTWMO-XNTDXEJSSA-N CCO/N=C/CC(=O)c1ccc(C(C)C)cc1 chembl_34 5.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +PXZUOACDOTXGJF-AGZLXIDLSA-N CO/N=C(/C/C=N/OC)c1ccc(C(C)C)cc1 chembl_34 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +SDVMZNXXFHGOOT-XCXBMYBGSA-N CCO/N=C(/C/C=N/OCC)c1ccc(C(C)C)cc1 chembl_34 4.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +XRQIPKSGDGYPQL-FOWTUZBSSA-N CCCCCc1ccc(C(=O)C/C=N/OC)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +CFRLOACKCDBVES-GHRIWEEISA-N CCCCCc1ccc(C(=O)C/C=N/OCC)cc1 chembl_34 5.0 [] [] [] gram-positive +BRWPLTMIQHXSBZ-ARGJOIDYSA-N CCCCCc1ccc(/C(C/C=N/OC)=N\OC)cc1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +ZXOPHLGJIDPSLC-SAPQGIEZSA-N CCCCCc1ccc(/C(C/C=N/OCC)=N\OCC)cc1 chembl_34 4.0 [] [] [] gram-positive +QBDCOUHKEVYWLO-UHFFFAOYSA-N CCCCCCCCCC(=O)CC=O chembl_34 4.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] gram-positive +HPPWMWCITPGPKK-UHFFFAOYSA-M CCCCCCCCCC(=O)CC(O)S(=O)(=O)[O-].[Na+] chembl_34 4.0 gram-positive +FPWAUSTVEYCSIQ-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5cccc6ccccc56)[nH]c4c3)nc2c1 chembl_34 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BCJVQDUCOVAMBD-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nc3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3[nH]2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +ADNQIAKQUHWSCS-UHFFFAOYSA-N CC(C)(C)c1cccc(-c2nc3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3[nH]2)c1O chembl_34 5.5 [] [] ['Alkaloids'] fungi +UEQFHDPFQQTNGA-UHFFFAOYSA-N COc1ccc(Oc2ccc(-c3nc4ccc(-c5nc6cc(C(=N)N)ccc6[nH]5)cc4[nH]3)cc2)cc1OC chembl_34 5.5 [] [] ['Alkaloids'] fungi +XQUAKYBJIRUAHU-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5ccc6ccccc6c5)[nH]c4c3)nc2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NUUUWBVJHXKODW-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5ccccc5F)[nH]c4c3)nc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MVKYDYZAFUBCME-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)nc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WUCHRIRTHRBGLQ-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5ccc(OCc6ccccc6)cc5)[nH]c4c3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OSALDKLIXSLHTJ-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5ccc(F)c(F)c5)[nH]c4c3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MGHPOSOMDHFHCQ-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[nH]c4c3)nc2c1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +SOALBEFICLSBOB-UHFFFAOYSA-N COc1ccc(-c2nc3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3[nH]2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +FQSAUVUNRPDDRK-UHFFFAOYSA-N COc1cc(-c2nc3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3[nH]2)ccc1OCc1ccccc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +POLZAHKUZBDJDN-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5ccc(OCc6ccccc6)c(OCc6ccccc6)c5)[nH]c4c3)nc2c1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +PFNCLGSLYICXFT-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5ccc(Oc6ccc(Cl)cc6)cc5)[nH]c4c3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BBTSITXYNDNJBU-UHFFFAOYSA-N COc1cc(OC)cc(-c2nc3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3[nH]2)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MLGPPTKMJRTXCX-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5ccccc5Oc5ccc(Cl)cc5)[nH]c4c3)nc2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HRHNSDAAODYVBQ-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5cc(F)ccc5Oc5ccc(Cl)cc5)[nH]c4c3)nc2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YNYAGVBDRCQMEU-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc4nc(-c5ccc(O)cc5)[nH]c4c3)nc2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XTPKEMSZMDYCHB-MDWZMJQESA-N COc1cccc(/C=C/C(=O)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)c1OC chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JJXBNJWTVBSLSF-VZUCSPMQSA-N COc1ccc(OC)c(/C=C/C(=O)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UHIAYSKMASNTPN-KGVSQERTSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IPLHSDBXONHZOQ-UHFFFAOYSA-N CC(C)c1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +ZYTMHYYXWRHOJM-UHFFFAOYSA-N COc1cc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc(OC)c1OC chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +SWAYNDALXXKGMG-UHFFFAOYSA-N Nc1nc(-c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc(-c2ccco2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LVEWEMHZYRVMIU-UHFFFAOYSA-N Nn1c(CS(=O)(=O)Cc2ccc(Cl)cc2)nnc1-c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +UHGWGNOPVGIUCT-UHFFFAOYSA-N Nn1c(CS(=O)(=O)Cc2ccccc2)nnc1-c1ccccc1Cl chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VGGZEYAQUFWZEO-UHFFFAOYSA-N Nn1c(CS(=O)(=O)Cc2ccccc2)nnc1-c1ccccc1 chembl_34 3.0 4.0 4.0 [] [] [] fungi +JKWSPOJMHJPBNF-UHFFFAOYSA-N Nn1c(CS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1Cl chembl_34 3.0 3.0 4.0 [] [] [] fungi +LHKPVQKUCRYDKJ-UHFFFAOYSA-N Nn1c(CS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1 chembl_34 3.0 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HYGOLWSIHHBWPI-UHFFFAOYSA-N O=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2Cl)s1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UNKOARXSEUQIGT-UHFFFAOYSA-N O=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2)s1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XIDGWKKDUNPLAE-UHFFFAOYSA-N O=S(=O)(Cc1ccccc1)Cc1nnc(-c2ccccc2Cl)s1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +TXZUCFLJMWLMKL-UHFFFAOYSA-N O=S(=O)(Cc1ccccc1)Cc1nnc(-c2ccccc2)s1 chembl_34 4.0 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HHKMDSXLAQSPAR-UHFFFAOYSA-N O=S(=O)(Cc1nnc(-c2ccccc2Cl)s1)c1ccc(Cl)cc1 chembl_34 4.0 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ROLJIGYLYFFRCL-UHFFFAOYSA-N O=S(=O)(Cc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MPDZTAJJZQXQGV-UHFFFAOYSA-N O=S(=O)(Cc1nnc(-c2ccccc2Cl)s1)c1ccccc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VDHYHRPIEUFCCE-UHFFFAOYSA-N O=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2Cl)o1 chembl_34 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +TYEHWZAGLAPIPL-UHFFFAOYSA-N Nn1c(CS(=O)(=O)Cc2ccc(Cl)cc2)nnc1-c1ccccc1Cl chembl_34 5.0 4.0 4.0 [] [] [] gram-positive +NDVAVZLCMUMNRD-UHFFFAOYSA-N Nn1c(CS(=O)(=O)c2ccccc2)nnc1-c1ccccc1Cl chembl_34 3.5 3.5 [] [] ['Alkaloids'] fungi +BCJOSXPLOBHXTK-UHFFFAOYSA-N Nn1c(CS(=O)(=O)c2ccccc2)nnc1-c1ccccc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YZOJXWJXLGZQNQ-UHFFFAOYSA-N O=S(=O)(Cc1nnc(-c2ccccc2)s1)c1ccccc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UHNXCRAWFOGFJN-UHFFFAOYSA-N O=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2)o1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GPRGVGRIHZNBDC-UHFFFAOYSA-N O=S(=O)(Cc1ccccc1)Cc1nnc(-c2ccccc2Cl)o1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SSNRBZSJPKUVBU-UHFFFAOYSA-N O=S(=O)(Cc1nnc(-c2ccccc2Cl)o1)c1ccc(Cl)cc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QOQJAZOFBFABLC-UHFFFAOYSA-N O=S(=O)(Cc1ccccc1)Cc1nnc(-c2ccccc2)o1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KXNOYLUZHORISY-UHFFFAOYSA-N O=S(=O)(Cc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZAZAHKNJVDDDGE-UHFFFAOYSA-N Cc1[nH]cc(CN2CCCCC2)c(=O)c1O chembl_34 4.0 4.0 3.5 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +UQSAKLAHSWLXNK-UHFFFAOYSA-N Cc1c(O)c(=O)ccn1-c1cccc(O)c1 chembl_34 5.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BFUSTCYJXIZANF-UHFFFAOYSA-N CCCn1ccc(=O)c(O)c1C chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WSVIQCQIJLDTEK-UHFFFAOYSA-N O=c1cc(CCl)occ1O chembl_34 5.0 ['4-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +BNXSABDYGOUQQI-UHFFFAOYSA-N Cc1c(O)c(=O)ccn1-c1ccccc1 chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BUZRUDXKSBGNGS-UHFFFAOYSA-N CCN(CC)Cc1c[nH]c(C)c(O)c1=O chembl_34 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +LRCKGWZFAZILTQ-UHFFFAOYSA-N CCc1[nH]cc(CN2CCCCC2)c(=O)c1O chembl_34 3.0 3.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +IQXWFHDFTAZGNB-UHFFFAOYSA-N Cc1cc(=O)c(O)co1 chembl_34 3.0 4.0 3.0 ['4-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +NHAQDNBHSJEFRS-UHFFFAOYSA-N CCc1[nH]cc(CN(C)C)c(=O)c1O chembl_34 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +YYJBZFVEZYRNEW-UHFFFAOYSA-N CCCCn1ccc(=O)c(O)c1C chembl_34 3.5 3.0 4.0 [] [] ['Alkaloids'] fungi +WYEQSXSQQVQGKL-UHFFFAOYSA-N Cc1[nH]cc(CN(C)C)c(=O)c1O chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +ILXKUJKKUPBEAV-UHFFFAOYSA-N CCc1[nH]cc(CN(CC)CC)c(=O)c1O chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +JLYUYGFXADRMLP-NTCAYCPXSA-N O=C1/C(=C/c2ccccc2)CCC1CN1CCNCC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +XGYICZVKYBYSAA-NTCAYCPXSA-N O=C1/C(=C/c2ccccc2)CCC1CN1CCOCC1 chembl_34 6.0 [] [] [] fungi +GLLDPMXHLIGMKA-NTCAYCPXSA-N O=C1/C(=C/c2ccccc2)CCC1CN1CCCC1 chembl_34 5.0 [] [] [] fungi +YYXROAWXBARHDX-NBVRZTHBSA-N O=C1/C(=C/c2ccccc2)CCC1CC1NCCc2ccccc21 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +XIKSFHRWHQVHGB-FOWTUZBSSA-N Cc1ccc(/C=C2\CCC(CN3CCOCC3)C2=O)cc1 chembl_34 5.0 [] [] [] fungi +VZFLAOZKIGFTCH-DTQAZKPQSA-N COc1ccc(/C=C2\CCC(CN3CCCCC3)C2=O)cc1 chembl_34 5.0 [] [] [] fungi +YHJFMYKYQWCQPY-NTCAYCPXSA-N COc1ccc(/C=C2\CCC(CN3CCOCC3)C2=O)cc1 chembl_34 5.0 [] [] [] fungi +QHRMNPBJNNYZML-FOWTUZBSSA-N COc1cccc(/C=C2\CCC(CN3CCCCC3)C2=O)c1 chembl_34 5.0 [] [] [] fungi +CYSNFBFNCCDSIB-RVDMUPIBSA-N COc1cccc(/C=C2\CCC(CN3CCOCC3)C2=O)c1 chembl_34 6.0 [] [] [] fungi +MHAVURNZBAHOBZ-NTCAYCPXSA-N COc1ccccc1/C=C1\CCC(CN2CCOCC2)C1=O chembl_34 5.5 [] [] [] fungi +BVTDDEPJRIHUEG-DTQAZKPQSA-N COc1ccccc1/C=C1\CCC(CN2CCCCC2)C1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +VJPAOOMGHIQOAF-LFIBNONCSA-N COc1cc(/C=C2\CCC(CN3CCCCC3)C2=O)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +YMTMGAYZKWLHOA-NTEUORMPSA-N O=C1/C(=C/c2ccc3c(c2)OCO3)CCC1CN1CCOCC1 chembl_34 5.5 [] [] [] fungi +XLHVHZOUMWHBQL-DTQAZKPQSA-N O=C1/C(=C/c2ccccc2)CCCC1CN1CCOCC1 chembl_34 5.0 [] [] [] fungi +JCICGBWYNRJVGE-DTQAZKPQSA-N O=C1/C(=C/c2ccccc2)CCCC1CN1CCCC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JMNRCXBPHAQXKW-NBVRZTHBSA-N CC1CCN(CC2CCC/C(=C\c3ccccc3)C2=O)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BNYFVHRIRVJHGM-GHRIWEEISA-N Cc1ccc(/C=C2\CCCC(CN3CCOCC3)C2=O)cc1 chembl_34 4.5 [] [] [] fungi +HNQRRYKKTAFSHG-DTQAZKPQSA-N COc1ccc(/C=C2\CCCC(CN3CCOCC3)C2=O)cc1 chembl_34 5.0 [] [] [] fungi +PEMDWESIDFGHMA-FOWTUZBSSA-N COc1ccc(/C=C2\CCCC(CN3CCOCC3)C2=O)cc1OC chembl_34 4.5 [] [] [] fungi +OVLPEZDNVPAPTM-SAPNQHFASA-N O=C1/C(=C/c2ccccc2)CCCCC1CN1CCOCC1 chembl_34 4.0 [] [] [] fungi +BLWOQQFIKNSHLE-OBGWFSINSA-N O=C1/C(=C/c2ccccc2)CCCCC1CN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +MEIJXJCXFKLINN-KNTRCKAVSA-N O=C1/C(=C/c2ccccc2)CCCCCC1CN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +KFJXQMSIGIXMGN-SHJQCXLZSA-N O[C@@H]1/C(=C/c2ccccc2)CC[C@H]1CN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +MDNNOKOTKPGART-MZESZJJHSA-N COc1ccc(/C=C2\CC[C@@H](CN3CCCCC3)[C@@H]2O)cc1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +FLFFSFQQKWCSLH-WWMCSRHNSA-N O[C@H]1/C(=C/c2ccccc2)CCC[C@@H]1CN1CCOCC1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZTPACSYRPLTUOU-QCKBSDDKSA-N O[C@H]1/C(=C/c2ccccc2)CCCC[C@@H]1CN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +BRVQISRRNGEXET-SEHLHDJSSA-N O[C@H]1/C(=C/c2ccccc2)CCCCC[C@H]1CN1CCOCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +NQAZCDCGWBXIFM-UHKITLSUSA-N O[C@H]1/C(=C/c2ccccc2)CCCCC[C@H]1CN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZTPACSYRPLTUOU-SEHLHDJSSA-N O[C@H]1/C(=C/c2ccccc2)CCCC[C@H]1CN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +DWUCCZUMSOWSMS-OBGWFSINSA-N O=C1/C(=C/c2ccccc2)CCCCCC1CN1CCOCC1 chembl_34 4.0 [] [] [] fungi +RSMYPIUTJHFCSI-VCERGNBPSA-N CC1CCN(C[C@H]2CCC/C(=C\c3ccccc3)[C@@H]2O)CC1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +SVTWYXGAUKVDLJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4CCCC4)CC3)cc21 chembl_34 5.0 4.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +YJJQFGMEZDTIRC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4CCOCC4)CC3)cc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +WGXYNONEXPTDNQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4cnc5ccccc54)CC3)cc21 chembl_34 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IOUVUUMDKABZJQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4N=C(C)CC4=O)CC3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XJHOILYKBHSCMD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21.[Br-] chembl_34 4.0 5.0 gram-negative +WQTPEQQQDFYGAK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)c5ccccc5C4=O)CC3)cc21 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PGMSSRMRNMXRQC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)CCC4=O)CC3)cc21 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +QODFTAJVFGHEPG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccccc5)c(-c5ccccc5)n4)CC3)cc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HCUQJKFFKIJNKN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)c5cccc6cccc(c56)C4=O)CC3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DQWCAOGIBFXAJY-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WVDRNFXMKIJOMO-UHFFFAOYSA-N O=C(NN1C(=O)c2ccccc2C1=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VQCKKPRRCMHEMH-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DWOYEDZAHHRYOR-UHFFFAOYSA-N N=C(N)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +TVXGQLIDZUKVFW-UHFFFAOYSA-N Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)no1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KPPDNWSCOKXHFG-UHFFFAOYSA-N COC(=O)c1cc(O)c(O)c(C(=O)C=C(C)C)c1 chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +HTDSWOLCASHLBI-GKJJMWANSA-N C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +NQYZXJNMGPUZLW-UHFFFAOYSA-N C=CCCCCCCCCc1nc2ccccc2[nH]1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZSGRFTQDDMLCBX-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCc1nc2ccccc2[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AAJLDPHIMVBCTN-ZDKIGPTLSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCc1nc2ccccc2[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GESXMQMOMAOGEV-LHFJYWTJSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCc1nc2ccccc2[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DPEZJOBRFUGLAZ-UHFFFAOYSA-N C=CCCCCCCCCc1nc2cc([N+](=O)[O-])ccc2[nH]1 chembl_34 4.0 4.0 4.0 fungi +SJBVKZDOHMQBNR-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCc1nc2cc([N+](=O)[O-])ccc2[nH]1 chembl_34 4.0 4.0 4.0 fungi +CUJRWBUBAQUJIX-ZDKIGPTLSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCc1nc2cc([N+](=O)[O-])ccc2[nH]1 chembl_34 4.0 4.0 4.0 fungi +YJHSJYXTSHRYSR-LHFJYWTJSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCc1nc2cc([N+](=O)[O-])ccc2[nH]1 chembl_34 4.0 4.0 4.0 fungi +NLIGNLMWRHICQK-UHFFFAOYSA-N C=CCCCCCCCCc1nc2cc(Cl)ccc2[nH]1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FKHHPANXRAKVCO-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCc1nc2cc(Cl)ccc2[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QOACPAKHUARRSL-ZDKIGPTLSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCc1nc2cc(Cl)ccc2[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SYMSDQQDJHLEON-LHFJYWTJSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCc1nc2cc(Cl)ccc2[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RFEDMUHURNUEHP-UHFFFAOYSA-N C=CCCCCCCCCc1nc2c([nH]1)CCCC2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FBLIVAXTFYWHLZ-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCc1nc2c([nH]1)CCCC2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NIFFFPDSMPDRAY-ZDKIGPTLSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCc1nc2c([nH]1)CCCC2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HKNCKNBATZLSET-LHFJYWTJSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCc1nc2c([nH]1)CCCC2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DXOGUTXCIBAAOA-UHFFFAOYSA-N C=CCCCCCCCCc1ncc[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IFMXMMLMDSHQFR-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCc1ncc[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HPJYSFFAWIWOOG-UZRURVBFSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCc1ncc[nH]1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LKEGCRDZWQPIDN-QJSCKGPTSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCc1ncc[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GWNWBQKYLBARRL-PHKYMVSJSA-N Cc1cccc(NC(=S)N/N=C2\CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +RQAKRRIPYKMQRX-JNOSCKKZSA-N Cc1ccccc1NC(=S)N/N=C1\CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34 4.0 4.0 ['Cholestane steroids', 'Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] gram-positive +AFRWGVNEXBUCPS-PHKYMVSJSA-N Cc1ccc(NC(=S)N/N=C2\CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1 chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +BMUGGYARYJXEJP-UHFFFAOYSA-N COC1(O)C(=O)c2ccccc2OC1(OC)c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RQYQPGXWNVPYNA-UHFFFAOYSA-N COC1(O)C(=O)c2ccccc2OC1(OC)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HZQBBOCKFPBXER-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2C2(OC)Oc3ccccc3C(=O)C2(O)OC)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MGKMRLCEVNKWSE-UHFFFAOYSA-N COC1(O)C(=O)c2ccccc2OC1(OC)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PYOXCOQTXHZYRS-UHFFFAOYSA-N COC1(O)C(=O)c2ccccc2OC1(OC)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 chembl_34 4.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UHCVHJHATKRASV-UHFFFAOYSA-N COC1(O)C(=O)c2ccccc2OC1(OC)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 4.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UVWWOEDXYDXXHY-UHFFFAOYSA-N COC1(O)C(=O)c2ccccc2OC1(OC)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 gram-positive +KEJCWVGMRLCZQQ-YJBYXUATSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1 chembl_34 5.0 5.0 ['Cephalosporins', 'Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LCTORFDMHNKUSG-XTTLPDOESA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl chembl_34 6.0 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HTAVBZKDRXTOMF-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1 chembl_34 6.0 5.0 gram-positive +YCLREGRRHGLOAK-UHFFFAOYSA-N Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O chembl_34, coadd_03_01-02-2020 6.5 [] [] [] gram-positive +MYUCQQGROQVAET-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1 chembl_34 6.0 5.0 gram-positive +GQDMFGKKWFOMDR-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)Cc1cccc(Br)c1 chembl_34 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XITUDZMTPHSTTJ-UHFFFAOYSA-N CCOc1ccc(CC(=O)Oc2ccccc2CC(=O)OC)cc1OCC chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WWDKFYGSJOSNBV-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)Cc1cccc(Br)c1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IYZCUMPWXRJIGG-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)Cc1ccc(OCC)c(OCC)c1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZVPQLVACRRMCBP-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)Cc1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FVBBPTGPUXDAAO-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)Cc1ccc(Br)cc1 chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SZIBHAYSCFUESW-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)Cc1cccc(Cl)c1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JZAXIVUYZCHJLE-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)c1ccc(C)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +ZRJXGWRBNHHFHN-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)c1ccccc1Cl chembl_34 5.5 5.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +BVVKEMDVTFEWHL-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)Cc1ccc(Br)cc1 chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NYKHUEWXQIFENZ-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)Cc1cccc(Cl)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KSDWHJBNFNHCHP-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)c1ccc(C)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +LXCFILQKKLGQFO-UHFFFAOYSA-N COC(=O)c1ccc(O)cc1 chembl_34 5.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +BVBSGGBDFJUSIH-UHFFFAOYSA-N COC(=O)Cc1ccccc1O chembl_34 5.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +XTRBBJJVAIWTPL-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1O chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MNEXPRZCYXWNEH-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)Cc1ccc(F)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DAXWHTQPASKAPD-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)Cc1cccc(OC)c1 chembl_34 5.0 5.0 [] ['Aromatic polyketides'] ['Polyketides'] gram-positive +NJBTYIIVFODGIO-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)Cc1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +QAHQUAYNXKTCAX-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)c1cc(OC)cc(OC)c1 chembl_34 5.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +ZVAKHJZJRURGCQ-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)Cc1ccc(F)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DEABLPKPPLYQKF-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)Cc1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BFTKHGUTRAXAGR-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)Cc1cccc(OC)c1 chembl_34 5.0 5.0 [] [] ['Polyketides'] gram-positive +YZCAJVSVTJMTKT-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)Cc1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IXELFZXKYRLUFM-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)c1ccccc1Cl chembl_34 5.0 5.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +HJOPIXRYORLJDF-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)c1cc(OC)cc(OC)c1 chembl_34 5.0 5.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GAHMORGJRXSGFG-UHFFFAOYSA-N COC(=O)Cc1ccccc1OC(=O)c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +XIFQJCDTTVCSID-UHFFFAOYSA-N CCOC(=O)Cc1ccccc1OC(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HTKOBRXZRGYRAU-UHFFFAOYSA-N CNC(=O)c1cn2c(-c3ccccc3)nc3c(NC)c(F)cc(c1=O)c32 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AKIOUPDXPMNXEL-UHFFFAOYSA-N CNC(=O)c1cn2c(-c3ccco3)nc3c(NC)c(F)cc(c1=O)c32 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MNSZAJRYEBCZNE-UHFFFAOYSA-N CNC(=O)c1cn2c(-c3ccc(Cl)cc3)nc3c(NC)c(F)cc(c1=O)c32 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZQVPAVNBFYLEBR-UHFFFAOYSA-N CNC(=O)c1cn2c(-c3ccc(F)cc3)nc3c(NC)c(F)cc(c1=O)c32 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HUSMKLIDFAAMGN-UHFFFAOYSA-N CNC(=O)c1cn2c(-c3ccc(C)cc3)nc3c(NC)c(F)cc(c1=O)c32 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CTVWCTAUAFYIOO-UHFFFAOYSA-N CNC(=O)c1cn2c(-c3ccc(OC)cc3)nc3c(NC)c(F)cc(c1=O)c32 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WIEZDFROSHHSNE-UHFFFAOYSA-N CNC(=O)c1cn2c(-c3ccc(N(C)C)cc3)nc3c(NC)c(F)cc(c1=O)c32 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RBUNVRCIPOYVEI-UHFFFAOYSA-N CNC(=O)c1cn2c(-c3ccc([N+](=O)[O-])cc3)nc3c(NC)c(F)cc(c1=O)c32 chembl_34 5.0 5.0 gram-positive +NKADNYQFOZQCPH-UHFFFAOYSA-N CNC(=O)c1cn2c(-c3ccc(O)cc3)nc3c(NC)c(F)cc(c1=O)c32 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BMIFXBMMKCRBEC-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3[nH]c(-c4ccco4)nc3c21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BPFNEZFPJOLDSO-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3[nH]c(-c4ccccc4)nc3c21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PHDKQYKHRPHSCU-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3[nH]c(-c4ccc(Cl)cc4)nc3c21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NMLDZCRUWCFWSD-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3[nH]c(-c4ccc(F)cc4)nc3c21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WXATXTKVVHCYOA-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3[nH]c(-c4ccc(O)cc4)nc3c21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GOPVTDVAXNQCRQ-UHFFFAOYSA-N CCCc1nc2c3c(cc(F)c2n1C)c(=O)c(C(=O)NC)cn3CC chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LEERIULQYWHXQQ-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3c(nc(C(C)C)n3C)c21 chembl_34 5.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NNLJDXLTLZXASC-UHFFFAOYSA-N CCCCCc1nc2c3c(cc(F)c2n1C)c(=O)c(C(=O)NC)cn3CC chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CAPABJAFEMXWPZ-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3[nH]c(-c4ccc(N(C)C)cc4)nc3c21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IPRVUIRCLYVDST-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 chembl_34 5.0 gram-positive +IDKBQAVVERCRLD-UHFFFAOYSA-N CCCCc1nc2c3c(cc(F)c2n1C)c(=O)c(C(=O)NC)cn3CC chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CQORRXBUIMZGJM-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3c(nc(CC(C)C)n3C)c21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DWDDELGVTOIAFB-UHFFFAOYSA-N CCCCCCc1nc2c3c(cc(F)c2n1C)c(=O)c(C(=O)NC)cn3CC chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XVRMVWSTWPKITE-UHFFFAOYSA-N CCn1cc(C(=O)NC)c(=O)c2cc(F)c3[nH]c(-c4ccc(OC)cc4)nc3c21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IOEJYZSZYUROLN-UHFFFAOYSA-M CCN(CC)C(=S)[S-].[Na+] chembl_34 6.0 6.0 gram-negative +AUZONCFQVSMFAP-UHFFFAOYSA-N CCN(CC)C(=S)SSC(=S)N(CC)CC chembl_34, coadd_03_01-02-2020 6.0 5.0 5.5 5.0 [] [] [] gram-positive +VSWDORGPIHIGNW-UHFFFAOYSA-N S=C(S)N1CCCC1 chembl_34 4.0 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +SFDANOZEVFTUOG-VQHVLOKHSA-N COc1cc(/C=C/C(=O)c2ccccc2)ccc1O chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IULUHKWHSAQWFE-XVNBXDOJSA-N O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1 chembl_34 3.0 gram-positive +RKKOGMRFEQAADP-CMDGGOBGSA-N COc1cc(C(=O)/C=C/c2ccccc2O)cc(OC)c1OC chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OIDIAFSYSYRBHZ-BQYQJAHWSA-N COc1cc(C(=O)/C=C/c2cccc(O)c2)cc(OC)c1OC chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IKMOZUDCUBMIRL-FNORWQNLSA-N COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NJOQNOIPLGPXPO-FNORWQNLSA-N COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1O chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QONKLJMPKWQQFG-HPIZBCMHSA-N O=C(/C=C/C=C/c1ccccc1)c1ccccc1 chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NJZYARIVQCEJQT-KBXRYBNXSA-N O=C(/C=C/C=C/c1ccccc1)c1ccc(Cl)cc1 chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GTURNHNRMXXRNJ-MKICQXMISA-N COc1cc(C(=O)/C=C/C=C/c2ccccc2)cc(OC)c1OC chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KKVCZNHIJHTDFP-YDWXAUTNSA-N O=C(/C=C/c1ccc(Cl)cc1)/C=C/c1ccc(Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QMBQAUFXKZCNOT-FIFLTTCUSA-N COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +RLJALOQFYHCJKG-FVRNMFRHSA-N O=C(/C=C/C=C/c1ccccc1)/C=C/C=C/c1ccccc1 chembl_34 3.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HXRSOYCNABLYMF-UNZYHPAISA-N O=C1/C(=C/c2ccc(Br)cc2)CCC/C1=C\c1ccc(Br)cc1 chembl_34 5.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +STPNBQOTKFPYEG-UNZYHPAISA-N O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1ccc(F)cc1 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IBFHBKDCSZGUSP-UNZYHPAISA-N O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1 chembl_34 5.5 acid-fast +RZRQKHSVCIFCKH-MXWIWYRXSA-N COc1ccc(/C=C2\CCCC/C(=C\c3ccc(OC)cc3)C2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CTKKGXDAWIAYSA-JSAVKQRWSA-N O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BKFZUXKDEZWNBQ-UNZYHPAISA-N OC1/C(=C/c2ccc(Br)cc2)CCC/C1=C\c1ccc(Br)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LWDGESCTOIIBJJ-UHFFFAOYSA-N O=C1CCCCC1C(O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +OFFGBOIAXPIJKZ-UHFFFAOYSA-N O=C1CCCCC1C(O)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 acid-fast +GZGMNLNQWODJCF-UHFFFAOYSA-N O=C1CCCCC1C(O)c1ccc(Br)cc1 chembl_34 5.0 [] [] [] acid-fast +FTMKTNHRDXJCLC-DYVFJYSZSA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C chembl_34 5.5 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JFKVVALIHUMDKF-KDOFPFPSSA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(C)ccc2[nH]1)C(C)C chembl_34 5.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZBABTKUZXKCXRY-ACJLOTCBSA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(OC)ccc2[nH]1)C(C)C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XVHKWSXBSGNELH-IERDGZPVSA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(C(=O)N3CCOCC3)ccc2[nH]1)C(C)C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XIFGFNCSYROPGY-OSPHWJPCSA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(C(=O)Nc3ccc(OC)cc3)ccc2[nH]1)C(C)C chembl_34 4.5 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QZQPJVCROFKYTG-HXOBKFHXSA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(C(=O)NC3CCCCC3)ccc2[nH]1)C(C)C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JCQKFWHUSANCGA-VGSWGCGISA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(C(=O)N3CCCCC3)ccc2[nH]1)C(C)C chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MLYYVTUWGNIJIB-BXKDBHETSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 chembl_34, spark 6.0 5.25 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RGEPAQVKKISARW-UHFFFAOYSA-N CN1C(=O)C2(c3ccccc31)N(C1CCCCC1)C(=O)C2(c1ccccc1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +RGJKMQUWZRECNS-UHFFFAOYSA-N Cc1ccc(C2(c3ccc(C)cc3)C(=O)N(C(C)C)C23C(=O)N(C)c2ccccc23)cc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-negative +ZJKYUHVJOAHAGF-UHFFFAOYSA-N Cc1ccc(C2(c3ccc(C)cc3)C(=O)N(C3CCCCC3)C23C(=O)N(C)c2ccccc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +LWFCCFGKOVZPLF-UHFFFAOYSA-N COc1ccc(C2(c3ccc(OC)cc3)C(=O)N(C(c3ccccc3)c3ccccc3)C23C(=O)N(C)c2ccccc23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +BXCXTAICHCCILD-UHFFFAOYSA-N CC(C)N1C(=O)C(c2ccccc2)(c2ccccc2)C12C(=O)N(C)c1ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YQUPFTKKYFVOJZ-UHFFFAOYSA-N CN1C(=O)C2(c3ccccc31)N(C(c1ccccc1)c1ccccc1)C(=O)C2(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DNLCHZVKARDJRU-UHFFFAOYSA-N Cc1ccc(C2(c3ccc(C)cc3)C(=O)N(C(c3ccccc3)c3ccccc3)C23C(=O)N(C)c2ccccc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OXJSDALCSIQGFH-UHFFFAOYSA-N COc1ccc(C2(c3ccc(OC)cc3)C(=O)N(C(C)C)C23C(=O)N(C)c2ccccc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CVAZWHZRZNYCOV-ILKJNQADSA-N C=C1CCC[C@H]2[C@](C)(CCC3=CCC(C4=CC(=O)OC4O)OC3)[C@H](C)CC[C@]12C chembl_34 6.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DDVBPZROPPMBLW-IZGXTMSKSA-N C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 chembl_34 5.0 [] ['Macrolides'] ['Polyketides'] fungi +MSHYYZSYRGWFES-BYVYSLSLSA-N C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C3OC3CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 chembl_34 5.0 [] ['Macrolides'] ['Polyketides'] fungi +JNPMYSILHRFUPH-MVNLOBLJSA-N C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]3C[C@@H](O[C@H]3/C=C/[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)C1)O2 chembl_34 5.0 [] [] [] fungi +ZMQAAUBTXCXRIC-UHFFFAOYSA-N C=CCc1ccc2c(c1)OCO2 chembl_34, spark 4.5 4.0 4.0 ['Cinnamic acids and derivatives', 'Neolignans'] ['Phenylpropanoids (C6-C3)', 'Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +NPNUFJAVOOONJE-FLFDDASRSA-N C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C chembl_34 4.0 ['Caryophyllane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +RUVINXPYWBROJD-ONEGZZNKSA-N C/C=C/c1ccc(OC)cc1 chembl_34 4.0 4.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +WUOACPNHFRMFPN-SECBINFHSA-N CC1=CC[C@@H](C(C)(C)O)CC1 chembl_34 3.5 3.0 3.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +XMGQYMWWDOXHJM-JTQLQIEISA-N C=C(C)[C@H]1CC=C(C)CC1 chembl_34 4.0 4.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +YKFLAYDHMOASIY-UHFFFAOYSA-N CC1=CCC(C(C)C)=CC1 chembl_34, spark 4.0 5.0 4.0 ['Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +RRAFCDWBNXTKKO-UHFFFAOYSA-N C=CCc1ccc(O)c(OC)c1 chembl_34 4.0 4.0 3.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +WRYLYDPHFGVWKC-UHFFFAOYSA-N CC1=CCC(O)(C(C)C)CC1 chembl_34, spark 4.5 6.0 4.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +ZYEMGPIYFIJGTP-UHFFFAOYSA-N C=CCc1ccc(OC)c(OC)c1 chembl_34 3.0 3.0 3.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +CDOSHBSSFJOMGT-UHFFFAOYSA-N C=CC(C)(O)CCC=C(C)C chembl_34, spark 4.0 5.0 3.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +POULHZVOKOAJMA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)O chembl_34, spark 4.0 5.0 ['Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +WEEGYLXZBRQIMU-UHFFFAOYSA-N CC12CCC(CC1)C(C)(C)O2 chembl_34, spark 4.0 5.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +FVDBKWBFRSVIAW-UJXSZHEFSA-N CC(C)=CCC/C(C)=C/[C@H](O)C/C(C)=C/CC/C(C)=C/CO chembl_34 4.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +CZBZUDVBLSSABA-UHFFFAOYSA-N COc1ccc(O)c(C(C)(C)C)c1.COc1ccc(O)cc1C(C)(C)C chembl_34 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NLZUEZXRPGMBCV-UHFFFAOYSA-N Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LPBNXOLVSVGFDX-CDPNLFKUSA-N COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCC(=O)CNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C1)=NO2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +POLMXRJPIMTBPO-DSPNEAMJSA-N COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZRVDANDJSTYELM-FXAWDEMLSA-N CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C chembl_34 6.0 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NORGIWDZGWMMGU-ABSDTBQOSA-N CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C chembl_34 4.0 ['Podocarpane diterpenoids', 'Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KOAPDMKKECXPHX-UHFFFAOYSA-N O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O chembl_34 6.0 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +HCOZRFYGIFMIEX-UHFFFAOYSA-N O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O chembl_34 5.0 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] fungi +RIAGDOZDWVDTRR-UHFFFAOYSA-N COc1cccc(O)c1C(=O)CCCCCCCCc1ccc(O)cc1 chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +NPECRGHPSAVCMJ-UHFFFAOYSA-N Oc1ccc(CCCCCCCCC(O)c2c(O)cccc2O)cc1 chembl_34 5.0 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GJRGOZGOAXXZFQ-UHFFFAOYSA-N Oc1ccc(CCCCCCCCCc2c(O)cccc2O)cc1 chembl_34 5.0 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] fungi +WUIAFOCKBCEKLG-UHFFFAOYSA-N COc1cccc(OC)c1C(=O)CCCCCCCCc1ccc(O)cc1 chembl_34 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +QPKKKWDNDWSIRV-BFHYXJOUSA-N C=C1CCC[C@H](CO)CC[C@@H]2[C@@H]1CC2(C)C chembl_34 4.0 4.0 ['Caryophyllane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +MMMYYEWTEBVZHZ-MZXHXKKRSA-N C[C@]1(/C=C/Cl)C[C@](Cl)(CBr)[C@@H](Br)C[C@H]1Cl chembl_34 4.0 ['Chamigrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +ZYPGADGCNXOUJP-CXVPHVKISA-N CCCC[C@@H](O)/C=C(C)/C=C/C=C/C(=O)N1CCCC1=O chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +ALLQMEDAYDKMIO-UHFFFAOYSA-N COc1ccc2nc3occc3c(OC)c2c1 chembl_34 4.0 4.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WIONIXOBNMDJFJ-UHFFFAOYSA-N COc1c2ccccc2nc2occc12 chembl_34 4.0 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PGOOUZZLZBIMRI-UHFFFAOYSA-N Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)CC(C(C)(O)CCl)O3 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SLSIBLKBHNKZTB-UHFFFAOYSA-N COc1ccc2c(OC)c3ccoc3nc2c1OC chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CRJTVKZRDOEDRM-UHFFFAOYSA-N CC(O)CCCCc1ccc2c(c1)OCO2 chembl_34 4.0 4.0 [] [] [] gram-positive +QEZFUJABTFESFF-GHUSZUBFSA-N CC(CCCCCCC/C=C/C=C/c1ccccc1)C[C@]1(C)C[C@](C)(CC(=O)O)OO1 chembl_34 6.0 [] [] [] fungi +QEZFUJABTFESFF-KDGILBHNSA-N CC(CCCCCCC/C=C/C=C/c1ccccc1)C[C@]1(C)C[C@@](C)(CC(=O)O)OO1 chembl_34 6.0 [] [] [] fungi +YQQUILZPDYJDQJ-VHXTUJGLSA-N Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@H]2[C@H]2c4cc(O)cc5c4[C@@H](c4cc(O)cc(O)c4[C@@H]2c2ccc(O)cc2)[C@H](c2ccc(O)cc2)O5)O[C@H]3c2ccc(O)cc2)cc1 chembl_34 4.0 4.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VOANMQWFRWOKSM-IUAFFJJUSA-N Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)c5c4[C@@H]2[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc4c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O4)O[C@H]3c2ccc(O)cc2)cc1 chembl_34 4.0 5.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AHDGWLLYXUUQCO-BOCJNLEFSA-N C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@]12O)[C@H](C)CO chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +KZKDLDINCJUKQF-XYIXAQQTSA-N C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +KZKDLDINCJUKQF-VJZHZRKVSA-N C=C(CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +SOWQHVUKEGVMMG-SASNHPFXSA-N CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@]12O chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +GAVMUEBNINHFDC-WADCUEKASA-N CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ASXJPYBLHOPGBL-SEIPZOKNSA-N C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]12O)[C@H](C)CO chembl_34 5.0 5.0 ['Cholestane steroids', 'Ergostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +KPNZIJDIWSLXBI-ZESZIVLYSA-N C/C(=C\[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@]12O)[C@H](C)[C@@H](C)CO chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +GEUZMMXOSWUBAU-XWKDZGFSSA-N C/C(=C\[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)[C@@H](C)CO chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +NJTYOAHMFCPZLI-GFJGGNKHSA-N C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO chembl_34 5.0 5.0 ['Cholestane steroids', 'Ergostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +PNJDDNGAXOYFJN-JMNWVQTPSA-N CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +OJUYKMCASYNMLF-ODJGDKCGSA-N CC(/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO chembl_34 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +MKPZLFSGCUYQEY-JKPBTABPSA-N C[C@@H]1C[C@H](O)/C=C/[C@@H](O)/C=C\C(=O)O1 chembl_34 5.0 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +DNUDFISZTSNQPJ-ZWPSSFCZSA-N C[C@@H]1CC/C=C/[C@@H](O)/C=C\C(=O)O1 chembl_34 5.0 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +ROOWAKADKHUVSQ-OVCSSCHWSA-N COc1ccc2cc(NC(=O)C3=NO[C@H]4[C@H](O)C=C[C@@H](Cl)[C@@]4(O)C3)c(=O)oc2c1OC chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KBCWHCBFYHSRRP-XURGJTJWSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cc(O)ccc1O chembl_34 5.5 ['Merosesquiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +BQIIWUDZCOLYDK-UHFFFAOYSA-N CC(C)CCCC(C)CCc1cc(O)ccc1O chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GAJSCEURGWVNBZ-NTUHNPAUSA-N CC(C)=CCC/C(C)=C/CC1=CC(=O)C=CC1=O chembl_34 5.0 5.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] fungi +NOENSGSCMXILBW-UHFFFAOYSA-N CC(C)CCc1cc(O)ccc1O chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +CNHDIAIOKMXOLK-UHFFFAOYSA-N Cc1cc(O)ccc1O chembl_34 5.0 [] [] [] gram-positive +VTWDKFNVVLAELH-UHFFFAOYSA-N CC1=CC(=O)C=CC1=O chembl_34 5.0 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +PJERCKGJJBCWEC-UHFFFAOYSA-N CC(C)=CCC1=CC(=O)C=CC1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides', 'Terpenoids'] gram-positive +RPIWRSVHAHNACM-UHFFFAOYSA-N CC(C)=CCc1cc(O)ccc1O chembl_34, spark 5.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +AZQWKYJCGOJGHM-UHFFFAOYSA-N O=C1C=CC(=O)C=C1 chembl_34 5.0 [] [] [] fungi +CANRNZBVKKQKEQ-DIFNJBIASA-N Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GILIOBQLHZOVPZ-MKYGIPPKSA-N O[C@]12C=C(C3=NCCc4c3[nH]c3ccccc43)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GOKVXLNHAYUYGV-FXCLAUTBSA-N C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](OC=O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O chembl_34 5.0 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +MHOOPNKRBMHHEC-YEMZYZDBSA-N C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 [] [] [] gram-positive +OWNCSJANCRIYNY-OKLLSCIYSA-N C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O.O chembl_34 4.0 4.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +MXGMZMKTWCNKRS-OPAMFIHVSA-N C=C(C)[C@H]1COc2c(C)cc3oc4c(CC=C(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O chembl_34 4.0 4.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +LERPDWSXPKAVPB-UHFFFAOYSA-N C=CCc1cc(OC)c(OC(C)C(=O)c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +LNEPYGTUEWFPKT-CUPZOLRKSA-N C/C=C/c1ccc(O[C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +NUDWCJJMQATDKB-NPNYKPOCSA-N C/C=C/c1ccc(O[C@@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +NUDWCJJMQATDKB-MWSVELABSA-N C/C=C/c1ccc(O[C@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +UWQAGEKVHIFTRM-LHSJRXKWSA-N C=CCc1ccc(O[C@@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 5.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +UWQAGEKVHIFTRM-SPLOXXLWSA-N C=CCc1ccc(O[C@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +RRMZKOOCNBRGQT-RNODOKPDSA-N C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2ccc3c(c2)OCO3)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +RRMZKOOCNBRGQT-ZUOKHONESA-N C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2ccc3c(c2)OCO3)c(OC)c1 chembl_34 4.5 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +KKEKLEUWEJUCRA-LHSJRXKWSA-N C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +KKEKLEUWEJUCRA-SPLOXXLWSA-N C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +IQBXVNSNERBTIG-LHSJRXKWSA-N C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +IQBXVNSNERBTIG-SPLOXXLWSA-N C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +UWSPBGKTPVZWIB-BQYQJAHWSA-N C/C=C/c1ccc(OC(C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +MTGWWLNLEYIFMW-UHFFFAOYSA-N C=CCc1ccc(OC(C)C(=O)c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +JSSNQQJGEIXXRR-UHFFFAOYSA-N C=CCc1cc(OC)c(OC(C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +IQQVVIZXMFMANE-VOTSOKGWSA-N C/C=C/c1ccc(OC(C)C(=O)c2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +LQRBTWQJHFMZFE-UHFFFAOYSA-N C=CCc1cc(OC)c(OC(C)C(=O)c2ccc3c(c2)OCO3)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +LNEPYGTUEWFPKT-XSPAYHLVSA-N C/C=C/c1ccc(O[C@@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +HCNLDGTUMBOHKT-NRFANRHFSA-N CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AQYANMZYGIFVDZ-RZKNNNBGSA-N CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](N)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/CC[C@H]1C)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC chembl_34 7.0 [] ['Macrolides'] ['Polyketides'] fungi +ZXRAPGWKFNGPQU-JKQLDQSBSA-N COC(=O)c1coc(/C=C/CCC(C)C(CC(OC)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)OC(=O)CC(O)C/C=C/C(=O)C(C)C(OC)c2coc(C(N)=O)n2)n1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +UFRHNFYNJYFNGW-JKQLDQSBSA-N COC(=O)c1coc(-c2coc(/C=C/CCC(C)C(CC(OC)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)OC(=O)CC(O)C/C=C/C(=O)C(C)C(OC)C(N)=O)n2)n1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +MZLOSGDTQKLQHX-BVXXYHMNSA-N COC(CC1OC(=O)CC(O)C/C=C/C(=O)C(C)C(OC)C(=O)NC(=O)c2coc(n2)-c2coc(n2)/C=C/CCC1C)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC chembl_34 5.0 [] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ZAOBGQIVGLMBGW-ZOTYWSTISA-N CCC(C)CC(C)/C=C(\C)[C@H]1O[C@@H](C2=C(O)C([C@]3(O)CCC(=O)C[C@H]3O)CN(C)C2=O)CC[C@@H]1C chembl_34 5.0 [] [] ['Alkaloids'] fungi +UVBIDKJGBSKHAV-FHJOOOADSA-N O=C1C=C(c2ccc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1Cc1ccc(O)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PVEMGMOWXQUWRD-NJAOXFEXSA-N COc1ccc2c(c1)O[C@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 chembl_34 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MGJLSBDCWOSMHL-MIUGBVLSSA-N COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1 chembl_34 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XVLXBOQONSPNGH-KGLIPLIRSA-N C=C1C(=O)C2=C(C[C@](C)(C(=O)O)C2)[C@](C)(O)C12CC2 chembl_34 5.0 4.0 ['Illudane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +UQCSETXJXJTMKO-UMURLBKASA-N CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C chembl_34, spark 5.0 4.0 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +UJJOTHZQHRLIPY-JJBBQBTFSA-N C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +SZRYARBVBSFVQW-WYQNDIEYSA-N C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +FOCICMJCJFCWOL-XFQGNVHUSA-N C[C@@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +FOCICMJCJFCWOL-QMVPUVNISA-N C[C@@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +XASDQEOMZDFLDT-QGYWBVHWSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +DRLHUZGVDNWMNU-BQRQUQMESA-N C[C@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@H]6O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +SVUVYHFYZBCYRF-UHFFFAOYSA-N CC(=O)c1cc2c(cc1O)OC(C)(C)C=C2 chembl_34 4.0 ['Merohemiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] fungi +OPUFDNZTKHPZHM-UHFFFAOYSA-N C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] fungi +FUCSLKWLLSEMDQ-MKYGIPPKSA-N O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12 chembl_34 5.5 9.0 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YLOAHDFXBVQPNI-VGYIQDIUSA-N Oc1ccc2[nH]c3c(c2c1)CCN=C3C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@H]4C/C=C\CCCN4[C@H]12)C3 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LRUDBTRYFRCTLQ-BDYONYFUSA-N O[C@]12C=C(C3=NCCc4c3[nH]c3ccccc43)[C@@H]3CCN(CC/C=C\CCCC1)C[C@@]31CC/C=C\CCCCN[C@H]12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JAYJEXYYCNLGOQ-SXIBJIISSA-N CCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +QYEWAEAWMXRMHB-KZMANGACSA-N CCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +CGUJOULZMVZSJL-BYQVKLKQSA-N C[C@]1(C=O)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 chembl_34, spark 3.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +JXTOWLUQSHIIDP-TYIURIOSSA-N CC1(C)[C@@H](O[C@@H]2OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC[C@]45OC[C@@]6(CC[C@](C)(C=O)C[C@H]64)[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@@H]12 chembl_34, spark 3.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +COSOLZZFQIVEIH-CDLHYRBUSA-N CC1(C)[C@@H](O[C@@H]2OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC[C@]45OC[C@@]6(CC[C@](C)(C=O)C[C@H]64)[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@@H]12 chembl_34, spark 3.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +IYIKMJOMHPPBMO-VVUWITMBSA-N CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6CC[C@](OC(C)=O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5C(=O)O6 chembl_34 4.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] fungi +CKNLFSFBGRRFCB-OETVPYRWSA-N C=C1C[C@@]23CC(=O)[C@@H]4[C@@]5(C)C[C@H](OC(C)=O)C[C@@]46[C@@H]2C[C@@H]1C(=O)[C@@H]3[C@H]6N(C)C5 chembl_34 4.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] fungi +MCKIOPXSFPCTTR-NGELOBKFSA-N C=C1C[C@@]23C(=O)C(=O)[C@@H]4[C@@]5(C)C[C@H](OC(C)=O)C[C@@]46[C@@H]2C[C@@H]1C(=O)[C@@H]3[C@H]6N(C)C5 chembl_34 4.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] fungi +WHMJSNMIIPVCHC-VWLOTQADSA-N CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc2c(c1O)OC(C)(C)C=C2 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OQLMXLAENGAHTP-KRWDZBQOSA-N CC1(C)C=Cc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3)O1 chembl_34 5.0 ['Flavans'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JNKXHKCNCXJVML-UHFFFAOYSA-N COc1cc2c(cc1O)-c1cc(O)c(OC)c(OC)c1C=CC2 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VPRXRGLNLDGXIE-QFIPXVFZSA-N COc1cc2c(c(CC=C(C)C)c1O)O[C@H](c1ccc(O)c(O)c1CC=C(C)C)CC2 chembl_34 5.0 ['Flavans'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LGSFAJAWSUQNON-QHCPKHFHSA-N COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(CC=C(C)C)c1O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PFTWUCXOLILHIQ-PWNZVWSESA-N C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO chembl_34 5.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +UGJBPWSJFIYASW-WYRYKYNYSA-N CC1=C2c3c(C)cc(O)c4c(O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)ccc(c34)OC2(O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c2C1=O chembl_34 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GZPHCGBBVQCZIH-VODGHKRLSA-N CC1=C2c3c(C)cc(O)c4c(O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)ccc(c34)OC2(O)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc(O)c2C1=O chembl_34 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +INVGWHRKADIJHF-UHFFFAOYSA-N C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 chembl_34, spark 5.25 5.25 5.0 gram-positive +JOPMOPXPIOPSDS-UHFFFAOYSA-N O=CN(CCc1cnc[nH]1)c1cc[nH]c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +YGKDMUYXJBMRBO-XMPPFBFMSA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YCVPRTHEGLPYPB-VOTSOKGWSA-N Oc1cc(O)cc(/C=C/c2ccccc2)c1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LMJPVRXXPPOFAM-VOTSOKGWSA-N CCCCC/C=C/CCCc1ccc(O)cc1 chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +UTXMWVVQOZAGKZ-AATRIKPKSA-N CCCC/C=C/CCc1ccc(O)cc1 chembl_34 6.0 [] [] [] gram-positive +WHTYMTFJEIRTRO-SNAWJCMRSA-N CCC/C=C/CCCc1ccc(O)cc1 chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +RQVUFITWWLNDGP-BQYQJAHWSA-N CCCCCC/C=C/CCc1ccc(O)cc1 chembl_34 5.5 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +LIXXTIXZQFXCDM-SCCUFHEXSA-N CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@]1(C)CC[C@@](C)(O)[C@@H]3C[C@@]231 chembl_34 5.0 ['Mulinane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +KHRZQNJMQDSRQY-HNNXBMFYSA-N CN[C@@H](CC(C)C)C(=O)NCCc1c(Br)n(C)c2cc(Br)c(Br)cc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NGOMPZFXFWQELT-HNNXBMFYSA-N CN[C@@H](CC(C)C)C(=O)NCCc1c(Br)[nH]c2ccc(Br)cc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PDSLVIZPXNGMCO-HNNXBMFYSA-N CN[C@@H](CC(C)C)C(=O)NCCc1c(Br)[nH]c2cc(Br)c(Br)cc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ULSUVNSFRAUVIX-RBDUQRJVSA-N C=C(C)/C=C/C(C#N)=C/c1cn(C)c2ccccc12 chembl_34 5.5 4.0 5.5 6.0 acid-fast +ZDFOMFPCBOUZSD-UHFFFAOYSA-N COc1cc2c(c(O)c1C)C(=O)CCC2O chembl_34 4.0 4.0 4.0 ['Naphthalenones'] ['Naphthalenes'] ['Polyketides'] fungi +AFDPMSAJJZIIQX-DMGAWOCMSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SZGKSIQFXTWZJY-MHYXRNQBSA-N CC(C)=CC[C@@]12C[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N4[C@@H](C[C@@]5(CC=C(C)C)c6ccccc6N[C@@H]45)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N3[C@H]1Nc1ccccc12 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GSMYBFYZGNCTTL-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HQMOQVLQJSZUTH-UHFFFAOYSA-N CCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YCWNIHIHFQDYID-UHFFFAOYSA-N CCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1 chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CPTVXANOOLZOCG-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1 chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SRKLXMKWGYYXOG-UHFFFAOYSA-N CCCCCCCCCC(O)CCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C chembl_34 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QWFMMZFSRPWZQB-UHFFFAOYSA-N CCCCCCCC(O)CCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZKZSCPCPBXYHGQ-UHFFFAOYSA-M COc1cc(Br)c2cc3[n+](c(-c4ccccc4)c2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 4.0 4.0 gram-positive +GSKNKVSKOCEHDH-UHFFFAOYSA-M CCCCCCc1c2c(OC)c(OC)cc(Br)c2cc2[n+]1CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 4.5 5.0 fungi +NHOADCQBVOXPJN-UHFFFAOYSA-M CCCCc1c2c(OC)c(OC)cc(Br)c2cc2[n+]1CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 4.5 4.0 gram-positive +JDQWPBSSKXSDDK-UHFFFAOYSA-M CCCc1c2c(OC)c(OC)cc(Br)c2cc2[n+]1CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 4.0 4.0 gram-positive +KYBXDIPGWCBDGB-UHFFFAOYSA-M CCc1c2c(OC)c(OC)cc(Br)c2cc2[n+]1CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 4.0 4.0 gram-positive +CUFIHPQYLZAHJJ-UHFFFAOYSA-M COc1cc(Br)c2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 3.0 gram-positive +WZTNXEXMRYCIFK-UHFFFAOYSA-M COc1ccc2cc3[n+](c(-c4ccccc4)c2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 4.0 fungi +DANIVJAXQQCLRK-UHFFFAOYSA-M CCCCc1c2c(OC)c(OC)ccc2cc2[n+]1CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 4.0 4.0 gram-positive +LQCGGAISTYWASQ-UHFFFAOYSA-M CCCc1c2c(OC)c(OC)ccc2cc2[n+]1CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 4.5 4.0 4.0 gram-positive +AYILYDIZNQAAFM-UHFFFAOYSA-M CCc1c2c(OC)c(OC)ccc2cc2[n+]1CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 4.0 4.0 4.0 fungi +FARQKMXDIFFNHO-UHFFFAOYSA-M COc1ccc2cc3[n+](c(C)c2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 4.0 fungi +UZHLDXPPXNMSFH-UHFFFAOYSA-N Cn1c(CC(=O)[O-])c[n+](C)c1N chembl_34 5.5 gram-positive +NMLHUTLOFSMVHP-UHFFFAOYSA-N O=C([O-])c1ccc[n+](CCO)c1 chembl_34 5.0 gram-positive +NETSQGRTUNRXEO-XUXIUFHCSA-N C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 chembl_34 3.0 5.5 5.5 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +SLZLXIXUYNEOBA-MELKTAGESA-N C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1C(=O)C=C(C)[C@@]12O chembl_34 4.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +RDJAFOWISVMOJY-PWNZVWSESA-N C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(O)[C@@H]12 chembl_34 4.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +ILBWNMZWIIFLQI-XUGXRQAHSA-N C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@]34CO4)[C@@]3(CC[C@@H]12)CO3 chembl_34 4.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +ILBWNMZWIIFLQI-CJIRXYIGSA-N C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@]34CO4)[C@]3(CC[C@@H]12)CO3 chembl_34 4.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +ILBWNMZWIIFLQI-FIPALRBNSA-N C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@@]34CO4)[C@]3(CC[C@@H]12)CO3 chembl_34 4.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +FOCGTYBIFDOKJS-KBRXKUPHSA-N C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@]21CO1 chembl_34 4.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +FOCGTYBIFDOKJS-WHRXGGIHSA-N C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]21CO1 chembl_34 4.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +OLYXVBVJXDUYAQ-CXOVXGEYSA-N C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@]34CO4)C(=C)CC[C@@H]12 chembl_34 4.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +VRBNGKPRTHBEIQ-RWWNDWOOSA-N C[C@H]1CCC([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)=NC1 chembl_34 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] fungi +VRBNGKPRTHBEIQ-LURFOZDGSA-N C[C@H]1CCC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)=NC1 chembl_34 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] fungi +RODDEOSIMRCKKR-QWMOJLDXSA-N Cc1cnc([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c(O)c1 chembl_34 5.0 ['Cholestane steroids', 'Steroidal alkaloids'] ['Steroids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] fungi +BLVNKXGGFFUMSS-OSLFEGMJSA-N C[C@H]1CCC([C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)=NC1 chembl_34 3.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] fungi +BLVNKXGGFFUMSS-CGYGGFEXSA-N C[C@H]1CCC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5[C@@H](O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)=NC1 chembl_34 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] fungi +YCTLKNVWQFQYLE-RRKPGTBZSA-N C[C@H](C1=NC[C@](C)(O)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] fungi +KGPNGYABEKLGJP-YGRDELDPSA-N CC(=O)CC[C@@H]1[C@H]([C@H]2C(=O)CC[C@]2(C)C(CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)C1(C)C chembl_34 5.0 6.0 ['Aromadendrane sesquiterpenoids', 'Phloroglucinol-terpene hybrids'] ['Phloroglucinols', 'Sesquiterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +OOAOETHJYYAVCC-GNLPDQNGSA-N C=C1CC[C@@H]([C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 chembl_34 6.0 6.0 ['Phloroglucinol-terpene hybrids'] ['Phloroglucinols'] ['Polyketides', 'Terpenoids'] gram-positive +PXQFFMATXFLUPK-CHKSIUCGSA-N CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@]21C chembl_34 4.0 5.0 ['Phloroglucinol-terpene hybrids'] ['Phloroglucinols'] ['Polyketides', 'Terpenoids'] gram-negative +PXQFFMATXFLUPK-FBWULOCESA-N CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@]21C chembl_34 4.0 5.0 ['Phloroglucinol-terpene hybrids'] ['Phloroglucinols'] ['Polyketides', 'Terpenoids'] gram-negative +MGSRCZKZVOBKFT-UHFFFAOYSA-N Cc1ccc(C(C)C)c(O)c1 chembl_34, spark 4.0 4.0 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +IBLPTYJTKWQCDX-MOTAWSDJSA-N CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C chembl_34 6.0 6.0 ['Aromadendrane sesquiterpenoids', 'Phloroglucinol-terpene hybrids'] ['Phloroglucinols', 'Sesquiterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +IBLPTYJTKWQCDX-NGLILROZSA-N CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C chembl_34 6.0 6.0 ['Aromadendrane sesquiterpenoids', 'Phloroglucinol-terpene hybrids'] ['Phloroglucinols', 'Sesquiterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +IEWHEHWXBLPFER-HUCVFKCKSA-N C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C chembl_34 6.0 6.0 ['Aromadendrane sesquiterpenoids', 'Phloroglucinol-terpene hybrids'] ['Phloroglucinols', 'Sesquiterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +VUKIJLQDSQXHDI-HTBABXNNSA-N CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)CC[C@H]2C1=C[C@H](C(C)(C)O)CC[C@H]2C chembl_34 6.0 6.0 ['Pachydictyane diterpenoids', 'Phloroglucinol-terpene hybrids'] ['Phloroglucinols', 'Diterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +KRTBGHXNQMTBCL-FHSYMAMWSA-N CC[C@@H]1Oc2ccn(O)c(=O)c2[C@H]2[C@H](C)C[C@H](C)C[C@]12C chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HVNFHQIJHBQZCB-FDIVVELCSA-N C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YRFHDUFXTPQAJY-LCSKREJOSA-N CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +AAXMYXKQQLLBQO-LEDYUWLESA-N C[C@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +RIZURMSYPNFAAV-GSCZNSFOSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)O[C@H](O)/C(=C/C[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O chembl_34 4.0 ['Pregnane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +UQLLWWBDSUHNEB-CZUORRHYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1 chembl_34, spark 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RIZURMSYPNFAAV-QBJYZOITSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@H]5CO[C@]6(C)O[C@@H](O)/C(=C/C[C@@H]43)[C@H]56)C2)O[C@H](C)[C@H]1O chembl_34 4.0 ['Pregnane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ALUYDIZGASFDBB-PLNGDYQASA-N COc1ccc(/C=C\c2cc(F)c(OC)c(OC)c2)cc1O chembl_34 4.0 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +ALUYDIZGASFDBB-SNAWJCMRSA-N COc1ccc(/C=C/c2cc(F)c(OC)c(OC)c2)cc1O chembl_34 4.0 5.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PALADGHSDIZVMP-PLNGDYQASA-N COc1ccc(/C=C\c2cc(Cl)c(OC)c(OC)c2)cc1O chembl_34 4.0 5.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LDMARZLQOPWXCV-PLNGDYQASA-N COc1ccc(/C=C\c2cc(Br)c(OC)c(OC)c2)cc1O chembl_34 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KAKYSHSQSOZDME-WNCVTPEDSA-L COc1ccc(/C=C\c2cc(F)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+] chembl_34 5.0 gram-negative +SKZJYJMYLUQJPG-UHFFFAOYSA-N COC(=O)c1c[nH]c2cc(Br)ccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BMFSVEXJEHZDHD-UHFFFAOYSA-N COC(=O)Cc1c[nH]c2cc(Br)ccc12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XFTSJFRJVFXAIB-ZDUSSCGKSA-O C[N+](C)(C)[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O chembl_34 4.0 gram-positive +UBAMMGHQGXPKOD-LBPRGKRZSA-N CN(C)[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RNZDQSFDNPIZJE-UHFFFAOYSA-N CCOC1(Cc2c[nH]c3cc(Br)ccc23)C(=O)N(C)C(=N)N1C chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +QGMVWWCRCSOHMZ-UHFFFAOYSA-N COC1(Cc2c[nH]c3cc(Br)ccc23)C(=O)N(C)C(=N)N1C chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +NPKCNVDEQUTUJO-UHFFFAOYSA-N CN1C(=N)N(C)C(O)(Cc2c[nH]c3cc(Br)ccc23)C1=O chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +CLSCJOFOBRTBCX-UHFFFAOYSA-N CN1C(=N)N(C)C(Cc2c[nH]c3cc(Br)ccc23)C1=O chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +AZGOVLGMSGAOMP-FZYUQVBKSA-N CN1C(=N)N(C)/C(=C/c2c[nH]c3ccccc23)C1=O chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +JDUCPLUQVIJESW-AKPHSDTQSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +UTXFFSIHMAHBLN-YGNOLRTQSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +OFZLLMWQGDKIEL-RQNLUPMPSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +GQTOXSRALDSLMY-HMXKMONRSA-N Cc1cc(=O)c2c(O)cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +XTZWWMZDVUKEDJ-SPEJKDPOSA-N Cc1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1 chembl_34, spark 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +IYRMWMYZSQPJKC-UHFFFAOYSA-N O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 chembl_34, spark 4.5 4.5 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MQSZRBPYXNEFHF-UHFFFAOYSA-N COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1 chembl_34 3.0 3.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PRZHJEFHHOMZQJ-UFXSKVETSA-N C=C(C)[C@@H]1C[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C chembl_34 4.0 ['Spirovetivane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +FGCUSSRGQNHZRW-UMVBOHGHSA-N C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)C[C@H]2C chembl_34 4.0 ['Spirovetivane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BLDKDCBSDHBTFV-BBIZWXPBSA-N C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C chembl_34 3.0 ['Spirovetivane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +HNJISOISTGHIEE-PFFDZEIZSA-N C=C(C)[C@@H]1C[C@@H](OC(=O)C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C chembl_34 4.0 ['Spirovetivane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +RPRWJJHYAIVFEN-LDAIKLSLSA-N C=C(C)[C@@H]1C[C@@H](OC(=O)C=C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C chembl_34 4.0 ['Spirovetivane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ZGLXUQQMLLIKAN-SVIJTADQSA-N COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC chembl_34 4.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +UVUNPNWYUZWJSR-IWWBZQJJSA-N COc1cc2c(c(OC)c1OC)[C@]13C=C(O)C(=O)C=C1O[C@H]2[C@H]1C(=O)OC[C@@H]1C3 chembl_34 4.0 ['Dibenzocyclooctadienes lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +SNAOLIMFHAAIER-DLBZAZTESA-N COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC chembl_34 4.0 ['Dibenzylbutyrolactone lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +SOCNBZCAGNYAED-UHFFFAOYSA-N COc1cc(CC2C(Cc3ccc4c(c3)OCO4)COC2O)cc(OC)c1OC chembl_34 4.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +YSJWRVMJZYIPHE-UHFFFAOYSA-N COc1ccc(CC2COC(O)C2Cc2ccc(OC)c(OC)c2)cc1OC chembl_34 4.0 ['Furanoid lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +NQDCTUUMEFECTD-JKSUJKDBSA-N COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)ccc1O chembl_34 4.0 ['Dibenzylbutyrolactone lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +UNWCWBJEKCTIML-PNHOKKKMSA-N COc1cc([C@@H](O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC chembl_34 4.0 ['Arylnaphthalene and aryltetralin lignans', 'Dibenzylbutyrolactone lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +ZGLXUQQMLLIKAN-CJMONDIMSA-N COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC chembl_34 4.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +FPNKCZKRICBAKG-UHFFFAOYSA-N COc1cc(O)c2c(O)c3c(=O)cc(C)oc3cc2c1 chembl_34 5.0 ['Naphthalenes and derivatives'] ['Naphthalenes'] ['Polyketides'] acid-fast +AUJXLBOHYWTPFV-VLNMHYLBSA-N CS[C@H]1SC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C chembl_34, spark 6.0 5.5 ['Cyclic peptides', 'Depsipeptides', 'Pyrazine and Piperazine alkaloids'] ['Oligopeptides', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ZLKHATAJGWAFJX-TWLLYOFVSA-N CCC1/C=C/[C@H](O)[C@H](C)OC(=O)/C(C)=C\CC(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)CC1)C2=O chembl_34 4.0 4.0 4.0 ['Ansa macrolides', 'Lactam bearing macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +YCXQGZJYZGFQSB-AMMLVUSNSA-N CCC1/C=C/[C@H](O)[C@H](C)OC(=O)[C@@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O chembl_34 4.0 4.0 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] fungi +KKQAJFUHFLBKCV-MGYSUUGKSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)C(O)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C chembl_34 4.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BNJKGLDHSLFSMV-BKMMRWSTSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C(=O)CC(O)C/C=C/C=C/C=C/C(=O)O)C[C@H](O)C1(C)C chembl_34 6.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GYALAKIKPRXBBB-XRFFAWBTSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GYALAKIKPRXBBB-UCPOERAOSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](CO[C@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CLYSDEFZOJUBKD-GGKHJQCPSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CLYSDEFZOJUBKD-HZXFRXDNSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](CO[C@@H]2O[C@@H](C)[C@@H](C)[C@@H](O[C@@H]3C[C@@H](OC)[C@@H](O)[C@H](C)O3)[C@H]2OC)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)C[C@H](O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LLZPGOYACBJVQX-HPXDNKNYSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)C chembl_34 4.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XYNDTMTUXPAPPZ-YGPLQLIMSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](OC(=O)Cc2ccccc2)[C@H](O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UDVVGDCMWCVRCO-HQDNJGEPSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](OC(=O)Cc2ccccc2)[C@H](O)C1(C)C chembl_34 6.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WOPNILYEHOWBSI-DWHXVOJKSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](OC(=O)Cc2ccccc2)[C@H](O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NNBYWNJVNMPRFA-JGKLQJEXSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C chembl_34 4.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IZBLTFVGPNJCEA-UWEFEDAVSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C chembl_34 4.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FINYNECBRYBQJR-MGLOFCIUSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](C)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BLUAFEHZUWYNDE-DKGJTOOQSA-N C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4 chembl_34 4.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +UKXCIQFCSITOCY-IONOKRPISA-N CC1=CO[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.5 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +NLYNIRQVMRLPIQ-XQLAAWPRSA-N CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 chembl_34 5.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +BJDCWCLMFKKGEE-CMDXXVQNSA-N C[C@H]1[C@@H](O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 5.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +SXYIRMFQILZOAM-HVNFFKDJSA-N CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 chembl_34 5.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +NLYNIRQVMRLPIQ-VBGZEHGNSA-N CCO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 chembl_34 6.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +WOFRPUHHIHPQGR-UHFFFAOYSA-N NCCc1c[nH]c2c(O)cc(Br)c(-c3c(Br)cc(O)c4[nH]cc(CCN)c34)c12 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WVIUOSJLUCTGFK-JUJPXXQGSA-N CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 chembl_34, spark 6.0 4.75 [] [] ['Terpenoids'] gram-positive +GFEWKUPUJDGEKH-NKWIGCHRSA-N CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4N)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC chembl_34 6.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CBGCONJOKUKTHC-GBBYSVRWSA-N CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](NC)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC chembl_34 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PXKJRTZJMGPOGS-HCCRYAGOSA-N CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC chembl_34 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VJRAUFKOOPNFIQ-OINAJNMKSA-N CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@@H]1C(=O)OC chembl_34 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BGAZGUQSJUQJTG-UHFFFAOYSA-N Cc1oc(=O)c2c(O)cccc2c1C chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IXDZSQUQSCLSSD-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +IKOVEXGXUDELJW-IHWYPQMZSA-N CC(O)CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +NRSDQEWAMHRTMK-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +QGOYASWEWJQUBT-DTFMEENKSA-N C=C1C(=O)[C@H]2O[C@]23C[C@H]2CC(C)(C)C[C@H]2[C@]13C chembl_34 6.0 6.0 ['Hirsutane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +FBSAMOXBBLSEEW-ZYHYCFKLSA-N C=C1C(=O)[C@H]2O[C@]23C[C@H]2CC(C)(C)[C@H](O)[C@H]2[C@]13C chembl_34 6.0 6.0 ['Hirsutane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +OMAFWWAJLVYWPU-ZOEJUPFXSA-N CC1(C)C[C@H]2[C@@H]([C@H]1O)[C@@]1(C)[C@@]3(O[C@@H]3C(=O)[C@@]13CO3)[C@H]2O chembl_34 5.0 ['Protoilludane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BHUPIKYIGMWGAD-UHFFFAOYSA-N Nc1c(C(=O)O)c2nc3c(CO)cccc3oc-2cc1=O chembl_34 4.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WBVCUTBXBMPSBQ-UQLNNEGESA-N CCCCCCCCCC(O)/C=C/C(C)=C/CC(=O)NC[C@H](O)[C@H](C)C(=O)NCC/C=C/C=C/C=C/C(=O)O chembl_34 4.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +KUBFEPFJIGSSKC-DXIDGMHMSA-N CCCCCCCC(O)/C=C/C(C)=C/CC(=O)NC[C@H](O)[C@H](C)C(=O)NCC/C=C/C=C/C=C/C(=O)O chembl_34 4.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +OZJAAHIGUMFSHY-SQFWDQPPSA-N C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O chembl_34 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +TWXCADQDVNDWNH-VMIYVNOCSA-N C=C(CO)C1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@@]1(C)C(=C)O chembl_34 5.0 ['Elemane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ICZAZMYXLQSBDI-BXXUSGOYSA-N C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C(O)=C(/C)C[C@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)[C@@H]12 chembl_34 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +WWSVFCWEYPZVKN-JFQNOBTPSA-N C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C(O)=C(\C)C[C@H](OC(=O)/C(=C/COC(C)=O)CO)[C@@H]12 chembl_34 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +UKOKIVWGORCEQR-XFNMEUKGSA-N C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O chembl_34 6.0 ['Elemane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +KUOSLPBZDWVFER-XFNMEUKGSA-N C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO chembl_34 5.0 ['Elemane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +OTNZRRSVYLOHOL-WYOWWESVSA-N C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(=C)[C@@H](O)COC(C)=O)C[C@]1(C)[C@@H]2[C@@H](C=O)CC[C@H]1O chembl_34 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +OZJAAHIGUMFSHY-MYBIUHGVSA-N C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(=C)[C@@H](O)CO)C[C@]1(C)[C@@H]2[C@@H](C=O)CC[C@H]1O chembl_34 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +MBXJTNWCNHRTMO-CCEUUYIBSA-N C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)/C(=C/COC(C)=O)CO)C[C@]1(C)[C@@H]2[C@@H](C=O)CC[C@H]1O chembl_34 5.5 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ZTDFZLVUIVPZDU-ZWSPDTATSA-N C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H]12 chembl_34, spark 5.5 4.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +MDUGEFRGUDVHQH-XNMGPUDCSA-N Cc1cc(O)cc2c1[C@H]1O[C@](C)(Cc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4(C)C)O2 chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NGGYSPUAKQMTNP-UHFFFAOYSA-N CC1(C)C=Cc2c(O)ccc(C3=Cc4ccc(O)cc4OC3)c2O1 chembl_34 5.0 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CUFAXDWQDQQKFF-DEOSSOPVSA-N CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O chembl_34 6.0 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LBQIJVLKGVZRIW-ZDUSSCGKSA-N CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1 chembl_34 5.0 5.0 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LAQLCZKPJGMFRM-BJKOFHAPSA-N CC(C)=CCc1cc([C@H]2Oc3c(ccc(O)c3CC=C(C)C)C(=O)[C@@H]2O)ccc1O chembl_34 5.0 5.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZZAIPFIGEGQNHP-AWEZNQCLSA-N COc1ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)c1 chembl_34 5.0 6.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SBQBKTSYEKPBJF-ZDUSSCGKSA-N COc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O chembl_34 4.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UUJBHSNXZMGYBT-ZDUSSCGKSA-N CC1(C)C=Cc2c(ccc([C@@H]3COc4cc(O)ccc4C3)c2O)O1 chembl_34 5.0 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HZHXMXSXYQCAIG-KRWDZBQOSA-N CC(C)=CCc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O chembl_34 6.0 6.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CJUFYKORDZSOLF-INIZCTEOSA-N CC1(C)C=Cc2c(ccc([C@@H]3COc4c(ccc5c4C=CC(C)(C)O5)C3)c2O)O1 chembl_34 5.0 6.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CLAUJNOKVABGOJ-VMPREFPWSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(c(O)c(OC)c(OC)c3Oc3c4c(cc(OC)c3OC)[C@H](C2)N(C)CC4)CCN1C chembl_34 4.0 ['Isoquinoline alkaloids', 'Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +FQGDAWBCXCLRFT-CONSDPRKSA-N COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CCN2C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 chembl_34 3.0 4.0 ['Isoquinoline alkaloids', 'Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +UHYCXSGUNAWVBW-LQJZCPKCSA-N COc1cc2c(cc1OC)[C@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2 chembl_34 3.0 4.0 ['Isoquinoline alkaloids', 'Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +ZGJMIZXNGYVIRM-IXCJQBJRSA-N COc1cc(C)c2c(c1)O[C@@]1(C)Cc3cc4c(c(O)c3[C@@H]2O1)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C4(C)C chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MDUGEFRGUDVHQH-BDYUSTAISA-N Cc1cc(O)cc2c1[C@@H]1O[C@@](C)(Cc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4(C)C)O2 chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SUEJYRZPHFMIGX-AFDCHOCNSA-N C=C[C@]1(C)C=C2CC[C@]3(C)[C@](C)(CCC[C@]3(C)O)[C@@]2(C)CC1 chembl_34 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +AUYIKUKVHDXKAX-XNZMWDKWSA-N C=C[C@]1(C)C=C2CC[C@]3(C)[C@](C)(CC[C@H](C(C)=O)[C@]3(C)O)[C@@]2(C)CC1 chembl_34 4.0 [] [] ['Terpenoids'] acid-fast +SPWSUFUPTSJWNG-JJUKSXGLSA-N C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C/c4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12 chembl_34 5.0 ['Imidazole alkaloids', 'Other indole diketopiperazine alkaloids'] ['Histidine alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +IUXNFOSJQWRNNO-ZFOLLOEKSA-N CC(C)C1=C2C/C=C(/C=O)[C@@H]3C(=O)[C@@H](O)[C@@H](C)[C@H]3C[C@]2(C)CC1 chembl_34, spark 5.0 4.5 ['Cyathane diterpenoids', 'Fusicoccane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NDSSXIGJWWQDCU-MQXYCBHNSA-N CC(CO)C1=C2C/C=C(/C=O)[C@@H]3C(=O)[C@@H](O)[C@@H](C)[C@H]3C[C@]2(C)CC1 chembl_34, spark 4.0 4.0 ['Fusicoccane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BEZBZIDWLUURMB-VCACHIOZSA-N CN1[C@@H]([C@@H]2SSC[C@@H]2O)CC[C@@H]1[C@@H]1SSC[C@@H]1O chembl_34 4.0 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FZSKLHDEGWSLTB-ATYMOLOSSA-N C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)C[C@H](C)C3=C[C@H]12 chembl_34 6.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +LVWSEKKDMKUBCT-HPGOBMRJSA-N CC(C)C[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](N[C@H](CS(=O)(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](C(=O)[C@@H]2CCCN2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C=O)C(C)(C)C)C(C)(C)C)[C@@H](C)OC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZYONQIAFAWQOOQ-AKFJUFKASA-N COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)OC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C2=O)cc1 chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +IKUBGKAJYBJGOR-CVSBKWFLSA-N CC(C)C[C@@H]1OC(=O)[C@H](C(C)C)OC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +IWKHGZDMTOKGQP-UHFFFAOYSA-N COc1cc2cc[n+](C)c(Cc3ccc(Oc4cc(Cc5c6cc(OC)c(OC)cc6cc[n+]5C)ccc4OC)cc3)c2cc1OC chembl_34 4.0 gram-positive +TZEQDSMFACWASC-MDZDMXLPSA-N COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YRYKGMZZXKREMN-UHFFFAOYSA-N C=CC(C)(C)c1cc(C2COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)c(O)cc1O chembl_34 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PCNCQAWYRGWMFH-QFIPXVFZSA-N C=CC(C)(C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(O)cc1O chembl_34 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GDHNBPHYVRHYCC-SNAWJCMRSA-N COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1 chembl_34 3.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CHDJBHWCUVZCGP-UHFFFAOYSA-N COc1cc(OC)c(CC=C(C)C)c(-c2cc3ccc(O)cc3o2)c1CC=C(C)C chembl_34 5.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SYIDABHGIYOYPG-KEBDBYFISA-N CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1 chembl_34 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SQGCRRVLMGSSAK-UHFFFAOYSA-L COc1cc2ccnc3c2c(c1OP(=O)([O-])[O-])N(C)C=C3.[Na+].[Na+] chembl_34 4.5 gram-positive +HOTCZQVDDDFXOM-HTHJSOGMSA-N C=C(C)[C@@H]1C[C@@H](CC2(CC=C(C)C)C(=O)C3=C(O)[C@@H](C)[C@@H](C)OC3=C(C(CC(=O)O)c3ccccc3)C2=O)C1(C)C chembl_34 5.5 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +HOTCZQVDDDFXOM-MNEIPBQWSA-N C=C(C)[C@@H]1C[C@@H](CC2(CC=C(C)C)C(=O)C3=C(O)[C@@H](C)[C@H](C)OC3=C(C(CC(=O)O)c3ccccc3)C2=O)C1(C)C chembl_34 5.5 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +XKLNMLNUCPSFOY-VWBMLIKGSA-N C=C(C)[C@@H]1C[C@@H](CC2(CC=C(C)C)C(=O)C(C(CC(=O)O)c3ccccc3)=C3O[C@H](C)[C@@H](C)C(=O)C3=C2O)C1(C)C chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +XKLNMLNUCPSFOY-FVNPYRPMSA-N C=C(C)[C@@H]1C[C@@H](CC2(CC=C(C)C)C(=O)C(C(CC(=O)O)c3ccccc3)=C3O[C@@H](C)[C@@H](C)C(=O)C3=C2O)C1(C)C chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +DZQLPLRGLQSWBS-JEHKQGMSSA-N C=C(C)CCC1(C=C(C)C)C(=O)C2=C(O)[C@H](C)[C@@H](C)OC2=C(C(CC(=O)O)c2ccccc2)C1=O chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +DZQLPLRGLQSWBS-KDEHGAQWSA-N C=C(C)CCC1(C=C(C)C)C(=O)C2=C(O)[C@H](C)[C@H](C)OC2=C(C(CC(=O)O)c2ccccc2)C1=O chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +MIMKVHBFKSNSQL-XNUNUSLWSA-N C=CC1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4c5c([nH]c4cc3OC)[C@]3(C(=O)OC)C[C@@H]4C[C@H](CC)[C@@H]3N(CC5)C4)C[C@H]1C2C(=O)OC chembl_34 4.5 3.5 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JYGLLGJPSYLSDC-BLHNRARISA-N C=CC1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4c5c([nH]c4cc3OC)[C@]3(C(=O)OC)C[C@@H]4C[C@H](CC)[C@@H]3N(CC5)C4O)C[C@H]1C2C(=O)OC chembl_34 4.5 4.0 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XWKRFZXQACJRLL-CXFJBOOTSA-N C=CC1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3c(OC)ccc4c5c([nH]c34)[C@]3(C(=O)OC)C[C@@H]4C[C@H](CC)[C@@H]3N(CC5)C4)C[C@H]1C2C(=O)OC chembl_34 4.5 3.5 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CKIBPMQWYILJLC-QKAWTYPISA-N C=CC1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3c(OC)ccc4c5c([nH]c34)[C@]3(C(=O)OC)C[C@@H]4C[C@H](CC)[C@@H]3N(CC5)C4O)C[C@H]1C2C(=O)OC chembl_34 4.5 3.5 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XGCPCTTUHAFXHF-WPWMEVIPSA-N CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5cc(OC)c(OC)cc5c4CCN(C2O)[C@@H]13 chembl_34 4.0 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OIFIZUGEZGVEFS-ACLLEBEASA-N CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5cc(OC)ccc5c4CCN(C2O)[C@@H]13 chembl_34 3.5 3.5 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GYWVPEGPVGUBPJ-RLTZHKMBSA-N C=CC1CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](/C=C3\c4[nH]c5ccccc5c4CN4CC[C@H]3/C(=C\C)C4)C[C@@H]1C2C(=O)OC chembl_34 4.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UHYFCDBUKBJSFA-JYFLSIMMSA-N CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O chembl_34 5.0 6.0 ['Aminoglycosides', 'Anthracyclines'] ['Aminosugars and aminoglycosides', 'Polycyclic aromatic polyketides'] ['Carbohydrates', 'Polyketides'] gram-negative +IHGGTFLLONNOLE-IHWYPQMZSA-N Cn1c(/C=C\CNC(=O)c2cc(Br)c[nH]2)cnc1N chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DRDCMECERMJRNR-BYPYZUCNSA-N O=C(O)C[C@H]1CNC(=O)c2cc(Br)c(Br)n21 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ROPDWYIWHWKVLI-UHFFFAOYSA-N C=CCc1ccc(Oc2cc(CC=C)ccc2O)cc1 chembl_34 6.0 5.5 6.0 ['Cinnamic acids and derivatives', 'Neolignans'] ['Phenylpropanoids (C6-C3)', 'Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +CYFGAUDUKUUIEV-IALJFVCMSA-N COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1C=C[C@]2(O)CO chembl_34 4.0 3.0 ['Iridoids monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +NIKHGUQULKYIGE-LFVVLLIQSA-N C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2CCC1C3 chembl_34 5.0 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LOZCOXNWILTEDH-YPCWCTBISA-N COC(=O)[C@H]1CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@H]4[C@H](C)[C@H]4C1C[C@@H]32 chembl_34 4.0 ['Trachylobane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +DWTRNJFPDXIFSY-YXEXTMMPSA-N C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3 chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +IPYRFKXBXYDQIC-SIXJKMNBSA-N C=C[C@@]1(C)C=C2CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]3(C)[C@H]2C[C@H]1O chembl_34 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +JIBFELDYWDCIJI-GJRGARDJSA-N C=C[C@@]1(C)C=C2CC[C@@H]3[C@@](C)(CCC(=O)[C@@]3(C)CO)[C@H]2C[C@H]1O chembl_34 4.0 ['Norpimarane and Norisopimarane diterpenoids', 'Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +JFSHUTJDVKUMTJ-XJNUBZBUSA-N CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +JFSHUTJDVKUMTJ-QHPUVITPSA-N CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 3.0 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +MQYXUWHLBZFQQO-ISZJTHHZSA-N C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YABASAWVVRQMEU-YBXTVTTCSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C chembl_34 5.0 ['Cycloartane triterpenoids', 'Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +OVSQVDMCBVZWGM-QSOFNFLRSA-N O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 chembl_34, spark 3.75 5.0 4.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QXNVDWGXUGYHNS-WJPQBGAJSA-N COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4C[C@]3(C=C4C=O)CC[C@@H]21 chembl_34 4.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YCCXVFNHLXWDSE-UHFFFAOYSA-N CC1=CC(=O)c2ccc(C)c(Cl)c2C1=O chembl_34 5.0 3.0 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +QOKALUAMROUVEI-UHFFFAOYSA-N CC1=C(O)C(=O)c2ccc(C)cc2C1=O chembl_34 3.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +YZACZIYTZCJVSN-UHFFFAOYSA-N CC1=CC(=O)c2ccc(C)cc2C1=O chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +NVTJLSRVWFAVPB-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(OC)c(OC)cc3o2)cc1OC chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZIIAJIWLQUVGHB-UHFFFAOYSA-N COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC chembl_34 4.5 4.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PEFNSGRTCBGNAN-QNDFHXLGSA-N O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MZOGTSLLZCHVTJ-ACLVMWMJSA-N C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)C[C@@H](O)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1 chembl_34 4.0 ['Isocoumarins', 'Zearalenones'] ['Macrolides', 'Coumarins'] ['Polyketides', 'Shikimates and Phenylpropanoids'] acid-fast +HCZHHEIFKROPDY-UHFFFAOYSA-N O=C(O)c1cc(=O)c2ccccc2[nH]1 chembl_34 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HRAXJWRHSUTMCS-UHFFFAOYSA-N C=CCc1cc(OC)c(OC)c(OC)c1OC chembl_34 3.5 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +FFBLVUHMLFPLLD-UHFFFAOYSA-N COC(=O)c1ccc(Cn2c(=O)cc(Nc3ccc4c(c3)CCC4)[nH]c2=O)o1 chembl_34 4.0 [] [] [] gram-positive +NPELDHZTIARISL-UHFFFAOYSA-N CN(C)C(=O)c1cc(Cn2c(=O)cc(Nc3ccc4c(c3)CCC4)[nH]c2=O)on1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZNLOFXWNBBFEPQ-UHFFFAOYSA-N CCOC(=O)Cn1c(=O)cc(Nc2ccc3c(c2)CCC3)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IVSGEHOFEQUGCV-UHFFFAOYSA-N O=c1cc(Nc2ccc3c(c2)CCC3)[nH]c(=O)n1CC1CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RTEXHLWVXGVPBH-UHFFFAOYSA-N O=S(=O)(Nc1cc(Cl)nc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FTJUFJXUEDHFBG-UHFFFAOYSA-N O=S(=O)(Nc1cc(Cl)nc(Cl)c1)c1cc(Cl)cc(Cl)c1 chembl_34 5.0 [] [] [] gram-positive +ACWHRFLYYZPVJJ-UHFFFAOYSA-N O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 4.0 [] [] [] gram-positive +WVSYFTVECNBQKD-UHFFFAOYSA-N O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)cc(Cl)c1 chembl_34 5.0 [] [] [] gram-positive +UMBJTUYTZXLXMV-UHFFFAOYSA-N O=S(=O)(Nc1cc(F)cc(F)c1)c1cc(Cl)cc(Cl)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YACZRFSITRQBJJ-UHFFFAOYSA-N O=S(=O)(Nc1cc(F)cc(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +HARVUZMFSAQUBM-UHFFFAOYSA-N O=S(=O)(Nc1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NVNJLOLRWFUOIY-UHFFFAOYSA-N O=S(=O)(Nc1cc(F)ccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +PAHMCYULYIFMAM-UHFFFAOYSA-N O=S(=O)(Nc1cccc(F)c1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +NBNTUJREPLPSQI-UHFFFAOYSA-N O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1 chembl_34 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +JGAOGTQFPHFFEP-UHFFFAOYSA-N O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MCIZGOQWUXVZJP-UHFFFAOYSA-N O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HZPLNDAETLKPNV-UHFFFAOYSA-N O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SFPVBJVHUBZQCE-UHFFFAOYSA-N O=[N+]([O-])c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 chembl_34 5.0 gram-positive +KGDSXEMDPHAXEU-UHFFFAOYSA-N O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1 chembl_34 5.0 [] [] [] gram-positive +RXMRRRWFRZTOOL-UHFFFAOYSA-N O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1 chembl_34 4.0 [] [] [] gram-positive +UDCGECCEPOYBQB-UHFFFAOYSA-N COc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 chembl_34 4.0 [] [] [] gram-positive +VCRISKPVSFUZOT-UHFFFAOYSA-N O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] [] [] gram-positive +YTACCJMZGUDUFH-UHFFFAOYSA-N O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1 chembl_34, spark 4.75 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AARIBYDYSSRQAV-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 chembl_34 4.0 [] [] [] gram-positive +IQWHRDCBWAYULV-UHFFFAOYSA-N COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GSWJOTSSVXCCPW-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 chembl_34 4.5 [] [] [] gram-positive +DCWGLNGYPWOYLW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 chembl_34 5.0 gram-positive +NQJHLHUBOAQIFS-UHFFFAOYSA-N O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DGLPHNVKSAFNIT-UHFFFAOYSA-N O=S(=O)(Nc1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 4.5 [] [] [] gram-positive +RLKYXKSPNGXWJV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 chembl_34 5.0 gram-positive +XWIMTSBJNRIAGD-UHFFFAOYSA-N O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DKZHYAMEOKGXSR-UHFFFAOYSA-N O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JZIFNFJHGFNQRB-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MSMRTTSGIOPDGI-UHFFFAOYSA-N COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QSCNYGSDOCABMA-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PWRZZJJEXBGXTH-UHFFFAOYSA-N O=S(=O)(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SXRLVTNNBLZUCB-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 chembl_34 4.0 [] [] [] gram-positive +DMFYDAPWLWONCQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 chembl_34 4.0 gram-positive +AWUZMYOZIBKVLN-UHFFFAOYSA-N COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 chembl_34 4.0 [] [] [] gram-positive +JUYSNAYXBVRCAX-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(C(C)C)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] acid-fast +NENMWZCPQRCKPZ-UHFFFAOYSA-N CCCc1ccc(-n2c(-c3ccc(Cl)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LLFDZFMMLKWOHA-UHFFFAOYSA-N CCc1ccc(-n2c(-c3ccc(Cl)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XUKBWVZGGRBKJK-UHFFFAOYSA-N Cc1ccc(-n2c(-c3ccc(Cl)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MIBCMARMFXVNJY-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] acid-fast +FANTXTJKGOMWAD-UHFFFAOYSA-N CCCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(Cl)cc2)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LIRLFXQVRZLAHQ-UHFFFAOYSA-N CCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(Cl)cc2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BQQBYHLQOGSDIQ-UHFFFAOYSA-N Cc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(Cl)cc2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GJDHCTZOZOWONK-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(C(C)C)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JZNUTYNHHXBECR-UHFFFAOYSA-N CCCc1ccc(-n2c(-c3ccc(F)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QIAJXGOYXKMPJB-UHFFFAOYSA-N CCc1ccc(-n2c(-c3ccc(F)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PCPMFJIGRDLGDZ-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HYIHRZMKSJARFU-UHFFFAOYSA-N CCCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BXVIMBGQTZLLQL-UHFFFAOYSA-N CCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ONUMZHGUFYIKPM-MXNFEBESSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34, spark 6.5 5.0 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GCGXPIASVMELRF-PMXQCPMZSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C chembl_34 9.0 10.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +IHVZSYWNXZSPFS-YDGRNHKGSA-N CC(C)=CCC[C@@](C)(O)[C@@H]1CC2=C(O1)/C(=C(/O)C(C)C)C(=O)C(C)(C)C2=O chembl_34 4.0 [] [] ['Polyketides', 'Terpenoids'] fungi +GIPAOSLXKSJKEF-RYUDHWBXSA-N C[C@H]1COc2c(N3CC[C@@H](CNC4CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +LLCOQPLUQLDBRS-PXYINDEMSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +CZYDTCXZKQGPJZ-PKWAYOAASA-N O=C(O)c1cn2c3c(c(N4C[C@H](CNC5CC5)[C@@H](F)C4)c(F)cc3c1=O)OC[C@@H]2CF chembl_34 6.0 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CZYDTCXZKQGPJZ-KNHMANMVSA-N O=C(O)c1cn2c3c(c(N4C[C@H](CNC5CC5)[C@H](F)C4)c(F)cc3c1=O)OC[C@@H]2CF chembl_34 7.0 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IOMMZVCEVYKKIQ-OBJOEFQTSA-N C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4CF)C[C@@H]1CNC1CC1 chembl_34 6.0 7.5 [] [] ['Alkaloids'] gram-negative +IOMMZVCEVYKKIQ-DYEKYZERSA-N C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4CF)C[C@@H]1CNC1CC1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +RJQYIYXFSVWUEV-AAEUAGOBSA-N O=C(O)c1cn2c3c(c(N4CC[C@@H](CNC5CC5)C4)c(F)cc3c1=O)OC[C@@H]2CF chembl_34 7.0 8.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NODUMWNIHLSAIQ-MMPTUQATSA-N C[C@H]1COc2c(N3C[C@H](CNC4CC4)[C@@H](F)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NODUMWNIHLSAIQ-XMZIXOGTSA-N C[C@H]1COc2c(N3C[C@H](CNC4CC4)[C@H](F)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KEZUTTDGOMZXLC-AVGNSLFASA-N C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@@H]1CNC1CC1 chembl_34 6.0 7.5 [] [] ['Alkaloids'] gram-negative +KEZUTTDGOMZXLC-AGIUHOORSA-N C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@@H]1CNC1CC1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +OKTDCOOPWZVWAN-UHFFFAOYSA-N COc1cc(OC)c2ccn(CCCC3CCCC4(CCCCO4)O3)c2c1 chembl_34 5.0 [] [] [] gram-negative +XAJJUQNPIDXCRZ-UHFFFAOYSA-N COc1cc(OC)c2c(c1)C(CCCCCCCCCC(CCC(C)=O)OC(C)=O)OC2=O chembl_34 6.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +QOUZQSAPRWHEAT-UHFFFAOYSA-N COc1cc(OC)c2ccn(CCCCCCCCCC(=O)CCC(C)=O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DFWIIQVSUVUBOY-UHFFFAOYSA-N COc1cc(OC)c2ccn(CCCCCCCCC(C)=O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NGMRHLSVQDAGQR-UHFFFAOYSA-N COc1cc(OC)c2ccn(CCCCCCCCCCCCC(C)=O)c2c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JCVYMDCKTLUBAJ-FSCJKDELSA-N COc1cc(OC)c2c(c1)[C@@H](CCCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)OC2=O chembl_34 7.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +JCVYMDCKTLUBAJ-JJLPPOTMSA-N COc1cc(OC)c2c(c1)[C@@H](CCCCC[C@H]1CCC[C@]3(CC[C@@H](C)O3)O1)OC2=O chembl_34 6.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +CZIMFHQXGMXDMO-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)OC2CCCCCC1CCCC2(CCC(C)O2)O1 chembl_34 7.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +MDVWGBKYBVEXHU-FSCJKDELSA-N COc1cc(OC)c2c(c1)[C@@H](CCCCCC[C@H]1CC[C@@]3(CC[C@H](C)O3)O1)OC2=O chembl_34 7.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +MDVWGBKYBVEXHU-IBLNIGRDSA-N COc1cc(OC)c2c(c1)[C@H](CCCCCC[C@H]1CC[C@@]3(CC[C@H](C)O3)O1)OC2=O chembl_34 5.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +MDVWGBKYBVEXHU-OGPHDPQKSA-N COc1cc(OC)c2c(c1)[C@@H](CCCCCC[C@H]1CC[C@]3(CC[C@H](C)O3)O1)OC2=O chembl_34 7.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +MDVWGBKYBVEXHU-MEICDQCUSA-N COc1cc(OC)c2c(c1)[C@H](CCCCCC[C@H]1CC[C@]3(CC[C@H](C)O3)O1)OC2=O chembl_34 5.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +MDVWGBKYBVEXHU-UHFFFAOYSA-N COc1cc(OC)c2c(c1)C(CCCCCCC1CCC3(CCC(C)O3)O1)OC2=O chembl_34 8.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +WRMILDYGWKMWBP-UHFFFAOYSA-N COc1cc(OC)c2c(c1)C(CCCCCCCCCC(=O)CCC(C)=O)OC2=O chembl_34 6.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +MUKFFTYQWKJCKI-UHFFFAOYSA-N COc1cc(OC)c2c(c1)C(CCCCCCCCCCCCC(C)=O)OC2=O chembl_34 5.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +URHQQJQMONPELH-UHFFFAOYSA-N COc1cc(OC)c2c(c1)C(CCCCCCCCCCCCC(C)O)OC2=O chembl_34 5.0 [] ['Cyclic polyketides'] ['Polyketides'] gram-negative +DMTATAJEGAYCRV-UHFFFAOYSA-N CS(=O)(=O)NC(=O)c1ccccc1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +SQGXRPWGKWDCAG-UHFFFAOYSA-N CCC(=O)NS(=O)(=O)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JAELKABXNAKVIJ-UHFFFAOYSA-N CCC(=O)NS(=O)(=O)c1ccc(C)cc1 chembl_34 4.0 3.0 [] [] [] gram-positive +SGJFNRQZMRIAJP-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZBGWAJQUDSCDPB-UHFFFAOYSA-N O=C(NS(=O)(=O)c1ccccc1)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GUVPWBJUUSVHNN-YIYPIFLZSA-N CCCCCCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O chembl_34 3.0 3.0 [] [] [] gram-positive +QAAYKJVBWZYDDJ-WISYIIOYSA-N CCCCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O chembl_34 3.0 [] [] [] acid-fast +GUVPWBJUUSVHNN-MQYQWHSLSA-N CCCCCCCCSC[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 [] [] [] gram-positive +QAAYKJVBWZYDDJ-WYUUTHIRSA-N CCCCCCSC[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O chembl_34 3.0 [] [] [] acid-fast +NXIZMFFACUQRSO-GRVPXTJPSA-N C[C@@H](CCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3C[C@@H](O)[C@]21C chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MPDCRIGBLVQWMW-DFYXDAHLSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 4.5 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +CKRVBCPAWCEWOI-AVPFIEKYSA-N CCCCCCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34 5.0 4.0 [] [] ['Carbohydrates'] gram-positive +QAFNMYXPLSQYGH-QPWHYODLSA-N CCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +PURLEIWCBZCALV-LNCODGSVSA-N CCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +DQMNYRIVRPQKAS-OXDPKAACSA-N CCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 4.5 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +WWUZIQQURGPMPG-KRWOKUGFSA-N CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO chembl_34 5.5 4.0 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-positive +NAJCJNKRIQETEO-UHFFFAOYSA-N Cc1nc(-c2ccc(O)c(O)c2)cs1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +YYVYYTCPMAJFEQ-UHFFFAOYSA-N Cc1sc(C)c(-c2ccc(O)c(O)c2)c1Br chembl_34 5.0 5.0 [] [] [] gram-positive +OJUSAANCDAARGW-UHFFFAOYSA-N Oc1ccc(-c2cc(Cl)sc2Cl)cc1O chembl_34 6.0 6.0 [] [] [] gram-positive +OPOCBPWNDWZITQ-UHFFFAOYSA-N Cc1cc(-c2ccc(O)c(O)c2)c(C)s1 chembl_34 5.0 5.0 [] [] [] gram-positive +JPXNWAACQTWCSX-UHFFFAOYSA-N Oc1ccc(-c2ccsc2)cc1O chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OHYRNCYWZSDKOT-UHFFFAOYSA-N Oc1ccc(-c2sccc2CCBr)cc1O chembl_34 5.0 4.5 [] [] [] gram-positive +XAUQCVJLIDMBFI-UHFFFAOYSA-N CCCCc1ccsc1-c1ccc(O)c(O)c1 chembl_34 6.0 5.0 [] [] [] gram-positive +MPNXAAIOTWZBKL-UHFFFAOYSA-N CCCc1ccsc1-c1ccc(O)c(O)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +VXLXQOMDQVQQLA-UHFFFAOYSA-N CCc1ccsc1-c1ccc(O)c(O)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +XLYSYFMIOUKYMM-UHFFFAOYSA-N Cc1ccsc1-c1ccc(O)c(O)c1 chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FNNUQXJUIYAJSL-UHFFFAOYSA-N Oc1ccc(-c2ccc(Cl)s2)cc1O chembl_34 6.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OOWGQDVBFJHMCJ-UHFFFAOYSA-N N#Cc1ccc(-c2ccc(O)c(O)c2)s1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ORRCSGZNNYBHGN-UHFFFAOYSA-N Cc1ccc(-c2ccc(O)c(O)c2)s1 chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GSTZGXKEPOHOBC-UHFFFAOYSA-N O=C(NC1CC1)c1ccc(-c2ccc(O)c(O)c2)s1 chembl_34 4.0 4.0 [] [] [] gram-positive +VJHGYIDBXAYINC-UHFFFAOYSA-N O=C(NC1CC1)c1ccsc1-c1ccc(O)c(O)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SDQYURXXIWPXCC-UHFFFAOYSA-N Oc1ccc(-c2nccs2)cc1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZRXGQMHDSQJOCQ-UHFFFAOYSA-N Cc1nc(C(=O)NC(C)C)c(-c2ccc(O)c(O)c2)s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JSDZGPIVPUITJI-UHFFFAOYSA-N Cc1nc(C(=O)NC2CC2)c(-c2ccc(O)c(O)c2)s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BXERITWATISKIF-UHFFFAOYSA-N Nc1nc(-c2ccc(O)c(O)c2)cs1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +KXKSSXOJEDZUCJ-UHFFFAOYSA-N Oc1ccc(-c2cccs2)cc1O chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WYAFRUSXLQYNMU-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +AXRNFUIHTUMKIS-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nnc3sc(COc4ccc(Cl)cc4Cl)nn23)cc1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +LBNQNAYXECKZBD-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nnc3sc(-c4ccccc4N)nn23)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +SAAVFUUIWIMXOG-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nnc3sc(-c4ccc(N)cc4)nn23)cc1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +WYXKVHQFTLNNFR-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nnc3sc(Cc4ccccc4Nc4c(Cl)cccc4Cl)nn23)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XTDMBOJRICJHMI-UHFFFAOYSA-N c1ccc(-c2ccc(OCc3nnc4sc(-c5ccccc5)nn34)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XAMRVGRAVKPCGP-UHFFFAOYSA-N Clc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +IRNRSEAEXMWUSW-UHFFFAOYSA-N Clc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)c(Cl)c1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GKAQMEBXLWDJHM-UHFFFAOYSA-N Clc1ccc(OCc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)c(Cl)c1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LPCWNYBCYAPWIS-UHFFFAOYSA-N Nc1ccccc1-c1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +XGGZJDKHWQTFSR-UHFFFAOYSA-N Nc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NIBMUDHJMDIKSC-UHFFFAOYSA-N CCCCNc1nn2c(C(C)c3ccc(CC(C)C)cc3)nnc2s1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ANVCMUCDHZYVAX-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nnc3sc(Nc4ccccc4)nn23)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +SFMSKMPVZYHDIS-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nnc3sc(Nc4ccc(F)cc4)nn23)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +PMMXRBHWLFZZCW-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(C(C)c4ccc(CC(C)C)cc4)nnc3s2)c(C)c1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +WBAUHRFWEKPOFP-UHFFFAOYSA-N CCCCNc1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +ZVUWFMNFAZBDJM-UHFFFAOYSA-N c1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-negative +BNQHPEOBDFTZPG-UHFFFAOYSA-N Fc1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OUDPAYOWWXWVEP-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)c(C)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +NZMQSESZURSDAU-UHFFFAOYSA-M CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)[S-].[Na+] chembl_34 5.0 fungi +MXPPEHMZRXSCMA-UHFFFAOYSA-N CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCCCl chembl_34 4.5 [] [] ['Alkaloids'] fungi +ZCDDSAFCVJQEDO-UHFFFAOYSA-N CN1CCN(C(=S)SCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)CC1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +KIMKESVEZODZRF-UHFFFAOYSA-N CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(O)CSC(=S)N1CCCCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +WJYAQTLXYPFKER-UHFFFAOYSA-N CN1CCN(CC(O)CSC(=S)N(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SSYXDHNBTDRYDC-UHFFFAOYSA-N CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCCN1CCCCC1 chembl_34 5.5 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +GDFGAZNVFAOQJA-UHFFFAOYSA-N CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCCN1CCCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +IDGNTLHDBDPXFG-UHFFFAOYSA-N CCN(CC)CCSC(=S)N(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.5 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +NSXJHUPJHMCRHH-UHFFFAOYSA-N CN(C)CCSC(=S)N(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.5 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +CFNBMDAXVAJPSE-UHFFFAOYSA-N CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCC(O)CN1CCCCCC1 chembl_34 4.5 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZHUCRPJJILDDBD-UHFFFAOYSA-N CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(O)CSC(=S)N1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XCWSAVXACRBMPF-UHFFFAOYSA-N CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCC(O)CN1CCCC1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +LLMCAXLJBYLHOZ-UHFFFAOYSA-N CCN(CC)CC(O)CSC(=S)N(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MQIGEJLZKVQZSL-UHFFFAOYSA-N CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCC(O)CN1CCCCC1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +BSONVSQDXXQBMI-UHFFFAOYSA-N CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCC(O)CN1CCOCC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JOEODRFAFPATFF-ZPDOANOZSA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](OC(=O)C(C)CC)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H](CCCCC)CCCCCCCCCC(=O)O)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H]2C)O[C@@H]1C chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] acid-fast +MDEMDKARDFUEHH-PSTHPRIPSA-N C/C=C(\C)C(=O)O[C@H]1[C@@H]2O[C@H]3[C@H](O[C@H]4[C@H](OC(CCCCC)CCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](C)O2)O[C@H](C)[C@H](O)[C@H]4O)O[C@H](CO)[C@H](O)[C@H]3O chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] acid-fast +PVATZCKYGRERLI-XIZJVXPQSA-N CCCCCC1CCCCCCCCCC(=O)O[C@H]2[C@@H](OC(=O)CC)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@H](O)[C@H]4O)O[C@H](CO)[C@H](O)[C@H]3O)O[C@H](C)[C@H]2O[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] acid-fast +INEYXFPANCJADM-XMNBAWMDSA-N CCCCC[C@H](CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)C(C)C(C)O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1OC(=O)C(C)CC chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] acid-fast +HEILXPABTXMKJK-XFGYDDDFSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3)cn2)[C@@H]2CNC[C@@H]21 chembl_34 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KZIHUGBYUDJCKU-ZDPRRSKRSA-N N#C[C@]1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MSTBEGZJEIFYRI-NRAANUMRSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QIYVQYQYCWJDFO-XFGYDDDFSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3)cn2)[C@@H]2CS(=O)(=O)C[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MKNJZGFXGWNXSY-JHGFTAISSA-N N#C[C@]1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2C[S+]([O-])C[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LYJNARZXGOCOMI-UPMUEDMXSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2C[S+]([O-])C[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UNLNJERSCHQNBC-ADXMSHTLSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3)cn2)[C@@H]2C[S+]([O-])C[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LURHBJPCZBTPAW-ZDPRRSKRSA-N N#C[C@]1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CSC[C@@H]21 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SJJCMZYBGGCOJL-NRAANUMRSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CSC[C@@H]21 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WYWZKNOFVJRCCH-XFGYDDDFSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3)cn2)[C@@H]2CSC[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UOCSTHZBOKULQL-ZDPRRSKRSA-N N#C[C@]1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2COC[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UCXXGCVZIWXZMD-NRAANUMRSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2COC[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CMKGKYWWBLFPFB-XFGYDDDFSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3)cn2)[C@@H]2COC[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QWFXIQVOSLOPMF-GCMIKPLOSA-N N#C[C@]1(c2c(F)cc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2F)[C@@H]2CNC[C@@H]21 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JPJRMMZWABKFRU-MKSPYTNGSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2F)[C@@H]2CNC[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UBBAEDVDFQIANB-IKQBDLNTSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2)[C@@H]2CNC[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FYPJFZHYOHMZEI-ZDPRRSKRSA-N N#C[C@]1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RXWDGEMOXLVZFG-NRAANUMRSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21 chembl_34 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KFOZZLCFTDVLET-GYJOCFJSSA-N N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@@]3(C#N)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)nc1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JJCPRDCUITVWFJ-XRFWFDNBSA-N CN1C[C@@H]2[C@H](C1)[C@@]2(C#N)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 7.0 5.0 gram-positive +YDARELPQEMYKKW-XRFWFDNBSA-N N#CN1C[C@@H]2[C@H](C1)[C@@]2(C#N)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 chembl_34 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SFGFNVQTYVZPRZ-DMEDLEQBSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CN(C(=O)CO)C[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BQKANFGHFPSOFX-BKJGLDIHSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](COc5ccon5)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZTHSDNDSUOFYMJ-IYBGNGRRSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](CNc5ccon5)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZNACIVMMVHMASJ-SEYDDUDXSA-N COC(=S)NC[C@H]1CN(c2ccc(-c3ccc([C@@]4(C#N)[C@@H]5CNC[C@@H]54)nc3)c(F)c2)C(=O)O1 chembl_34 8.0 6.0 gram-positive +SJWDCWIFIDRTQP-NRAANUMRSA-N CC(=S)NC[C@H]1CN(c2ccc(-c3ccc([C@@]4(C#N)[C@@H]5CNC[C@@H]54)nc3)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 gram-positive +ADRDTCOEVUDGAM-SEYDDUDXSA-N COC(=O)NC[C@H]1CN(c2ccc(-c3ccc([C@@]4(C#N)[C@@H]5CNC[C@@H]54)nc3)c(F)c2)C(=O)O1 chembl_34 7.0 5.0 gram-positive +JDBKJCFKRUDGPQ-DMEDLEQBSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](CNC(=O)C5CC5)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XKUBLVUJZJBXKV-JIBOQIRGSA-N N#C[C@]1(c2ccc(-c3ccc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21 chembl_34 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MEFMZNYPSYGGQX-IYBGNGRRSA-N CCC(=O)NC[C@H]1CN(c2ccc(-c3ccc([C@@]4(C#N)[C@@H]5CNC[C@@H]54)nc3)c(F)c2)C(=O)O1 chembl_34 7.0 5.0 gram-positive +LTKVCURMXGAQFN-NRAANUMRSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc([C@@]4(C#N)[C@@H]5CNC[C@@H]54)nc3)c(F)c2)C(=O)O1 chembl_34 7.0 5.0 gram-positive +VNGVBGXOHPLNQW-FCQWJQKHSA-N N[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21 chembl_34 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NVXLWEGFPCKPDD-LZNNFJEDSA-N NC(=O)[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ABHZZYKQHXSLIO-NRAANUMRSA-N NC[C@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@@H]2CNC[C@@H]21 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KWLNMBRQHKBCMR-UHFFFAOYSA-N Cc1ccc(C(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])s2)cc1 chembl_34, spark 7.0 7.0 7.0 fungi +MZWACKSJWVJBNM-UHFFFAOYSA-N COc1ccc(C(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])s2)cc1 chembl_34, spark 7.0 7.0 7.0 fungi +CKBMBXBQDUSRHT-UHFFFAOYSA-N Cc1ccc(-n2cc(C(=O)c3ccccc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1 chembl_34, spark 7.0 7.0 7.0 fungi +PSXIHHPFXNYRCE-UHFFFAOYSA-N Cc1ccc(C(=O)c2cn(-c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])s2)cc1 chembl_34, spark 7.0 7.0 7.0 fungi +CGBWPYCVSBGLTP-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])s1 chembl_34, spark 7.0 7.0 7.0 fungi +XTXJSLAXWKELNY-UHFFFAOYSA-N Cc1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1 chembl_34, spark 7.0 7.0 7.0 fungi +YTJHVSRRUSWYOI-UHFFFAOYSA-N COc1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1 chembl_34, spark 7.0 7.0 7.0 fungi +JUHUVWFFHSAEHD-UHFFFAOYSA-N O=C(c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])s1 chembl_34, spark 7.0 7.0 7.0 fungi +ONAOAWNUJDLFJC-UHFFFAOYSA-N COc1ccc(-n2cc(C(=O)c3ccccc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1 chembl_34, spark 7.0 7.0 7.0 fungi +GOJWYBNSLLCHHM-UHFFFAOYSA-N COc1ccc(-n2cc(C(=O)c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])s3)n2)cc1 chembl_34, spark 7.0 7.0 7.0 fungi +IAIWVQXQOWNYOU-FPYGCLRLSA-N NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 chembl_34, spark 5.0 6.0 7.0 fungi +YNRCBOXEDICOIX-CLFYSBASSA-N NCCN(CCN)/[N+]([O-])=N/O chembl_34 3.0 fungi +OHUBVPQNFCHIBG-UHFFFAOYSA-N NCCCN(CCCN)N(O)N=O chembl_34 2.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +LPDYVLMKILCHDE-UHFFFAOYSA-N Cc1cc(-c2ccccc2)nc2ccccc12 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QLCUIAPCDGMPEI-UHFFFAOYSA-N Cc1cc(-c2ccncc2)nc2ccccc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KTDMTKZWKXFJHS-UHFFFAOYSA-N c1ccc2nc(-c3ccncc3)ccc2c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FSEXLNMNADBYJU-UHFFFAOYSA-N c1ccc(-c2ccc3ccccc3n2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FTTJROUNFXNASR-UHFFFAOYSA-N Cc1cc(-c2cccnc2)nc2ccc(Br)cc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AOAIQALLRKUNKH-ZTJYIHJESA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(N)n1)C(=O)O chembl_34 6.0 gram-negative +JIWYFUSLHWAVBE-NNJWLNHFSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(CCN)cc3)CS[C@H]12)c1nsc(N)n1)C(=O)O chembl_34 6.0 gram-negative +ONQLHIFFNMCMBG-FMBSSTMFSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(NC(=N)N)c3)CS[C@H]12)c1nsc(N)n1)C(=O)O chembl_34 6.0 gram-negative +WAPIATBLLWYACL-QDECCPLTSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(N)c3)CS[C@H]12)c1nsc(N)n1)C(=O)O chembl_34 6.0 gram-negative +YEXUQPGDHIQLLV-SARAIAIISA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4n3CCCN4)CS[C@H]12)c1nsc(N)n1)C(=O)O.O=S(=O)([O-])O chembl_34 6.0 gram-negative +CYPVPHIINHQXMG-RUBGNBDQSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4n3CCN4)CS[C@H]12)c1nsc(N)n1)C(=O)O.O=S(=O)([O-])O chembl_34 6.0 gram-negative +YCGNKWBAKCOIRA-XZFFQDRWSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCCF)CS[C@H]12)c1nsc(N)n1)C(=O)O chembl_34 6.0 gram-negative +CJBCAKPHYPGPCN-YJTPYROTSA-N Cn1c(N)cc[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 chembl_34 6.0 gram-negative +OEVMMUYVDUCNIA-QHIDJRCQSA-N Cn1c(N)c(NC(=O)CN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 chembl_34 6.0 gram-negative +QIFATDZJXFFQJS-WJIJFGBWSA-N Cn1c(N)c(/C=C/CN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 chembl_34 6.0 gram-negative +QDUIJCOKQCCXQY-HEOFFLBTSA-N CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1 chembl_34 6.0 gram-negative +OAKADZFXIYLMRX-FUXOATJMSA-N Cn1c(N)c(CNC(=N)N)c[n+]1CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3nsc(N)n3)[C@H]2SC1 chembl_34 6.0 gram-negative +ZURCFIJRQHMFCW-UHFFFAOYSA-N CN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 chembl_34 5.5 acid-fast +LTDCTLMHZPMQSC-UHFFFAOYSA-N O=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)nc1)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 acid-fast +XXSYNCSESBWKRD-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cn2)CC1 chembl_34 9.0 acid-fast +SVQRIWLBQKQXMP-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1 chembl_34 9.0 acid-fast +DLBNYKKBPLHYHK-UHFFFAOYSA-N O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 acid-fast +KCUQVOHMZNWECA-UHFFFAOYSA-N CCOC(=O)N1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 chembl_34 8.0 acid-fast +NXQUGNXEMQVUTM-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCC(Oc5ccc(C(F)(F)F)cc5)CC4)cc3)C2)o1 chembl_34 8.0 acid-fast +ADUUQHWJJFBXOO-UHFFFAOYSA-N O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 4.5 acid-fast +ZGMGSSRLZJYOKH-UHFFFAOYSA-N O=C(NCc1ccco1)c1ccc([N+](=O)[O-])o1 chembl_34 5.0 acid-fast +AZFFEXDVIRUWBM-UHFFFAOYSA-N COC(=O)NC(=O)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +YNXMIJVPYQYYNS-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCc2cc(N3CCN(Cc4ccccc4)CC3)ccc2C1 chembl_34 8.0 acid-fast +XKBUIMKMLLOEAL-UHFFFAOYSA-N O=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 acid-fast +WXKAAMRSRPBFPU-UHFFFAOYSA-N O=C(NCc1ccc(N2CCCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +URIPGDQXWTUCFR-UHFFFAOYSA-N NC1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)C1 chembl_34 6.0 acid-fast +XTONOOJINRUDPJ-UHFFFAOYSA-N CN1CCN(c2ccc3c(c2)CCN(C(=O)c2ccc([N+](=O)[O-])o2)C3)CC1 chembl_34 7.0 acid-fast +GPXTYYHYFQWXFK-UHFFFAOYSA-N O=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)c(F)c1)c1ccc([N+](=O)[O-])o1 chembl_34 5.5 acid-fast +ZJEGBBYGDWZXHH-UHFFFAOYSA-N O=C(NCc1ccc(N2CCN(CC3CC3)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 6.5 acid-fast +YMZPVCCKNHQHRZ-UHFFFAOYSA-N O=C(NCc1ccc(N2CCNCC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 acid-fast +BDSUHIDXJANYOY-UHFFFAOYSA-N O=C(NCc1cccc(N2CCN(Cc3ccccc3)CC2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 6.5 acid-fast +OFZSCUBRMRBITQ-UHFFFAOYSA-N CN1CCN(c2cccc(CNC(=O)c3ccc([N+](=O)[O-])o3)c2)CC1 chembl_34 6.0 acid-fast +SSILTTZVNWGAQO-UHFFFAOYSA-N CN1CCN(C2CCC(CNC(=O)C3CCC([N+](=O)[O-])O3)CC2)CC1.Cl chembl_34 4.0 acid-fast +ZTOUMZNDBOHTBT-UHFFFAOYSA-N O=C(Nc1cccc(N2CCN(Cc3ccccc3)CC2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 5.0 acid-fast +ORLMGKXNLDGPBF-UHFFFAOYSA-N CN1CCN(c2cccc(NC(=O)c3ccc([N+](=O)[O-])o3)c2)CC1 chembl_34 5.0 acid-fast +KPKFOXWAYVJNSJ-UHFFFAOYSA-N O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +RREMYBUOZONATG-UHFFFAOYSA-N COc1cccc(Nc2c(C(=O)O)cnc3c2cnn3-c2ccccc2)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FQYYSCPNTALLOP-UHFFFAOYSA-N O=C(O)c1cnc2c(cnn2-c2ccccc2)c1Nc1cccc(Br)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CDUMSMGLCGECCE-UHFFFAOYSA-N O=C(O)c1cnc2c(cnn2-c2ccccc2)c1Nc1cccc(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FXSVJSIAKNIGOC-UHFFFAOYSA-N O=C(O)c1cnc2c(cnn2-c2ccccc2)c1Nc1cccc(Cl)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KDOAJWFFACTQJC-UHFFFAOYSA-N Cc1cccc(Nc2c(C(=O)O)cnc3c2cnn3-c2ccccc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SVUCGCRWJFEINI-JPFFEORUSA-N CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +NSKZNTIRXGNUAA-KODGJLPZSA-N CN1C/C(=C\c2ccco2)C(=O)[C@]2(C1)[C@@H](c1ccco1)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HYSRHBDLYIHBNU-OSLXOWMESA-N CN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc13)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OOQDNOVGWKNLLN-KODGJLPZSA-N CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XBOUVPFQOBBKNS-XNTUJWMESA-N CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JFNDVKPPXZMKLX-MAQDMLFTSA-N CN1C/C(=C\c2cccc(F)c2)C(=O)[C@]2(C1)[C@@H](c1cccc(F)c1)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GUCPPTMXHWEDGC-IWIOTLIISA-N COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1OC)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FZKFEVNLPLZRKX-WPMCYZOZSA-N Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HYQVHLFXLIPSLC-RFZHLFMVSA-N CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +QCJBQWRNIHMECQ-DUNSEXALSA-N CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +FKVYUWBEARAXJY-IMQXWHGBSA-N COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)CN(C)[C@@]32C(=O)Nc3ccccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GPMWWERZJYJEOP-ROADIDSGSA-N Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@@]32C(=O)Nc3ccccc32)cc1 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +INHRIJUBCSNESZ-DUNSEXALSA-N CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +CZBDOCXDZYBOGB-FBXJHNGQSA-N CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)CN(C)[C@@]21C(=O)Nc2ccccc21 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +KJKWVGQLRSFJEL-XKYUPGDNSA-N CN1C/C(=C\c2ccco2)C(=O)[C@]2(C1)[C@@H](c1ccco1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +TVEPVCZMOPSVAH-IISLOYKTSA-N CN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc13)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NTDRWENDKFXZBA-XKYUPGDNSA-N CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NXERDFKKOBCFJZ-BUSHLRLPSA-N CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FHOODUZEJUFTHA-WXFBFYHLSA-N CN1C/C(=C\c2cccc(F)c2)C(=O)[C@]2(C1)[C@@H](c1cccc(F)c1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +CDOCJGWDLJDJOK-GTRVGHMISA-N COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1OC)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PPFSACSGDXHGKM-RMDWGPOASA-N Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +TXZRMQSEAHHKQN-NFUUXDJFSA-N CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SAZPOOODIYCHTC-JPAHBIMWSA-N CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +VQRVHKAHDJBKTH-XIHBTWGSSA-N COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@H](c2ccccc2)N[C@@]32C(=O)Nc3ccccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YCAQGIUZBOZZIT-FGGRXUJQSA-N Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@H](c2ccccc2)N[C@@]32C(=O)Nc3ccccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HSWGATQDTOHOPE-JPAHBIMWSA-N CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +FQCDHZNFVPNLOR-LMWDGFSMSA-N CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CMQURLTZPIFMDI-KGMUTJDBSA-N CN1C/C(=C\c2ccco2)C(=O)[C@]2(C1)[C@@H](c1ccco1)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IZDFHFJSMOZZGL-UBBFKQRLSA-N CN1C/C(=C\c2cccc3ccccc23)C(=O)[C@]2(C1)[C@@H](c1cccc3ccccc13)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HRLIWICWYOLOKI-KGMUTJDBSA-N CN1C/C(=C\c2cccs2)C(=O)[C@]2(C1)[C@@H](c1cccs1)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UPFPBFRLLWJJCT-BGHRTYBESA-N CN1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +QNCMQPQLLVNURQ-JVEWAAAVSA-N CN1C/C(=C\c2cccc(F)c2)C(=O)[C@]2(C1)[C@@H](c1cccc(F)c1)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QLJDASOPJLBJIO-BCMWNYSCSA-N COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1OC)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LNKKSTPPCSCVAQ-UBNCJOPISA-N Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 5.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QXIHRWNPYAGHKM-YWQCZCFRSA-N CN1C/C(=C\c2ccccc2Cl)C(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NIVPFXXGAZQOTH-BBDZAIBCSA-N CN1C/C(=C\c2ccc(F)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(F)cc1)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VCFSCQYMNYCWSN-SIGVBVTPSA-N COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)[C@@H]2CCCN2[C@@]32C(=O)Nc3ccccc32)cc1 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +ALVIURLPFUWOBS-NCHUXZCTSA-N Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCCN2[C@@]32C(=O)Nc3ccccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IBILHHFHRZSQRD-BBDZAIBCSA-N CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 chembl_34 4.5 [] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +YXJATCYBTQLMKH-UHFFFAOYSA-N Cc1cc(-c2ccncc2)nc2c(C(C)C)cccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CUSMUOSQTFOIQE-UHFFFAOYSA-N Cc1cc(-c2ccncc2)nc2c(C)cccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FSXQZMDPXMCIMO-UHFFFAOYSA-N COc1ccc2nc(-c3ccco3)ccc2c1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GQKQBCYAZVUHJX-UHFFFAOYSA-N Nc1cccc(-c2ccc3cc(Cl)ccc3n2)c1 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CGMFCRLSMYNYJO-UHFFFAOYSA-N c1ccc(-c2ccc3cc4c(cc3n2)OCO4)cc1 chembl_34 4.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +HUPXUOFLBBBWTP-UHFFFAOYSA-N Fc1ccc2nc(-c3ccccc3)ccc2c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ITPZZVLPTWDTNZ-UHFFFAOYSA-N Oc1ccc2nc(-c3ccccc3)ccc2c1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BMQIBXDNPUQJOC-UHFFFAOYSA-N CCc1ccc2nc(-c3ccccc3)ccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NMZURKQNORVXSV-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3)ccc2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XKLZIVIOZDNKEQ-CKIHNWHUSA-N CSC[S@@+]([O-])CC(CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O chembl_34 6.0 5.0 gram-positive +SPVYPLKURXLGGV-QHCPKHFHSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)CCc4cccnc4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CPYAZHZOZBYQTJ-RJOTYRNVSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C/CCCNC(=O)CCc3cccnc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VTJAEGYPAGKFFC-ORCPCFJVSA-N CC(=O)NC[C@H]1CN(c2ccc(/C=C/CCCNC(=O)/C=C/c3c(C)[nH]c(=O)[nH]c3=O)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DZZUOADJECPJCW-DAUFBTNHSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCCC(CNC(=O)/C=C/c4c(C)[nH]c(=O)[nH]c4=O)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FPQWTZFXYUIJHS-XTXLJPNXSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=O)/C=C/c4c(C)[nH]c(=O)[nH]c4=O)cc3)c(F)c2)C(=O)O1 chembl_34 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GBEKAZLXJWYWCL-XULFGZGLSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)[C@@H]2CCCN2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +FYXPTOQYPQJUJW-VIRRUWOXSA-N C[C@H](N)C(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ASPITVLFAVNIIA-IKISLTOHSA-N NCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +CJUABKKVEHQRHN-VGHFJYDCSA-N NCC[C@H](O)C(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KAZFXYISKBVNKZ-OYPFQQQRSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +LMBKFEHMBOFRQL-ZGJPQOQQSA-N CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 5.0 4.0 [] [] ['Carbohydrates'] gram-positive +RGLVYWXNXJIRHZ-NKGFNPOASA-N CCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +SZFHRTIVBKEACZ-SXHUIPEKSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(CNC(=O)[C@@H]3CCCN3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +WCDXWFAUPASXNK-OIOBPYHJSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(CNC(=O)C3CCNCC3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 4.75 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +BPPGAMNMKASGMQ-HLRJQOTCSA-N NCc1cn(C[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]2O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)nn1 chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QHAMLTBXCLQZIW-DGTWLMCNSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(C3CCCCN3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +RLOUNTHHJUNMGI-XYSAQBOFSA-N CNCc1cn(C[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]2O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)nn1 chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +VRDIIGZBYATNFF-NWWHRZAISA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(CNC(=O)c3cc(-c4ccccc4)nc4ccccc34)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +YWIGGBKMPKSTGG-OLWOVLHFSA-N CN(C)Cc1cn(C[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]2O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)nn1 chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +IBUUQNGKSYURAX-GWHSAGJVSA-N CCCCCCc1cn(C[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]2O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)nn1 chembl_34, spark 5.0 4.25 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +VWUXWQINPBUTIY-IPPMHEOLSA-N CC(=O)NCC1CN(Cc2cn(C[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)nn2)C(=O)O1 chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +IJMVUIADXWIKEV-USAWIWJXSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +GVJGEDDJTOXFPZ-ZCNWOXJVSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)[C@@H](N)CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +XBCWZVLUELTGED-CPDQJFKWSA-N NCCCC[C@H](N)C(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +WJWVQAQFPPLJOW-XTTLNOQSSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)CCC(=O)O)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +FYXPTOQYPQJUJW-VCBLMXITSA-N C[C@@H](N)C(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +GVJGEDDJTOXFPZ-KUWDNJIBSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)[C@H](N)CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +GBEKAZLXJWYWCL-YFBUJURRSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)[C@H]2CCCN2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +XBCWZVLUELTGED-AJYFOHNXSA-N NCCCC[C@@H](N)C(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 6.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +XZJWDZPSLSBSMW-XTTLNOQSSA-N NCC(=O)NCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +GKMXLBXTBUHLQK-WBAPHFFVSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)CCC(=O)NC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@@H]2O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 4.25 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +XHUXFKKMEODLKJ-QLVZYKFTSA-N COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@H](N(C)C)[C@@H]1N chembl_34 4.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FFGIBLYMAQEJFJ-UHFFFAOYSA-N COc1ccc2c(c1)c1c(C)c3cnccc3c(C)c1n2CCCN chembl_34 4.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SUSDGTMJKOGWSZ-UHFFFAOYSA-N COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UQNJZHXHUKQRIZ-NCELDCMTSA-N CCOC(=O)/C(C#N)=C1/SC(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)=C(N)N1c1ccccc1 chembl_34, spark 5.0 4.0 gram-positive +CPTXQCSLSBXHCA-UHFFFAOYSA-N Cc1c(NC(=O)c2sc(=S)n(-c3ccccc3)c2NC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FPFSRJBECLLZJP-UHFFFAOYSA-N Cc1c(NC(=O)c2sc(=S)n(-c3ccccc3)c2NC(=S)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C chembl_34, spark 5.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HYZPSGOIIFCYAL-UHFFFAOYSA-N Cc1c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2NC(=S)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MNFCEJMZJRFIGH-OLFWJLLRSA-N Cc1c(NC(=O)/C(C#N)=C2\SC=C(c3ccc(Cl)cc3)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 gram-positive +OOEZJSGKGWCEFF-NKFKGCMQSA-N Cc1c(NC(=O)/C(C#N)=C2\SCC(=O)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C chembl_34, spark 4.0 4.0 gram-positive +AACCHUCVRBYCHN-NKFKGCMQSA-N Cc1c(NC(=O)/C(C#N)=C2\SCC(=O)N2c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C chembl_34, spark 5.0 4.5 gram-positive +ONBGACWQMJLGFH-UHFFFAOYSA-N CC(=O)Nc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OYKCJQGDGJQANB-UHFFFAOYSA-N Cc1c(NC(=O)CSc2nnc(NC(=S)Nc3ccccc3)s2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RXQUMSOEIRIOSA-UHFFFAOYSA-N Cc1c(NC(=O)CSc2nnc(NC(=S)Nc3ccc(Cl)cc3)s2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SZUJDCYVYGIXAP-UHFFFAOYSA-N Cc1c(NC(=O)c2sc(=S)n(-c3ccccc3)c2N)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CBAWPVALUOMACZ-UHFFFAOYSA-N Cc1c(NC(=O)C2=C(N)N(c3ccccc3)C(=C(C#N)C#N)S2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 gram-positive +YXYFCDVSYWKYFV-UHFFFAOYSA-N Cc1c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2NC(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SEKMYFKQMDWPHA-OLFWJLLRSA-N Cc1c(NC(=O)/C(C#N)=C2\SC=C(c3ccc(Cl)cc3)N2c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 gram-positive +QJJFWMTXQGUPRR-UHFFFAOYSA-N CCOC(=O)Nc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AEBANJGVXHDSBP-UHFFFAOYSA-N Cc1c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2N)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WMKXZPYPHKWELT-UHFFFAOYSA-N Cc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QVUJSUQAVSPZCP-UHFFFAOYSA-N Cc1c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2NC(=S)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SCOLVYXCESBDCQ-OLFWJLLRSA-N Cc1c(NC(=O)/C(C#N)=C2\SC=C(c3ccc(Br)cc3)N2c2ccccc2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 gram-positive +SCGFWNINBXENQT-FMPFFZOVSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +MVUYPJALSSDCQB-WDNDQHEFSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +JGTMLLYSHFUESK-HRKMBZLVSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CCN(CC(C)C)CC3)N(C(C)=O)C2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +XFWLKISFKGKUTB-ZZOVXKQCSA-N CCCCCCCCCCCCCCCC(=O)N1C2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=NC12CCN(CC(C)C)CC2)C3=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +CIACVQOAEVNTQN-WDYMNXGNSA-N C=CCCCCCCCCC(=O)N1C2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=NC12CCN(CC(C)C)CC2)C3=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +HVQQNDMUDPTBRO-ZZKRMFRKSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 7.0 acid-fast +OOHRXSZHPBALNS-TZPUQHAISA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3[C@H]2O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 acid-fast +WDXSTPUXTMPWES-XGGSAYMRSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CC[N+]([O-])(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O chembl_34 6.0 acid-fast +MIIFJMZCYIGTGV-HWZKQDSUSA-N CN[C@H](Cc1cccc(CNN)c1)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O.O=C(O)C(F)(F)F chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZASLQBQXQZETIM-AVSZUURQSA-N CN[C@H](CCNN)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O.O=C(O)C(F)(F)F chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WWMDKYSOKLZVAC-QDJMQFEHSA-N CN[C@H](Cc1cccc(NN)c1)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O.O=C(O)C(F)(F)F chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WXEZRILWZJKJTJ-QDJMQFEHSA-N CN[C@H](Cc1cccc(NC(=N)N)c1)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O.O=C(O)C(F)(F)F chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QZDYOIADJTXRQG-FVDMYTKWSA-N CCNC(=O)Nc1cccc(C[C@@H](NC)C(=O)N[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)[C@H]2O)c1.O=C(O)C(F)(F)F chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FFKZBPIKIFPRRM-QDJMQFEHSA-N CN[C@H](Cc1cccc(N)c1)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O.O=C(O)C(F)(F)F chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OOESYLUXCUQIGZ-JDFXYPRSSA-N CN[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O)[C@H](C)O.O=C(O)C(F)(F)F chembl_34 3.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BZLKGQSQZBAZIW-XYTNARRBSA-N CN[C@H](COC(C)(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O.O=C(O)C(F)(F)F chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BUUVKFDXZLYGIB-CCJWMKGSSA-N CN[C@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O.O=C(O)C(F)(F)F chembl_34 3.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UMDCFAXPSHOHLV-HWZKQDSUSA-N CN[C@H](Cc1cccc(CN)c1)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O.O=C(O)C(F)(F)F chembl_34 3.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WWYUAEXOPXUVTJ-VWLOTQADSA-N CC1(C)C[C@@H](N(Cc2ccccc2)c2ccccc2)CCN1c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NZSPSDDRGMTEHM-UHFFFAOYSA-N C=CC1CC(=O)c2cc(Cl)ccc2O1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QJQVPZKXUBYAPP-UHFFFAOYSA-N C=CC1CC(=O)c2cc(Br)ccc2O1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LWLGIBDQAJYJPT-MBVJDXMJSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 chembl_34 4.0 ['Farnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +SZUCQBPOONKMTR-YUMYIRISSA-N CCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 chembl_34 5.0 [] [] [] acid-fast +RFSXWHDYRQVKKO-WCXIOVBPSA-N CCCCCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 chembl_34 4.0 [] [] [] acid-fast +CNZQEFWBFMZZJO-APIJFGDWSA-N CCCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 chembl_34 4.0 [] [] [] acid-fast +QKRFTZIHSDIQTE-FVCCEPFGSA-N CCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 chembl_34 3.0 [] [] [] acid-fast +XEXPEGIOIUFYJM-LZYBPNLTSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(I)cc1 chembl_34 5.0 gram-positive +LFGVZCBIUDJCDK-OQLLNIDSSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccccc1 chembl_34 5.0 gram-positive +BOCWYJZOBMKKDU-CXUHLZMHSA-N Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1 chembl_34 5.0 gram-positive +MWGQFZFSSOLIQV-LZYBPNLTSA-N Nc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1 chembl_34 5.0 gram-positive +KTKFTYMMRCXJLS-OVCLIPMQSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(O)cc1 chembl_34 5.0 gram-positive +FWWYITKERXPFCY-LZYBPNLTSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(F)cc1 chembl_34 5.0 gram-positive +JYJZXKNWHHDADK-RQZCQDPDSA-N N#Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PIANZJKWQWXBLK-CXUHLZMHSA-N COc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1 chembl_34 5.0 gram-positive +JUBDHJWPEKEMSE-LZYBPNLTSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(Cl)cc1 chembl_34 5.0 gram-positive +ICTATBHUOIZGJG-RQZCQDPDSA-N CC(=O)c1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1 chembl_34 5.0 gram-positive +WUNJWHYWLWGBGW-UFWORHAWSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(C(F)(F)F)cc1 chembl_34 5.0 gram-positive +RQDFVBHNXHXYRQ-LZYBPNLTSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(Br)cc1 chembl_34 5.0 gram-positive +QVWAWEAFJPZVFK-UHFFFAOYSA-N CC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)C1c1ccc(Cl)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OIODEYGULCNQIN-UHFFFAOYSA-N CC1C(=O)C(C)C(c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)C1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WBOYEBSUYQSLEW-UHFFFAOYSA-N COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +DNPQOVBVUMDZPW-UHFFFAOYSA-N CC1C(=O)C(C)C(c2ccccc2)N(C(=O)CN2CCN(C)CC2)C1c1ccccc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +NDOADIZTFOOQTN-UHFFFAOYSA-N Cc1ccc(C2C(C)C(=O)C(C)C(c3ccc(C)cc3)N2C(=O)CN2CCN(C)CC2)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XVFSJTAUHZXSRW-UHFFFAOYSA-N COc1ccc(C2CC(=O)C(C)C(c3ccc(OC)cc3)N2C(=O)CN2CCN(C)CC2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OHVAIXHVENNVJI-UHFFFAOYSA-N CCC1C(=O)CC(c2ccccc2)N(C(=O)CN2CCN(C)CC2)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RHAGDGBYHUBFSA-UHFFFAOYSA-N CC(C)C1C(=O)CC(c2ccccc2)N(C(=O)CN2CCN(C)CC2)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +JXTBNRSUDIFCMY-UHFFFAOYSA-N CC1C(=O)CC(c2ccccc2)N(C(=O)CN2CCN(C)CC2)C1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +KABGQMNIONMFQJ-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AJMULEAJBHKZFM-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IZHRLYSFXSHTCC-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCNCC3)cc2)C1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GXKDMDCCJVTPAR-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(C(=O)NC(C)C)CC3)cc2)C1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VXSTUEDTESKMCD-UHFFFAOYSA-N CCCNC(=O)N1CCN(c2ccc(C3CC(C(=O)OCC)=NO3)cc2)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DTWPXGRRKNOTEO-UHFFFAOYSA-N CCCCCCNC(=O)N1CCN(c2ccc(C3CC(C(=O)OCC)=NO3)cc2)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WECXPIHVHHNRFA-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(C(=O)Nc4ccccc4)CC3)cc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RCJKMGCGMHGNSK-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(C(=O)NCCc4ccccc4)CC3)cc2)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IKKUAHQTDZADJW-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(C(=O)OC)CC3)cc2)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JUOQVGOUZUDCGX-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(C(=O)OCC)CC3)cc2)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YXGWMNDKNFBAIA-UHFFFAOYSA-N C=CCOC(=O)N1CCN(c2ccc(C3CC(C(=O)OCC)=NO3)cc2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PCFHYMJNQRWJOS-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(C(=O)OCC(C)C)CC3)cc2)C1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XRKUNTCCAAACNA-UHFFFAOYSA-N CCCCOC(=O)N1CCN(c2ccc(C3CC(C(=O)OCC)=NO3)cc2)CC1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RHXISXRGOQBKAI-UHFFFAOYSA-N C=CCN1CCN(c2ccc(C3CC(C(=O)OCC)=NO3)cc2)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZGDPCQCVIIFZLB-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(CC4CC4)CC3)cc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NFUFTMONVPFNTO-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)cc2)C1 chembl_34 6.0 acid-fast +VZLQNHCGCBIYPB-UHFFFAOYSA-N COC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JSIGXYGNEILTGC-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(-c3ccccc3)cc2)C1 chembl_34 4.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] acid-fast +AKVSLEKXDOQBCW-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(-c3ccc(C=O)cc3)cc2)C1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GGWPYQSSGFGWGB-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(-c3ccc(OC)c(F)c3)cc2)C1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KVIGWXSVZWOMNJ-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(-c3ccco3)cc2)C1 chembl_34 5.0 [] [] [] acid-fast +ZLFQHUCKTGOUQV-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HPPKEZZPJZIOCZ-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(N3CCCCC3)cc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FHGPAOXPOKNPJW-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(-c3ncon3)cc2)C1 chembl_34 4.0 [] [] [] acid-fast +JWIQRRNSMAALPP-UHFFFAOYSA-N CCOC(=O)C1=NOC(c2ccc(-c3noc(-c4ccccc4)n3)cc2)C1 chembl_34 6.0 [] [] [] acid-fast +QXRKNXUKJQKFLK-UHFFFAOYSA-N NC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ANYZKDGGTMCURH-UHFFFAOYSA-M O=C([O-])C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1.[Li+] chembl_34 4.0 acid-fast +XJDBUINHZYJWEZ-UHFFFAOYSA-N CCCNC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MEDKDINGYXXOSJ-UHFFFAOYSA-N NNC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HCTDQJPYOXUIDO-UHFFFAOYSA-N Cc1nnc(C2=NOC(c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)C2)o1 chembl_34 4.0 [] [] [] acid-fast +JHJRGJMWYNAMQH-UHFFFAOYSA-N OCC1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CKIPBWVJLNBRGT-UHFFFAOYSA-N [N-]=[N+]=NCC1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 chembl_34 4.0 acid-fast +ZDWHNXUVGJNGPD-UHFFFAOYSA-N [N-]=[N+]=NCC1=NOC(c2ccc(N3CCOCC3)cc2)C1 chembl_34 4.0 acid-fast +HOLGEUXSWWPRIT-UHFFFAOYSA-N NCC1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LXSWURNDGSINFQ-UHFFFAOYSA-N Clc1ccc(OCOc2ccc(Cl)c3cccnc23)c2ncccc12 chembl_34 5.0 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +DAUAQNGYDSHRET-UHFFFAOYSA-N COc1ccc(C(=O)O)cc1OC chembl_34 5.0 5.0 5.0 ['Cinnamic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +BIGQPYZPEWAPBG-UHFFFAOYSA-N COC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +AYYNUGSDPRDVCH-UHFFFAOYSA-N CCOC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +XZFLUIAREMTFFB-UHFFFAOYSA-N CCCOC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +OFZYIRUQJKZFKA-UHFFFAOYSA-N COc1ccc(C(=O)OC(C)C)cc1OC chembl_34 5.0 5.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +VUJFMPZLHLGIEA-UHFFFAOYSA-N C=CCOC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Cinnamic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +ABBWKQQUUQIENF-UHFFFAOYSA-N CCCCOC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +WPUCCSHQGGQLDT-UHFFFAOYSA-N COc1ccc(C(=O)OCC(C)C)cc1OC chembl_34 5.0 5.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +WVINNNTVGJXIBN-UHFFFAOYSA-N COc1ccc(C(=O)OC(C)(C)C)cc1OC chembl_34 5.0 5.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +HEEUDLUAVHZIFU-UHFFFAOYSA-N CCCCCOC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +SWZPBJLTXVPAGU-UHFFFAOYSA-N COc1ccc(C(=O)OCCC(C)C)cc1OC chembl_34 5.0 5.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +YQDWGIAVYSVOTB-UHFFFAOYSA-N CCCCCCOC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +OVSUADRWVKYDEF-UHFFFAOYSA-N CCCCCCCOC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +HVTAZIAOMDFJFT-UHFFFAOYSA-N COc1ccc(C(=O)Oc2ccccc2)cc1OC chembl_34 5.0 5.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +ABVXFRKRJRBAHF-UHFFFAOYSA-N COc1ccc(C(=O)OCc2ccccc2)cc1OC chembl_34 5.0 5.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +OUHARPFRCLDZCC-UHFFFAOYSA-N COc1ccc(C(=O)Oc2cccc3cccnc23)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XNDZRGTVUVVHQT-UHFFFAOYSA-N COc1ccc(C(N)=O)cc1OC chembl_34 5.0 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +GFQRPXMWTUUBTN-UHFFFAOYSA-N CNC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +WSSLDBVWUSSAGE-UHFFFAOYSA-N COc1ccc(C(=O)N(C)C)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RZHREWGTKUEFOO-UHFFFAOYSA-N CCNC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IXLDZEGNMDSKHS-UHFFFAOYSA-N CCCNC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +JZGAGVGNHRUARI-UHFFFAOYSA-N COc1ccc(C(=O)NCCO)cc1OC chembl_34 5.0 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +YVOBCKOBLDQVMA-UHFFFAOYSA-N COc1ccc(C(=O)N(CCO)CCO)cc1OC chembl_34 5.0 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +MKWVXVLEKSXJMR-UHFFFAOYSA-N COc1ccc(C(=O)NCc2ccccc2)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BGHJPTFCAXYYSE-UHFFFAOYSA-N COc1ccc(C(=O)N2CCOCC2)cc1OC chembl_34 5.0 5.0 5.0 [] [] [] fungi +HJYZNJFFEPUIRG-UHFFFAOYSA-N COc1ccc(C(=O)N2CCCCC2)cc1OC chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +LJMQIGMMUZLDOC-UHFFFAOYSA-N COc1ccc(C(=O)NN)cc1OC chembl_34 5.0 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +GKGPOEMZGIABNE-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccccc2)cc1OC chembl_34 5.0 5.0 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IWUMYYACIJWYBI-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccccc2Cl)cc1OC chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OOGINWKKOKKSFT-UHFFFAOYSA-N COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZCGMPFHAZJNEOX-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1OC chembl_34 5.0 5.0 5.0 [] [] [] fungi +YWIWRFGJIXRTCB-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccccc2C)cc1OC chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZNCLJZRDKHESJK-UHFFFAOYSA-N COc1ccc(C(=O)Nc2cccc(C)c2)cc1OC chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RYBZOLBODXSSAV-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccc(C)cc2)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KYFUXHYXVSVYIS-UHFFFAOYSA-N COc1ccccc1NC(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZLSPBDKTIQZTKV-UHFFFAOYSA-N COc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WISTZTSQKCONMP-UHFFFAOYSA-N COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC chembl_34 5.0 5.0 5.0 fungi +HKTXPRZXZYVJMS-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC chembl_34 5.0 5.0 5.0 fungi +WQXSBRRDZQUPFG-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SBSDCTKTYINSMN-UHFFFAOYSA-N COc1ccc(C(=O)Nc2cccc(O)c2)cc1OC chembl_34 5.0 5.0 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GKWLLLGHRAPCSY-UHFFFAOYSA-N COc1nc2ccc(Br)cc2cc1C(c1ccccc1)n1ccnc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +JOUKASPIRNRVDU-UHFFFAOYSA-N COc1nc2ccc(Br)cc2cc1C(c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZWEGAVBSRSOVTL-UHFFFAOYSA-N COc1nc2ccc(Br)cc2cc1C(c1ccccc1)n1cccn1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QDWRBTASLIOGTQ-UHFFFAOYSA-N COc1nc2ccc(Br)cc2cc1C(Nc1ccc2oc(=O)ccc2c1)c1ccccc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +YRWWYUHAPONEDI-BAUKSVFGSA-N CCCC[C@@H]1C[C@H](C23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)CC2C=C(C(C)C)[C@@]34C(=O)O)O[C@H]1CN1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1 chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +VQONRFQUJPDYNB-SFHVURJKSA-N Fc1ccc([C@@H](c2cn(-c3ccccc3)nn2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +VQONRFQUJPDYNB-GOSISDBHSA-N Fc1ccc([C@H](c2cn(-c3ccccc3)nn2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +ZYFZNPJNFMILAX-SFHVURJKSA-N Brc1ccc([C@@H](c2cn(-c3ccccc3)nn2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +ZYFZNPJNFMILAX-GOSISDBHSA-N Brc1ccc([C@H](c2cn(-c3ccccc3)nn2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +TXRKZOVNENVGIF-IBGZPJMESA-N Fc1ccc([C@@H](c2cn(Cc3ccccc3)nn2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +TXRKZOVNENVGIF-LJQANCHMSA-N Fc1ccc([C@H](c2cn(Cc3ccccc3)nn2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +RYEQSVSDUVCWEO-IBGZPJMESA-N Clc1ccc(Cn2cc([C@H](c3ccc(Cl)cc3)n3ccnc3)nn2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +RYEQSVSDUVCWEO-LJQANCHMSA-N Clc1ccc(Cn2cc([C@@H](c3ccc(Cl)cc3)n3ccnc3)nn2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +GPBMJRVBBFCLPS-IBGZPJMESA-N Brc1ccc([C@@H](c2cn(Cc3ccccc3)nn2)n2ccnc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +GPBMJRVBBFCLPS-LJQANCHMSA-N Brc1ccc([C@H](c2cn(Cc3ccccc3)nn2)n2ccnc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +ATYLTSNQNAHAAO-SKCMEXBISA-N CCCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FZGRANVIJXMRJQ-KHZNASQGSA-N CCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CXLPHWFJPPZWNF-GYVWUNRSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QYWRQEFOTZQIGG-VXDFLQCWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WVBLGCBJQSYEPX-VXDFLQCWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XKULWKFVCJZMQE-XOABJNQJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GIJFWTKBIICFGQ-VXDFLQCWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LSTTZQLLMXXGGT-KHZNASQGSA-N CCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SSNGZWKBPVHADV-ZRUAJVRDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AEKNFLWUMXDSIR-LBKGAEIUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUJQFICLWCNUCO-LBKGAEIUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NLKZFNHEXSMMMR-GYVWUNRSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FXQZITHFXIIFJA-SKCMEXBISA-N CCCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GSAOAGMHMUVLPQ-LBKGAEIUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JEOVJJCAOSOVNL-ZRUAJVRDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccc(O)cc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LVLHTGJPIBVDTM-ZVBGSRNCSA-N O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1 chembl_34 4.0 [] [] [] gram-negative +FVJUELRQTOWYRY-ZVBGSRNCSA-N CC(C)(C)c1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1 chembl_34 4.0 [] [] [] gram-negative +LDEONHKKHKVPNL-GZIVZEMBSA-N O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(Br)ccc2c1 chembl_34 4.0 [] [] [] gram-negative +HKNUDJDAVYPTGD-NGYBGAFCSA-N O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VOWXAXNVAGLOGM-NGYBGAFCSA-N O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BHPSZHFOPFVKLN-VVAXDPKNSA-N O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XUIQHQAYNMKXCZ-YSURURNPSA-N O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2c(c1)Cc1ccccc1-2 chembl_34 4.0 [] [] [] gram-negative +MMOZDIILDMVCCF-ODCIPOBUSA-N O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1O chembl_34 4.0 [] [] ['Polyketides'] gram-negative +QITNYKPAIYQWMI-ODCIPOBUSA-N O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cc2ccccc2cc1O chembl_34 4.0 [] [] [] gram-negative +MYBCHHADPOJNDY-ODCIPOBUSA-N O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(O)ccc2c1 chembl_34 4.0 [] [] [] gram-negative +PMATZTZNYRCHOR-CGLBZJNRSA-N C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C chembl_34 6.0 ['Cyclic peptides', 'Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QJJXYPPXXYFBGM-LFZNUXCKSA-N C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC chembl_34 8.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +YXEDWXKXAROFJA-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(O)cc(O)c12 chembl_34 5.0 4.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WUKMMSZDFDDCED-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCBr)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BFOBKLDRWBKSSX-UHFFFAOYSA-N CCN(CC)CCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YAMWAJWMQQOKKW-UHFFFAOYSA-N CCCN(CCC)CCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IUTGKHMECZLWEC-UHFFFAOYSA-N CCCNCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QCHXBJUPMFEDAK-UHFFFAOYSA-N CCCCNCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FCAKZMIJHFHNRS-UHFFFAOYSA-N CC(C)CNCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 chembl_34 5.0 5.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DQNJKGQDPZHALZ-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNCCO)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YHRWUYXPYNMJBO-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNC3CCCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IVTZFBCLGOLHDY-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNC3CCCCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DCHVUWAZPJZXGR-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNCc3ccccc3)cc(O)c12 chembl_34 5.5 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VTLUWDHQZCNTAX-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNCc3ccc(F)cc3)cc(O)c12 chembl_34 6.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AURSPSAEXNSNJN-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCN3CCCCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LGWVRJNVEGULJE-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCN3CCOCC3)cc(O)c12 chembl_34 5.5 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZCOONTWDCNBIFT-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNCCN3CCOCC3)cc(O)c12 chembl_34 5.5 5.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DGBGMRLCANYRIR-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNCCCN3CCOCC3)cc(O)c12 chembl_34 6.0 5.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YYUPYUBWTXMPQJ-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCN3CCCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BUEXULWVTDEUQH-UHFFFAOYSA-N CN1CCN(CCOc2cc(O)c3c(=O)cc(-c4ccc5c(c4)OCCO5)oc3c2)CC1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MTPJRILQRKATEQ-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCN3CCNCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GIUVFWDLNFDKHT-PKSNHMFESA-N C=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@@H](C)CC)[C@@H]2C chembl_34 6.0 [] [] [] fungi +QMYILUYFNCCEPY-UHFFFAOYSA-N CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1O)O2 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LPEPZZAVFJPLNZ-UHFFFAOYSA-N CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O chembl_34, spark 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FLWKTILHZPCXDW-UHFFFAOYSA-N CC(C)=CCc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +GVZXZHWIIXHZOB-UHFFFAOYSA-N CCCCCCCCCCCC#CCCCCC(=O)O chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +IHVJOQPMHFEHNY-UHFFFAOYSA-N CCCCCCCCCCCCC#CCCCCC(=O)O chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +JFHNJVCGXRRDFC-GSRYTVDASA-N CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C/C(=O)[C@H](C)CC[C@H](O[C@@H]3O[C@H](C)C[C@H](O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HRYLQFBHBWLLLL-AHNJNIBGSA-N C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12 chembl_34 3.5 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +QTOXHNDSMJEJPL-IOLHTHRJSA-N CC1CC1C(C)CC(O)C(O)(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ZBIUJNBNGDFYLA-VBXQZNRSSA-N C=C(C(=O)CC(C)C1CC1C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +QHWSNPUNTSCHIE-UHFFFAOYSA-N COc1cccc(CCc2ccc(O)cc2)c1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +ZVJLZUWCAUTTBS-WAYWQWQTSA-N COc1cccc(/C=C\c2ccc(O)cc2)c1 chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +ZVJLZUWCAUTTBS-AATRIKPKSA-N COc1cccc(/C=C/c2ccc(O)cc2)c1 chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +PGAVPWXNOKXKIU-FXAWDEMLSA-N CC(C)c1c(O)ccc2c1C=C[C@H]1C(C)(C)CCC[C@]21C chembl_34 5.0 5.0 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KTESLAVYKYMODC-GQIGUUNPSA-N CC(C)c1c(O)ccc2c1[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C chembl_34 5.0 5.0 4.5 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KEZJULFFBNQVPA-LLGFUMIMSA-N CO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21 chembl_34 5.0 5.0 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KEZJULFFBNQVPA-XGHQBKJUSA-N CO[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21 chembl_34 5.0 6.0 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +DQQSNOMAPLESJP-SFYKDHMMSA-N CC(C)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c2O1 chembl_34 5.5 6.0 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +XNGIESBQQZJDTL-RIVOPQIESA-N O=C1NCCc2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PLSSEPIRACGCBO-PFFFPCNUSA-N C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)CC[C@@H]12 chembl_34 3.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +FKBUODICGDOIGB-PFFFPCNUSA-N C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 chembl_34 3.0 ['Eudesmane sesquiterpenoids', 'Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +KPUUXWUEEITCMH-VTBQRLAPSA-N COCCC/C(C)=C1\COC(CC(C)C)\C1=C/C1N=C2OC1COC(=O)[C@@H](CC(C)C)CC(=O)OC1C(OC(=O)C1(C)CO)/C(C)=C/Cc1ccc2[nH]1 chembl_34 6.5 ['Depsipeptides'] ['Oligopeptides'] ['Polyketides'] fungi +VENDSUCOZZAVBB-QNRRCFITSA-N CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@H]2C(=O)C(C(=O)C(C)C)=C(O)[C@H]1C2=O chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +HHWOKJDCJVESIF-GIPAHHNCSA-N C[C@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@]1(C)CCc1ccoc1 chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GTHQWTZYJQZCCN-FWIBNMFGSA-N CCCCCCCCCC[C@@H](C)CCC[C@@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)O)C2=O)O1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +QZBUWPVZSXDWSB-VXGBXAGGSA-N O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 chembl_34 8.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XLUAWXQORJEMBD-HTQZYQBOSA-N CC(C)[C@H]1NC(=O)[C@H]2CCCN2C1=O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZDACRNZBFJOLTC-IWSPIJDZSA-N CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C1=O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SZJNCZMRZAUNQT-RKDXNWHRSA-N CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C1=O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PYQJYHACQOBZLF-IJLUTSLNSA-N O=C1N[C@H](Cc2ccccc2)C(=O)N2C[C@H](O)C[C@H]12 chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UPOUGDHEEGKEGS-RKDXNWHRSA-N CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)NC1=O chembl_34 7.0 ['Dipeptides', 'Simple diketopiperazine alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QZBUWPVZSXDWSB-NWDGAFQWSA-N O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XLUAWXQORJEMBD-SFYZADRCSA-N CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C1=O chembl_34 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZDACRNZBFJOLTC-HLTSFMKQSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C1=O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SZJNCZMRZAUNQT-DTWKUNHWSA-N CC(C)C[C@@H]1NC(=O)[C@H]2CCCN2C1=O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QZBUWPVZSXDWSB-NEPJUHHUSA-N O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XLUAWXQORJEMBD-JGVFFNPUSA-N CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C1=O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZDACRNZBFJOLTC-HRDYMLBCSA-N CC[C@@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C1=O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SZJNCZMRZAUNQT-BDAKNGLRSA-N CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C1=O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QYFSHTYKVAOVJM-NXEZZACHSA-N CC(C)C[C@H]1NC(=O)[C@@H](Cc2cnc[nH]2)NC1=O chembl_34 7.0 ['Dipeptides', 'Imidazole alkaloids', 'Simple diketopiperazine alkaloids'] ['Histidine alkaloids', 'Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ICBQRENZQVXEPH-UHFFFAOYSA-N COc1cc(O)c(C(=O)CCCCc2ccccc2)c(O)c1 chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +MCFQVPWNIUZPJV-UHFFFAOYSA-N O=C(CCCCc1ccccc1)c1c(O)cccc1O chembl_34 5.0 ['Minor lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +IAWIPMBPDIXBBM-ORSKTOQHSA-N CCC(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@H](O)CC[C@H](C)[C@@]12C chembl_34 4.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +WCGUUGGRBIKTOS-GPOJBZKASA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34, spark 5.0 3.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QGJZLNKBHJESQX-FZFNOLFKSA-N C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34, spark 4.0 3.0 4.5 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +TXFPEBPIARQUIG-UHFFFAOYSA-N CC(=O)c1ccc(O)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FEVYLFPXBKQRPU-YZXFFQNQSA-N C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@H](O)CC[C@H](C)[C@@]12C chembl_34 4.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +QIUGSZAEYGGUPJ-UHFFFAOYSA-N CCC(C)C(=O)C(Cc1c[nH]c2ccccc12)OC(C)=O chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AWOMKVFSCPBMJX-UHFFFAOYSA-N CC(C)C(=O)C(O)Cc1c[nH]c2ccccc12 chembl_34 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GRVFODKSPHRUNC-UHFFFAOYSA-N CCC(C)C(=O)C(O)Cc1c[nH]c2ccccc12 chembl_34 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MNIVLQOKRHODTM-UHFFFAOYSA-N CC(=O)OC(Cc1c[nH]c2ccccc12)C(=O)C(C)C chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LJTSHVOWUZSNFP-UHFFFAOYSA-N Cc1ccc(-c2ccc(C#CCCOC(=O)CC(C)C)s2)s1 chembl_34 4.0 fungi +ABERUZRGTVCXIS-UHFFFAOYSA-N C=CC#Cc1ccc(-c2ccc(COC(=O)CC(C)C)s2)s1 chembl_34 4.0 [] [] [] fungi +GEHVGMHDXOHMSW-UHFFFAOYSA-N CCCCC(C)c1cc(O)c(CC)c(O)c1C=O chembl_34 5.0 4.0 [] [] ['Polyketides'] gram-positive +NQBPNNBFMBJPLW-XUIWWLCJSA-N O=C(NCCSSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O chembl_34 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LGKOUMVCHLOVHD-POAOKBCDSA-N O=C(NCCSSCCNC(=O)/C(Cc1cc(Br)c(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VVFUCWCIWIOTJW-QEYYFATHSA-N O=C(NCCSSCCNC(=O)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc3ccc(O)c(Br)c3)=N/O)cc(Br)c2O)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BMDMRPRGJZSKOI-BVNLDUDUSA-N CCC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O chembl_34 4.0 ['Merosesquiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +WTQWDNIIFGEBSZ-WGBDABJCSA-N C[C@H]1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1 chembl_34 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-negative +ZPJQIAIELUCBCV-UHFFFAOYSA-N CC(C)=CCc1c(O)cc2oc3c(O)ccc(CCC(C)(C)O)c3c(=O)c2c1O chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +VYIQDOVNWPEWRJ-JVQIYTTCSA-N CC(=O)O[C@@H]1OC=C2[C@@H](OC(C)=O)C[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]21 chembl_34 5.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] acid-fast +JPWPYTMXSXYUPG-QZPYEDBESA-N CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)C(C)(C)CCC1 chembl_34 5.0 ['Monocarbocyclic sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] fungi +PQYOPBRFUUEHRC-NIVXRMQLSA-N C1CCC[C@@H]2CCCN3CC[C@@H](CCCCCC[C@@H]4CCCN5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +PQYOPBRFUUEHRC-HCKQMYSWSA-N C1CCC[C@H]2CCCN3CC[C@@H](CCCCCC[C@@H]4CCCN5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +DAHFKODECRYGAQ-HKVPEBPQSA-N O[C@]12CCCCCC[C@@H]3CCN4CCC[C@@H](CCCCCC[C@@H]5CCN(CCC1)[C@H]2O5)[C@@H]4O3 chembl_34 4.0 ['Piperidine alkaloids', 'Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +DAHFKODECRYGAQ-WRRPKXNSSA-N O[C@]12CCCCCC[C@@H]3CCN4CCC[C@H](CCCCCC[C@@H]5CCN(CCC1)[C@H]2O5)[C@@H]4O3 chembl_34 5.0 ['Piperidine alkaloids', 'Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZHWPUQMDCMHHBR-CCKICRFUSA-N CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +QMQSJDGDSOBHKK-WVWQZMMTSA-N CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids', 'Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +ASADUZQNSFEIFO-UHFFFAOYSA-N CC(C)=CCc1c[nH]c2ccccc12 chembl_34 5.0 5.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CFIGHBKJMKQTBW-OAHLLOKOSA-N COc1ccc([C@H]2COc3c(ccc(O)c3CC=C(C)C)C2)c(O)c1 chembl_34 5.0 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RNQBLQALVMHBKH-UHFFFAOYSA-N O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KFOIHZFXWKXAHE-UHFFFAOYSA-N CCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c3c(c(C(=O)CC)c2O)OC(C)(C)C=C3)C1=O chembl_34 6.0 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +ZNHQGDRCJLCCSS-UHFFFAOYSA-N CC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)C1=O chembl_34 4.0 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +AVXBWZLPMWIFHX-UHFFFAOYSA-N CCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)C1=O chembl_34 4.5 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +CBIZWUUGEINUSE-UHFFFAOYSA-N CC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)C1=O chembl_34 6.0 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +DAHDQVYRQXIMBG-UHFFFAOYSA-N CCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)C1=O chembl_34 6.0 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +LJVUNJVGWMVCQH-GOSISDBHSA-N O=C1N[C@@H](c2c[nH]c3cc(Br)ccc23)CN=C1c1c[nH]c2cc(Br)ccc12 chembl_34 6.0 6.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +MYXLDFYXMNSXDR-GOSISDBHSA-N O=C1NC[C@H](c2c[nH]c3cc(Br)ccc23)N=C1c1c[nH]c2cc(Br)ccc12 chembl_34 6.0 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +AGYWAEBSOUKZJQ-NWDGAFQWSA-N CCCCCCCCC[C@@H](O)[C@H](C)N chembl_34 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] fungi +ZMNUDGJNLWIUAJ-BQYQJAHWSA-N C#CC#CC#C/C=C/C(=O)Nc1ccc(C(=O)O)cc1 chembl_34 7.5 5.0 [] [] [] gram-positive +NFWKVWVWBFBAOV-MISYRCLQSA-N CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 5.0 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WSKGRAGZAQRSED-SLFFLAALSA-N CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CO)CCC[C@]21C chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KVGUVNVWQKGXAA-ZRNYENFQSA-N C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)C1 chembl_34 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NKRZOAWZBYVTMB-KVJIRVJXSA-N C=C[C@]1(C)CCC2=C(CC[C@@H]3[C@](C)(OC(=O)CC(=O)O)CCC[C@@]23C)C1 chembl_34 5.0 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +TVHDZSRRHQKNEZ-STWDSKMCSA-N C=C[C@]1(C)CC=C2C(CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1 chembl_34 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YSFNIVKHYKBKHI-GKEPGTTFSA-N C=C[C@]1(C)CC=C2C(CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)C1 chembl_34 6.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BTAAEEJRNAVSQS-XJCCISBASA-N C=C[C@]1(C)CC=C2C(CC[C@@H]3[C@](C)(OC(=O)CC(=O)O)CCC[C@@]23C)C1 chembl_34 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WCGUUGGRBIKTOS-XHINXETDSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +WEPBGSIAWZTEJR-UHFFFAOYSA-N COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O chembl_34, spark 4.0 4.0 4.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DDKWTXSGQOKXGP-MFMCTBQISA-N CC(C)=CCc1cc(O)c(O)c(CC=C(C)C)c1[C@H]1Oc2c(CC=C(C)C)c(O)cc(O)c2C(=O)[C@@H]1O chembl_34 6.0 5.0 5.0 5.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KIDRHZIELMGIRW-AFPLUKJUSA-N COc1cc(OC)c2c(c1CC=C(C)C)O[C@H](c1c(CC=C(C)C)cc(OC)c(OC)c1CC=C(C)C)[C@@H](O)C2=O chembl_34 5.0 5.0 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LTEKIAJZJSEKRE-UHFFFAOYSA-N COc1cc(CC=C(C)C)c(-c2oc3c(CC=C(C)C)c(OC)cc(OC)c3c(=O)c2OC)c(CC=C(C)C)c1OC chembl_34 5.0 5.0 5.0 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JJESTABXHZLPPK-XDFJSJKPSA-N COc1cc(CC=C(C)C)c([C@H]2Oc3c(CC=C(C)C)c(OC)cc(O)c3C(=O)[C@@H]2O)c(CC=C(C)C)c1O chembl_34 5.0 5.0 5.0 5.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JJYTVPNJUZEOPO-UHFFFAOYSA-N CC(C)=CCc1cc(O)c(O)c(CC=C(C)C)c1-c1oc2c(CC=C(C)C)c(O)cc(O)c2c(=O)c1O chembl_34 5.0 5.0 5.0 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PIXAPMGONJHYEX-UHFFFAOYSA-N COc1cc(CC=C(C)C)c(-c2oc3c(CC=C(C)C)c(OC)cc(OC)c3c(=O)c2OCC(=O)c2ccccc2)c(CC=C(C)C)c1OC chembl_34 5.0 5.0 5.0 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DIHFZBKVRLYCFC-BZKUTMRRSA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@H](c1c(CC=C(C)C)cc(OC)c(OC)c1CC=C(C)C)[C@@H](O)C2=O chembl_34 5.0 5.0 5.0 5.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BTSBSVVWGQHNFB-UHFFFAOYSA-N COc1c(C)cc2c(C(C)C)cc(O)c3c2c1OC3=O chembl_34 4.0 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +XSUYKFNENYNSMG-UHFFFAOYSA-N COc1cc(C(C)C)c2cc(C)c(O)c3c2c1C(=O)O3 chembl_34 3.5 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +FJECUPOJMUFFHN-FKZOYECMSA-N C=C1C(CC2C[C@H](O)C=C2C)C(C)(C)C[C@H]1O chembl_34 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BQBQOPFBRCPZOA-NELGMTEASA-N C=C1C[C@@H](O)C=C(C)C2C1CC[C@@H](O)C2(C)C chembl_34 3.0 ['Caryophyllane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +SWIPEIJPNVNEPT-YJNKXOJESA-N C=C1CC[C@@H](O)[C@]2(C)CC[C@@](O)(C(C)C)C[C@@H]12 chembl_34 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +CKGNGZNSTIOFOY-APIJFGDWSA-N C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)C[C@@]12O chembl_34 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +SWIPEIJPNVNEPT-GBJTYRQASA-N C=C1CC[C@@H](O)[C@]2(C)CC[C@](O)(C(C)C)C[C@@H]12 chembl_34 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +KIEFQALNZCXSHH-ZEQKJWHPSA-N COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc(OC)c3O[C@@H]2CO)cc(OC)c1O chembl_34 6.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XFWZBMTTXLUWKW-YIUHCBHRSA-N CO[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)CCC[C@@]2(C)[C@@H]13 chembl_34 5.5 ['Nagilactone diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CADKOFRWMORBOD-CUBALJKWSA-N C[C@@]12CCC[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)[C@@H]23 chembl_34 4.5 ['Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PTNNCNNWQDJWHA-MQWZGVGHSA-N C[C@@]12CCC[C@]3(C)C4=CC(=O)O[C@@H](O)C4=C[C@@H](OC1=O)[C@@H]23 chembl_34 4.0 ['Nagilactone diterpenoids', 'Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +REINKLWVLCQOIC-IELLNMBKSA-N C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@H](CC[C@@H]21)[C@]1(C)O[C@H]31 chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VNKUJZXHKKCWCV-UHFFFAOYSA-N CC1=CC(=O)c2c(C)cc3oc(=O)c(C)c-3cc21 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +RVVIYIWBNNSAIQ-KRLXVYJHSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(C)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O chembl_34 4.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ZOCVOIBPLFDXFZ-HTLHVMMUSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CC=O)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O chembl_34 5.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +CUWDQBAYWDKQOB-QFYYYBSTSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3[C@H](O)C(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O chembl_34 5.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +CUWDQBAYWDKQOB-WUTJDDJVSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3[C@H](O)C(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O chembl_34 5.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +KESIQXYRXFIECZ-UNEHIJSCSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3[C@H](O)C(C)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O chembl_34 5.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +KBSBUGUKMIUBEE-WQYXQGCUSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O chembl_34 6.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +RVVIYIWBNNSAIQ-UFOUZLIMSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(C)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O chembl_34 4.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +NCXMLFZGDNKEPB-FFPOYIOWSA-N C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +VLLSMOKWYCNDEY-MLAGYPMBSA-N CC(=O)Oc1c(O)ccc(O)c1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C chembl_34, spark 4.0 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +IYYFMQHGUZBMKD-MLAGYPMBSA-N COc1c(O)cc(O)cc1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C chembl_34, spark 5.0 6.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +MZWQVUHXBWQZLY-MLAGYPMBSA-N CC(=O)Oc1c(O)cc(O)cc1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C chembl_34, spark 4.0 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +JGFQHGDOQGIOND-MLAGYPMBSA-N COc1ccc(O)c(O)c1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C chembl_34, spark 4.0 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +ZZHKBSPZAYQQQT-NHAYFPRASA-N CC1(C)[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)CO[C@@H](C1=CCOC1=O)C3 chembl_34 5.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +OCZNPNYYEDNTIA-ZCZREUOKSA-N COC(=O)/C(=C/C[C@H]1[C@]2(CO2)C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@@]21C)C1CO1 chembl_34 5.0 4.0 [] [] ['Terpenoids'] gram-positive +DQKIVJKTAXWJRV-LRFKXLDISA-N COC(=O)/C(=C/C[C@H]1[C@@]2(CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]31C)CO2)C1CO1 chembl_34 5.0 4.0 ['Labdane diterpenoids', 'Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OBGPEBYHGIUFBN-UHFFFAOYSA-N CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O chembl_34, spark 5.0 5.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UECWLXACMXYTFN-HVIKZBMUSA-N CCCCCCC/C=C\[C@H](O)C#CC#C/C=C\CO chembl_34 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +WTVDYUNSMHFLEA-UHFFFAOYSA-N CCOC1=C(C)C(=O)c2ccn3c(C)ncc3c2C1=O chembl_34, spark 5.0 5.5 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +QSZDTCGHFRXGFB-UHFFFAOYSA-N COc1cc2c(ccc3c(C)c(C)ccc32)cc1C(C)C chembl_34 7.0 6.0 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZMSKUQUFEKLXGK-UHFFFAOYSA-N Cc1ccc2c(ccc3cc(C(C)C)c(O)cc32)c1C chembl_34 6.0 5.0 6.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YJIHLYMLQOIPEU-UHFFFAOYSA-N COc1cc2c3c(ccc2c(C)c1C)C=C(C(C)C)C(=O)C3=O chembl_34 7.0 6.0 6.0 ['Secoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OVYJWDSHGYTZSE-UHFFFAOYSA-N Cc1c(O)cc2c3c(ccc2c1C)C=C(C(C)C)C(=O)C3=O chembl_34 5.0 6.0 ['Secoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +RUONQJYGQKYSSL-GTJPDFRWSA-N COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2O chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +KRHKKRFFQDNBIN-FATZIPQQSA-N COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O chembl_34 5.0 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ZBZPCFDHBJLKTD-SIDKUJJXSA-N C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@]2(O)C(=O)C1 chembl_34 5.0 5.0 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WUBBRNOQWQTFEX-UHFFFAOYSA-N Nc1ccc(C(=O)O)c(O)c1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +DGBICJRAEAUCGO-UHFFFAOYSA-N CSC(CC(=O)c1ccccc1N)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZQEIXNIJLIKNTD-UHFFFAOYSA-N COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC chembl_34 6.0 [] [] [] fungi +PRSOPHSUKXJKIM-CFBAGHHKSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)oc2ccccc2c1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DGXYXHBBMGOEMA-OSWOODOJSA-N CC(=O)OC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1c(O)c2ccccc2oc1=O chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +PRZMRWJYVMFGKC-QTUSMQKXSA-N C/C(=C\CC/C(C)=C/CC/C(C)=C/Cc1c(O)c2ccccc2oc1=O)CO chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FBZVXHXOMVZJCO-MHSWHVJLSA-N C/C(=C\CC/C(C)=C/Cc1c(O)c2ccccc2oc1=O)CC/C=C(\C)COC(=O)c1ccccc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +KNEQPJSDSYNUHP-YWKGGISCSA-N C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@H]12 chembl_34 5.0 5.0 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +SQFSKOYWJBQGKQ-UHFFFAOYSA-N COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 chembl_34 4.5 5.0 4.5 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BICYHGOZXYLJIO-XFKURJONSA-N C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@@H]3[C@@H](O)[C@H]12 chembl_34 4.5 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +CWVRJTMFETXNAD-JUHZACGLSA-N O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O chembl_34 5.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +SBHXYTNGIZCORC-ZDUSSCGKSA-N O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 chembl_34 3.5 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CXQWRCVTCMQVQX-LSDHHAIUSA-N O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O chembl_34 3.5 5.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +JGUZGNYPMHHYRK-UHFFFAOYSA-N COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YMNZWKHEJQGPIA-OBQKTHCVSA-N C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@H]12 chembl_34 5.0 5.0 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +XUTVRCGEUDNRBV-XFKURJONSA-N C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CCC(=C)[C@@H]3[C@@H](O)[C@H]12 chembl_34 5.0 5.0 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +BICYHGOZXYLJIO-JSXSYOHWSA-N C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](C(C)=CC[C@@H]3O)[C@@H](O)[C@H]12 chembl_34 4.5 4.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +RNIKQZXKWIZFHL-MASHWEEQSA-N C/C=C/CC[C@@H]1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1 chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +VDHJVLMLBFZNRU-ORQLPXSXSA-N C/C=C/CC[C@@H]1Cc2cc(O)c(C/C=C/C)c(O)c2C(=O)O1 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +UGJAEDFOKNAMQD-MQNTZWLQSA-N C=C[C@H](O)C#CC#CC/C=C\CCCCCCC chembl_34 6.0 5.0 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +QWCNQXNAFCBLLV-YWALDVPYSA-N C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC chembl_34, spark 5.0 5.0 5.0 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] fungi +CGMZKZLQZWZKJO-RCQSYPNMSA-N CCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)CC chembl_34 5.0 5.0 5.0 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] fungi +VVURZXYIXNNJCG-HAGSVXFXSA-N C=C[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCOC(C)=O chembl_34 4.5 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +SBFJUILRJBSVAL-HAGSVXFXSA-N CC[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCOC(C)=O chembl_34 4.5 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +KLAOKWJLUQKWIF-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O chembl_34 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IHFBPDAQLQOCBX-UHFFFAOYSA-N COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O chembl_34 4.0 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QEWSAPKRFOFQIU-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GLAAQZFBFGEBPS-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O chembl_34, spark 5.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ADICELGPGMRQFN-ZWGYXXSNSA-N C[C@H]1CC[C@H]2[C@H](C1)c1c(O)cc(/C=C/c3ccccc3O)cc1OC2(C)C chembl_34 6.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JKVLNGOHRKTVRI-XFKAJCMBSA-N C[C@@H]1C[C@@H]2c3c(O)cc(-c4cc5ccccc5o4)cc3OC(C)(C)[C@H]2C[C@H]1O chembl_34 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IJEYJQAPQVCFJK-FDJBNOADSA-N C=C(C)[C@H]1CC[C@H](C)C[C@@H]1c1c(O)cc(/C=C/c2ccccc2)cc1O chembl_34 6.0 4.5 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QZIGMIOMEWTNCH-VVNJCPJNSA-N C=C(C)[C@H]1CC[C@H](C)C[C@@H]1c1c(O)cc(/C=C/c2ccccc2O)cc1O chembl_34 5.0 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +UPLNMKNMLLBKKI-IPELMVKDSA-N C=C(C)[C@H]1CC[C@H](C)C[C@@H]1c1c(O)cc(-c2cc3ccccc3o2)cc1O chembl_34 5.0 5.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XYMOBPPDZDVIQE-WNYIVBKMSA-N O=C1CCCN2[C@@H]3[C@@]45CN6CCCC/C=C\CC[C@]3(C=C(c3nccc7c3[nH]c3ccccc37)[C@@H]4CC6)O[C@@]2(CC1)C5 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AMSNINGPDSUBHZ-FEPATLFLSA-N Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(CC6/C=C\CCCCN6[C@H]34)C5)nccc12 chembl_34 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CLKZPQNKNPCQGL-NZGBLPSWSA-N O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)C3CCN(CCCC/C=C\CC1)C[C@@]31C[C@]34CC[C@H](CCCN3[C@H]12)O4 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LTHULOBARTYAMF-ASQXKTFQSA-N O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)C1CC4)[C@H]23 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KYLZDBBEWRTKTG-YKHWCGIDSA-N O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(O)cccc56)C1CC4)[C@H]23 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +TZCSIFOYBLPUIF-OQONWLFBSA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC=O chembl_34, spark 5.0 5.0 5.0 3.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NOOLISFMXDJSKH-UHFFFAOYSA-N CC1CCC(C(C)C)C(O)C1 chembl_34 3.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +FUCYIEXQVQJBKY-ZFWWWQNUSA-N CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1 chembl_34 6.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +NPNUFJAVOOONJE-GFUGXAQUSA-N C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C chembl_34 4.5 ['Caryophyllane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +MOYAFQVGZZPNRA-UHFFFAOYSA-N CC1=CCC(=C(C)C)CC1 chembl_34 4.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +GRWFGVWFFZKLTI-UHFFFAOYSA-N CC1=CCC2CC1C2(C)C chembl_34 5.0 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +WTARULDDTDQWMU-UHFFFAOYSA-N C=C1CCC2CC1C2(C)C chembl_34, spark 5.0 5.0 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +BQOFWKZOCNGFEC-UHFFFAOYSA-N CC1=CCC2C(C1)C2(C)C chembl_34 4.0 ['Carane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +CRPUJAZIXJMDBK-DTWKUNHWSA-N C=C1[C@H]2CC[C@H](C2)C1(C)C chembl_34 5.0 ['Camphane monoterpenoids', 'Fenchane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +CRPUJAZIXJMDBK-BDAKNGLRSA-N C=C1[C@@H]2CC[C@@H](C2)C1(C)C chembl_34 5.0 ['Camphane monoterpenoids', 'Fenchane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +DSSYKIVIOFKYAU-XCBNKYQSSA-N CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 chembl_34 4.0 ['Camphane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +DTGKSKDOIYIVQL-UHFFFAOYSA-N CC1(C)C2CCC1(C)C(O)C2 chembl_34 4.0 ['Camphane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +LTUMRKDLVGQMJU-IUBLYSDUSA-N CC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C chembl_34 6.0 ['Fatty aldehydes', 'Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OJERVTGBPHDZJG-DHZHZOJOSA-N CC(=O)C/C=C(\C)CCC=C(C)C chembl_34 6.0 [] ['Fatty acyls'] ['Fatty acids'] gram-positive +VHVOLFRBFDOUSH-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)OCO2 chembl_34 4.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +SIKJAQJRHWYJAI-UHFFFAOYSA-N c1ccc2[nH]ccc2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RSWGJHLUYNHPMX-ONCXSQPRSA-N CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 chembl_34 5.0 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FUWUEFKEXZQKKA-UHFFFAOYSA-N CC(C)c1cccc(=O)c(O)c1 chembl_34 5.0 5.0 5.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +ZQDLBPGHPAIXKL-UHFFFAOYSA-N CCCCCCCCCCc1cccc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +URXCFPXNCPBEJA-UHFFFAOYSA-N CCCCCCCCc1cccc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GJBOYRMLZVRMDE-UHFFFAOYSA-N CCCCCc1cccc(O)c1C(=O)O chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +HCJMNOSIAGSZBM-UHFFFAOYSA-N Cc1cccc(O)c1C(=O)O chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +YGSDEFSMJLZEOE-UHFFFAOYSA-N O=C(O)c1ccccc1O chembl_34 3.0 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +QNVRIHYSUZMSGM-UHFFFAOYSA-N CCCCC(C)O chembl_34 3.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +GYSCXPVAKHVAAY-UHFFFAOYSA-N CCCCCCC(O)CC chembl_34 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +NMRPBPVERJPACX-UHFFFAOYSA-N CCCCCC(O)CC chembl_34 3.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +RZKSECIXORKHQS-UHFFFAOYSA-N CCCCC(O)CC chembl_34 3.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OZVSXKKOLMOAHF-RAUXBKROSA-N CCCCCc1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C chembl_34 5.0 ['Amphilectane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +HXPRVILAXUEVFC-YQQAZPJKSA-N CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c1ncoc21 chembl_34 5.0 ['Serrulatane and Biflorane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +HTRVXIUUWGLCAT-WMHQRMGPSA-N CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1ncoc31 chembl_34 5.5 ['Amphilectane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +REDVWPQXGVFYQX-AYQBYMDZSA-N C=C1C(=O)C2=C[C@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] acid-fast +SGVAXGGRQGLXKO-TUUMUHJWSA-N C=C1C(=O)[C@]23O[C@@H]2[C@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] acid-fast +WJAMERXGFWVGIW-NVQRBQOGSA-N C=C1C(=O)C2=C[C@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O chembl_34 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +URVNWRGNXHDYNR-HIFRSBDPSA-N C=C(CC[C@@H]1C(C)(C)CCC[C@]1(C)O)C(C)=O chembl_34 4.0 ['Cyclofarnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +KEXSMNABMQFSDY-DEIJXFBXSA-N CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3(C)C[C@H](O)C[C@@]2(C)[C@@H]13 chembl_34 3.0 ['Nagilactone diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +JOTPYRMNAYGVBN-TYQYQVCMSA-N CC(C)[C@H]1OC(=O)C=C2C13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)[C@@H](O)CC[C@@]2(C)[C@@H]13 chembl_34 4.0 4.0 ['Nagilactone diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +BJIOGJUNALELMI-ARJAWSKDSA-N C/C=C\c1ccc(O)c(OC)c1 chembl_34 3.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +NNWHUJCUHAELCL-SNAWJCMRSA-N C/C=C/c1ccc(OC)c(OC)c1 chembl_34 3.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +VASBMTKQLWDLDL-UHFFFAOYSA-N C=CCCOc1ccccc1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +HJWLCRVIBGQPNF-UHFFFAOYSA-N C=CCc1ccccc1 chembl_34 3.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +QROGIFZRVHSFLM-QHHAFSJGSA-N C/C=C/c1ccccc1 chembl_34 3.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +RKFAZBXYICVSKP-AATRIKPKSA-N C/C=C/c1cc(OC)c(OC)cc1OC chembl_34 4.0 3.0 [] [] ['Polyketides'] gram-positive +AFDXODALSZRGIH-QPJJXVBHSA-N COc1ccc(/C=C/C(=O)O)cc1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +FJKROLUGYXJWQN-UHFFFAOYSA-N O=C(O)c1ccc(O)cc1 chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +FVDRFBGMOWJEOR-UHFFFAOYSA-N CCCCCCCCCCCCCCC(C)O chembl_34 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +BRGJIIMZXMWMCC-UHFFFAOYSA-N CCCCCCCCCCCCC(C)O chembl_34 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +XSWSEQPWKOWORN-UHFFFAOYSA-N CCCCCCCCCCC(C)O chembl_34 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ACUZDYFTRHEKOS-UHFFFAOYSA-N CCCCCCCCC(C)O chembl_34 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +NGDNVOAEIVQRFH-UHFFFAOYSA-N CCCCCCCC(C)O chembl_34 3.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +SJWFXCIHNDVPSH-UHFFFAOYSA-N CCCCCCC(C)O chembl_34 3.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +CETWDUZRCINIHU-UHFFFAOYSA-N CCCCCC(C)O chembl_34 3.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +PDSNLYSELAIEBU-GUIRCDHDSA-N C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C chembl_34 5.0 ['Longifolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +XRONBWIVNVRBIF-UHFFFAOYSA-N CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +QHBNCVKMHIROBF-MXQGXVKFSA-N CCC[C@@H](NC(=O)C(O)C(C)CC)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)/C=C/c2coc(n2)[C@H](C)NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O chembl_34 4.5 ['Anabaenopeptins', 'Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NZZNQFNMUQEUQI-NZYAAZTHSA-N CCC(C)C(O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)/C=C/c2coc(n2)[C@H](C)NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O chembl_34 4.5 ['Anabaenopeptins', 'Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +AETOKBXKVBFSTR-VBRACAIISA-N CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/C(=O)N[C@@H]1CCCNC1=O chembl_34 4.5 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +WHZFYNOZQWGAQX-FHKHCFAMSA-N CC1=CC(=O)CC(C)(CC[C@]2(C)C(C)=CCC[C@H]2C)O1 chembl_34 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] fungi +ZVDZALYKOIJILQ-HDZMUBKSSA-N CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/C(=O)N[C@@H]1CCCCNC1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +DWBKNMQALHFQLC-YSLUMIJWSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC chembl_34 5.0 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DLTRTPLJAAMGPB-VHSXEESVSA-N CC#CC#CC#C[C@@H]1O[C@@H]1CO chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +DHOBWLDZMMCUPR-QBINLZOGSA-N C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C23OC3O1 chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +DWEOLLYPKQIHIN-JOAINMFFSA-N C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C2=CO1 chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +ALTFKBHIGVQJSX-RTJHIJBXSA-N CCCC[C@@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)OC(C)=O chembl_34 5.0 4.0 4.0 [] [] [] gram-positive +KXDJKKOPESVDBF-OFDAHSHWSA-N CCCC[C@H](OC(=O)CCl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O chembl_34 4.0 4.0 4.0 [] [] [] fungi +MORVXKHVGBWREP-UFHDJZAFSA-N CCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O chembl_34 4.0 4.0 3.0 [] [] [] gram-positive +ORQWRPPDEKYPHP-LZNONINNSA-N CCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O chembl_34 4.0 4.0 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +GDOLPJAUNWCIIU-GZWLCTRYSA-N CC(=O)O[C@H](/C=C\[C@H]1CC=CC(=O)O1)C[C@@H](OC(C)=O)[C@H](C)OC(C)=O chembl_34 4.0 [] [] [] gram-positive +DYWKRIWLCNEWRY-SHYGTOARSA-N CCCC[C@@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O chembl_34 4.5 [] [] [] gram-positive +ZBODODUGQIYKMF-MGTGEQGZSA-N CCCC[C@H](O)/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +DKKLHNXVRAMXCI-IIZLOWFNSA-N C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)O[C@H]1C[C@H](O[C@@H]2C(=O)C(NC(=O)OC)=C3/C(=C\CSSSSC)[C@]2(O)C#C/C=C\C#C[C@@H]3O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@@H](NC(C)C)CO2)O[C@@H](C)[C@H]1O chembl_34 9.0 7.0 gram-positive +MBYMHCHZLAJVRK-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +RVGILYCGIFAEPU-UVARLRKDSA-N C=CCC1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C chembl_34 4.0 4.0 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DRYDKQOPVBDZMQ-ZKHWAINJSA-N COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@@H]2O chembl_34 4.5 ['Anthraquinones and anthrones', 'Methyl xanthones'] ['Xanthones', 'Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QLDOUIZDLPGMQO-VWCDRPFISA-N Nc1nc([C@H](CCNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 chembl_34 5.5 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +VOGBZMFIZJPYAJ-PISXGGPESA-N Nc1nc([C@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 chembl_34 5.5 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +ZPPBXYMLLGMARQ-DOZZXWOPSA-N Nc1nc([C@@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 chembl_34 6.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +GJJKGKKNMPQKHM-WFEFGEHDSA-N Nc1nc([C@@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3[nH]cc(Br)c3Br)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 chembl_34 5.5 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +SFGZCXAQLPJJKC-WUYIMCQSSA-N Cl.Cl.Nc1ncc([C@H]2[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2c2cnc(N)[nH]2)[nH]1 chembl_34 5.0 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +HFPWHJMMBLRRMI-RIVGAVQESA-N Nc1nc([C@@H](c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 chembl_34 4.5 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +HVSCSPHJFJDZCZ-BARZBYPCSA-N Nc1nc(/C(=C/CNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 chembl_34 4.5 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +MXRBWEXRDANRHZ-VIFPVBQESA-N Nc1nc([C@H](CCNC(=O)c2cc(Br)c(Br)[nH]2)c2[nH]c(N)nc2CCCNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 chembl_34 4.5 4.0 ['Imidazole alkaloids', 'Polyamines'] ['Histidine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-positive +DMMLTRAQSJWUHT-KSYCPYKJSA-N Nc1nc([C@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)c[nH]1 chembl_34 5.0 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +ZPPBXYMLLGMARQ-FUXNSRLFSA-N Nc1nc([C@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1 chembl_34 5.0 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +DNQPQSFZLPZAIA-HHJICFAHSA-N Nc1nc([C@@H]2c3[nH]c(N)nc3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)c[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +YKINYXUSZLKEHU-ZPUQHVIOSA-N NC1=N/C(=N\CCS(=O)(=O)O)C(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)(c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)N1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +VDGOFNMYZYBUDT-YDRCMHEVSA-N COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1 chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] fungi +GFJIIANUHGTBCZ-VSDSSLSUSA-M COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)[O-])OC2=O)[C@@]3(OC(C)=O)CC1.[K+] chembl_34 6.0 fungi +MWYYLZRWWNBROW-BDZRSQQBSA-N CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)/C(C=O)=C\C[C@H]32)O1 chembl_34 5.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] fungi +AIUQKYDJHSRTBI-UHFFFAOYSA-N C=CC(C)(C)c1c(O)cc2oc3c(O)c(O)ccc3c(=O)c2c1O chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +RJRXEFUEAJKCQJ-UHFFFAOYSA-N CC(C)=CCc1c(O)cccc1C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O chembl_34 5.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +KIMDVVKVNNSHGZ-UHFFFAOYSA-N CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O chembl_34 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SPKHVSDLQSVOCD-UHFFFAOYSA-N CC(C)=CCc1cc(C(=O)c2cccc(O)c2CC=C(C)C)c(O)cc1O chembl_34 5.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +UMGNGSNVYJDUQS-UHFFFAOYSA-N CC1Oc2cc3oc4c(O)c(O)ccc4c(=O)c3c(O)c2C1(C)C chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +SUXKBSUPVSIJAI-UHFFFAOYSA-N CC(C)=CCc1c(O)cccc1C(=O)c1c(O)cc(O)c2c1OC(C)(C)C=C2 chembl_34 4.5 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +PPLJPJXZLUVDGT-UHFFFAOYSA-N COc1cc(O)c(C(=O)c2cccc(O)c2CC=C(C)C)c(O)c1 chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +NHNIESSJWQBRJW-UHFFFAOYSA-N CC1(C)C=Cc2c(cc3oc4c(O)cccc4c(=O)c3c2O)O1 chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +KDWXMIJUXUSUMZ-NXUSUMRGSA-N COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@H]3[C@H]4[C@@H](C[C@H]([C@H]1C#N)N4C)[C@@H]1OCCN1[C@@H]23 chembl_34 8.0 7.0 gram-positive +WTMKTMCADOSNBQ-YRNXTDPVSA-N COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@H]3[C@@H]4[C@@H](C[C@H]([C@H]1C#N)N4C)[C@H](C#N)N(CCO)[C@@H]23 chembl_34 7.0 6.5 gram-positive +UVAIYWZSCCGGSE-VNEJAINRSA-N COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@H]3[C@H]4N[C@H](C[C@H]4[C@@H]4OCCN4[C@@H]23)[C@H]1C#N chembl_34 7.0 6.5 ['Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +GNVMYASVHYRDQY-BHUZSFBASA-N O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccc(O)cc56)[C@@H]1CC4)[C@H]23 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FDTXAASVSUUWOT-GSXVTLMESA-N O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31CC/C=C\CCCCN[C@H]12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GTTZJRAWTCRMLB-LHZSHTANSA-N OC1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3 chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +QBYWKABDYAEEIS-VZMZVYMRSA-N O[C@@H]1CCCN2CC[C@@H]1O[C@@]13CC[C@@H](OC[C@]45CN6CCCC/C=C\CC[C@](O)(C=C(c7nccc8c7[nH]c7ccccc78)[C@@H]4CC6)[C@H]25)[C@@H](O)CCN1[C@@H]1[C@]2(CN4CCCC/C=C\CC[C@]1(O)C=C(c1nccc5c1[nH]c1ccccc15)[C@@H]2CC4)C3 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AQHDHZMKBBWVQD-MKYGIPPKSA-N [O-][n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3 chembl_34 5.0 acid-fast +VGYIUIBYSYNRNZ-ZDWSRKPSSA-N O=CC1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C\CCCCN4[C@H]12)C3 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +LKKQCDCZGYUJTA-UHFFFAOYSA-N CC1=Cc2c(c(C)cc3c2C(C)COC3(C)C)C(=O)C1=O chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +OUHOXIPLBJIWEG-UHFFFAOYSA-N COc1c(O)c(C=O)c2c(O)c(-c3c(C)cc4c(C(C)C)c(OC)c(O)c(C=O)c4c3O)c(C)cc2c1C(C)C chembl_34 6.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +QBKSWRVVCFFDOT-UHFFFAOYSA-N Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O chembl_34 5.0 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +RIWNMJBJRPCUBX-UHFFFAOYSA-N Cc1cc2c(C(C)C)ccc(C)c2cc1O chembl_34 6.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +SYWTYRLIJCHSLJ-UHFFFAOYSA-N CC1=C2OCC(C)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +LTOSSAVPMIKCBC-UHFFFAOYSA-N CC1=Cc2c(c(C)cc3c2C(C)CO3)C(=O)C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +YOBSVKZWAVNACF-KOLCDFICSA-N Cc1cc2c(c(O)c1O)[C@H](C)CC1=C2[C@@H](C)COC1(C)C chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +LBMJBUMOPKGEDQ-RWXDJMAFSA-N C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(C)N)C1(C)C chembl_34 5.0 5.0 ['Aromadendrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +LOFFATGNDCRNKI-YGUNZFGTSA-N Cc1cc(O)c2c(c1)C(=O)c1c(cc(C)c([C@H]3C[C@@H](O)C4=C(C(=O)C5=C(C4=O)[C@@H](O)CC[C@@H]5O)[C@H]3O)c1O)C2=O chembl_34 4.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +OSSGGGFRLPXFJV-RWXJKUMBSA-N C1=C2CCCC/C=C\C=C\CCN3CC[C@@H]4[C@H](CCCCCC/C=C\C=C/CCN(C2)C[C@H]14)C3 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +KQIQGAYZDZVMJV-JZYAIQKZSA-N CC(=O)OC[C@H]1O[C@@H](SCC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 6.0 [] [] [] acid-fast +YRZHXDJWJHPOQG-IFPLKCGESA-N CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(=O)NCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 5.0 [] [] [] acid-fast +ZFKNQTUHVDEZMT-FKUCSACXSA-N CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +ZFKNQTUHVDEZMT-ISOVRWNUSA-N CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +ZFKNQTUHVDEZMT-VYBDAUMLSA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(=O)(=O)CC(N)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 6.0 [] [] ['Carbohydrates'] acid-fast +QLRUWKFNMLTQJN-XEZLXBQYSA-N CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1S(=O)(=O)CC(N)=O chembl_34 5.0 [] [] [] acid-fast +QLRUWKFNMLTQJN-MGAJPHDKSA-N CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1S(=O)(=O)CC(N)=O chembl_34 5.0 [] [] [] acid-fast +QLRUWKFNMLTQJN-JHEVNIALSA-N CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1S(=O)(=O)CC(N)=O chembl_34 5.0 [] [] [] acid-fast +WQTSKSYGQJYDPF-CHUNWDLHSA-N CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 6.0 [] [] [] acid-fast +WQTSKSYGQJYDPF-JZYAIQKZSA-N CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 6.0 [] [] [] acid-fast +ZXNZWPXKFPLKEX-IFPLKCGESA-N CC(=O)OC[C@H]1O[C@@H](SCC(=O)NCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 5.0 [] [] [] acid-fast +INNDQGQLGJOSLB-VGCGRUFVSA-N CCCCCCCCCCCCNC(=O)CS[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 6.0 [] [] [] acid-fast +PLSZOXAUQRSDSI-MGAJPHDKSA-N CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](SCC(N)=O)OC[C@H]1OC(C)=O chembl_34 5.0 [] [] [] acid-fast +PLSZOXAUQRSDSI-JHEVNIALSA-N CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1SCC(N)=O chembl_34 5.0 [] [] [] acid-fast +KQIQGAYZDZVMJV-VMMWWAARSA-N CC(=O)OC[C@H]1O[C@@H](SCC(N)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 6.0 [] [] [] acid-fast +KQIQGAYZDZVMJV-CHUNWDLHSA-N CC(=O)OC[C@H]1O[C@@H](SCC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 6.0 [] [] [] acid-fast +JZRGFUZJIZSKTF-ALFLKXBZSA-N C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](OC(=O)CC(=O)O)C[C@@]2(C)O1 chembl_34 5.0 5.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PZBFTISSUXHRQM-ULDOEVFSSA-N CCCCCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1 chembl_34 3.0 3.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +OBTHICGFFLCLIW-OHDMIIDDSA-N C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(CC3CCCO3)CC2)O1)n1cc(C#Cc2cccc3ccccc23)nn1 chembl_34 4.0 gram-positive +FBKYGLLVPRSGNH-PDMAMLTQSA-N C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCC2CCCC2)nn1 chembl_34 3.0 4.0 fungi +OLRIYKCGKCPTSJ-YVRAMWNBSA-N Cc1cccc(NC(=O)OCC#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)N4CCN(CC5CCCO5)CC4)O3)nn2)c1 chembl_34 3.0 gram-positive +BWFSVTQVKLPNQC-SXBXJLEOSA-N CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1)CCCC chembl_34 3.5 4.0 fungi +JDPMYIKOHJTJDR-YXPKMTABSA-N CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3cccc(OC)c3OC)nn2)O1 chembl_34 3.0 fungi +WMFYTCWETSTMNN-NDOBWZISSA-N CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(CC4CCCO4)CC3)O2)nn1)CCCC chembl_34 3.0 gram-positive +GYUNJLKCZUVGTC-KZKYLIHBSA-N CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNC(=O)Nc3cccc(C)c3)nn2)O1 chembl_34 3.0 gram-positive +OVVBSKHYARCKLZ-QKENHZOPSA-N C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCN(C)CCc2ccccc2)nn1 chembl_34 4.0 3.0 gram-positive +JGUOELLUMBYFMC-DOLKKZEKSA-N CCOC(=O)C#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N3CCN(CC4CCCO4)CC3)O2)nn1 chembl_34 4.0 3.5 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +LPWIQQNUDNEOTP-HLVTXSBBSA-N C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(CC3CCCO3)CC2)O1)n1cc(C#Cc2ccc(-c3ccccc3)cc2)nn1 chembl_34 3.0 gram-positive +YKYYDTUYTPRZMS-DFUZUDJXSA-N C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(CC3CCCO3)CC2)O1)n1cc(C#Cc2ccc(C(F)(F)F)cc2)nn1 chembl_34 3.0 gram-positive +JLULSQWEXLKVJD-DDFZGCTMSA-N C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCN(CC3CCCO3)CC2)O1)n1cc(C#CCOc2cccc(-c3ccccc3)c2)nn1 chembl_34 3.5 4.0 fungi +IAOFELBZYDALIN-UHFFFAOYSA-N C=CCNC(=O)C(C)(C)C(O)CCCCc1ccccc1 chembl_34 2.0 3.0 [] [] [] gram-negative +YSFDTLGVPLFRNN-RLCSYUECSA-N C/C(=C/C=C/c1ccccc1)C(O)C(C)(C)C(N)=O chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GZDJZZVBDHTVHK-CCEZHUSRSA-N C=CCNC(=O)C(C)(C)C(O)c1ccccc1/C=C/c1ccccc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MHAHJIOUYCWVQO-UHFFFAOYSA-N C=CCNC(=O)C(C)(C)C(O)CCCCCCC chembl_34 3.0 [] [] [] gram-negative +CHMHOZNVHTWRQV-UHFFFAOYSA-N CC(C)(C(=O)NCc1ccccc1)C(O)c1ccccc1 chembl_34 3.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +SFKYSWWVKDKMII-UHFFFAOYSA-N Cc1ccc(C2=Nc3ccccc3SC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZPEIMTDSQAKGNT-UHFFFAOYSA-N CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 chembl_34 4.0 4.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XCFOUWIQQZERET-UHFFFAOYSA-N O=S1(=O)C=C(c2ccc(Cl)cc2)Nc2ccccc21 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NINBGMPLKBORFM-UHFFFAOYSA-N O=S1(=O)C=C(c2ccccc2)Nc2ccccc21 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OUKULVHRQDUFNL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nc3cc(C(F)(F)F)ccc3SC2)cc1 chembl_34 4.0 gram-positive +ULEBCRGEKVRIAM-UHFFFAOYSA-N COc1ccc(C2=Nc3cc(C(F)(F)F)ccc3SC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XCHRFIULFQLDBK-UHFFFAOYSA-N FC(F)(F)c1ccc2c(c1)N=C(c1ccccc1)CS2 chembl_34 4.0 [] [] [] gram-positive +SKSVYGCBQBBNSP-UHFFFAOYSA-N CCCOc1ccc(C2=Nc3ccccc3SC2)cc1 chembl_34 4.0 [] [] [] gram-positive +RKDPYJHQLWJRGW-UHFFFAOYSA-N Fc1ccc(C2=Nc3ccccc3SC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VTPDDJYLLHQQIW-UHFFFAOYSA-N COc1cc(C2=Nc3ccccc3SC2)cc(OC)c1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VYRODTWQGTZOFJ-UHFFFAOYSA-N COc1ccc(C2=Nc3ccccc3SC2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KDZUNSHZFWHSNH-UHFFFAOYSA-N COc1cccc(C2=Nc3ccccc3SC2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GKSOEAMTCORTLG-UHFFFAOYSA-N COc1ccccc1C1=Nc2ccccc2SC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PZKFLUZJJAMIDB-UHFFFAOYSA-N Clc1ccc(C2=Nc3ccccc3SC2)cc1 chembl_34 4.0 [] [] [] gram-positive +VNGATVVXBMMXIB-NSHDSACASA-N COC(=O)c1cc2c(c(OC)c1)O[C@H](C(C)(C)O)C2 chembl_34 4.0 [] [] [] acid-fast +KFBCTNNQFGONHB-UHFFFAOYSA-N COc1c2ccoc2nc2c(OC)cccc12 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PVSYYGYNHFDMLQ-UHFFFAOYSA-N COc1cc(CCCO)cc2ccoc12 chembl_34 4.0 ['Furocoumarins', 'Neolignans'] ['Coumarins', 'Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +IUYQXZUODYUOIG-IHVVCDCBSA-N COc1cc(/C=C/C=O)cc2c1O[C@H](C(C)(C)O)C2 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NUDFRBZTZPJINC-IYNGYCSASA-N COC(=O)/C=C/c1ccc2c(c1)C[C@@H](C(C)(C)O)O2 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +DERXCFWNEUEYDO-NSCUHMNNSA-N COc1cc(/C=C/C=O)cc2ccoc12 chembl_34 4.0 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +YBVSCPJHKCDOLA-GSDHBNRESA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c(C(C)(C)C)[nH]c2c(C(C)(C)C)cc(C(C)(C)C)cc12)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34, spark 6.0 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MLPKGIWIMKQFNQ-UHFFFAOYSA-N c1ccc(OC(CCn2ccnc2)c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CBDBSPZGZUNFQH-UHFFFAOYSA-N Clc1ccc(C(CCn2ccnc2)Oc2cc(Cl)cc(Cl)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LIRMYKNXSKJNPS-UHFFFAOYSA-N Clc1ccc(C(CCn2ccnc2)Oc2c(Cl)cccc2Cl)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +VLYIUHXNZRTVBU-UHFFFAOYSA-N CC(C)(C)c1ccc(OC(CCn2ccnc2)c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CASHJYAPTPNWCS-UHFFFAOYSA-N CC(C)c1ccc(OC(CCn2ccnc2)c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KSLFZSFKLYRNIU-UHFFFAOYSA-N CCc1ccc(OC(CCn2ccnc2)c2ccc(Cl)cc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RZZQWNYDNUYYFB-UHFFFAOYSA-N Cc1ccc(OC(CCn2ccnc2)c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AZGVHXKCDAYGAE-UHFFFAOYSA-N Clc1ccc(OC(CCn2ccnc2)c2ccc(Cl)cc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ZJTSOMWIPOVHII-UHFFFAOYSA-N Clc1ccc(C(CCn2ccnc2)Oc2ccccc2Cl)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +CTRZCHIMRCQCPV-UHFFFAOYSA-N Clc1ccc(C(CCn2ccnc2)Oc2ccccc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DRVACNOTUXVALF-UHFFFAOYSA-N Clc1cc(Cl)cc(OC(CCn2ccnc2)c2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QZKOIPFCBAJYAI-UHFFFAOYSA-N Clc1cccc(Cl)c1OC(CCn1ccnc1)c1ccccc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SRWNOCJTGKIJFL-UHFFFAOYSA-N Cc1ccc(OC(CCn2ccnc2)c2ccc(Cl)cc2)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YIXQBZCBUWGEFF-UHFFFAOYSA-N Clc1ccc(C(OCCn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O chembl_34 4.0 fungi +MKLXQAMBAFWUTL-UHFFFAOYSA-N Clc1ccc(C(OCCn2ccnc2)c2ccccc2)c(Cl)c1.O=[N+]([O-])O chembl_34 5.0 fungi +ANLHHYUINIEQJZ-UHFFFAOYSA-N O=[N+]([O-])O.c1ccc(C(OCCn2ccnc2)c2ccccc2)cc1 chembl_34 4.0 fungi +ZCFKVBOCLRCONJ-UHFFFAOYSA-N Clc1ccc(C(CCn2ccnc2)OCc2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SMMCZMNOWZVODM-UHFFFAOYSA-N OC(CCn1ccnc1)(c1ccccc1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BHLFIQPEMVZLPO-UHFFFAOYSA-N Cc1ccc(OC(CCCCn2ccnc2)c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KBNCKPRDWIIYJU-UHFFFAOYSA-N Cc1ccc(OC(CCCn2ccnc2)c2ccc(Cl)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ABSDUJJVZAVKOL-UHFFFAOYSA-N Cc1ccc(OC(Cn2ccnc2)c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SPKBVDIVCYEUDB-VXJHISKFSA-N CC(C)CC(NC(=O)[C@@H](O)[C@@H](O)C1CCCO1)C1Cc2cccc(O)c2C(=O)O1 chembl_34 5.0 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OHLKJNUNPSYJEE-INFLTFPSSA-N C[C@H]1OC(=O)CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]1NC(=O)Cc1ccccc1 chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Indole diketopiperazine alkaloids (L-Trp, L-Trp)'] ['Oligopeptides', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CSAQBTXLVSYVNH-UHFFFAOYSA-N Clc1ccc(OC(CCn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DPVQFZNKGQNGAJ-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2ccc(C)cc2C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +TUKCDTHIERMZLR-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2ccc(Cl)cc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JPUYHIJAMFRHGL-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2ccc(C)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NPASPCHISNRFLG-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2cc(Cl)cc(Cl)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PXFNHVSJTAUZLR-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2c(Cl)cccc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZRRUWKALMQNRMO-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2ccc(C(C)(C)C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KVQWSAAUMHUOKQ-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2ccc(C(C)C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +MDBSWRMRWMBEDO-UHFFFAOYSA-N CCc1ccc(OC(CCn2ccnc2)c2ccc(C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BENZUTZXPHHDNV-UHFFFAOYSA-N Cc1ccc(OC(CCn2ccnc2)c2ccc(C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FZNOCGAENRTENG-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QDCVYIKRAWPFEA-UHFFFAOYSA-N Cc1ccc(C(CCn2ccnc2)Oc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UCOKDVFXFIVZRO-UHFFFAOYSA-N Fc1ccc(C(CCn2ccnc2)Oc2cc(Cl)cc(Cl)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SRNJMXQTCVGLOQ-UHFFFAOYSA-N Fc1ccc(C(CCn2ccnc2)Oc2c(Cl)cccc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JWSSNEAKZRPZFZ-UHFFFAOYSA-N Cc1ccc(OC(CCn2ccnc2)c2ccc(F)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MLUPFDACPSZZHR-UHFFFAOYSA-N Fc1ccc(C(CCn2ccnc2)Oc2ccccc2)cc1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +OLAZLMCPTXXFLF-UHFFFAOYSA-N Clc1ccc(C(OCCn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LBVMLZNGEKRVIV-UHFFFAOYSA-N Cc1ccc(C(CCn2cncn2)Oc2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GREPPBPIJKKROZ-UHFFFAOYSA-N Clc1ccc(C(CCn2cncn2)Oc2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +AQPOQSMEPNVCNL-UHFFFAOYSA-N Clc1ccc(OC(CCn2cncn2)c2ccccc2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +OIBCXMKASWTFQZ-YKAIXMTBSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +TXQJQQFSZZXWBI-KHCOJAJISA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]1OC(=O)[C@@H](C)CC)[C@H]2O chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +NIWJOMXGCMYTST-LVWHWYSVSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +JFUPYRTZBHJNLX-DPRLMCIYSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]1OC(=O)[C@@H](C)CC)[C@H]2O chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +MKGGCMNXVOUKHJ-QLFFLOGESA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ILGNQAPGSQWUQR-DDZPFQSLSA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)[C@@H](C)CC)O[C@@H]1C chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DWBKNMQALHFQLC-OOTTVHSPSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC chembl_34 5.0 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +UQQYVCLEAYOHDN-VVROIFTPSA-N CC(C)=CCC/C(C)=C/C=C/C(=O)N1CCCCC1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MXXWOMGUGJBKIW-YPCIICBESA-N O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 chembl_34 4.0 3.0 3.0 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +SGTNSNPWRIOYBX-UHFFFAOYSA-N COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC chembl_34 5.0 5.0 gram-positive +QRYRORQUOLYVBU-VBKZILBWSA-N CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HRIPFVVCOUJGFL-RIYZIHGNSA-N COc1ccccc1NC(=O)/C=C/CC(C)CCC=C(C)C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PXEVDNRWIIDXTQ-XYOKQWHBSA-N CC(C)=CCCC(C)C/C=C/C(=O)N1CCCCC1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +FLHRPNBBSAXUED-KATGWBAQSA-N CCCCCCCCNC(=O)/C=C/C=C(\C)CCC=C(C)C chembl_34 5.5 [] [] ['Terpenoids'] gram-positive +PRAFHJXYUSJJMW-GAXWWZFMSA-N CC(C)=CCC/C(C)=C/C=C/C(=O)NCc1ccccc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +YINISWUPQMNCLY-RIYZIHGNSA-N CC(C)=CCCC(C)C/C=C/C(=O)NCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IHAPHFBUSDTCTK-PPIKXHHKSA-N CC(C)=CCC/C(C)=C/C=C/C(=O)N(C(C)C)C(C)C chembl_34 5.5 [] [] ['Terpenoids'] gram-positive +YKKGESPRLDWLIK-BDHXRYBTSA-N COc1ccccc1NC(=O)/C=C/C=C(\C)CCC=C(C)C chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +DYDZAFPFZIJXKB-YWIVNKPASA-N CC(C)=CCC/C(C)=C/C=C/C(=O)NC[C@@H](N)CCO chembl_34 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DYDZAFPFZIJXKB-WPOLDJQQSA-N CC(C)=CCC/C(C)=C/C=C/C(=O)NC[C@H](N)CCO chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +QELFRBYSVVMKBN-CWRCUQLCSA-N C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)N1CCCCC1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +AGXAGCLFURPFTO-KCWLVHILSA-N CCCCCCCCNC(=O)/C=C/CC(C)CC/C=C(\C)C=O chembl_34 5.0 [] [] [] gram-positive +DKLBFWAYUSFHMU-LTKARIHFSA-N C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NCc1ccccc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +SWOYHJVLHHQRGQ-MBZASZPWSA-N COc1ccccc1NC(=O)/C=C/CC(C)CC/C=C(\C)C=O chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +LAXVRCZIWYRAKL-GDIAMCNSSA-N C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)N(C(C)C)C(C)C chembl_34 5.5 [] [] ['Terpenoids'] gram-positive +QRTBWRPXUZOPJH-CLKWWHDKSA-N C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NC[C@H](N)CCO chembl_34 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +AISDLKYQNFVSMV-NMTKSAFWSA-N CCCCCCCCNC(=O)/C=C/C=C(\C)CC/C=C(\C)C=O chembl_34 6.0 [] [] [] gram-positive +LCRFNNFXXDNMOV-UHFFFAOYSA-N CSSc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 gram-positive +CYCCSKIFVSDDGS-UHFFFAOYSA-N CCC(C)SSc1ccccc1[N+](=O)[O-] chembl_34 4.0 gram-positive +HHCCWNDAAQOCOO-UHFFFAOYSA-N CC(C)SSc1ccccc1[N+](=O)[O-] chembl_34 4.0 gram-positive +FVLNDXYCARGDPU-UHFFFAOYSA-N CCSSc1ccccc1[N+](=O)[O-] chembl_34 5.0 gram-positive +HHAASJBQVUGCCN-UHFFFAOYSA-N CSSc1ccccc1[N+](=O)[O-] chembl_34 5.0 gram-positive +CVYSTWUMAXIHKE-UHFFFAOYSA-N CCC(C)SSc1cccc([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +LJWOSJJWCFRAMS-UHFFFAOYSA-N CCSSc1cccc([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +MQRKPRIHAWHTPE-UHFFFAOYSA-N CSSc1cccc([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +VVHQKIDVKZPHIO-UHFFFAOYSA-N CCCCSSc1ccc([N+](=O)[O-])cc1 chembl_34 6.0 4.0 gram-positive +MCAXAGLIAWLNHZ-UHFFFAOYSA-N CCCSSc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.0 gram-positive +NSXFEBFNCDACCP-UHFFFAOYSA-N CCC(C)SSc1ccc([N+](=O)[O-])cc1 chembl_34 6.0 4.0 gram-positive +YQBWYGMLHOCJFS-UHFFFAOYSA-N CCSSc1ccc([N+](=O)[O-])cc1 chembl_34 6.0 5.0 gram-positive +DWRFEJLRWVVQJK-UHFFFAOYSA-N CC(C)SSc1cccc([N+](=O)[O-])c1 chembl_34 5.5 gram-positive +UHXNWGUMFCXFSF-UHFFFAOYSA-N CSSCCc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-positive +CETNGMORPRCBAL-UHFFFAOYSA-N CSSCc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-positive +GQTUIGPLDJXOLS-UHFFFAOYSA-N CC(C)SSc1ccc([N+](=O)[O-])cc1 chembl_34 7.0 4.0 gram-positive +HTVAGPUQOOAAEN-XNXVHQMYSA-N COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCCC(C)C(O)C(=O)C=C(C)C)c1 chembl_34 5.5 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +DDLNEFCPSLEGBF-XNXVHQMYSA-N COc1cc(C)c(O)c(C/C=C(\C)CC(O)/C=C(\C)CCCC(C)C(=O)C(O)C=C(C)C)c1 chembl_34 6.0 [] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +HBKSTRSDLUAESY-XNXVHQMYSA-N COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCCC(C)C(=O)C(O)C=C(C)C)c1 chembl_34 5.0 [] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +HBKSTRSDLUAESY-PKVUCGNLSA-N COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(/C)CCCC(C)C(=O)C(O)C=C(C)C)c1 chembl_34 6.0 [] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +INDVLXYUCBVVKW-PXBBAZSNSA-N C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 4.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +ZGCGMYXRXTYHNJ-RVHZRYLBSA-N C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 5.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +WVNZHZSFXZXOCK-BHUYIRAGSA-N CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +DAZOMMYHPADYCA-BSPNSOLCSA-N CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 5.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +YFFIGAINEQISSL-DQGOXJFYSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +NKOZTHRZWCLNID-NORHEYGISA-N CC(C)[C@@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +OTROTVUTUCVHOR-RBDOFFOFSA-N CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids', 'Ergostane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +FBBXOWQBMFRXRO-PGGDNBTOSA-N CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C)CCC/C(C)=C/Cc1cc(O)ccc1O chembl_34 5.0 5.0 [] ['Meroterpenoids'] ['Terpenoids'] gram-positive +KSPFWIJQADGODS-NHDYRKAGSA-M C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+] chembl_34 5.0 4.5 gram-positive +MWESFEYZPAHLCJ-NHDYRKAGSA-M CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+] chembl_34 4.5 4.5 gram-positive +PGXCZDFDIRBXDW-NHDYRKAGSA-N CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)O)[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.CN(C)C(=N)N chembl_34 4.5 4.5 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XONTXHTUOFUFOL-STUMESSYSA-N CN(C)C(=N)N.C[C@@H]1CCC2=C(CCCC2(C)C)[C@@]1(C)CC[C@H](CCCc1ccoc1)COS(=O)(=O)O chembl_34 4.0 5.0 ['Halimane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +XQHUNCZWANSTLT-IEPCCHDWSA-N C=C1CCC[C@@H]2[C@@](C)(CC[C@H](CCCc3ccoc3)COS(=O)(=O)O)[C@H](C)CC[C@]12C.CN(C)C(=N)N chembl_34 5.0 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JZGZECHOWXMGIW-XZBXZNDTSA-N CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/CCC(CCCc1ccoc1)COS(=O)(=O)O.CN(C)C(=N)N chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +KOIUZIOZKSAIBY-UHFFFAOYSA-N COc1c(N2CCN(C(=O)OCOC(=O)CCC(P(=O)(O)O)P(=O)(O)O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SSHHARHEFHVFQW-UHFFFAOYSA-N COc1c(N2CCN(CCC(=O)c3ccc(OCCCC(P(=O)(O)O)P(=O)(O)O)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MBWJDMZGWTXUNL-DEGFPJNESA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)CN(CCCCc4ccccc4)C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PXGSJQUETURQRD-QCHNKSBASA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)CN(CCCCc4ccccc4)CC[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IYJNQKBHAIKCKV-AMPLTUIVSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(CCCCc4ccccc4)CC[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RORIJLQRAAWORO-ZUCZYMHSSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)CN(CCCCc4ccccc4)CCCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JWGMLWNFJSYLAC-ARTUBGLFSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(CCCCc4ccccc4)CCCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UAAWDZSTKWKFJO-GUYYALABSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)CN(CCCCc4ccccc4)CCC[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ALUOWIIPYBMYLT-QKCOIURFSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(CCCCc4ccccc4)CCC[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HNIJKVKQAKMONP-JJRAYZODSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(CCCCc4ccccc4)/C=C/CC(C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MMCNUGKZMLCANL-DEGFPJNESA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)CN(CCCCc4ccccc4)C[C@@H](C)NC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IYLWHFALNHKQGJ-NXJVYMSRSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)CN(CCCCc4ccccc4)CCNC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OYGQYVVNPCDLID-ZUCZYMHSSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)CN(CCCCc4ccccc4)CCN(C)C(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MEHWPPXNSFQPSI-ZUCZYMHSSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)CN(C)CCN(CCCCc4ccccc4)C(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QURTZOLNSMMCGF-RVKJNWABSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(CCCCc4ccccc4)CCC(C)NC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OXAVRHVPZGIBBL-ZUCZYMHSSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)CN(CCCCc4ccccc4)CCCNC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GFOWQIQODXKNDK-ARTUBGLFSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(CCCCc4ccccc4)CCCNC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QBVFUARZTWMNBK-SMDPOBQISA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(CCCCc4ccccc4)CCCCNC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KHBDUOOLNSGPFV-KSWGDCCCSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(CCCc4ccnc5ccccc45)CCCNC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DBEGZJPASACMIT-OOGHRHHWSA-N CCC(=O)O[C@@H]1CC(=O)NCCCN(CCCc2ccnc3ccccc23)C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +REWLDWQMHTVDGU-VCHXWIEVSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(CCCc4ccnc5ccccc45)CC[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(C)=O chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FPBNLMCKNALYLR-SOSQKNOASA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC(C/C=C/c4ccnc5ccccc45)NC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YJXYPDHAKHMPFJ-DCAIZGQVSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC(/C=C/Cc4ccnc5ccccc45)NC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LOVJESLKGWKVDQ-USSWMJPKSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC(CCCc4ccnc5ccccc45)NC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KZTOKHZEWIRPPD-FBZRHWAZSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC(C/C=C/c4cnc5ccccc5c4)NC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BQPXVXDTLCBMSK-QQCNMCGGSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC(CCCc4cnc5ccccc5c4)NC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IZDNNMNUYXOPHI-ORGYXHMQSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CC(/C=C/Cc4cnc5ccccc5c4)CCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +IZDNNMNUYXOPHI-GGCSREOPSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CC(/C=C\Cc4cnc5ccccc5c4)CCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BQLIIPRXENFLQT-JGUFEAAOSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CC(/C=C/Cc4ccnc5ccccc45)CCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BQLIIPRXENFLQT-IPGZMZFZSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CC(/C=C\Cc4ccnc5ccccc45)CCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WANQACPMBVSKFU-RWSVFTQYSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CC(CCCc4ccnc5ccccc45)CCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ANFXXADWRQLTDK-FAPNCLCCSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CC(/C=C/Cc4ccc5ncccc5c4)CCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NPKBYWVBPCSUMX-JDRBGZEPSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CC(/C=C/Cc4cccc5cccnc45)CCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@]1(C)O chembl_34 7.0 5.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DEFIDHGLMKNUCN-RMKNXTFCSA-N COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)cc1 chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FAGUUNKYRMNYCA-FNORWQNLSA-N COc1cc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1OC chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DJUDWUHRZBILKP-CSKARUKUSA-N COc1ccc(C(=O)/C=C/c2ccccc2)cc1OC chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HRNFCBLCRKYODN-VQHVLOKHSA-N COc1ccc(C(=O)/C=C/c2ccccc2O)cc1OC chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ISGSWXSTBYVYNO-DHZHZOJOSA-N COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(OC)c2OC(C)=O)cc1 chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YNWJZTCCYCJWLV-SOFGYWHQSA-N COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1 chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IQVPXZBBDANYTN-ZSBYDYETSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CC(/C=C/Cc4cncc5ccccc45)CCOC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.5 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JSZSFNZVEFCNCD-UEJPXQCPSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@@H](C/C=C/c4ccnc5ccccc45)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JSZSFNZVEFCNCD-IJADDHEFSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4ccnc5ccccc45)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UWGCQGNXDRPZAA-UVPRCHNYSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@@H](CCCc4ccnc5ccccc45)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UWGCQGNXDRPZAA-DFNKFAMESA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](CCCc4ccnc5ccccc45)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.5 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PDFYLZFQZVFFTL-RBRVSDPMSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4ccccc4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WXLMSMQXDOGKHM-AJEKKXTNSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cccnc4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WHQXATKQUFCSED-NMLOMVEISA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cccc5ccccc45)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FHRCBZBVTCSMKK-HBMYUJNJSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4ccc5ccccc5c4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZSRCQFQEZLGTHW-MMQYCZACSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cnc5ccccc5c4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.5 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JECQNNQRGCGNRT-FABPYCDSSA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](CCCc4cnc5ccccc5c4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.5 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BDOOHNIGIUYHPF-KNQHQIGISA-N CCOC(=O)[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4ccc5ncccc5c4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DWXWDQHNTFZXDW-MDZDMXLPSA-N COc1ccccc1/C=C/C(=O)c1cc(OC)c(OC)cc1OC chembl_34, spark 3.5 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OVVOSAVDBDYEGF-CMDGGOBGSA-N COc1ccc(C(=O)/C=C/c2c(OC)cc(OC)c(OC)c2OC)cc1OC chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DGUGLZYULGVSIZ-DHZHZOJOSA-N CC(C)=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1 chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SFXYAAFUXNWNQF-BJMVGYQFSA-N CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1 chembl_34, spark 3.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CHWWSUSAPRACBZ-FMIVXFBMSA-N CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccccc2)c1O chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DUWPGRAKHMEPCM-IZZDOVSWSA-N CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O chembl_34, spark 5.0 5.0 5.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HMGRVRIPKPTWTO-JLHYYAGUSA-N COc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1CC=C(C)C chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FRHHKUFRFZSBSJ-FMIVXFBMSA-N COc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1CC=C(C)C chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BSZIQUPVMMRZJV-DHZHZOJOSA-N COc1ccc(C(=O)/C=C/c2cccc(O)c2)c(O)c1CC=C(C)C chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XDKYBPGIBVMHHB-KPKJPENVSA-N COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C chembl_34, spark 5.5 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BISGBLYAQXFMLX-MDWZMJQESA-N COc1ccc(/C=C/C(=O)c2ccc(OC)c(CC=C(C)C)c2O)cc1 chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YSAADTLTARDXMX-PUMZSIOPSA-N CC(C)=CCC/C(C)=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c1O chembl_34, spark 5.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LRSMBOSQWGHYCW-OAEBONLZSA-N CC(C)=CCC/C(C)=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O chembl_34, spark 5.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LYPURLGLYLCBSU-VMPITWQZSA-N CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)cc3)c(O)cc2O1 chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UEXPKLJRGIWQBF-CSKARUKUSA-N CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2O)O1 chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IQHPDUUSMBMDGN-WEVVVXLNSA-N CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 chembl_34, spark 4.5 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KVXNRZVPNCKCNO-CMDGGOBGSA-N CC1(C)C=Cc2cc(C(=O)/C=C/c3ccccc3)c(O)cc2O1 chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WSEGRADBFAKNHQ-NYYWCZLTSA-N COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1 chembl_34, spark 4.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QYBJSUYYMXLWIU-UHFFFAOYSA-N O=C(CCc1ccccc1O)c1ccccc1 chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LTTDXFSWATXBFZ-UHFFFAOYSA-N COc1cc(OC)c(C(=O)CCc2ccc3c(c2)OCO3)cc1OC chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BGVVUMWXETXLSP-UHFFFAOYSA-N COc1cc(C(=O)CCc2ccccc2)c(OC)c(CC=C(C)C)c1OC chembl_34, spark 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VGEREEWJJVICBM-UHFFFAOYSA-N O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O chembl_34, spark 4.0 3.75 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BNHOHSPTEFULFZ-BQYQJAHWSA-N COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(OC)c(OC)cc1OC chembl_34, spark 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HDXVSZWKIHQDES-LFYBBSHMSA-N COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 chembl_34, spark 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WZFFHMQWIUMJKN-GOSISDBHSA-N O=C(C(=O)N1CCN(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NCDOVYKGQWDVDV-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccccc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LUXGABXGZNFILN-SFHVURJKSA-N O=C(C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GERGZNFXJBKRFV-INIZCTEOSA-N O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KKYMXCUPWQPTCX-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4cn(C)c5ccccc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GNVNJGOHKROCCN-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c(C)[nH]c5ccccc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VAEGNSPCQXLSOD-IBGZPJMESA-N COc1ccc2[nH]cc(C(=O)C(=O)N3CCN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)CC3)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CTGVKABJBNZZJC-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ncccc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UZGMUWOZKSJNIQ-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc([N+](=O)[O-])cc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +KZTGOSCLTNNDNX-INIZCTEOSA-N O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C(Cl)Cl)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IATWWVPECGLNRO-IBGZPJMESA-N O=C(C(=O)N1CCN(c2ccc(N3C[C@H](CNC(=O)C4CC4)OC3=O)cc2F)CC1)c1c[nH]c2ccc(Br)cc12 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZCPEYOHRMSPAM-KRWDZBQOSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SQULZPFKAFQYEC-KRWDZBQOSA-N COC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRKBEHVXUDYVNF-SFHVURJKSA-N CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DTADBBOPEYBYFS-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VIMBWQXKNRQNHX-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(C#N)cc45)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +LPGAAUZJQIRAAG-CAYKKMKNSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@]6(C)OC(C)N(C)[C@@H]6[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GYOHFSLEKIIJMU-UMNFMQIXSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4c5c6c(cccc6n4O)COC(=O)[C@@H](O[C@H]4C[C@]6(C)OCN(C)[C@@H]6[C@H](C)O4)[C@H]2OC5)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VWVHVKRPKVSIDU-UHFFFAOYSA-N CCOC(=O)c1sc(N)c(C(=O)NN)c1C chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +RSGJICOLPNNPGD-UHFFFAOYSA-N CCC1=C(C)C(C(=O)n2nc(C)cc2C)C(N)(C(=O)O)S1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +NPIIFQIFMVWIDS-UHFFFAOYSA-N CCOC(=O)c1sc(N)c(C(=O)N2NC(=O)CC2=O)c1C chembl_34 5.0 5.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +XXKZFVBZXPHXRF-UHFFFAOYSA-N CCOC(=O)c1sc(N)c(C(=O)NNC=O)c1C chembl_34 4.0 4.5 4.0 [] [] ['Amino acids and Peptides'] gram-negative +DSAAXKNXXOMQNQ-UHFFFAOYSA-N CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C chembl_34 5.0 5.0 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +CXBRHOAOLFTBPG-UHFFFAOYSA-N CCOC(=O)c1sc2nc(C)n(N)c(=O)c2c1C chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QBODJRTVQZIHMH-DJKKODMXSA-N CCOC(=O)c1sc(N)c(C(=O)N/N=C/c2ccc(OC)cc2)c1C chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PCJUWTVHSALLEP-UHFFFAOYSA-N CCOC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BSASVGAZZJZYRL-UHFFFAOYSA-N CCOC(=O)c1sc(N)c(C(=O)NNC(N)=S)c1C chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KYIJEHUQUXIGPL-UHFFFAOYSA-N CCOC(=O)c1sc(N)c(C(=O)NNc2nc(C)cs2)c1C chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FJIIRCPFXKGJOU-CJPYPILESA-N C[C@]1(/C=C2/C=C\CCCCC2)SC(=O)C=C1O chembl_34 4.0 [] [] [] gram-negative +FJIIRCPFXKGJOU-QOZCWEHESA-N C[C@@]1(/C=C2/C=C\CCCCC2)SC(=O)C=C1O chembl_34 4.0 [] [] [] gram-negative +DZTAZMBSUSMJMI-SAEDCSPUSA-N CC1=C(O)[C@](C)(/C=C2/C=C\CCCCC2)SC1=O chembl_34 4.0 [] [] [] gram-negative +DZTAZMBSUSMJMI-VQYYSKTNSA-N CC1=C(O)[C@@](C)(/C=C2/C=C\CCCCC2)SC1=O chembl_34 4.0 [] [] [] gram-negative +XSYMWOHTDXWJTK-IDAOPKMISA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 4.0 4.5 4.5 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] fungi +HVDNBYQPTTUVJD-SIUIXZIGSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 4.0 [] [] ['Terpenoids'] gram-negative +VHZNHNNAVBJBOE-RZJVVPDQSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 4.0 5.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +HHSFLPLPZOMDJY-ZZJUEMPHSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 4.0 4.5 4.5 [] [] ['Terpenoids'] fungi +ORJUFFWHQSMCPV-UHFFFAOYSA-N CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CCC4(C)C3CC(O)C12C chembl_34 5.0 4.0 [] [] ['Terpenoids'] gram-negative +SKAOAABHLJDTKV-UDXBEHQKSA-N C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 4.5 4.5 [] [] ['Terpenoids'] fungi +WDIWXARPOKITQN-KUWTXIGVSA-N CC(=O)OCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 4.5 4.0 [] [] ['Terpenoids'] gram-negative +FPKLYRASRFAZLW-UHFFFAOYSA-N CC(=O)OCCCC(C)C1CCC2C3C(OC(C)=O)CC4CC(NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CCC4(C)C3CC(O)C12C chembl_34 4.0 5.0 4.0 [] [] ['Terpenoids'] gram-negative +LCHZLYBVLSTZHO-HAVQNGBESA-N CC(=O)OCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 4.0 5.0 4.5 [] [] ['Terpenoids'] gram-negative +BQJDKSYTZNBTJQ-YVOKFAGKSA-N C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 4.0 [] [] ['Terpenoids'] gram-negative +PEYGCNCGCIRCBX-ULOMBZOUSA-N C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 4.5 4.0 [] [] ['Terpenoids'] gram-negative +QMOQBVOBWVNSNO-UHFFFAOYSA-N NCC(=O)NCC(=O)NCC(=O)NCC(=O)O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VGVOUQMBYWKJIM-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)OCc1ccccc1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GAPUWBDZESVSNZ-UHFFFAOYSA-N CC(C)(C)OC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)OCc1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +BWUKZCIJVKIEFH-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +QFOWGERFLFUUBJ-UHFFFAOYSA-N CC(C)(C)OC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)O chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +HASQYEMOVKEDAX-UHFFFAOYSA-N NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)O chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +QYBJNITUCBECGO-CIAFOILYSA-N O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 5.0 [] [] [] acid-fast +AWDWAQJMTYSXDR-CPNJWEJPSA-N O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(-n2cccc2)cc1 chembl_34 3.0 3.0 4.0 acid-fast +HCVRGMFTDHBPNI-RCCKNPSSSA-N CN(C)c1ccc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WFSUPAXUBMKGMZ-CPNJWEJPSA-N O=C(N/N=C/c1ccc(O)cc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +XAAZRSIWQRAQIQ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)OC1c1ccccc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +QYUYLVSUIRYOKS-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)OC1c1c(Cl)cccc1Cl chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +BFDNSJSDHGFLJR-UHFFFAOYSA-N Cc1ccc(C)n1NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SPKFKZDUAOYJHD-KJWGDJGCSA-N C[C@@H](C[C@H]1CO[C@H](c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O=C(O)C(=O)O chembl_34 7.0 [] [] ['Terpenoids'] fungi +PIXOTRJWDLYDQV-DFIZDWHNSA-N C[C@@H](C[C@H]1CO[C@H](/C=C/c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O=C(O)C(=O)O chembl_34 7.0 [] [] [] fungi +VYIYOFJRKNRDHZ-NDIPRFCJSA-N C[C@@H](C[C@H]1CO[C@H](/C=C/C=C/c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O=C(O)C(=O)O chembl_34 7.0 [] [] [] fungi +XTYTVKIIKXTKRQ-CWEKXXSYSA-N C[C@@H](C[C@H]1CO[C@H](/C=C/C=C/C=C/c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O=C(O)C(=O)O chembl_34 7.0 [] [] [] fungi +QYHZAVDKVQKEIQ-KCHGYLQPSA-N C[C@@H](S[C@H]1CO[C@H](c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] [] fungi +XVUFLIJSHAIGMS-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3nccs3)n2n1 chembl_34, spark 6.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YIBSWJPREAPIMJ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-n3cccn3)n2n1 chembl_34, spark 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RNWKNVWAMAGDSM-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NC)n2n1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PELNZYZPRBCDPP-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)NCC)n2n1 chembl_34, spark 5.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PYJIWMKLCWHPPF-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cn[nH]c3)n2n1 chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YVNQCZCIRMOCOR-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cnn(C)c3)n2n1 chembl_34, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KBPAOHVPWRLSIU-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(N)=O)n2n1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IWXYBBBIWQCCQC-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-n3cncn3)n2n1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PYZMEDIQNNYNLN-UHFFFAOYSA-N CCNC(=O)Nc1cn2ccc(-c3cccnc3)cc2n1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UPZOIZPHMPTTQW-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-n3ccnc3)n2n1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CDSJGFIEDKMECW-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)ccn2n1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BJLZPTOHGUCYSU-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccc3)n2n1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZGJFZRFORJVGKG-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)n2n1 chembl_34, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SIUNWTQCLBHMLT-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C(=O)N(C)C)n2n1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VPAZGXKSWFSKBX-UHFFFAOYSA-N Oc1cc(Cc2cc(O)c(O)c(Cl)c2Cl)c(Cl)c(Cl)c1O chembl_34, spark 5.0 4.5 4.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] gram-positive +RTDAHRYCWWWAQS-UHFFFAOYSA-N Oc1ccccc1Cc1cccc(Cl)c1O chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JFICBMAELAHNNQ-UHFFFAOYSA-N Oc1ccccc1Cc1cc(Cl)ccc1O chembl_34, spark 5.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MDNWOSOZYLHTCG-UHFFFAOYSA-N Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O chembl_34, spark 5.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OJJOVASDQBDLEH-UHFFFAOYSA-N Oc1cc(Cc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O chembl_34, spark 5.0 4.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +INVMVBVFVPXOPS-UHFFFAOYSA-N Oc1cc(Br)c(Cc2cc(O)c(O)cc2Br)cc1O chembl_34, spark 5.0 4.5 4.0 [] [] [] gram-positive +SYLFZJGTHUYYMF-UHFFFAOYSA-N Oc1cc(Cl)c(Cc2cc(O)c(O)cc2Cl)cc1O chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +KXRZTWJWACPRTC-UHFFFAOYSA-N Oc1cc(Cl)c(Cc2cc(O)c(O)c(Cl)c2Cl)cc1O chembl_34, spark 5.0 4.5 4.5 [] [] ['Polyketides'] gram-positive +PKKDWPSOOQBWFB-UHFFFAOYSA-N Oc1c(Cl)cc(Cl)cc1Cc1cc(Cl)cc(Cl)c1O chembl_34, spark 6.0 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RNKTXYLZDXBHQN-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4ccccc4n3)nc(C)c2c1 chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XCQJPNOYQIHRNF-UHFFFAOYSA-N COc1cccc2c(C)nc(Nc3nc(O)c4ccccc4n3)nc12 chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PQRNECOKFJRURX-UHFFFAOYSA-N COc1cc2nc(Nc3nc(O)c4ccccc4n3)nc(C)c2cc1OC chembl_34 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +COGBXCSQGWUIQI-UHFFFAOYSA-N Cc1ccc2nc(Nc3nc(O)c4ccccc4n3)nc(C)c2c1 chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FEZCRWHZFNLSQW-UHFFFAOYSA-N COc1ccc2c(C)nc(Nc3nc(O)c4ccccc4n3)nc2c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LASKMRBJTDVJIH-UHFFFAOYSA-N Cc1cc2nc(Nc3nc(O)c4ccccc4n3)nc(C)c2cc1C chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DYLAIPCSPGEVSW-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4c(C)cc(C)cc4n3)nc(C)c2c1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JAYCPDUEXZQJOK-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4c(OC)cc(N)cc4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UABOVPOIFBHZQS-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4ccc(C)cc4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XIGUGQWBMMGIBD-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4ccc(N)cc4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CLDCFWUIESBZIK-UHFFFAOYSA-N CNc1ccc2c(O)nc(Nc3nc(C)c4cc(OC)ccc4n3)nc2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SMOTXYFMTOYCCX-UHFFFAOYSA-N CCNc1ccc2c(O)nc(Nc3nc(C)c4cc(OC)ccc4n3)nc2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MTMSYTHPHTWXFK-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4c(Cl)cccc4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HWTNEWVPBWWGBB-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4c(C)cc(N)cc4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GSGRTHRZIIMIOZ-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4cccc(OC)c4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OBFWTOLQJTWQSO-UHFFFAOYSA-N COc1ccc2c(O)nc(Nc3nc(C)c4cc(OC)ccc4n3)nc2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FHAZUXSEOQCJHK-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4ccc(N(C)C)cc4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DYDIAIDCZYRLAN-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4cc(C)ccc4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WZKBVWUCAJZYRB-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4c(C)cccc4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CDYKLEUGEVMOBV-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4c(OC)cccc4n3)nc(C)c2c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SLLRQZDJYKDOAI-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4c(OC)c(OC)c(OC)cc4n3)nc(C)c2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DZSGUCDTRCDKLL-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4ccc(F)cc4n3)nc(C)c2c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KGERVPCDISOKNI-UHFFFAOYSA-N COc1ccc2nc(Nc3nc(O)c4ccc([N+](=O)[O-])cc4n3)nc(C)c2c1 chembl_34 4.0 gram-positive +CVCBJWKIMSRTHH-UHFFFAOYSA-N CCCCCCCCn1cc(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NWYATDBARXQEDZ-VESPLKODSA-N C[C@H](CCC(=O)OCc1cn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +WRDUALGNCVZVAK-UHFFFAOYSA-N CCCCCCc1cn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HNRIYGJMFQOLHK-OLUBKCRPSA-N C[C@H](CCC(=O)OCc1cn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +ZYGXNJCVNMLSJR-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1ccnn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +SYVOGBPVMNIQAL-UHFFFAOYSA-N C[Si](C)(C)c1cn(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RGYDBAGROJTLOS-UHFFFAOYSA-N OC(Cc1c[nH]nn1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BXAJQOIQUGYKNC-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCCCNC1=NC(C)(C)NC(NCc2ccccc2)=N1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +XFXBGSMAUCZMIE-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCCNC1=NC(C)(C)NC(NCc2ccccc2)=N1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WSGBTMFZNGAHSB-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCNC1=NC(C)(C)NC(NCc2ccccc2)=N1 chembl_34 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +NLZZYIMNHUKZNP-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCc2ccccc2)=N1 chembl_34 6.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OHEVCEPXPPUYSN-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(C)cc2)=N1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +YDYQZHZWMUMUCA-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(C)cc2)=N1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +NXZKVYLSAFRXQA-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(C)cc2)=N1 chembl_34 6.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MSQJALQTKNBTRW-UHFFFAOYSA-N CC(=O)O.CCCCCCCNC1=NC(C)(C)NC(NCc2ccc(C)cc2)=N1 chembl_34 6.0 4.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AVSMIIQNSRZIKZ-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(OC)cc2)=N1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PHIZWQRZKXYBNY-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(OC)cc2)=N1 chembl_34 6.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +KNBDGXPVADCQLP-UHFFFAOYSA-N CCCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(OC)cc2)=N1.CS(=O)(=O)O chembl_34 6.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +BKPMIBOYBJLNPU-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(C(F)(F)F)cc2)=N1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +CICDYFXSAHMJSY-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(Cl)cc2)=N1 chembl_34 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +GQZOYHIKBXZTJV-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCc2ccccc2Cl)=N1 chembl_34 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DTCYOWWYTXZGNU-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCCNC1=NC(C)(C)NC(NCCc2ccccc2)=N1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AWCSPOIZKYGANO-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCNC1=NC(C)(C)NC(NCCc2ccccc2)=N1 chembl_34 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +UOOHRPJKNDTAIS-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCCc2ccccc2)=N1 chembl_34 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +JFDGFVPBELSOOH-UHFFFAOYSA-N CCCCCCCCCCNC1=NC(C)(C)NC(NCCc2ccc(OC)cc2)=N1.Cl chembl_34 6.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +QPPWDGJTBAQLOV-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCCNC1=NC(C)(C)NC(Nc2ccccc2)=N1 chembl_34 6.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +WNEDHIDMSKRSEM-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCNC1=NC(C)(C)NC(Nc2ccccc2)=N1 chembl_34 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +PLPLZNIFSAHSRP-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(Nc2ccccc2)=N1 chembl_34 6.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +MGRDNGXDSGSIAW-UHFFFAOYSA-N CC(=O)O.CCCCCCCNC1=NC(C)(C)NC(Nc2ccccc2)=N1 chembl_34 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +KNPQIOQIHVRDDP-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCCCCCCCC)=N1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +LNGUCWBQLPJXKU-UHFFFAOYSA-N CC(=O)O.CCCCCCCNC1=NC(C)(C)NC(NCCCCCCC)=N1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +KCYJHGITRWHVRW-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCCCCCC)=N1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +ZHNHSQXGJZJALD-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(NCCCCC)=NC(C)(C)N1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +KGRVHPBYHIUGIP-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(C)(C)NC(NCCCC)=N1 chembl_34 6.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KVPPMFBKPSFOOS-UHFFFAOYSA-N CC(=O)O.CCCCCCCCNC1=NC(NCCC)=NC(C)(C)N1 chembl_34 5.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +FYZCWGWILXXMNZ-UHFFFAOYSA-N CC(=O)O.CCCCCCCCCCCCNC1=NC(C)(C)NC(NCC)=N1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +KUXUALPOSMRJSW-IFWQJVLJSA-N N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO chembl_34 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GPRZPRFYHAPMHT-UHFFFAOYSA-N CC(CO)NC(=O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1 chembl_34 4.0 5.0 [] [] [] gram-negative +IUVOJBNHXGJEII-UHFFFAOYSA-N CC(CO)NC(=O)c1ccc(OCc2cc(Cl)ccn2)c(Cl)c1 chembl_34 4.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +VFXKZAOQZZDUBB-UHFFFAOYSA-N O=C(NCCN1CCOCC1)c1cc(Cl)c(OCc2cccc(Cl)c2)cn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BJTOJKDLOLYUMI-UHFFFAOYSA-N CS(=O)(=O)c1nnc(-c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)o1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GFZDAAPEFVQXIE-UHFFFAOYSA-N Cc1oc(-c2ccc(F)cc2F)nc1N1N=C(c2ccccc2C(F)(F)F)CC1N1CCc2ccccc2C1 chembl_34 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +QKKFSTJYNBYXHJ-UHFFFAOYSA-N Cc1oc(-c2ccccc2F)nc1N1N=C(c2ccccc2C(F)(F)F)CC1N1CCc2ccccc2C1 chembl_34 4.5 4.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +HGIPXVVBBLXVAI-UHFFFAOYSA-N Cc1oc(-c2ccccc2C(F)(F)F)nc1N1N=C(c2ccccc2C(F)(F)F)CC1N1CCc2ccccc2C1 chembl_34 4.5 4.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MMVUNDGAZVEYSE-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccccc3C(F)(F)F)CC2N2CCc3ccccc3C2)c(C)o1 chembl_34 5.0 4.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +QSLYHPSQUQQOQX-UHFFFAOYSA-N Cc1oc(-c2ccc(F)cc2F)nc1N1N=C(c2ccc(Cl)cc2Cl)CC1N1CCc2ccccc2C1 chembl_34 6.0 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +TVYZYTIGAAEGHE-UHFFFAOYSA-N Cc1oc(-c2ccccc2F)nc1N1N=C(c2ccc(Cl)cc2Cl)CC1N1CCc2ccccc2C1 chembl_34 5.0 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +YPXRPOOMPCJIMI-UHFFFAOYSA-N Cc1oc(-c2ccccc2C(F)(F)F)nc1N1N=C(c2ccc(Cl)cc2Cl)CC1N1CCc2ccccc2C1 chembl_34 6.0 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +NFTHFGALUOOWTO-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccc(Cl)cc3Cl)CC2N2CCc3ccccc3C2)c(C)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VUWPHOJUKRZAQN-UHFFFAOYSA-N Cc1oc(-c2ccc(F)cc2F)nc1N1N=C(c2ccccc2F)CC1N1CCc2ccccc2C1 chembl_34 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PLTKXDGDWAWNKT-UHFFFAOYSA-N Cc1oc(-c2ccccc2F)nc1N1N=C(c2ccccc2F)CC1N1CCc2ccccc2C1 chembl_34 5.0 4.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +YUELMVCTLQZYRT-UHFFFAOYSA-N Cc1oc(-c2ccccc2C(F)(F)F)nc1N1N=C(c2ccccc2F)CC1N1CCc2ccccc2C1 chembl_34 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +VZUUYOXJIGJPOA-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccccc3F)CC2N2CCc3ccccc3C2)c(C)o1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AZUIQHTUHDVTOW-UHFFFAOYSA-N Cc1oc(-c2ccc(F)cc2F)nc1N1N=C(c2ccccc2)CC1N1CCc2ccccc2C1 chembl_34 5.0 4.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +LDPDIICABMIHHI-UHFFFAOYSA-N Cc1oc(-c2ccccc2F)nc1N1N=C(c2ccccc2)CC1N1CCc2ccccc2C1 chembl_34 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RCKOOZJDNLENPC-UHFFFAOYSA-N Cc1oc(-c2ccccc2C(F)(F)F)nc1N1N=C(c2ccccc2)CC1N1CCc2ccccc2C1 chembl_34 4.5 4.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +IQFOVKTXQPEMEW-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccccc3)CC2N2CCc3ccccc3C2)c(C)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WOQBVNMNQWCGGH-UHFFFAOYSA-N Cc1oc(-c2ccc(F)cc2F)nc1N1N=C(c2ccc(-c3ccco3)cc2)CC1N1CCc2ccccc2C1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +PLRDUJLLYGYTDY-UHFFFAOYSA-N Cc1oc(-c2ccccc2F)nc1N1N=C(c2ccc(-c3ccco3)cc2)CC1N1CCc2ccccc2C1 chembl_34 6.0 5.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XHHWYWDQOIAKRX-UHFFFAOYSA-N Cc1oc(-c2ccccc2C(F)(F)F)nc1N1N=C(c2ccc(-c3ccco3)cc2)CC1N1CCc2ccccc2C1 chembl_34 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +VMAACUVUBCLYSC-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccc(-c4ccco4)cc3)CC2N2CCc3ccccc3C2)c(C)o1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SZCQPWOZLWPJKW-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccccc3C(F)(F)F)=NN1c1nc(-c3ccc(F)cc3F)oc1C)CC2 chembl_34 5.5 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +NCINNRMAZFLALY-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccccc3C(F)(F)F)=NN1c1nc(-c3ccccc3F)oc1C)CC2 chembl_34 4.5 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ZKCYHGXQEHYQOV-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccccc3C(F)(F)F)=NN1c1nc(-c3ccccc3C(F)(F)F)oc1C)CC2 chembl_34 5.5 5.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +LOBKPXDFIPNLQJ-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccccc3C(F)(F)F)CC2N2CCc3ccc(OC)cc3C2)c(C)o1 chembl_34 4.5 5.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +DLLGJBUSWBXJHY-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccc(Cl)cc3Cl)=NN1c1nc(-c3ccc(F)cc3F)oc1C)CC2 chembl_34 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +LVIZUNWRWZUYQG-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccc(Cl)cc3Cl)=NN1c1nc(-c3ccccc3F)oc1C)CC2 chembl_34 6.0 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ABNNRPSRWWQSPI-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccc(Cl)cc3Cl)=NN1c1nc(-c3ccccc3C(F)(F)F)oc1C)CC2 chembl_34 6.0 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +UFHAGVJPKAPJFC-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccc(Cl)cc3Cl)CC2N2CCc3ccc(OC)cc3C2)c(C)o1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KKEQBYFMXLMDPV-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccccc3F)=NN1c1nc(-c3ccc(F)cc3F)oc1C)CC2 chembl_34 5.0 4.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +AXZYEABCOAGSRF-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccccc3F)=NN1c1nc(-c3ccccc3F)oc1C)CC2 chembl_34 4.5 4.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ANYHSBBBFGHCCA-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccccc3F)=NN1c1nc(-c3ccccc3C(F)(F)F)oc1C)CC2 chembl_34 4.5 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +COMOITIUNNCRJU-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccccc3F)CC2N2CCc3ccc(OC)cc3C2)c(C)o1 chembl_34 4.5 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XDHVWVKCAJAPFP-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccccc3)=NN1c1nc(-c3ccc(F)cc3F)oc1C)CC2 chembl_34 4.5 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +GJETYJGJTUFSQG-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccccc3)=NN1c1nc(-c3ccccc3F)oc1C)CC2 chembl_34 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +DANJASJGNBEORS-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccccc3)=NN1c1nc(-c3ccccc3C(F)(F)F)oc1C)CC2 chembl_34 4.5 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +LNUBBBYVDMVCFP-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccccc3)CC2N2CCc3ccc(OC)cc3C2)c(C)o1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DOXNSVPWHNOBHH-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccc(-c4ccco4)cc3)=NN1c1nc(-c3ccc(F)cc3F)oc1C)CC2 chembl_34 5.5 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +JZIXUPRZNAKVSN-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccc(-c4ccco4)cc3)=NN1c1nc(-c3ccccc3F)oc1C)CC2 chembl_34 5.5 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +WWVXNWNUKVTUPS-UHFFFAOYSA-N COc1ccc2c(c1)CN(C1CC(c3ccc(-c4ccco4)cc3)=NN1c1nc(-c3ccccc3C(F)(F)F)oc1C)CC2 chembl_34 5.0 5.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +RSONJRDEGNULFJ-UHFFFAOYSA-N C=Cc1ccccc1-c1nc(N2N=C(c3ccc(-c4ccco4)cc3)CC2N2CCc3ccc(OC)cc3C2)c(C)o1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +RSJRIRACOPEIPQ-UHFFFAOYSA-N CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCCCCC2 chembl_34 5.0 [] [] [] gram-positive +IDSXLZFDZHTQNH-UHFFFAOYSA-N O/N=C(\Nc1cccc(Cl)c1)c1ccc(Cl)c(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +SFPWZRCGYUTPNJ-UHFFFAOYSA-N O/N=C(\Nc1ccccc1)c1cccc(C(F)(F)F)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HBUNPJGMNVQSBX-UHFFFAOYSA-N CC(=O)Nc1c2sscc-2[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MHMRAFONCSQAIA-UHFFFAOYSA-N CC(=O)Nc1c2sscc-2n(C)c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VKGARQIQZATCIN-GYVQXIMYSA-N CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](O/C2=C/C=C/C[C@@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KVTPRMVXYZKLIG-NCAOFHFGSA-N CNC(=O)[C@@H](C)[C@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]34CO4)[C@@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 chembl_34 5.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] gram-positive +NZCRJKRKKOLAOJ-XRCRFVBUSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34, spark 6.75 6.0 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WDZCUPBHRAEYDL-GZAUEHORSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZLHZLMOSPGACSZ-NSHDSACASA-N O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2 chembl_34 5.0 6.0 7.0 acid-fast +QUIJNHUBAXPXFS-BHYZAODMSA-N COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PCZBQLPGUVFJAB-HNGBAHPMSA-N CCCCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Fatty acids'] acid-fast +FNXUCTLLYCUGIC-XDZVQPMWSA-N CCCCCCCCCCCCCCCCOCCCCOP(=O)(O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 [] ['Glycerophospholipids'] ['Fatty acids'] acid-fast +ZYQVZHPXWXKRBH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cnn(-c3nccc(C(F)(F)F)n3)c2)c([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +JAMASXYVIJBNCE-UHFFFAOYSA-N CCOC(=O)Nc1cc(NCCCCN(CC)CC)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1 chembl_34 7.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +FUHJOJKBYCWYOV-HMMMWSBNSA-N CCCCCCCCCCCCCCCCN[C@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2C1OC chembl_34 6.0 [] [] [] acid-fast +ZDXMLEQEMNLCQG-UHFFFAOYSA-N COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IODXSYGBPZEJES-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccc(C(=O)NN3C(=O)CSC3c3ccc(F)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JSUQNOXKFRVRGX-UHFFFAOYSA-N CC(C)c1ccc(-c2c(N)nnc3c2c2ccccc2n3C)cc1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QUIJNHUBAXPXFS-XLJNKUFUSA-N COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +DYRSIVRJQGQWAO-UHFFFAOYSA-N Clc1nc(C2CCCO2)c2ncn(Cc3ccccc3)c2n1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZREIHMRLJIFLDG-FLEWJTNQSA-N CC(=O)/C(=C/C=C/[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)CCl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JLJNHXHICRUBQC-HJMKTCGLSA-N CC(=O)O[C@@H]1C[C@@H]2C[C@]3(CC[C@]2(C)[C@H]2CC[C@]4(C)[C@@H](C(C)CCC(N)=O)CC[C@H]4[C@H]12)OOC1(CC[C@H](C)CC1)OO3 chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +ZSPUYGCUVVSGFI-UHFFFAOYSA-N Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2oc3ccc([N+](=O)[O-])cc3c(=O)c12 chembl_34 6.0 acid-fast +ZTLGADJFMAIIRE-UHFFFAOYSA-N S=c1oc2c(Cl)cc(Cl)cc2c(=S)n1-c1cccc(Cl)c1 chembl_34 5.0 [] [] [] acid-fast +HXTKFGFYTMCGAJ-UHFFFAOYSA-N N#Cc1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +LYIVMVDNNCGLAD-UHFFFAOYSA-N Cc1ccc2nc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]c2c1 chembl_34 6.0 acid-fast +JCMIWMAPQTUOEV-WPWMEQJKSA-N CCCCOc1ccc2nc(C)cc(N/N=C/c3cccc4c(OC)cccc34)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GKKXPQSVWNAAAM-KQWNVCNZSA-N CN(C)C/C=C(\c1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VRBWRPWWJNZWGX-UHFFFAOYSA-N NS#Cc1cc(SCc2ccccc2F)ccn1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +JGYDYOJKLZGFAR-UHFFFAOYSA-N CCCSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2)n1 chembl_34 6.0 acid-fast +MMEFELOIMGMTFW-UHFFFAOYSA-N c1ccc(-c2ccc(CNc3cccc(-c4c[nH]cn4)c3)cc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FRUHPJRHWBHIHK-UHFFFAOYSA-N CC1Nc2nc(NC(=O)Oc3ccccc3)cc(N)c2N=C1c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FAUNEIAUQMJODU-PAIZWGMKSA-N CC1(C)O[C@H]2OC(COCC(O)CNCCCCCCCCCCCCNCC(O)COCC3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@@H]34)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 chembl_34 6.0 [] [] ['Polyketides'] acid-fast +MSNZKZTZBFSTNP-MEFGMAGPSA-N O=C(COc1cnccn1)N/N=c1\scc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1[N+](=O)[O-] chembl_34 7.0 acid-fast +AEKVVFWCBKEYSC-UHFFFAOYSA-N CCC1Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +UGTJLJZQQFGTJD-UHFFFAOYSA-N N#CC(C#N)=NNc1cccc(Cl)c1 chembl_34, spark 5.0 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KKAJSJJFBSOMGS-UHFFFAOYSA-N C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-] chembl_34 3.0 5.0 gram-negative +KXGVEGMKQFWNSR-LLQZFEROSA-N C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 3.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +ACTOXUHEUCPTEW-CEUOBAOPSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O chembl_34 5.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +IWVCMVBTMGNXQD-PXOLEDIWSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 chembl_34, spark 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CYDMQBQPVICBEU-XRNKAMNCSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GINMBRDLWKEKBL-NNRQDBDVSA-M C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@]3(C)CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+] chembl_34 3.0 gram-negative +IDTKYULNNHHWBS-OQOFIJTASA-M C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@@H](O)[C@@]21C.[Na+] chembl_34 3.0 gram-negative +ZESIAEVDVPWEKB-ORCFLVBFSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O.O=S(=O)(O)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JPSLIQUWHBPNBM-NBKAJXASSA-N CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CS(=O)(=O)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZCCUWMICIWSJIX-NQJJCJBVSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1 chembl_34 6.0 6.0 gram-positive +XLPGKJZSNSJAKI-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccccc3)nc2c1 chembl_34 4.0 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +VXSJZJACMNKOEE-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccc(F)cc3)nc2c1 chembl_34 4.5 4.0 4.5 [] [] [] fungi +XBVBRFKAYPXIAF-UHFFFAOYSA-N CCc1ccc(-c2nc3cc(S(=O)(=O)CC)ccc3o2)cc1 chembl_34 4.5 4.0 4.5 [] [] [] fungi +HRBNFIXYNSAXBD-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 chembl_34 4.5 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +DGIYOABTLABSJL-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 chembl_34 4.5 4.0 4.5 [] [] [] fungi +FRBGTGPFBQSNST-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccc(C)cc3)nc2c1 chembl_34 4.5 4.0 4.5 [] [] [] fungi +SZBRRPBRDNPQBW-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccc(Br)cc3)nc2c1 chembl_34 4.5 4.0 4.5 [] [] [] fungi +VBTFKDIXSORFPN-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1 chembl_34 4.5 4.0 4.0 gram-positive +PINWRFKMGZAVEV-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccccc3F)nc2c1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +VFZOVTJHDVKGCI-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccccc3Br)nc2c1 chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +AFUCOHPBDHOKJE-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3ccccc3Cl)nc2c1 chembl_34 4.5 4.0 4.5 [] [] [] fungi +WWDSGOXUKAXUBO-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3cccc(C)c3C)nc2c1 chembl_34 4.5 4.0 4.5 [] [] [] fungi +LTUKPZMUABICRG-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +WCAOCFSEOCKRKG-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(Cc3ccc(Br)cc3)nc2c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BGDIQSHOZXNTIY-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(Cc3ccc(F)cc3)nc2c1 chembl_34 4.0 4.0 4.5 [] [] [] fungi +DUHUMEOGJSXGHB-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(Cc3ccccc3Cl)nc2c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BYUXMJCPOVPCLM-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 chembl_34 4.5 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +QSJKXUIBIAXQST-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(Cc3ccc(C)cc3)nc2c1 chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +DPODYWAEUJCWQB-UHFFFAOYSA-N CCS(=O)(=O)c1ccc2oc(CCc3ccccc3)nc2c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LYTYLBXOSJTGCK-DMRYTBPVSA-N C[C@@H](S[C@H]1CO[C@H](/C=C/c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OSIPZJRGDMGTIP-LDTDBEDQSA-N C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O=C(O)C(=O)O chembl_34 7.0 [] [] [] fungi +QUJJBWOTVCUKEK-DLRWLGONSA-N C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/C=C/c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O=C(O)C(=O)O chembl_34 6.0 [] [] [] fungi +JOHDIHSGTXDMPB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(Oc3ccccc3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JUNVMHBCFPPHTE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(Oc3ccc(C)cc3)c(F)c21 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +FFIVOUCEBDWFRX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(Sc3ccccc3)c(F)c21 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CPCODSBGHAMIOC-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(OCc3ccccc3)c(F)cc2c1=O chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +FGIPLRYRJRASLL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(OCc3ccccc3)c(F)c21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WJZDJPLNAVEGHB-XMHGGMMESA-N O=C(N/N=C/c1ccccc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DJELGCRZBCCWNN-UHFFFAOYSA-N CC(=O)NNC(=O)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BGMMAXQBXDZIRV-UHFFFAOYSA-N Nn1c(-c2ccc(-n3cccc3)cc2)n[nH]c1=S chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IRCKJZAWIHWSPY-UHFFFAOYSA-N Sc1nnc(-c2ccc(-n3cccc3)cc2)o1 chembl_34 5.0 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SUMSQSNJQSJXKQ-UHFFFAOYSA-N O=C(NN=C(c1ccccc1)c1ccccc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BRWDFKFTZHAZGE-HMMYKYKNSA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MCUVNPOORPAYLK-UHFFFAOYSA-N CC(C)=NNC(=O)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GPXSNEVNUORJCZ-UHFFFAOYSA-N NNC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JYSTVWKGEJGFEP-OSILXZNOSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\NC(=S)NC3CCCC3)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +PJCSNIICBZDJRX-KHMGBSPPSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)NC4CCCC4)C=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +BMUJZKMRYZIZDO-FKYBANBUSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)NC4CCCC4)C=C4CCCC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +NHQQWSHTWRDOPS-VKJJXFNQSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\NC(=S)NC3CCCCC3)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +FLYBRRPSRSVDCA-GHOBQEFISA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)NC4CCCCC4)C=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +KMPIWNXZXVQQCL-RWMGVRRASA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)NC4CCCCC4)C=C4CCCC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +IGXNYZMHGRJZHP-XUHWPSBMSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\NC(=S)NC3CCCCCCC3)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +CTRJSLTUVUNVPO-XQGPDJEYSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)NC4CCCCCCC4)C=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +CNAJABJZFFSPGI-MVBWQRSGSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)NC4CCCCCCC4)C=C4CCCC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +WRBQHLURNAIPDE-UHFFFAOYSA-N NC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GQHZMYBJBYMECB-UHFFFAOYSA-N CNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SVPTVRYTBHHYIF-UHFFFAOYSA-N CCNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UEODIONXKHRVLZ-UHFFFAOYSA-N CCCNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OJOYNAWULBNFKO-UHFFFAOYSA-N c1ccc(C2=NC(c3cccs3)C(NC3CC3)=Nc3ccccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OQKJLKQVFPWQEN-UHFFFAOYSA-N COCCNC1=Nc2ccccc2C(c2ccccc2)=NC1c1cccs1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +BKSGACYTXOQQNI-UHFFFAOYSA-N OC1CN(C2=Nc3ccccc3C(c3ccccc3)=NC2c2cccs2)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +YWXNSZGNQAQTDK-UHFFFAOYSA-N c1ccc(C2=NC(c3cccs3)C(N3CCCC3)=Nc3ccccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FNPOKSXSTSXKHN-UHFFFAOYSA-N CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KRBWMMUQSSQAQM-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2ccccc2)=NC1c1cccs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +GZXURTWEOYMXMT-UHFFFAOYSA-N CNC1=Nc2c(ccc[n+]2[O-])C(c2ccccc2)=NC1c1cccs1 chembl_34 5.0 gram-negative +OKVLPQWGPVCBRB-UHFFFAOYSA-N CNC1=Nc2nc(C)ccc2C(c2ccccc2)=NC1c1cccs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +KONQAEYNONDMKQ-UHFFFAOYSA-N CNC1=Nc2cncnc2C(c2ccccc2)=NC1c1cccs1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +JBRNKNLCAPYPAD-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2cccs2)=NC1c1cccs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +DPMRHTYMAOIWBU-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2ccco2)=NC1c1cccs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +JIUBZSRHTXLSBY-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2nccs2)=NC1c1cccs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +XZXICFZJBPQSLC-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2ncco2)=NC1c1cccs1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NNSLEHYATBPAJW-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2cc[nH]c2)=NC1c1cccs1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QUTZZTQEHSJLRN-UHFFFAOYSA-N CNC1=Nc2ncccc2C(C2CCCC2)=NC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LLBCFKJRNSYTHI-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2ccns2)=NC1c1cccs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +KBJGWENMUZDLRV-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2ccco2)=NC1c1sccc1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +KFEHHZPMKZASLY-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2ccco2)=NC1c1cc(C#CC(C)O)cs1 chembl_34 5.0 gram-negative +NCNQLCATACLVBU-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2ccco2)=NC1c1cncs1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JHZNPXQNXMABTG-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2ccco2)=NC1c1ccns1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +LMJCTZCJUQSZAV-UHFFFAOYSA-N CNC1=Nc2ncccc2C(c2ccco2)=NC1c1ccco1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KMDCNITUEFJJNH-UHFFFAOYSA-N Oc1ccc(Cc2cc(O)c(O)cc2Br)cc1O chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YXKGQNAUTVPFMB-UHFFFAOYSA-N Oc1ccc(Cc2cc(O)c(O)cc2Cl)cc1O chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WRHSMSIVBMFVIQ-UHFFFAOYSA-N COc1c(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 gram-positive +OOXJXVXDRJWBGQ-UHFFFAOYSA-N COc1c(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])s4)s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 5.0 gram-positive +JGUXHDGKEMBZJS-UHFFFAOYSA-N COc1c(N2CCN(c3nnc(-c4ncc([N+](=O)[O-])n4C)s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 6.0 gram-positive +ZGOKRLYYMCLRDJ-UHFFFAOYSA-N COc1c(N2CCN(c3nnc(-c4ccccc4[N+](=O)[O-])s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 5.0 gram-positive +QMESDOQFNGTPCU-UHFFFAOYSA-N COc1c(N2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 gram-positive +GSFSTEBSDZXWBR-UHFFFAOYSA-N COc1c(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])cc4)s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 5.0 gram-positive +AFZFFLVORLEPPO-UVYJNCLZSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 chembl_34 7.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FKLDPIMPFNJHRO-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(Cl)c(Cl)c4Cl)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JTGQYEWAKFGCCF-UHFFFAOYSA-N CSc1ccc(Cc2nn3c(Cc4ccc(SC)cc4)nnc3s2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QTCQPIPIHYRRNT-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4cc(F)c(Cl)cc4Cl)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UGJKSYQUZQTKTB-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(Cc4ccccc4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YDVXNJVVWRETPJ-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)cc1 chembl_34 5.0 5.0 5.0 fungi +QIVZPAQJOYMCDO-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(O)cc4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XRYIBOWUHYOKCZ-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(Br)cc4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WJBWDPOHXCEQQG-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(F)cc4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +ABBFVKRQWDGODL-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4cc(Cl)ccc4Cl)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ACLBHRKSJCNKRG-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc([N+](=O)[O-])cc4Cl)nn23)cc1 chembl_34 5.0 5.0 5.0 fungi +ULMKYEYOZJFDJU-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(-c5cc(Cl)c(Cl)cc5Cl)o4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +NVVJNZBIPGGJTA-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(-c5ccc(Cl)cc5[N+](=O)[O-])o4)nn23)cc1 chembl_34 5.0 5.0 5.0 fungi +ROWABGHNNOQSOQ-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(-c5ccccc5C(F)(F)F)o4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +RCXDAANOCNKSHL-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(-c5ccc(Cl)cc5)o4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FDCOKIVIGWDBSX-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)nn23)cc1 chembl_34 5.0 5.0 5.0 fungi +IMXUSFPIVQXUNS-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(-c5ccc(Br)cc5)o4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MJVXBVUOQWVUQJ-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(-c5cc(Cl)ccc5Cl)o4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +QZVCNRYPNRGKGJ-UHFFFAOYSA-N COc1ccc(-c2ccc(-c3nn4c(Cc5ccc(SC)cc5)nnc4s3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +ZVOSHCPWVRUTQH-UHFFFAOYSA-N COc1ccc(-c2ccc(-c3nn4c(Cc5ccc(SC)cc5)nnc4s3)o2)c([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +CZSDKGRZJSCHIC-UHFFFAOYSA-N CSc1ccc(Cc2nnc3sc(-c4ccc(-c5ccc(C)cc5)o4)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +ZGKPRHKNZAFVTO-ZVJUSMSMSA-N C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1)NC(C)=O)C(=O)OC.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BMHVEMLLZJXSCK-DRBUAXQUSA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1)NC(C)=O)C(=O)OCc1ccccc1.Cl.Cl chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HATABRGDAMWEJP-YZIYPZCBSA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(-c2c3ccccc3cc3ccccc23)cc1)NC(C)=O)C(=O)OCc1ccccc1.Cl.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OFXGHEPUCHNLIM-QWBWAIGJSA-N C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1)NC(C)=O)C(=O)OC.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PZEJBCOFYTWHHX-UHFFFAOYSA-N O=C1C(Cl)=C(Sc2ccccc2)C(=O)c2ccccc21 chembl_34 5.0 5.0 5.0 ['Anthraquinones and anthrones', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] fungi +MGBKCWLABNBRFR-UHFFFAOYSA-N COc1cccc(SC2=C(Cl)C(=O)c3ccccc3C2=O)c1 chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +SDWURUNUMCXACW-UHFFFAOYSA-N O=C1C(Cl)=C(Sc2cccc3ccccc23)C(=O)c2ccccc21 chembl_34 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +SVPKNMBRVBMTLB-UHFFFAOYSA-N O=C1C(Cl)=C(Cl)C(=O)c2ccccc21 chembl_34 6.0 [] [] ['Polyketides'] fungi +PQODPQJETIQPII-UHFFFAOYSA-N O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2ccccc21 chembl_34 4.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] fungi +JEKDXFOWQKFUTN-UHFFFAOYSA-N O=c1c2[nH]c3ccccc3sc=2c(=O)c2ccccc12 chembl_34 5.0 5.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZTBDPLMQPJHIPF-UHFFFAOYSA-N O=c1c2[nH]c3ccc4ccccc4c3sc=2c(=O)c2ccccc12 chembl_34 4.0 [] [] [] fungi +ADQDMFBIHUXFLT-UHFFFAOYSA-N COc1cccc(SC2=C(Sc3cccc(OC)c3)C(=O)c3ccccc3C2=O)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JJKQDZOFUCRUFF-UHFFFAOYSA-N COc1ccc2[nH]c3c(=O)c4ccccc4c(=O)c=3sc2c1 chembl_34 5.0 5.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MALJBBGZYFOXJG-UHFFFAOYSA-N Clc1ccc2c(c1)ncn2C1CCCC1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LTZMVRWQQJBCFY-UHFFFAOYSA-N Clc1cc2ncn(C3CCCC3)c2cc1Cl chembl_34, spark 5.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RZXQKMYCEYIFLL-UHFFFAOYSA-N Clc1cc2nc(Cl)n(C3CCCC3)c2cc1Cl chembl_34, spark 5.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PBEPQAXWDKVQOU-UHFFFAOYSA-N CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1CCCC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZRNFQCSLTIDTDW-UHFFFAOYSA-N Clc1cc2nc(Br)n(C3CCCC3)c2cc1Cl chembl_34, spark 5.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BONPQLSMVSHFLI-UHFFFAOYSA-N Nc1nc2cc(Cl)c(Cl)cc2n1C1CCCC1 chembl_34, spark 5.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DWUMGQXTTGTUKF-UHFFFAOYSA-N Nc1nc2cc(Cl)ccc2n1C1CCCC1 chembl_34, spark 4.5 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RWIQMNRTQGXUHG-UHFFFAOYSA-N CCOc1cc2c(cc1Cl)nc(-c1ccc(F)cc1)n2C1CCCC1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LAYDFHRBDKUAGZ-UHFFFAOYSA-N CCOc1cc2c(cc1Cl)nc(-c1ccc(Cl)cc1)n2C1CCCC1 chembl_34, spark 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RHWALEZTJQLJAB-UHFFFAOYSA-N CCOc1cc2c(cc1Cl)nc(-c1cccc([N+](=O)[O-])c1)n2C1CCCC1 chembl_34, spark 5.0 4.0 5.0 fungi +WNTRRMOQFOSQPE-UHFFFAOYSA-N CCOc1cc2c(cc1Cl)nc(-c1ccc(OC(C)=O)cc1)n2C1CCCC1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +NVXJEPIBHUTNCJ-UHFFFAOYSA-N COc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2C2CCCC2)cc1 chembl_34, spark 5.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RTFBPJHIQWWKRZ-UHFFFAOYSA-N CC(=O)Oc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2C2CCCC2)cc1 chembl_34, spark 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LJXKYBGNNSEFSZ-UHFFFAOYSA-N Fc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 chembl_34, spark 6.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +UFCHDXLZNBBMNR-UHFFFAOYSA-N Clc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 chembl_34, spark 6.0 4.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +GMVVARDXSBQDEC-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 chembl_34, spark 6.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +GUWBDIXDBVQULZ-UHFFFAOYSA-N Clc1cc2nc(-c3ccc4ccccc4c3)[nH]c2cc1Cl chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +IKJBPSXJGZPQKF-UHFFFAOYSA-N Fc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2C2CCCC2)cc1 chembl_34, spark 4.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KLDOVZZNWJFVRF-UHFFFAOYSA-N Clc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2C2CCCC2)cc1 chembl_34, spark 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KLXFVPOIBBEKPN-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nc3cc(Cl)c(Cl)cc3n2C2CCCC2)cc1 chembl_34, spark 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +YVRTWNGKMRQURQ-UHFFFAOYSA-N Clc1cc2nc(-c3ccc4ccccc4c3)n(C3CCCC3)c2cc1Cl chembl_34, spark 5.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BUBCVRGSTWJYKZ-UHFFFAOYSA-N Fc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LCCNYBSALOJRNR-UHFFFAOYSA-N Clc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1 chembl_34, spark 4.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BQFCPKQIZWNGNC-UHFFFAOYSA-N COc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1 chembl_34, spark 4.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LUYZOEIOSBBLSS-UHFFFAOYSA-N Clc1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCC1 chembl_34, spark 5.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZUNDVANGBLISID-UHFFFAOYSA-N CC(=O)Oc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CDSLFIRTOWWLCO-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)c1 chembl_34, spark 4.0 4.0 5.0 fungi +HIKPCZJUDUWNBN-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1 chembl_34, spark 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +LLDZIODDQPLMGT-UHFFFAOYSA-N N#Cc1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1 chembl_34, spark 4.0 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ADJLQPHOEDTFCZ-UHFFFAOYSA-N CN(C)c1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1 chembl_34, spark 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +UBOXHGVAWSXSHX-UHFFFAOYSA-N Clc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2C1CCCC1 chembl_34, spark 5.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AYJKXHHUESVOBM-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(-c3ccccc3)oc2c1 chembl_34, spark 4.5 4.0 4.0 gram-positive +UQROZTVIFVCJMW-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +HETXJBGOMDDJSY-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(-c3ccc(F)cc3)oc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +HBNFSKCELVRKFM-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(-c3ccc(Br)cc3)oc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +DCOWQOCINPSFHS-UHFFFAOYSA-N CCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +PBRISAFILDFQFS-UHFFFAOYSA-N O=[N+]([O-])c1ccc2oc(-c3ccccc3)nc2c1 chembl_34, spark 3.5 4.0 4.0 fungi +DBPLHRZYUQCCPY-UHFFFAOYSA-N CCc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +BMVAMJRWKRILRK-UHFFFAOYSA-N O=[N+]([O-])c1ccc2oc(-c3ccc(F)cc3)nc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +KUBCQIKIKIRIPF-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(Cc3ccc(Br)cc3)oc2c1 chembl_34, spark 4.5 4.0 4.0 gram-positive +ZKHPEMANFCGCCD-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(Cc3ccc(Cl)cc3)oc2c1 chembl_34, spark 4.5 4.0 4.0 gram-positive +MYQYDSPBTPETID-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(Cc3ccc(F)cc3)oc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +WQEQTWFVRPHUHC-UHFFFAOYSA-N O=[N+]([O-])c1ccc2oc(Cc3ccc(F)cc3)nc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +NHXIZROPQHPWME-UHFFFAOYSA-N Cc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3o2)cc1 chembl_34, spark 4.0 4.0 4.5 fungi +FONRONRWLQVFEJ-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nc3ccc(N)cc3o2)cc1 chembl_34, spark 4.5 4.0 4.0 [] [] [] gram-positive +HVFPDOLMDLRRSY-UHFFFAOYSA-N Nc1ccc2nc(-c3ccc(F)cc3)oc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +MQVRBXUNADWMPU-UHFFFAOYSA-N Nc1ccc2nc(-c3ccc(Br)cc3)oc2c1 chembl_34, spark 4.5 4.0 4.0 [] [] [] gram-positive +VQYULOWWCJAZTC-UHFFFAOYSA-N CCc1ccc(-c2nc3ccc(N)cc3o2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +SUOXXPHZWVBJSY-UHFFFAOYSA-N Nc1ccc2oc(-c3ccccc3)nc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +FKDOOGCZVMKBIT-UHFFFAOYSA-N CCc1ccc(-c2nc3cc(N)ccc3o2)cc1 chembl_34, spark 4.5 4.0 4.0 [] [] [] gram-positive +OHKSDBATRIWCTK-UHFFFAOYSA-N Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +RCFBYPYFMUVABV-UHFFFAOYSA-N Nc1ccc2nc(Cc3ccc(Br)cc3)oc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +VYRCQXUCTTYKTB-UHFFFAOYSA-N Nc1ccc2nc(Cc3ccc(Cl)cc3)oc2c1 chembl_34, spark 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YNYRKDDQKNEBDF-UHFFFAOYSA-N Nc1ccc2nc(Cc3ccc(F)cc3)oc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DBAPLEDIKZLDIA-UHFFFAOYSA-N Cc1ccc(Cc2nc3cc(N)ccc3o2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MALNVLXZEIOIOY-UHFFFAOYSA-N Nc1ccc2oc(Cc3ccc(F)cc3)nc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RDBLNMQDEWOUIB-UHFFFAOYSA-N Cc1ccc2oc(-c3ccccc3)nc2c1 chembl_34 5.0 [] [] [] gram-positive +GSCLPYWGXHGCOK-UHFFFAOYSA-N Cc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 chembl_34 5.0 [] [] [] gram-positive +IAAUTOVDFQXQLR-UHFFFAOYSA-N Cc1ccc2oc(-c3ccc(Br)cc3)nc2c1 chembl_34 5.0 [] [] [] gram-positive +OTMXSZCCSFYOKJ-UHFFFAOYSA-N Cc1ccc2oc(-c3ccc([N+](=O)[O-])cc3)nc2c1 chembl_34 5.0 gram-positive +RDBAHYHARLPLHU-UHFFFAOYSA-N Cc1ccc2nc(-c3ccc(Cl)cc3)oc2c1 chembl_34 5.0 [] [] [] gram-positive +VVUJDVNUBZSQNG-UHFFFAOYSA-N Cc1ccc2nc(-c3ccc(Br)cc3)oc2c1 chembl_34 5.0 [] [] [] gram-positive +CLKPHBXFLWSHQO-UHFFFAOYSA-N Cc1ccc2oc(-c3ccccc3Cl)nc2c1 chembl_34 5.0 [] [] [] gram-positive +XWYGZQSGNQEHLA-UHFFFAOYSA-N COc1ccccc1-c1nc2cc(C)ccc2o1 chembl_34 5.0 [] [] [] gram-positive +PKNBDFKYAUGLID-UHFFFAOYSA-N Cc1ccc2oc(-c3ccccc3F)nc2c1 chembl_34 5.0 [] [] [] gram-positive +KJMNQEXVUNOESP-UHFFFAOYSA-N Cc1ccc2oc(-c3ccccc3[N+](=O)[O-])nc2c1 chembl_34 3.0 gram-positive +XIWKEJSWYFXVTL-UHFFFAOYSA-N Cc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 chembl_34 5.0 [] [] [] gram-positive +OPGQRMYQBSPFMU-UHFFFAOYSA-N COc1ccccc1-c1nc2ccc(C)cc2o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BGUXXZXQWKJTAG-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3F)oc2c1 chembl_34 5.0 [] [] [] gram-positive +RFRRSDBGBRWHCD-UHFFFAOYSA-N Cc1ccc2nc(-c3ccc(Cl)cc3Cl)oc2c1 chembl_34 5.0 [] [] [] gram-positive +MYZFYEGPZUACTN-UHFFFAOYSA-N Cc1ccc(-c2nc3ccc(C)cc3o2)c(C)c1 chembl_34 4.0 [] [] [] gram-positive +YTIBYEHSAXMVNX-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccccc1O chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +IJKRVKMKPYFSKQ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccccc1Cl chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LPCQXRIEZWGTFA-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccc(Cl)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IODHTURSSHBCEW-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1cccc(Cl)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RODMECCMEPWLPM-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccccc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KXFSYINGMYFMQP-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccc(O)cc1 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +YPBCNLOWIQSSAG-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1cccc([N+](=O)[O-])c1 chembl_34 4.5 4.5 5.0 fungi +RTEIBGBSUBIZHM-UHFFFAOYSA-N O=C1CCCC2=C1C(c1ccccc1O)c1ccc3ccccc3c1N2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +POTNVBDYRBQZOD-UHFFFAOYSA-N O=C1CCCC2=C1C(c1ccccc1Cl)c1ccc3ccccc3c1N2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PUDKGVUENQKHBT-UHFFFAOYSA-N O=C1CCCC2=C1C(c1ccc(Cl)cc1)c1ccc3ccccc3c1N2 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CUFSOEZCJUIHDB-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cccc(Cl)c1)c1ccc3ccccc3c1N2 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DOPMRNCGYPYSFG-UHFFFAOYSA-N O=C1CCCC2=C1C(c1ccccc1)c1ccc3ccccc3c1N2 chembl_34 4.0 4.0 4.0 [] [] [] fungi +ZBJCSIBVDRMBRZ-UHFFFAOYSA-N O=C1CCCC2=C1C(c1ccc(O)cc1)c1ccc3ccccc3c1N2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OZVSEQPYEHDFQE-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)c1ccc3ccccc3c1N2 chembl_34 4.0 4.0 4.0 fungi +YYXIHXKHVZOLIX-UHFFFAOYSA-N COc1ccc(C2NC(=O)c3c(C)cc(C)nc3N2)cc1OC chembl_34 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OUJAFULLCYQRDY-UHFFFAOYSA-N COc1ccc(C2NC(=O)c3c(C)cc(C)nc3N2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FXOIOAGYDXLNIP-UHFFFAOYSA-N COc1cc(C2NC(=O)c3c(C)cc(C)nc3N2)cc(OC)c1OC chembl_34 5.5 5.5 [] [] ['Alkaloids'] gram-positive +WMMMTMGSSOMMQV-UHFFFAOYSA-N COc1ccc(C2NC(=O)c3c(C)cc(C)nc3N2)c(OC)c1 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OKGDZRXYHAXOAC-UHFFFAOYSA-N Cc1cc(C)c2c(n1)NC(c1cccc(Cl)c1Cl)NC2=O chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +OHSCVMLXEGWMLL-UHFFFAOYSA-N Cc1cc(C)c2c(n1)NC(c1cccc(C)c1C)NC2=O chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +YMQIUTQCSMRRBV-UHFFFAOYSA-N CC(=O)Oc1ccc(C2NC(=O)c3c(C)cc(C)nc3N2)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +GHDZWJNYXGKDKT-UHFFFAOYSA-N COc1cc(C2NC(=O)c3c(C)cc(C)nc3N2)ccc1O chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +DLGXESOYMBODTB-UHFFFAOYSA-N Cc1cc(C)c2c(n1)NC(c1cc(C)c(O)c(C)c1)NC2=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KIMIQOFSBRQULA-UHFFFAOYSA-N COc1ccc(C2NC(=O)c3c(C)cc(C)nc3N2)c(O)c1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +LSAIWXXDYBCVPM-UHFFFAOYSA-N Cc1cc(C)c2c(n1)NC(c1ccccc1O)NC2=O chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +MMGFDSOFAJGIFW-UHFFFAOYSA-N Cc1cc(C)c2c(n1)NC(c1ccco1)NC2=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KYAFCFALRONWBB-UHFFFAOYSA-N Cc1cc(C)c2c(n1)NC(c1cccs1)NC2=O chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +IRHKZCMSDBXLIM-UHFFFAOYSA-N COc1ccc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1OC chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TZMZGVOUIPXGSO-UHFFFAOYSA-N COc1ccc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XPELUZFPQLWVQG-UHFFFAOYSA-N COc1cc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)cc(OC)c1OC chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LWTADQYUOUWJTG-UHFFFAOYSA-N COc1ccc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)c(OC)c1 chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IRJQLRAVZDYLTQ-UHFFFAOYSA-N Cc1cc(C)c2c(=O)[nH]c(-c3cccc(Cl)c3Cl)nc2n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ISZYRNJSIOZLFZ-UHFFFAOYSA-N Cc1cc(C)c2c(=O)[nH]c(-c3cccc(C)c3C)nc2n1 chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DOHRQHBDVPGDSW-UHFFFAOYSA-N CC(=O)Oc1ccc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1 chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OUXGVKOKUSIZBR-UHFFFAOYSA-N COc1cc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)ccc1O chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ORRYRPGFUIKYOE-UHFFFAOYSA-N Cc1cc(C)c2c(=O)[nH]c(-c3cc(C)c(O)c(C)c3)nc2n1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RJOPJWXTWZSMKB-UHFFFAOYSA-N COc1ccc(-c2nc3nc(C)cc(C)c3c(=O)[nH]2)c(O)c1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UTGPQTFMIGHLSX-UHFFFAOYSA-N Cc1cc(C)c2c(=O)[nH]c(-c3ccccc3O)nc2n1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MACHSMDOCKSMSK-UHFFFAOYSA-N Cc1cc(C)c2c(=O)[nH]c(-c3ccco3)nc2n1 chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BDJNYOGFLGSCIE-UHFFFAOYSA-N Cc1cc(C)c2c(=O)[nH]c(-c3cccs3)nc2n1 chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VHMQEYMFTIIWOO-UHFFFAOYSA-N O=c1c2ccccc2n2c(-c3ccccc3)nnc2n1-c1ccccc1 chembl_34 4.5 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PJDRLNCSGGPVJE-UHFFFAOYSA-N Cc1ccccc1-c1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 chembl_34 4.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LAIYSKBJRRNKNK-UHFFFAOYSA-N O=c1c2ccccc2n2c(-c3ccccc3Cl)nnc2n1-c1ccccc1 chembl_34 4.5 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WJOGTJFTASWBIM-UHFFFAOYSA-N Cc1ccc(-n2c(=O)c3ccccc3n3c(-c4ccccc4)nnc23)cc1 chembl_34 4.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GMQBELIQBWOHFA-UHFFFAOYSA-N Cc1ccc(-n2c(=O)c3ccccc3n3c(-c4ccccc4C)nnc23)cc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NAIXNYAJUCYADF-UHFFFAOYSA-N Cc1ccc(-n2c(=O)c3ccccc3n3c(-c4ccccc4Cl)nnc23)cc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GUOFMTDYGOIWIZ-UHFFFAOYSA-N COc1ccc(-n2c(=O)c3ccccc3n3c(-c4ccccc4)nnc23)cc1 chembl_34 5.0 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LUMMOHCMBMNJEZ-UHFFFAOYSA-N COc1ccc(-n2c(=O)c3ccccc3n3c(-c4ccccc4C)nnc23)cc1 chembl_34 5.0 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OXXXWHQIBPBDFG-UHFFFAOYSA-N COc1ccc(-n2c(=O)c3ccccc3n3c(-c4ccccc4Cl)nnc23)cc1 chembl_34 5.5 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FIFPVQBDMTVACI-UHFFFAOYSA-N O=c1c2ccccc2n2c(-c3ccccc3)nnc2n1-c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OVADKXVZDMZQTD-UHFFFAOYSA-N Cc1ccccc1-c1nnc2n(-c3ccc(Cl)cc3)c(=O)c3ccccc3n12 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OSAGWOIXVZVHNW-UHFFFAOYSA-N O=c1c2ccccc2n2c(-c3ccccc3Cl)nnc2n1-c1ccc(Cl)cc1 chembl_34 6.0 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UCAVCHMCRUDPED-UHFFFAOYSA-N Cc1ccc(N2C(=S)NN=C3N(c4ccccc4)C(=O)c4ccccc4N32)cc1 chembl_34 4.5 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MOHFIPRPVCCQMH-UHFFFAOYSA-N COc1ccc(N2C(=S)NN=C3N(c4ccccc4)C(=O)c4ccccc4N32)cc1 chembl_34 5.5 5.5 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FSSBKUQZLQRVFQ-UHFFFAOYSA-N Cc1ccc(N2C(=O)c3ccccc3N3C2=NNC(=S)N3c2ccccc2)cc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WRGGAPATDVZQLZ-UHFFFAOYSA-N Cc1ccc(N2C(=O)c3ccccc3N3C2=NNC(=S)N3c2ccc(C)cc2)cc1 chembl_34 4.5 4.5 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MPRJQPOUOKIJON-UHFFFAOYSA-N O=c1c2ccccc2n2c3nc4ccccc4c-3nnc2n1-c1ccccc1 chembl_34 4.0 4.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GKTHXHDFOQSSQR-UHFFFAOYSA-N Cc1ccc(-n2c(=O)c3ccccc3n3c4nc5ccccc5c-4nnc23)cc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XJFMWPOLFVRHMI-UHFFFAOYSA-N COc1ccc(-n2c(=O)c3ccccc3n3c4nc5ccccc5c-4nnc23)cc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NHEITWCTCAWEDJ-UHFFFAOYSA-N O=c1c2ccccc2n2c3nc4ccccc4c-3nnc2n1-c1ccc(Cl)cc1 chembl_34 5.5 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FDDHXTMZYICGMQ-UHFFFAOYSA-N O=C1c2ccccc2N2C(=NNC(=S)N2c2ccccc2)N1c1ccccc1 chembl_34 5.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RDIXQIHIBGIKGU-UHFFFAOYSA-N O=Cc1cc2ccc3ccccc3c2nc1S chembl_34 5.0 5.0 [] [] [] gram-positive +VQZKOHLTUKUWGA-UHFFFAOYSA-N O=Cc1cc2ccc3ccccc3c2nc1[SeH] chembl_34 5.0 5.0 [] [] [] gram-positive +IOWDOMGELQJJBH-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(C)=O chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +GZFJLBOPXXOWQI-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(C)=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +ISNCHWRDOJBQHI-UHFFFAOYSA-N CCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OCC chembl_34 5.0 [] [] ['Alkaloids'] fungi +PZWGINIWZJSZGH-UHFFFAOYSA-N CCOC(=O)NNc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)OCC chembl_34 5.0 [] [] ['Alkaloids'] fungi +KNOFUWSPFVOYCD-UHFFFAOYSA-N CCOC(=O)NNc1[nH]c(-c2ccc(C)cc2)cc1C(=O)OCC chembl_34 4.0 [] [] ['Alkaloids'] fungi +QDCITQZIDDABON-UHFFFAOYSA-N CCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OCC chembl_34 5.0 [] [] ['Alkaloids'] fungi +AEOFNGWQQNIFAD-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c1NNC(=O)C(C)C chembl_34 5.0 [] [] ['Alkaloids'] fungi +OLMLNQYJVZCCNH-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)C(C)C chembl_34 5.0 [] [] ['Alkaloids'] fungi +OVXZJNBYZNBAMV-UHFFFAOYSA-N CCCC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OCC chembl_34 4.5 [] [] ['Alkaloids'] fungi +ZHAMCOBMFSUNMT-UHFFFAOYSA-N CCCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OCC chembl_34 5.0 [] [] ['Alkaloids'] fungi +JZDZVURJECYFOY-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(=O)CC chembl_34 5.0 [] [] ['Alkaloids'] fungi +HVFLMJYHJHTONN-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)CC chembl_34 5.0 [] [] ['Alkaloids'] fungi +DUWKGRLNGGHVEQ-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(=O)CCOC chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OJPCRKKNLRDSPQ-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(=O)CCOC chembl_34 5.0 [] [] ['Alkaloids'] fungi +IMCCLRGLBLUHSE-UHFFFAOYSA-N CC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N chembl_34 6.0 [] [] ['Alkaloids'] fungi +KMRULRZSXILYBB-UHFFFAOYSA-N COc1ccc(-c2cc(C#N)c(NNC(C)=O)[nH]2)cc1 chembl_34 6.0 fungi +XVKVYVVIWSTGQB-UHFFFAOYSA-N CCC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N chembl_34 6.0 [] [] ['Alkaloids'] fungi +CUUIYMDOMMUVAG-UHFFFAOYSA-N CCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N chembl_34 6.0 [] [] ['Alkaloids'] fungi +FHTKISUGVLVJBH-UHFFFAOYSA-N COc1ccc(-c2cc(C#N)c(NNC(=O)C(C)C)[nH]2)cc1 chembl_34 5.0 fungi +PUPFHHCBRSFNEV-UHFFFAOYSA-N CCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N chembl_34 6.0 [] [] ['Alkaloids'] fungi +PRFGSVRQLRGCJC-UHFFFAOYSA-N CCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N chembl_34 5.0 [] [] ['Alkaloids'] fungi +KZRNGYGHAOAZBW-UHFFFAOYSA-N COCC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N chembl_34 5.0 [] [] ['Alkaloids'] fungi +JHLYAQGDYJZMQP-UHFFFAOYSA-N COCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N chembl_34 5.0 [] [] ['Alkaloids'] fungi +IUGHEDOBETTWJD-UHFFFAOYSA-N COCCC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DDQGAQLOUOGDNH-UHFFFAOYSA-N COCCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N chembl_34 6.0 [] [] ['Alkaloids'] fungi +WSSDEBJBTBBUOB-UHFFFAOYSA-N COC(=O)c1cc(-c2ccccc2)[nH]c1NNC(C)=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +MYXAZDCVFYZBMA-UHFFFAOYSA-N COC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(C)=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +XFCXENNZYYFPEW-UHFFFAOYSA-N CCC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +LBPDAXSONNWJIZ-UHFFFAOYSA-N CCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OC chembl_34 6.0 [] [] ['Alkaloids'] fungi +QTMOGYFVFMMULJ-UHFFFAOYSA-N CCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OC chembl_34 6.0 [] [] ['Alkaloids'] fungi +PWKRISZPJOHKMM-UHFFFAOYSA-N CCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +AXWURGSDELOLQL-UHFFFAOYSA-N COCCC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OC chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VYOOSKJNKHHPFQ-UHFFFAOYSA-N COCCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +KVWPPMXROZGWHG-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1NNC(C)=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +NPCKHFXTACZPLT-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c1NNC(C)=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +VBXLSLYIHRZCAI-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(=O)C(C)C chembl_34 5.0 [] [] ['Alkaloids'] fungi +RRGNPPCPXTXSNM-UHFFFAOYSA-N CCCC(=O)NNc1[nH]c(-c2ccc(C)cc2)cc1C(=O)OCC chembl_34 5.0 [] [] ['Alkaloids'] fungi +POXSLNRCGBLWAM-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccccc2)[nH]c1NNC(=O)Cc1ccc(OC)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BHHYYNKNOBJQBX-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccc(C)cc2)[nH]c1NNC(=O)Cc1ccc(OC)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QSJNAFJALFWFMT-UHFFFAOYSA-N O=C1c2nccc(O)c2-c2nc3ccccc3c3ccnc1c23 chembl_34 6.0 6.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +AMHCJQBKGMEAAJ-NZBPQXDJSA-N CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O chembl_34 4.0 ['Coloratane sesquiterpenoids', 'Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +OFWYIUYVHYPQNX-JXFKEZNVSA-N CC(C)=CCc1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21 chembl_34 4.5 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LWTDZKXXJRRKDG-KXBFYZLASA-N CC1(C)C=Cc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@H]32)O1 chembl_34 5.0 5.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NLTOTZSPOYWSSP-IBGZPJMESA-N CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)ccc1O chembl_34 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LQHKFMYWTKORCE-UHFFFAOYSA-N CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O chembl_34 5.0 4.0 ['Flavanones', 'Isoflavanones'] ['Isoflavonoids', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZHPYEBFYLDGZKF-LEWJYISDSA-N COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@@]21O chembl_34 5.0 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JBQLRZGPTDOWQA-QHCPKHFHSA-N CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc(CC=C(C)C)c1O chembl_34 5.0 ['Flavanones', 'Isoflavanones'] ['Isoflavonoids', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LDKAMVCGTURXMH-CPJSRVTESA-N CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)c(CC=C(C)C)c3O[C@@H]21 chembl_34 6.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NDFKTBCGKNOHPJ-AATRIKPKSA-N CCCC/C=C/C=O chembl_34, spark 3.0 3.5 4.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] fungi +LVBXEMGDVWVTGY-VOTSOKGWSA-N CCCCC/C=C/C=O chembl_34, spark 4.0 4.0 4.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] fungi +BSAIUMLZVGUGKX-BQYQJAHWSA-N CCCCCC/C=C/C=O chembl_34, spark 4.0 4.5 5.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] fungi +MMFCJPPRCYDLLZ-CMDGGOBGSA-N CCCCCCC/C=C/C=O chembl_34, spark 4.75 5.0 5.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] fungi +PANBRUWVURLWGY-MDZDMXLPSA-N CCCCCCCC/C=C/C=O chembl_34, spark 5.0 5.0 5.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] fungi +JZQKTMZYLHNFPL-BLHCBFLLSA-N CCCCC/C=C/C=C/C=O chembl_34 4.0 5.0 5.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] fungi +SEPQTYODOKLVSB-UHFFFAOYSA-N CC(C)=CC=O chembl_34 3.0 3.0 4.0 ['Acyclic monoterpenoids', 'Fatty aldehydes'] ['Fatty acyls', 'Monoterpenoids'] ['Fatty acids', 'Terpenoids'] fungi +FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(=O)O chembl_34 3.0 3.0 3.0 ['Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +WWZKQHOCKIZLMA-UHFFFAOYSA-N CCCCCCCC(=O)O chembl_34 3.0 4.0 4.0 ['Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +JARKCYVAAOWBJS-UHFFFAOYSA-N CCCCCC=O chembl_34 3.0 3.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] fungi +GHZIYRPRBMQWSP-ZXUOCUECSA-N COc1ccc2c(c1)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514 chembl_34 4.0 ['Aspidosperma-Iboga hybrid type (Vinca alkaloids)'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZBFUQTFEXPQKQZ-FRYIKTPZSA-N O=C1[C@H](O)[C@]23C=CCN4CC=C5c6cc7c(cc6N1[C@@]5(CC2)[C@@H]43)OCO7 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KANDATZVPJBSEB-HBCLNWRISA-N COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)[C@H](O)[C@@H](O)C(C)(C)O4 chembl_34 4.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +JUVIOZPCNVVQFO-HBGVWJBISA-N C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 chembl_34, coadd_03_01-02-2020 6.0 5.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +JFVKWCYZKMUTLH-AYPBNUJASA-N C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1 chembl_34 6.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GFERNZCCTZEIET-MRXNPFEDSA-N C=C(C)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 chembl_34 5.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ORDAZKGHSNRHTD-UXHICEINSA-N COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4 chembl_34 6.0 ['Isoflavanones', 'Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +AQBZCCQCDWNNJQ-AUSIDOKSSA-N COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4 chembl_34 7.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +JLTNCZQNGBLBGO-MOPGFXCFSA-N COc1cc2c(cc1OC)[C@@H]1C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4 chembl_34 7.0 ['Isoflavanones', 'Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NGQVFILFHVPLFE-UHFFFAOYSA-N COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2 chembl_34 5.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KPSZGBRARBOMHQ-MSOLQXFVSA-N COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4occc4c3O[C@@H]1CO2 chembl_34 6.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CKHVKQDEOBZNIX-UHFFFAOYSA-N COc1cc2c(cc1OC)Oc1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2 chembl_34 5.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XEDCLIOKVSOTJJ-RTRDKWQBSA-N CC(CCO)CC[C@@H]1C(C(=O)O)=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C chembl_34 4.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LTEZVUVZFATCKC-NFSVGJMXSA-N CC(CCO)CC[C@@H]1C(C(=O)O)=CC[C@@H]2C(C)(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]12C chembl_34 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +LNYJPSJEXBTRPO-UHFFFAOYSA-N COc1cc(O)cc(-c2cc3c(O)cccc3o2)c1 chembl_34 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZGLHZPWZOCCDAY-UHFFFAOYSA-N Cc1c(O)cc(CCc2ccccc2)cc1O chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +MUMCCPUVOAUBAN-UHFFFAOYSA-N O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3 chembl_34 4.0 5.0 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +VWNUHNZMJZXAEG-KBXQAUFNSA-N CC(C)=CCC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C chembl_34 4.0 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +NMGCAUZQKXGUAO-ITRBRHPWSA-N C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4[C@](C)(C(=O)O)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +YNRJWLCUSNZCQL-CQRFSKKRSA-N CC(C)=CCC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C chembl_34 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +NWFMVMFBNZSIHF-PKGIXKDLSA-N CO[C@H]1C[C@]2(O[C@H]([C@@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/CC/C(C)=C\C(N)=O)OC)[C@H](OP(=O)(O)O)C2(C)C)O[C@H](C/C=C/c2coc(C)n2)[C@H]1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +PMRINUPHTRWJOC-BZPSDGNJSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)OC(=O)CN(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)OC(=O)CN(C)C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +DFFCAAPJUPLECN-XOHWVXQESA-N COC(=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12 chembl_34, spark 4.0 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UCYVBJBGLQZGCI-DGQCHYMOSA-N C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)[C@@H](OC(C)=O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@]2(C)O1 chembl_34, spark 4.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YMKNHLSWQAAXRA-QJTKOPTISA-N COc1ccc(CCC(=O)c2c(OC)cc(O)c([C@@H](c3ccc(O)cc3)[C@@H](C)[C@H](C)Cc3ccc(O)cc3)c2O)cc1 chembl_34 4.0 ['Chalcones', 'Dibenzylbutane lignans', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XFZJEEAOWLFHDH-NFJBMHMQSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 chembl_34 4.0 4.0 ['Proanthocyanins'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DKTDHUGOEJFFSN-BIENJYKASA-N O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2C[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1 chembl_34 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DKTDHUGOEJFFSN-PJIJBLCYSA-N O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2C[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1 chembl_34 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NWZBNZUABGSPSN-WRYDCQAKSA-N O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]3c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)C3)O1 chembl_34 4.0 ['Proanthocyanins'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QAHZDGAHECEVRM-HXKCHMFGSA-N CC[C@@H](C)[C@H](OC(=O)/C=C/c1ccccc1)[C@H](C)[C@H](O)C/C=C/C=C\C(N)=O chembl_34 6.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +OJAGQZQYWOJBHT-PKJHRQCFSA-N CCC[C@@H](C)[C@H](OC(=O)/C=C/c1ccccc1)[C@H](C)[C@H](O)C/C=C/C=C\C(N)=O chembl_34 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +HCZNVGHFFHRIFM-HXKCHMFGSA-N CC[C@@H](C)[C@H](O)[C@H](C)[C@@H](C/C=C/C=C\C(N)=O)OC(=O)/C=C/c1ccccc1 chembl_34 5.5 ['Cinnamic acids and derivatives', 'Open-chain polyketides'] ['Phenylpropanoids (C6-C3)', 'Linear polyketides'] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +MOJZMWJRUKIQGL-XILRTYJMSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 chembl_34 4.0 ['Proanthocyanins'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NSEWTSAADLNHNH-LSBOWGMISA-N Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4 chembl_34 4.0 ['Proanthocyanins'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GMISZFQPFDAPGI-ZBRHZRBFSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2 chembl_34 4.0 ['Proanthocyanins'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GMISZFQPFDAPGI-CVJZBMGUSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2 chembl_34 4.0 ['Proanthocyanins'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XFZJEEAOWLFHDH-VUGKQVTMSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 chembl_34 5.0 ['Proanthocyanins'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NSEWTSAADLNHNH-TXZJYACMSA-N Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4 chembl_34 4.0 ['Proanthocyanins'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XMOCLSLCDHWDHP-IUODEOHRSA-N Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2 chembl_34, spark 4.0 4.25 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NLZFTTQPFPQXDX-JXYVBPDOSA-N CO[C@@H]1[C@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)CO[C@H]3N3C(=O)/C(=C(O)/C=C/C=C/C=C/C=C/C=C(Cl)/C=C(\C)Cl)C(=O)[C@@H]3CC(N)=O)[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O chembl_34 6.5 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +BJBQDBKMVBSDFN-URPXQMKZSA-N CO[C@@H]1[C@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)CO[C@H]3N3C(=O)/C(=C(O)/C=C/C=C/C=C/C=C/C=C(Cl)/C=C/C=C(/C)Cl)C(=O)[C@@H]3CC(N)=O)[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O chembl_34 7.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +YZIOORMSEXDTKB-OBRNCPAPSA-N C/C(Cl)=C\C(Cl)=C\C=C\C=C\C=C\C=C\C(O)=C1/C(=O)[C@H](CC(N)=O)N([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)C1=O chembl_34 6.5 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +VBOYONXEJMSAAT-UHFFFAOYSA-N CC1=C(CO)C(=O)CC1 chembl_34 4.0 [] [] [] acid-fast +RACSVNLZPYLFSE-IHYPSZGHSA-N C[C@@H]1CC/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]1CO chembl_34 4.0 acid-fast +XOKVHFNTYHPEHN-UHFFFAOYSA-N COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O chembl_34 4.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] acid-fast +NPNNKDMSXVRADT-WEVVVXLNSA-N COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O chembl_34, spark 3.75 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +NVLTYOJHPBMILU-GMDXDWKASA-N N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 chembl_34 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MDIUMSLCYIJBQC-BUHFOSPRSA-N CCCCCC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O chembl_34 3.0 ['Other Octadecanoids'] ['Octadecanoids'] ['Fatty acids'] gram-positive +MKYUCBXUUSZMQB-MKZMYESJSA-N CC/C=C\CC(O)C(O)/C=C/C(O)CCCCCCCC(=O)O chembl_34 3.0 ['Other Octadecanoids'] ['Octadecanoids'] ['Fatty acids'] gram-positive +NEZCMGYOACDFPH-ZQMBXQQMSA-N C=C[C@](C)(CC/C=C(\C)CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 3.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +NBLLRWANAFOKON-ZHZXCYKASA-N COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC chembl_34 3.0 [] [] [] gram-positive +BFLLXOGGWRRMBS-RRDFWYJBSA-N CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C chembl_34 3.0 ['Megastigmanes'] ['Apocarotenoids'] ['Terpenoids'] gram-positive +OAMQOXOLKRBANR-BOCGTDMKSA-N CO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2c3c4c(ccnc4c4ccccc24)C=CN3)O[C@@H]1CO chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FUADXHDEKVHXKW-FFYOZGDPSA-N OC[C@H]1O[C@@H](Oc2c3c4c(ccnc4c4ccccc24)C=CN3)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VJSCHQMOTSXAKB-UOWSJYKBSA-N COc1cc(/C=C/C(=O)NC[C@@H](O)c2ccc(O)cc2)ccc1O chembl_34 3.0 3.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SBYQHVZZSLQSHA-GOSISDBHSA-N O=C1N[C@@H](c2cc3ccccc3[nH]2)CN=C1c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +AQISXXIBBBVKLX-GOSISDBHSA-N O=C1N[C@@H](c2cc3ccc(Br)cc3[nH]2)CN=C1c1c[nH]c2ccccc12 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +YWUKMXVWWWYQPX-GOSISDBHSA-N O=C1NC[C@H](c2c[nH]c3ccccc23)N=C1c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BQZAYRKFIKQDOM-RTBURBONSA-N O=C1N[C@@H](c2cc3ccc(Br)cc3[nH]2)CN[C@@H]1c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 ['Carboline alkaloids', 'Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +OXVVLWOQGFZGEO-OALUTQOASA-N O=C1NC[C@@H](c2c[nH]c3cc(Br)ccc23)N[C@H]1c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +URNUXDFCHWVPIM-SKCSWGLRSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +HSOMTBUZSIVDQK-QYOOOATOSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +HDXIQHTUNGFJIC-FOAHKCLGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 6.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +HSOMTBUZSIVDQK-IPKCVOQPSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 6.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +DFNXUPWTNVNPER-BXOFZLJISA-N C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 6.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +WQLVFSAGQJTQCK-VKROHFNGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +KFPFLSSRTQAZQF-JTQLQIEISA-N O=C1C(O)=C(c2ccc(O)cc2)[C@@H]2CCCN12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DBKWNJBMILFUAO-WOUDXDDQSA-N CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O chembl_34 5.0 ['Polysaccharides'] ['Saccharides'] ['Carbohydrates'] gram-positive +LWOBLAUKUYVZAM-NQWKIUAWSA-N CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O chembl_34, spark 5.0 4.0 ['Polysaccharides'] ['Saccharides'] ['Carbohydrates'] gram-positive +DFGWXZRIFMDDNA-DAZFWBFJSA-N CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]3OC(C)=O)[C@H]2O)[C@@H](O)[C@H]1O chembl_34, spark 5.0 4.0 ['Polysaccharides'] ['Saccharides'] ['Carbohydrates'] gram-positive +HBVOEGGRCJCMLG-DTHCKZEYSA-N C=C(CC/C=C(\C)CO)[C@@H]1CC=C(C)CC1 chembl_34 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +OJYKYCDSGQGTRJ-UGJHJVKRSA-N C=C1[C@H]2CC[C@H](C2)[C@@]1(C)CC/C=C(/C)CO chembl_34 5.0 ['Camphane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +PDEQKAVEYSOLJX-RQGDDBKYSA-N C/C(=C/CC[C@]1(C)C2C[C@@H]3[C@H](C2)C31C)CO chembl_34 5.0 ['Camphane monoterpenoids', 'Santalane sesquiterpenoids'] ['Sesquiterpenoids', 'Monoterpenoids'] ['Terpenoids'] gram-negative +AIEOKRDVEYLFHJ-UHFFFAOYSA-N CCCCc1c(O)cc(CCC)cc1O chembl_34 5.0 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GAZJVWPMPITOLB-UHFFFAOYSA-N CCCCCCc1c(O)cc(CCCCC)cc1O chembl_34 5.0 4.0 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +VERGPVBZPMTZDY-UHFFFAOYSA-N CCCCCCc1c(O)cc(CCC)cc1O chembl_34 6.0 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +XPKLONXIXRADCG-UHFFFAOYSA-N CCCCCCc1c(O)cc(C)cc1O chembl_34 6.0 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GBBAMXSZPPEWFS-VPFRCSFRSA-N C=C1OC(=O)[C@]2(C1=O)[C@H](C)C=CC(=O)[C@H]2O chembl_34 4.0 5.0 5.0 ['Miscellaneous polyketides'] ['Miscellaneous polyketides'] ['Polyketides'] fungi +HLYUQLKTDIGSLM-SSVGBVEASA-N CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)O)OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VZKHONQQPODJMO-HYRPPVSQSA-N CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QLBVBCPJNCEFDN-QLAWMWOCSA-N CC(=O)O[C@H]1[C@H](Oc2ccc(O)cc2[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)O[C@@H](C)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YNGNCNPVDQBKOU-SSFHTVQYSA-N CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O chembl_34, spark 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RCTZLAGQSNDQPU-JZGAJSQJSA-N CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)[C@@H]2OC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O chembl_34, spark 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OQYKTPQIWQGIFZ-BQYPOFGWSA-N CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)[C@@H]2OC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O chembl_34, spark 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ICNDFIPHAKXPNB-DREMMWLKSA-N CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JTQOVBLCPLYXBN-VDBSBOKISA-N C[C@@H]1O[C@@H](Oc2ccc(O)cc2[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O chembl_34, spark 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RYRJSMNUUKUVRF-SFHFMUKZSA-N CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](Oc3ccc(O)cc3[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)[C@@H]2OC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AOSGMEAISQAECD-CJWPEDLKSA-N Cc1c(O)cc2c(c1O)C(=O)[C@H]1C[C@@H](Cl)C(C)(C)O[C@@]1(C[C@H]1C(C)(C)[C@@H](Cl)CC[C@]1(C)O)C2=O chembl_34 5.5 [] [] ['Polyketides', 'Terpenoids'] gram-positive +WDLIKJQSDJDSIK-UXDSUYCGSA-N Cc1c(O)cc2c(c1O)C(=O)C1=C[C@@H](Cl)C(C)(C)O[C@@]1(C[C@H]1C(C)(C)[C@@H](Cl)CC[C@]1(C)O)C2=O chembl_34 5.0 [] [] ['Polyketides', 'Terpenoids'] gram-positive +FSXIFSYEMGCEFU-ZBTFPREESA-N C=C1CC[C@H](Cl)C(C)(C)[C@@H]1C[C@@]12OC(C)(C)[C@H](Cl)C=C1C(=O)c1c(cc(O)c(C)c1O)C2=O chembl_34 6.0 [] [] ['Polyketides', 'Terpenoids'] gram-positive +JCIYFFNGTHMEDE-QBNJFISTSA-N C=C1CC[C@H](Cl)C(C)(C)[C@@H]1C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)c1c(cc(O)c(C)c1O)C2=O chembl_34 5.5 [] [] ['Polyketides', 'Terpenoids'] gram-positive +CAHQKRMVZIQNQP-UHFFFAOYSA-N CCCCCCC1=C(O)C(=O)C(CCCCC)=CC1=O chembl_34 4.0 4.0 [] ['Meroterpenoids'] ['Polyketides'] fungi +PZBPKYOVPCNPJY-UHFFFAOYSA-N C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +GWCZMTHDKIPBNV-HIENCCNZSA-N C[C@H]1CC=C2[C@H](CCCC2(C)C)[C@@]1(C)CCC1=CC[C@H](C2=CC(=O)O[C@H]2O)OC1 chembl_34 6.0 ['Halimane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QNNRBQAZGKCWPB-LYBSOCMJSA-N CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7OC(=O)/C=C/c7ccccc7)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +ASJJKWKDJIMJAC-LBHALBOQSA-N CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c8ccccc8)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 chembl_34 5.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +LLKZNSIXLPVPBZ-JUUKFZBDSA-N O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](O)C=C[C@H]2O chembl_34 5.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] fungi +GNGBJYHHQABICI-JUUKFZBDSA-N O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](O)CC[C@H]2O chembl_34 5.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] fungi +FUHFHTKNERQJIU-UHFFFAOYSA-N Cc1cc(=O)n(C)c2c1C(=O)c1c(C)cc(=O)n(C)c1C2=O chembl_34 5.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BUSRBHRAAYVPFE-UHFFFAOYSA-N CC(Cl)C(=O)c1cc2ccccc2c2ccccc12 chembl_34 6.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] fungi +BDWPZLXMZFOVRU-UHFFFAOYSA-N CC(C)C(O)c1cc2ccccc2c2ccccc12 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] fungi +FNYQZYPPDBWBGS-UHFFFAOYSA-N CC(C)C(=O)c1cc2ccccc2c2ccccc12 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] fungi +SWZSRWSAYAXIBW-UHFFFAOYSA-N CCC(=O)c1cc2ccccc2c2ccccc12 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] fungi +TVQIYBXLEMWNBF-UHFFFAOYSA-N CC(C)C(O)c1ccc2ccccc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GYGXCXXVEPTSQL-UHFFFAOYSA-N CCC(O)c1ccc2ccccc2c1 chembl_34 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] fungi +OCZYIFMCWNRVOW-UHFFFAOYSA-N CC(C)C(=O)c1ccc2ccccc2c1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +QLYPHTMKMPIJNG-UHFFFAOYSA-N CCC(=O)c1ccc2ccccc2c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FLYMDKWKEGXJLA-UHFFFAOYSA-N CCC(O)c1cc(OC)c(OC)c(OC)c1 chembl_34 4.0 ['Minor lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +AXCPQHPNAZONTH-UHFFFAOYSA-N CC(Cl)C(=O)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SJVGALLTUBVOJS-UHFFFAOYSA-N COc1cc(C(=O)C(C)Cl)cc(OC)c1OC chembl_34 5.0 [] [] [] fungi +DOYTXVAKUSDRMY-UHFFFAOYSA-N CC(Cl)C(=O)c1ccc2c(c1)OCO2 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LOANJYULKIBXSA-UHFFFAOYSA-N COc1ccc(C(=O)C(C)Cl)cc1OC chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UBCRYYSRRCGWIJ-UHFFFAOYSA-N COc1cc(C(=O)C(C)Br)cc(OC)c1OC chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NTPQGLLTGPTOAA-UHFFFAOYSA-N CC(Br)C(=O)c1ccc2c(c1)OCO2 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DFIFMYKGEATZJD-UHFFFAOYSA-N COc1ccc(C(=O)C(C)Br)cc1OC chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WQRWUUCMJDKGES-GASLPTIJSA-N COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1.O=C(O)C(F)(F)F chembl_34 4.5 5.0 4.0 [] [] ['Alkaloids'] gram-negative +WXEHVGISBLCNOD-XQQSMPNESA-N COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1 chembl_34 5.0 7.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DXCPAHYLXXPYBO-BTNDMJLGSA-M COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](Cc1ccc(OP(=O)([O-])O)cc1)NP(=O)(O)O.[Na+] chembl_34 5.0 gram-negative +PJSNFQPMJZVUGG-UYFYKNIUSA-N COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YKMZWZCAPFKTLJ-RZVXDDHUSA-N COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C chembl_34 4.0 [] [] [] fungi +TZPXKEYIVMJZOB-UHFFFAOYSA-N CC1(C)C=Cc2c(cc(O)c3c(=O)c4cc(O)ccc4oc23)O1 chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +WONKAIBLCNOWOP-UHFFFAOYSA-N CC(C)=CCc1c(O)cc2oc3c(O)c4c(cc3c(=O)c2c1O)C=CC(C)(C)O4 chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +HAORCLCFRZGQJZ-FZUFEACKSA-N CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 chembl_34 6.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +LFBHIAAGGTTWAT-DNSXXVLGSA-N CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +BKMKMXLHLLWKTQ-UHFFFAOYSA-N CC(Br)C(=O)C1CCCCC1 chembl_34 4.0 [] [] [] fungi +FGVRUUHJVIWSEN-UHFFFAOYSA-N COc1ccc(C(=O)C(C)C)cc1OC chembl_34 4.0 [] [] ['Polyketides'] fungi +SBMSBQOMJGZBRY-UHFFFAOYSA-N CCC(=O)c1ccc(OC)c(OC)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NMYXSFKGIICIIM-UHFFFAOYSA-N CCC(O)c1ccc(OC)c(OC)c1 chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +SPFXCJOKSNXTEG-WRWORJQWSA-N COc1ccc([C@H](O)[C@H](C)Br)cc1OC chembl_34 4.0 [] [] [] fungi +OECPUBRNDKXFDX-UHFFFAOYSA-N CC(C)(C)C(=O)c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RVBJGSPBFIUTTR-UHFFFAOYSA-N CCC(=O)c1ccc2c(c1)OCO2 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LZIMOIPXNDCZGQ-RFFVNIRISA-N C[C@@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5[C@H](O)C[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +KHNOTTSLMUNERG-FNTGSRHESA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]2C1(C)C chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +RIXNFYQZWDGQAE-DFHVBEEKSA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C chembl_34, spark 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +PKFILTNFIVXAID-MEEYSNSNSA-N C/C(=C\C=C\[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5O[C@@H]5O[C@H](CO[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O chembl_34 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +STQISEBYTPHEPL-YIGUUSMJSA-N C[C@@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +LZQYRLWBGILVAK-WKLNDSDUSA-N CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +VLZVGRPEASVNDM-HMBRAYOKSA-N CC(C)C/C=C/C=C/C(=O)NC1=C[C@@](O)(CCC(N)=O)[C@H](O)CC1=O chembl_34 4.0 ['Linear polyenes'] ['Linear polyketides'] ['Polyketides'] fungi +MEGDALVBZDBGAT-BDWKERMESA-N CC(C)C/C=C/C=C/C(=O)NC1=CC(O)(CCC(N)=O)C=CC1=O chembl_34 4.0 ['Linear polyenes'] ['Linear polyketides'] ['Polyketides'] fungi +FIADIPXEFYWJQV-SYNJDHFQSA-N C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 chembl_34 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QVEAUJZPGPUBRC-UHFFFAOYSA-N Cc1oc2cc(CO)cc(O)c2c(=O)c1O chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +PAPGAOZQPFDLRG-VQISRLSMSA-N C[C@@]1([C@@H]2CCC(=O)O2)Oc2cc(CO)cc(O)c2C(=O)[C@H]1O chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +AGPXPIZWMMLJPG-QJBUXTFLSA-N C=C(NC(=O)C(=C)NC(=O)C(=C)NC(=O)c1ccc2c(n1)-c1nc(oc1C)C(=C)NC(=O)C(=C)NC(=O)c1nc(oc1C)/C(=C/C)NC(=O)c1csc(n1)[C@H](OC)NC(=O)c1nc(oc1C)/C(=C\C(C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)c1csc-2n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZKKGYEOMZNZTOJ-ITWBZBEWSA-N CC(C)=CCC(Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)C(C)CO chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NREGVTHCHKOXLC-VXLWULRPSA-N C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccccc1O)CC2=O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GIFKZTHWWIZJET-SFHVURJKSA-N CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HWMUITXPRSEDHI-IMMUGOHXSA-N C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1)CC2=O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NNBXZDZKDHWELJ-KRWDZBQOSA-N COc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(O)cc1O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IPQQRODECSTJDH-UHFFFAOYSA-N COc1cc(C2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(O)cc1O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZJRPDIPXWGIHRB-SBCNVUAESA-N C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O chembl_34 5.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XRYVAQQLDYTHCL-GMTBNIFVSA-N C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LTTQKYMNTNISSZ-KESSSICBSA-N C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KTAQQSUPNZAWEY-UCSBTNPJSA-N C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O chembl_34 5.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YLTPWCZXKJSORQ-ODOSRFNGSA-N C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O chembl_34 5.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OGBMVWVBHWHRGD-KESSSICBSA-N C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VBOYLFNGTSLAAZ-SFHVURJKSA-N CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O chembl_34 5.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PEVCENMPFGEBKL-MGZRWOOSSA-N O=C1C=C2O[C@@H](c3ccc(O)cc3)[C@H]3C2=C(C1=O)[C@H]1c2c(cc(O)cc2[C@@H]2c4c(cc(O)cc43)O[C@H]2c2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1 chembl_34 5.5 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +HMIFNEKPRFKIQX-UHFFFAOYSA-N O=C1c2cc(O)cc3oc(-c4ccc(O)cc4)c(c23)-c2cc(O)cc(O)c2C1c1ccc(O)cc1 chembl_34 5.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +FWPQMKZSFDFHKZ-NDCCRSDUSA-N Oc1ccc([C@@H]2c3cc(O)ccc3[C@@H]3c4c(O)cc(O)cc4[C@@H]2c2c(O)cc(O)c4c2[C@@H]3[C@@H](c2ccc(O)cc2)[C@@H]4c2cc(O)cc(O)c2)cc1 chembl_34 5.5 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +KUTVNHOAKHJJFL-ZSIJVUTGSA-N Oc1ccc([C@H]2Oc3cc(O)cc4c3[C@@H]2c2cc(O)cc3c2[C@@H](c2cc(O)cc5c2[C@@H]4[C@H](c2ccc(O)cc2)O5)[C@H](c2ccc(O)cc2)O3)cc1 chembl_34 5.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +MBGBQHRAJPLAPN-ZYLOEWDGSA-N Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)c5c4[C@@H]2[C@@H](c2ccc(O)cc2)[C@@H]5c2cc(O)cc(O)c2)O[C@H]3c2ccc(O)cc2)cc1 chembl_34 5.5 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +MBGBQHRAJPLAPN-WTEBWGKASA-N Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)c5c4[C@H]2[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc(O)c2)O[C@H]3c2ccc(O)cc2)cc1 chembl_34 5.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +JAYVHSBYKLLDJC-DSNJPTTOSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +SYHNGIDZSPMVHV-UGSZEODBSA-N CC(O)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)C1([C@@]45c6ccccc6N[C@@H]4N4C(=O)[C@]6(C(C)O)SS[C@]4(C(=O)N6C)[C@H]5O)c4ccccc4N[C@@H]1N3C2=O chembl_34 6.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +RXMWCUHVQJFPOO-SOUSOVJZSA-N CC(O)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@@H]1N3C2=O chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +SOXYUWXVVDZFTE-XUJOWKJQSA-N CN1C(=O)[C@]23SS[C@H]1C(=O)N2[C@H]1Nc2ccccc2[C@@]1(c1c[nH]c2ccccc12)[C@@H]3O chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HEFUKQPQMJVIGY-UHFFFAOYSA-O CSc1c(Cc2nccc3c2[nH]c2ccc(O)cc23)n(C)c[n+]1C chembl_34 5.0 gram-positive +XPIXCPCSKJDZLU-LWXJWAPZSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](OC(=O)/C=C\c3ccc(O)cc3)[C@@H]2O)ccc1O chembl_34 4.5 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NFSCOXCDAAETPI-BPBRCFQSSA-N O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](OC(=O)/C=C\c2ccc(O)cc2)[C@@H]1O chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CQIUKKVOEOPUDV-IYSWYEEDSA-N CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +HPNSFSBZBAHARI-RUDMXATFSA-N COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 chembl_34 3.0 4.0 4.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +OSZSVIMATNAOIP-AGWJQUSNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MIWBQDHORMXYDV-FLSVJYGXSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CYMXDVUOZGHVJG-OMPQOHMDSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34, spark 6.0 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GOJSOEQNYFZXTD-XYEPTHLNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GVPCTDRGYRLXLX-AYPBNUJASA-N CC(C)=C1CC[C@@H](C)[C@@](C)(Cc2c[nH]c3ccccc23)[C@@H]1CCC(=O)O chembl_34 5.0 [] [] [] gram-positive +OSFRHUJJEKKRCH-GTMUTZHESA-N C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)CC(C)C)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +UCTQGEZEUWGOLP-RVMSXZCWSA-N C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +PRXYABXGJNKXKE-JQOSQATJSA-N C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +CLMGAZWYZXAAJO-FURQXPDPSA-N C=C/C(C)=C\C[C@]1(C)[C@H](C)CC[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +FKSLEDQKNYSZPO-BQLSBOTOSA-N C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CC(C)C)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +YJKQLKAAMAXUDU-LRBOKHHASA-N C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +LTDDHUQIMJCFPX-YMHHMKOLSA-N CC(C)=CC[C@H]1C[C@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](CC=C(C)C)(C2=O)C1(C)C chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +GJBXIPOYHVMPQJ-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCO chembl_34 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] fungi +ARJWAQIWYIKYBH-UHFFFAOYSA-N O=P(OCCCCCCCCCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OTRRRFIOARCPKJ-UHFFFAOYSA-N O=P(OCCCCCCCCCCCCCCCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MDSRFWFZGINCHJ-UHFFFAOYSA-N O=P(O)(O)OCCCCCCCCCCCCCCCCOP(=O)(O)O chembl_34 4.0 ['Glycerophosphates'] ['Glycerophospholipids'] ['Fatty acids'] fungi +QVOAQWFKNKLVFV-UHFFFAOYSA-N O=P(O)(O)OCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O chembl_34 4.0 ['Glycerophosphates'] ['Glycerophospholipids'] ['Fatty acids'] fungi +ZUVCYFMOHFTGDM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)(O)O chembl_34 4.0 ['Glycerophosphates'] ['Glycerophospholipids'] ['Fatty acids'] fungi +FXKVJCMHBVGXKJ-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C chembl_34 3.0 fungi +WMNWILTUQIUGRX-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C chembl_34 4.0 fungi +DTALMBPGORSXSB-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C chembl_34 4.0 fungi +PUNFUIMDUBRENC-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C chembl_34 6.0 fungi +UPXDNOXBFGEEND-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.Cl chembl_34 6.0 fungi +OJOPMWWLWGHMGV-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C chembl_34 5.0 fungi +SXJZRUHQRDMHGQ-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCl.[Cl-] chembl_34 5.0 fungi +VRDDIOUPEHXVJQ-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCl.[Cl-] chembl_34 6.0 fungi +YVZXEMOXZBDPOK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C.[Cl-] chembl_34 6.0 fungi +IRRMUXIXWVTSRL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C.[Cl-] chembl_34 3.0 fungi +MJIWITQMUJOGBW-UHFFFAOYSA-N O=P(O)(OCCBr)OCCCCCCCCCCCCCCCCOP(=O)(O)OCCBr chembl_34 4.0 ['Glycerophosphoethanolamines'] ['Glycerophospholipids'] ['Fatty acids'] fungi +LMYCSTXQELVSKK-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C chembl_34 3.0 fungi +ZSEJXTAMGBZDEG-UHFFFAOYSA-N C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C chembl_34 5.0 fungi +GKWSZELLSGWGGH-UHFFFAOYSA-N O=P(O)(OCCBr)OCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OCCBr chembl_34 3.0 ['Glycerophosphoethanolamines'] ['Glycerophospholipids'] ['Fatty acids'] fungi +ASJAOJGETFTZHI-UHFFFAOYSA-N OCCCCCCCCCCCCCC#CC#CCCCCc1ccco1 chembl_34 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] acid-fast +AQNHEYASQIWORC-UHFFFAOYSA-N COC(=O)CCCC#CCCCCCCCCCCCCCc1ccco1 chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] acid-fast +MYYCGBYRWZBSPN-CUYPNCLMSA-O CC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@](C)(CC)NC(=O)[C@@H]1CCCCN1C(=O)C(C)(C)NC(=O)[C@@H]1CCCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C[N+]1=C2CCCN2CCC1 chembl_34 4.0 gram-positive +YEHYELQIMQIGQU-VMIGUSPASA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(C)=O)[C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C chembl_34 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XUQRQRKUGBIVEH-WOCFJWJXSA-N CO[C@@H]1C[C@H](C)O[C@@H](C(O)C[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)C1 chembl_34 3.5 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +PBOKTYWXRURPFG-ZHYZYMJSSA-N CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C(C)=C/C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1 chembl_34 5.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +LCDBRGPJMWXDGF-RTEOAJGCSA-N C/C=C/CCCCC(=O)C(C)C(=O)N1CCC[C@@H]1CO chembl_34 4.0 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +WKEODUMIDZIAED-JTQLQIEISA-N O=[N+]([O-])c1c([C@@H](O)c2cc(Cl)cc(Cl)c2O)[nH]c(Cl)c1Cl chembl_34 5.0 4.0 gram-positive +OPEUDILCTNZYOP-UHFFFAOYSA-N COc1c(Cl)cc(Cl)cc1C(=O)c1[nH]c(Cl)c(Cl)c1Cl chembl_34 6.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +VVULWSWLJUXPTK-JTQLQIEISA-N COc1c(Cl)cc(Cl)cc1[C@H](O)c1[nH]c(Cl)c(Cl)c1[N+](=O)[O-] chembl_34 6.0 4.5 gram-positive +UKLMEFSRPRDOLD-YQFWSFKMSA-N CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 chembl_34 5.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +WEBNABJUZWHBQV-JZFYCYHFSA-N CC(=O)O[C@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]12 chembl_34 3.5 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +LIKYNOPXHGPMIH-UHFFFAOYSA-N C=CCc1cc2c(c(OC)c1OC)OCO2 chembl_34 3.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +PSJFPRLDKNCZGQ-OSRSDYAFSA-N CC(=O)O[C@@H]1C=C2C(=O)OC[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 chembl_34 4.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +CANRNZBVKKQKEQ-FFMUKQARSA-N Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1 chembl_34 7.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DXMMIKSQJPJNFC-JAMYLUIBSA-N O=C1CCCN2[C@H]3[C@]45CN6CCCC/C=C\CC[C@]3(C=C(c3nccc7c3[nH]c3c(O)cccc37)[C@H]4CC6)O[C@]2(CC1)C5 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DWZAJFZEYZIHPO-UHFFFAOYSA-N COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1 chembl_34 6.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BZXULYMZYPRZOG-UHFFFAOYSA-N COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NSTDWVVCICGULY-RLJWGYAPSA-N COC(CC(C)C(O)/C=C/C=C/CNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/C(C)=C(\C)[N+](=O)[O-])C1(O)C(C)C(=O)N(C)C12C(=O)OC2C chembl_34 5.0 5.0 gram-positive +WCCHBRULTMYRJM-JWAGBJCSSA-N CC(C)C[C@]1(O)C(=O)C(C)(C)C(=O)C(C)(C)[C@@H]1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O chembl_34 4.0 [] [] ['Terpenoids'] gram-positive +VKHZSJBPCYWANI-XXZDZOCTSA-N CC(C)CC1(O)C(=O)C(C)(C)C(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1=O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-positive +VNFVCQOGUQDMEA-RGIBMUORSA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C1 chembl_34 4.0 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JRSFSLRWEYOFKG-WJSBELDJSA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2OC(C)=O)C1 chembl_34 4.0 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PTURMPOJGSCRLC-WJSBELDJSA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)CO[C@@H]2O[C@@H](COC(C)=O)[C@H](O)[C@H]2O)C1 chembl_34 4.0 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NVQMSTNGSLMEJX-ZESOOZHZSA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)C(=O)O)C1 chembl_34 4.0 ['Norpimarane and Norisopimarane diterpenoids', 'Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OCJCDEIWDLGIQG-PIKHAZSCSA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)CO[C@@H]2O[C@@H](COC(C)=O)[C@H](O)[C@H]2OC(C)=O)C1 chembl_34 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UBPWASPNRWXDEI-UHJNRKMWSA-N CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]3(C)[C@@H]21 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +WHXWXHWHTQFRIM-FAGCWEOESA-N CC(=O)[C@H](CCC=C(C)C)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +WBKKLEFJYBTBOA-GECUDYIRSA-N CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=C[C@@H](O)[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]21 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +RANQPHKSRUUPKK-GPUGMLHBSA-N CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids', 'Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +RURPONOVSASOTO-SKMUELRGSA-N CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7OC(=O)/C=C/c7ccc(O)cc7)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +FBKTWAZEDQGIFA-VCHQRZIOSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +YUDNMOGSYUZUOH-GUMXGHCMSA-N CCCCCCCCCCCCCCCC(=O)O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +BQNITYRHUGZQQB-VCHQRZIOSA-N CC(C)CCCCCCCCCCCCC(=O)O[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +XOJXYISTZJTLHO-GUMXGHCMSA-N CC(C)CCCCCCCCCCCCC(=O)O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +ZXNZLZRRNGBRNT-HAUPEQAHSA-N CCCCCCCCCCCCCCC(=O)O[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +PLOFEGFCNJWYDI-SRDXBBKJSA-N CCCCCCCCCCCCCCC(=O)O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +KIAMZZSFQKUFTI-HAUPEQAHSA-N CC(C)CCCCCCCCCCCC(=O)O[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +BYHBUPHRZJXFCY-SRDXBBKJSA-N CC(C)CCCCCCCCCCCC(=O)O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +MLIFHBNWPHMZJF-ZIFWVBPMSA-N CCCCCCCCCCCCCC(=O)O[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +VDWVALBDLLZBDC-IMKCGBLWSA-N CCCCCCCCCCCCCC(=O)O[C@H](C[C@H](O)[C@H](O)[C@H](C)O)c1coc(Cc2cnco2)n1 chembl_34 6.0 [] [] [] fungi +FATJTRUVRFSESL-HZYNXAPGSA-N COC(=O)[C@@]1(C)C[C@@H]2[C@](C)(CC1=O)C[C@H](O)[C@]1(C)C3=CC=C4C(=CC(=O)C(O)=C4C)[C@]3(C)CC[C@@]21C chembl_34 5.5 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +AHLSIYMTIQLHAO-UHFFFAOYSA-N Oc1c(Cl)cc(Cl)cc1-c1c(Cl)cc(Cl)c(Oc2ccc(Cl)cc2Cl)c1O chembl_34 4.0 [] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] acid-fast +YZCDHRPWTDTXRF-UHFFFAOYSA-N CCC(O)C#CC#CC=C=CCCCCC(=O)O chembl_34 4.0 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +KSAZGINEUAUMNR-UHFFFAOYSA-N CCCC#CC#CC=C=CCCCCCCCC(=O)O chembl_34 5.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +VMBBTKBMFHKNCM-UHFFFAOYSA-N CCCC#CC#CC=C=CCCCCCCC(=O)O chembl_34 5.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +VJQNJJUTVWMRBO-MZBNONOLSA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2nc[n-]/c(=N\OC)c21 chembl_34 6.0 5.0 gram-positive +BKBMJYYFGJXLMV-JHLXXSCWSA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2nc[n-]/c(=N\OC(C)(C)C)c21 chembl_34 5.0 5.0 6.0 acid-fast +VKMLEXNPDUMVEC-MGBJCNELSA-M C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21.[Cl-] chembl_34 6.0 5.0 gram-positive +UJPDKFMROAFFOA-GCMKIPFNSA-N C[C@H]1/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)CC(=O)C(=O)/C=C/C(=O)O[C@@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +KNDPLJZJPQWOMQ-XLSWVBTGSA-N C/C=C(\C)[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1/C=C/C=C/C(=O)O)[C@H](C)CC[C@H]2O chembl_34 4.0 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] fungi +YGIXVFNOSSPFLR-RYAGCBDWSA-N CC1=C[C@@H]2[C@@H]([C@@H](/C=C/C=C/C(=O)O)[C@H]1/C(C)=C/CO)[C@H](C)CC[C@H]2O chembl_34 4.0 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] fungi +GNXOYKGSVQTWOE-UHFFFAOYSA-N Oc1cccc2c(-c3ccc(O)c4c(O)cccc34)ccc(O)c12 chembl_34 4.0 4.0 ['Bisnaphthalenes'] ['Naphthalenes'] ['Polyketides'] fungi +ZDAMBVJOZXCGPS-PYDVXLROSA-N CC(=O)OC/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1O)C2 chembl_34 4.0 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +ZNPSTDZGGZROAZ-OZZZHPNLSA-N CCCCCCCCCCCCCCC[C@H](OC(=O)[C@@H](CCCCN(O)C=O)NC(=O)[C@H]1COC(c2ccccc2O)=N1)[C@@H](C)C(=O)N[C@@H]1CCCCN(O)C1=O chembl_34 2.5 ['Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NLVFTSADLUSKGV-TUEZCROESA-N CC(/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +LKZVTFMHIPKLAI-XUKPIBKZSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4[nH]c5cccc6c5c4CO[C@@H]2[C@H](O[C@H]2C[C@](C)(O)[C@H](N(C)C)[C@H](C)O2)C(=O)OC6)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FSNODJXNXRVAMV-PYICNBCASA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 9.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HRIFYBRRXQXAKA-TUVVMWSLSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3[nH]c4cccc5c4c3CO[C@H]([C@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)C(=O)OC5)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WODKDJPHUGKWRL-HQWQLLSXSA-N C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H]3CC[C@@]2(C)O1 chembl_34 3.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DMGSPHMUQXHMLD-FGEZWTBKSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](COC(=O)[C@@H](C)[C@H](C)O)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)[C@@H](C)CC chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DMGSPHMUQXHMLD-PZVGWISASA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](COC(=O)[C@H](C)[C@@H](C)O)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)[C@@H](C)CC chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ONBYPUFDFAQJFE-FGEZWTBKSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](COC(=O)[C@@H](C)CC)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)[C@@H](C)[C@H](C)O chembl_34 3.5 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ONBYPUFDFAQJFE-PZVGWISASA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](COC(=O)[C@@H](C)CC)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)[C@H](C)[C@@H](C)O chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +PNWQCJJOKSFWGV-CCOFHNDOSA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)[C@@H](C)[C@H](C)O)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)[C@@H](C)CC)O[C@@H]1C chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +PNWQCJJOKSFWGV-GZGUJQLHSA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)[C@H](C)[C@@H](C)O)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)[C@@H](C)CC)O[C@@H]1C chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +XWFYNUFRBKFXIY-WQPRUYDASA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)[C@@H](C)[C@H](C)O)O[C@@H]1C chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +XWFYNUFRBKFXIY-CKNIESFISA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)[C@@H](C)CC)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)[C@H](C)[C@@H](C)O)O[C@@H]1C chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +IEOQKAZHMCCLDM-RICBYGKESA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)[C@@H](C)[C@H](C)O)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)C(C)C)O[C@@H]1C chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +FFQUDPZHNMMQRQ-RICBYGKESA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)C(C)C)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)[C@@H](C)[C@H](C)O)O[C@@H]1C chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +FFQUDPZHNMMQRQ-YLWMHKLNSA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)C(C)C)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)[C@H](C)[C@@H](C)O)O[C@@H]1C chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +QHKWTUIZHFKQCZ-QXVRPKQISA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)[C@@H](C)CC chembl_34 3.5 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DGRGOOVTCYVEDQ-GHYHFUIZSA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)[C@@H](C)CC)O[C@@H]1C chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +UBRLBRKLLFOEPE-RGKUUGFNSA-N CCCCC[C@H]1CCCCCCCCCC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)[C@H](O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]1OC(=O)[C@@H](C)CC)[C@@H](O)[C@@H]2O chembl_34 4.0 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] acid-fast +FEAFVOWMUGCJPB-GLDZGXLHSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC chembl_34 4.0 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] acid-fast +YVZXAELYVSEGBH-CHCQBMGRSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC chembl_34 5.0 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +IEOQKAZHMCCLDM-YLWMHKLNSA-N C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)[C@H](C)[C@@H](C)O)[C@@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3OC(=O)C(C)C)O[C@@H]1C chembl_34 3.5 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +FVSFDNITEZDVAF-CVDCTZTESA-N CC(C)=CCC[C@]1(C)Oc2c(c(O)cc(O)c2C(=O)c2ccccc2)C[C@@H]1O chembl_34 5.0 5.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +CPWFSCYLMXLCDK-SFQUDFHCSA-N CC(C)=CCC/C(C)=C/COc1cc(O)c(C(=O)c2ccccc2)c(O)c1 chembl_34 5.0 5.0 ['Acyl phloroglucinols', 'Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +ZAIQNYMNZNXUAF-FOWTUZBSSA-N CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O chembl_34, spark 6.0 4.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +NUBZMOOMCLFMKK-MBSDFSHPSA-N CC1(C)CCC[C@]2(C)Oc3c(c(O)cc(O)c3C(=O)c3ccccc3)C[C@@H]12 chembl_34 5.0 5.0 5.0 ['Acyl phloroglucinols', 'Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +GVDAJJRPXXFXKC-PTXBXGOCSA-N CCCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](CCCC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C chembl_34 5.5 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +VGOLHAPJYMAXRH-CKHUAROESA-N CCCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C chembl_34, spark 5.0 4.0 5.0 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +QDLHCMPXEPAAMD-QAIWCSMKSA-N COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O chembl_34, coadd_03_01-02-2020 5.75 ['Androstane steroids'] ['Steroids'] ['Terpenoids'] fungi +OBFXRJSCWYURMT-UXGBMSEJSA-N CC(C)[C@@H]1CC[C@H](O)[C@H]2[C@H]3[C@](C)(CC[C@@]21CBr)[C@@H](Br)CC[C@]3(C)O chembl_34 6.0 ['Sphaerane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BIVHKSWAKLEJQJ-UCFXXTBXSA-N CC(C)[C@@H]1CC[C@H](O)[C@H]2[C@H]3[C@](C)(CC[C@@]21CBr)[C@@H](Br)CC(=O)[C@]3(C)O chembl_34 4.0 ['Sphaerane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +REIJBRJPDFHYHQ-IAUSHHJMSA-N CC(C)[C@@H]1CC[C@H](O)[C@H]2[C@H]3[C@@](C)(C=CC(=O)[C@]3(C)O)CC[C@@]21CBr chembl_34 6.0 ['Sphaerane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BDSVYFLMKBMVBZ-OQXMJJEBSA-N CC(C)[C@@H]1C[C@H](OO)C=C2[C@@H]3[C@](C)(O)[C@@H](O)C[C@H](Br)[C@@]3(C)CC[C@@]21CBr chembl_34 5.0 ['Sphaerane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BDSVYFLMKBMVBZ-GMZHDCPSSA-N CC(C)[C@@H]1C[C@H](OO)C=C2[C@@H]3[C@](C)(O)[C@H](O)C[C@H](Br)[C@@]3(C)CC[C@@]21CBr chembl_34 5.0 ['Sphaerane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YZPAZPZQHZGBFE-FSUCBALESA-N CC(C)[C@@H]1C[C@H](O)C=C2[C@H]3[C@](C)(CC[C@@]21CBr)[C@@H](Br)CC[C@@]3(C)O chembl_34 5.0 ['Sphaerane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZFLNGJFWUHGMKC-MAODMQOUSA-N C=CC1=C(C)C(=O)C=C2[C@@]1(O)CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC chembl_34 4.5 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +HTOAHNGZMIHCSH-OXQOHEQNSA-N C=Cc1c(C)c(O)cc2c1CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)O chembl_34 5.0 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +CXOXYGZFBDGZJN-DYESRHJHSA-N C=Cc1c(C)c(O)cc2c1CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC chembl_34 5.0 4.5 4.0 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YGLNWVUKKIIYBF-UHFFFAOYSA-N COc1cc2c(cc(OC)c3cc(C)c(O)cc32)c(C)c1O chembl_34 5.0 5.0 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +OLVDZXLYEJAWNY-NSGGIEJNSA-N C=CC1=C(C)C(=O)C=C2[C@]13O[C@H]3C[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC chembl_34 4.5 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +OONMQCVQEOUVNN-HBGVWJBISA-N C=CC1=C(C)C(=O)C=C2[C@]1(OO)CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC chembl_34 5.0 4.0 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZFLNGJFWUHGMKC-HBGVWJBISA-N C=CC1=C(C)C(=O)C=C2[C@]1(O)CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC chembl_34 5.0 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +VVOAZFWZEDHOOU-UHFFFAOYSA-N C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1 chembl_34, spark 5.0 4.0 5.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +IDQWKBZDANEGNA-UHFFFAOYSA-N CCCCSc1nc(N)c2nnn(Cc3c(F)cccc3F)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HBJNFZZZFFGCBI-UHFFFAOYSA-N CCCCSc1nc2c(ncn2Cc2c(F)ccc(C)c2F)c(=O)[nH]1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FFFXNCSCYRJTDZ-UHFFFAOYSA-N CCCCOc1nc(N)c2[nH]c(=O)n(Cc3c(F)cccc3F)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZBDDRERNGJGTDY-UHFFFAOYSA-N CCCCSc1ncc2ncn(Cc3c(F)ccc(Cl)c3F)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UGZWPZWADDDTRN-UHFFFAOYSA-N CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +PPNSWKUAQGWXCD-UHFFFAOYSA-N CCCCOc1nc(NCc2cccnc2)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZOVRFNZKGPBGLC-UHFFFAOYSA-N CCCCOc1nc(NCc2ccccc2)c2ncn(Cc3c(F)ccc(C)c3F)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KDPDVHGYVJHYIB-UHFFFAOYSA-N CCCCOc1nc(NC)c2ncn(Cc3c(F)cccc3F)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ANECTYLMDYPZJR-UHFFFAOYSA-N CC(=O)NC(C)Oc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +TZGMNOAMINEVIP-UHFFFAOYSA-N CCCCNc1nc(N)c2ncn(Cc3c(F)cccc3F)c2n1 chembl_34 5.0 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +WJYRPMXYXOWJCD-UHFFFAOYSA-N CCC(Oc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1)C(F)(F)C(F)(F)F chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VKAFWYFTZZHVKE-UHFFFAOYSA-N CCCCOc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MGZYECCDJBJINR-UHFFFAOYSA-N CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GPIICZDUEGQUIK-UHFFFAOYSA-N CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YLJKKYGYBWQQIL-UHFFFAOYSA-N CCCCSc1nc(N)c2ncn(Cc3c(F)cccc3F)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FRIIBKAVESFGGT-UHFFFAOYSA-N CCCCSc1nc(N)c2ncn(Cc3cc([N+](=O)[O-])ccc3OC)c2n1 chembl_34 5.0 gram-positive +RKLQTHJMLRFJRC-UHFFFAOYSA-N CCCCSc1nc(N)c2ncn(Cc3cccc([N+](=O)[O-])c3)c2n1 chembl_34 5.0 gram-positive +ZLJLRVDVYFIKJC-UHFFFAOYSA-L CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)C(=O)c1ccc2c(c1)c1cc(ccc1n2CC)C(=O)c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 5.0 5.0 gram-positive +YMKDRGPMQRFJGP-UHFFFAOYSA-M CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-] chembl_34 5.0 5.0 gram-positive +RXBJAKZVGMDJLC-UHFFFAOYSA-M CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 4.0 4.0 gram-positive +QDYDOBBRMHKCLF-UHFFFAOYSA-L CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 4.0 4.0 gram-positive +TVYSUKHEJDLEHH-UHFFFAOYSA-M CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1cc([N+](=O)[O-])cc(c1O)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 5.0 5.0 gram-positive +NGYYEQZNHWZQSE-UHFFFAOYSA-L CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1cc(OC)c(cc1OC)C[N+]1=CN(CC1)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 4.0 4.0 gram-positive +TYPOYFAYRIYIHC-UHFFFAOYSA-L CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1cccc(n1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 5.0 5.0 gram-positive +QDTSKIPNJMOOOD-UHFFFAOYSA-L CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)C(=O)c1ccc2c(c1)c1cc(ccc1n2CC)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 5.0 4.0 gram-positive +WQCGJQKFZNBRDS-UHFFFAOYSA-M CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 4.0 gram-negative +GLESGBGVQOLJOS-UHFFFAOYSA-L CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 4.0 4.0 gram-positive +ULUPUWZFYSQCHH-UHFFFAOYSA-M CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1cc([N+](=O)[O-])cc(c1O)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 5.0 5.0 gram-positive +QGCHPERQEZWTJS-UHFFFAOYSA-L CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1cc(OC)c(cc1OC)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 4.0 gram-negative +VDTRMSHBJKSLHN-UHFFFAOYSA-L CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1cccc(n1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-] chembl_34 5.0 5.0 gram-positive +DMBDZHVALRXOEF-OQNJJOTNSA-N CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O chembl_34 4.0 ['Cyclofarnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +VTLJDPHPVHSVGR-QXRNQMCJSA-N O=C1C(CO)=C[C@@H](O)[C@H]2O[C@@H]12 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +QNJMLCHIKIDXIO-SXGWCWSVSA-N Cc1cc(C)c2occ(/C=C(/c3ccc([N+](=O)[O-])cc3)c3nnn[nH]3)c(=O)c2c1 chembl_34, spark 5.0 4.0 gram-positive +RJSWWHMPTGAMLN-DHDCSXOGSA-N Cc1ccc2occ(/C=C(/c3ccc([N+](=O)[O-])cc3)c3nnn[nH]3)c(=O)c2c1 chembl_34, spark 5.0 4.0 gram-positive +DOVAHFWMZUNBPB-AUWJEWJLSA-N Cc1cc2occ(/C=C(/c3ccc([N+](=O)[O-])cc3)c3nnn[nH]3)c(=O)c2cc1Cl chembl_34, spark 5.0 4.0 gram-positive +ITFNXFGVTDLVHN-ACAGNQJTSA-N O=c1c(/C=C(/c2ccc([N+](=O)[O-])cc2)c2nnn[nH]2)coc2c(Cl)cc(Cl)cc12 chembl_34, spark 5.5 4.0 gram-positive +LVDYMZASPZHYMY-AUWJEWJLSA-N O=c1c(/C=C(/c2ccc([N+](=O)[O-])cc2)c2nnn[nH]2)coc2ccc(F)cc12 chembl_34, spark 5.5 4.0 gram-positive +AWTRBCCCJSATFT-UHFFFAOYSA-N Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cn(C)c2ccc(Cl)cc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +HTZVGKTYPBVWTE-UHFFFAOYSA-N Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +OSQRJYUHXPRSRK-UHFFFAOYSA-N Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ZPFIHEYGLZTEPN-UHFFFAOYSA-N Cn1cc([S+](C)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12 chembl_34 5.0 gram-negative +CHULDGFSKLYERR-UHFFFAOYSA-N Cn1cc([S+](C)[O-])cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 gram-negative +LOWHJWMOXOSROT-UHFFFAOYSA-N Cn1cc(S(C)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12 chembl_34 5.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +RJSRKFGJQVEDGE-UHFFFAOYSA-N Cn1cc(S(C)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +XBLHUPJKCRIOMD-UHFFFAOYSA-N CONS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ORBCLAYMJSUZCM-UHFFFAOYSA-N CONS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HMQHVCVVKIMOKG-UHFFFAOYSA-N CNS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1 chembl_34 5.5 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FDOBHSVTEGSWMI-UHFFFAOYSA-N CNS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1 chembl_34 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +GJJZSYUMMMEVOO-UHFFFAOYSA-N Cn1cc(S(N)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +IJDURAWPESRNLL-UHFFFAOYSA-N Cn1cc(S(N)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +XYLNYSDCPRJMBA-UHFFFAOYSA-N Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1cn(C)c2ccc(Cl)cc12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GBLUNAZCSSKSEV-UHFFFAOYSA-N Cn1c(=O)c2c(-c3oc(S(C)(=O)=O)cc3Cl)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FPPJYOIKKDWUOJ-UHFFFAOYSA-N Cc1oc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IIYOOZPJDRONSJ-JJJMYNALSA-N C[C@H](O)[C@H](Cl)C1=C[C@H](O)[C@@H](C)OC1=O chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +RFRJSDLXLVSACH-UGSJSWHKSA-N C[C@H](Cl)[C@@H](O)C1=C[C@H](O)[C@@H](C)OC1=O chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +NXSCWSXZIHLCCS-BIPBBPDOSA-N COc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12 chembl_34 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HPLGHJKHKJOKPI-PGNJDLBISA-N CC(=O)Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12 chembl_34 6.0 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CYJAFXVWQWMEGQ-GNVPBGHGSA-N CC(=O)Oc1cccc2c1[nH]c1c(C3=C[C@@]4(OC(C)=O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RAVLYMWHELNCTR-QWUYLKCSSA-N C[C@H]([C@@H]1CC[C@H](C)C(=O)O1)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +DRTROQLYCJSMQX-GSULAHQPSA-N C[C@H]([C@@H]1CC[C@H](C)[C@@H](O)O1)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +ABBJZGFTGJXEFF-NRFANRHFSA-N O=Cc1cccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MXDNLNGEMUPQME-NRFANRHFSA-N O=Cc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BJSZQHSFPNCEDK-IBGZPJMESA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c(F)c1 chembl_34 6.5 gram-positive +LOZAVZUKTHXLDR-IBGZPJMESA-N Nc1ccccc1CN1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HMMXPEIFZKZZOG-FQEVSTJZSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(F)c1 chembl_34 6.0 gram-positive +GKKAMHNLOPZZDL-FQEVSTJZSA-N Nc1cccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OCOMWZZJGDCKEG-FQEVSTJZSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c(F)c1 chembl_34 5.5 gram-positive +NDNZQISCWWLCBH-FQEVSTJZSA-N Nc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)cc1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JSKCFDXOOQTXCW-IBGZPJMESA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccccn3)CC2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQMFONFHHOKTJI-IBGZPJMESA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3cccnc3)CC2)c(F)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DVASJYGYMKXIOE-IBGZPJMESA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccncc3)CC2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GOVHTNISAJSOHC-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccco3)CC2)c(F)c1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JSGRAKJAPCWCSL-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccoc3)CC2)c(F)c1 chembl_34 8.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XULIMTZCNBPRKD-IBGZPJMESA-N Cc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)o1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AGIBHBUWRHSRNT-KRWDZBQOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FIBJYSJDTFBRJY-KRWDZBQOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1 chembl_34 7.0 gram-positive +SXMRZWZYZNTAJW-KRWDZBQOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3cccs3)CC2)c(F)c1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IZSNLEPJKREXNK-SFHVURJKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccsc3)CC2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HZOKYJKUTQOJFY-INIZCTEOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Br)s3)CC2)c(F)c1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AMQSWEIRCMESMG-SFHVURJKSA-N Cc1ccsc1CN1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UNWOZKZPSHXYML-SFHVURJKSA-N Cc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)s1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZDIXYHJVIOUKKS-HEMYKJJBSA-N C[C@H]([C@@H]1CC[C@H](C)C(=O)O1)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +CORFMPQUDCDHJY-DEOSSOPVSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccnc5ccccc45)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +KNYNUZKNDGRWTK-QFIPXVFZSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccncc4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QERMFGYMYLKTCL-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccco4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +KBTUHYCTYONGEY-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnnn4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +IBXDWOGXZNFARB-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCCF)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BBMOCQHQSQDMFI-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnoc4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +YYIPDVZMBORVLM-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4ccnn4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BTTNOGHPGJANSW-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnn[nH]4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MKWHQDXCSLNKCJ-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4ncnn4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UPUVYZZRULMXFA-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC#N)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 gram-positive +AMGJMGUVVJRBIR-UHFFFAOYSA-N CCCCSc1nc(NCCN2CCOCC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +USNVGRFCNBRJIY-UHFFFAOYSA-N CCCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UCLRXYWILWWQOP-UHFFFAOYSA-N CCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VXMILTBKDWEHOY-UHFFFAOYSA-N CCCCSc1nc(NC)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ARRSOLITLZPWFN-UHFFFAOYSA-N Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UJSARWRDYIRHJB-UHFFFAOYSA-N Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BSNYIJBRSZUYFC-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GZBBUUFQOIGNGR-UHFFFAOYSA-N Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YGOPFZUOQLMNDO-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2)[nH]n(-c2ccc(Cl)cc2)c1=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZQSIAJFFLQVZEH-UHFFFAOYSA-N Cc1ccc(-n2[nH]c(C)c(C(=O)c3ccc(Cl)cc3)c2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CGTKKSFRYGMNNL-UHFFFAOYSA-N Cc1[nH]n(-c2ccc(C(C)C)cc2)c(=O)c1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] [] acid-fast +HTNQPZMEYCPBQH-UHFFFAOYSA-N Cc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccc(Cl)cc2)n1Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WEQLTEOXNHCQBM-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FLZSKGYBYHRDSP-UHFFFAOYSA-N CC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(=O)c1ccc(Cl)cc1 chembl_34 4.0 [] [] [] acid-fast +YLDNSTOVMVAMSH-UHFFFAOYSA-N Cc1ccc(-n2[nH]c(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VJXGYEPOVQPPFP-UHFFFAOYSA-N CC(C)c1ccc(-n2[nH]c(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LTHMSRPIRAAWHW-UHFFFAOYSA-N Cc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1Cc1ccc(F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FKAGRGBWOYJFMX-UHFFFAOYSA-N Cc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccc(Cl)cc2)n1Cc1ccc(F)cc1 chembl_34 4.0 [] [] [] acid-fast +KGQZPZBQVRXWOJ-UHFFFAOYSA-N Cc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccc(Cl)cc2)n1Cc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 acid-fast +SQRPYZYCCFYIHU-UHFFFAOYSA-N CC(C)c1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(Cl)cc1 chembl_34 4.0 [] [] [] acid-fast +VAOMPGVAPSQHPF-UHFFFAOYSA-N N#Cc1ccc2c(c1)c(=O)[nH]n2C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JEDNMJISUZLCOF-UHFFFAOYSA-N Cn1c(C(=O)n2[nH]c(=O)c3cc(Br)ccc32)cc2cccc(S(=O)(=O)c3ccccc3)c21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IISYNLKOWMKGIM-UHFFFAOYSA-N O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2cc(Br)ccc21 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KCSPSCQLUOTEAY-UHFFFAOYSA-N O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2cc(Cl)ccc21 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CQHYVVQBMVXNDE-UHFFFAOYSA-N O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2cc(OC(F)(F)F)ccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BNFOTWPJPPNAIY-UHFFFAOYSA-N Cn1c(C(=O)n2[nH]c(=O)c3cc(C#N)ccc32)cc2cccc(S(=O)(=O)c3ccccc3)c21 chembl_34 4.5 gram-positive +XDSWKNOTOFNAJR-UHFFFAOYSA-N O=C(c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1)n1[nH]c(=O)c2cc(Br)ccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZZTBKFFNMGGMNA-UHFFFAOYSA-N O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)n1[nH]c(=O)c2cc(Br)ccc21 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZKVGGIDMAKDKMG-UHFFFAOYSA-N O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2cc(C(F)(F)F)ccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DAQBMKGTEDHHRG-UHFFFAOYSA-N O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2ccc(Br)cc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ISEZVZXASOWMSG-UHFFFAOYSA-N O=C(c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1)n1[nH]c(=O)c2ccc(Cl)cc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XMUCZAITKVMDFD-UHFFFAOYSA-N O=C(c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1)n1[nH]c(=O)c2ccc(Cl)cc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OIZZPZRRDZQJPQ-UHFFFAOYSA-N O=C(c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1)n1[nH]c(=O)c2cc(Cl)ccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XIPFBZPJWWPHCE-UHFFFAOYSA-N Cc1ccc2c(c1)c(=O)[nH]n2C(=O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZBJGWXVCUYBBGO-UHFFFAOYSA-N O=C(c1cc(-c2ccccc2)on1)n1[nH]c(=O)c2cc(Br)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HGIHTXUKNGJISA-UHFFFAOYSA-N N#Cc1ccc2c(c1)c(=O)[nH]n2C(=O)c1cc2cccc(S(=O)(=O)c3ccccc3)c2[nH]1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FCIXBJKWKCJGHV-UHFFFAOYSA-N O=C(c1cc2cccc(S(=O)(=O)c3ccccc3)c2[nH]1)n1[nH]c(=O)c2cc(Br)ccc21 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QTJZOWVNQPVQMG-UHFFFAOYSA-N O=C(c1cncc(SCc2ccccc2)n1)n1[nH]c(=O)c2cc(Br)ccc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SJXXHLRSBIRFOO-UHFFFAOYSA-N N#Cc1ccc2c(c1)c(=O)[nH]n2C(=O)c1ccc(S(=O)(=O)N2CCc3cc(Cl)ccc32)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OYGUKKKBQJAWTN-UHFFFAOYSA-N N#Cc1ccc2c(c1)c(=O)[nH]n2C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AQUKKIOEQNQABM-OCYBWPFTSA-N C=C1CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)OC1 chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GTJQZFKMVAAENN-VRIACTIJSA-N C=C1CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)OC1 chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HVYFYLWHQTVZEN-VRIACTIJSA-N C=C1CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=N)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)OC1 chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BLKCWURBKFVJOP-KLKSHWQTSA-N C=C1CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)OC1 chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YAZABUDRZBHVCR-AACDJEBISA-N C=C1CO[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3NC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1 chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NARCYCCTHVWMCE-UHFFFAOYSA-N N#Cc1ccc2c(c1)c(=O)[nH]n2C(=O)c1cc2ccccc2[nH]1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NGTQCGNWXJNERB-UHFFFAOYSA-N Cn1c(C(=O)n2[nH]c(=O)c3cc(C#N)ccc32)cc2ccccc21 chembl_34 4.0 gram-positive +DGOTUAFQOOHORD-UHFFFAOYSA-N N#Cc1c2c(n(-c3ccccc3)c1N)C(=O)c1ncccc1C2=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PLMAILCXOBVPFI-UHFFFAOYSA-N Cc1ccc(-n2c(N)c(C#N)c3c2C(=O)c2ncccc2C3=O)cc1 chembl_34 4.5 fungi +ONHOMHMPWYMIMU-UHFFFAOYSA-N Cc1ccc(-n2c(N)c(C#N)c3c2C(=O)c2ncccc2C3=O)c(C)c1 chembl_34 5.0 fungi +YDEUKNRKEYICTH-UHFFFAOYSA-N Nc1ccc(O)c2ncccc12 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UONKBJPBPFSQHV-XRXSGAQVSA-N CCC(=O)O[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@]1(C)O chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TZMVXLLJHUMGLK-HPUZAVFBSA-N C=CCCC(=O)O[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@]1(C)O chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JYCBBTLJMVVNFJ-GEOKUJMMSA-N CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](OC(=O)CC)[C@@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@@H]1N(C)C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IXBYUWQJDNXQLM-JINKNHOMSA-N C=CCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](OC(=O)CCC=C)[C@@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@@H]1N(C)C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GPOKIWRFZUYVGG-ZFYSGKDHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)[C@@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JEBZGUAFTDLBIV-YLKUYPRWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)[C@@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NBJDIPBYRKNBCR-WDCWLMOWSA-N CCCCCCCC(=O)O[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CXTJWICMIXVYAB-UHFFFAOYSA-N COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2C(=O)Cn2cnc3ccccc32)cc1 chembl_34 4.5 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LCNVZXMJDOGQHW-UHFFFAOYSA-N COc1ccccc1C1C(C)C(=O)C(C)C(c2ccccc2OC)N1C(=O)Cn1cnc2ccccc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +OLZUOULUTZTBDG-UHFFFAOYSA-N CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(=O)CCl)C1c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +AYQPTUIOTFBOQY-UHFFFAOYSA-N CCOC(=O)C1=C(O)CC(c2ccccc2)N(C(=O)Cn2cnc3ccccc32)C1c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RZDVJJXLJLYIMX-UHFFFAOYSA-N CCOC(=O)C1=C(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(c2ccccc2)N(C(=O)CCl)C1c1ccccc1 chembl_34 5.0 acid-fast +GBKOOYWEIMAPGC-UHFFFAOYSA-N CCOC(=O)C1=C(OS(=O)(=O)c2cccs2)CC(c2ccccc2)N(C(=O)CCl)C1c1ccccc1 chembl_34 4.0 [] [] [] acid-fast +UAMIOXFYSOXLHT-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FKBOBGSCOIIFGD-CJNGLKHVSA-N CCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RVDPUENQQQYFQZ-QAPCUYQASA-N CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LZHNVLKCFOLVSY-PBHICJAKSA-N O=CN(O)C[C@@H](CC1CC1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +SIXHKCFBCKWWOC-XLIONFOSSA-N O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QDDZLTVSNABZIK-ZBFHGGJFSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +QLCRSYUVCFYIBU-HIFRSBDPSA-N CCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MRDSCHQXYLDNSX-WBVHZDCISA-N CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DPXBZUPCBINZLE-ZBFHGGJFSA-N O=CN(O)C[C@@H](CC1CC1)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +QTRSCHRIEVLLAQ-MJGOQNOKSA-N O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +YZNULDWRNNKMJD-CJNGLKHVSA-N CCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NRBPDHRILYXIDY-HIFRSBDPSA-N CCCC[C@H](CC(=O)O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZJVYHSQMGIFCOI-DOMZBBRYSA-N CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BDPQRVOASIZZQP-OCCSQVGLSA-N CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OQGLKSMKJDDPFV-CABCVRRESA-N CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)Nc1ccccn1 chembl_34 7.0 [] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +PZKJIDQQPZADAV-UHFFFAOYSA-N COC(=O)c1c2c(n(-c3ccccc3)c1N)C(=O)c1ncccc1C2=O chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NAJGQCSQXJXFGM-UHFFFAOYSA-N COC(=O)c1c2c(n(-c3ccc(C)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HSOFZTXAXGVBMO-UHFFFAOYSA-N COC(=O)c1c2c(n(-c3ccc(OC)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RQWLXKIVNWCBDB-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccccc3)c1N)C(=O)c1ncccc1C2=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +AIKNBSXDEAKQHR-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccc(C)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +CXCGBDFMOBSNDB-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccc(OC)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +BVLKXKKDHNKCLE-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccc(O)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +DOJGMXQATHWUGS-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccc(F)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +BBTCYBOHEHLIOL-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccc(Cl)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +IJHVSNPYBFXACI-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccc(Br)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 4.5 [] [] ['Alkaloids'] fungi +UJQIHWMTMUUPJT-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccc(I)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +LCQSIBVVIHSCEC-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccc(C(F)(F)F)cc3)c1N)C(=O)c1ncccc1C2=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LOQCVFZMBQTWCJ-UHFFFAOYSA-N CCOC(=O)c1c2c(n(-c3ccc(F)c(F)c3)c1N)C(=O)c1ncccc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +YDHJSQRBVZZWMC-UHFFFAOYSA-N Cn1c(N)c(C#N)c2c1C(=O)c1ncccc1C2=O chembl_34 5.0 fungi +XIUJDCBAKIEETL-UHFFFAOYSA-N CCn1c(N)c(C#N)c2c1C(=O)c1ncccc1C2=O chembl_34 5.0 fungi +URMNHHAUVFEMIG-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1 chembl_34 8.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QMFBVGUFEGVPNG-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XVQLAIHJGSGKQJ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1O chembl_34 8.0 [] [] ['Alkaloids'] fungi +LQZKASAOOKCZKL-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1O chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UZVCADMHFJWQMP-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(N(C)C)cc1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OZRQMWIPQPVTRT-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +YDSUTHJTPFUHBP-UHFFFAOYSA-N COc1ccc2oc3c(c(=O)c2c1O)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1C(C)(C4)OC(=O)C1(C)CO)C3=O chembl_34, spark 6.0 5.0 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FJAZFAHKUIAABK-UHFFFAOYSA-N COc1ccc2oc3c(O)c4c(c(O)c3c(=O)c2c1O)-c1c(cc2c(c1O)C(=O)N1C(C)(C2)OC(=O)C1(C)CO)CC4 chembl_34, spark 7.0 5.5 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FMBVVKHYOPPYEC-ABAIWWIYSA-N CC1=C2C(=O)c3c(C)coc3C[C@@]2(C)[C@H](O)CC1=O chembl_34 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +CGBPJGAERNQIPQ-BPLDGKMQSA-N C=C1CCC[C@]2(C)CC[C@@](O)(C(C)C)C(=O)[C@@H]12 chembl_34 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +RLWUPZZWFFGPKU-ABAIWWIYSA-N C=C[C@]1(C)C(=O)c2occ(C)c2C(=O)[C@H]1C(=C)C chembl_34 5.0 ['Elemane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +KELZYRMOEAISJM-UXBLZVDNSA-N C=C1CC/C=C(\C)C(=O)c2occ(C)c2C(=O)C1 chembl_34 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +NAOVCEBACWAEDG-UHFFFAOYSA-N O=C(CO)NCCO chembl_34 4.0 [] [] [] acid-fast +WAUQXKINYVHBDD-UHFFFAOYSA-N CCC(CO)NC(=O)CO chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +AFRFYMZFIJPPDD-UHFFFAOYSA-N O=C(CO)N(CCO)CCO chembl_34 5.0 [] [] [] acid-fast +RWGVUODVPQFWCJ-UHFFFAOYSA-N O=C(CO)N1CCCC1 chembl_34 5.0 [] [] [] acid-fast +ZEGFTEOLGHYWAY-UHFFFAOYSA-N O=C(CO)N1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +PHCSTEJVICOGEJ-UHFFFAOYSA-N O=C(CO)N1CCOCC1 chembl_34 5.0 [] [] [] acid-fast +DWYXBYXEDJCWBM-UHFFFAOYSA-N O=C(CO)N1CCN(C(=O)CO)CC1 chembl_34 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +MKFUWXPEOLVYDW-UHFFFAOYSA-N O=C(CO)NCCc1ccccc1 chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +SRAWRLIXXMDDGD-UHFFFAOYSA-N CC(CO)(CO)NC(=O)CO chembl_34 4.0 [] [] [] acid-fast +MLGKBQAGZVEOFZ-UHFFFAOYSA-N O=C(CO)N1CCN(CCO)CC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +OESLFMGEBKPAHH-UHFFFAOYSA-N O=C(CO)N1CCC(O)CC1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VAAOTOCUFUAGJA-UHFFFAOYSA-N O=C(CO)N1CCCC(O)C1 chembl_34 4.0 [] [] [] acid-fast +NVLLDKQWPMGMPC-UHFFFAOYSA-N O=C(CO)NN1CCOCC1 chembl_34 4.0 [] [] [] acid-fast +HVYWMOMLDIMFJA-DPAQBDIFSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 3.0 3.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +SPSSDDOTEZKOOV-UHFFFAOYSA-N Clc1nc2ccccc2nc1Cl chembl_34 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FXMOAQHARRCFEB-QDTZVGFUSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\NC(N)=S)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +YANRQRJMZMFBNY-FETQAONNSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(N)=S)C=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +MFQQHIHNSRTHGY-PKXGXXONSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(N)=S)C=C4CCCC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +SZYKBSIPQFYSBC-IWLFHJQUSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\Nc3nc4nc5ccccc5nc4s3)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +KBKLKMGFSONIFG-KVOTXBJBSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/Nc4nc5nc6ccccc6nc5s4)C=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +ZVMJWUGBBRUIEX-QIPOFOOPSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/Nc4nc5nc6ccccc6nc5s4)C=C4CCCC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +YUSJPHSHLVVZRA-DYQSUWPFSA-N Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)[C@@H](O)[C@@H](O)C1 chembl_34 5.0 5.5 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +NKESJWREPJJVKK-UHFFFAOYSA-N O=c1c(C(c2ccccc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 chembl_34 3.0 ['Chromones'] ['Chromanes'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +DVXVFWVHRDWMGV-UHFFFAOYSA-N COc1cc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc(OC)c1OC chembl_34 2.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +XBKXBRCTEOYKDB-UHFFFAOYSA-N O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 chembl_34 5.5 gram-positive +CIZAHXSEBMUOAJ-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1cccc(O)c1O)c1c(O)c2ccccc2oc1=O chembl_34 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZFYAQCFDZHJAFS-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1cc([N+](=O)[O-])ccc1O)c1c(O)c2ccccc2oc1=O chembl_34 2.0 gram-positive +CMEFNVYVKZNNGL-UHFFFAOYSA-N COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 chembl_34 2.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WFUFWBKEAWXSJX-UHFFFAOYSA-N Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 chembl_34 2.5 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +GSKXJQZBERQLFV-UHFFFAOYSA-N O=c1c(C(c2ccc(C(c3c(O)oc4ccccc4c3=O)c3c(O)oc4ccccc4c3=O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 chembl_34 2.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +HIZKHUYQODVMDE-QIZIZJAASA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1 chembl_34 6.0 gram-positive +CZGGXUXQVQDQAN-PCHOHSICSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(O)c1 chembl_34 6.0 gram-positive +RPWBJAHLHHGCLR-AUECHSEWSA-N COc1cccc(C[n+]2cn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)c1 chembl_34 6.0 gram-positive +RCUUFPZHAVINMW-PCHOHSICSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(N)c1 chembl_34 6.0 gram-positive +BURTZVZXRBQCCA-PCHOHSICSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(Cl)cc1 chembl_34 6.0 gram-positive +JVWHRDQWSLRXFE-AUECHSEWSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C#N)cc1 chembl_34 6.0 gram-positive +SLXSUSZFJUQQQC-LGFFLQIISA-N CCN(CC)C(=O)c1ccc(C[n+]2cn3cc(C4=C(C(=O)[O-])N5C(=O)[C@H]([C@@H](C)O)[C@H]5[C@H]4C)sc3c2SC)cc1 chembl_34 6.0 gram-positive +JIHBDFOLHREJLJ-PCHOHSICSA-N CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C(=O)O)cc1 chembl_34 6.0 gram-positive +PFMNTEWILSHJPF-HWQWVFPOSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1C[n+]1ccccc1.[Br-].[Br-] chembl_34 6.0 gram-positive +OPPKTBNLXASTRG-HWQWVFPOSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccccc2)c1.[Br-].[Br-] chembl_34 6.0 gram-positive +DJAXQYWJDFYKRE-HWQWVFPOSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C[n+]2ccccc2)cc1.[Br-].[Br-] chembl_34 6.0 gram-positive +RUWCHCKYNVTWBA-HWQWVFPOSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccccc1C[N+]1(C)CCOCC1.[Br-].[Br-] chembl_34 6.0 gram-positive +CGIWBHXGEXEMJH-HWQWVFPOSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]2(C)CCOCC2)c1.[Br-].[Br-] chembl_34 6.0 gram-positive +YKEONIXBGMFNKU-HWQWVFPOSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C[N+]2(C)CCOCC2)cc1.[Br-].[Br-] chembl_34 6.0 gram-positive +IOOLBZIXKNAXED-HWQWVFPOSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]2(C)CCCC2)c1.[Br-].[Br-] chembl_34 6.0 gram-positive +YJWGMXXTXYUXPD-HKGMAOOYSA-N CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2cccc(C(N)=O)c2)c1.[Br-].[Br-] chembl_34 6.0 gram-positive +ITDQVTWRMHPZLZ-GGOSMFOVSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccsc2)c1.[Br-].[Br-] chembl_34 6.0 gram-positive +WEOIEXZLSRGOIU-SZNCMTTGSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2ccc3ccccc3c2)c1.[Br-].[Br-] chembl_34 6.0 gram-positive +IQCYNGBNVVDLKG-HKGMAOOYSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[n+]2cc3sccn3c2)c1.[Br-].[Br-] chembl_34 6.0 gram-positive +ROJXWSULIYPUPG-INRDESRDSA-L CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1.[I-].[I-].[I-] chembl_34 6.0 gram-positive +LNIAKMGZJJPYDI-PCWVBLDGSA-L CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]23CC[N+](CCO)(CC2)CC3)c1.[Br-].[I-].[I-] chembl_34 6.0 gram-positive +LFCNUDRMLSDZDA-JBFGNUOGSA-M CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]23CC[N+](CC(N)=O)(CC2)CC3)c1.[Br-].[I-].[I-] chembl_34 6.0 gram-positive +CSRVUJFNNVECMS-PITKNHCSSA-L CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1cccc(C[N+]23CC[N+](CCCN)(CC2)CC3)c1.[I-].[I-].[I-] chembl_34 6.0 gram-positive +MMCBQBIKKGGPPY-HNNXBMFYSA-N C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1 chembl_34 6.0 [] [] [] acid-fast +XTSISGWVEYZPRB-HNNXBMFYSA-N C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1 chembl_34 6.0 [] [] [] acid-fast +XTHZRUQOVQTXRK-RMKNXTFCSA-N CC(=O)NCCSC(=O)/C=C/c1ccc(OCC=C(C)C)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UCVMKQIIEBIBRF-VQHVLOKHSA-N COc1ccc(/C=C/C(=O)Nc2ccccn2)cc1OC chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +HBSPUANUJWUJJO-JXMROGBWSA-N COc1ccc(/C=C/C(=O)Nc2ccccn2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AEIKATQGFNJLLF-PXQGNLLHSA-N CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)Nc2ccccn2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GXTGKYLVILDAEE-DHZHZOJOSA-N CC(C)=CCOc1ccc(/C=C/C(=O)Nc2ccccn2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LWRQDNUXWLIWDB-VQHVLOKHSA-N COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)ccc1O chembl_34 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +GQFCUJCZKPLDEX-DHZHZOJOSA-N COc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)cc1 chembl_34 3.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FKKFWLUJBLPRSK-VRBBMKBGSA-N CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)cc1 chembl_34 4.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +OYZLSDSQSGHYJT-FMIVXFBMSA-N CC(C)=CCOc1ccc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)cc1 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +WCUQVIWENGYYLR-NIEGGPFSSA-N CC(=O)NCCNC(=O)/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1 chembl_34 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +YSZPAXBIJQGHAA-RMKNXTFCSA-N CC(=O)NCCNC(=O)/C=C/c1ccc(OCC=C(C)C)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +CBBRNCPRKBDBJH-CSKARUKUSA-N COc1cc(/C=C/C(=O)Sc2ccccc2)ccc1O chembl_34 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +VLUIGAOFASAWIQ-DHZHZOJOSA-N O=C(/C=C/c1ccc(O)cc1)Sc1ccccc1 chembl_34 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +FOEBBEXNYBIHQP-SNAWJCMRSA-N COc1cc(/C=C/C(=O)SCCNC(C)=O)cc(OC)c1O chembl_34 4.0 [] [] [] acid-fast +OYDPXLWYIDXIRR-GQCTYLIASA-N COc1cc(/C=C/C(=O)SCCNC(C)=O)ccc1O chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +XGKVJCODKPDCBE-QPJJXVBHSA-N CC(=O)NCCSC(=O)/C=C/c1ccc(O)cc1 chembl_34 4.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +RDAICFGOBQWAPA-VMPITWQZSA-N COc1ccc(/C=C/C(=O)SCCNC(C)=O)cc1 chembl_34 4.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +KICQODLXCSGWLK-GRPHIBLASA-N CC(=O)NCCSC(=O)/C=C/c1ccc(OC/C=C(/C)CC/C=C(/C)CCC=C(C)C)cc1 chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +BEGXPENACHCNCQ-NIEGGPFSSA-N CC(=O)NCCSC(=O)/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +MJRRKQPWEJXMKV-IZHWHUGBSA-N COC(=O)[C@]12Oc3cc4c(c(OC)c3C(=O)C1=C(O)CC[C@@H]2O)-c1cccc2c(=O)on(c12)C4 chembl_34 7.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +RIKYBXAATXJJIK-CIEVZJJWSA-N COC(=O)[C@]12Oc3cc4c(c(OC)c3C(=O)C1=C(O)[C@@H]1O[C@@H]1[C@@H]2O)-c1cccc2c(=O)on(c12)C4 chembl_34 8.0 [] [] ['Polyketides'] fungi +JHZSJUAUTAZKQJ-UHFFFAOYSA-N CCn1c(NC2CCCC2)nc2c(N)ncnc21 chembl_34, spark 4.0 4.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +OIZMRPGGYAMDQX-UHFFFAOYSA-N CCn1c(NCC(C)C)nc2c(N)ncnc21 chembl_34, spark 4.0 4.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +KTJWHJNBTXITCB-UHFFFAOYSA-N Nc1ncnc2c1ncn2C1CCCC1 chembl_34, spark 4.0 4.0 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +LRJWNZUXQJRRDD-UHFFFAOYSA-N CCNc1nc2c(N)ncnc2n1C1CCCC1 chembl_34, spark 4.0 4.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +QYEVCPHBAXJOAS-UHFFFAOYSA-N C1=CC(CCNc2ncnc3[nH]cnc23)CCC1 chembl_34, spark 4.0 5.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +LNERFINZCCFYAO-UHFFFAOYSA-N CN1CCN(Nc2ncnc3[nH]cnc23)CC1 chembl_34, spark 4.0 5.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +DBWZXPRHBNGWOI-UHFFFAOYSA-N c1ccc(NCCNc2ncnc3[nH]cnc23)cc1 chembl_34, spark 4.0 5.0 6.0 ['Purine alkaloids', 'Quinazoline alkaloids'] ['Pseudoalkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OUNRAWGIKYOXGG-UHFFFAOYSA-N CC1CCN(c2ncnc3[nH]cnc23)CC1 chembl_34, spark 4.5 4.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +IVIUIEKELGSJTQ-UHFFFAOYSA-N CCN(CC)CCNc1ncnc2c1ncn2Cc1ccc(F)cc1 chembl_34, spark 4.0 4.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +VNIWVQMIGOVSNM-UHFFFAOYSA-N CC(C)NCCNc1ncnc2c1ncn2Cc1ccc(F)cc1 chembl_34, spark 4.0 4.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +XTWXUHFHEKEBCU-UHFFFAOYSA-N CCN(CC)CCNc1ncnc2c1ncn2C1CCCC1 chembl_34, spark 4.0 4.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +SFEALEODGGEYGC-UHFFFAOYSA-N CC(C)NCCNc1ncnc2c1ncn2C1CCCC1.Cl chembl_34 4.5 4.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +AQQJFHGUTDQWIZ-UHFFFAOYSA-N c1ccc(NCCNc2ncnc3c2ncn3C2CCCC2)cc1 chembl_34, spark 4.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JFSXPLUYIWODIG-UHFFFAOYSA-N Clc1ccc(CNc2ncnc3c2ncn3C2CCCC2)cc1 chembl_34, spark 5.0 4.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +KZRRQVBGCZKTQP-UHFFFAOYSA-N Clc1ccc(CNc2ncnc3c2ncn3C2CCCC2)c(Cl)c1 chembl_34, spark 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +CNJHVRDJFADHCH-UHFFFAOYSA-N Fc1ccc(CNc2ncnc3c2ncn3C2CCCC2)cc1 chembl_34, spark 5.0 4.0 6.0 [] [] ['Alkaloids'] fungi +WENLNJFORRSUQP-UHFFFAOYSA-N Fc1ccc(CNc2ncnc3c2ncn3C2CCCC2)c(F)c1 chembl_34, spark 4.0 4.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +YZDWETQADJACFJ-UHFFFAOYSA-N COc1ccc(CNc2ncnc3c2ncn3C2CCCC2)cc1 chembl_34, spark 4.5 4.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +CTKITXPTJKNAOZ-UHFFFAOYSA-N COc1ccc(CNc2ncnc3c2ncn3C2CCCC2)c(OC)c1 chembl_34, spark 4.0 5.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +OSOOYPDAJRKGLV-UHFFFAOYSA-N CN1CCN(Nc2ncnc3c2ncn3C2CCCC2)CC1 chembl_34, spark 4.0 4.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +XKQZIDUMNPRXIG-UHFFFAOYSA-N C1=CC(CCNc2ncnc3c2ncn3C2CCCC2)CCC1 chembl_34, spark 5.0 5.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +UXABLTLNUQIHID-UHFFFAOYSA-N CC1CCN(c2ncnc3c2ncn3C2CCCC2)CC1 chembl_34, spark 4.0 4.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +UQOHWJRYPOEITP-UHFFFAOYSA-N COc1cnc(-c2ccc(O)c(O)c2)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PTISBUQBEKYVSU-UHFFFAOYSA-N CCOC(=O)c1ncoc1-c1ccc(O)c(O)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IRMGGOONQBEZFX-UHFFFAOYSA-N O=C(NC1CCCC1)c1ncoc1-c1ccc(O)c(O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +XNRLDRIQXQVTPN-UHFFFAOYSA-N C=CCCNC(=O)c1ncoc1-c1ccc(O)c(O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YLZNTCAMAVOLAH-UHFFFAOYSA-N Oc1ccc(-c2cn(Cc3ccccc3)nn2)cc1O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NMYCIHAYVWNSFG-UHFFFAOYSA-N Oc1ccc(-c2ncc(F)cn2)cc1O chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RSMISMNEGXNLRF-UHFFFAOYSA-N Oc1ccc(-c2ccccn2)cc1O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QKYDWYJRAAWEOJ-UHFFFAOYSA-N O=C(NC1CC1)c1ccc(-c2ccc(O)c(O)c2)o1 chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-negative +RKEJNBGWCHCCCB-UHFFFAOYSA-N O=C(NC1CCC1)c1ccc(-c2ccc(O)c(O)c2)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +UUZIUCDTOXNOHT-UHFFFAOYSA-N O=C(NC1CCCC1)c1ccc(-c2ccc(O)c(O)c2)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +UFNOUNZPASMZEM-UHFFFAOYSA-N C=CCCNC(=O)c1ccc(-c2ccc(O)c(O)c2)o1 chembl_34 4.0 [] [] [] gram-negative +RGHGLIUDJMATHB-UHFFFAOYSA-N Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UGMBMYJAUTUEJB-NTEUORMPSA-N Oc1ccc(/C=N/C2CCCCC2)c(O)c1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +BBFRZEWKHAVALH-NTEUORMPSA-N C/C(=N\Nc1nc(C)cs1)c1cccc(O)c1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +LOUPRKONTZGTKE-WZBLMQSHSA-N C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XEEQGYMUWCZPDN-UHFFFAOYSA-N OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +INDBQLZJXZLFIT-UHFFFAOYSA-N COc1cc(NC(C)CCCN)c2ncccc2c1 chembl_34 4.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +KBTNVJNLEFHBSO-UHFFFAOYSA-N CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YOPJXTADGIJCHQ-UHFFFAOYSA-N ClCCNc1ccnc2cc(Cl)ccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YYWCABGPGFGCTN-UHFFFAOYSA-N [N-]=[N+]=NCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 acid-fast +LEADWULWOMGPFG-UHFFFAOYSA-N CCCNCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +IUBMTYVIPGXROV-UHFFFAOYSA-N Clc1ccc2c(NCCNC3CCCCC3)ccnc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ONWNSKYYKRZUHC-UHFFFAOYSA-N Clc1ccc2c(NCCNCc3ccccc3)ccnc2c1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +MCNLIIMMRZOMFX-UHFFFAOYSA-N NCCCCCCNc1ccnc2cc(Cl)ccc12 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +PJJBBZJQBLRRKX-UHFFFAOYSA-N NCCCCCCCCNc1ccnc2cc(Cl)ccc12 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +LMROUWGMTODWCN-UHFFFAOYSA-N NCCCCCCCCCCNc1ccnc2cc(Cl)ccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UWTWMUXPAIGYME-UHFFFAOYSA-N CNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MDGLBILIYIVOHI-UHFFFAOYSA-N CCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +IUBOTNXWWJRACZ-UHFFFAOYSA-N CC(C)Nc1ccnc2cc(Cl)ccc12 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +FPZJKZMRHTUROD-UHFFFAOYSA-N CCCCNc1ccnc2cc(Cl)ccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GGVKCCJAFMRGTA-UHFFFAOYSA-N CCCCNc1ccnc2ccccc12 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SNHOVCPNKMSPEJ-UHFFFAOYSA-N ClCCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GEFCZVFUUHVOAL-UHFFFAOYSA-N CCC(CCl)Nc1ccnc2cc(Cl)ccc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PFGBBZZZWKFPPW-UHFFFAOYSA-N CCOC(=O)COC(Cn1nnc(-c2ccccc2)n1)c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YOLHYLSTDAGJHM-UHFFFAOYSA-N O=C(O)COC(Cn1nnc(-c2ccccc2)n1)c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PCNKUJAUOIQISY-UHFFFAOYSA-N NNC(=O)COC(Cn1nnc(-c2ccccc2)n1)c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IINLOBQFIWXCJX-RWPZCVJISA-N O=C(COC(Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LNGSUUIMFLBVCA-MZJWZYIUSA-N O=C(COC(Cn1nnc(-c2ccccc2)n1)c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MGAZPWIQOUTSEP-UHFFFAOYSA-N Cc1cc(C)n(C(=O)COC(Cn2nnnc2Cc2ccccc2)c2ccc(Cl)cc2)n1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +JVOCGVLUDQGWKQ-UHFFFAOYSA-N Cc1cc(C)n(C(=O)COC(Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CFCSQCDRQFBPKC-UHFFFAOYSA-N Sc1nnc(COC(Cn2nnnc2Cc2ccccc2)c2ccc(Cl)cc2)o1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NHXSGZKZCMXXIL-UHFFFAOYSA-N Sc1nnc(COC(Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)o1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +VEECBTYZMKIXLF-UHFFFAOYSA-N O=C(COC(Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1)NNC(=S)Nc1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GLVLLJHRZLCYHS-UHFFFAOYSA-N O=C(COC(Cn1nnnc1Cc1ccccc1)c1ccc(Cl)cc1)NNC(=S)Nc1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RRNMISGTTQSNOZ-UHFFFAOYSA-N O=C(COC(Cn1nnc(-c2ccccc2)n1)c1ccc(Cl)cc1)NNC(=S)Nc1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LEBLAZFVJYLAIE-UHFFFAOYSA-N Sc1nnc(COC(Cn2nnnc2Cc2ccccc2)c2ccc(Cl)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UYEDITUFSHKEFI-UHFFFAOYSA-N Sc1nnc(COC(Cn2nnnc2Cc2ccccc2)c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GWHFAIPDWDTWLB-UHFFFAOYSA-N Sc1nnc(COC(Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FROSMPUGYSQYPE-UHFFFAOYSA-N Sc1nnc(COC(Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VXTJFTYMOQZSKE-UHFFFAOYSA-N Clc1ccc(C(Cn2nnnc2Cc2ccccc2)OCc2nnc(Nc3ccccc3)o2)cc1 chembl_34, spark 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +QVDCDPKIXBVEPW-UHFFFAOYSA-N Clc1ccc(C(Cn2nnc(-c3ccccc3)n2)OCc2nnc(Nc3ccccc3)o2)cc1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +AYMXBVKMCXCKCR-UHFFFAOYSA-N Clc1ccc(C2Cn3nnnc3Cc3ccccc32)cc1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +AKTOSZNIQYQMMW-ZHACJKMWSA-N Clc1ccc(/C=C/n2nnc(-c3ccccc3)n2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HENVYJRFAJPWQQ-UHFFFAOYSA-N c1ccc2c3c(ccc2c1)OCc1[se]nnc1-3 chembl_34 4.0 3.5 [] [] [] gram-positive +CRDAYFNDQCYGCF-UHFFFAOYSA-N Brc1cccc2c3c(ccc12)OCc1[se]nnc1-3 chembl_34 4.0 3.5 [] [] [] gram-positive +WJDLTZFXGWHERX-UHFFFAOYSA-N Brc1ccc2c3c(ccc2c1)OCc1[se]nnc1-3 chembl_34 4.0 3.5 [] [] [] gram-positive +DDFPCPPLIFGPKC-UHFFFAOYSA-N CC1Oc2ccc3ccccc3c2-c2nn[se]c21 chembl_34 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DAIPSLBLLJEOKH-UHFFFAOYSA-N CC1Oc2ccc3cc(Br)ccc3c2-c2nn[se]c21 chembl_34 3.5 3.0 [] [] [] gram-positive +QMTIIAXXVYEYPA-UHFFFAOYSA-N O=C(Nc1ccccc1)Nc1ccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PSSLCVRCOSBDAA-UHFFFAOYSA-N CC1COc2c(NCc3ccc(NC(=O)Nc4ccccc4)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 4.0 4.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +COHMKAAPCVREIR-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RTOQXPXEQOZAHF-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2F)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FVZQZYBYFQRNGD-LBPRGKRZSA-N COC(=O)NC[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YOOMVBHTCJXKLH-ZDUSSCGKSA-N CCC(=O)NC[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UGKSXRUMBIXEMR-ZDUSSCGKSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCCOCC2)c(F)c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MAPYZFJLLUFACT-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NFEKVYLFRFCSBF-HNNXBMFYSA-N C#Cc1cn(C[C@H]2CN(c3cc(F)c(N4CCCOCC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 [] [] [] gram-positive +CZCITBDIIJXKDH-LLVKDONJSA-N O=C1O[C@@H](CO)CN1c1cc(F)c(N2CCCOCC2)c(F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XHCAZAJLLJMILQ-SFHVURJKSA-N C[Si](C)(C)C#Cc1cn(C[C@H]2CN(c3cc(F)c(N4CCCOCC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +BGHFOQDVSDXRLH-AWEZNQCLSA-N CCC(=O)NC[C@H]1CN(c2ccc(N3CCCOCC3)cc2F)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KGUHPEWWVWHLPX-UHFFFAOYSA-N O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc2ccccc2o1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZVKZMTCHEWNZKQ-DQEYMECFSA-N NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RZELEQFOEREBLK-LOSJGSFVSA-N NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RAQTXLRZWSFQHS-UHFFFAOYSA-N Nn1c(SCC(=O)c2c([O-])on[n+]2-c2ccccc2)nnc(Cc2ccccc2)c1=O chembl_34 7.0 7.0 7.0 fungi +NZJPPDUEAZIICP-UHFFFAOYSA-N Nn1c(SCC(=O)c2c([O-])on[n+]2-c2ccccc2)nnc(Cc2ccc(Br)cc2)c1=O chembl_34 7.0 7.0 7.0 fungi +DBMJZYDYOKIVRC-UHFFFAOYSA-N Nn1c(SCC(=O)c2c([O-])on[n+]2-c2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O chembl_34 7.0 7.0 7.0 fungi +KLKFJSFHEUWDTR-UHFFFAOYSA-N Nn1c(SCC(=O)c2c([O-])on[n+]2-c2ccccc2)nnc(Cc2ccc3c(c2)OCO3)c1=O chembl_34 7.0 7.0 7.0 fungi +LUPRNWGPPHQMGN-UHFFFAOYSA-N Nn1c(SCC(=O)c2c([O-])on[n+]2-c2ccccc2)nnc(Cc2ccc([N+](=O)[O-])cc2)c1=O chembl_34 6.5 7.0 7.0 fungi +FTXJJULFJREWIL-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1 chembl_34 7.0 7.0 7.0 fungi +QHHSTUWORVNIKT-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccc(Br)cc3)c(=O)n2N)cc1 chembl_34 7.0 7.0 7.0 fungi +BQVFRYVDPQANRF-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)n2N)cc1 chembl_34 7.0 7.0 7.0 fungi +UAPQUWRXFOZJOM-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccc4c(c3)OCO4)c(=O)n2N)cc1 chembl_34 7.0 7.0 7.0 fungi +KDEGATLFGWVJLZ-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccccc3)c(=O)n2N)cc1 chembl_34 7.0 7.0 7.0 fungi +QBVWWXTZEAUAGF-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccc(Br)cc3)c(=O)n2N)cc1 chembl_34 7.0 7.0 7.0 fungi +DDTZEDYGZHZBAV-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nnc(Cc3ccc(Cl)cc3)c(=O)n2N)cc1 chembl_34 7.0 7.0 7.0 fungi +NQCSQVWGCQURCC-GFCCVEGCSA-N NC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IMFPFIQLNAZUHE-CYBMUJFWSA-N CNC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RISPHGCUOKSMSN-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OJUXFINYEZERFT-AWEZNQCLSA-N CC(C)(C)OC(=O)NC[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HEAVHUIRLVOPBK-CYBMUJFWSA-N NC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CQXHMHULCRZDGW-CQSZACIVSA-N CNC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +INGYGVUVQLRPCC-HNNXBMFYSA-N COC(=O)NC[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZCNFPUQXHICOKE-INIZCTEOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCCOCC2)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VYPFGNIHOQAMRA-KRWDZBQOSA-N CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1 chembl_34 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KFDRNWLHKNFZIK-SNVBAGLBSA-N NC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2F)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XDIHUBIXXLDERS-LLVKDONJSA-N CNC(=O)[C@H]1CN(c2cc(F)c(N3CCCOCC3)c(F)c2F)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZTJPOOVFDHPWLH-HNNXBMFYSA-N CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DLTHRUDBZDLHLQ-CYBMUJFWSA-N NC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXWFAJAHYKLJHF-CQSZACIVSA-N CNC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1 chembl_34 4.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRRIMVWABNHKBX-UHFFFAOYSA-N COc1cccc(CN)c1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +LQSZSWBMLMGWPC-UHFFFAOYSA-N COc1cccc(C(N)=S)c1 chembl_34 3.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +DVUJVMMFEBNGPA-UHFFFAOYSA-N COc1cccc(C(=O)NO)c1 chembl_34 2.0 [] [] ['Alkaloids'] gram-positive +NDOYNKFWOCOOIR-UHFFFAOYSA-N CCOc1cccc(C(N)=O)c1 chembl_34 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +LYVBJVKUMUKIQD-UHFFFAOYSA-N COc1cccc(C(N)=O)c1F chembl_34 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +RJXPZBIQUGIJAB-UHFFFAOYSA-N COc1ccc(F)c(C(N)=O)c1 chembl_34 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JWQAQJXFEPQZIV-UHFFFAOYSA-N COc1ccc(F)c(C(N)=O)c1F chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +AZUOJQIOSGRMMS-UHFFFAOYSA-N COc1ccc(Cl)c(C(N)=O)c1F chembl_34 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +CGBSBLJPTFJTLZ-UHFFFAOYSA-N CCCOc1cccc(C(N)=O)c1 chembl_34 3.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DSCIKRRACNLYCA-UHFFFAOYSA-N CCCCOc1cccc(C(N)=O)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +NFXOVWXBSNCJHL-UHFFFAOYSA-N CCCCCOc1cccc(C(N)=O)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +XCYVIYXUXPDZBQ-UHFFFAOYSA-N CCCCCCOc1cccc(C(N)=O)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +XZBJFDQGJNWCPP-UHFFFAOYSA-N CCCCCCCOc1cccc(C(N)=O)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +AVXRLGFVTNUKEW-UHFFFAOYSA-N CCCCCCCCOc1cccc(C(N)=O)c1 chembl_34 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +MVQTWDMIBVXQMY-UHFFFAOYSA-N CCCCCCCCCOc1cccc(C(N)=O)c1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +VPRZDTWSFWWGJI-UHFFFAOYSA-N CCCCCCCCCCOc1cccc(C(N)=O)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DTESQYSYSSZPNF-UHFFFAOYSA-N CCCCCCCCCCCOc1cccc(C(N)=O)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +FBXSRYHWFQZJSW-UHFFFAOYSA-N CCCCCCCCCCCCOc1cccc(C(N)=O)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +SSPLTZPXXOEKGW-UHFFFAOYSA-N CCCCCCCCCOc1cccc(C(N)=O)c1F chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +MOIHEMFKDLPYEJ-UHFFFAOYSA-N CCCCCCCCCOc1ccc(F)c(C(N)=O)c1 chembl_34 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +BZGGBMDKYHXKCU-UHFFFAOYSA-N CCCCCCCCCOc1ccc(F)c(C(N)=O)c1F chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +ZVAHUZYREVPBHL-UHFFFAOYSA-N CCCCCCCCCOc1ccc(Cl)c(C(N)=O)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MUWLSUSBDHLVQG-UHFFFAOYSA-N CCCCCCCCCOc1ccc(F)c(C(N)=O)c1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KIHOFSYLWJBRDR-UHFFFAOYSA-N O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc2ccccc2o1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XSHZGRKHRQMTMY-UHFFFAOYSA-N CCc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MECFTASOBLVXHA-UHFFFAOYSA-N O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cc2ccccc2o1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HNRIJTIOXSDKEC-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)cc1 chembl_34, spark 4.0 4.0 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MTCMHCDUOKFLIW-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccccc3)nc2c1)c1cc2ccccc2o1 chembl_34, spark 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HMBMBOASMHPNEG-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccc(Br)cc3)nc2c1)c1cc2ccccc2o1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IEXBOXZPSDTCOH-UHFFFAOYSA-N Cc1ccc(Cc2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UBALZKNCDPPNOO-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccc(F)cc3)nc2c1)c1cc2ccccc2o1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YBLBHDHAQDKDCM-UHFFFAOYSA-N O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1cc2ccccc2o1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WAWKJWKDJOZEIC-YZJUSKHDSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C4=C[C@]5(C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@]12C)NC(=S)N4)C(C)C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +BUVXUFKRQYZWBF-HREVSRIXSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C4=C[C@]5(C[C@@H](Cl)CC[C@]5(C)[C@H]3CC[C@]12C)NC(=S)N4)C(C)C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +PMFXIVSVQGFFSU-YZJUSKHDSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C4=C[C@]5(C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@]12C)NC(=O)N4)C(C)C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +QARMLJDMOOZDDA-HREVSRIXSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C4=C[C@]5(C[C@@H](Cl)CC[C@]5(C)[C@H]3CC[C@]12C)NC(=O)N4)C(C)C chembl_34 4.0 4.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +QVCWNOOYPWQRKH-FLFQWRMESA-N Clc1cccc(CO/N=C2\c3ccccc3CCC2Cn2ccnc2)c1 chembl_34 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XQAOJSXURFTRBV-LVWGJNHUSA-N Cc1cccc2c1CCC(Cn1ccnc1)/C2=N/OCc1cccc(Cl)c1 chembl_34 6.0 6.0 4.0 [] [] ['Alkaloids'] gram-positive +UEIXYWMZTTWIMC-FLFQWRMESA-N Clc1cccc2c1CCC(Cn1ccnc1)/C2=N/OCc1ccccc1 chembl_34 6.0 5.5 5.0 [] [] ['Alkaloids'] gram-positive +VKBZQHADNHLLNX-FLFQWRMESA-N Brc1cccc2c1CCC(Cn1ccnc1)/C2=N/OCc1ccccc1 chembl_34 6.0 6.0 4.0 [] [] ['Alkaloids'] gram-positive +WBKWECCRTHPSCY-DAFNUICNSA-N Clc1cccc(CO/N=C2\c3cccc(Br)c3CCC2Cn2ccnc2)c1 chembl_34 6.0 6.0 4.0 [] [] ['Alkaloids'] gram-positive +DOTZRIHVYWVWNM-DAFNUICNSA-N Fc1cccc2c1CCC(Cn1ccnc1)/C2=N/OCc1cccc(Cl)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CRSHMBRRKPORJL-LNVKXUELSA-N c1ccc(CO/N=C2\c3ccccc3CCC2Cn2ccnc2)cc1 chembl_34 5.0 5.5 4.0 [] [] ['Alkaloids'] gram-negative +OFFXBJHZOUXSKB-GYHWCHFESA-N Cc1cccc2c1CCC(Cn1ccnc1)/C2=N/OCc1ccccc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +UQIFMBVDDHKBKB-FLFQWRMESA-N Fc1cccc2c1CCC(Cn1ccnc1)/C2=N/OCc1ccccc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +WBKWECCRTHPSCY-NJNXFGOHSA-N Clc1cccc(CO/N=C2/c3cccc(Br)c3CCC2Cn2ccnc2)c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +YJIBVDFYZHNRHZ-QQTULTPQSA-N Clc1cccc(CO/N=C2\c3cccc(Br)c3CCC2Cn2cncn2)c1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +UEIXYWMZTTWIMC-DARPEHSRSA-N Clc1cccc2c1CCC(Cn1ccnc1)/C2=N\OCc1ccccc1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PVJCCABRALTXFY-DAFNUICNSA-N Cc1cccc2c1CCC(Cn1cncn1)/C2=N/OCc1cccc(Cl)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +URAYPICRQYYQJJ-QQTULTPQSA-N Clc1cccc(CO/N=C2\c3cccc(Cl)c3CCC2Cn2cncn2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OVGYSJWWVVDXKU-GFMRDNFCSA-N Brc1cccc2c1CCC(Cn1cncn1)/C2=N/OCc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QVCWNOOYPWQRKH-DARPEHSRSA-N Clc1cccc(CO/N=C2/c3ccccc3CCC2Cn2ccnc2)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +KUFGZSTZNNRFOO-GFMRDNFCSA-N Clc1cccc(CO/N=C2\c3ccccc3CCC2Cn2cncn2)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +NLVVXARCANRDKT-ATJXCDBQSA-N c1ccc(CO/N=C2\c3ccccc3CCC2Cn2cncn2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +LOBCVQJCZPYNLO-FLFQWRMESA-N Cc1cccc2c1CCC(Cn1cncn1)/C2=N/OCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PEDWQXLPDWKZOZ-GFMRDNFCSA-N Clc1cccc2c1CCC(Cn1cncn1)/C2=N/OCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DNIILOMKOTUYFX-GFMRDNFCSA-N Fc1cccc2c1CCC(Cn1cncn1)/C2=N/OCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ILOHYGVRCSMWDG-QQTULTPQSA-N Fc1cccc2c1CCC(Cn1cncn1)/C2=N/OCc1cccc(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PFVSUJLJFXJPMF-DNSWMBNWSA-N C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(C)c(=O)c1C chembl_34 10.0 ['4-pyrone derivatives', 'Open-chain polyketides'] ['Cyclic polyketides', 'Linear polyketides'] ['Polyketides'] gram-negative +KARZXNDNDLSNJC-KNFPSKTJSA-N C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(CC)c(=O)c1C chembl_34 10.0 ['4-pyrone derivatives', 'Open-chain polyketides'] ['Cyclic polyketides', 'Linear polyketides'] ['Polyketides'] gram-negative +VKAOERDMNZUNBK-HWMDAMIQSA-N C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)cc(=O)c1C chembl_34 10.0 ['4-pyrone derivatives', 'Open-chain polyketides'] ['Cyclic polyketides', 'Linear polyketides'] ['Polyketides'] gram-negative +CSEXVIOYIBKSFG-OSMKVLJESA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCN(C)C)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GVBBSSNPCAEFSY-DNSOLZRPSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCC(=O)N4CCN(C)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UPJILBVFMLPXHM-LFBRNOOCSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCNC(=O)CN4CCOCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CMHBSBXLXUUEAE-PKUZTAEDSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCNC(=O)CN(C)C)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UTDGKYGYXGDNNT-GOEYGBDMSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCCN(C)C)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IHXQGBZQMKTZGI-DDKZQSMASA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCCN4CCN(C)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OQKWJKQHSYFRDN-GOEYGBDMSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N(C)CCN(C)C)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DFQVXYMGHROKDN-LFBRNOOCSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N4CCN(CC(=O)N(C)C)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BWCXVLNREMJDMQ-OSOWYNGYSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCCN4CCOCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FLZXDMPHJBJNLG-UMNFMQIXSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCNC(N)=O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KOKASQQJFQLTBX-GOEYGBDMSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N4CCN(C)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VJLHUCDTDHIHTI-SGFZBOAKSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCN)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GNEYGUILFLRTAY-OUSZAWPBSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCNCC(O)CO)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ABFLENNUCCPFIK-PYICNBCASA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 5.5 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ATHBTCOFQCXOFU-DDKZQSMASA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(OC)c(-c3nc(C(=O)NCCCN4CCOCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IIMPTFYRDZFUHW-GEBYQFPSSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(OC)c(-c3nc(C(=O)NCCCN4CCN(C)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YQZLKWSBUMZDDS-SIXCJEIGSA-N CN1C[C@H](c2ccccc2)[C@]2(CCC/C(=C\c3ccccc3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 chembl_34 5.0 [] [] [] acid-fast +HUBSLFYEIIIZQB-NAPBLXKWSA-N CN1C[C@H](c2ccc(Cl)cc2)[C@]2(CCC/C(=C\c3ccc(Cl)cc3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 chembl_34 5.0 [] [] [] acid-fast +AGIRJMNLRPFDMT-UOZOOGAGSA-N Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@@]32C(=O)c3cccc4cccc2c34)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HGSUIZSEXOUICE-FMZNEJFNSA-N COc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)CN(C)[C@@]32C(=O)c3cccc4cccc2c34)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CLDBAYKSLOQJMU-GBKFODBDSA-N CN1C[C@H](c2ccccc2Cl)[C@]2(CCC/C(=C\c3ccccc3Cl)C2=O)[C@]12C(=O)c1cccc3cccc2c13 chembl_34 5.0 [] [] [] acid-fast +XJKVZWIFMNJIAO-YJXWNMHZSA-N Cc1ccccc1/C=C1\CCC[C@@]2(C1=O)[C@@H](c1ccccc1C)CN(C)[C@@]21C(=O)c2cccc3cccc1c23 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MJLACLKERGZVIC-BSLASGBDSA-N CN1C[C@H](c2cccc(F)c2)[C@]2(CCC/C(=C\c3cccc(F)c3)C2=O)[C@]12C(=O)c1cccc3cccc2c13 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OYTHFUDKIXQRLW-ZXKORXHPSA-N CN1C[C@H](c2ccc(Cl)cc2Cl)[C@]2(CCC/C(=C\c3ccc(Cl)cc3Cl)C2=O)[C@]12C(=O)c1cccc3cccc2c13 chembl_34 6.0 [] [] [] acid-fast +UAGNRKPYAFJOAO-VCZNIPNBSA-N CN1C[C@H](c2cccc3ccccc23)[C@]2(CCC/C(=C\c3cccc4ccccc34)C2=O)[C@]12C(=O)c1cccc3cccc2c13 chembl_34 5.0 [] [] [] acid-fast +KYDWUOGAEQRZMB-KYMYMVILSA-N O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccccc1)[C@]21CCC/C(=C\c2ccccc2)C1=O chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RBJAZOOXHYZDMX-SAOSFIDQSA-N O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O chembl_34 5.0 [] [] [] acid-fast +LJXFLWBQBDJZEQ-SGKSMGLDSA-N Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@H](c2ccccc2)N[C@@]32C(=O)c3cccc4cccc2c34)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SRLAZVAJADSVCJ-SAOSFIDQSA-N O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccc(F)cc1)[C@]21CCC/C(=C\c2ccc(F)cc2)C1=O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MTIGDRNTDVVTCC-AEFWWWAKSA-N O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccccc1Cl)[C@]21CCC/C(=C\c2ccccc2Cl)C1=O chembl_34 6.0 [] [] [] acid-fast +NQPHRTLAJKSQGN-UQCCMASTSA-N Cc1ccccc1/C=C1\CCC[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@H](c1ccccc1)N[C@@]21C(=O)c2cccc3cccc1c23 chembl_34 6.0 [] [] [] acid-fast +CNGJBHUQLBJQPL-XTQYJSETSA-N O=C1c2cccc3cccc(c23)[C@]12N[C@@H](c1ccccc1)[C@H](c1ccc(Cl)cc1Cl)[C@]21CCC/C(=C\c2ccc(Cl)cc2Cl)C1=O chembl_34 6.0 [] [] [] acid-fast +ZJJASYBMJMQRJV-MTFYKLSSSA-N O=C1c2cccc3cccc(c23)[C@]12N1CSC[C@H]1[C@H](c1ccccc1)[C@]21CCC/C(=C\c2ccccc2)C1=O chembl_34 5.0 [] [] [] acid-fast +UNQRFQQQBGCMES-OMEZVWISSA-N O=C1c2cccc3cccc(c23)[C@]12N1CSC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O chembl_34 5.0 [] [] [] acid-fast +VGBRRIFQQAUDPN-ZHRVETLXSA-N Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CSCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SSOUBKOWPRDGSW-OMEZVWISSA-N O=C1c2cccc3cccc(c23)[C@]12N1CSC[C@H]1[C@H](c1ccc(F)cc1)[C@]21CCC/C(=C\c2ccc(F)cc2)C1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DJTBQGVDGYLPDP-SNJCCVDBSA-N O=C1c2cccc3cccc(c23)[C@]12N1CSC[C@H]1[C@H](c1ccccc1Cl)[C@]21CCC/C(=C\c2ccccc2Cl)C1=O chembl_34 6.0 [] [] [] acid-fast +QJSFZGGXZCECIZ-KHQFBFEWSA-N Cc1ccccc1/C=C1\CCC[C@@]2(C1=O)[C@@H](c1ccccc1C)[C@@H]1CSCN1[C@@]21C(=O)c2cccc3cccc1c23 chembl_34 6.0 [] [] [] acid-fast +QLNVNFUFXIXPRW-IOPCWNEESA-N O=C1c2cccc3cccc(c23)[C@]12N1CSC[C@H]1[C@H](c1ccc(Cl)cc1Cl)[C@]21CCC/C(=C\c2ccc(Cl)cc2Cl)C1=O chembl_34 6.0 [] [] [] acid-fast +FZOYHRDKUDPLHY-XFNJGQHBSA-N O=C1c2cccc3cccc(c23)[C@]12N1CCC[C@H]1[C@H](c1ccccc1)[C@]21CCC/C(=C\c2ccccc2)C1=O chembl_34 5.0 [] [] [] acid-fast +ZHLUVZLBVXFTAL-LKDLBOPUSA-N O=C1c2cccc3cccc(c23)[C@]12N1CCC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21CCC/C(=C\c2ccc(Cl)cc2)C1=O chembl_34 6.0 [] [] [] acid-fast +WXMNRQIOTYBATA-IASIXLAQSA-N Cc1ccc(/C=C2\CCC[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)[C@@H]2CCCN2[C@@]32C(=O)c3cccc4cccc2c34)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GMYATTZQXIPXRT-LKDLBOPUSA-N O=C1c2cccc3cccc(c23)[C@]12N1CCC[C@H]1[C@H](c1ccc(F)cc1)[C@]21CCC/C(=C\c2ccc(F)cc2)C1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LOMASHBXWRAFRC-PIUPXFRZSA-N O=C1c2cccc3cccc(c23)[C@]12N1CCC[C@H]1[C@H](c1ccccc1Cl)[C@]21CCC/C(=C\c2ccccc2Cl)C1=O chembl_34 6.0 [] [] [] acid-fast +ULNFTKLPSPLCOL-UHFFFAOYSA-L [Br-].[Br-].c1cc2cc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2 chembl_34 5.0 5.0 gram-positive +UAPHUDIYDSPRST-UHFFFAOYSA-L [Br-].[Br-].c1cc2nc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2 chembl_34 4.0 5.0 gram-negative +PDRKZSCRUXHJRO-UHFFFAOYSA-L [Br-].[Br-].c1cc2cc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2 chembl_34 4.0 4.0 gram-positive +MKSGHDXPJSMECL-UHFFFAOYSA-L [Br-].[Br-].c1cc2nc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2 chembl_34 5.0 5.0 gram-positive +FLDUAURHGYAKGA-UHFFFAOYSA-L [Br-].[Br-].c1cc2cc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2 chembl_34 5.0 5.0 gram-positive +ZSEVYHPZOPFFPG-UHFFFAOYSA-L [Br-].[Br-].c1cc2nc(c1)C[n+]1ccn(c1)Cc1cc3ccccc3nc1Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)Oc1nc3ccccc3cc1Cn1cc[n+](c1)C2 chembl_34 5.0 5.0 gram-positive +CHOKAFJAYSUAOZ-UHFFFAOYSA-L [Br-].[Br-].c1cc2cc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2 chembl_34 4.0 4.0 gram-positive +CLBBVDXMTUQRJJ-UHFFFAOYSA-L [Br-].[Br-].c1cc2nc(c1)C[n+]1cn(c3ccccc31)Cc1cc3ccccc3nc1Oc1ccccc1Oc1nc3ccccc3cc1Cn1c[n+](c3ccccc31)C2 chembl_34 4.0 4.0 gram-positive +PEMCAEYVRGVBKW-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Cc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UHCPUYGUULWMNV-AATRIKPKSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(/C=C/c4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CUSIOSIOAYWTBT-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(C#Cc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 6.0 gram-positive +JOMQWLDKDNLGEC-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(-c4ccc(-c5ccc(-c6nc7cc(C(=N)NC(C)C)ccc7[nH]6)cc5)o4)cc3)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IEWATRKWOXRHDO-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Sc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GLABFQVUQCMKSE-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(COc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 6.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XHVKFCBGQHZXIM-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc4c(c3)Cc3ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc3S4)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IZOVRFFKMKODHO-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)c4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +IFRDHHIQTSNIJG-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(N(c4ccccc4)c4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +XRCMHCAKQBAGNJ-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Nc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JHJIOXPTSJDSGT-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WOYQLNAUPMZPEW-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(N(C)c4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VTVNTEIEPCGUGM-VMPREFPWSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc([C@@H]4C[C@H]4c4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NQDHOBMWQUIYEC-UHFFFAOYSA-N CCOC(=O)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LQPYIPQHEIRRTE-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCC(n2cc(C(N)=O)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IKENDLGKVSVIET-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCC(n2cc(/C(N)=N/O)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +APVJXBKYVIZTNF-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RUZYQSTUSZNFCP-UHFFFAOYSA-N O=c1[nH]c(-c2cn(C3CCNCC3)nn2)no1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GAKQSOFQVKQNPY-UHFFFAOYSA-N CN1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DIWAWGWFUVTYQQ-UHFFFAOYSA-N CCN1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PMWSIWMDUBSREQ-UHFFFAOYSA-N CC(=O)N1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HIQQNFFBMZUAEC-UHFFFAOYSA-N CCC(=O)N1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HZVDXSKJLJCLSV-UHFFFAOYSA-N CCCC(=O)N1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IBZZEKPIBOAEMB-UHFFFAOYSA-N O=C(c1ccccc1)N1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WHGHINZOYKVHEU-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IBUUSTXDCICVQJ-UHFFFAOYSA-N CS(=O)(=O)N1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VDBTZGSFWDVZOR-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4noc(=O)[nH]4)nn3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FDQCEMUFXVOZQS-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCC(n2cc(C#N)nn2)CC1 chembl_34 4.0 fungi +JSVQCKAPBSOZCB-UHFFFAOYSA-N NCCc1cc(Br)cc(C#Cc2cccc(C#Cc3cc(Br)cc(CCN)c3)c2)c1 chembl_34 6.0 6.0 6.0 fungi +BPFYOAJNDMUVBL-UHFFFAOYSA-N CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1 chembl_34, spark 7.5 [] [] ['Alkaloids'] gram-negative +AABJBDXJVLJTHH-KNVGNIICSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC(N)C4(CC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BLDDCRQUPYWLGK-KNVGNIICSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC(F)C4(CC4)C3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GYWCMTHVSOBMQF-UAHGDZPKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C/C(=N\N)C4(CC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PVZSYABWFYCXMA-UAFKWENTSA-N CCCO/N=C1\CN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC12CC2 chembl_34 5.0 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VLFNFDLJHCNSIX-CVIUTVQRSA-N CCO/N=C1\CN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC12CC2 chembl_34 5.0 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IRUHHZOZWWRAON-KTNMXJNISA-N CO/N=C1\CN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC12CC2 chembl_34 5.0 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SQFRSMAGYTVSSN-JEEMYIIMSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C/C(=N\O)C4(CC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LZYSGKDCPZJPLQ-KNVGNIICSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC(O)C4(CC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YLJWFXFPCFQAQL-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC(=O)C4(CC4)C3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UBNYPKYJUMLTEM-RBKNMYLZSA-N COC(=O)[C@@H]1C/C=C/Cc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +GUSNTQNREVCFJW-RBHURNITSA-N COC(=O)[C@@H]1C/C=C/Cc2ccc3c(c2)c2cc(ccc2n3C(=O)OC(C)(C)C)[C@H](NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HRPQGSYJYBTOOU-VRKMBTERSA-N COC(=O)[C@H]1C/C=C/Cn2cc(c3ccccc32)CC(=O)N[C@H](CCCCN)C(=O)N1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GHFSUJZNCTZKEM-IGLJKTCPSA-N COC(=O)[C@H]1C/C=C/Cn2cc(c3ccccc32)CCC(=O)N[C@H](CCCCN)C(=O)N1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KNTOEKXNALOQDF-LDAIYTRBSA-N COC(=O)[C@H]1C/C=C/Cn2cc(c3ccccc32)CCCC(=O)N[C@H](CCCCN)C(=O)N1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WQTNKCLYHHZSJX-YSTUSHMSSA-N COC(=O)C1CC=CCOc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +QKQRMLSKTKQGST-WMEOFMBSSA-N COC(=O)C1CC=CCOc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NKDKMFLJZKAJNP-XQRVVYSFSA-N COC(=O)C1C/C=C\COc2ccc(cc2)CC(NC(C)=O)C(=O)NC(CCCCNC(=N)N)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GRKKHPRJYPRWJN-GAQUOPITSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc12.Cl chembl_34 5.0 [] [] [] gram-positive +GUNWYDVSCRZZPJ-JOVGIXRXSA-N C=CCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc12.Cl chembl_34 5.0 [] [] [] gram-positive +XPAISUWXJOXVED-GAQUOPITSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCNC(=N)N)C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc12.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WFCFNWQNIBFRQW-JOVGIXRXSA-N C=CCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCNC(=N)N)C(=O)N[C@H](CC=C)C(=O)OC)ccc2ccccc12.Cl chembl_34 5.0 [] [] [] gram-positive +AYEBBYHGKNCYIO-ZTPDOQSMSA-N COC(=O)[C@@H]1C/C=C\COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)N[C@H](CCCCN)C(=O)N1.Cl chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XGJMWWRILDMVDR-XCTBVXCJSA-N COC(=O)[C@@H]1C/C=C/COc2cc(c3ccccc3c2)-c2c(ccc3ccccc23)OCCCC(=O)N[C@H](CCCCN)C(=O)N1.Cl chembl_34 4.0 [] [] [] gram-positive +COIWDSHYGNXBHY-ZTPDOQSMSA-N COC(=O)[C@@H]1C/C=C\COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCC(=O)N[C@H](CCCCNC(=N)N)C(=O)N1.Cl chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ATMZXYZMFJPESC-XCTBVXCJSA-N COC(=O)[C@@H]1C/C=C/COc2cc(c3ccccc3c2)-c2c(ccc3ccccc23)OCCCC(=O)N[C@H](CCCCNC(=N)N)C(=O)N1.Cl chembl_34 5.0 [] [] [] gram-positive +AKLRBYKKXBYXKS-UFTMZEDQSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)OC)ccc2ccccc12.Cl chembl_34 4.0 [] [] [] gram-positive +DLFUVYAVBGKMGR-GSLILNRNSA-N CC(N)P(=O)(O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +XXGWNOCDEURNQA-MXNGIANISA-N CCCCCCCCCCCCCC(=O)O[C@@H](c1cnco1)c1nc([C@@H](O)C[C@@H](O)[C@@H](O)[C@@H](C)O)co1 chembl_34 6.0 [] [] [] fungi +MYIQDTLYSYYMGV-UHFFFAOYSA-N CSc1nc(C(O)c2ccc(Br)cc2)co1 chembl_34 5.0 [] [] [] fungi +XXWPTNDGMKPMNW-UHFFFAOYSA-N CSc1nc(C(O)c2ccc3ccccc3c2)co1 chembl_34 5.0 [] [] [] fungi +IPHDCTNDJBUTNB-UHFFFAOYSA-N OC(c1ccc2ccccc2c1)c1cocn1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JYNIDWQPDGWENK-YBFXNURJSA-N Cc1nc2ccccc2n1Cc1nnc(/N=C/c2ccccc2)s1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SDGOKJTUVHUXKW-KEBDBYFISA-N Cc1nc2ccccc2n1Cc1nnc(/N=C/c2ccc(Br)cc2)s1 chembl_34, spark 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CQJRSUOJHLWWJC-KEBDBYFISA-N Cc1nc2ccccc2n1Cc1nnc(/N=C/c2ccccc2Cl)s1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YVYLORKGLISOSG-RGVLZGJSSA-N COc1ccc(/C=N/c2nnc(Cn3c(C)nc4ccccc43)s2)cc1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CJFFFNIIVLBVNJ-RGVLZGJSSA-N Cc1ccccc1/C=N/c1nnc(Cn2c(C)nc3ccccc32)s1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LDWFUKCQYICUQY-VXLYETTFSA-N Cc1nc2ccccc2n1Cc1nnc(/N=C/c2ccccc2O)s1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XQXRVKXBZCERAN-VXLYETTFSA-N Cc1nc2ccccc2n1Cc1nnc(/N=C/c2ccc(O)cc2)s1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HAKZXSLKSFCORS-KEBDBYFISA-N Cc1nc2ccccc2n1Cc1nnc(/N=C/c2ccc(N)cc2)s1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YKNQFLHELMKANK-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2)s1 chembl_34, spark 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NJOIWRPUSFPCAL-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2Cl)s1 chembl_34, spark 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JQAYTSITMGNLPB-UHFFFAOYSA-N COc1ccc(C2C(Cl)C(=O)N2c2nnc(Cn3c(C)nc4ccccc43)s2)cc1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JYOVWZDOZRFCOM-UHFFFAOYSA-N Cc1ccccc1C1C(Cl)C(=O)N1c1nnc(Cn2c(C)nc3ccccc32)s1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OTHPMAXOXYEVJF-UHFFFAOYSA-N Cc1ccc(C2C(Cl)C(=O)N2c2nnc(Cn3c(C)nc4ccccc43)s2)cc1 chembl_34, spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +HSSABKLOLHKREJ-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccccc2O)s1 chembl_34, spark 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PYYYZSXLGPZSSB-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2cccc(O)c2)s1 chembl_34, spark 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YVWGXOHBORFVBD-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccc(O)cc2)s1 chembl_34, spark 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UUEPHUWNJKWDEJ-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(N2C(=O)C(Cl)C2c2ccc(N)cc2)s1 chembl_34, spark 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IIDCOEGZOVAAHL-UHFFFAOYSA-N O=S(=O)(Cc1nnc(S)s1)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +DCLXDHWRIGLYBG-UHFFFAOYSA-N Nn1c(S)nnc1CS(=O)(=O)c1c[nH]cc1S(=O)(=O)c1ccccc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZEQTYXZTFVRFHI-UHFFFAOYSA-N Nn1c(S)nnc1CS(=O)(=O)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +HZZGMOKGRUUSPH-BRJLIKDPSA-N COc1cc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)ccc1O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IBHHMKIKDUJKDJ-UVHMKAGCSA-N COc1cc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SLTCJUAKTJJGJY-WYMPLXKRSA-N O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.0 5.0 fungi +WZQUDFSWOKVBNX-BRJLIKDPSA-N O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +QACPEVFJMARHGJ-WYMPLXKRSA-N O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccc(O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BLUCNPRMSXOHCQ-DHRITJCHSA-N Cc1ccc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RXKYRNTUVZHZDB-WYMPLXKRSA-N O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1 chembl_34 5.0 4.0 5.0 fungi +PBYNLOBJYUBTFY-VULFUBBASA-N CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GVIWYJLWYJQDSM-WYMPLXKRSA-N O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccccc1O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KSJYSIGQMKPFRM-DHRITJCHSA-N COc1ccc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +FELYDPFIYDZUAS-ZMOGYAJESA-N O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/c1ccccc1 chembl_34 4.0 5.0 5.0 [] [] [] fungi +ZXOLSXIUMAADPO-ROTGVJTKSA-N O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1/N=C/C=C/c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IKJWLCGNPRMTLZ-UHFFFAOYSA-N Cc1cc2nnc(-c3ccc(F)cc3)n2c(C)n1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +APJTUVGNCOXDIU-UHFFFAOYSA-N Cc1cc2nnc(-c3ccc(Br)cc3)n2c(C)n1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BICKBJHXAVODDK-UHFFFAOYSA-N Cc1ccc(-c2nnc3cc(C)nc(C)n23)cc1 chembl_34 4.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LHSLRXRZIGQPRB-UHFFFAOYSA-N COc1ccc(-c2nnc3cc(C)nc(C)n23)cc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GRCJHRCXBYDBAI-UHFFFAOYSA-N Cc1cc2nnc(-c3ccc([N+](=O)[O-])cc3)n2c(C)n1 chembl_34 4.0 4.0 gram-positive +OMSDTRZSOCKMFX-UHFFFAOYSA-N Cc1cc2nnc(-c3cccnc3)n2c(C)n1 chembl_34 5.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AUTHESMVANKGAY-UHFFFAOYSA-N Cc1cc2nnc(-c3ccc(Cl)cc3Cl)n2c(C)n1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +LLZFPIVQLGNMQA-UHFFFAOYSA-N COc1cc(O)ccc1-c1nnc2cc(C)nc(C)n12 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +XWRAFEVCVRYGSB-UHFFFAOYSA-N Cc1cc2nnc(-c3ccc(Cl)cc3)n2c(C)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CLXVFFLAOUJXSY-UHFFFAOYSA-N Cc1cc2nnc(-c3cccs3)n2c(C)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VVIIYARPLOXWOK-UHFFFAOYSA-N COc1ccc(OC)c(-c2nnc3cc(C)nc(C)n23)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VMUQGTRWVQYHIN-UHFFFAOYSA-N CC1(C)CCC(=O)c2nc3ccccc3nc2-c2ccccc2C(=O)O1 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FKVHNIDETFYCSU-UHFFFAOYSA-N CC1(C)CC(=O)c2nc3ccccc3nc2-c2ccccc2C(=O)O1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JDINCGJYJISCLZ-UHFFFAOYSA-N CC1(C)OC(=O)c2ccccc2-c2c(nc3ccccc3[n+]2[O-])C(=O)CC1Br chembl_34 5.0 acid-fast +IQDFFRBIXNTFEF-UHFFFAOYSA-N CC1(C)CCC(=O)c2nccnc2-c2ccccc2C(=O)O1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OOOVYVOZJHLNEZ-JUODOPPMSA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@]3(C)C/C(=N/N=C3\SCC(=O)N3C3CCCC3)[C@H]2C1 chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +LNYLHEXSBNFJHX-ZMIPSCJNSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@]3(C)C/C(=N/N=C4\SCC(=O)N4C4CCCC4)[C@H]4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@@]21C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +SFADCZISEXRVJO-XBVNLOQOSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@]3(C)C/C(=N/N=C4\SCC(=O)N4C4CCCC4)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +QMANEBBHOHNHLU-XNTCJPHYSA-N Cc1ccc(N2N=C(c3ccccc3)[C@@H](c3ccccc3)[C@@]23CC/C(=C\c2ccccc2)C3=O)cc1 chembl_34 6.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +POMYLTCZZMPTOF-PKIAXWLJSA-N Cc1ccc(/C=C2\CC[C@]3(C2=O)[C@H](c2ccc(C)cc2)C(c2ccccc2)=NN3c2ccccc2)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +OKLDFBDMOPWFIP-UHFFFAOYSA-N O=C1C2(CCC13C(c1ccccc1)C(c1ccccc1)=NN3c1ccccc1)C(c1ccccc1)C(c1ccccc1)=NN2c1ccccc1 chembl_34 6.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JFHZRFFLSHGGSF-UHFFFAOYSA-N Cc1ccc(N2N=C(c3ccccc3)C(c3ccccc3)C23CCC2(C3=O)C(c3ccccc3)C(c3ccccc3)=NN2c2ccc(C)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XOERNSONSPVMEE-GMORIRCZSA-N O=C1/C(=C/c2ccccc2)CC[C@@]12[C@H](c1ccccc1)C(c1ccccc1)=NN2c1ccccc1 chembl_34 6.0 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VTBKWDHWRWKCII-UHFFFAOYSA-N Cc1ccc(N2N=C(c3ccccc3)C(c3ccc(F)cc3)C23CCC2(C3=O)C(c3ccc(F)cc3)C(c3ccccc3)=NN2c2ccc(C)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GDGIGAFTDCATHY-XVOVCCEQSA-N O=C1/C(=C/c2ccc(F)cc2)CC[C@@]12[C@H](c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1 chembl_34 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QNXWMJGPQDYLRG-UHFFFAOYSA-N O=C1C2(CCC13C(c1ccc(F)cc1)C(c1ccccc1)=NN3c1ccccc1)C(c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1 chembl_34 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZJHZMRGLGBSOHL-UHFFFAOYSA-N Cc1ccc(N2N=C(c3ccccc3)C(c3ccc(Cl)cc3)C23CCC2(C3=O)C(c3ccc(Cl)cc3)C(c3ccccc3)=NN2c2ccc(C)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QSMLEPIJUMDHGW-UHFFFAOYSA-N O=C1C2(CCC13C(c1ccc(Cl)cc1)C(c1ccccc1)=NN3c1ccccc1)C(c1ccc(Cl)cc1)C(c1ccccc1)=NN2c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +HOFSYSONRIGEAC-LWYYNNOASA-N CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C=O)[C@H]2CC1 chembl_34 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HDDXUMSQLAFKEY-RNIAWFEPSA-N C1=N/c2ncccc2OCCOc2cccnc2/N=C/c2ccccc2/1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KSJWLQWVLMJYOD-KOJZRSEWSA-N C1=N/c2ncccc2OCCCOc2cccnc2/N=C/c2ccccc2/1 chembl_34 5.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XTSVDOIDJDJMDS-UHFFFAOYSA-N O=C1NC(=S)CS1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] fungi +FSHHQNXYNQINPA-YVMONPNESA-N O=C1NC(=S)/C(=C/c2ccccc2F)S1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LNOBHIPFNCYSMR-YVMONPNESA-N O=C1NC(=S)/C(=C/c2cccc(F)c2)S1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +RZKSTKVXQLZHTI-YVMONPNESA-N O=C1NC(=S)/C(=C/c2ccc(F)cc2)S1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +QUEGTYHHTRPMBD-YVMONPNESA-N O=C1NC(=S)/C(=C/c2ccccc2Br)S1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QTLRJJODRZUIPD-YVMONPNESA-N O=C1NC(=S)/C(=C/c2cccc(Br)c2)S1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NXUMSCUKUIKFSC-YVMONPNESA-N O=C1NC(=S)/C(=C/c2ccc(Br)cc2)S1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BTOPTHJGPJTBAT-YVMONPNESA-N O=C1NC(=S)/C(=C/c2ccccc2Cl)S1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IUQNHRUKWWKTAM-YVMONPNESA-N O=C1NC(=S)/C(=C/c2cccc(Cl)c2)S1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FAUMDQYYOKCQCD-YVMONPNESA-N O=C1NC(=S)/C(=C/c2ccc(Cl)cc2)S1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AVSXVMLHTRNJAY-BAQGIRSFSA-N O=C1NC(=S)/C(=C/c2ccc(Cl)cc2Cl)S1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DNAWASXFWBCUIJ-YWEYNIOJSA-N O=C1NC(=S)/C(=C/c2c(Cl)cccc2Cl)S1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WWOUGKDZLWPNPP-YWEYNIOJSA-N O=C1NC(=S)/C(=C/c2ccc(Cl)c(Cl)c2)S1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +LYEMMPWMYSZZDD-UQCOIBPSSA-N O=C1NC(=S)/C(=C/c2cc(Cl)cc(Cl)c2Cl)S1 chembl_34 6.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QKSDKDVJNVRIHB-UHFFFAOYSA-N c1ccc(CON=C2CC(c3ccccc3)NC(c3ccccc3)C2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +YNCUBWWVYADNTK-SLEBQGDGSA-N CC1/C(=N/OCc2ccccc2)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PEHHQTTXODTRTC-AZPGRJICSA-N CCC1/C(=N/OCc2ccccc2)CC(c2ccccc2)NC1c1ccccc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DPGZQBXBTVGXHI-XLVZBRSZSA-N CC(C)C1/C(=N/OCc2ccccc2)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +FRHPCBSWLROSRO-RMLRFSFXSA-N CCOC(=O)C1/C(=N/OCc2ccccc2)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BGAQWBJJHICOJW-UHFFFAOYSA-N CC1C(=NOCc2ccccc2)C(C)C(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZGQHLDBYJQFBSW-UHFFFAOYSA-N Clc1ccc(C2CC(=NOCc3ccccc3)CC(c3ccc(Cl)cc3)N2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SKMMAHRIKRAUSX-BYNJWEBRSA-N CC1/C(=N/OCc2ccccc2)CC(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CFOOEEQPCBOZEZ-UHFFFAOYSA-N CC1C(=NOCc2ccccc2)C(C)C(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SGNFWJYQYSYTBL-UHFFFAOYSA-N Cc1ccc(C2CC(=NOCc3ccccc3)CC(c3ccc(C)cc3)N2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DXXNLEIMZJWKNX-XLVZBRSZSA-N Cc1ccc(C2C/C(=N\OCc3ccccc3)C(C)C(c3ccc(C)cc3)N2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VDBGEUWGVDZUOW-UHFFFAOYSA-N Cc1ccc(C2NC(c3ccc(C)cc3)C(C)C(=NOCc3ccccc3)C2C)cc1 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +PSECTNAHFWAORJ-UHFFFAOYSA-N COc1ccc(C2CC(=NOCc3ccccc3)CC(c3ccc(OC)cc3)N2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KSWGDPWSHNQZOJ-XLVZBRSZSA-N COc1ccc(C2C/C(=N\OCc3ccccc3)C(C)C(c3ccc(OC)cc3)N2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +ZFHATFITEXXCIG-UHFFFAOYSA-N COc1ccc(C2NC(c3ccc(OC)cc3)C(C)C(=NOCc3ccccc3)C2C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DAMINAFEYWJFDP-RWEWTDSWSA-N CC1/C(=N\OCc2ccccc2)CC(c2ccccc2)OC1c1ccccc1 chembl_34 4.0 4.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MHSMANNOLZHLQL-PNHLSOANSA-N CCC1/C(=N\OCc2ccccc2)CC(c2ccccc2)OC1c1ccccc1 chembl_34 4.0 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KKOQDOZEGJQUTB-UHFFFAOYSA-N CC1C(=NOCc2ccccc2)C(C)C(c2ccc(Cl)cc2)OC1c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WUNMBKZCFMYMGS-UHFFFAOYSA-N Cc1ccc(C2OC(c3ccc(C)cc3)C(C)C(=NOCc3ccccc3)C2C)cc1 chembl_34 5.0 5.0 4.5 [] [] [] gram-positive +PSFMSGUIRQXJBO-UHFFFAOYSA-N COc1ccc(C2OC(c3ccc(OC)cc3)C(C)C(=NOCc3ccccc3)C2C)cc1 chembl_34 4.0 5.0 4.5 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +OOCRJFRTLQORLS-UOFJDMSKSA-N c1ccc(CO/N=C2\C[C@@H](c3ccccc3)S[C@@H](c3ccccc3)C2)cc1 chembl_34 4.0 4.0 ['Neoflavonoids'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IRODRFJPWGTNAP-HCUXQVBUSA-N Cc1ccc([C@@H]2C/C(=N/OCc3ccccc3)C[C@H](c3ccc(C)cc3)S2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IRODRFJPWGTNAP-UIOOFZCWSA-N Cc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@@H](c3ccc(C)cc3)S2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JNISJTUGGGEJLD-UIOOFZCWSA-N COc1ccc([C@@H]2CC(=NOCc3ccccc3)C[C@@H](c3ccc(OC)cc3)S2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OOCRJFRTLQORLS-ZEQRLZLVSA-N c1ccc(CON=C2C[C@@H](c3ccccc3)S[C@H](c3ccccc3)C2)cc1 chembl_34 4.0 4.0 ['Neoflavonoids'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZGVNPEOIYOFBEV-MHTZHOPKSA-N O=C(O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2/C(=N/O)c2ccccc2)cc1 chembl_34 4.5 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YUSJNLNXVKPPMP-MHTZHOPKSA-N O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccccc2)c(-c2ccccc2)c1/C(=N/O)c1ccccc1 chembl_34 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BJRPFQTWNASCQG-UHFFFAOYSA-N O=C(O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NHTZNVWNCKYSPS-UHFFFAOYSA-N O=C(OCCO)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 chembl_34 5.0 5.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +HKAMLEYBIBFPBN-UHFFFAOYSA-N O=C(c1ccccc1)c1c(C(=O)N2CCN(C(=O)CO[N+](=O)[O-])CC2)nn(-c2ccccc2)c1-c1ccccc1 chembl_34 6.0 4.0 gram-positive +OURYKQDKPPKDBV-UHFFFAOYSA-N O=C(c1ccccc1)c1c(C(=O)N2CCN(C(=O)CCl)CC2)nn(-c2ccccc2)c1-c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CBVNDYSLNJARPO-UHFFFAOYSA-N O=C(OCCO[N+](=O)[O-])c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 chembl_34 5.0 5.0 gram-positive +CUTXIPZTAPBPKZ-UHFFFAOYSA-N O=C(OCCBr)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +LNDHCLVOCPUIEC-KEIPNQJHSA-N C/C(=N\O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1 chembl_34 4.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +RDIHNUWYRNCOIW-DMFHDPHMSA-N O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nn(-c2ccccc2)c(-c2ccccc2)c1/C(=N/O)c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XAAZFVZDAVKMIA-MUGXBBEHSA-N COc1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2/C(=N/O)c2ccccc2)cc1 chembl_34 4.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SHOGFIAUZHUZQY-MUGXBBEHSA-N Cc1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2/C(=N/O)c2ccccc2)cc1 chembl_34 6.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZVDOOMCNYLOZOS-UHFFFAOYSA-N O=C(c1ccccc1)c1c(C(=O)N2CCNCC2)nn(-c2ccccc2)c1-c1ccccc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FXWOQFVYHTUYJG-UHFFFAOYSA-N CC(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1 chembl_34 6.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UMSDOCDBTBVHSG-UHFFFAOYSA-N O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MVXWXOCWDIHEQN-UHFFFAOYSA-N COc1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DSPPTSNDSBAXFK-UHFFFAOYSA-N Cc1ccc(NC(=O)c2nn(-c3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SWCGFPYTBVJJQK-UHFFFAOYSA-N O=C(O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SBZQHDCQEITVEN-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +RQWNYHPNXBSKKQ-SBUREZEXSA-N CN1C(=O)COc2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc21 chembl_34 6.5 [] [] ['Alkaloids'] fungi +RQWNYHPNXBSKKQ-HXOBKFHXSA-N CN1C(=O)COc2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LUSCKCSHZMDXQF-LYKJRGSLSA-N CCCCC1Oc2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2N(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +LUSCKCSHZMDXQF-JPVZYGRTSA-N CCCCC1Oc2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2N(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +IYBUBJTWRYPRSI-CRLRQKJVSA-N C/C1=C/CC/C(C)=C/CC2=C(C1)C(=O)C=CC2=O chembl_34 5.0 [] ['Meroterpenoids'] ['Terpenoids'] acid-fast +BJEHSIIPDRQCJK-BBRMVZONSA-N C=C1CCC[C@@]2(C)CC3=C(C[C@@H]12)C(=O)C=CC3=O chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +KZWBZRSKUWXBGO-BBRMVZONSA-N C=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)C(=O)C=CC2=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +SQXTYAWGCAPKAP-LBDPXKHJSA-N C=C[C@@]1(C)CC2=C(C[C@H]1C(=C)C)C(O)C=CC2O chembl_34 5.0 ['Elemane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +SRGHBWCDQWJMPC-YLJYHZDGSA-N C=C[C@]1(C)Cc2c(OC(C)=O)ccc(OC(C)=O)c2C[C@@H]1C(=C)C chembl_34 5.0 ['Elemane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +OSQJOIHYNLYGDZ-FYBSXPHGSA-N C=C[C@]1(C)Cc2c(OC(=O)c3ccccc3)ccc(OC(=O)c3ccccc3)c2C[C@@H]1C(=C)C chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SMWFREPIBWIJGX-YKNDAMCPSA-N C/C(C=O)=C\CC/C(C)=C/Cc1cc(O)ccc1O chembl_34 5.0 ['Meromonoterpenoids'] ['Meroterpenoids'] ['Terpenoids'] acid-fast +JMHTYVNKROVRNY-UUILKARUSA-N C/C(C=O)=C\CCC1(C)C=Cc2cc(O)ccc2O1 chembl_34 5.0 ['Meromonoterpenoids'] ['Meroterpenoids'] ['Terpenoids'] acid-fast +VOWRCIUWDITXFQ-BWZMFYQWSA-N CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C chembl_34 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +REMIAWLBGLMUKL-XVUCJQHKSA-N CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AQJGLZOYKXKQNI-SXRLJDSJSA-N CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QLEAOYSDIUNYOL-PIXADCCCSA-N C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AVAACINZEOAHHE-VFZPANTDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 chembl_34, spark 6.5 6.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PTLQDKFYOYMVQN-CECFYEBASA-N CC(=O)N[C@H](CSC[C@H]1OC(=O)[C@@]2(C1=O)C(=O)[C@@]1(C)[C@@H](C=C[C@H]3[C@H](O)[C@@H](C)[C@H](OC(C)=O)C[C@@H]31)C[C@H]2/C=C/C=C/C=C/C(=O)O)C(=O)O chembl_34 4.5 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +PTLQDKFYOYMVQN-WAIMEGHCSA-N CC(=O)N[C@H](CSC[C@@H]1OC(=O)[C@@]2(C1=O)C(=O)[C@@]1(C)[C@@H](C=C[C@H]3[C@H](O)[C@@H](C)[C@H](OC(C)=O)C[C@@H]31)C[C@H]2/C=C/C=C/C=C/C(=O)O)C(=O)O chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +XKLCDAACRKRTLY-UHFFFAOYSA-N CSSc1cccc[n+]1[O-] chembl_34 6.0 5.5 gram-positive +MUHWXZGNCHKLDY-UHFFFAOYSA-N CSCSSc1cccc[n+]1[O-] chembl_34 6.0 5.0 gram-positive +ZHDBTKPXEJDTTQ-UHFFFAOYSA-N [O-][n+]1ccccc1SSc1cccc[n+]1[O-] chembl_34 6.0 5.0 gram-positive +BHANCCMWYDZQOR-UHFFFAOYSA-N CSSc1ccccn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NZAUEHNRHSVOMQ-UHFFFAOYSA-N CSSc1ncccn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BTANNIWKLGZHEH-UHFFFAOYSA-N CSSc1ccc2ccccc2n1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LMSQHVXHZCNJEP-UHFFFAOYSA-N CSSc1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WRASPQWAKZMYQU-UHFFFAOYSA-N CSSc1cccs1 chembl_34 4.0 4.0 [] [] [] gram-positive +NWXOLMBBOHPPQK-ACQPPXRZSA-N CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KVJGVUIUGIEWCD-RPUMXUQMSA-N CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VRFJINVAZRAFHH-QWHCGFSZSA-N CN1C(=O)[C@@]23Cc4ccc([N+](=O)[O-])cc4N2C(=O)[C@@]1(CO)SS3 chembl_34 6.0 6.0 5.0 gram-positive +RCNNSAWFPVOGAA-QCDYRJBNSA-N C/C1=C/C(=O)[C@@H](O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1 chembl_34 4.0 ['Caryophyllane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +GPJMZELWJLHNNK-NBXKCEPPSA-N N=C1N[C@H]2N3C(=N)N[C@@H](O)[C@@]34[C@H]([C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]4Cl)[C@@]2(O)N1 chembl_34 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +RUZHOIAGUMRDCP-ZCMMYYOLSA-N O=C1NC(=O)/C(=C/[C@@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)N1 chembl_34 5.0 [] ['Proline alkaloids'] ['Alkaloids'] fungi +SALVHVNECODMJP-GNUCVDFRSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21 chembl_34 4.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PVMUWGZANHKMIT-RPSHFMPKSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2ccc(F)c(O)c2Nc2c(O)cc(O)cc21 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CGCYKCVCCXLWEB-ZYCAGONGSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cc(F)cc(O)c2Nc2c(O)cc(O)cc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SRKADBLVRSNWHS-XNAFFQABSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4[nH]c5cccc6c5c4CO[C@@H]2[C@H](OC)C(=O)OC6)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FXXMZEAFFCXUQR-CQWUUVDGSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]2c4nc(cs4)C(=O)N[C@@H](COC(=O)c4[nH]c5cccc6c5c4CO[C@@H]2[C@H](O[C@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)C(=O)OC6)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MVHBCLZSBYPNKG-NWUSPKIPSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)c2nc(cs2)C(=O)N[C@@H]([C@H](O)[C@H](O[C@H]2C[C@](C)(O)[C@H](N(C)C)[C@H](C)O2)C(=O)O)c2nc(cs2)C(=O)N[C@@H](CO)c2nc-3cs2)n1)C(N)=O chembl_34 4.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JOFGHASJDDDCJI-ILPMOVDRSA-N CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(N)=O)cs3)nc2-c2csc(n2)[C@H](CO)NC(=O)c2csc(n2)[C@H]([C@H](O)[C@H](O)C(=O)O)NC(=O)c2csc1n2 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MQYIKLXMSSMGLX-LJIZCISZSA-N C[C@@H]1C[C@H](C[C@@H](C)[C@H]2CCCCN3CCC[C@@H]23)OC1=O chembl_34, spark 4.0 4.0 4.0 ['Stemona alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +DVHXNDRWLCRYJG-UHFFFAOYSA-N OC(COc1ccc(Cl)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CZFBPJXRVVEFJL-UHFFFAOYSA-N OC(COc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DVHXNDRWLCRYJG-INIZCTEOSA-N O[C@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DVHXNDRWLCRYJG-MRXNPFEDSA-N O[C@@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OZJCUEXWIZYSQJ-INIZCTEOSA-N O[C@H](CSc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 ['Morphinan alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +OZJCUEXWIZYSQJ-MRXNPFEDSA-N O[C@@H](CSc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 ['Morphinan alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +CZFBPJXRVVEFJL-INIZCTEOSA-N O[C@H](COc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CZFBPJXRVVEFJL-MRXNPFEDSA-N O[C@@H](COc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DFLZWXVATHYHLB-INIZCTEOSA-N O[C@H](COc1ccc(F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DFLZWXVATHYHLB-MRXNPFEDSA-N O[C@@H](COc1ccc(F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BQQKQZXYNUPIQT-HNNXBMFYSA-N O[C@H](COc1ccc(OC(F)(F)F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BQQKQZXYNUPIQT-OAHLLOKOSA-N O[C@@H](COc1ccc(OC(F)(F)F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VYTGODBEAVYNSQ-AWEZNQCLSA-N O[C@H](COc1ccc(Cl)c(Cl)c1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] [] acid-fast +VYTGODBEAVYNSQ-CQSZACIVSA-N O[C@@H](COc1ccc(Cl)c(Cl)c1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 6.0 [] [] [] acid-fast +ITPKSFPOKCAQLA-INIZCTEOSA-N O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +ITPKSFPOKCAQLA-MRXNPFEDSA-N O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +NFPOOECEWLXAAQ-SFHVURJKSA-N Cc1cccc(C)c1OC[C@@H](O)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 ['Morphinan alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +NFPOOECEWLXAAQ-GOSISDBHSA-N Cc1cccc(C)c1OC[C@H](O)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 5.0 ['Morphinan alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +MFKIRRNLHSLWKX-GOSISDBHSA-N O[C@@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2ccccc2)CC1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OXBDYHLTXBCTSE-GOSISDBHSA-N O[C@@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2ccc(Cl)cc2)CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GZACZULYTMPTEI-GOSISDBHSA-N O[C@@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FUFZKRJXJWHOHC-LJQANCHMSA-N N#CC1(c2ccccc2)CCN(C[C@@H](O)COc2ccc(Cl)cc2)CC1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +OVQNZDVEWYMACH-SVIYCKGTSA-N COC(=O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCCCc4ccccc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43 chembl_34 4.0 [] [] [] acid-fast +FWFSLBQGEMBSLF-FTQJZPFOSA-N C=C1CC[C@H]2O[C@]2(C)[C@H](O)C[C@@H]2[C@@H]1CC2(C)C chembl_34 5.0 ['Caryophyllane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +MEZORUBSKPDZIK-CSTZBOEUSA-N C[C@H]1N[C@@H](CCCCCCCCCCC2=C[C@@H](CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)[C@@H]3CCCN3C2)CC[C@H]1O.Cl.Cl chembl_34 5.0 5.0 ['Indolizidine alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JOTBJXJGDRSICD-LLZHOJKQSA-N C[C@H]1N[C@@H](CCCCCCCCCCC2=C[C@@H](CCCCCCCCCC[C@H]3CC[C@@H](O)[C@@H](C)N3)[C@@H]3CCCN3C2)CC[C@H]1O chembl_34 5.0 5.5 5.0 ['Indolizidine alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZSATVXRUAGIIJL-NMHXFYNSSA-N C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@H]3CC[C@@H](O)[C@@H](C)N3)c[n+]3c2CCC3)CC[C@H]1O chembl_34 6.0 5.5 6.0 gram-positive +JOTBJXJGDRSICD-OCLHHUPTSA-N C[C@H]1N[C@@H](CCCCCCCCCCC2=C[C@@H](CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)[C@@H]3CCCN3C2)CC[C@H]1O chembl_34 6.0 6.5 5.0 ['Indolizidine alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JOTBJXJGDRSICD-QVYVIMJHSA-N C[C@@H]1N[C@H](CCCCCCCCCCC2=C[C@@H](CCCCCCCCCC[C@@H]3CC[C@@H](O)[C@H](C)N3)[C@@H]3CCCN3C2)CC[C@H]1O chembl_34 6.0 6.0 5.0 ['Indolizidine alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZHYHXGNYAUJLON-JXPJECMRSA-M C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@@H](C)N3)c3[n+](c2)CCC3)CC[C@H]1O.[Cl-] chembl_34 6.0 5.5 6.0 gram-positive +MEZORUBSKPDZIK-QXQUYBAYSA-N C[C@@H]1N[C@H](CCCCCCCCCCC2=C[C@@H](CCCCCCCCCC[C@@H]3CC[C@@H](O)[C@H](C)N3)[C@@H]3CCCN3C2)CC[C@H]1O.Cl.Cl chembl_34 5.0 5.0 5.0 ['Indolizidine alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZHYHXGNYAUJLON-FFKKGFMISA-M C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCCC[C@@H]3CC[C@@H](O)[C@H](C)N3)c3[n+](c2)CCC3)CC[C@H]1O.[Cl-] chembl_34 6.0 5.5 5.0 gram-positive +JLZHWERIXREWRL-UHFFFAOYSA-N c1ccc(C2Cc3[nH]c4ccccc4c3S2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ARJJTXGHDWMNGJ-UHFFFAOYSA-N Clc1ccc(C2Cc3[nH]c4ccccc4c3S2)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AMZKXNATACXMRX-UHFFFAOYSA-N Cc1ccc(C2Cc3[nH]c4ccccc4c3S2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GGIRCUPCTNWZIL-UHFFFAOYSA-N Clc1ccc(C2Cc3[nH]c4ccccc4c3S2)c(Cl)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +POTXGFFQIDVQAY-UHFFFAOYSA-N O=[N+]([O-])c1cccc(C2Cc3[nH]c4ccccc4c3S2)c1 chembl_34 6.0 acid-fast +BBNCCPSJBXYPLW-UHFFFAOYSA-N Brc1ccccc1C1Cc2[nH]c3ccccc3c2S1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NZODPMFIVMVOSC-UHFFFAOYSA-N Clc1ccccc1C1Cc2[nH]c3ccccc3c2S1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WYILUCSDNDJDFG-UHFFFAOYSA-N Fc1cccc(C2Cc3[nH]c4ccccc4c3S2)c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SPZWHWUXAMELIN-UHFFFAOYSA-N CC(C)c1ccc(C2Cc3[nH]c4ccccc4c3S2)cc1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FPSHWEPJPXFGIL-UHFFFAOYSA-N Clc1ccc2[nH]c3c(c2c1)SC(c1ccccc1)C3 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LLFPVUUZDIPVNH-UHFFFAOYSA-N Clc1ccc(C2Cc3[nH]c4ccc(Cl)cc4c3S2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QVWWLWGEWVDBCZ-UHFFFAOYSA-N Cc1ccc(C2Cc3[nH]c4ccc(Cl)cc4c3S2)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HFQCRCRYOJMKDY-UHFFFAOYSA-N Clc1ccc(C2Cc3[nH]c4ccc(Cl)cc4c3S2)c(Cl)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UVWXETGJRKKABN-UHFFFAOYSA-N Clc1ccc2[nH]c3c(c2c1)SC(c1ccccc1Cl)C3 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BYXYVCMRTACHGF-UHFFFAOYSA-N CC(C)c1ccc(C2Cc3[nH]c4ccc(Cl)cc4c3S2)cc1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QFYPUBREBGJKDD-UHFFFAOYSA-N Fc1ccc(C2Cc3[nH]c4ccc(Cl)cc4c3S2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QEBABQJYBYVTLJ-UHFFFAOYSA-N Fc1ccc2[nH]c3c(c2c1)SC(c1ccccc1)C3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DBMHOWCQJAHDMC-UHFFFAOYSA-N Fc1ccc2[nH]c3c(c2c1)SC(c1ccc(Cl)cc1)C3 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BDZMTVKRGBHHMF-UHFFFAOYSA-N Cc1ccc(C2Cc3[nH]c4ccc(F)cc4c3S2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WYTYMMOCYHJUDR-SJCLYCDYSA-N CC(CCCCCCCCC(=O)CCCCCCCCCC(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C1=C(O)C(Cc2ccc(O)cc2)NC1=O chembl_34 5.0 5.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] fungi +MIOSUUKJDJMGNW-UHFFFAOYSA-N Fc1ccc2[nH]c3c(c2c1)SC(c1ccc(Cl)cc1Cl)C3 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QWPWMCOROKIQND-UHFFFAOYSA-N Fc1ccc2[nH]c3c(c2c1)SC(c1ccccc1Cl)C3 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +URGCHRHTWHBQHZ-UHFFFAOYSA-N CC(C)c1ccc(C2Cc3[nH]c4ccc(F)cc4c3S2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +INQPRANYYPUPLR-XOZVTBISSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +WRQWEQUOROTNTG-OOVXXXAESA-N COCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +AGOJJSYYYDSDDZ-PJQXDXOGSA-N CCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +ILGQACFPZQDHDY-PJQXDXOGSA-N CC(C)C(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +IUQWHGMVZPNAGK-PUECVXPYSA-N COCCOCO[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +FOAOLXCEEMYIPI-OELKAKTESA-N CC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +GABZWIRTOIOBLO-PHEKWQANSA-N CCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +PKHQQGMQVNXUPY-VOZBZGINSA-N CCCC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +LPGZKGFSHYEZCM-LWLIDHTLSA-N CC(C)CC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +HCDFBBUYDLBOER-OOVXXXAESA-N CCNC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +XQNRPEQMQSBDMJ-PJQXDXOGSA-N CC(C)NC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]12 chembl_34 4.0 gram-positive +CNEADBPJIPHAPD-PXSRERRASA-N COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@@H]1C)N1CC[C@H]3[C@@]41CC[C@@H](C)O chembl_34 4.0 ['Stemona alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +JVTGLCOWKRWBGL-BOSLILLSSA-N COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@@H]1C)N1CC[C@H]3[C@@]41/C=C/C(C)O chembl_34 4.0 ['Stemona alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +JVSPTYZZNUXJHN-UHFFFAOYSA-N O=C1CC(c2cccc(O)c2)Oc2ccccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JMSUEPQZGKBECJ-UHFFFAOYSA-N O=C1CC(c2ccccc2O)Oc2ccc(O)cc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FTVWIRXFELQLPI-ZDUSSCGKSA-N O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VSJCDPYIMBSOKN-UHFFFAOYSA-N O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O chembl_34 4.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VDALFVIVHBKWES-NODZMMCWSA-N CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](OC(N)=O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](OC)[C@H]1C)OC chembl_34 7.5 [] ['Macrolides'] ['Polyketides'] fungi +HSWMTNMCGWWOOK-OBOSSNHOSA-N CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)CCC[C@H](O)[C@H](C)[C@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/CC[C@H]1C)OC chembl_34 6.5 [] ['Macrolides'] ['Polyketides'] fungi +VXRUIPMXEQHYMT-PNYLVMIPSA-N CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](OC(N)=O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](O)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](O)[C@H]1C)OC chembl_34 6.0 [] ['Macrolides'] ['Polyketides'] fungi +SVDMAXBQMZIUPX-QSPXEARGSA-N CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](OC(N)=O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](O)[C@H]1C)OC chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] fungi +KQOZBKFTEOQYFQ-UQYHYLOCSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(N)Cc1ccc(OC)cc1)[C@@H](O[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](OC(N)=O)[C@H]1O)c1c[nH]c(=O)[nH]1)[C@@H](C)CC)C(=O)O chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +PJBQQIKTIGUTST-PDURBABISA-N C=C[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1 chembl_34 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +TYRYXJGJZMSHDI-VQORJFASSA-N COc1c(N2CC3(CC3)[C@](C)(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +OFCFNKFSXPWECE-HXTHRYQPSA-N CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C=O)[C@@H](C)O chembl_34 3.5 ['Lipopeptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-positive +NDAYQJDHGXTBJL-MWWSRJDJSA-N CC(C)C[C@@H](NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JJCQSGDBDPYCEO-XVZSLQNASA-N NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O1 chembl_34, spark 6.0 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KISDJXZVLXBGQQ-UHFFFAOYSA-N Cc1ccc(C(NC(=O)c2ccccc2)c2ccc3cccnc3c2O)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IQPSMMFOEYJSBP-UHFFFAOYSA-N O=C(NC(c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O)c1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SODCIWIGEOKFSE-UHFFFAOYSA-N COc1ccc(C(NC(=O)c2ccccc2)c2ccc3cccnc3c2O)cc1OC chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +JEELNKQZTXCYDW-UHFFFAOYSA-N O=C(NC(c1ccccc1F)c1ccc2cccnc2c1O)c1ccccc1 chembl_34, spark 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +MHBIIYXHZOETAS-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)OC(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 chembl_34, spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PYHYGIPVYYRJHU-QWDNBKTCSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34, spark 4.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CLZQLCNTHLVAOY-LFVJCYFKSA-N CN(C)c1ccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)cc1 chembl_34 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZSPMORYCXWMNRZ-UHFFFAOYSA-N Nn1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n[nH]c1=S chembl_34, spark 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IXHRIGBQKDLYRA-UHFFFAOYSA-N Nn1c(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)n[nH]c1=S chembl_34, spark 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VNWOXXPQEVSBIP-HZHRSRAPSA-N COc1ccccc1/C=N/n1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n[nH]c1=S chembl_34 4.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PJZPXZFJGDSZRZ-DEDYPNTBSA-N O=S(=O)(c1ccccc1)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccco2)cc1 chembl_34 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XJAPTVGKEILQMA-UHFFFAOYSA-N CCCn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 chembl_34 3.5 3.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +HAHMQWYXYYUXIO-UHFFFAOYSA-N CCCn1c(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)nn(CN2CCOCC2)c1=S chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +VFXKSILCUXRSCB-UHFFFAOYSA-N CCCn1c(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)nn(CN2CCOCC2)c1=S chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +BETPNCRMLQLRFI-HYARGMPZSA-N O=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)c1 chembl_34 3.5 3.0 gram-positive +PFAVBKOMTMUFME-UHFFFAOYSA-N CCCn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UGGUURUATLLVJC-UHFFFAOYSA-N CCCn1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)nn(CN2CCOCC2)c1=S chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +NWBGMXILFVOTDW-PXLXIMEGSA-N O=S(=O)(c1ccccc1)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HXABVMBQSMDUNX-OEAKJJBVSA-N O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZXOKRLSQUOAXGK-ZXVVBBHZSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccccc2)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BYCSFGNAVGPLET-TURZUDJPSA-N COc1ccccc1/C=N/n1c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)nn(CN2CCOCC2)c1=S chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +OVXXPSFVVDCNFL-OVVQPSECSA-N O=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)nn(CN3CCOCC3)c2=S)c1 chembl_34 3.0 3.0 gram-positive +OTECAVBMGXJFDE-ZTKZIYFRSA-N CN(C)c1ccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)nn(CN3CCOCC3)c2=S)cc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VCXWQQAONRXWCF-KOEQRZSOSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccco2)cc1 chembl_34 3.0 3.0 [] [] [] gram-positive +ABMGMYBEPQAVLB-MTDXEUNCSA-N O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccccc2)cc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HAGYXNVNFOULKK-UHFFFAOYSA-N c1ccc(C(c2ccccc2)(c2ccccc2)n2cncn2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JHXLYXVBHOVBLK-UHFFFAOYSA-N COc1ccc(C(c2ccccc2)(c2ccccc2)n2cncn2)cc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +KCBQRVLXILGZHI-UHFFFAOYSA-N COc1ccc(C(c2ccccc2)(c2cccc(OC)c2)n2cncn2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +XIRRDOLZOMSJCJ-UHFFFAOYSA-N c1ccc(C(c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 chembl_34 4.0 [] [] [] fungi +NHSITGCBIHTCMA-UHFFFAOYSA-N COc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 chembl_34 4.0 [] [] [] fungi +PSTJXZSMRNLUPJ-UHFFFAOYSA-N COc1ccc(C(c2ccccc2)(c2cccc(OC)c2)n2nnc3ccccc32)cc1 chembl_34 4.0 [] [] [] fungi +MBFUJFHFOZMBTG-UHFFFAOYSA-N CCCCCn1cncn1 chembl_34 4.0 [] [] [] fungi +KCFVSVHSXGAKGC-UHFFFAOYSA-N CCCCCCCCn1cncn1 chembl_34 5.0 [] [] [] fungi +LQLGITWCPFIIHP-UHFFFAOYSA-N CCCCCn1nnc2ccccc21 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DMJFSRDJSLYNCP-UHFFFAOYSA-N CCCCCCCCn1nnc2ccccc21 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ODAVMGHUCSBQHC-UHFFFAOYSA-N CCn1c2ccc3cc2c2cc(ccc21)CSc1ccccc1NC(=O)c1cccc(c1)C(=O)Nc1ccccc1SC3 chembl_34 5.0 4.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LRNXQESPSVQISX-UHFFFAOYSA-N CCn1c2ccc3cc2c2cc(ccc21)CSc1ccccc1NC(=O)c1cccc(n1)C(=O)Nc1ccccc1SC3 chembl_34 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FQXPKIMDHPOMEV-UHFFFAOYSA-N CCn1c2ccc3cc2c2cc(ccc21)CSc1ccccc1NC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1SC3 chembl_34 4.0 4.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VPRTVGPXTIFETN-UHFFFAOYSA-N CCn1c2ccc3cc2c2cc(ccc21)CSc1ccccc1NC(=O)COc1cccc(c1)OCC(=O)Nc1ccccc1SC3 chembl_34 4.0 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HTBMQNGLWIKSGR-UHFFFAOYSA-N CCn1c2ccc3cc2c2cc(ccc21)CSc1ccccc1NC(=O)c1ccc(cc1)OCc1ccccc1COc1ccc(cc1)C(=O)Nc1ccccc1SC3 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +PXCSXKDAGRQIOX-UHFFFAOYSA-N CCn1c2ccc3cc2c2cc(ccc21)CSc1ccccc1NC(=O)COc1ccc2ccccc2c1-c1c(ccc2ccccc12)OCC(=O)Nc1ccccc1SC3 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NLHLSSGFVQCMOY-UHFFFAOYSA-N COc1cccc(Cn2c(-c3ccc(-n4cncn4)cc3)nc3c(F)cc(F)cc32)c1 chembl_34 6.0 [] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +RAYXMHFBERBKGG-UHFFFAOYSA-N Fc1ccc(Cn2c(-c3ccc(-n4cncn4)cc3)nc3c(F)cc(F)cc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BSZIFTAIBXWNHQ-UHFFFAOYSA-N Fc1cc(F)c2nc(-c3ccc(-n4cncn4)cc3)n(Cc3cccc(Cl)c3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QVAQTKRWLKLHBZ-UHFFFAOYSA-N Fc1cccc(Cn2c(-c3ccc(-n4cncn4)cc3)nc3c(F)cc(F)cc32)c1 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OHNLPQHEPPJSOX-UHFFFAOYSA-N N#CCn1c(-c2ccc(-n3cncn3)cc2)nc2c(F)cc(F)cc21 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FXQNGRRNDJXWQO-UHFFFAOYSA-N C#CCn1c(-c2ccc(-n3cncn3)cc2)nc2c(F)cc(F)cc21 chembl_34 6.0 [] [] [] acid-fast +NFXGXGGMZMBEOU-UHFFFAOYSA-N Nc1nnc(Cc2noc3ccccc23)s1 chembl_34 6.0 5.5 5.5 [] [] [] gram-positive +FGIXPVLGYCJVCU-UHFFFAOYSA-N c1ccc(-c2cn3nc(Cc4noc5ccccc45)sc3n2)cc1 chembl_34 6.0 5.0 5.5 [] [] ['Alkaloids'] gram-positive +MDTWQLARFBPPCP-UHFFFAOYSA-N Clc1ccc(-c2cn3nc(Cc4noc5ccccc45)sc3n2)cc1 chembl_34 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +SJGDWLKYZKBXOY-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cn3nc(Cc4noc5ccccc45)sc3n2)cc1 chembl_34 6.0 5.5 5.0 gram-positive +PMRDYIOKWQMTBS-UHFFFAOYSA-N Brc1ccc(-c2cn3nc(Cc4noc5ccccc45)sc3n2)cc1 chembl_34 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +ASWISYMVVKFRET-UHFFFAOYSA-N COc1ccc(-c2cn3nc(Cc4noc5ccccc45)sc3n2)cc1 chembl_34 5.5 6.0 6.0 [] [] ['Alkaloids'] fungi +WPZXVUDDIGJEDP-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1ccc(-c2cn3nc(Cc4noc5ccccc45)sc3n2)cc1 chembl_34 6.0 5.5 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BDYHUKXFPLZZNU-UHFFFAOYSA-N Brc1c(-c2ccccc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +DJBBBUSZSOCYMO-UHFFFAOYSA-N Clc1ccc(-c2nc3sc(Cc4noc5ccccc45)nn3c2Br)cc1 chembl_34 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +KGYQFBQFYIYKPS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nc3sc(Cc4noc5ccccc45)nn3c2Br)cc1 chembl_34 6.0 5.5 5.0 gram-positive +YALAPOFTGPPNDL-UHFFFAOYSA-N Brc1ccc(-c2nc3sc(Cc4noc5ccccc45)nn3c2Br)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +HDILWIUFZWVUIT-UHFFFAOYSA-N COc1ccc(-c2nc3sc(Cc4noc5ccccc45)nn3c2Br)cc1 chembl_34 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +CHXNDIPCZPUCAY-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1ccc(-c2nc3sc(Cc4noc5ccccc45)nn3c2Br)cc1 chembl_34 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +PUWYKABXWNHGJS-UHFFFAOYSA-N O=Nc1c(-c2ccccc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +PQBPJGBKHQBGOK-UHFFFAOYSA-N O=Nc1c(-c2ccc(Cl)cc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +PDWDJRNFXDSUQH-UHFFFAOYSA-N O=Nc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 5.5 5.5 gram-positive +PFCKDCCGCHGIFZ-UHFFFAOYSA-N O=Nc1c(-c2ccc(Br)cc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +XXMCTWQNJXNRDJ-UHFFFAOYSA-N COc1ccc(-c2nc3sc(Cc4noc5ccccc45)nn3c2N=O)cc1 chembl_34 6.0 5.5 5.5 [] [] ['Alkaloids'] gram-positive +MQMCXRSLDIZPCM-UHFFFAOYSA-N O=Nc1c(-c2ccc(-c3cc4ccccc4oc3=O)cc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 6.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GACLHFKMKMYIKX-UHFFFAOYSA-N N#CSc1c(-c2ccccc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 6.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OEGRLPRAPBPTEV-UHFFFAOYSA-N N#CSc1c(-c2ccc(Cl)cc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 6.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HLOZJVJFVLXQON-UHFFFAOYSA-N N#CSc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 5.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MYXVZGJMCIOCIT-UHFFFAOYSA-N N#CSc1c(-c2ccc(Br)cc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 6.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FRYFNYWRPMQMAV-UHFFFAOYSA-N COc1ccc(-c2nc3sc(Cc4noc5ccccc45)nn3c2SC#N)cc1 chembl_34 6.0 6.0 6.0 fungi +ILIPNEUPOZGGHE-UHFFFAOYSA-N N#CSc1c(-c2ccc(-c3cc4ccccc4oc3=O)cc2)nc2sc(Cc3noc4ccccc34)nn12 chembl_34 6.0 5.5 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YIBLKWQEZMGWFO-UHFFFAOYSA-N N=C(N)NCCc1cc2c(O)c(c1)Cc1cc(CCNC(=N)N)cc(c1O)Cc1cc(CCNC(=N)N)cc(c1O)Cc1cc(CCNC(=N)N)cc(c1O)C2.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] [] gram-positive +BQJOZARAIGCTAI-UHFFFAOYSA-N Cc1cccc(-c2cccc(COc3c4cc(CCNC(=N)N)cc3Cc3cc(CCNC(=N)N)cc(c3O)Cc3cc(CCNC(=N)N)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(CCNC(=N)N)cc(c3O)C4)n2)n1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] [] gram-positive +NNWDABPITAODFB-UHFFFAOYSA-N Cc1cccc(-c2cccc(COc3ccc(CCNC(=N)N)cc3)n2)n1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +INXQROPQFNQMDX-UHFFFAOYSA-N Cc1ccc(-c2ccc(COc3c4cc(CCNC(=N)N)cc3Cc3cc(CCNC(=N)N)cc(c3O)Cc3cc(CCNC(=N)N)cc(c3OCc3ccc(-c5ccc(C)cn5)nc3)Cc3cc(CCNC(=N)N)cc(c3O)C4)cn2)nc1.O=C(O)C(F)(F)F chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DSZCPZAPOXIWAM-UHFFFAOYSA-N Cc1ccc(-c2ccc(COc3ccc(CCNC(=N)N)cc3)cn2)nc1.O=C(O)C(F)(F)F chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YKPZXPPZTADYMS-UHFFFAOYSA-N Cc1csc(-c2nc(COc3c4cc(CCNC(=N)N)cc3Cc3cc(CCNC(=N)N)cc(c3O)Cc3cc(CCNC(=N)N)cc(c3OCc3csc(-c5nc(C)cs5)n3)Cc3cc(CCNC(=N)N)cc(c3O)C4)cs2)n1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] [] gram-positive +FULQGBPHENLFDV-UHFFFAOYSA-N Cc1csc(-c2nc(COc3ccc(CCNC(=N)N)cc3)cs2)n1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YUARJZAQVSJOBQ-UHFFFAOYSA-N N=C(N)NCCCCCCCCCCNC(=N)N.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JHLSCEXCENJSFB-UHFFFAOYSA-N N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F chembl_34 5.5 4.5 [] [] ['Alkaloids'] gram-positive +ZQXYNGJLSGWMTE-HNXYLICVSA-N C[C@H](O)[C@@H]1C[C@@H](O)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +FJXNUOYLPBCKNU-VHSXEESVSA-N O=C(O)c1cn(C2CC2)c2nc(N3C[C@H](O)C[C@H]3CO)c(F)cc2c1=O chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +VXGNRZWWHFBJFA-RNCFNFMXSA-N COC(=O)[C@@H]1C[C@@H](O)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +WSZWJIJPXLODCE-WBMJQRKESA-N COC(=O)[C@@H]1C[C@@H](n2cc(CO)nn2)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 6.0 4.75 [] [] ['Alkaloids'] gram-positive +MYZIQLGGQPXAGL-GCJKJVERSA-N COC(=O)[C@@H]1C[C@@H](n2cc(Cc3ccccc3)nn2)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SEQYFJZVBMUEKD-ZDUSSCGKSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCC[C@H]3Cn3cc(CO)nn3)c(F)cc2c1=O chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KQQBHABNKCZFAJ-JTQLQIEISA-N O=C(O)c1cn(C2CC2)c2nc(N3CCC[C@H]3CO)c(F)cc2c1=O chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GIBXMYKSYPRTEE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CC4CC3CS4(=O)=O)c(F)cc2c1=O chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +OLFHLKXEKINOMA-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CC4CC3C[S+]4[O-])c(F)cc2c1=O chembl_34, spark 6.0 5.25 gram-positive +YPLSMQJIQQTDFZ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CC4CC3CS4)c(F)cc2c1=O chembl_34, spark 8.0 6.5 [] [] ['Alkaloids'] gram-positive +KKBUCYMZTNOOQK-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CC2CC1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +XGWOHRGCTHAHID-VXGBXAGGSA-N O=C(O)c1cn(C2CC2)c2nc(N3C[C@@H](O)[C@H](O)C3)c(F)cc2c1=O chembl_34, spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +ZQXYNGJLSGWMTE-PWZJLYFZSA-N C[C@@H](O)[C@@H]1C[C@@H](O)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 5.5 4.5 [] [] ['Alkaloids'] gram-positive +UZVPJPFKOORHFS-IBGZPJMESA-N O=C(O)c1cn(C2CC2)c2nc(N3CCC[C@H]3Cn3cc(Cc4ccccc4)nn3)c(F)cc2c1=O chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +BKFBBKNNGTZBPF-UHFFFAOYSA-N O=c1oc(CO)cc2cc(O)cc(O)c12 chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +PCBOPDBNIUGINS-UHFFFAOYSA-N COc1cccc(NC(=O)Nc2ccc3nc(Oc4ccc(F)cc4C(C)O)c(Cc4ccccc4)cc3c2)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZTTQZSKQPLTPMG-UHFFFAOYSA-N CC(O)c1cc(F)ccc1Oc1nc2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2cc1Cc1ccccc1 chembl_34 5.0 acid-fast +SUQWJVBVPBOQEV-UHFFFAOYSA-N CC(c1cc(F)ccc1Oc1nc2ccc(-n3cc(-c4ccccc4)nn3)cc2cc1Cc1ccccc1)n1ccnc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ACXXSEDDPWHZAU-XZOQPEGZSA-N COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)cc1 chembl_34 5.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ACXXSEDDPWHZAU-DHIUTWEWSA-N COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@H]2O)C=CC(C)(C)O4)cc1 chembl_34 4.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GHEBWBVTFSMHIJ-UHFFFAOYSA-N COc1ccc(-c2oc3c(CC=C(C)C)c4c(c(O)c3c(=O)c2O)C=CC(C)(C)O4)cc1 chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DODLFMXUTHHGIM-NRFANRHFSA-N COc1ccc([C@@H]2CC(=O)c3c(O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)c(O)c1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VRUKIMJALJVJOM-FCHUYYIVSA-N CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)[C@@H](O)C3=O)C=CC(C)(C)O2 chembl_34 5.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GMVWMCZZGCSTMK-UHFFFAOYSA-N CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc13)C=CC(C)(C)O2 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DFVFCZXJTRKRPI-FQEVSTJZSA-N CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1O)CC3=O)C=CC(C)(C)O2 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WUVGXZKCQBMDDK-FQEVSTJZSA-N CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](c1ccc(O)cc1O)CC2=O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PDTJZCUQXSFLDW-FQEVSTJZSA-N CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)CC3=O)C=CC(C)(C)O2 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZSRKMMIFJWHGDV-UHFFFAOYSA-N O=c1[nH]nc(-c2ccncc2)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PZDWZHZGZPMRHV-UHFFFAOYSA-N CN(Cc1ccccc1)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NHEHQSUAZAUJAK-UHFFFAOYSA-N CN(Cc1ccccc1Cl)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UZSUQZZQPPUFHC-UHFFFAOYSA-N CN(Cc1cccc(Cl)c1)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RBSOGTNRNLAALG-UHFFFAOYSA-N CN(Cc1ccc(Cl)cc1)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AVWNEALSTQKWFD-UHFFFAOYSA-N CN(Cc1ccc(Cl)cc1Cl)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HREUMFGKDIFHCE-UHFFFAOYSA-N CN(Cc1ccccc1Br)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LJVSPYPPCSAMDF-UHFFFAOYSA-N CN(Cc1cccc(Br)c1)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SRQRULIKUMMUBP-UHFFFAOYSA-N CN(Cc1ccc(Br)cc1)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QUCHFKYVVBHHHT-UHFFFAOYSA-N CN(Cc1ccccc1F)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PSPMLUOSNVRGFB-UHFFFAOYSA-N CN(Cc1cccc(F)c1)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YXRXMZZGHNFFGA-UHFFFAOYSA-N CN(Cc1ccc(F)cc1)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NYRONNHCLZYBDA-UHFFFAOYSA-N Cc1ccc(CN(C)Cn2nc(-c3ccncc3)oc2=O)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VTRFEMUYHTXFEQ-UHFFFAOYSA-N CN(Cc1cccc2ccccc12)Cn1nc(-c2ccncc2)oc1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RFJQGIYJJLWZJP-UHFFFAOYSA-N O=c1[nH]nc(-c2ccccc2)o1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FVWUHAWWLRNQDZ-UHFFFAOYSA-N O=c1oc(-c2ccccc2)nn1CN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ZCLCEGMSFUARNW-UHFFFAOYSA-N CC1CCCCN1Cn1nc(-c2ccccc2)oc1=O chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +FOUAINKSMKQABM-UHFFFAOYSA-N CC1CCCN(Cn2nc(-c3ccccc3)oc2=O)C1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VDGWAJVLXNNZLO-UHFFFAOYSA-N CC1CCN(Cn2nc(-c3ccccc3)oc2=O)CC1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +UVZMUJAAUABKNM-UHFFFAOYSA-N O=c1[nH]nc(-c2ccccn2)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WHIBGFNODCBRPF-UHFFFAOYSA-N O=c1oc(-c2ccccn2)nn1CN1CCCCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WFPLVIQGNSAKPZ-UHFFFAOYSA-N CC1CCCCN1Cn1nc(-c2ccccn2)oc1=O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NXNUTNDHEDXHKO-UHFFFAOYSA-N CC1CCCN(Cn2nc(-c3ccccn3)oc2=O)C1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LBQHMCMVSMFQEV-UHFFFAOYSA-N CC1CCN(Cn2nc(-c3ccccn3)oc2=O)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ACOVQKCTAPHNPF-UHFFFAOYSA-N O=c1[nH]nc(-c2cccnc2)o1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BRVMVNFOUNWSON-UHFFFAOYSA-N O=c1oc(-c2cccnc2)nn1CN1CCCCC1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DEPJOUHZHXCLPK-UHFFFAOYSA-N CC1CCCCN1Cn1nc(-c2cccnc2)oc1=O chembl_34 4.0 ['Piperidine alkaloids', 'Pyridine alkaloids'] ['Lysine alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ANNXUHBKHKOPMX-UHFFFAOYSA-N CC1CCCN(Cn2nc(-c3cccnc3)oc2=O)C1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KMHVVDLJGXQWMZ-UHFFFAOYSA-N O=c1c(Cl)nc(Cl)c(CCl)n1-c1ccccc1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IMVNNUIMTGKSKX-UHFFFAOYSA-N Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(Br)cc3F)ccc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WQSKWWYKQGVQLB-UHFFFAOYSA-N Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cccc4ccccc34)ccc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UEEYGKPNWTWNBV-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)cc2)c1C chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +XECTXAVLTHXJRS-TWGQIWQCSA-N CC(=O)/C=C(\O)c1ccccn1 chembl_34 4.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LEBGYKSLKZXFCQ-YFHOEESVSA-N CCC(=O)/C=C(\O)c1ccccn1 chembl_34 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XLYCQDJRGUWRNK-FLIBITNWSA-N CCCC(=O)/C=C(\O)c1ccccn1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SNRXYKZPMRHHLC-XFXZXTDPSA-N CCCCC(=O)/C=C(\O)c1ccccn1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LLQYWXFHYXVLLS-UVTDQMKNSA-N O=C(/C=C(\O)c1ccccn1)c1ccccc1 chembl_34 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GNPZAHFIMRPUJT-UHFFFAOYSA-N CCC(=O)C(C)C(=O)c1ccccn1 chembl_34 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZBEILIOSFDQFCJ-UITAMQMPSA-N CC(=O)/C=C(\O)c1cccnc1 chembl_34 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QOJZANCYZZSHBQ-POHAHGRESA-N CCC(=O)/C=C(\O)c1cccnc1 chembl_34 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NMKDHJOFWAIKLK-XFFZJAGNSA-N CCCC(=O)/C=C(\O)c1cccnc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MOIWCVWYPMQKDB-WQLSENKSSA-N CCCCC(=O)/C=C(\O)c1cccnc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GRTVREQUHXENGJ-ZROIWOOFSA-N O=C(/C=C(\O)c1cccnc1)c1ccccc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YQNQNVDNTFHQSW-UHFFFAOYSA-N CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1 chembl_34, spark 6.0 5.0 6.5 5.0 fungi +FDTZUTSGGSRHQF-UHFFFAOYSA-N O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O chembl_34 5.0 5.0 gram-positive +LNEASRRQGJJIJR-CNHKJKLMSA-N Cc1cc(N/N=C/c2ncc[nH]2)c2cc3c(cc2n1)OCO3 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +GDYLVFGEYKOHNV-VXLYETTFSA-N Cc1cc(N/N=C/c2ccccc2)c2cc3c(cc2n1)OCO3 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MNAWTFGICGSIKM-YKYKTHHOSA-N CC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(C4CO4)C=C3[C@H](O)C[C@@H]12 chembl_34 4.0 5.0 ['Norpimarane and Norisopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +AZVDGFALOQJRGB-BNERGVSPSA-N CC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(C4CO4)C=C3C(=O)C[C@@H]12 chembl_34 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +PZRIIRZYKYWTJV-BGMRAPHESA-N C=C[C@@]1(C)C[C@H](O)[C@@H]2[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]3CC[C@@]2(C)O1 chembl_34 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +NXXWKCNOXLSJRX-UHFFFAOYSA-N CC12CC3CC4(C=CC(=O)C(C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)C4C3O1)C2 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XFOVRUSXFOUQFT-UHFFFAOYSA-N CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cc(O)cc3c(=O)c2c1O chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +OJXQLGQIDIPMTE-UHFFFAOYSA-N CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +HVXHJNVYRXRHNX-UHFFFAOYSA-N CC(C)=CCc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1O)C=CC(C)(C)O4 chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +SDKLJUCURHMDBQ-UHFFFAOYSA-N CC(C)=CCc1c(O)ccc2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4 chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +GNRIZKKCNOBBMO-UHFFFAOYSA-N COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34, spark 5.5 4.5 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +AIKPPNPGDULNGJ-UHFFFAOYSA-N COc1cc2oc3c4c(cc(O)c3c(=O)c2c2c1OC(C)(C)CC2)OC(C)(C)CC4 chembl_34 4.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +OCHLEASELDOLFH-UHFFFAOYSA-N CC(C)=CCc1c2c(c3oc4c(O)cc(O)cc4c(=O)c3c1O)C=CC(C)(C)O2 chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +QFONJGHMNNNIHT-UHFFFAOYSA-N CC(C)=CCc1c2c(c(O)c3c(=O)c4cc(O)cc(O)c4oc13)C=CC(C)(C)O2 chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +RULXFBYMYBLIEC-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCN5CCCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCN1CCCCC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +HDFLZDSSUMQMJK-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCN5CCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCN1CCCC1 chembl_34 6.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VYKPAEDUIDEBHP-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)cc3)cc2)cn1C chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ISUNBNMTQNKUOQ-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cn(C)c(C(=O)NCCN5CCCCC5)n4)cc3)cc2)nc1C(=O)NCCN1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YZVZQDFTLWNGNW-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cn(C)c(C(=O)NCCN5CCCC5)n4)cc3)cc2)nc1C(=O)NCCN1CCCC1 chembl_34 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HTLAEYANZFMMAZ-UHFFFAOYSA-N Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCN1CCOCC1 chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PSWKYXXLPPELAV-UHFFFAOYSA-N c1ccc(-c2nc3ccccc3c3nc4ccccc4n23)nc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XYBDIYUOIFVEGW-UHFFFAOYSA-N c1csc(-c2nc3ccccc3c3nc4ccccc4n23)c1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XLBJFLGCRXYHDJ-UHFFFAOYSA-N c1cc(-c2nc3ccccc3c3nc4ccccc4n23)nc(-c2nc3ccccc3c3nc4ccccc4n23)c1 chembl_34 5.0 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QGPIUCDXZJZGBK-UHFFFAOYSA-N c1ccc2c(c1)nc(-c1ccc(-c3nc4ccccc4c4nc5ccccc5n34)s1)n1c3ccccc3nc21 chembl_34 5.0 5.0 6.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QFYKKJLSRYDAJJ-UHFFFAOYSA-N CSc1ncc(C2C(C(=O)Cc3ccc(Cl)cc3)=C(C)NC(C)=C2C(=O)Cc2ccc(Cl)cc2)n1Cc1ccccc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +QVMYRQCIQPISHN-UHFFFAOYSA-N CSc1ncc(C2C(C(=O)Cc3cccnc3)=C(C)NC(C)=C2C(=O)Cc2cccnc2)n1Cc1ccccc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KCPPASJQWABQQM-YVZXPGHUSA-N C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)C2C[C@@H]1C[C@H]3O chembl_34 4.5 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XWHHZLBJJBZBRM-VXPUYCOJSA-N CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCSCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WWWBAMGHRSRMDH-LGMDPLHJSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CCN(c2ccco2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VCXAZTBUMSVWPT-VBKFSLOCSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CCN(CCO)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JSUIZGUMJYDHAP-WJDWOHSUSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccccc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DRBGGADULGGSGZ-WJDWOHSUSA-N CC(=O)N1CCN(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DUKZGUYXVMIXJI-UVTDQMKNSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CCOCC1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WOJACCQMFCJQGY-PTNGSMBKSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CCN(C)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YJMPOATVTSDWLY-HKWRFOASSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CCN(c2ccccc2)CC1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JETCFXJBGDXPEB-VXPUYCOJSA-N CCCN(C)/C(=C1\C(=O)N(c2ccc(Cl)cc2)N=C1C)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JGPYQZHHHUJZCZ-DQRAZIAOSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCC(C)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HCNMSQSOROVBQU-ZCXUNETKSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N(C)C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VSSCKVIFSYDTDI-VXPUYCOJSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ITSGOBNGELNNFG-MRCUWXFGSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCN(C)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HNTBTBKIEMVPFX-VXPUYCOJSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCSCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CNNGJYQHKQQYCM-ZCXUNETKSA-N CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N(C)C chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PLFYWIFRSBYYDN-VXPUYCOJSA-N CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UKFSLJGNYHYSDG-MRCUWXFGSA-N CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N1CCN(C)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OIYDUEJDAGOPOS-UHFFFAOYSA-N CCC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)NC(C)CC)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +DMYIZWPSGZUWES-UHFFFAOYSA-N CCC(CC)NC(=N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)NC(CC)CC)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DVFDVRDFAMAKER-UHFFFAOYSA-N N=C(NC1CCCC1)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)NC7CCCC7)ccc6[nH]5)cc4)cc3)nc2c1 chembl_34 7.0 4.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VKUHLISPVIHFNW-UHFFFAOYSA-N N=C(c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)N7CCCC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCCC1 chembl_34 7.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XELFEVPXVORZEL-UHFFFAOYSA-N N=C(c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)N7CCCCC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCCCC1 chembl_34 7.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NWTMZKJAMIRLSG-UHFFFAOYSA-N CC1CCN(C(=N)c2ccc3[nH]c(-c4ccc(Oc5ccc(-c6nc7cc(C(=N)N8CCC(C)CC8)ccc7[nH]6)cc5)cc4)nc3c2)CC1 chembl_34 7.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YOTKYPMFBCPZTK-UHFFFAOYSA-N CC1CC(C)CN(C(=N)c2ccc3[nH]c(-c4ccc(Oc5ccc(-c6nc7cc(C(=N)N8CC(C)CC(C)C8)ccc7[nH]6)cc5)cc4)nc3c2)C1 chembl_34 6.0 5.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HDGQAVLSNAUNTK-UHFFFAOYSA-N N=C(c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)N7CCC(N8CCCC8)CC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCC(N2CCCC2)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +UXPRWFZEHJRIAY-UHFFFAOYSA-N N=C(c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)N7CCCCCC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCCCCC1 chembl_34 7.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UOAXFFKPIVDLLI-UHFFFAOYSA-N CCN1CCN(C(=N)c2ccc3[nH]c(-c4ccc(Oc5ccc(-c6nc7cc(C(=N)N8CCN(CC)CC8)ccc7[nH]6)cc5)cc4)nc3c2)CC1 chembl_34 6.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DBRRMMQBZFMUJN-UHFFFAOYSA-N N=C(c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)N7CCOCC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCOCC1 chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BUDHWTUEBOQYBM-UHFFFAOYSA-N N=C(c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)N7CCSCC7)ccc6[nH]5)cc4)cc3)nc2c1)N1CCSCC1 chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WJTAQQBGCZDLHY-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)c(Cl)c4)cc3)nc2c1 chembl_34 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +UWCYCDOIXYYAPS-UHFFFAOYSA-N COc1cc(Oc2ccc(-c3nc4cc(C(=N)NC(C)C)ccc4[nH]3)cc2)ccc1-c1nc2cc(C(=N)NC(C)C)ccc2[nH]1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LFPMSTBMFYYPRQ-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)c(C(F)(F)F)c4)cc3)nc2c1 chembl_34 7.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WPHKAIZZMARHDM-UHFFFAOYSA-N COc1cc(Oc2ccc(-c3nc4cc(C(=N)NC(C)C)ccc4[nH]3)c(Cl)c2)ccc1-c1nc2cc(C(=N)NC(C)C)ccc2[nH]1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +DKFGHFVHNQWRLY-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cc4Cl)cc3)nc2c1 chembl_34 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +CZUYMPZIDJERTC-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)cn4)cc3)nc2c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +AUESOHIKTYCOQS-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6cc(C(=N)NC(C)C)ccc6[nH]5)nc4)cc3)nc2c1 chembl_34 6.5 4.0 5.0 [] [] ['Alkaloids'] gram-positive +FLDNIPWXXBXFFB-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 6.0 4.0 6.0 [] [] ['Alkaloids'] fungi +ZPCJZVZRKVGOMF-UHFFFAOYSA-N O=c1c(C2N=C(c3ccccc3)SS2)coc2ccccc12 chembl_34 4.0 4.0 4.0 [] [] [] fungi +FDDHNKHJQFHRAV-UHFFFAOYSA-N O=c1c(C2N=C(c3ccccc3)SS2)coc2ccc(Cl)cc12 chembl_34 4.0 4.0 5.0 [] [] [] fungi +XFZWIRFFMKFRTJ-UHFFFAOYSA-N O=c1c(C2N=C(c3ccccc3)SS2)coc2ccc(F)cc12 chembl_34 4.0 4.0 4.0 [] [] [] fungi +SJBLEDKABBSALX-UHFFFAOYSA-N O=c1c(C2N=C(c3ccccc3)SS2)coc2cc(Cl)c(F)cc12 chembl_34 4.0 3.5 4.5 [] [] [] fungi +YAIOXCPMNPNHJP-UHFFFAOYSA-N Cc1ccc2occ(C3N=C(c4ccccc4)SS3)c(=O)c2c1 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +RKVBVNLAEDZRHM-UHFFFAOYSA-N O=c1c(C(=S)Nc2ccccc2)coc2ccccc12 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +IUPWSWUIAQAWIA-UHFFFAOYSA-N O=c1c(C(=S)Nc2ccccc2)coc2ccc(F)cc12 chembl_34 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +OPAZISRCQOKMLG-UHFFFAOYSA-N O=c1c(C(=S)Nc2ccccc2)coc2cc(Cl)ccc12 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +YKKAHLRTLRKDFW-UHFFFAOYSA-N O=c1c(C(=S)Nc2ccccc2)coc2cc(Cl)c(Cl)cc12 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HPDBLQLYHUXOIO-HNNXBMFYSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C=O)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FYPBVEGNZYFZOQ-INIZCTEOSA-N CCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +INMOXXFRQAQUMU-AWEZNQCLSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C(Cl)(Cl)Cl)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NFIMQJJGCVWLMO-INIZCTEOSA-N CCOC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YRBPBZKLACIQEM-INIZCTEOSA-N CCSC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YMCFVAZPENYNKS-KRWDZBQOSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C(C)C)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SZZMXFAVBIVAMH-FQEVSTJZSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)c5ccccc5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LDYUWQJBGVZWSC-AWEZNQCLSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VLRNDEDZZBJSBM-INIZCTEOSA-N CC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NGWLRSPFWQNFPK-AWEZNQCLSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C(Cl)Cl)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JEOZKAUJIDGMSD-SFHVURJKSA-N CCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YVMSZNASPOOEQW-SFHVURJKSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CC(C)C)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ISQQFPMRGFBVNG-PKHIMPSTSA-N CCC(C)C(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TVFQRLRISYDOMO-IBGZPJMESA-N CCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CNVSFZSPXVCNJT-KRWDZBQOSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C5CC5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OOTQETJCQQBCBQ-SFHVURJKSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C5CCC5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZTKXDWVYPLSZDO-IBGZPJMESA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C5CCCC5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZOULKCOFMSKFU-FQEVSTJZSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C5CCCCC5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MLKCEMFAEYMVSN-JJECGNGTSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CC5CC6CCC5C6)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IEWQBERWLFJZGP-UQKRIMTDSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCNCC4)c(F)c3)C(=O)O2)nn1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZMVTUPGLMGYDEA-KRWDZBQOSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VKAIHJMGPUDQBF-AWEZNQCLSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)C(F)(F)F)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXESVWSKFFTPBI-FQEVSTJZSA-N CCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZCKJWJVUBVLPDO-NRFANRHFSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)Cc5ccccc5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PBLIXBLPFZDQKY-FNNXTJRKSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)/C=C/c5ccccc5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JUMRYCNUNJYLPK-CXUHLZMHSA-N Cc1n[nH]cc1/C=N/n1c(C)nn(CN2CCN(C)CC2)c1=S chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RXZKGIJNBOLIJG-FYJGNVAPSA-N Cc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1c[nH]nc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QFAXQKMKTAQXNJ-LPYMAVHISA-N COc1ccc(-c2n[nH]cc2/C=N/n2c(C)nn(CN3CCN(C)CC3)c2=S)cc1 chembl_34 5.0 5.5 5.0 [] [] ['Alkaloids'] gram-negative +UWXUQFHKJFNIPA-LPYMAVHISA-N Cc1ccc(-c2n[nH]cc2/C=N/n2c(C)nn(CN3CCN(C)CC3)c2=S)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ILDGTUBFCWGPNI-HZHRSRAPSA-N CCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1c[nH]nc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KWJMBIXLPPPQBA-BUVRLJJBSA-N CCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1c[nH]nc1-c1ccc(OC)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UDKKBJYQBOTWLN-BUVRLJJBSA-N CCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1c[nH]nc1-c1ccc(C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HLJGXRPEOWLTCY-ZVHZXABRSA-N CCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1c[nH]nc1-c1ccc(Cl)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +AEHNHVMETFCFFF-FYJGNVAPSA-N Cc1n[nH]cc1/C=N/n1c(-c2ccccc2)nn(CN2CCN(C)CC2)c1=S chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NUNHURIXEPUHGX-YZSQISJMSA-N CN1CCN(Cn2nc(-c3ccccc3)n(/N=C/c3c[nH]nc3-c3ccccc3)c2=S)CC1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DNOPCMVIHLTYPN-WPWMEQJKSA-N COc1ccc(-c2n[nH]cc2/C=N/n2c(-c3ccccc3)nn(CN3CCN(C)CC3)c2=S)cc1 chembl_34 5.0 5.5 5.0 [] [] ['Alkaloids'] gram-negative +SLJKICBODNZQHL-WPWMEQJKSA-N Cc1ccc(-c2n[nH]cc2/C=N/n2c(-c3ccccc3)nn(CN3CCN(C)CC3)c2=S)cc1 chembl_34 5.0 5.5 6.0 [] [] ['Alkaloids'] fungi +GYFRJICBIDLCPX-UHFFFAOYSA-N c1ccc(CNCCn2ccnc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +PXBJNUZTSCHEGM-UHFFFAOYSA-N CCCCCCNC(=O)Cn1ccnc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +WGJGPIUSFBMNTG-UHFFFAOYSA-N C=CCc1cnc(CCC)n1CCCn1ccnc1CCC chembl_34 5.0 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +DKXNRMMDZDISLG-NRGUTWPYSA-N CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)n1ccnc1 chembl_34 5.0 [] [] [] acid-fast +YMWINJDXMNADPA-JCMMDZCXSA-N CCCc1nccn1C(CC(=O)OCC)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC chembl_34 5.0 [] [] [] acid-fast +IYSYKNHQGOPMET-CVRUDFDJSA-N CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)n1ccnc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RSRONESPATYYDM-DIKMWTQISA-N CCCc1nccn1C(CC(=O)OCC)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RRGIWXCJGJEXHB-UHFFFAOYSA-N CCCc1nccn1CCCn1ccnc1CCC chembl_34 5.0 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +CDLFWLJTAYWUCZ-KFMLRCQWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ABFUBSXBIXOKPU-WDQCWCDWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LZKJFJXAXBODBI-GWRUIMLNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HCWOARXUVWABSD-KIYWWUOHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GUCFWUGJPPSATF-MQTQZKBLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WCVXTVGOEVMPEN-BYXWWVKVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LTEBAXLJYNNJQB-WDQCWCDWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DMXYGECZPMVYMX-GWRUIMLNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GMGOPZZKAHHDDM-KIYWWUOHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VBGLBTIEUMJJIW-KAHOEWLPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PSNYBEIVSPIJAT-MQTQZKBLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HKXGZOXCYWZLRZ-BJWSHPLPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.0 5.0 gram-negative +CIEJMZASXSNRER-KAHOEWLPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.0 4.5 gram-negative +AAXNGDLPOSKYKZ-GAGJAMQLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 gram-positive +VIKSCZDVULQAHA-PFFGMONTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.0 4.25 gram-negative +YYZLEZBKLBXPPP-VUKDABBYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 gram-positive +PUYISKBJBNHZOX-VUKDABBYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 gram-positive +WHVPZPWLLQEGOJ-MFVYXNNISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 gram-positive +IJUBYCMQICQKMM-KAHOEWLPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)Nc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.0 4.5 gram-negative +DGVDJTJQZGMTLU-GAGJAMQLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 gram-positive +WRFVXRUHTGVOSP-PFFGMONTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.5 5.0 gram-negative +WCKQTJIBSXWAHB-LNQKEOTISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 gram-positive +CWNCNCSVQFHXEL-VUKDABBYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.0 5.0 gram-negative +PEFDBJKJDRIPGG-MQTQZKBLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FGEKNLXFZXJGOO-UHFFFAOYSA-N COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)CC1CC(O)(C2CN2C)CC(=O)C31O chembl_34 5.0 4.0 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UYHQCZYRKRLVIT-UHFFFAOYSA-N COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)CC1CC(O)(C2CN2)CC(=O)C31O chembl_34 4.0 4.0 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +ZZIAKWNWNFDUEO-UHFFFAOYSA-N NC1=C(Sc2ccccc2)C(=O)c2ccccc2C1=O chembl_34 5.0 6.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +FDLBGLHYVRBXLY-UHFFFAOYSA-N O=C1C(Cl)=C(N(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 chembl_34 5.0 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +OAZAINVXBRKWGE-UHFFFAOYSA-N N#Cc1ccccc1NC1=C(Br)C(=O)c2ccccc2C1=O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +KSVSDJNHZMUZCO-UHFFFAOYSA-N COc1cccc(SC2=C(N)C(=O)c3ccccc3C2=O)c1 chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +BAPUUJSXNSGXLT-UHFFFAOYSA-N O=C1C(Cl)=C(Nc2ccc(O)cc2)C(=O)c2ccccc21 chembl_34 5.0 5.0 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +TZEUXTKLKGFBCD-UHFFFAOYSA-N O=C1C(Cl)=C(NCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 chembl_34 5.0 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +SIVGDNKIBVDVJJ-UHFFFAOYSA-N Nc1c2ccccc2nc2c(=O)c3ccccc3c(=O)c=2n1-c1ccccc1 chembl_34 5.0 ['Acridone alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PJAIVNWCISZZLT-UHFFFAOYSA-N NC1=C(Sc2cccc3ccccc23)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 5.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +NFMZWHVVRAYCMF-UHFFFAOYSA-N O=C1C(Sc2cccc3ccccc23)=C(N(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +ALVUXZZKMZZWEI-UHFFFAOYSA-N N#Cc1ccccc1NC1=C(Nc2ccccc2C#N)C(=O)c2ccccc2C1=O chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HMWJSZLLGGZKNO-UHFFFAOYSA-N Cn1c(N)c2ccccc2nc2c(=O)c3ccccc3c(=O)c1=2 chembl_34 4.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VBCVHAIMZJPRTF-UHFFFAOYSA-N N#Cc1ccccc1NC1=C(Cl)C(=O)c2ccccc2C1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +KOIUSODGQGWLRM-UHFFFAOYSA-N COc1cccc(SC2=C(N(c3ccccc3)c3ccccc3)C(=O)c3ccccc3C2=O)c1 chembl_34 5.0 4.0 [] [] [] gram-positive +XCMVSSDTUHRYEY-UHFFFAOYSA-N O=C1C(Nc2ccccc2)=C(Sc2ccccc2)C(=O)c2ccccc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +OWCSIEJGSGYDSH-UHFFFAOYSA-N O=C1C(Nc2ccccc2)=C(Sc2cccc3ccccc23)C(=O)c2ccccc21 chembl_34 4.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +ULPLCAVORPQTIX-UHFFFAOYSA-N O=C1C(Nc2ccc(O)cc2)=C(Sc2ccccc2)C(=O)c2ccccc21 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +FTZXPDQIGSJMCU-UHFFFAOYSA-N O=C1C(Sc2ccccc2)=C(N(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FZBXSVPFDCIYND-UHFFFAOYSA-N NC(=S)NN=C1C2CCCC1C(c1ccccc1)NC2c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GIYLLADJPNKWNR-UHFFFAOYSA-N NC(=S)NN=C1C2CCCC1C(c1ccc(F)cc1)NC2c1ccc(F)cc1 chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DJGDPFHBMOQGPB-UHFFFAOYSA-N NC(=S)NN=C1C2CCCC1C(c1cccc(F)c1)NC2c1cccc(F)c1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +MDOYNWIJNLRWJA-UHFFFAOYSA-N NC(=S)NN=C1C2CCCC1C(c1ccc(Cl)cc1)NC2c1ccc(Cl)cc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +FYFKRWADMFHLDK-UHFFFAOYSA-N NC(=S)NN=C1C2CCCC1C(c1ccccc1Cl)NC2c1ccccc1Cl chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OMLYGPJMLHLXOI-UHFFFAOYSA-N Cc1ccc(C2NC(c3ccc(C)cc3)C3CCCC2C3=NNC(N)=S)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GNPHQWCAOLGWLI-UHFFFAOYSA-N COc1ccc(C2NC(c3ccc(OC)cc3)C3CCCC2C3=NNC(N)=S)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AUVPAQPHNQFATJ-UHFFFAOYSA-N COc1cccc(C2NC(c3cccc(OC)c3)C3CCCC2C3=NNC(N)=S)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BWKBENSALDRHJU-UHFFFAOYSA-N O=C1CS/C(=N\N=C2C3CCCC2C(c2ccccc2)NC3c2ccccc2)N1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZRTBGLIUWKKFMV-UHFFFAOYSA-N O=C1CS/C(=N\N=C2C3CCCC2C(c2ccc(F)cc2)NC3c2ccc(F)cc2)N1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MXTYHNOCPHYWDK-UHFFFAOYSA-N O=C1CS/C(=N\N=C2C3CCCC2C(c2cccc(F)c2)NC3c2cccc(F)c2)N1 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +ONAUVJTZHHTTRK-UHFFFAOYSA-N O=C1CS/C(=N\N=C2C3CCCC2C(c2ccc(Cl)cc2)NC3c2ccc(Cl)cc2)N1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +ZLMHCMLCFHMGIO-UHFFFAOYSA-N O=C1CS/C(=N/N=C2C3CCCC2C(c2ccccc2Cl)NC3c2ccccc2Cl)N1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +PNQFQCMWZLKRJX-UHFFFAOYSA-N Cc1ccc(C2NC(c3ccc(C)cc3)C3CCCC2C3=N/N=C2/NC(=O)CS2)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KDHXCRQGJVRWCD-UHFFFAOYSA-N COc1ccc(C2NC(c3ccc(OC)cc3)C3CCCC2C3=N/N=C2/NC(=O)CS2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DYVSQUKBNIOKTH-UHFFFAOYSA-N COc1cccc(C2NC(c3cccc(OC)c3)C3CCCC2C3=N/N=C2/NC(=O)CS2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZMAKJDCCVWJAEI-CRELNLGCSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GJZAMJSCIFJRDS-JGISPKCCSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LKMQJYZZDIIEFN-HJVJGKCASA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.5 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IELFISMQBUSQHE-NNAZINPRSA-N CCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CMACWFBAYWEVFE-AHAYUKIASA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FMCBVLDSNYCAQR-NNAZINPRSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GXBQEKNOHILMNZ-HJVJGKCASA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GLDZXPIFTYXSIL-AHLIZOBDSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KHMBQGABFHEHAD-ICZBTAHRSA-N CCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QIKVIENTRKNVEC-SGHCWUBQSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SKIVLUHWFBKSBR-CRELNLGCSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GSMWKIQBGJMEHS-RHMPANFFSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JWQYUVSXYCPZSW-LKHRNRTNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UKLPXDYGTOJLQZ-UBADCEDYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KIUGLYLJMHCDMF-AHAYUKIASA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LRNKFXHLYUYPNY-IXBXCHQGSA-N CCCCCC1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(C)CC)[C@H](O)[C@H]5O)C(O)C4OC(=O)C(C)C(C)O)[C@@H](O)[C@@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](COC(=O)C(C)C(C)O)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)C(C)C(C)O chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] acid-fast +NCVXXDJNSCHJBV-CIRPTVSTSA-N CCCCCC1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C(O)C4OC(=O)CCC)[C@@H](O)[C@@H]3O)[C@H](C)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H](COC(=O)C(C)C(C)O)[C@@H](O)[C@@H]3O)[C@@H]2OC(=O)C(C)C(C)O chembl_34 4.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] acid-fast +HURRTNNPHQQZGF-SARAIAIISA-N CS(=O)(=O)O.NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VARWGGWAGGXORM-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)CC1c1ccccc1O chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QNFDQLHXQHNSSW-UHFFFAOYSA-N COc1ccccc1C1CC(c2cc3ccccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DCDYLBUEWUAXJS-UHFFFAOYSA-N CN(C)c1ccc(C2CC(c3cc4ccccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RGZPNMORNSIMKI-UHFFFAOYSA-N O=C(O)c1ccccc1C1CC(c2cc3ccccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AWMPVMBRBJNFBG-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)CC1c1cccc([N+](=O)[O-])c1 chembl_34 5.0 5.0 gram-positive +WNFINFGFRHVQSV-UHFFFAOYSA-N COc1ccc(C2CC(c3cc4ccccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)c(O)c1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HXQKJNWKNVTFFU-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)CC1c1ccc(O)cc1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BFUNRFIFLMHURD-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)CC1c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XXEUJQJRPLAWKN-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)CC1c1ccccc1Cl chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YDJGEFMSVJXAEK-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)CC1c1ccccc1[N+](=O)[O-] chembl_34 5.0 5.0 gram-positive +RKLXDNHNLPUQRB-TVJUEJKUSA-N C=C1NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N/C(=C/C)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]5C(=O)N[C@@H](CSC4C)C(=O)NC(=O)[C@H](CC(N)=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)CSC5C)CSC3C)C(C)C)CSC2C)N[C@@H](CC(C)C)C(=O)NC1=O chembl_34 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JHHBLCCVVDYPHR-ANCOUOTRSA-N C=C1NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)O)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N/C(=C/C)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]5C(=O)N[C@@H](CSC4C)C(=O)NC(=O)[C@H](CC(N)=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)CSC5C)CSC3C)C(C)C)CSC2C)N[C@@H](CC(C)C)C(=O)NC1=O chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OTKMHQUTASAOSN-ZIBWEKEZSA-N C=C1NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N/C(=C/C)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]5C(=O)N[C@@H](CSC4C)C(=O)NC(=O)[C@H](CC(N)=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CSC5C)CSC3C)C(C)C)CSC2C)N[C@@H](CC(C)C)C(=O)NC1=O chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UHIXWHUVLCAJQL-MPBGBICISA-N C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MPTJIDOGFUQSQH-UHFFFAOYSA-N Clc1cc(Cl)c2c(c1)CCc1ccccc1C2n1ccnc1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] fungi +YOWOUDDHUGXZJW-UHFFFAOYSA-N COc1ccc(C2CC(c3cc4ccccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CVXAMNNDULTIHT-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)CC1c1ccccc1 chembl_34 5.5 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RWOCHYUTZDPIDH-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)CC1c1ccco1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CMPLGIHFRJOLEM-VHEBQXMUSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)CC1/C=C/c1ccccc1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CLKOFPXJLQSYAH-ABRJDSQDSA-N CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1 chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JSPUCPNQXKTYRO-LWILDLIXSA-N CC1=CCC[C@H]2[C@](C)(Cc3cc(O)ccc3O)[C@@H](C)CC[C@]12C chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZHNWIBRFILHVBA-JWNPUDRZSA-N CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc(Sc4cccc(C(=O)O)c4)c3O)[C@@H](C)CC[C@]12C chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YPIJUFYXFHJDPD-JWNPUDRZSA-N CC1=CCC[C@H]2[C@](C)(Cc3cc(O)cc(Sc4nc5ccccc5s4)c3O)[C@@H](C)CC[C@]12C chembl_34 8.0 4.0 [] ['Meroterpenoids'] ['Terpenoids'] gram-positive +KLKIESMJEUHQLI-KLURGBKRSA-N CC1=C(O)/C(=C/[C@H](C)CC/C=C(/C)CCC/C=C(/C)CCc2ccoc2)OC1=O chembl_34 5.0 5.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +ASDDNTIFAUVZTF-UAAQQQAZSA-N COC(=O)C1=CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]23COC(C)=O)[C@H]1C=O chembl_34, spark 5.0 4.5 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +WJXDNRYRYAGILU-GJTCYCQFSA-N CC(=O)O[C@@H]1OC=C2[C@@H](OC(C)=O)C[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@@]34CO)[C@H]21 chembl_34, spark 5.0 4.5 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +HZNSTAFUGUGFAZ-JMJANOEMSA-N CC(=O)O[C@@H]1OC(=O)C2=CC[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@@]34CO)[C@H]21 chembl_34, spark 6.0 4.5 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +KGLSSBJCYUTCKF-WKMSJAJJSA-N CC1(C)CCC[C@@]2(CO)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)c3cocc3CC[C@@H]12 chembl_34, spark 5.5 4.5 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +HTBVRXFAQQUUQL-OFFJBMDCSA-N CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4C(=O)O[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)CC[C@@H]12 chembl_34, spark 6.0 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +FQJRSISTDYPNPR-ARCYHYOLSA-N CC(=O)O[C@@H]1OC=C2[C@H]1[C@@]1(C)CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]1C[C@@H]2O chembl_34, spark 6.0 4.5 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +SOCWJJCWFLDOKZ-GWYOOKKSSA-N CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)c3cocc3CC[C@@H]12 chembl_34, spark 5.5 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +UZXKOVIRYVHQGU-PGMCJAAPSA-N C/C(=C\CC/C(C)=C/C[C@H](O)c1ccoc1)CC/C=C(\C)CC(=O)CC(C)C chembl_34, spark 5.0 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +QZOGSLSUTNSYEO-WAEZVMSBSA-N CO[C@@H]1OCC2=CC[C@@H]3[C@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@@]34CO)[C@H]21 chembl_34, spark 4.0 4.5 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +AYHRXZJQXUDDKY-FKIMKXKBSA-N CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C(C(=O)O)[C@@H](C=O)[C@@]3(C)CC[C@@H]12 chembl_34, spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +WZZYQRAVLUJPDZ-HZPDHXFCSA-N CC1=C(CC(C)(C)O)C(=O)[C@@]2(C)CCC[C@]2(C)C1 chembl_34 6.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +NOTOYLIXSSZPNA-UHFFFAOYSA-N O=C1NN=C(COc2ccccc2)C1Oc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +GXTWPMBMLAZMFV-UHFFFAOYSA-N CCC1=NNC(=O)C1Oc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +OZWFTNVTJCKBSO-UHFFFAOYSA-N COCC1=NNC(=O)C1Oc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +DLKTULICLPJMRO-UHFFFAOYSA-N CC1=NNC(=O)C1Sc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +QSTWDOHWCRILQE-UHFFFAOYSA-N CC(C)CC1=NNC(=O)C1Sc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +FLKQLOCOFOLPTB-UHFFFAOYSA-N CC(C)C1=NNC(=O)C1Sc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +WHRSBGOPZKQPBU-UHFFFAOYSA-N CC(C)CC1=NNC(=O)C1Sc1ccc(Cl)cc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +VJSKQBXTOVPBOE-UHFFFAOYSA-N CC1=NNC(=O)C1OCc1cccc(Br)c1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +SPSGQHQMQLSASC-UHFFFAOYSA-N CCC1=NNC(=O)C1SCc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +SZHWYSCSGNJBHR-UHFFFAOYSA-N CC(C)C1=NNC(=O)C1Oc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +LPGWAHORFJUVGV-UHFFFAOYSA-N CC(C)CC1=NN(C)C(=O)C1Oc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +VAOYFDLMCMEBPP-UHFFFAOYSA-N CC(C)CC1=NN(c2ccc(F)cc2)C(=O)C1Sc1ccccc1 chembl_34 2.0 2.0 2.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LHGCDIGFIBRMBP-UHFFFAOYSA-N CCC1=NN(c2ccc(F)cc2)C(=O)C1Oc1ccccc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +GUCRTJFYJXQLJD-UHFFFAOYSA-N COc1ccc(OC2C(=O)NN=C2C)cc1 chembl_34 2.0 1.0 1.0 [] [] ['Alkaloids'] gram-positive +JNZNNIOXUNGIHM-UHFFFAOYSA-N COCC1=NNC(=O)C1SCc1ccccc1 chembl_34 2.0 1.0 1.0 [] [] ['Alkaloids'] gram-positive +QYYHJSDRBRPOLK-UHFFFAOYSA-N O=C1NN=C(c2ccc(Cl)cc2)C1Oc1ccccc1 chembl_34 2.0 1.0 1.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +NAYVWKITQXXPIX-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(Cl)cc2)N=CN2CCN=C12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TVLKSKPWCWZYQT-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(F)cc2)N=CN2CCN=C12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SOXWJGAGDRIFAW-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(C)cc2)N=CN2CCN=C12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NTDVLUQWWZPVBS-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccccc2F)N=CN2CCN=C12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZIDSQVCJTZZAGV-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(OC)cc2)N=CN2CCN=C12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KBWUWKNYKAKGCY-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(OC)cc2)N=C(c2ccccc2)N2CCN=C12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HIGLPQKUVRBIAC-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(F)cc2)N=C(c2ccccc2)N2CCN=C12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FODRMJAZLALZAD-UHFFFAOYSA-N CCOC(=O)C1=C(NCc2ccccc2)N=CN2CCN=C12 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +MHCGLHAIGRTFEQ-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccccc2)N=CN2CCN=C12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XTMJTAMILUMGEL-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(Cl)cc2)N=C(c2ccccc2)N2CCN=C12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KCJXXFZOLGBAQZ-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(Br)cc2)N=CN2CCN=C12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +IQSKKTZJRWDVNK-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccccc2)N=C(c2ccccc2)N2CCN=C12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PZZOSVFTLLABOC-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)N=CN2CCN=C12 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +MEVJARWRQBQMTH-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccccc2C)N=C(c2ccccc2)N2CCN=C12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PNLXJFMFAXSZEX-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(C)cc2)N=C(c2ccccc2)N2CCN=C12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GXBAUGOPLDEGFK-UHFFFAOYSA-N CCOC(=O)C1=C(Nc2ccc(Br)cc2)N=C(c2ccccc2)N2CCN=C12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GWHUQGJHEYGGLA-FRKPEAEDSA-N OC1=CC=CC/C1=N\c1ncnc2[nH]cnc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QYWRQEFOTZQIGG-YEBZQRKISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YZUVQZLASRRYJE-NQEMOAKRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NC3CCCCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GIYHDJQXNKZKCY-ZWCMHFEMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NC(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DVISULUYXDLRBN-UDUBEWKSSA-N CCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XOVZSYZZDMLXTK-CAMWGXHQSA-N CCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZCVNIERCBJLUBM-ZWCMHFEMSA-N C=CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VXIRPYGXKOYQAH-ZWCMHFEMSA-N CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JKHKQJHCBGVSMU-WNKYNATCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc4c(c3)OCO4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OXQLUQPXBDBGFW-FKUOHRPESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OIOAUJADLJRJPL-CLULIVQLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JTMUQCBEKLRENY-JHTOMOPBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YMJHYPSJWZDLEA-AITNFIDISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FANLFNHBBLXBGJ-JHTOMOPBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PSOBTILIJWDPKO-JHTOMOPBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JEOVJJCAOSOVNL-QJVKFNQASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccc(O)cc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CXLPHWFJPPZWNF-CHRUQCGISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GSAOAGMHMUVLPQ-VJTMQNTQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FXQZITHFXIIFJA-DLAILYJNSA-N CCCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NLKZFNHEXSMMMR-CHRUQCGISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUJQFICLWCNUCO-VJTMQNTQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FZGRANVIJXMRJQ-AZSPNEKVSA-N CCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ATYLTSNQNAHAAO-DLAILYJNSA-N CCCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AEKNFLWUMXDSIR-VJTMQNTQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SSNGZWKBPVHADV-QJVKFNQASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LSTTZQLLMXXGGT-AZSPNEKVSA-N CCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UOARTGQUWLYIGV-FPYZZGAVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NC3CCCCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BWFBOZKAZHKFKS-NYKORDHASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NC(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AZXFIFPRGYHAIJ-TVQFGDPBSA-N CCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SKOGLYZNUIKCNA-ZYXXSMRWSA-N CCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JPWUVPUBVURSLV-NYKORDHASA-N C=CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MDWMDCVHRKXTSD-NYKORDHASA-N CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]3OC(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KRDOHEZBKOIROQ-AFHQAZFFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc4c(c3)OCO4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)C(C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BRYAFBDAUDLAAB-LZNXYLIOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KCRQDUNRPFUTDN-UJFALONWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GIJFWTKBIICFGQ-YEBZQRKISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XKULWKFVCJZMQE-GOECJWTLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WVBLGCBJQSYEPX-YEBZQRKISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VRTFQDPISWTPJK-UCQKPKSFSA-N CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)N chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FIZNHMLPUDFYHO-IWIPYMOSSA-N CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SOKHTXZHLOXLAH-QRQIAZFYSA-N CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1(C)N chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +NYGPQPZZWVEYAD-MIXAMLLLSA-N CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1(C)N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AQKCODMOKJTSQW-OYKKKHCWSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)N chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +SINNZHDHJUMBKE-MYYYXRDXSA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)N chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MAGRGEXJMZGGAM-VYYCAZPPSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)CC1(C)N chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XVCBKZPVZKWONM-MBTHVWNTSA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)CC1(C)N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FZPVCWZENTXCIZ-QRVIBDJDSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC/C(=N/OC)C(C)(N)C3)c(F)c21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PREQDSXGYOKXTN-OYKKKHCWSA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CC1(C)N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PEOFOHBPZSICPJ-CFRMEGHHSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1(C)N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VNTUIVLTGQIMBU-QFEZKATASA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1(C)N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JTZXNGAOLFZNPH-XYGWBWBKSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)CC1(C)N chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +FTBFZQJKXDHDFM-ONUIUJJFSA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)CC1(C)N chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +YKFAEDZVVLMSAJ-ALCWRWJBSA-N COC[C@H](C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC/C(=N/OC)C(C)(N)C3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AJRDZROBNGPJBY-LHDKQBCQSA-N CCO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H](C)COC)CC1(C)N chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KSZDSPPAHYDVDZ-HZHRSRAPSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1N chembl_34, spark 6.0 6.5 7.0 [] [] ['Alkaloids'] acid-fast +SZVBXPRXXQDRKI-RMKNXTFCSA-N O=[N+]([O-])c1ccc2[nH]c(/C=C/c3ccccc3)nc2c1 chembl_34, spark 5.0 5.0 5.0 fungi +VEIKFDKHUBMRBI-XBXARRHUSA-N COc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +RFPWGACXZFCMPI-RMKNXTFCSA-N Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 chembl_34, spark 5.0 4.25 5.0 fungi +PZCNKFZPQSCWOG-QHHAFSJGSA-N O=[N+]([O-])c1ccc2[nH]c(/C=C/c3ccc4c(c3)OCO4)nc2c1 chembl_34, spark 5.0 4.75 5.0 fungi +VQONEBSQBNCLEZ-QHHAFSJGSA-N O=[N+]([O-])c1ccc2[nH]c(/C=C/c3ccc(Cl)cc3Cl)nc2c1 chembl_34, spark 5.0 4.0 5.0 fungi +JEFCYGZYWCZZJN-QPJJXVBHSA-N O=[N+]([O-])c1ccc2[nH]c(/C=C/c3cccc(O)c3)nc2c1 chembl_34, spark 5.0 5.0 4.5 gram-positive +BPFGIDLJLIKONJ-RMKNXTFCSA-N Brc1ccc2[nH]c(/C=C/c3ccccc3)nc2c1 chembl_34, spark 5.5 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +UZDJLLPGXBHNLY-XBXARRHUSA-N COc1ccc(/C=C/c2nc3cc(Br)ccc3[nH]2)cc1OC chembl_34, spark 6.0 5.0 6.0 [] [] ['Alkaloids'] fungi +HBFUZKJGDYSNIQ-RMKNXTFCSA-N Cc1ccc(/C=C/c2nc3cc(Br)ccc3[nH]2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IRFKXKZQQRONDX-QHHAFSJGSA-N Brc1ccc2[nH]c(/C=C/c3ccc4c(c3)OCO4)nc2c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZCYHJULJSXNMMZ-QHHAFSJGSA-N Clc1ccc(/C=C/c2nc3cc(Br)ccc3[nH]2)c(Cl)c1 chembl_34, spark 5.0 5.25 5.0 [] [] ['Alkaloids'] gram-negative +SENYHNASSPOPLF-QPJJXVBHSA-N Oc1cccc(/C=C/c2nc3cc(Br)ccc3[nH]2)c1 chembl_34, spark 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DLIHQVDPAHPETM-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1=Cc1ccc(O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RAMMMQBJVJRCRC-UHFFFAOYSA-N CCCCOCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NAPPFJRDHLONMQ-UHFFFAOYSA-N CCCCOCCOc1ccc(CC2C(=O)NC(=S)NC2=O)cc1 chembl_34 5.0 ['Simple diketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KKZJGLLVHKMTCM-UHFFFAOYSA-N O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21 chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ZYLSQRWTESQSDA-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(-c2ccccc2)o1 chembl_34, spark 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KXCLFWJVCZOQEK-UHFFFAOYSA-N ClCCc1nnc(Cn2cnc3ccccc32)o1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BBOVMVHJGTVAPB-UHFFFAOYSA-N ClCc1nnc(Cn2cnc3ccccc32)o1 chembl_34 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PPUZIZOFVMOJSZ-UHFFFAOYSA-N CCc1nnc(Cn2cnc3ccccc32)o1 chembl_34, spark 4.0 4.75 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZOQZIQCJDJWIKU-UHFFFAOYSA-N COc1ccc(-c2nnc(Cn3c(C)nc4ccccc43)o2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MJWGCGIAPGRHTM-UHFFFAOYSA-N COc1ccccc1-c1nnc(Cn2c(C)nc3ccccc32)o1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YXTGQNUMXZUBSD-UHFFFAOYSA-N Cc1nnc(Cn2c(C)nc3ccccc32)o1 chembl_34, spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YUBIXKYXIYRHKN-UHFFFAOYSA-N Oc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)cc1 chembl_34, spark 4.5 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MLFTYUAEHMZKJX-UHFFFAOYSA-N Oc1ccccc1-c1nnc(Cn2cnc3ccccc32)o1 chembl_34, spark 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AXIXIIBJKVVWEP-UHFFFAOYSA-N COc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)cc1 chembl_34, spark 5.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LBCQCCOZABFRBB-UHFFFAOYSA-N c1ccc(-c2nnc(Cn3cnc4ccccc43)o2)cc1 chembl_34, spark 5.0 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XKXNYTMDJYUSSO-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(-c2ccccc2O)o1 chembl_34, spark 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RREKMECFIOLMTN-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(-c2ccccc2Cl)o1 chembl_34, spark 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NDAICEVIYJKPOP-UHFFFAOYSA-N CCc1nnc(Cn2c(C)nc3ccccc32)o1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OMQLGLZKPXGDFX-UHFFFAOYSA-N Clc1ccccc1-c1nnc(Cn2cnc3ccccc32)o1 chembl_34, spark 5.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZDYQIOWTRHKIKH-UHFFFAOYSA-N Cc1nnc(Cn2cnc3ccccc32)o1 chembl_34, spark 5.0 4.75 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TTYFXXCWYLLMMX-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(CCCl)o1 chembl_34, spark 5.0 4.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZYGQQEYZWGFXNH-UHFFFAOYSA-N COc1ccccc1-c1nnc(Cn2cnc3ccccc32)o1 chembl_34, spark 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GSHMBJQUAJESAL-UHFFFAOYSA-N Clc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)cc1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UXWBLCZDTFPPCO-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(CCl)o1 chembl_34, spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBFZMKIZFAQBDE-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(-c2ccc(O)cc2)o1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OKLLYVPHIYPSSK-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1nnc(-c2ccc(Cl)cc2)o1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RUQVXLIOJPKNCM-UHFFFAOYSA-N COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC chembl_34 4.0 fungi +LMNOGGWYIMBHHK-UHFFFAOYSA-N CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1 chembl_34 3.0 fungi +OHPJUBBWTNCBPF-UHFFFAOYSA-N COc1cc(C(C#Cc2c(C)nc(N)nc2N)C(C)C)cc(OC)c1OC chembl_34 3.0 fungi +VPNXKXUNASBBLU-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +UVQNCTDTAXLPKN-UHFFFAOYSA-N COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1 chembl_34 4.0 fungi +OEYXETAXVXPYMF-UHFFFAOYSA-N COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1 chembl_34 3.0 fungi +NNFDQABYXZBKRK-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC chembl_34 7.0 4.0 [] [] ['Alkaloids'] gram-positive +SNSXAUHNYLILPV-UHFFFAOYSA-N COc1ccc(OC)c(C(C)C#Cc2c(C)nc(N)nc2N)c1 chembl_34 4.0 fungi +JPENSYBRTSIYGO-UHFFFAOYSA-N COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1 chembl_34 6.0 4.5 gram-positive +USMIUYUTXWJTSL-UHFFFAOYSA-N COc1cc(-c2ccccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1 chembl_34 3.0 fungi +XZXVRKHUCSXVBM-UHFFFAOYSA-N COc1cc(-c2c(C)cccc2C)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1 chembl_34 3.0 fungi +ZPKUFQIPDAOKAE-UHFFFAOYSA-N COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(-c2c(C)cccc2C)c1 chembl_34 4.0 fungi +QVXYJVHNRPNRJL-UHFFFAOYSA-N COc1cc(-c2ccc(C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1 chembl_34 5.0 fungi +ATFDKOLABYIYCC-UHFFFAOYSA-N COc1cc(-c2cc(C)cc(C)c2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1 chembl_34 5.0 fungi +YYCPXVRHQUEVAW-UHFFFAOYSA-N COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1 chembl_34 4.5 fungi +GWGFEUVZNZOACY-UHFFFAOYSA-N COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1C chembl_34 4.0 fungi +OKGDVWUSAIIXTR-XAYXJRQQSA-N CCOC(=O)Cc1csc(N/N=C2\CC(c3ccccc3)N(C)C(c3ccccc3)C2C)n1 chembl_34 5.0 4.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +GEYGVQZLVBDNCI-JJKYIXSRSA-N CCOC(=O)Cc1csc(N/N=C2\CC(c3ccc(OC)cc3)NC(c3ccc(OC)cc3)C2C)n1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +OWWLUJSBBXPFQJ-MWAVMZGNSA-N CCOC(=O)Cc1csc(N/N=C2\CC(c3ccc(F)cc3)NC(c3ccc(F)cc3)C2C)n1 chembl_34 5.0 4.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +TVOVQGIWHXSTQL-SGWCAAJKSA-N CCOC(=O)Cc1csc(N/N=C2\CC(c3ccccc3)NC(c3ccccc3)C2C)n1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YIDBEUCIZSHDKE-HKOYGPOVSA-N CC1/C(=N/N=C2\NC(=O)CS2)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 5.0 4.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +HNDSGSZDBDIPTF-LGUFXXKBSA-N Cc1ccc(C2C/C(=N\N=C3/NC(=O)CS3)C(C)C(c3ccc(C)cc3)N2)cc1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AZMKNAHBKQFDGH-LGUFXXKBSA-N COc1ccc(C2C/C(=N\N=C3/NC(=O)CS3)C(C)C(c3ccc(OC)cc3)N2)cc1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +TZFKWRSPGMBYKF-YZSQISJMSA-N CC1/C(=N/N=C2\NC(=O)CS2)CC(c2ccc(F)cc2)NC1c1ccc(F)cc1 chembl_34 5.0 4.5 5.0 4.0 [] [] ['Alkaloids'] fungi +NSQOFVFFQAWIFP-YZSQISJMSA-N CC1/C(=N/N=C2\NC(=O)CS2)CC(c2ccc(Br)cc2)NC1c1ccc(Br)cc1 chembl_34 5.0 5.0 4.0 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +OPRKPOIDUCMTHC-YZSQISJMSA-N CC1/C(=N/N=C2\NC(=O)CS2)CC(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1 chembl_34 4.5 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +XFDMKJWHJUDNNX-JJIBRWJFSA-N CC1/C(=N/N=C2\NC(=O)CS2)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CMIRZOSWWZPOEV-NCELDCMTSA-N CCC1/C(=N/N=C2\NC(=O)CS2)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +MZTYXWLPRUXUNJ-BYNJWEBRSA-N CCOC(=O)Cc1csc(N/N=C2\CC(c3ccccc3)NC(c3ccccc3)C2CC)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YSAONVBCGSLBNX-MWAVMZGNSA-N CCOC(=O)Cc1csc(N/N=C2\CC(c3ccc(Cl)cc3)NC(c3ccc(Cl)cc3)C2C)n1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UYVNAOCUEQBMPE-MWAVMZGNSA-N CCOC(=O)Cc1csc(N/N=C2\CC(c3ccc(Br)cc3)NC(c3ccc(Br)cc3)C2C)n1 chembl_34 4.5 5.0 4.5 [] [] ['Alkaloids'] gram-negative +NANRMOWBBQSVHP-JJKYIXSRSA-N CCOC(=O)Cc1csc(N/N=C2\CC(c3ccc(C)cc3)NC(c3ccc(C)cc3)C2C)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JSLCWLJDKBNQMB-CMDGGOBGSA-N CN(C)/C=C(\C#N)C(=O)Nc1nc2ccccc2s1 chembl_34 4.5 4.0 5.0 fungi +KDUSXDCZRCEBJZ-ALCCZGGFSA-N N#C/C(=C/N)C(=O)Nc1nc2ccccc2s1 chembl_34 4.0 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LMORKNQYUAWJBJ-UHFFFAOYSA-N N#Cc1cncn(-c2nc3ccccc3s2)c1=O chembl_34 4.5 4.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QLMIQESYEWERGP-VOTSOKGWSA-N N#C/C(=C\NN)C(=O)Nc1nc2ccccc2s1 chembl_34 4.0 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +RTZCEFFMXFNBFV-VAWYXSNFSA-N N#C/C(=C\NNc1ccccc1)C(=O)Nc1nc2ccccc2s1 chembl_34 4.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LYOFVDRZNFOVSH-UHFFFAOYSA-N Nc1[nH]ncc1C(=O)Nc1nc2ccccc2s1 chembl_34 4.5 5.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BZLLMENKOBXDCH-UHFFFAOYSA-N Nc1c(C(=O)Nc2nc3ccccc3s2)cnn1-c1ccccc1 chembl_34 4.5 4.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QBPCMAIOFYFHIL-UHFFFAOYSA-N Nc1oncc1C(=O)Nc1nc2ccccc2s1 chembl_34 4.5 4.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VVVCFARUYJZBGP-UHFFFAOYSA-N Nc1ncc(C(=O)Nc2nc3ccccc3s2)c(N)n1 chembl_34 5.0 4.5 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SXLBANPPHHGYHU-UHFFFAOYSA-N N=c1c(C(=O)Nc2nc3ccccc3s2)cnc2sccn12 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LKSRBMGQWWZQPY-UHFFFAOYSA-N Nc1c(C(=O)Nc2nc3ccccc3s2)cnc2nnnn12 chembl_34 5.5 4.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KXPHYRBZNAULHZ-UHFFFAOYSA-N N=c1c(C(=O)Nc2nc3ccccc3s2)cnc2ccccn12 chembl_34 5.0 4.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AWFVAFBMGNTHAE-UHFFFAOYSA-N NC1=Nc2ccccc2NC=C1C(=O)Nc1nc2ccccc2s1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AHCWAVJWGVQWSB-FRKPEAEDSA-N O=C(N/N=C/c1cccc(Cl)c1)c1cnccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LQJRLBMTDPCAMP-FRKPEAEDSA-N O=C(N/N=C/c1ccccc1F)c1cnccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YOCVTWGRZCLTJA-CAOOACKPSA-N N#Cc1cccc(/C=N/NC(=O)c2cnccn2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +WVMAGODKUKYCTR-VIZOYTHASA-N O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cnccn1 chembl_34 4.0 acid-fast +VVRJCXDPEFMBRZ-VIZOYTHASA-N O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cnccn1 chembl_34 4.0 acid-fast +ZDRHNSQPEYXBDI-BBVNVTRHSA-N C=C1CC/C=C(\C)C[C@H](OC(=O)/C=C/c2ccc(O)cc2)CC(C)(C)C[C@@H]1OO chembl_34 4.0 ['Humulane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +NRRKOXGNVOPECW-QYWKDBBZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CNC3)C(=O)O[C@]12C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ILZYEYHIPNUWRI-GOLMSLGRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccncc4)C3)C(=O)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FJDXZVHHWJQDTO-JQVXJJFMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4cccc5ccccc45)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SZICGPFEHXWFNJ-DGVUSFKDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(OC)ccc5ccccc45)C3)C(=O)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WJEFIOKWUSZUFM-FYPZYZAJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4cccc5nc[nH]c45)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LOUQLYQBRYWTFP-JWWOMQADSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccccc4)C3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SYSGSBZPFPXRCC-GOLMSLGRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4cccnc4)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ANAZKRGUATVDBQ-OBVWTDGXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccnc5ccccc45)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WUJZCKGMFXFSEE-OBVWTDGXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccc5ncccc5c4)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FDQOBNRCVYTPOK-RXARNIECSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccnc5ncccc45)C3)C(=O)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WQQQUDROKZMYJS-SGTUATINSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN([C@@H](C)c4ccnc5ncccc45)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WQQQUDROKZMYJS-SMXRDDNFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN([C@H](C)c4ccnc5ncccc45)C3)C(=O)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OITZQVUFQKNFJY-YAIIAFOHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccncc4Br)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NEIFOEMCDMTHIO-OBVWTDGXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4cccc5ncccc45)C3)C(=O)O[C@]12C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LVSGNMJAHGADOO-QJIYOYMFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4cccc5nccnc45)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DOLFOQBBXQXIND-QJIYOYMFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4ccnc5cccnc45)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KNDXCMQNZXPRGV-UIPKLHSNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(O)cnc5ncccc45)C3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IMZNBJHINVKCOT-FSBIHJCJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(O)cnc5cccnc45)C3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZYWYMAVGXJGGDE-PIIGTOFESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(OC)cnc5ccccc45)C3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +TYACOHHGAUBQJM-SXINSBJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C3CN(Cc4c(OC)cnc5ncccc45)C3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +XZSAMLLNHPGSLE-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NCc2ccc3oc(-c4ccccc4Cl)cc(=O)c3c2)cc1 chembl_34 4.0 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CXDHNGOXRCXZQJ-UHFFFAOYSA-N CN(C)Cc1ccc2oc(-c3ccccc3Cl)cc(=O)c2c1 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FFSOLGFOSJAOHC-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CNc4ccc(S(N)(=O)=O)cc4)ccc3o2)cc1OC chembl_34 5.0 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZQESMDCLROQPOQ-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CN4CCNCC4)ccc3o2)cc1OC chembl_34 5.0 5.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YRXXYTKAGSNSMC-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CNc4ccc(C)cc4)ccc3o2)cc1OC chembl_34 5.0 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YYTMRBYXKSHLJN-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CN4CCOCC4)ccc3o2)cc1OC chembl_34 5.0 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WFIXMGUEHPVKCK-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CN(C)C)ccc3o2)cc1OC chembl_34 5.0 5.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KQBUOGBKGLDFLR-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CNc4ccc(S(N)(=O)=O)cc4)ccc3o2)cc1 chembl_34 5.0 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VGXSTGHOAOPDBY-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CN4CCNCC4)ccc3o2)cc1 chembl_34 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JLDLBCQTTWGOCH-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CNc4ccc(C)cc4)ccc3o2)cc1 chembl_34 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +POBHDGBUYVNUOO-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CN4CCOCC4)ccc3o2)cc1 chembl_34 5.0 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LGIXRRFIXTVUPR-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CN(C)C)ccc3o2)cc1 chembl_34 4.0 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +POOZZXGPMAJTEL-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CCl)ccc3o2)cc1OC chembl_34 5.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CWGQGBYAWISABD-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3cc(CCl)ccc3o2)cc1 chembl_34 5.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ACYKIGYYHQTWHB-UHFFFAOYSA-N O=c1cc(-c2ccccc2Cl)oc2ccc(CN3CCOCC3)cc12 chembl_34 4.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +LVEXDHXHMNBFKG-UHFFFAOYSA-N O=c1cc(-c2ccccc2Cl)oc2ccc(CN3CCNCC3)cc12 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IVURSJNKOFPQMR-GQSCTRQFSA-N CC1(C)CCC[C@]2(C)[C@H]3C=C4C(=CC(=O)C(O)=C4Cl)O[C@@]3(C)CC[C@@H]12 chembl_34 5.0 ['Furanoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +BQWVLURKNBYIRI-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21 chembl_34 5.0 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JVBSTILYONETTE-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BHIAYYZJURJDGM-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VEFSTLNWPSLKPU-UHFFFAOYSA-N CC(=O)c1ccc2c(c1)N(C(=O)CN1C(=O)c3ccccc3C1=O)c1ccccc1S2 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DFSUOZFSCKFNKX-UHFFFAOYSA-N O=C1CCC(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JZGAHCGFALLGTD-UHFFFAOYSA-N O=C1CCC(=O)N1CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QLDVHKRDRZKZQQ-UHFFFAOYSA-N O=C1CCC(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +RKAFERWDDYWOQW-UHFFFAOYSA-N O=C1C=CC(=O)N1CC(=O)N1c2ccccc2Sc2ccccc21 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ORWRCFHQRXUANX-UHFFFAOYSA-N O=C1C=CC(=O)N1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MNPRVSJABGOZEN-UHFFFAOYSA-N CC(=O)c1ccc2c(c1)N(C(=O)CN1C(=O)C=CC1=O)c1ccccc1S2 chembl_34 5.0 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +POIFVAZSGASQIK-UHFFFAOYSA-N CC(=O)c1ccc2c(c1)N(C(=O)CN1C(=O)CCC1=O)c1ccccc1S2 chembl_34 5.0 5.0 [] [] [] fungi +ZPDXLBXPIDCOCO-UHFFFAOYSA-N O=C1C=CC(=O)N1CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DNSZMTTUQYVQQA-SVBPBHIXSA-N CC(C)c1nc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)NCc2ccccc2)c[nH]1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QSLRURJBZJRNST-NSOVKSMOSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(C2CCC2)n1)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +IFZVJMRCMCQRBR-KYJUHHDHSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(C2CCCCC2)n1)C(=O)NCc1ccccc1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IXKWKZLEZZMTTM-BAPWEOGXSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Terpenoids'] fungi +JHAFPHOTQFPSLM-ZCYQVOJMSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(C2CCC2)n1)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WVCHPYGQYPZYQM-BDYUSTAISA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(C2CCCCC2)n1)C(=O)NCc1ccccc1 chembl_34 4.5 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CKWRJIRFPNVYKK-AQFXCFNKSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Amino acids and Peptides'] fungi +VXWBAUGGXWTQIZ-UNMCSNQZSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MXFARWTWBGGLMQ-SFTDATJTSA-N COC(=O)[C@H](Cc1c[nH]c(C(C)(C)C)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CWKKEWJMUOIZFW-VXKWHMMOSA-N COC(=O)[C@H](Cc1c[nH]c(C2CCC2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C chembl_34 4.0 4.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SQYKPGCPMSTNCM-ZEQRLZLVSA-N COC(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C chembl_34 4.0 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +CCBXSBQNPRYVHB-LBSWLTFXSA-N COC(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +YSCJAZHVBGBAJL-OALUTQOASA-N COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C chembl_34 4.0 4.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +CYVKBZBQVHAJDM-WMZOPIPTSA-N COC(=O)[C@H](Cc1c[nH]c(C(C)C)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +XUXBJLVAONJEJT-WMZOPIPTSA-N COC(=O)[C@H](Cc1c[nH]c(C(C)(C)C)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.5 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CEZNTNQBIRGLOB-HKUYNNGSSA-N COC(=O)[C@H](Cc1c[nH]c(C2CCC2)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +CNFDLVIRGIJEBV-FPOVZHCZSA-N COC(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HTOLJQIDFJLXEC-YBPWQOLZSA-N COC(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BQWXUSJDQZSRRC-SFTDATJTSA-N CC(C)c1nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)c[nH]1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NBCRXWCBEFPJAR-SFTDATJTSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(C(C)(C)C)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +QMSJLLJTHQWFNS-ZEQRLZLVSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(C2CCCCC2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CLJIPMZDAUDOQX-HLQCIJMISA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 4.5 4.0 [] [] [] gram-positive +LTDIWSJZMYDNEE-ROUUACIJSA-N CC(C)c1nc(C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)c[nH]1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JHTNJOAXCGGUCE-ROUUACIJSA-N CC(C)(C)c1nc(C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)c[nH]1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LXIDOTNBMGTCAJ-OALUTQOASA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c(C2CCC2)n1)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +SETQTLHNCBPQEJ-SFTDATJTSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c(C2CCCCC2)n1)C(=O)NCc1ccccc1 chembl_34 5.0 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CFSDPSOKJLJSIF-FSLZXCMFSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)C(=O)NCc1ccccc1 chembl_34 5.0 4.0 4.0 [] [] [] gram-positive +MMMFEMCYYILVRF-HOTGVXAUSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MRUDTQRRRYFECM-GJZGRUSLSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(C(C)C)n1)NC(=O)OC(C)(C)C chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +URODHDKXLDUZAF-GJZGRUSLSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(C(C)(C)C)n1)NC(=O)OC(C)(C)C chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NBSIDSFDXXMEFM-ROUUACIJSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)OC(C)(C)C chembl_34 4.0 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UXIRHDUWVQXKSI-HSGDIIJBSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1)NC(=O)OC(C)(C)C chembl_34 4.0 4.0 4.0 [] [] ['Terpenoids'] fungi +GJPVFCXMLCNNRH-RYUDHWBXSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c(C(C)C)n1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MBAYNTQJNNHAKO-RYUDHWBXSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c(C(C)(C)C)n1 chembl_34 5.0 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SXRXWNUZQOVGKL-STQMWFEESA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c(C2CCC2)n1 chembl_34 4.0 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JGPKWAMRADVTEI-GJZGRUSLSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c(C2CCCCC2)n1 chembl_34 4.5 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BFGIOSXIBISUPC-VJYSTVOCSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)n1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WXPCEHBXOILOTK-UWVGGRQHSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]cn1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CSXUWPFDACHWNE-DQEYMECFSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MHASWIIIQURANA-UPVQGACJSA-N CC(C)c1nc(C[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)c[nH]1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VUFFJHBSNHORBF-UPVQGACJSA-N CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)c[nH]1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VJNBJCNUNWJXQS-VXKWHMMOSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(C2CCC2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JMXZBJCIZHMZRJ-OALUTQOASA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YOJXHVFYJOGZLE-STQMWFEESA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RREXKDDYCRDSPM-HOCLYGCPSA-N COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ACXIKMWHBMQFDJ-HOTGVXAUSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(C2CCC2)n1)NC(=O)OC(C)(C)C chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FBTSYYQDEPYYRI-CUNXSJBXSA-N C[C@H](Nc1c(C(C)(C)C)[nH]c2c(C(C)(C)C)cc(C(C)(C)C)cc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 6.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VFUQPOSQUAVDEZ-UHFFFAOYSA-N O=c1ccsn1-c1ccccc1 chembl_34 5.0 5.0 [] [] [] gram-positive +GAIYQIXZLKXEAK-UHFFFAOYSA-N O=c1cc(Cl)sn1-c1ccccc1 chembl_34 5.5 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LQGREHBDXNUHDC-UHFFFAOYSA-N O=C1OC(Cn2sccc2=O)CN1c1ccccc1 chembl_34 5.5 8.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GLHQFZAWFHDNFE-UHFFFAOYSA-N O=c1ccsn1-c1ccc(F)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +MZLMQRHDSVTYHU-UHFFFAOYSA-N O=c1cc(Cl)sn1-c1ccc(F)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +YEEXTFCYBDACEF-UHFFFAOYSA-N O=C1OC(Cn2sccc2=O)CN1c1ccc(F)cc1 chembl_34 5.5 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SUHOJEBZVNEZFX-UHFFFAOYSA-N O=c1ccsn1-c1cccc(F)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +VDGJEIWRKWOMCA-UHFFFAOYSA-N O=C1OC(Cn2sccc2=O)CN1c1cccc(F)c1 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JPIKONHHXVLWEO-UHFFFAOYSA-N O=c1ccsn1-c1ccc(Cl)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +ZIOQEVKWYVUNBA-UHFFFAOYSA-N O=c1cc(Cl)sn1-c1ccc(Cl)cc1 chembl_34 7.0 7.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AESMDQDAYLETLO-UHFFFAOYSA-N O=C1OC(Cn2sccc2=O)CN1c1ccc(Cl)cc1 chembl_34 5.5 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PLGUAGAZYIMLFF-UHFFFAOYSA-N O=c1ccsn1-c1cccc(Cl)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +NSHFBMJAFSKJIJ-UHFFFAOYSA-N O=c1cc(Cl)sn1-c1cccc(Cl)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +TYIHDMNGGOJEJO-UHFFFAOYSA-N O=C1OC(Cn2sccc2=O)CN1c1cccc(Cl)c1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SCCCRPMWOOUSCW-UHFFFAOYSA-N COc1ccc(-n2sccc2=O)cc1 chembl_34 5.5 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KEVSBUOHXHJITA-UHFFFAOYSA-N COc1ccc(-n2sc(Cl)cc2=O)cc1 chembl_34 6.5 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PKPVPRBPKSCUGI-UHFFFAOYSA-N COc1ccc(N2CC(Cn3sccc3=O)OC2=O)cc1 chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WBOQFARZZAEKJV-UHFFFAOYSA-N Cc1ccc(-n2sccc2=O)cc1 chembl_34 5.5 5.0 [] [] [] gram-positive +UFKQWUTURRYDAW-UHFFFAOYSA-N Cc1ccc(-n2sc(Cl)cc2=O)cc1 chembl_34 5.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LDZSWQXTLQRTSH-UHFFFAOYSA-N Cc1ccc(N2CC(Cn3sccc3=O)OC2=O)cc1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UNLIZPUUXDIXOJ-UHFFFAOYSA-N O=c1ccsn1-c1ccc(C(F)(F)F)cc1 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PGUTTXFTWIWYJE-UHFFFAOYSA-N O=c1cc(Cl)sn1-c1ccc(C(F)(F)F)cc1 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GEPCVUPRYNQZEI-UHFFFAOYSA-N O=C1OC(Cn2sccc2=O)CN1c1ccc(C(F)(F)F)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZNNYZZQKFOAEQY-UHFFFAOYSA-N O=c1ccsn1-c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MSZZGABTZXBCAK-UHFFFAOYSA-N O=c1cc(Cl)sn1-c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 ['Chromones'] ['Chromanes'] ['Alkaloids'] gram-positive +KIFUFMYTXQYYNU-UHFFFAOYSA-N O=C1OC(Cn2sccc2=O)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UJFZDOCYWCYDMB-UHFFFAOYSA-N O=c1ccsn1Cc1ccccc1 chembl_34 5.0 5.0 [] [] [] gram-positive +BXQOWUSZAWCFIL-UHFFFAOYSA-N O=c1cc(Cl)sn1Cc1ccccc1 chembl_34 6.0 5.0 [] [] [] gram-positive +CPAYHZYCWQXKFV-UHFFFAOYSA-N O=C1OC(Cn2sccc2=O)CN1Cc1ccccc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +IFWSNCCCXFEADX-UHFFFAOYSA-N CC(=O)c1ccc(-n2sccc2=O)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +POLSTWHTYLJSEY-UHFFFAOYSA-N CC(=O)c1ccc(-n2sc(Cl)cc2=O)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HNHVBMNUJDZNRO-UHFFFAOYSA-N CC(=O)c1ccc(N2CC(Cn3sccc3=O)OC2=O)cc1 chembl_34 5.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FOFBPKXHLHATNJ-VNNUEHGTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2cccc(C(=O)NC)c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DCVGDSCSTXHCPC-AKKPDTAGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ILWSLNOWJSEIRO-DXQYTPLWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YBCCBIKMVRIPEM-XERMRZLSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YEOAVXJCIVJHKB-DUKQMIGRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)Nc2cnccn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PKZZHLQWKRGZOA-ZGROBJLSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LDMSYKCUHURSTO-XERMRZLSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCCOC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XXTIXCMPDPZHTM-AVEHHPFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCCO)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NMRLWMKRKBDFCI-IPMRICFTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC2CCC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RKNDLQGSQWPOFA-VGPIJIOQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC2CC2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IQGVKYIDGRFXCE-NNGMSXMZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NCC(F)(F)F)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IXMWCNIFWGHJOC-XERMRZLSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WBODNLRHFZFZRL-AVEHHPFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)N(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IWTSXJNGTTXMFK-DLKZTDGISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RXJCJWPPKSQMAS-IRNFSOKPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FAMHLUVVHPARTG-UHFFFAOYSA-N O=c1c2ccccc2nc(C(F)(F)F)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JJJIEERTIODMLN-UHFFFAOYSA-N O=c1c2ccccc2nc(C(F)(F)F)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 chembl_34, spark 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +UAYJWFVAHCXBAV-UHFFFAOYSA-N O=c1c2ccccc2nc(-c2c(F)cccc2F)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 chembl_34, spark 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RZUSXSQVNIHINB-UHFFFAOYSA-N O=c1c2ccccc2nc(-c2c(F)cccc2F)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 chembl_34, spark 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XXLSBMQCIZYUHA-UHFFFAOYSA-N O=c1c2ccccc2nc(-c2ccccc2)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 chembl_34, spark 4.0 4.75 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +BISOOQFLRNLBOQ-UHFFFAOYSA-N O=c1c2ccccc2nc(-c2ccccc2)n1Cc1cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ODOJBXMDSSOKTK-UHFFFAOYSA-N FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1nncc1COc1nc(-c2ccccc2)nc2ccccc12 chembl_34, spark 5.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +GPEQRYOQAKUZEP-UHFFFAOYSA-N FC(F)(F)c1nc(OCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)c2ccccc2n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QRAZWJZCENJQBI-UHFFFAOYSA-N FC(F)(F)c1nc(OCc2cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)c2ccccc2n1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XCRTZMBVWDFALA-UHFFFAOYSA-N FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2nc(-c3ccccc3)nc3ccccc23)nn1 chembl_34, spark 4.0 4.0 ['Isoquinoline alkaloids', 'Phenylalanine-derived alkaloids'] ['Tyrosine alkaloids', 'Pseudoalkaloids'] ['Alkaloids'] gram-positive +GMMOLELIMDWTDU-UHFFFAOYSA-N FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCn1cc(COc2nc(-c3ccccc3)nc3ccccc23)nn1 chembl_34, spark 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +AOQFRGATSOYAOZ-UHFFFAOYSA-N N#CCn1c(-c2ccccc2)nc2ccccc2c1=O chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HHTTXYNELLJQCH-UHFFFAOYSA-N N#CCOc1nc(-c2ccccc2)nc2ccccc12 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VVYJHLQUXYEZRL-UHFFFAOYSA-N CCn1c(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n[nH]c1=S chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UKTUGCRZRXCMEC-UHFFFAOYSA-N CCCn1c(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n[nH]c1=S chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XIEKRCJKKQSNRA-UHFFFAOYSA-N CCCCn1c(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n[nH]c1=S chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FZBMKXGHYCJKBO-UHFFFAOYSA-N S=c1[nH]nc(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RZAISPFQDWNKSB-UHFFFAOYSA-N Cc1ccc(-n2c(Cc3csc4nc(-c5ccc(Br)cc5)cn34)n[nH]c2=S)cc1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +JQJAXXDGYABEDK-UHFFFAOYSA-N CCNC1NN=C(Cc2csc3nc(-c4ccc(Br)cc4)cn23)S1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BTPCCSYDBLIOMP-UHFFFAOYSA-N CCCNC1NN=C(Cc2csc3nc(-c4ccc(Br)cc4)cn23)S1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DXVMTOWETCTZLG-UHFFFAOYSA-N Cn1c(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n[nH]c1=S chembl_34, spark 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KUKJMEJBEHVXAK-UHFFFAOYSA-N C=CCn1c(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n[nH]c1=S chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] fungi +QOOIFDXCIBSTKW-UHFFFAOYSA-N S=c1[nH]nc(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n1-c1ccc(Br)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] fungi +IKUNKSWGCKJDHJ-UHFFFAOYSA-N S=c1[nH]nc(Cc2csc3nc(-c4ccc(Br)cc4)cn23)n1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] fungi +QXSRGQRPCNIFBV-UHFFFAOYSA-N CNC1NN=C(Cc2csc3nc(-c4ccc(Br)cc4)cn23)S1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] fungi +KMYDUTYVOYZTSA-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 gram-positive +JDEGQQUIWFXQQD-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 6.0 gram-negative +UYWCJAUYDYZBTQ-GGYWPGCISA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CC(O)Cn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +GUFMQTOGXJHFDH-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Cn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 6.0 gram-negative +WMMGSNTWYGCJGL-ZVAWYAOSSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CC(O)Cn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +SSQYCTWRKRIESD-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 gram-positive +IWRFXZILQDPICM-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 chembl_34 5.0 6.0 gram-negative +OSDTZCKUJMDLHD-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 gram-positive +UKBCNIMCRCSDHP-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Cn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 gram-positive +JUVFUOUQDYQAQS-DNTJNYDQSA-N Fc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +IJZOGGRPJDTPNZ-AERZKKPOSA-N Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 chembl_34, spark 5.0 6.0 [] [] [] gram-negative +OSULTFTYNJANJV-AERZKKPOSA-N Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +WIEAUAFCVFTMIO-UFWORHAWSA-N Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +QLJDJLUSVJGILP-DNTJNYDQSA-N Clc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +BRNREFAZMCBAEM-VCHYOVAHSA-N Brc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 chembl_34, spark 5.75 5.0 [] [] [] gram-positive +FIPUELFNGBRFQC-DNTJNYDQSA-N Clc1ccc(-c2csc(N/N=C/c3ccc(Br)cc3)n2)cc1Cl chembl_34, spark 5.0 5.0 [] [] [] gram-positive +YVEHHYOVCYXXTC-UFWORHAWSA-N Oc1ccc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +QMAKTSZFIDMXJM-VXLYETTFSA-N Cc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +BUKMJIKFMNFLHC-DJKKODMXSA-N Fc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34, spark 5.0 4.75 [] [] [] gram-positive +NXMKNGLJOZZUMA-VCHYOVAHSA-N Fc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +DNKBHUSJDBZVTC-DJKKODMXSA-N Clc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JRONYSSNIMQOAX-IFRROFPPSA-N Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NHNPGJZEOBIYEH-IFRROFPPSA-N Oc1ccc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XNQDZSZLXRFJKH-IFRROFPPSA-N Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +MJSBGHQZRCOVHP-IFRROFPPSA-N Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VDMOFDFYCVDEHP-AWQFTUOYSA-N COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IUUBQJRLEOAUHC-DJKKODMXSA-N Clc1ccc(-c2csc(N/N=C/c3ccc(Br)cc3)n2)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +AALRMFYQWJBGLW-VXLYETTFSA-N COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ITKNRALPMCQMBP-GIJQJNRQSA-N Oc1ccc(Br)cc1/C=N/Nc1nc(-c2ccccc2)cs1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CHNHZGSHCVGQFG-UFWORHAWSA-N Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(-c2ccccc2)cs1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JDBALDNSHOGAEA-GIJQJNRQSA-N Oc1ccc(Cl)cc1/C=N/Nc1nc(-c2ccccc2)cs1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YQKYELGBAMTOTP-VCHYOVAHSA-N Clc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +JVPNZIQCYFGCJX-AWQFTUOYSA-N Cc1ccc(/C=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +MAFXBSVDQNIJJO-UFWORHAWSA-N Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(-c2ccccc2)cs1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +TVHIARIRJKWZOJ-WOJGMQOQSA-N COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PPHMPCRULIYQPF-WOJGMQOQSA-N Cc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +XIFHOLKYQGWKCK-UHFFFAOYSA-N [N-]=[N+]=NCC1Cc2c(ccc3ccccc23)O1 chembl_34 6.0 acid-fast +XIZJGZWUHYFKLT-UHFFFAOYSA-N CCCCCc1cn(CC2Cc3c(ccc4ccccc34)O2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CTJIVISVEYYFHX-UHFFFAOYSA-N CCCCCc1cn(CC2Cc3cc(C=O)ccc3O2)nn1 chembl_34 5.0 [] [] [] acid-fast +ANITZTPURWPAFV-UHFFFAOYSA-N CCCCCCc1cn(CC2Cc3cc(C=O)ccc3O2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ORCBKJJWJJCLTG-UHFFFAOYSA-N Cc1ccc(C)c2c1CC(Cn1cc(CO)nn1)O2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XQCPRRIYLNZGGI-LJEWAXOPSA-N Cc1ccc(C(OC[C@H](O)CN2CCCN(C[C@@H](O)COC(c3ccc(C)cc3)c3ccc(C)cc3)CC2)c2ccc(C)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XQCPRRIYLNZGGI-YDAXCOIMSA-N Cc1ccc(C(OC[C@@H](O)CN2CCCN(C[C@H](O)COC(c3ccc(C)cc3)c3ccc(C)cc3)CC2)c2ccc(C)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VGTHCHXFYHAGIH-XPSQVAKYSA-N Cc1ccc(C(OC[C@H](O)CN2CCN(C[C@@H](O)COC(c3ccc(C)cc3)c3ccc(C)cc3)CC2)c2ccc(C)cc2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +FHSJCBHOLCFCCC-ACHIHNKUSA-N O[C@@H](CNCCNC[C@H](O)COC(c1ccc(Br)cc1)c1ccc(Br)cc1)COC(c1ccc(Br)cc1)c1ccc(Br)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QKABGOLJDASWHS-ZPGRZCPFSA-N Cc1ccc(C(OC[C@@H](O)CNCCNC[C@H](O)COC(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1 chembl_34 6.0 [] [] [] acid-fast +QKABGOLJDASWHS-LQFQNGICSA-N Cc1ccc(C(OC[C@H](O)CNCCNC[C@@H](O)COC(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1 chembl_34 6.0 [] [] [] acid-fast +CHJKRMYMUMGGIY-ACHIHNKUSA-N COc1ccc(C(OC[C@@H](O)CNCCNC[C@H](O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 chembl_34 6.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +BEPXTJKUXBAYOS-UHFFFAOYSA-N CC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=O)N1 chembl_34 4.0 4.0 4.0 [] [] ['Amino acids and Peptides'] fungi +FPGMTESZAYZWNV-UHFFFAOYSA-N CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)NC(=O)N1 chembl_34 5.0 4.5 4.5 [] [] [] gram-positive +PIBPZYSVASLCQT-UHFFFAOYSA-N CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)NC(=O)N1 chembl_34 5.0 4.5 4.0 [] [] [] gram-positive +RVULUHFFBWCKCY-UHFFFAOYSA-N CC1=C(C(=O)OC(C)C)C(c2ccc(C)cc2)NC(=O)N1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +AEMGWUQPBAKYEE-UHFFFAOYSA-N COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KJWRCLGUELYADF-UHFFFAOYSA-N CC1=C(C(=O)OC(C)C)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1 chembl_34 5.0 5.0 5.0 fungi +UWDAKMDJVMGIPC-UHFFFAOYSA-N CC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2)NC(=O)N1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZANYRAHCEKSIBW-UHFFFAOYSA-N CC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=S)N1 chembl_34 4.0 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ASUTZQLVASHGKV-JDFRZJQESA-N COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2 chembl_34 6.0 6.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FOTQVOYAGFEOCD-QUKOSGBISA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(OP(=O)(O)O)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 chembl_34 6.5 6.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XFTJINGYQUEFQP-OZMWKAMBSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(OCCO)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 chembl_34 6.5 6.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +IJTMWMOPQKFNCQ-OZMWKAMBSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(NCCO)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 chembl_34 7.0 6.5 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PKDPVQWADNMFLC-KQYVQNMBSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(SCCO)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 chembl_34 7.0 6.5 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ODFMTQKYSYZABQ-KQYVQNMBSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(SCCN)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 chembl_34 6.5 6.5 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ANYDLMLIHHQQFA-OZMWKAMBSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(NCCN)N(CCCl)CCCl)C=C[C@@]31CCN(C)C2 chembl_34 6.5 6.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +QHAJPODVYRAMGA-RHNVWUFNSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(Oc4ccc([N+](=O)[O-])cc4)OP(=O)(O)O)C=C[C@@]31CCN(C)C2 chembl_34 6.5 6.5 gram-positive +KPPVPGHKOBVLQY-RQIOINNGSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(OCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 chembl_34 6.5 6.0 gram-positive +VOOJGRHRLRQAGX-RQIOINNGSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(NCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 chembl_34 6.5 6.0 gram-positive +FNCCQAWXISUGLU-VJFLIXRMSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(Oc4ccc([N+](=O)[O-])cc4)SCCO)C=C[C@@]31CCN(C)C2 chembl_34 7.0 6.0 gram-positive +YMWZCOUSHZGZOM-VJFLIXRMSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(Oc4ccc([N+](=O)[O-])cc4)SCCN)C=C[C@@]31CCN(C)C2 chembl_34 7.0 7.0 gram-positive +IWOJDONSKKRNGD-RQIOINNGSA-N COc1ccc2c3c1O[C@H]1C[C@@H](OP(=O)(NCCN)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 chembl_34 6.5 6.0 gram-positive +IHTGJYOIBAYZJE-UFFVCSGVSA-N Cc1c2c(nn1CC(=O)N/N=C/c1ccc(O)cc1O)-c1ccccc1S(=O)(=O)N2C chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +BEIPLYHZFQGXTH-FSJBWODESA-N CCOc1cc(/C=N/NC(=O)Cn2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)ccc1O chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +XYOCSKPNUXANDX-FSJBWODESA-N COc1ccc(/C=N/NC(=O)Cn2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)c(OC)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MCCOACAMTCODJI-WSDLNYQXSA-N COc1cccc(/C=N/NC(=O)Cn2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)c1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +BGLKULYJFZXAGX-VXLYETTFSA-N Cc1c2c(nn1CC(=O)N/N=C/c1cccs1)-c1ccccc1S(=O)(=O)N2C chembl_34 4.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VGMFEOJJLUOUGY-DJKKODMXSA-N Cc1c2c(nn1CC(=O)N/N=C/c1ccsc1)-c1ccccc1S(=O)(=O)N2C chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +GUDDMCVLQATERA-SRZZPIQSSA-N Cc1c2c(nn1CC(=O)N/N=C/c1cccnc1)-c1ccccc1S(=O)(=O)N2C chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GFDUAADKFODVFS-SRZZPIQSSA-N Cc1c2c(nn1CC(=O)N/N=C/c1ccccn1)-c1ccccc1S(=O)(=O)N2C chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JKLKGMLYUXPWHT-CIAFOILYSA-N Cc1c2c(nn1CC(=O)N/N=C/c1ccccc1)-c1ccccc1S(=O)(=O)N2C chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GHWZWISHABGHCN-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(COc3ccc(C4C(Cl)C(=O)N4c4ccc(Cl)cc4)cc3)c2c1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FQIRNWLBTUZKIT-UHFFFAOYSA-N Cc1ccc2c(COc3ccc(C4C(Cl)C(=O)N4c4ccc(Cl)cc4)cc3)cc(=O)oc2c1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GEHKJLPJNDYFAG-UHFFFAOYSA-N O=C1C(Cl)C(c2ccc(OCc3cc(=O)oc4ccc(Cl)cc34)cc2)N1c1ccc(Cl)cc1 chembl_34, spark 6.0 6.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DKKBLQLJHXEPQQ-UHFFFAOYSA-N O=C1C(Cl)C(c2ccc(OCc3cc(=O)oc4ccc5ccccc5c34)cc2)N1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MKKWMQJTZFKWCU-UHFFFAOYSA-N O=C1C(Cl)C(c2ccc(OCc3cc(=O)oc4c3ccc3ccccc34)cc2)N1c1ccc(Cl)cc1 chembl_34, spark 4.5 4.0 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UDVOEWUKOOISDH-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(COc3ccc(C4C(Cl)C(=O)N4c4ccc(Br)cc4)cc3)c2c1 chembl_34, spark 5.0 5.25 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +BXXNRHGQAUNVRE-UHFFFAOYSA-N Cc1ccc2c(COc3ccc(C4C(Cl)C(=O)N4c4ccc(Br)cc4)cc3)cc(=O)oc2c1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MONNIKNIIQANRH-UHFFFAOYSA-N O=C1C(Cl)C(c2ccc(OCc3cc(=O)oc4ccc(Cl)cc34)cc2)N1c1ccc(Br)cc1 chembl_34, spark 6.0 5.75 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XKJRJURWKRJAMT-UHFFFAOYSA-N O=C1C(Cl)C(c2ccc(OCc3cc(=O)oc4ccc5ccccc5c34)cc2)N1c1ccc(Br)cc1 chembl_34, spark 5.0 4.25 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +AHKIBIAGBFFTGN-UHFFFAOYSA-N O=C1C(Cl)C(c2ccc(OCc3cc(=O)oc4c3ccc3ccccc34)cc2)N1c1ccc(Br)cc1 chembl_34, spark 5.0 5.0 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZPGCYPDDVDIZHC-UHFFFAOYSA-N CCOc1c2ccccc2nc2oc3ccccc3c12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XYZUPXKUQYALDS-UHFFFAOYSA-N COc1ccc(Nc2c3ccccc3nc3oc4ccccc4c23)cc1 chembl_34 6.0 [] [] [] acid-fast +XSGYSGDBVMAGNM-UHFFFAOYSA-N c1ccc(Nc2c3ccccc3nc3oc4ccccc4c23)cc1 chembl_34 5.0 [] [] [] acid-fast +FRLSEASONDEFOD-UHFFFAOYSA-N CC(=O)c1ccc(Nc2c3ccccc3nc3oc4ccccc4c23)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +TXJQJFOHYASESR-UHFFFAOYSA-N COc1cccc(Nc2c3ccccc3nc3oc4ccccc4c23)c1 chembl_34 5.0 [] [] [] acid-fast +RPNBGHNLLNTXOI-IGORNWKESA-N CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SC(=S)N(C)C chembl_34 5.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] acid-fast +RPNBGHNLLNTXOI-SPFKKGSWSA-N CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1SC(=S)N(C)C chembl_34 5.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] acid-fast +BSFLSIUUNPTJRN-OOCWMUITSA-N CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CSC(=S)N(C)C)O[C@H]1SC(=S)N(C)C chembl_34 5.0 [] [] [] acid-fast +VMSRVIHUFHQIAL-UHFFFAOYSA-M CN(C)C(=S)[S-].[Na+] chembl_34 6.0 acid-fast +FBOACZNRJZBGIO-JBWIVTRYSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JMWDKOJTXQKPQI-KEQLYTDTSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1OCc1ccc2ccccc2c1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +QPZYLVHLJXMVPN-MRUDNGBMSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2cccc3ccccc23)[C@@H]1O chembl_34, spark 5.0 4.0 [] [] [] gram-positive +KGKPOXOKFZITDX-KEQLYTDTSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccc4ccccc4c3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1OCc1ccc2ccccc2c1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +XGYSOXMZKXSCIA-MRUDNGBMSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1OCc1ccc2ccccc2c1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +UHDJCPRFWHHPTB-NGTUMBJYSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2cccc3ccccc23)[C@@H]1OCc1ccc2ccccc2c1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +ULFKCJOQUPJGOL-CZIOGRNOSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccc4ccccc4c3)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2cccc3ccccc23)[C@@H]1OCc1ccc2ccccc2c1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +KFSMAOGZLUUDER-GYOPUMEISA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +JAZGRUVSWZNZAC-MSJSRACFSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4n3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccc3ccccc3n2)[C@@H]1OCc1ccc2ccccc2n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PHBDYBJOGVFIQU-JVDFBSCCSA-N CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)c3ccccc3)(C(=O)C3=C2O[C@H](C(C)(C)O)C3)C1(C)C chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +JPFIHCSOFANISP-UHFFFAOYSA-N CC(C)c1csc(C(=O)NN)n1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +RGQPCKPCRNPSLN-UHFFFAOYSA-N CC(C)=NNC(=O)c1nc(C(C)C)cs1 chembl_34 4.0 4.0 3.0 4.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +UAMYFTNBLPKVGK-BOPFTXTBSA-N C/C(=N/NC(=O)c1nc(C(C)C)cs1)c1ccccc1 chembl_34 4.0 4.0 3.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +XDAFHYYEPGNYSH-ZDLGFXPLSA-N C/C(=N/NC(=O)c1nc(C(C)C)cs1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OPNUWEMRKZOAEK-YVLHZVERSA-N C/C(=N/NC(=O)c1nc(C(C)C)cs1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 4.0 fungi +ITEQEHSUEJCWJW-ZDLGFXPLSA-N C/C(=N/NC(=O)c1nc(C(C)C)cs1)c1ccc(Br)cc1 chembl_34 4.0 4.0 4.0 5.0 [] [] [] acid-fast +OYKPSMJHNBMNMA-PDGQHHTCSA-N C/C(=N/NC(=O)c1nc(C(C)C)cs1)c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Amino acids and Peptides'] fungi +ZRQZVFNFMIRMTJ-YVLHZVERSA-N C/C(=N/NC(=O)c1nc(C(C)C)cs1)c1ccc(O)cc1 chembl_34 4.0 4.0 5.0 4.0 [] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +CFBQVBSLKXHVFA-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S)o2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Amino acids and Peptides'] fungi +XFQYXBOVHAGELG-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S)n2N)n1 chembl_34 5.0 5.0 5.0 5.0 [] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +ISKZMKBLVSAKTK-UHFFFAOYSA-N CC(=O)NNC(=O)c1nc(C(C)C)cs1 chembl_34 4.0 4.0 3.0 4.0 [] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WPZMBEWWJWVEQJ-OVCLIPMQSA-N CC(C)c1csc(C(=O)N/N=C/c2ccccc2)n1 chembl_34 4.0 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-negative +JBPKKEIXVTXOHD-QGMBQPNBSA-N COc1cc(/C=N/NC(=O)c2nc(C(C)C)cs2)cc(OC)c1OC chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +SPBJMAUBMOCPPX-RQZCQDPDSA-N CC(C)c1csc(C(=O)N/N=C/c2ccc(N(C)C)cc2)n1 chembl_34 4.0 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-negative +DWYCLLQLACXFRM-VIZOYTHASA-N CC(C)c1csc(C(=O)N/N=C/c2ccc(O)cc2)n1 chembl_34 4.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +RYVBVPNDWHACED-VIZOYTHASA-N CC(C)c1csc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)n1 chembl_34 4.0 4.0 4.0 4.0 fungi +BFRPLTUXZQQZGX-UBKPWBPPSA-N CC(C)c1csc(C(=O)N/N=C/c2cccc(Cl)c2Cl)n1 chembl_34 5.0 5.0 5.0 4.0 [] [] [] fungi +PKJCGTVLVBDIJL-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1c1ccccc1 chembl_34 4.0 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KJIDKBBDRDQHBC-UHFFFAOYSA-N COc1cc(C2OC(c3nc(C(C)C)cs3)=NN2C(C)=O)cc(OC)c1OC chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ORZAJMSSHJYAIA-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1c1ccc(N(C)C)cc1 chembl_34 4.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +VUZAVDQANIASIU-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1c1ccc(O)cc1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ALVJHEDTMZMMJG-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 4.0 fungi +IGXZHLAMDDSQRJ-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1c1cccc(Cl)c1Cl chembl_34 5.0 4.0 5.0 4.0 [] [] ['Alkaloids'] fungi +QUIKBWUIHSXFOV-NAZWXXJZSA-N Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCc1cccs1)C(=O)C(O)=C3C(C)C)/C(=C/NCCc1cccs1)C(=O)C(O)=C2C(C)C chembl_34 4.0 [] [] ['Terpenoids'] gram-positive +SHAJJIURNXNEME-PXDBBHOGSA-N COc1ccc2[nH]cc(CCN/C=C3\C(=O)C(O)=C(C(C)C)c4cc(C)c(-c5c(C)cc6c(c5O)/C(=C/NCCc5c[nH]c7ccc(OC)cc57)C(=O)C(O)=C6C(C)C)c(O)c43)c2c1 chembl_34 4.0 [] [] [] gram-positive +QYAOMBVONSLPMD-ANWKFNFGSA-N Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)C(O)=C2C(C)C chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +DEWQJVJPIGTTDA-XOTMQJHLSA-N Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCC1COCCOCCOCCOCCOCCO1)C(=O)C(O)=C3C(C)C)/C(=C/NCC1COCCOCCOCCOCCOCCO1)C(=O)C(O)=C2C(C)C chembl_34 4.0 [] [] [] gram-positive +OFPQBSPYLBBJAY-ZIBYCBICSA-N COCCN/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/NCCOC)c4c3O)c(O)c12 chembl_34 4.0 [] [] [] gram-positive +LYJFKPCNCWWNNS-GPROKNLHSA-N COCCOCCN/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/NCCOCCOC)c4c3O)c(O)c12 chembl_34 4.0 [] [] [] gram-positive +LWADLGKMFSHMJZ-AXITZHBMSA-N COCCOCCOCCN/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/NCCOCCOCCOC)c4c3O)c(O)c12 chembl_34 3.0 [] [] [] gram-positive +VGYDFYJYXQIBSR-RPLGEVEGSA-N COCCOC(CN/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/NCC(OCCOC)OCCOC)c4c3O)c(O)c12)OCCOC chembl_34 3.0 [] [] [] gram-positive +OMBBWIKFWBVBLB-WJWPHBLNSA-N Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/N3CCN(CCO)CC3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/N3CCN(CCO)CC3)c2c1O chembl_34 4.0 [] [] [] gram-positive +JUABCZKKGBPELI-XFQWXJFMSA-N Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N)C(=O)C(O)=C3C(C)C)/C(=C/N)C(=O)C(O)=C2C(C)C chembl_34 4.0 [] [] ['Terpenoids'] gram-positive +QWWCFFNOPIDFDJ-LYWFMZLMSA-N CCCCOCCOCCN/C=C1\C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)/C(=C/NCCOCCOCCCC)C(=O)C(O)=C4C(C)C)c(O)c21 chembl_34 4.0 [] [] [] gram-positive +ZBSUDVPRBYZWQS-UHFFFAOYSA-N Cc1nc2c(c(=O)[nH]1)c1nnc(-c3ccccc3)n1n2-c1nnc(-c2ccccc2)c(-c2ccccc2)n1 chembl_34 4.0 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +UHTAXVOUNNUVMT-UHFFFAOYSA-N Cc1nc2c(c(=O)[nH]1)c1nnc(C)c(=O)n1n2-c1nnc(-c2ccccc2)c(-c2ccccc2)n1 chembl_34 5.0 5.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GMMYPZGLEZHZIN-UHFFFAOYSA-N CSc1nn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2nc(-c3ccccc3)c3c(C)c(C#N)c(N)nc3c12 chembl_34 4.0 5.0 gram-negative +IQKJTZVQJJEIDO-UHFFFAOYSA-N CSc1nn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2nc3c(C#N)c(N)nn3c(N)c12 chembl_34 4.0 5.0 fungi +YYDSJBNZJBVQNL-UHFFFAOYSA-N N#Cc1c(N)nn2c(N)c3c(nc12)n(-c1nnc(-c2ccccc2)c(-c2ccccc2)n1)n1c(=O)c2ccccc2nc31 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +IOSBMZMYORUIPO-AISRSMMBSA-N CCCCCCCCCCOCc1cn([C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)OC)NC4=O)nn1 chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ODYJIOHZMQUNIL-IMEPFABBSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc(COc6ccc(-c7ccccc7)cc6)nn5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NQGFQEVJHFRSAR-UHFFFAOYSA-N NC1=NN=C(N)C1C(CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KMUPFVBEIFIZQB-UHFFFAOYSA-N N=C1ON=C(N)C1C(CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XTVDAFFTJXLBPG-UHFFFAOYSA-N NC1=NN=C(N)C1C(CS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KUOBJWFPGDSYLK-UHFFFAOYSA-N N=C1ON=C(N)C1C(CS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LFNPOVZPTIHSGO-UHFFFAOYSA-N COc1ccc2[nH]c(-c3ccccc3C)cc2c1 chembl_34 4.0 3.5 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OZCYSZTXUKPSFW-UHFFFAOYSA-N COc1ccc2[nH]c(-c3cc(OC)c(OC)c(OC)c3)cc2c1 chembl_34 4.0 3.5 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KZENUBMQSNJFCO-UHFFFAOYSA-N COc1ccc(-c2cc3cc(OC)ccc3[nH]2)cc1 chembl_34 3.5 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XZNGTBLWFCRXKR-UHFFFAOYSA-N c1ccc(-c2c[nH]c3ccccc23)cc1 chembl_34 4.5 3.5 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FDHHWJDURMICFB-UHFFFAOYSA-N COc1cc(-c2c[nH]c3ccccc23)cc(OC)c1OC chembl_34 4.0 4.0 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OUMZDWFYQVDLAY-UHFFFAOYSA-N COc1ccc(-c2c[nH]c3ccccc23)cc1 chembl_34 3.0 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KAPRUEDQFHHDCB-UHFFFAOYSA-N COc1cc(-c2c[nH]c3ccccc23)c(OC)cc1Br chembl_34 4.0 3.5 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HECFLCMJQQSTOE-UHFFFAOYSA-N COc1ccc2[nH]cc(-c3ccccc3)c2c1 chembl_34 4.5 3.5 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LKIMMXJGFTZPDW-UHFFFAOYSA-N COc1ccc2[nH]cc(-c3ccccc3C)c2c1 chembl_34 5.0 4.0 3.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RCXOAEBUYKJNLY-UHFFFAOYSA-N COc1ccc2[nH]cc(-c3cc(OC)c(OC)c(OC)c3)c2c1 chembl_34 4.0 4.0 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QGZFTBMJXZIGTC-UHFFFAOYSA-N COc1ccc(-c2c[nH]c3ccc(OC)cc23)cc1 chembl_34 4.0 3.5 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RVBWUUCPJRZJOH-UHFFFAOYSA-N COc1ccc2[nH]cc(-c3ccccc3C=O)c2c1 chembl_34 4.0 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +IDGGDCGWTXKFAI-UHFFFAOYSA-N COc1ccc2[nH]cc(-c3ccccc3C(C)=O)c2c1 chembl_34 3.5 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JFXRLSABXIELHJ-UHFFFAOYSA-N N=C1C(=S)N(c2ccc(Br)cc2)C(=S)N1c1ccc(Br)cc1 chembl_34 5.0 5.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KWBQHFNVLNKYBB-UHFFFAOYSA-N O=C1N(c2ccc(Cl)cc2)CC(=S)N1c1ccc(Cl)c(Cl)c1 chembl_34 5.5 5.5 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZKCOQQXAHFQFDJ-UHFFFAOYSA-N N=C1C(=S)N(c2ccc(I)cc2)C(=S)N1c1ccc(I)cc1 chembl_34 5.0 5.5 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XEAWQNNNRNFJJT-UHFFFAOYSA-N N#CC(=S)Nc1ccc(Cl)c(Cl)c1 chembl_34 5.5 6.5 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +CHNQWLANTYRRKP-INIZCTEOSA-N O=C(CF)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 gram-positive +DWOYKRAIDUNFPN-HNNXBMFYSA-N O=C(NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)C(F)F chembl_34 6.0 gram-positive +DEHQURMMRCBNIW-INIZCTEOSA-N O=C(CCl)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +OBUKLNPIBHZVLB-KRWDZBQOSA-N CC(=S)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +XYOGGPGTUYSEST-INIZCTEOSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +ZEOBXUCIQPLIHF-HNNXBMFYSA-N NC(=S)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +JRAAASNPVXEUKL-INIZCTEOSA-N O=CNC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +PYGCEZADZOSADC-INIZCTEOSA-N COC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +DQZWXGIIFBFCOS-KRWDZBQOSA-N O=C(NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)c1ccc([N+](=O)[O-])o1 chembl_34 5.5 gram-positive +ISGGXISVIQRKKY-KRWDZBQOSA-N O=C1O[C@@H](CNc2ccon2)CN1c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c(F)c1 chembl_34 6.0 gram-positive +YLZYYZUOXWGQDZ-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1ccccc1)=C(Br)C2=O chembl_34 5.5 [] [] ['Polyketides'] fungi +SGHNSQPIQRENHL-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1cccc(F)c1)=C(Br)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +JWJPBWNGHCTMJV-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1ccc(F)cc1)=C(Br)C2=O chembl_34 5.0 [] [] [] fungi +FONPEWLHFPOLGH-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1cccc(Cl)c1)=C(Br)C2=O chembl_34 5.0 [] [] [] fungi +DISAQWIOJIWVBH-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1ccc(Cl)cc1)=C(Br)C2=O chembl_34 5.0 [] [] [] fungi +ZAQAWFYVXIFRRV-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1ccc(Br)cc1)=C(Br)C2=O chembl_34 6.0 [] [] ['Polyketides'] fungi +ACKDMQMOLUHIHF-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1ccc(I)cc1)=C(Br)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +YURIUWGEIDCDER-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1cccc(O)c1)=C(Br)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +ZJSBXXGGLZRBCE-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1ccc(O)cc1)=C(Br)C2=O chembl_34 5.0 [] [] [] fungi +TWOQKHAOSBCQJA-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1cccc(C#N)c1)=C(Br)C2=O chembl_34 5.0 fungi +PJXAIULUPIUWIL-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1ccc(C#N)cc1)=C(Br)C2=O chembl_34 4.5 fungi +XKGJQQFDSUWJIF-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1ccc(OC)cc1)=C(Br)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +DSBWJCBITGXEDH-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Nc1ccc([N+](=O)[O-])cc1)=C(Br)C2=O chembl_34 4.5 fungi +WCGHBMIHBWGCNI-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Sc1ccccc1)=C(Sc1ccccc1)C2=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LKZQQUKYEVPRTF-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Sc1ccc(Br)c(Br)c1)=C(Sc1ccc(Br)c(Br)c1)C2=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XTPCBXXLOAJFLH-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Sc1ccc(C)c(C)c1)=C(Sc1ccc(C)c(C)c1)C2=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GWWLXNVJRXCZPD-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(Sc1ccc(CC)c(CC)c1)=C(Sc1ccc(CC)c(CC)c1)C2=O chembl_34 5.0 [] [] [] fungi +MSKISBIIDHARHP-UHFFFAOYSA-N CCc1nc2c(o1)C(=O)C(SOC)=C(SOC)C2=O chembl_34 4.0 [] [] ['Polyketides'] fungi +ASWXQMIZDXNTKA-UHFFFAOYSA-N CCc1nc2c(N)cccc2o1 chembl_34 4.0 [] [] [] fungi +PWWGDHVPQJXFHS-SRZZPIQSSA-N N#Cc1cccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +UPRMZZHVZXIXIG-RGVLZGJSSA-N COc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RXMGBUGDYHCFTN-RGVLZGJSSA-N COc1cccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +AYXZGAJJBUIRIV-RGVLZGJSSA-N COc1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VAOZIGNCIRWVGN-VXLYETTFSA-N Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZCVIBKBIDXHWJL-VXLYETTFSA-N Oc1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LGXWVNVCPIIGPD-KEBDBYFISA-N Fc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FKZNSUITXRTDDJ-KEBDBYFISA-N Fc1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AIFWTMNQUGHJCM-KEBDBYFISA-N Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JJTYWBMDLBXULI-KEBDBYFISA-N Clc1ccc2c(N/N=C/c3cccc(Br)c3)ccnc2c1 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HMKLLRAYBGDSIM-KEBDBYFISA-N Clc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XRKYRJFKHDBTQG-KEBDBYFISA-N Clc1cccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RNORFZAUNJISJL-KEBDBYFISA-N Clc1ccc2c(N/N=C/c3ccccc3Cl)ccnc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ISWFPJKNRCIKON-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Cl)cc3)o2)c1C chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DCEGAIJQMQYOCV-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(F)cc3)o2)c1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FMYCGCVDDQRGIS-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(C)c(Br)c3)o2)c1C chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +UBUNMQANZNUSDS-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccccc3)o2)c1C chembl_34 4.5 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XJRFKSFENIDIAH-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Br)cc3)o2)c1C chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +MDDNSQJILOTHCX-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Br)c(C)c3)o2)c1C chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +DMJOYPKVKLJUEE-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3cccc(F)c3)o2)c1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZXAUTCWYLAZANP-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3cc(Cl)cc(Cl)c3)o2)c1C chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +QYBVEGZPNZFILA-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)c1C chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +MYLANHFBEPWMHX-UHFFFAOYSA-N COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(C)c([N+](=O)[O-])c3)o2)c1C chembl_34 4.0 4.5 gram-negative +RUQKGZDUIMYAIL-AWLOPIQPSA-N C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(OC)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +WCSLWLXHOXMSMA-BGRQNGEGSA-N C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(O)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +OXMSFBSPAWXFTQ-JXMROGBWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)sc2ccccc12 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +XVCRSAAJAJMUPG-BQYQJAHWSA-N CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OAPGLPXMENNUKA-BQYQJAHWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)[nH]c2ccccc12 chembl_34 7.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BRQBYSQEABLADC-CMDGGOBGSA-N CN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3cc4ccccc4n3C)cc2C1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AADOHFJTSDFAAF-BQYQJAHWSA-N CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CNCC(=O)N2 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DVROUVDGEKDRTL-BQYQJAHWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)oc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RZPNYZPFZNZBND-CMDGGOBGSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCCN3)oc2ccccc12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +TVPFKRZTBLHFFW-JXMROGBWSA-N CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 chembl_34 8.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XSKYUXOMNYYVBJ-CMDGGOBGSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCCN3)oc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +AOAGGABOGHMZSL-BQYQJAHWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)sc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ORLQRNJZLPRIRD-BQYQJAHWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CCN3)oc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SBKBOJWLKBSMKT-ZZXKWVIFSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)sc2ccc(F)cc12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PMPHCPMHLIKMJW-BQYQJAHWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCC(=O)N3)oc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WXQZIOKWFUYPNX-BQYQJAHWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CN3)oc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SBALHPKLSNFVNC-BQYQJAHWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)oc2ccccc12 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +JMNNUBSJEUEKKR-BQYQJAHWSA-N CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CC1(CCNCC1)C(=O)N2 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMFVRUNCRUOHJN-CMDGGOBGSA-N CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)cccc1OC chembl_34 6.5 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +BYOSWWXWRKDSMR-MDZDMXLPSA-N CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC chembl_34 7.5 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +BCUUMFKWBFDFPE-BQYQJAHWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)sc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZIXSCOJWKIXXJL-CMDGGOBGSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)oc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +CXWZHSNLXAJYMQ-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3cccnc3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RHKFSMZQNMYMGA-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1 chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CYHRMQQEJPYYQU-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C(F)(F)F)cn3)cc(-c3cccnc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UTHBRSYQYAZHOI-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(CC)cn3)cc(-c3cccnc3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PRKHQSKTQFWPGJ-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(F)cn3)cc(-c3cccnc3)cc2n1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LXKRVXJCHWCIQA-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(Cl)cn3)cc(-c3cccnc3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DXKASNXPOCRCMH-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(S(C)(=O)=O)cn3)cc(-c3cccnc3)cc2n1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PWXQYTWWLZHTSG-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C(C)C)cn3)cc(-c3cccnc3)cc2n1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LPYHBQXASYFYSZ-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3nccc(C(=O)OC)n3)cc(-c3cccnc3)cc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DDRLPPPZBQXPOO-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3nccc(C4CC4)n3)cc(-c3cccnc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GOCPACVRZTWJMW-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3nc(C)cc(C)n3)cc(-c3cccnc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JUEGEQYABKTKRI-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3nc(C)cc(C(F)(F)F)n3)cc(-c3cccnc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OIKPUVGIFBCWLO-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3nc(C(F)(F)F)cc(C(F)(F)F)n3)cc(-c3cccnc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ULDPAUYYMDRQGQ-UHFFFAOYSA-N CNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AHHCJBNTWAHDNY-UHFFFAOYSA-N CCC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WKJAKTPELBFZGV-UHFFFAOYSA-N Cc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)NC4CC4)cn23)nc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DGQOFSPXJPBFKY-UHFFFAOYSA-N CCCCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cccnc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XGQBLIMXEPFIQW-UHFFFAOYSA-N Cc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)N(C)C(F)(F)F)cn23)nc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KJDNVMISTFWXEK-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3ccc(C)nc3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PVKBVEDKZQIBPE-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccc(C)nc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FQOKIWGLCSLEEB-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccc(OC)nc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RIPLRMVSSHSJMY-UHFFFAOYSA-N CCOC(=O)Nc1cn2c(-c3nccc(C)n3)cc(-c3cnc(N(C)C)nc3)cc2n1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ADEXQHKYMJSASG-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3nccc(C)n3)cc(-c3cnc(N(C)C)nc3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KCCNGWJHGUKZEA-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3cnc(N(C)C)nc3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BERMWPOSONSRQV-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(N(C)C)nc3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XPIBGMJVUKLMNV-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncccn3)cc(-c3cncnc3)cc2n1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FVGMXEKHKSNPMB-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cncnc3)cc2n1 chembl_34, spark 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BHFMPHXMPOIADT-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(OC)nc3)cc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XMXREKQYAQTQSR-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(N4CCCC4)nc3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZCLKMRBMKVQEEK-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(C)c(=O)c3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QGUJQBAWWLBPDZ-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CC)c(=O)c3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GYWZWAMVOFEQQF-UHFFFAOYSA-N CCCn1ccc(-c2cc(-c3ncc(C)cn3)n3cc(NC(=O)NCC)nc3c2)cc1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XRJJMGUVFQTPKV-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CCOC)c(=O)c3)cc2n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HEIWWNZDLYGFJT-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CC(=O)O)c(=O)c3)cc2n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RCDQRGVAJLELSV-UHFFFAOYSA-N CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CCF)c(=O)c3)cc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FQMHVKAKHSWHFG-UHFFFAOYSA-N CCc1c(CN2CCSCC2)cc(-c2ccccc2F)n1-c1ccccc1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NXLAZHQUAULWQA-UHFFFAOYSA-N CCc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UCOHODGPIMIJEL-UHFFFAOYSA-N CCc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OWXVYYYLNWIQMT-UHFFFAOYSA-N CCc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccc(F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YFTQSYDKIWBHIN-UHFFFAOYSA-N CCc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PDSWZHVMHKGLBF-UHFFFAOYSA-N CCc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZDVOERUUFSVSCF-UHFFFAOYSA-N CCc1c(CN2CCSCC2)cc(-c2ccc(C)cc2)n1-c1ccc(F)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MUBGVUXFJWJFGJ-UHFFFAOYSA-N CCc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CPCSLELLXSVSMK-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccccc1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NBCCOHRERXORQE-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccccc2)n1-c1ccc(F)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MYLJCIMYZVMQAN-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UTTIRJLRMJWOGK-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccccc2F)n1-c1ccccc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OREKIOHQZNWTAI-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(F)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YQYGFAXJEVYLPB-UHFFFAOYSA-N O=C(O)C1CN(C2CC2)c2c(ccc(-c3cc4n(c3)CCNC4)c2OC(F)F)C1=O chembl_34, spark 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WUYKPJOSVPYZIC-UHFFFAOYSA-N COc1c(-c2cc3n(c2)CCNC3)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O chembl_34, spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XALFJYRNRPWQBX-XLLULAGJSA-N C[C@H]1COc2c(-c3cc4n(c3)CCNC4)c(F)cc3c2N1CC(C(=O)O)C3=O chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FGXDJMUYYHVSTF-PIJUOJQZSA-N C[C@H]1Cn2cc(-c3ccc4c(c3OC(F)F)N(C3CC3)CC(C(=O)O)C4=O)cc2CN1 chembl_34, spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DRWCTHHBIPDDQX-CHPOKUKFSA-N COc1c(-c2cc3n(c2)C[C@H](C)NC3)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O chembl_34, spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UHDLDCOWNFSKEG-PIJUOJQZSA-N C[C@H]1Cn2cc(-c3cc4c(cc3F)C(=O)C(C(=O)O)CN4C3CC3)cc2CN1 chembl_34, spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BQSNEENMYCZLOF-AKABHXMESA-N C[C@H]1Cn2cc(-c3c(F)cc4c5c3OC[C@H](C)N5CC(C(=O)O)C4=O)cc2CN1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JHIUYRAVYSCIGS-MYHCZTBNSA-N C[C@H]1Cn2cc(-c3nc4c(cc3F)C(=O)C(C(=O)O)CN4C3CC3)cc2CN1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FXIYKYHKYQVVGE-CHPOKUKFSA-N C[C@H]1Cn2cc(-c3nc4c(cc3F)C(=O)C(C(=O)O)CN4c3ccc(F)cc3F)cc2CN1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DRWCTHHBIPDDQX-ZVDHGWRTSA-N COc1c(-c2cc3n(c2)C[C@@H](C)NC3)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGMMFXNMEFVXNL-CHPOKUKFSA-N C[C@@H]1NCCn2cc(-c3ccc4c(c3OC(F)F)N(C3CC3)CC(C(=O)O)C4=O)cc21 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WYONJDRKEQVPHY-XLLULAGJSA-N C[C@@H]1NCCn2cc(-c3c(F)cc4c(c3OC(F)F)N(C3CC3)CC(C(=O)O)C4=O)cc21 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MCKOWOUXMHZMCH-VPHXOMNUSA-N COc1c(-c2cc3n(c2)CCN[C@H]3C)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTCQDIDBKFSLFT-CHPOKUKFSA-N C[C@@H]1NCCn2cc(-c3cc4c(cc3F)C(=O)C(C(=O)O)CN4C3CC3)cc21 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UVOXBGOBQIBHGB-RFMBEDMFSA-N C[C@@H]1NCCn2cc(-c3c(F)cc4c5c3OC[C@H](C)N5CC(C(=O)O)C4=O)cc21 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +KDMBUIROFLUEEN-XLLULAGJSA-N C[C@@H]1NCCn2cc(-c3nc4c(cc3F)C(=O)C(C(=O)O)CN4C3CC3)cc21 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +HMVSWAMXNUMRIZ-VPHXOMNUSA-N C[C@@H]1NCCn2cc(-c3nc4c(cc3F)C(=O)C(C(=O)O)CN4c3ccc(F)cc3F)cc21 chembl_34, spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGMMFXNMEFVXNL-ZVDHGWRTSA-N C[C@H]1NCCn2cc(-c3ccc4c(c3OC(F)F)N(C3CC3)CC(C(=O)O)C4=O)cc21 chembl_34, spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MCKOWOUXMHZMCH-ZRKZCGFPSA-N COc1c(-c2cc3n(c2)CCN[C@@H]3C)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTCQDIDBKFSLFT-ZVDHGWRTSA-N C[C@H]1NCCn2cc(-c3cc4c(cc3F)C(=O)C(C(=O)O)CN4C3CC3)cc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +QVKCBGXEESWGAC-QXNREYOVSA-N COc1c(-c2cc3n(c2)C[C@H](C)N[C@@H]3C)c(F)cc2c1N(C1CC1)CC(C(=O)O)C2=O chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QZHOOQCSGZGSKN-UHFFFAOYSA-N CC(C)(C)OC(=O)n1ccc2cc(CNCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)ccc21 chembl_34 7.0 [] [] ['Alkaloids'] fungi +BEGNUDOBMBZOAF-UHFFFAOYSA-N CC(C)(C)OC(=O)n1ccc2cc(CNCC(O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KFNDXUMQSBHPHO-UHFFFAOYSA-N O=C(c1ccccc1)n1ccc2cc(CNCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)ccc21 chembl_34 8.0 [] [] ['Alkaloids'] fungi +PVFRBKGUAGZONY-UHFFFAOYSA-N O=C(c1ccccc1)n1ccc2cc(CNCC(O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QRTMWIAVQSJPCD-UHFFFAOYSA-N OC(CNCc1ccc2[nH]ccc2c1)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 8.0 [] [] ['Alkaloids'] fungi +JRSRGGXEZSVQCV-UHFFFAOYSA-N OC(CNCc1ccc2[nH]ccc2c1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CBKGCLRRPJOUEL-UHFFFAOYSA-N CN(Cc1ccc2[nH]ccc2c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ALMUAFMBTQXABU-UHFFFAOYSA-N CN(Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GJMQQYMSCDEBTA-UHFFFAOYSA-N CN(Cc1ccc2c(ccn2C(=O)c2ccccc2)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +IHDQEIVAVYPVRH-UHFFFAOYSA-N CN(Cc1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WDLMCWWYXKDLTD-LDADJPATSA-N Oc1ccc(Br)cc1/C=N/CCSCCc1ccccn1 chembl_34 2.5 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZYTDSULAUFPITL-SFQUDFHCSA-N O=[N+]([O-])c1ccc(O)c(/C=N/CCSCCc2ccccn2)c1 chembl_34 2.0 2.0 gram-positive +OONWVJRRXSKSRL-QGOAFFKASA-N COc1ccc(O)c(/C=N/CCSCCc2ccccn2)c1 chembl_34 2.0 1.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CANIUJYGVDXGTE-UHFFFAOYSA-N CC1=Nn2c(nnc(C)c2=O)NNP1(c1ccccc1)(c1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VFLYACZFLKYSFQ-UHFFFAOYSA-N Cc1nnc2n(c1=O)NP(C)(=O)NN2 chembl_34 5.0 4.5 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ASNNQDPRJKVEDM-UHFFFAOYSA-N CCOP1(=O)C(C)NN=C2N(N)C(=O)C(C)=NN21 chembl_34 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +TXSPDWPNKFKVNK-QLKAYGNNSA-N C/C=N/N1c2nnc(C)c(=O)n2NP1(=O)c1ccccc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +KFFPBWZQPPESLP-UHFFFAOYSA-N Cc1nnc(NN)n(N)c1=O chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +XXWAEPYFCRUUCG-UHFFFAOYSA-N CCOP1(=O)Nc2nnc(C)c(=O)n2NC1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YIUAPQXIGBLZGS-UHFFFAOYSA-N Cc1nnc(N)n(N)c1=O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OVIRFJJZPAYZHX-UHFFFAOYSA-N Cc1nnc2n(c1=O)N=C(c1ccccc1)C2(C#N)P(=O)(c1ccccc1)c1ccccc1 chembl_34 4.5 4.0 gram-positive +FBSRUAJKDXQHQC-UHFFFAOYSA-N CCOP1(=O)Sc2nnc(C)c(=O)n2NC1c1ccc(Cl)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +DJJZIYAYSROXCS-UHFFFAOYSA-N Cc1nnc2n(c1=O)N=C(c1ccccc1)CP(c1ccccc1)(c1ccccc1)(c1ccccc1)S2 chembl_34 5.0 4.0 [] [] [] gram-positive +SRBMPAOSWPYWTM-UHFFFAOYSA-N CC1=Nn2c(nnc(C)c2=O)SP1(c1ccccc1)(c1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XEWACNYMJDQGCE-UHFFFAOYSA-N Cc1nnc2n(c1=O)NP(=O)(c1ccccc1)S2 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BRTAAZXLXLRRFH-UHFFFAOYSA-N Cc1nnc(S)n(N)c1=O chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +WPIFXSCLOFEVPQ-ARJAWSKDSA-N CC(=O)/C=C\c1cc(C)cnc1Cl chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WPIFXSCLOFEVPQ-ONEGZZNKSA-N CC(=O)/C=C/c1cc(C)cnc1Cl chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WBARJHONXLUJEK-IHWYPQMZSA-N Cc1cnc(Cl)c(/C=C\CO)c1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WBARJHONXLUJEK-NSCUHMNNSA-N Cc1cnc(Cl)c(/C=C/CO)c1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LIQFQRHVIXCLAN-IHWYPQMZSA-N Cc1cnc(Cl)c(/C=C\C#N)c1 chembl_34 4.0 4.0 gram-positive +LIQFQRHVIXCLAN-NSCUHMNNSA-N Cc1cnc(Cl)c(/C=C/C#N)c1 chembl_34 4.0 4.0 gram-positive +KNMMNFCPGOFVTG-ARJAWSKDSA-N COC(=O)/C=C\c1cc(C)cnc1Cl chembl_34 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KNMMNFCPGOFVTG-ONEGZZNKSA-N COC(=O)/C=C/c1cc(C)cnc1Cl chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JEQMWUJIVLHXIM-UHFFFAOYSA-N CCN1CCN(c2c(-c3nnc(S)n3CCOC)cnc3c(C(F)(F)F)cccc23)CC1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +NIJKWXQRESUHDI-UHFFFAOYSA-N COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1N1CCN(C2CCCCC2)CC1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +JCSNVVYJCNGOIV-UHFFFAOYSA-N COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1N1CCC(CCCO)CC1 chembl_34, spark 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +MSLFNANTHMAWBR-UHFFFAOYSA-N CC(C)N1CCN(c2c(-c3nnc(S)n3-c3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1 chembl_34, spark 4.0 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZTFWSADDRRDSDQ-UHFFFAOYSA-N FC(F)(F)c1cccc2c(N3CCN(C4CCCCC4)CC3)c(-c3nnc(S)n3-c3ccccc3)cnc12 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +SEESCQFJKAJHAE-UHFFFAOYSA-N OCCCC1CCN(c2c(-c3nnc(S)n3-c3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1 chembl_34, spark 5.0 4.5 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WLKHISOTYZUYJR-UHFFFAOYSA-N NCCN1CCN(c2c(-c3nnc(S)n3Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +RWXVYCAUKCECQA-UHFFFAOYSA-N FC(F)(F)c1cccc2c(N3CCN(C4CCCCC4)CC3)c(-c3nnc(S)n3Cc3ccccc3)cnc12 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KYQUIKAJKMNARO-UHFFFAOYSA-N FC(F)(F)c1cccc2c(Cl)c(-c3nnc(S)n3Cc3ccccc3)cnc12 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ALXPQWLEFKLZTQ-UHFFFAOYSA-N Oc1c(-c2nnc(S)n2Cc2ccccc2)cnc2c(C(F)(F)F)cccc12 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BKTFKZQGZDMEKF-UHFFFAOYSA-N COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1NCCC(C)(C)C chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +DJQGXQPILLHXFZ-UHFFFAOYSA-N FC(F)(F)c1cccc2c(N3CCOCC3)c(-c3nnc(S)n3Cc3ccccc3)cnc12 chembl_34, spark 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +WHEQNAIGXWOTGG-UHFFFAOYSA-N OCCCC1CCN(c2c(-c3nnc(S)n3Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KBYMMRLFHUSQMR-UHFFFAOYSA-N CC(C)(C)CCNc1c(-c2nnc(S)n2Cc2ccccc2)cnc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HJRGGBDESJYWHD-UHFFFAOYSA-N FC(F)(F)c1cccc2c(NC3CCCCC3)c(-c3nnc(S)n3Cc3ccccc3)cnc12 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FQKOUYSZSLZPQP-UHFFFAOYSA-N COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1Cl chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZQFGBSVVECFWRT-UHFFFAOYSA-N COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1N1CC(C)OC(C)C1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KYBNQXTWLHKDTI-UHFFFAOYSA-N COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1N1CCOCC1 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +TVCRZOCXAOSCQV-UHFFFAOYSA-N COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1NC1CCCCC1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BRQVINZNHOJDLV-UHFFFAOYSA-N COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1NC1CC1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BXKFJUGLVGQHBJ-UHFFFAOYSA-N FC(F)(F)c1cccc2c(N3CCC(N4CCOCC4)CC3)c(-c3nnc(S)n3-c3ccccc3)cnc12 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YPZLDCFHUXJUJX-UHFFFAOYSA-N FC(F)(F)c1cccc2c(N3CCOCC3)c(-c3nnc(S)n3-c3ccccc3)cnc12 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WVNGKEZRUIHXGY-UHFFFAOYSA-N CC(C)(C)CCNc1c(-c2nnc(S)n2-c2ccccc2)cnc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HKRWITUQRFQVSA-UHFFFAOYSA-N FC(F)(F)c1cccc2c(NC3CCCCC3)c(-c3nnc(S)n3-c3ccccc3)cnc12 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IVDYLGZJFVQPNI-UHFFFAOYSA-N FC(F)(F)c1cccc2c(NC3CC3)c(-c3nnc(S)n3-c3ccccc3)cnc12 chembl_34, spark 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CATBEZHTRDHCPH-UHFFFAOYSA-N FC(F)(F)c1cccc2c(NC3CC3)c(-c3nnc(S)n3Cc3ccccc3)cnc12 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZXBMELKSAJAWAW-UHFFFAOYSA-N FC(F)(F)c1cccc2c(Cl)c(-c3nnc(S)n3-c3ccccc3)cnc12 chembl_34, spark 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HTWZCBWTMIJCEF-UHFFFAOYSA-N COCCn1c(S)nnc1-c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RKFYUVPEDWEJJX-UHFFFAOYSA-N Oc1c(-c2nnc(S)n2-c2ccccc2)cnc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RATLVAYATMEHHF-UHFFFAOYSA-N O=C1CSCC(=O)Nc2nc(nc(-c3ccccc3)n2)NC(=O)CSCC(=O)Nc2nc(nc(-c3ccccc3)n2)N1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +AVVKHRGFCAZVLF-UHFFFAOYSA-N O=C1CSSCC(=O)Nc2nc(nc(-c3ccccc3)n2)NC(=O)CSSCC(=O)Nc2nc(nc(-c3ccccc3)n2)N1 chembl_34 5.5 5.0 6.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +ZMKQULIYYWUCBZ-UHFFFAOYSA-N O=C1CCSCCC(=O)Nc2nc(nc(-c3ccccc3)n2)NC(=O)CCSCCC(=O)Nc2nc(nc(-c3ccccc3)n2)N1 chembl_34 5.0 5.0 6.0 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +VOPYUPDUKWKRHU-UHFFFAOYSA-N O=C1CCSSCCC(=O)Nc2nc(nc(-c3ccccc3)n2)NC(=O)CCSSCCC(=O)Nc2nc(nc(-c3ccccc3)n2)N1 chembl_34 5.0 5.0 6.0 5.0 [] [] ['Alkaloids'] fungi +NMNCTYLQGXQMQI-YJRDDRRQSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YJRSCXBFTGTYDK-ORDSOXSKSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SKNGPUYTHOTBBN-XWGQUMAYSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JLRHYKROZKPKHU-JQWJVVBSSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZEVXTUADWGRJHH-PYRCFIRYSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HSTZZKGOXMKKMB-VJTUGEHDSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HVDZPOHXEOQMSY-BYLGRWQRSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SNQWJPBUJKQZSA-NHWOCSEPSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HXWNKABRWKGBOF-CUXCWTNMSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GKLHFXWIZCTBRB-KVFJGDDZSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UPSXNLZSTUMZEY-RZZJOLRWSA-N CC(C)C/C=C/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QFTYSVGGYOXFRQ-UHFFFAOYSA-N NCCCCCCCCCCCCN chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +KLNPWTHGTVSSEU-UHFFFAOYSA-N NCCCCCCCCCCCN chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +YQLZOAVZWJBZSY-UHFFFAOYSA-N NCCCCCCCCCCN chembl_34 6.0 ['Acetate-derived alkaloids', 'Polyamines'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] acid-fast +SXJVFQLYZSNZBT-UHFFFAOYSA-N NCCCCCCCCCN chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +GJIJMHQTMOOXLK-HITNUHFXSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N=[N+]=[N-])c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 gram-positive +DSVQEIXICIIPPD-LSVOYXTKSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N=[N+]=[N-])c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.0 gram-positive +NWWIGKMGMQCHEI-MDNXUHGWSA-N CCCCCCCCCCOCc1cn([C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC4=O)nn1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BJPOTLJVAGADFQ-RNWBRDLNSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)[C@H](N=[N+]=[N-])c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 gram-positive +WTZTUQBHQMWIBL-YLBNDWRTSA-N CCCCCCCCCCOCc1cn([C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)OC)NC4=O)nn1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WXJZVGMUFZVWMQ-QIRHCDFDSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N=[N+]=[N-])c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 4.0 gram-positive +KLLLJCACIRKBDT-UHFFFAOYSA-N c1ccc(-c2cc3ccccc3[nH]2)cc1 chembl_34 3.0 3.5 3.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BSAXUDHEHFJVFG-UHFFFAOYSA-N COc1cc(-c2cc3ccccc3[nH]2)cc(OC)c1OC chembl_34 4.0 3.5 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BHCBPEBRFMLOND-UHFFFAOYSA-N COc1ccc(-c2cc3ccccc3[nH]2)cc1 chembl_34 3.5 3.5 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XEQHAEZWPZICKJ-UHFFFAOYSA-N c1ccc2[nH]c(-c3cccc4ccccc34)cc2c1 chembl_34 3.0 3.5 3.5 [] [] ['Alkaloids'] fungi +XLYAWBZMLNSOBU-UHFFFAOYSA-N COc1ccc2[nH]c(-c3ccccc3)cc2c1 chembl_34 4.5 3.0 3.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CXFVDAFLEVVNFX-IVKRHRARSA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GPYWTHQNFNOJGR-BZXOSAAPSA-N C=C(N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](CC(C)C)NC[C@H](CCCCN)NC(C)=O chembl_34, spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UCJSTTRPPIUOMI-XNMOYCSESA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)CN[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 4.75 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BGCUXIGTJFSEAB-WNNXUVENSA-N C=CCNC(=S)N/N=C/C=C/C=C/c1ccc([N+](=O)[O-])o1 chembl_34 4.0 fungi +PXRWAEFABSQYSI-WOXYBUCVSA-N C=CCNC(=S)N/N=C/C=C/c1ccco1 chembl_34 4.0 [] [] [] fungi +SXWOYFSYQUMJNE-LSSSNMCYSA-N C=CCNC(=S)N/N=C/C=C/C=C/c1ccco1 chembl_34 4.0 [] [] [] fungi +UVGCEDKRIKBJGN-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCCC3)cc(O)c12 chembl_34 5.5 5.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RCIBBWQBFRPYLU-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCNCC3)cc(O)c12 chembl_34 5.0 5.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HBTPJYFGRWBFNM-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCN3CCCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VTBMWBADQAISFP-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCCNCCO)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CVHNMBUBVLEZOT-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCN3CCNCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KVPSVYMNKHZPDT-UHFFFAOYSA-N CN1CCN(CCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 chembl_34 4.5 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SHZPLHNZNFGRHF-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(OCCN3CCCCC3)cc(O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LZMKMPQKXWTPGP-UHFFFAOYSA-N CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GHHWVGAMNAXLDT-UHFFFAOYSA-N CCCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OPEIRBWEZYBFFC-UHFFFAOYSA-N CCCNCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 chembl_34 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DLVPRMJSUGVGAY-UHFFFAOYSA-N CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OADUPTLWMARHDE-XBJFMILWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(NC(=O)C(C)(C)C)cc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IXYIARVZRHDNLA-SARDKLJWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(N)cc2)NC1=O chembl_34, spark 4.5 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RRRIRSIYYNREAO-WWHONRAUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(NC(=O)Cc3ccccc3)cc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LQCPTOJKIUGBPU-KBAJFMQVSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IOSUHWROHQGFTD-XVPUUEGOSA-N CC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1 chembl_34, spark 4.5 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MJZJFKLSXWEZPP-MIPYRDRASA-N CCC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1 chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XKPJOSUKKNRHPF-XBJFMILWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(NC(=O)C(C)C)cc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MVCRVBQRVNMOBZ-PBOFPZDRSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(NC(=O)C3C4CC5CC(C4)CC3C5)cc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FIBAJBIIGIKKJM-RQVOMDQJSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc([N+](C)(C)C)cc2)NC1=O.[I-] chembl_34 5.0 4.0 gram-positive +JMTMSRWWXDABOS-SARDKLJWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=O chembl_34, spark 5.0 4.0 gram-positive +AKTAELPUIOOJKK-WVRXEKPCSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(NC(=O)C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LOVANTAJETZLCI-UHLSBEBOSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(NCc3ccccc3)cc2)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IRFCTDFXNVDLDS-ZCWJDUOTSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJGFVZBTNKODFQ-LURJTMIESA-N C[C@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O chembl_34 6.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +XJGFVZBTNKODFQ-ZCFIWIBFSA-N C[C@@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O chembl_34 6.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +RABXYJBFTPBKKL-UHFFFAOYSA-N CC(=O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O chembl_34 6.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +CKCXAMWUYPZVFL-LURJTMIESA-N C[C@H](O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O chembl_34 6.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +CKCXAMWUYPZVFL-ZCFIWIBFSA-N C[C@@H](O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O chembl_34 6.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +CAWUHEHDXFHYHM-RNMMLGTLSA-N CCNC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +FMFVUGMFOXLHHT-YWUHHRILSA-M C[C@H](/C=C/c1cccc[n+]1C)[C@H]1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[I-] chembl_34 6.0 fungi +FVRAVRAHUYIUAC-AWGOVORVSA-M C[C@H](/C=C/c1cc[n+](C)cc1)[C@H]1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[I-] chembl_34 6.0 fungi +OMCXUIYUJXNAFB-SKCNUYALSA-N CCCCN(C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] fungi +OZOLATJLKZOQSB-HIPWNNBLSA-N CC(C)C(C)NC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +WQHXMCZCMKJPHZ-QSNVUPPFSA-N CCCNCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 7.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +HDDYZONTIIPFMU-QSNVUPPFSA-N CC(C)CNC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 7.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +BVEYRSLPYWLSQB-SKCNUYALSA-N CCCCCNC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 7.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +LFYJMQWSJZOSFL-QSNVUPPFSA-N CCCCNC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 7.0 ['Cholestane steroids', 'Stigmastane steroids'] ['Steroids'] ['Terpenoids'] fungi +HUTCFMWEQALNCR-LAHLYFBGSA-N CCCNC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 7.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +PMDYAIGGZBRBFX-AATRIKPKSA-N O=[N+]([O-])/C=C/c1ccccc1O chembl_34, spark 4.0 4.0 5.0 fungi +CTJKRKMPTRJAIT-AATRIKPKSA-N O=[N+]([O-])/C=C/c1ccc(O)cc1 chembl_34, spark 4.0 4.5 7.0 fungi +FVKSRNVYJXQCLK-VOTSOKGWSA-N COc1ccccc1/C=C/[N+](=O)[O-] chembl_34, spark 4.0 4.0 5.0 fungi +JKQUXSHVQGBODD-VOTSOKGWSA-N COc1ccc(/C=C/[N+](=O)[O-])cc1 chembl_34, spark 5.0 5.0 fungi +QGCVJPGJBCRIEV-SNAWJCMRSA-N COc1ccc(/C=C/[N+](=O)[O-])cc1O chembl_34, spark 4.0 4.5 4.5 fungi +XVXCSPJSXIUNQJ-SNAWJCMRSA-N COc1cc(/C=C/[N+](=O)[O-])ccc1O chembl_34, spark 4.5 5.0 fungi +SYJMYDMKPSZMSB-AATRIKPKSA-N COc1ccc(/C=C/[N+](=O)[O-])cc1OC chembl_34, spark 4.5 5.0 fungi +LIROLLNTVLAPGP-ONEGZZNKSA-N COc1cc(/C=C/[N+](=O)[O-])cc(OC)c1 chembl_34, spark 4.0 5.0 5.0 fungi +PEPYBEJQAIGLRE-SNAWJCMRSA-N COc1cc(/C=C/[N+](=O)[O-])cc(OC)c1OC chembl_34, spark 4.5 4.5 fungi +KFLWBZPSJQPRDD-ONEGZZNKSA-N O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2 chembl_34, spark 4.0 4.0 5.0 fungi +IPASVEYYTNTJTM-AATRIKPKSA-N O=[N+]([O-])/C=C/c1c[nH]c2ccccc12 chembl_34, spark 4.0 4.25 4.5 fungi +IVLRLGAGRSQAIN-ONEGZZNKSA-N COc1cc(/C=C/[N+](=O)[O-])cc(OC)c1O chembl_34, spark 4.0 4.5 4.0 gram-negative +XMXLXUDKGGRTAW-NSCUHMNNSA-N COc1cc(/C=C/[N+](=O)[O-])cc2c1OCO2 chembl_34, spark 4.0 4.0 fungi +YDGNRJKNDGBMCL-MDZDMXLPSA-N COc1cc(/C=C/[N+](=O)[O-])ccc1OCc1ccccc1 chembl_34, spark 5.0 5.0 4.0 gram-positive +ALBIURMSGWNSKW-GRSHGNNSSA-N C(=C1\OCc2ccccc21)\c1ncnc2c1ncn2Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ALBIURMSGWNSKW-VXLYETTFSA-N C(=C1/OCc2ccccc21)\c1ncnc2c1ncn2Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WGKNDRYEJRZDAC-JRKRTEEQSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccc(O)cc3)NC1=O)[C@@H](OCc1ccccc1)[C@@H]2O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CYMXDVUOZGHVJG-AYOKYYABSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LUJMVVMIDWOXBJ-DIOULYMOSA-N CNC1([C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3OC)C2)CC1 chembl_34 8.5 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZULBINOBBBKAFW-ISTRZQFTSA-N CNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3OC)C2)CC1 chembl_34 8.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MRHZAAQSVPOEGJ-ISTRZQFTSA-N COc1c(N2CC[C@@H](C3(N)CCC3)C2)ccc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 8.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZPZZZGXRQMRICJ-RIEGTJTDSA-N COc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 9.0 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JPWSYLDCKLDHIC-DIOULYMOSA-N COc1c(N2CC[C@@H](C3(N)CCC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 9.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RMMCEJCDOBMHHJ-XNTDXEJSSA-N COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2OC)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MREYFPUDDOLATC-MDWZMJQESA-N COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FXFHMZJIVOOXRL-NTCAYCPXSA-N COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2Cl)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YLWRYGKSYAVFJZ-SDNWHVSQSA-N COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JRBYRHMBSVNUCT-XNTDXEJSSA-N COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QXGCHIBSXMBIPX-XNTDXEJSSA-N COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KEINEPLOMWOUNE-XNTDXEJSSA-N COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DCQMPIDMQCHZDW-LFIBNONCSA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(OC)cc2OC)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GVGRPXQGURKTAA-DTQAZKPQSA-N COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BFDCATBLQJPQFY-DTQAZKPQSA-N COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LDCDDUBGXSRZMK-UHFFFAOYSA-N O=C1CSc2ccccc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +RFTVMINYXHUSQZ-UHFFFAOYSA-N O=C1CSc2cc(Cl)ccc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +KYLHGIYPNKOVTB-UHFFFAOYSA-N O=C1CSc2cc(Br)ccc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +GZKLUMRJLRBGLF-UHFFFAOYSA-N COc1ccc2c(c1)SCC(=O)N2CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +MFRZTTZTCXWEOK-UHFFFAOYSA-N Cc1ccc2c(c1)SCC(=O)N2CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +IEGINVTWZPNDBH-UHFFFAOYSA-N O=C1CSc2cc(Cl)ccc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VOYFDOBMUIZOCM-UHFFFAOYSA-N COc1ccc2c(c1)SCC(=O)N2CC(O)(Cn1cncn1)c1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CUGNEADJFVHDHR-UHFFFAOYSA-N COc1ccc2c(c1)SCC(=O)N2CC(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MNDCFLGFUSRROG-UHFFFAOYSA-N O=C1COc2ccccc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +PFYONOPASOBIBC-UHFFFAOYSA-N O=C1COc2ccc(Cl)cc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +JDGNJROUCZBRBG-UHFFFAOYSA-N O=C1COc2ccc(Br)cc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +VBLQABKHRASLQR-UHFFFAOYSA-N O=C1COc2ccc([N+](=O)[O-])cc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 fungi +XNSMFWZCVWOTDR-UHFFFAOYSA-N O=C1COc2ccc(Cl)cc2N1CC(O)(Cn1cncn1)c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QQRFWFIBZRWTDD-UHFFFAOYSA-N O=C1COc2ccc(Cl)cc2N1CC(O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +WTQRZQSSLZDCDZ-UHFFFAOYSA-N CC(=O)c1ccc2c(c1)N(CC(O)(Cn1cncn1)c1ccc(Br)cc1)C(=O)CO2 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZNPDXPVDMWYVRA-LGUFXXKBSA-N COc1ccc(C2C/C(=N\N3C(=O)CNC3=S)C(C)C(c3ccc(OC)cc3)N2)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +DODBARXJZOZRNB-YZSQISJMSA-N CC1/C(=N/N2C(=O)CNC2=S)CC(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1 chembl_34 4.5 4.0 4.5 [] [] ['Alkaloids'] fungi +PEGXZXLPQOMYHN-YZSQISJMSA-N CC1/C(=N/N2C(=O)CNC2=S)CC(c2ccc(F)cc2)NC1c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YTZHJGKIZPAONK-JJIBRWJFSA-N CC1/C(=N/N2C(=O)CNC2=S)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WSTIDDCSHZCWDJ-UHFFFAOYSA-N Cc1ccc(C2CC(=NN3C(=O)CNC3=S)CC(c3ccc(C)cc3)N2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +RBMZHBHEUZFXOV-UHFFFAOYSA-N COc1ccc(C2CC(=NN3C(=O)CNC3=S)CC(c3ccc(OC)cc3)N2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +LXTJGEZBFLIMEE-UHFFFAOYSA-N O=C1CNC(=S)N1N=C1CC(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)C1 chembl_34 4.5 5.0 4.5 [] [] ['Alkaloids'] gram-negative +XIAZPNXQBYPVHP-UHFFFAOYSA-N O=C1CNC(=S)N1N=C1CC(c2ccc(F)cc2)NC(c2ccc(F)cc2)C1 chembl_34 4.5 5.0 4.0 [] [] ['Alkaloids'] gram-negative +OZUGGXVWYPIQJZ-UHFFFAOYSA-N O=C1CNC(=S)N1N=C1CC(c2ccccc2)NC(c2ccccc2)C1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +KVZPHMYTTUPMOS-NHFJDJAPSA-N Cc1ccc(C2C/C(=N\N3C(=O)CNC3=S)C(C)(C)C(c3ccc(C)cc3)N2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +VBGRMBZJHHCKFW-NHFJDJAPSA-N COc1ccc(C2C/C(=N\N3C(=O)CNC3=S)C(C)(C)C(c3ccc(OC)cc3)N2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +XYBUMIJYANFGEV-OVVQPSECSA-N CC1(C)/C(=N/N2C(=O)CNC2=S)CC(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RYGVENVBVWLPEN-OVVQPSECSA-N CC1(C)/C(=N/N2C(=O)CNC2=S)CC(c2ccc(F)cc2)NC1c1ccc(F)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VTJOCFGOABKEDA-XIEYBQDHSA-N CC1(C)/C(=N/N2C(=O)CNC2=S)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +STIVZCIXOVBRAW-LGUFXXKBSA-N Cc1ccc(C2C/C(=N\N3C(=O)CNC3=S)C(C)C(c3ccc(C)cc3)N2)cc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +QGRLCWQDODCYBU-LVZFUZTISA-N Cc1ccc(N/N=C2\CCCc3ccccc3C2=O)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RLHGLZMPPOWZJZ-LVZFUZTISA-N Cc1cccc(N/N=C2\CCCc3ccccc3C2=O)c1 chembl_34 6.5 6.0 6.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +RVTVDMZSQIYTQT-DYTRJAOYSA-N CC(=O)c1ccc(N/N=C2\CCCc3ccccc3C2=O)cc1 chembl_34 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MMNBWIOQFVFKGE-RCCKNPSSSA-N C/C(=C\COC=O)CCCC(C)CCCC(C)CCCC(C)C chembl_34 3.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +BOTWFXYSPFMFNR-HMMYKYKNSA-N C/C(=C\CO)CCCC(C)CCCC(C)CCCC(C)C chembl_34 5.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +RAFZYSUICBQABU-HMMYKYKNSA-N C/C(=C\C=O)CCCC(C)CCCC(C)CCCC(C)C chembl_34 4.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +PCWLLZGPLJKUCP-YJKAXRSRSA-N C/C(=C\C=N\O)CCCC(C)CCCC(C)CCCC(C)C chembl_34 5.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +MTKDULIBAGRYKE-VAHBTUPDSA-N CCOC(=O)CO/N=C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C chembl_34 3.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ZZBLJGVWOVTIGB-XWOCFJQSSA-N CCOC(=O)/C=C/CO/N=C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C chembl_34 5.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +AMHBFSDGYGNNRK-UHSJPMMUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YMBJYTAQSQEADC-UHSJPMMUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC1=O chembl_34, spark 6.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PSRQPKCVTIFROZ-UHSJPMMUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC1=O chembl_34, spark 6.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JEYTZDFQGHCYTR-UHSJPMMUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC1=O chembl_34, spark 6.0 4.25 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JEYTZDFQGHCYTR-DXZWFKRJSA-N CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JEYTZDFQGHCYTR-AIEKCBAWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JEYTZDFQGHCYTR-WSCXZWOYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MYMDRZQQRQYMTJ-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PKZVLWSMEQTQDY-UHFFFAOYSA-N c1ccc(-c2nnc(-c3cn(C4CCNCC4)nn3)nc2-c2ccccc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZTKBYBGEPISELS-UHFFFAOYSA-N CN1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WMGZGKMKCDRRDS-UHFFFAOYSA-N CCN1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QLCKFRFNBORPPT-UHFFFAOYSA-N CC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +MARMXCQGYBWSGI-UHFFFAOYSA-N CCC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +MXRXZCVWTGIHBJ-UHFFFAOYSA-N CCCC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SYBJODHWLDQERO-UHFFFAOYSA-N O=C(c1ccccc1)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LXGXOZLQPWEOSK-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MUASWRSEGWMCGB-UHFFFAOYSA-N CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SALKLVWRZNQYAC-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4nnc(-c5ccccc5)c(-c5ccccc5)n4)nn3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OZWXVVDSGLLKRZ-UHFFFAOYSA-N CCCN1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +JWXHUHQQMXMJRO-YBFXNURJSA-N O=C(NCCC/N=C/c1cc(Br)ccc1O)c1ccccc1O chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IUJSUOSUBXTLFB-DJKKODMXSA-N O=C(NCC/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1O chembl_34, spark 6.0 6.0 [] [] [] gram-positive +MWQZTGIVVTVUBS-YBFXNURJSA-N O=C(NCCC/N=C/c1cc(F)ccc1O)c1ccccc1O chembl_34, spark 5.5 6.0 [] [] ['Alkaloids'] gram-negative +WGHRKCSRSZVOAE-DJKKODMXSA-N O=C(NCC/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1O chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +CYGLCZSRHBXMML-UDWIEESQSA-N O=C(NCCCC/N=C/c1cc(I)ccc1O)c1ccccc1O chembl_34, spark 6.0 5.75 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GXTYWCQCGLCDRP-YBFXNURJSA-N O=C(NCCC/N=C/c1cc(I)ccc1O)c1ccccc1O chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +JIUIACSGSABLKO-HYARGMPZSA-N O=C(NCCC/N=C/c1c(O)ccc2ccccc12)c1ccccc1O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LDBKUINTGXLERU-UDWIEESQSA-N O=C(NCCCC/N=C/c1cc(Cl)ccc1O)c1ccccc1O chembl_34, spark 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LHQJVCBXYBTVHH-VCHYOVAHSA-N O=C(NCC/N=C/c1cc(I)ccc1O)c1ccccc1O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QJMKZBGMOWECPE-YBFXNURJSA-N O=C(NCCC/N=C/c1cc(Cl)ccc1O)c1ccccc1O chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +JVDABAHSXBIJRO-HKIJSYCISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(N)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CIKRFNMQLCPZNV-BHDHBOEZSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OCC(=O)Nc4ccc(CC(P(=O)(O)O)P(=O)(O)O)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(N)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IKLZDYQSYFHOMZ-XGRYVYLHSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OSONAIRXICINQR-JYEHXEEZSA-N CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)CC(P(=O)(O)O)P(=O)(O)O chembl_34 4.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GSZUVNCSIREOMU-CCTXJMKHSA-N CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCOC(=O)CCC(P(=O)(O)O)P(=O)(O)O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DTGAHQFPFZMDNR-OOYBHIHMSA-N CC(C)C[C@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCOC(=O)CCCC(P(=O)(O)O)P(=O)(O)O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +INZINYMTTUAXRG-QMHVQQBTSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OCC(=O)Nc4ccc(CC(P(=O)(O)O)P(=O)(O)O)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3cc(Cl)c(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AWYIBQKIKNJPFA-AEJSXWLSSA-N O=C(N[C@H]1CCCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +XDXPJHUZQGCAQK-IZYDZDTASA-N COC(=O)CC/C=C(\C)[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C(C)=C/[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC[C@H](OC)C/C=C\C=C\C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O1 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GDPLIVLODLMNGF-LNAMVLHQSA-N COc1ccc(COC[C@@H](C)[C@@H]2C[C@H](O)CCC[C@H](OC)C/C=C\C=C\C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O2)cc1 chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +LPDYEVXBRKGTHC-GXMNAHFASA-N COc1ccc(COC[C@@H](C)[C@@H](O)C[C@H]2CCC[C@H](OC)C/C=C\C=C\C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O2)cc1 chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BJVGAAVHWWVALU-NRFFOLLRSA-N CO[C@@H]1C/C=C\C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O)CC(=O)O[C@H]([C@H](C)[C@H](O)/C=C(C)/C=C/CO)C[C@H](O)CCC1 chembl_34 5.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] gram-positive +CDRPUGZCRXZLFL-OWOJBTEDSA-N Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1 chembl_34, spark 4.0 4.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FQWLMRXWKZGLFI-BQYFGGCBSA-N Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1 chembl_34 5.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BRKQVFGKIFSZIN-QWMXJGQVSA-N Oc1ccc([C@H]2c3cc(O)cc(O)c3[C@H]3c4c(cccc4[C@@H]2O)O[C@@H]3c2ccc(O)cc2)cc1 chembl_34 4.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LJHNYAXAPRDORG-WGPYEGLQSA-N Oc1ccc(C2[C@H]3c4cc(O)cc(O)c4[C@@H](c4ccc(O)cc4)[C@@H]2c2cc(O)cc(O)c23)cc1 chembl_34 4.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MBGBQHRAJPLAPN-DMGQSWNOSA-N Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@H]3c4c(cc(O)c5c4[C@H]2[C@@H](c2ccc(O)cc2)[C@@H]5c2cc(O)cc(O)c2)O[C@@H]3c2ccc(O)cc2)cc1 chembl_34 4.5 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PSYAROPOONLDRN-BQLJKXIBSA-N Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@H]3c4c(ccc(O)c4O[C@@H]3c3ccc(O)cc3)[C@H]2c2cc(/C=C/c3cc(O)cc4c3[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)ccc2O)cc1 chembl_34 4.0 ['Oligomeric stibenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JXAIYQIJHNJUEB-UHFFFAOYSA-N Cc1ccc(CNCC2CCCC(CNCc3ccc(C)cc3)C2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QIBCTOUCKFDROF-UHFFFAOYSA-N Cc1cccc(CNCC2CCCC(CNCc3cccc(C)c3)C2)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GHFQSUOSTZSAPN-UHFFFAOYSA-N Cc1cc(C)cc(CNCC2CCCC(CNCc3cc(C)cc(C)c3)C2)c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +MHRAAQKDPIHMMG-UHFFFAOYSA-N Cc1ccc(CNCC2CCCC(CNCc3ccc(C)c(C)c3)C2)cc1C chembl_34 7.0 [] [] [] gram-negative +JBPXSHWFNXHUTI-UHFFFAOYSA-N CCc1ccc(CNCC2CCCC(CNCc3ccc(CC)cc3)C2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZCZOWWVMWRDFQJ-UHFFFAOYSA-N CCCc1ccc(CNCC2CCCC(CNCc3ccc(CCC)cc3)C2)cc1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +ZTGFDUNVXFZGCA-UHFFFAOYSA-N CC(C)c1ccc(CNCC2CCCC(CNCc3ccc(C(C)C)cc3)C2)cc1 chembl_34 7.0 7.0 [] [] ['Terpenoids'] gram-positive +HUJQOWNAHABIMR-UHFFFAOYSA-N CCCCc1ccc(CNCC2CCCC(CNCc3ccc(CCCC)cc3)C2)cc1 chembl_34 8.0 8.5 [] [] [] gram-negative +LKQGHSUWOGXTSB-UHFFFAOYSA-N CC(C)(C)c1ccc(CNCC2CCCC(CNCc3ccc(C(C)(C)C)cc3)C2)cc1 chembl_34 8.0 8.5 [] [] ['Alkaloids'] gram-negative +UXFLAJIDFDOLOY-UHFFFAOYSA-N Clc1ccc(CNCC2CCCC(CNCc3ccc(Cl)cc3)C2)cc1 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +BILZYBOSKVBNPS-UHFFFAOYSA-N Clc1cccc(CNCC2CCCC(CNCc3cccc(Cl)c3)C2)c1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UULWMSWIFNCUOY-UHFFFAOYSA-N Brc1ccc(CNCC2CCCC(CNCc3ccc(Br)cc3)C2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KBXNIFDFDMLTMB-UHFFFAOYSA-N Brc1cccc(CNCC2CCCC(CNCc3cccc(Br)c3)C2)c1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +MFNJBRMRTOXEHJ-UHFFFAOYSA-N O=[N+]([O-])c1cccc(CNCC2CCCC(CNCc3cccc([N+](=O)[O-])c3)C2)c1 chembl_34 8.0 gram-positive +RURWKISHIOLFSG-UHFFFAOYSA-N NCCCCCNc1nc(NCCc2ccc(O)cc2)nc(Nc2ccc(F)cc2)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NJKACHMBWJJYDA-UHFFFAOYSA-N NCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cccc(F)c2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +LITAUKSSPWVCRT-UHFFFAOYSA-N NCCCCCNc1nc(NCCc2ccc(O)cc2)nc(-c2cccc(F)c2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VWXWMIDSJDZKHU-UHFFFAOYSA-N NCCN(CCN)c1nc(NCCc2ccc(O)cc2)nc(-c2cccc(F)c2)n1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +UNQGFGFHYLFQAB-UHFFFAOYSA-N NCCN(CCN)c1nc(NCCc2ccc(O)cc2)nc(-c2ccc(F)cc2)n1 chembl_34 5.0 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +BFJFLUXPJLWGIY-UHFFFAOYSA-N NCCCCCNc1nc(Nc2ccc(F)cc2)nc(-c2cccc(F)c2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +SCRMMWRTEUKEAA-UHFFFAOYSA-N NCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2ccc(F)cc2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +XOSLLNSIXDSYSF-UHFFFAOYSA-N NCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2ccccc2F)n1 chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +UHKPXXXXJLGWRZ-UHFFFAOYSA-N NCCCCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(F)c2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +KZEDLOUQYYYFSL-UHFFFAOYSA-N NCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cccnc2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YYVOCQDZFUWMNW-UHFFFAOYSA-N NCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cncc(F)c2)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QODKFFUXDXPCLR-UHFFFAOYSA-N NCCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cccc(F)c2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +YRHMPWROAJSCLA-UHFFFAOYSA-N NCCCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cccc(F)c2)n1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +NLMPKKMBKUUITD-UHFFFAOYSA-N NCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cc(F)cc(F)c2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +ARCFAKOKWCBFEU-UHFFFAOYSA-N CC(C)(CN)CNc1nc(Nc2cccc(F)c2)nc(-c2cccc(F)c2)n1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +LMWBUYLEMQVUGW-UHFFFAOYSA-N Fc1cccc(Nc2nc(NC3CCCNC3)nc(-c3cccc(F)c3)n2)c1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SQNZTRQGMIMBBZ-UHFFFAOYSA-N CC1(C)CC(Nc2nc(Nc3cccc(F)c3)nc(-c3cccc(F)c3)n2)CC(C)(C)N1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +TUJZJLZDFNKJLH-UHFFFAOYSA-N NCC1CCC(CNc2nc(Nc3cccc(F)c3)nc(-c3cccc(F)c3)n2)CC1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +ITDYLXXVRXJYOK-UHFFFAOYSA-N NCC1(CNc2nc(Nc3cccc(F)c3)nc(-c3cccc(F)c3)n2)CCCC1 chembl_34 4.0 5.5 [] [] ['Alkaloids'] fungi +GELIKDSZQOJKBW-UHFFFAOYSA-N NCc1ccc(CNc2nc(Nc3cccc(F)c3)nc(-c3cccc(F)c3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +BKLDIEBDLYULCF-UHFFFAOYSA-N NCCCCCNc1nc(Nc2cccc(F)c2)nc(-c2cccc(O)c2)n1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IBUUPMSFQAYNFN-UHFFFAOYSA-N NCCCCCNc1nc(-c2cccc(F)c2)nc(-c2cccc(F)c2)n1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +RODSQBSSCSVAIB-UHFFFAOYSA-N NCCCCCNc1nc(Nc2ccc(F)cc2)nc(-c2cccnc2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SLOLUFRSDBPPPI-UHFFFAOYSA-N NCCCCCNc1nc(NCCc2ccc(O)cc2)nc(-c2ccc(F)cc2)n1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HXESISYBSAQCNC-BRSOXAAPSA-N CCCCCCCC/C=N/NC(=O)c1cnc2ccc(F)cc2c1N[C@@H](CSc1ccccc1)CC(=O)N(C)C chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +VOXWONKBOAYIHH-NDSXLRLRSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2cccc(OC(F)(F)C(F)F)c2)cnc2ccc(F)cc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YEMGODCTNVVVSR-OYLSIEFHSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2ccc(F)cc2)cnc2ccc(F)cc12 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +WFXDAWRAIKOQSI-VOCYLCSMSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2ccccc2F)cnc2ccc(F)cc12 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +FZXXVXQQSKQOLY-VRBYQNDVSA-N CCCCCCCC/C=N/NC(=O)c1cnc2c(C(F)(F)F)cccc2c1N[C@@H](CSc1ccccc1)CC(=O)N(C)C chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +LBOSGQKTJIBVMD-YMLXPGOVSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2cccc(OC(F)(F)C(F)F)c2)cnc2c(C(F)(F)F)cccc12 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +KVGHEFFCUVHEQR-IMHNWALASA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2cccnc2)cnc2c(C(F)(F)F)cccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YUFBRZZOIODFDR-TXOONPILSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2ccccc2F)cnc2c(C(F)(F)F)cccc12 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +QQURZIIFADAWTF-JGUJCBPHSA-N COc1ccc(/C=N/NC(=O)c2cnc3ccc(F)cc3c2N[C@@H](CSc2ccccc2)CC(=O)N(C)C)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VLAGVJZABQWLSW-PXKNGSOSSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2cc(F)ccc2O)cnc2ccc(F)cc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SGCFJGYRSYQKDM-VOCYLCSMSA-N COc1ccc(/C=N/NC(=O)c2cnc3ccc(F)cc3c2N[C@@H](CSc2ccccc2)CC(=O)N(C)C)cc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZEVQXAIDBLBDPG-KBSCCBJKSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2cccnc2)cnc2ccc(F)cc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RPOUWIVDGCEWCB-LQMNFFGNSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2ccc(OC(F)(F)F)cc2)cnc2ccc(F)cc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DDDMICVZQKZJAI-VURWSNAVSA-N COc1ccc(/C=N/NC(=O)c2cnc3ccc(F)cc3c2N[C@@H](CSc2ccccc2)CC(=O)N(C)C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IFUDJZCLEZRHPM-NBODJNLYSA-N CSCC/C=N/NC(=O)c1cnc2c(C(F)(F)F)cccc2c1N[C@@H](CSc1ccccc1)CC(=O)N(C)C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AWXBMLNNEKDNIQ-BZXMRDGZSA-N COc1ccc(/C=N/NC(=O)c2cnc3c(C(F)(F)F)cccc3c2N[C@@H](CSc2ccccc2)CC(=O)N(C)C)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KEOQDDRLCNDAMD-CUULYPTLSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2cc(F)ccc2O)cnc2c(C(F)(F)F)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JSURXYXAPILJCK-TXOONPILSA-N COc1ccc(/C=N/NC(=O)c2cnc3c(C(F)(F)F)cccc3c2N[C@@H](CSc2ccccc2)CC(=O)N(C)C)cc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IELHPLJTSFSKIA-HPTHUDDHSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2ccc(Br)s2)cnc2c(C(F)(F)F)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CKSOSPVIFSIJES-GZYCIALSSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2ccc(OC(F)(F)F)cc2)cnc2c(C(F)(F)F)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VXTYZZLLWQOPHG-LQMNFFGNSA-N CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2ccc(F)cc2)cnc2c(C(F)(F)F)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FWKMZPGKUSOYOX-VBIQYIBKSA-N Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6CC[C@H](O)CCCN6[C@H]34)C5)nccc12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LDTWLIQWOQZVHX-OAKKBAFNSA-N CC[C@@]1(O)CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(O)cccc56)[C@@H]1CC4)[C@H]23 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QENBTJDOUBYCIJ-PVDQZCRWSA-N N/N=C1/CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(O)cccc56)[C@@H]1CC4)[C@H]23 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XKUVHUCZHJQMJW-VHSSNGTLSA-N O[C@]12C=C(C3NCCc4c3[nH]c3ccccc43)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XJPQQKQCGFEXKO-LLXORJRPSA-N C1=C(c2nccc3c2[nH]c2ccccc23)[C@@H]2CCN3CCCC/C=C\C/C=C/1[C@@H]1N4CCCC/C=C\[C@H]4C[C@@]12C3 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BHRFYFSYVSXAIC-LMPWOBKPSA-N Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CCCCCCCCN5CC[C@@H]3[C@]3(C[C@@H]6CCCCCCN6[C@H]34)C5)nccc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NDTBNCBZGFIGSO-BZVYYCGGSA-N O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3CCCCCCN3[C@H]12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RLKPOAPLTKGPPH-WVKCEPFPSA-N O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCCCCCC1)C[C@@]31C[C@@H]3CCCCCCN3[C@H]12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LBARWLHFNPNTFV-CVIUFDFNSA-N CC(C)(C)Cn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OLLLGVXEVAGELM-CMYHPCPNSA-N CC(C)CCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SNNODSZWAZYCAO-QPGYELFXSA-N CC(C)Cn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IBJNOMORYJAHAC-OXLPRPDYSA-N CCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LXFFLYDBDKTURS-LMGVHCGDSA-N CCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)c21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RQLJFNBIQWTYFS-KOVQKWSZSA-N O=[N+]([O-])c1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)nccc3c2c1 chembl_34 6.0 acid-fast +REMNCORQHDWPMC-LWIKIFOSSA-N NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O1 chembl_34, spark 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +YXVSINDQRGBECW-FZEMPJHRSA-N CCCCCCNC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CC[C@H](N)[C@@H](CN)O2)[C@@H](N)C[C@H]1N chembl_34, spark 4.0 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +VXGBNWZZQKVVAL-JELZRBBFSA-N CCCCCCNC(=O)O[C@@H]1[C@@H](OC(=O)NCCCCCC)[C@H](N)C[C@H](N)[C@H]1O[C@@H]1CC[C@H](N)[C@@H](CN)O1 chembl_34, spark 4.5 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +BFUYZTUWLOUHHC-UUPMVIKRSA-N CCCCCCNC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](N)C[C@H]1N chembl_34, spark 4.0 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +PHCSPMCDGLLJOX-GWZIGCPESA-N CCCCCCNC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1N chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +XTIVZWOTKLUKLO-AAZVPQHDSA-N C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CC[C@H](N)[C@@H](CN)O3)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +WORJXRZEPRDXBE-RIUSHNKTSA-N CCCCCCNC(=O)O[C@@H]1[C@@H](OC(=O)NCCCCCC)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JGIFYQVVBNJQTR-TVQLLCECSA-N NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2N)O1 chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MUDBVOAWRNLHTO-HWOXGTMXSA-N C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@@H]2CC[C@H](N)[C@@H](CN)O2)[C@@H](O)[C@@H](O)[C@@H]1N chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NLSDFZCNDRSJLK-VKNPQECMSA-N C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H](O)[C@@H](O)[C@@H]1N chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +GRMKXQNVEHHBKL-MTJBBZHSSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)CC[C@@H]1N chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +RNHMDHDTGLCDAE-AXAXMDSASA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(OC)cc2OC)cc1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GCFIOQZWWAVLQP-YJVUIDSOSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(OC)cc2)cc1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VPTAWQMRFLQBSO-FEHGJKQVSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2cccc(Cl)c2)cc1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UTGHAWLTOVIAAI-AJZXEFJDSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(F)cc2)cc1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HIVOHJDXYGPIQQ-AJZXEFJDSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(Cl)cc2)cc1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RGVBBBIEWNUVHY-AJZXEFJDSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(Br)cc2)cc1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DNCWUGYQYGIZMT-LJXBUBNYSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(OC)cc2OC)c(OC)c1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UMYPYAHIYUMFJF-AXAXMDSASA-N COc1ccc(/C(Cl)=C/C=C/C(=O)c2ccc(OC)cc2OC)cc1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PTMYICARZVNGIR-RLAYKJGGSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2cccc(Cl)c2)c(OC)c1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SSJQUUSGAGKIAS-PJXRBBBZSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(F)cc2)c(OC)c1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OYZBPAGJWSINBM-PJXRBBBZSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(Cl)cc2)c(OC)c1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NUGGDHRUUIFFBM-PJXRBBBZSA-N COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(Br)cc2)c(OC)c1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CDDCSZCENLQMIW-AUEPDCJTSA-N C/C(=N\Nc1nc2ccccc2[nH]c1=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GLFWSOAJXZJTFI-UHFFFAOYSA-N CC(C)=NNc1nc2ccccc2[nH]c1=O chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QQZUBTGYEYRLSN-UHFFFAOYSA-N CCC(CC)=NNc1nc2ccccc2[nH]c1=O chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LTQZPBHJAPAAMT-AUEPDCJTSA-N C/C(=N\Nc1nc2ccccc2[nH]c1=O)c1cc2cc(Br)ccc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GANBPYKELQFUNP-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/Nc1nc2ccccc2[nH]c1=O chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RWGMQGUBIWNAPM-WOJGMQOQSA-N CC1CCCC/C1=N\Nc1nc2ccccc2[nH]c1=O chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OOPSIUWNLCCPCJ-SSDVNMTOSA-N C/C(=N\Nc1nc2ccccc2[nH]c1=O)c1cc2ccccc2oc1=O chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BEWBCGLUXYIUDF-VCHYOVAHSA-N O=c1[nH]c2ccccc2nc1N/N=C1\CCCCC1Br chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IZDPBWJSUQEWAL-NVNXTCNLSA-N CC/C(C)=N\Nc1nc2ccccc2[nH]c1=O chembl_34 5.0 4.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CQXSMERQTKCDQJ-FSJBWODESA-N C/C(=N\Nc1nc2ccccc2[nH]c1=O)c1cc2cc(C)ccc2oc1=O chembl_34 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PWDLDEKMXOBUPT-UHFFFAOYSA-N O=c1[nH]c2ccccc2nc1NN=C1c2ccccc2Cc2ccccc21 chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OLKUCGPQWNWDBW-UHFFFAOYSA-N NNc1nc2ccccc2[nH]c1=O chembl_34 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NRLSTNJDMGFWLR-UHFFFAOYSA-N O=C1Nc2ccc(Br)cc2/C1=N/Nc1nc2ccccc2[nH]c1=O chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JAJZYJUCUJPZFM-KGENOOAVSA-N CC12CCC(C/C1=N\Nc1nc3ccccc3[nH]c1=O)C2(C)C chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +XAQYDJIPIYOSPQ-VCHYOVAHSA-N O=c1[nH]c2ccccc2nc1N/N=C1\CCCCC1Cl chembl_34 5.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BMGLBSQNRROPTH-UHFFFAOYSA-N O=c1[nH]c2ccccc2nc1NN=C1CCCC1 chembl_34 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NFIYOKJACXFRFS-UHFFFAOYSA-N O=c1[nH]c2ccccc2nc1NN=C1CCCCC1 chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CSGLGSCKOFYBAN-UHFFFAOYSA-N Cc1ccc2c(c1)/C(=N/Nc1nc3ccccc3[nH]c1=O)C(=O)N2 chembl_34 4.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KFKPKIOUZRTKCT-UHFFFAOYSA-N O=C1Nc2ccccc2/C1=N/Nc1nc2ccccc2[nH]c1=O chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CJYPAACHDZZHAQ-UHFFFAOYSA-N C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZVNFFJMAVRCTRS-UHFFFAOYSA-N CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SNNNNMXCZKIJFT-UHFFFAOYSA-N Cn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FAFMGCUBSVOGPE-UHFFFAOYSA-N CCCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LGYMQAPQIZMMAT-UHFFFAOYSA-N C=CCn1c2ccc(C)cc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NVNXDPYKUSCNIK-UHFFFAOYSA-N C=CCCCCCCCCc1nnc(Nc2ccccc2)o1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +JAPQNTUVNZNHQZ-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCc1nnc(Nc2ccccc2)o1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +KSZSQGOTIGVGKC-QQWLQNCRSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCc1nnc(Nc2ccccc2)o1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +YAKKXBOEZRKELL-SJEJWHSFSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCc1nnc(Nc2ccccc2)o1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +CMLUQWKVHHCXOP-UHFFFAOYSA-N C=CCCCCCCCCc1nnc(Nc2ccccc2)s1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XETVYQIOPMDFPF-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCc1nnc(Nc2ccccc2)s1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +JQOPGBMNLIQVHR-DHDCSXOGSA-N CCCCCCC(O)C/C=C\CCCCCCCc1nnc(Nc2ccccc2)s1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +TYNMPXAJDGQJST-VURMDHGXSA-N CCCCC/C=C\CCC(O)CCCCCCCc1nnc(Nc2ccccc2)s1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +YPHSAGBZWPEAFJ-ICWHDDOHSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(/C=C/c4ccc(-c5ccccc5)cc4)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BCJLMQCJLSFCFI-WVSIPAGESA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(/C=C/c4ccccc4)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JBCMMCOSGHCSDU-XQFRTZIMSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(/C=C/c4ccc(OC)cc4)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YTFDFFGHHBJAFN-FWQPKERYSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(/C=C/c4ccc(C(F)(F)F)cc4)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XLVQBLSZPSGRJE-JOPLFKSOSA-N CCCCCC/C=C/c1cc2ccc1Oc1cc3cc(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)Oc1ccc(cc1Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c3cc(O)cc(O)c3-c3cc1ccc3O)[C@@H]2O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HHKQFHXSLOUHBT-JSSBBHAXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(/C=C/CCCc4ccccc4)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VVTQDUCIWNCHQP-SMTARDKTSA-N C/C=C/c1cc2ccc1Oc1cc3cc(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)Oc1ccc(cc1/C=C/C)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c3cc(O)cc(O)c3-c3cc1ccc3O)[C@@H]2O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DGOHYPQMNFGYLY-OXYAXONZSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(-c4ccccc4)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SZPZTQOGZMOASK-ZMKCNVBSSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(-c4ccc(OC)cc4)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FUPWHBOVBJHCPC-YJPMBJCDSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(-c4ccccc4OC)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MITHQZQMIJVCLQ-IMPQDOJCSA-N C/C=C/c1cc2ccc1Oc1cc3cc(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)Oc1ccc(cc1/C=C/CCCCCC)[C@@H](O)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@@H](C(=O)O)NC1=O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YXHWEGFWNYUYJH-CJQGFWGJSA-N CCCCCC/C=C/c1cc2ccc1Oc1cc3cc(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)Oc1ccc(cc1/C=C/CCCCCC)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c3cc(O)cc(O)c3-c3cc1ccc3O)[C@@H]2O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZABSPUFUBVHMIF-KFSSAJDWSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(/C=C/CCCc4ccccc4)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2/C=C/CCCc2ccccc2)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CCXHMPZXKYIXPU-MDZDMXLPSA-N CCCCCCC/C=C/C(C)=O chembl_34 4.0 4.0 4.0 ['Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +RWPQRGZSYAYENX-ZHACJKMWSA-N CCCCCCCC/C=C/C(C)=O chembl_34 4.0 4.0 4.0 ['Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +HVDXPWBGDAVMSY-VAWYXSNFSA-N CCCCCCCCC/C=C/C(C)=O chembl_34 4.0 3.0 4.0 ['Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +OUSBBXGWDSZAHN-OUKQBFOZSA-N CCCCCCCCCC/C=C/C(C)=O chembl_34 5.0 4.0 ['Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ANXZEFBFFVWWMJ-BUHFOSPRSA-N CCCCCCCCCCC/C=C/C(C)=O chembl_34 4.5 3.0 ['Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OSXJFKGXCJXRJC-CCEZHUSRSA-N CCCCCCCCCCCC/C=C/C(C)=O chembl_34 4.5 ['Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +QABMZKHISPGULD-FOCLMDBBSA-N CCCCCCCCCCCCC/C=C/C(C)=O chembl_34 4.5 ['Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +FDDBJQVPCJSGAA-NKFKGCMQSA-N Cc1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2O)cc1 chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UDUIDJKQJSDTOA-QJOMJCCJSA-N Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Br)cc2)c(O)c1O chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UUOQYXIWAGHVHY-QJOMJCCJSA-N Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Cl)cc2)c(O)c1O chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JZAZPPNWAIFTBM-XLNRJJMWSA-N O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2O)cc1 chembl_34 4.0 4.0 gram-positive +SIPOGQRDQZRLJC-XLNRJJMWSA-N Oc1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2O)cc1 chembl_34 4.5 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NWDGLLMNPPWKRA-NKFKGCMQSA-N Cc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2O)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BCLGQQKRFXNLSM-QJOMJCCJSA-N Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Br)cc2)c(O)c1O chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XVEWRXBCOADUDI-QJOMJCCJSA-N Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Cl)cc2)c(O)c1O chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZDIQGICLGATADQ-XLNRJJMWSA-N O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2O)cc1 chembl_34 4.5 5.0 gram-negative +BTCYHYYBVBFFKI-XLNRJJMWSA-N Oc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2O)cc1 chembl_34 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SMVFPTHCZKBRRJ-ATJXCDBQSA-N Cc1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)cc2O)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JOZHFKYUBXHMLG-NMWGTECJSA-N Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Br)cc2)c(O)c1 chembl_34 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KWDKFDUOQUVHNH-NMWGTECJSA-N Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Cl)cc2)c(O)c1 chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LWDLZPMSYZWKQO-QOCHGBHMSA-N O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)cc2O)cc1 chembl_34 5.0 5.0 gram-positive +NYZOXLVWEMEGOQ-QOCHGBHMSA-N Oc1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)cc2O)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DKSMXQURZNPNGJ-ATJXCDBQSA-N Cc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)cc2O)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HEYZSQZRXWHMSD-NMWGTECJSA-N Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Br)cc2)c(O)c1 chembl_34 4.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +AFKJKIPHDVLHBC-NMWGTECJSA-N Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Cl)cc2)c(O)c1 chembl_34 4.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UVEZRTWFSGYEOF-QOCHGBHMSA-N O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)cc2O)cc1 chembl_34 4.0 5.0 gram-negative +IWKQDTLEGCYMRS-QOCHGBHMSA-N Oc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)cc2O)cc1 chembl_34 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZKCJIASOFRDSDG-NMWGTECJSA-N Cc1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2)cc1 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IJUJDOVOVRKVNX-NKFKGCMQSA-N Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Br)cc2)cc1O chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NYSAOOPYRGUJLI-NKFKGCMQSA-N Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Cl)cc2)cc1O chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WROFXYHDAYCOEG-PYCFMQQDSA-N O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2)cc1 chembl_34 5.0 5.0 gram-positive +TUVQFRRKXYSRFQ-PYCFMQQDSA-N Oc1ccc(/N=C(/Cc2ccc(Cl)cc2)c2ccc(O)c(O)c2)cc1 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SIBVNUNXTQSSDH-NMWGTECJSA-N Cc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2)cc1 chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XDQSLUCFJBTDQU-NKFKGCMQSA-N Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Br)cc2)cc1O chembl_34 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +OUGMOCFSRDPMDX-NKFKGCMQSA-N Oc1ccc(/C(Cc2ccc(F)cc2)=N\c2ccc(Cl)cc2)cc1O chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZZVODIIBBYUNHO-PYCFMQQDSA-N O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2)cc1 chembl_34 4.0 5.0 gram-negative +VNODVEUMLOSDSX-PYCFMQQDSA-N Oc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2)cc1 chembl_34 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SNLQLVMCXURZNK-UHFFFAOYSA-N CCOP(=O)(OCC)C(OC(C)=O)c1cc2ccc(OC)cc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +JBFOFLUUEXJWIT-UHFFFAOYSA-N CCOP(=O)(OCC)C(OC(C)=O)c1cc2cc(OC)ccc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +YWFFHYVXTMIGAH-UHFFFAOYSA-N CCOP(=O)(OCC)C(OC(C)=O)c1cc2cccc(C)c2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XYRNZWDCTQLMPY-UHFFFAOYSA-N CCOP(=O)(OCC)C(OC(C)=O)c1cc2ccc(C)cc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +LUMFUUKOIZNZGX-UHFFFAOYSA-N CCOP(=O)(OCC)C(OC(C)=O)c1cc2cc(C)ccc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +QWNYQLPKEVHOFE-UHFFFAOYSA-N CCOP(=O)(OCC)C(OC(C)=O)c1cc2ccccc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +HVUNAJKOGJQHJW-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)c1cc2cccc(CC)c2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IQUODIHFDPYOAF-UHFFFAOYSA-N CCOc1ccc2c(c1)cc(C(O)P(=O)(OCC)OCC)c1nnnn12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +MUMDFNWUTZKCSN-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)c1cc2cccc(OC)c2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +QJCKRDJQKCURGZ-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)c1cc2ccc(OC)cc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +ZHYIIBYJIHBFCA-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)c1cc2cc(OC)ccc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CQKKNMSNQFPKMD-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)c1cc2cccc(C)c2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +OSLNVKVNARKYTN-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)c1cc2ccc(C)cc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +BNPPOVMHAYPBDV-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)c1cc2cc(C)ccc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GCDJZFWJHRQUSB-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)c1cc2ccccc2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +JDKRFLVNEGWBBX-YBFXNURJSA-N COc1ccc(/C=N/Nc2nc(-c3ccc(OC)cc3)cs2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OSGWWVLZIZENHS-SRZZPIQSSA-N COc1ccc(-c2csc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DXPBGJAARSMINS-RGVLZGJSSA-N COc1ccc(-c2csc(N/N=C/c3ccc(OC)c(OC)c3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VQGTYVOTCLTWQI-YYADALCUSA-N OC(/C(=N/Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1)c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OPHSBZIWFGRMFT-GIJQJNRQSA-N COc1ccc(-c2csc(N/N=C/c3ccc(O)cc3O)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ZIXCDMBOZAUTCY-DJKKODMXSA-N Fc1ccccc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 4.0 [] [] [] gram-negative +SHTLTXOTOIHRNP-GIJQJNRQSA-N Oc1ccccc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 4.0 [] [] [] gram-negative +BALGDAWAAPBWJW-XTCLZLMSSA-N COc1ccc(-c2csc(N/N=C(\c3ccccc3)C(O)c3ccccc3)n2)cc1 chembl_34 5.0 5.0 [] [] [] fungi +JQBWAZBCWVZAIP-WOJGMQOQSA-N COc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CWIQHSYQBPESLH-VCHYOVAHSA-N COc1ccc(-c2csc(N/N=C/c3ccccc3O)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HFANHGMQAAJDMD-VCHYOVAHSA-N Brc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1 chembl_34 5.0 [] [] [] fungi +KZWBOZADOZKUCX-UHFFFAOYSA-N COc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KPUQBDCDOIKXJK-UHFFFAOYSA-N Brc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NQPOYLYLUNYCKK-UFFVCSGVSA-N Brc1ccc(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +REVVCTXLTQSVOF-UHFFFAOYSA-N CC(=O)N1C(=O)C(O)(Cc2nc3sccn3c2[N+](=O)[O-])c2ccccc21 chembl_34 5.0 5.0 fungi +AUDSLQXOMHXBCN-UHFFFAOYSA-N CN1C(=O)C(O)(Cc2nc3sccn3c2[N+](=O)[O-])c2ccccc21 chembl_34 4.0 fungi +MUMYJIWRGRXXPX-UHFFFAOYSA-N COC(=O)C(O)(Cc1nc2sccn2c1[N+](=O)[O-])C(F)(F)F chembl_34 5.0 fungi +BZLPRXDTEBJWMF-UHFFFAOYSA-N CCOC(=O)C(O)Cc1nc2sccn2c1[N+](=O)[O-] chembl_34 3.5 fungi +HYKUWNIKJLLHMI-UHFFFAOYSA-N CCOC(=O)C(O)(Cc1nc2sccn2c1[N+](=O)[O-])C(=O)OCC chembl_34 4.0 fungi +FLTJJSCEECCWPE-UHFFFAOYSA-N CCOC(=O)C(C)(O)Cc1nc2sccn2c1[N+](=O)[O-] chembl_34 5.0 fungi +JGEXMARQPRRMEO-UHFFFAOYSA-N O=[N+]([O-])c1c(CCl)nc2sccn12 chembl_34 4.0 4.0 4.0 fungi +CVAOSCUDQMYULC-UHFFFAOYSA-N O=C1Nc2ccccc2C1(O)Cc1nc2sccn2c1[N+](=O)[O-] chembl_34 3.0 3.5 fungi +BBOFNCQUXODCAO-UHFFFAOYSA-N O=[N+]([O-])c1c(CBr)nc2sccn12 chembl_34 4.0 4.0 fungi +CHEGQMUQQSWRNK-UHFFFAOYSA-N CCOP(=O)(OCC)C(OC(C)=O)c1cc2cccc(CC)c2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HLYRDVOIXIXEHQ-UHFFFAOYSA-N CCOc1ccc2c(c1)cc(C(OC(C)=O)P(=O)(OCC)OCC)c1nnnn12 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +TZDFOXDRDAZWDH-UHFFFAOYSA-N CCOP(=O)(OCC)C(OC(C)=O)c1cc2cccc(OC)c2n2nnnc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +PWAWRYDOMVUYRM-ONEGZZNKSA-N CCOC(=O)/C=C/c1nc2sccn2c1[N+](=O)[O-] chembl_34 5.0 fungi +UNLLIFOCJJPKKK-UHFFFAOYSA-N Cc1nc2sccn2c1[N+](=O)[O-] chembl_34 5.0 fungi +AINNPETUGJFTND-MBLPLMDASA-N C=C(C)[C@@H]1CC[C@]23CO[C@@]4(OO2)C2=C(C(=O)C(C)=C[C@@H]1[C@@H]23)[C@H](O)[C@H]4C chembl_34 5.0 ['Rhamnofolane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +OZAANWNQHRPXMO-ZMUZSPFESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCCc2ccc(O)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LEVRESIPAFTDJC-ARSMVTTKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OTDWMNZMKIKOND-HTKTYBOYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XLIMDUFBIOXFAN-ARSMVTTKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCCc2ccccc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XBDSHZSPTQNTMZ-UNRUOWEHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AHUWTOHMIZGGEK-NPOGMDTPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SCVYLMBHWIZLEX-KOSRMKDVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCCc2cccc3c2OCO3)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AXJMIMNKYLRFSJ-CYNHAEJXSA-N CCCNC(=O)CO[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CBWIGMJQNNTZNJ-SLVPQHHBSA-N CC/C=N/C(=O)CO[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FNFLOZMTNNQYQD-YGKOAJOXSA-N CCCCNC(=O)CO[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YEQRVPXBVSEPRH-UHYWCFGASA-N CCCCCNC(=O)CO[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MAYMPCBKCDDILW-ZNJQIANYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UWUATKVUVWETOJ-QJSMKRBOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FFBLRYQTKVDITE-MBMKRFNNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KSPDTANWLZEKTP-QJSMKRBOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PPXJJCLPNIQZJP-VXRZYPEBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FOIRWUWINMKAQH-JWTYVCLMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VCQFOEAQRBIEGA-HHCRHIAFSA-N CCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUXZQGIJUZTKIY-RUPMDFKHSA-N CCCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TWISGAVHMULHRX-AOGJENGMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KHOCQEGENNLSSG-UHFFFAOYSA-N Clc1ccccc1OCc1nnc2sc(-c3sc4ccccc4c3Cl)nn12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SFTKBWNIJNVXEE-UHFFFAOYSA-N Cc1ccc(OCc2nnc3sc(-c4sc5ccccc5c4Cl)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BKRZPAGJLKFBBA-UHFFFAOYSA-N Clc1ccccc1OCc1nnc(-c2sc3ccccc3c2Cl)o1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XMIPZRZNSXGDSP-UHFFFAOYSA-N Clc1ccc(OCc2nnc(-c3sc4ccccc4c3Cl)o2)c(Cl)c1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CNXNDBGIMMTBQD-CJLVFECKSA-N CC1=NN(C(=O)c2sc3ccccc3c2Cl)C(=O)/C1=N/Nc1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VHNMEVVBCMIDMP-HAVVHWLPSA-N CC1=NN(C(=O)c2sc3ccccc3c2Cl)C(=O)/C1=N/Nc1ccc(C)cc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +HICUKQZMOSOCLG-LFVJCYFKSA-N CC1=NN(C(=O)c2sc3ccccc3c2Cl)C(=O)/C1=N/Nc1cc(Cl)ccc1Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SANGBFJIAONRRK-JJIBRWJFSA-N CC1=NN(C(=O)c2sc3ccccc3c2Cl)C(=O)/C1=N/Nc1ccc(Cl)cc1C chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IKZUQTBMHUQIDD-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(C(=O)c3sc4ccccc4c3Cl)n2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +PMEJQPFVWDKNBX-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccccc3)n(C(=O)c3sc4ccccc4c3Cl)n2)cc1 chembl_34 5.0 5.0 6.0 [] [] [] fungi +WHIYZKZTSZXVCK-UHFFFAOYSA-N O=C(c1sc2ccccc2c1Cl)n1nc(-c2ccc([N+](=O)[O-])s2)cc1-c1ccccc1 chembl_34 5.5 5.5 5.0 gram-positive +NBIZWPIOTIYATB-UHFFFAOYSA-N O=C(c1sc2ccccc2c1Cl)n1nc(-c2ccc([N+](=O)[O-])s2)cc1-c1ccc(Cl)cc1 chembl_34 5.5 5.0 6.0 fungi +DRVAFGCZHVHINC-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CBr)c2cc1S(=O)(=O)Cl chembl_34 5.0 4.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MUCMUXCHCKRTAQ-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Cl chembl_34 5.0 4.0 5.0 fungi +LFLHICAQDGOKFD-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccccc1 chembl_34 5.0 4.0 5.0 fungi +SZECECPTOGMOIQ-UHFFFAOYSA-N Cc1cccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)c1 chembl_34 5.0 5.5 5.0 gram-negative +VIGNWUBNNCBEHJ-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)cc1 chembl_34 5.0 5.0 5.5 fungi +ZHCUJNFSQKVRFB-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)cc1C chembl_34 5.0 4.0 5.5 fungi +DJYMMJYLHKXQHO-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)c(C)c1 chembl_34 4.0 4.5 5.0 fungi +IYSGPUOWESNOMB-UHFFFAOYSA-N COc1ccccc1NS(=O)(=O)c1cc2c(CN=[N+]=[N-])cc(=O)oc2cc1C chembl_34 5.5 4.0 5.0 gram-positive +WSLIYZMJLOJCNF-UHFFFAOYSA-N COc1cccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)c1 chembl_34 5.5 6.0 5.0 gram-negative +ARCZYXVOPDKIEG-UHFFFAOYSA-N COc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)cc1 chembl_34 5.5 5.0 5.5 fungi +HAIJFYFOWXTTRF-UHFFFAOYSA-N CCOc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)cc1 chembl_34 6.0 4.0 4.5 gram-positive +BROYTGUYFFVBKW-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccccc1[N+](=O)[O-] chembl_34 6.0 5.0 5.0 gram-positive +JMTBTFOBSHXVLF-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 chembl_34 5.0 4.0 5.0 fungi +HSIYFXMABRMEST-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 6.0 4.0 gram-negative +ZKQDWKHLLVNIOF-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccccc1Cl chembl_34 6.0 5.5 5.0 gram-positive +JICPLULCDAVMLX-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1cccc(Cl)c1 chembl_34 5.0 5.5 5.5 fungi +SYQKAXCBQNZZJZ-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccc(Cl)cc1 chembl_34 5.0 6.0 5.0 gram-negative +YSHSPKAHIFQOJE-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccc(Cl)cc1Cl chembl_34 5.0 6.0 4.5 gram-negative +XMCMPTQIXRAIAZ-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 chembl_34 5.0 5.5 5.0 gram-negative +NFRCGHLUIIYVLO-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccc(Br)cc1 chembl_34 5.5 6.0 4.5 gram-negative +NAAZADBOPNSXFU-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)cc1Cl chembl_34 5.0 5.5 5.0 gram-negative +VVZJXKNAWQWTEF-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1Cl chembl_34 6.0 5.0 5.0 gram-positive +KUWKTDNCPAOIIV-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +QPRMDJLDHWPNPO-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)c2cc3c(CN=[N+]=[N-])cc(=O)oc3cc2C)c([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +RVMRSHJAYBXPEO-UHFFFAOYSA-N Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc2c(CN=[N+]=[N-])cc(=O)oc2cc1C chembl_34 5.0 4.0 5.5 fungi +AOQQKTHZPHMBIX-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1cccc2ccccc12 chembl_34 5.5 5.5 5.5 fungi +QPDJINSYHAJAMT-UHFFFAOYSA-N Cc1cc2oc(=O)cc(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc1c(C)cccc1C chembl_34 4.0 6.0 5.0 gram-negative +PORHOKHIMOFMMH-FUMNGEBKSA-N CC(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@](C)(CO)CCC[C@]21C chembl_34 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +JIOFFDNDXDHRBJ-ZWKOTPCHSA-N CCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chembl_34, spark 4.0 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AGHKRGKRLNLFJD-RBUKOAKNSA-N CCCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chembl_34, spark 5.0 4.0 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RMDUOUZGXLFUAC-LEWJYISDSA-N CCCCCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chembl_34, spark 5.0 4.0 4.5 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WXGOGYVKAXEWII-XZOQPEGZSA-N CCCCCCCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chembl_34, spark 6.0 4.0 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WRBQZNHOCPTWFN-LOSJGSFVSA-N CCCCCCCCCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chembl_34, spark 6.0 4.0 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VILVUXGYJZIYEI-RRPNLBNLSA-N CCCCCCCCCCCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chembl_34, spark 6.0 4.0 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JNVCDXRAXIWGCC-URLMMPGGSA-N CCCCCCCCCCCCCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chembl_34, spark 5.0 4.0 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KXDAAMITOJEINN-IOWSJCHKSA-N CCCCCCCCCCCCCCCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chembl_34, spark 5.0 4.0 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ROEWOOYLZDTOEK-FCHUYYIVSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OCc1ccccc1)C2 chembl_34, spark 4.0 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ATDKJUKVGVOGDN-BJKOFHAPSA-N COc1cc(CO[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(OC)c1OC chembl_34, spark 4.0 4.0 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QLYDVXROSRWHOJ-FCHUYYIVSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OCc1cc(F)cc(F)c1)C2 chembl_34, spark 5.0 4.25 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HXEMBMBXNRXMHN-RBBKRZOGSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OCc1cc(F)c(F)c(F)c1)C2 chembl_34, spark 5.0 4.25 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MIEAEXDOVNYXAR-UKILVPOCSA-N CCCCCCCCCC(=O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 chembl_34, spark 5.0 4.0 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WMBWREPUVVBILR-WIYYLYMNSA-N O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 chembl_34, spark 4.0 4.0 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FAYQAYNFRVKAHA-AVNSHYACSA-N CC(C)CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CN)C(=O)NCC(=O)N1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]1CCN)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XHETWAIGHQCXAA-XRDRRXLSSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@](C)(C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)N1)[C@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZGKGSMGPACTUBE-MYDSNSFYSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CN)C1=O)[C@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ATQYMQDBHTYEPU-UHFFFAOYSA-N O=C(Nc1ccc(Cl)nc1)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1 chembl_34, spark 1.0 1.0 1.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZMXPRFHFDOGECV-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1C chembl_34, spark 1.0 1.0 1.0 [] [] ['Alkaloids'] fungi +VFVRLYNJSVKDLQ-UHFFFAOYSA-N Cc1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)sc1C(=O)O chembl_34, spark 1.0 1.0 1.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VLPJQSUNPRCFQX-UHFFFAOYSA-N O=C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1 chembl_34, spark 2.0 2.0 1.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YNIBFQFRPICJDT-UHFFFAOYSA-N O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1)N1CCNCC1 chembl_34, spark 1.0 1.0 1.0 [] [] ['Alkaloids'] fungi +KASUWJUIKKDMIG-UHFFFAOYSA-N CCCCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1 chembl_34, spark 2.0 1.5 1.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BOYKAULIBIOIQI-UHFFFAOYSA-N O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1)N1CCN(C(=O)C2CC2)CC1 chembl_34, spark 2.0 2.0 2.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +TVOUMKBJGVCJFR-UHFFFAOYSA-N CCNC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1 chembl_34, spark 2.0 1.5 2.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GFTZCWCOIRFUFE-UHFFFAOYSA-N N#Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)n(-c4ccc(F)cc4)n3)CC2)cc1 chembl_34, spark 2.0 1.5 1.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NKZXDAQZIGCFDF-UHFFFAOYSA-N C=CCNC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1 chembl_34, spark 2.0 1.5 1.5 [] [] ['Alkaloids'] gram-positive +WFNCWKQYURWSIF-UHFFFAOYSA-N C#CCCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1 chembl_34, spark 2.0 1.0 1.0 [] [] [] gram-positive +OYDJWNGGDHKXBR-UHFFFAOYSA-N Fc1ccc(-n2nc(-c3nc(-c4ccc(Cl)cc4)cs3)cc2-c2ccc(Cl)cc2)cc1 chembl_34, spark 1.0 1.5 1.0 [] [] ['Alkaloids'] gram-negative +MFQQDTLMFFWJQG-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1CC chembl_34, spark 2.0 1.5 1.5 [] [] ['Alkaloids'] gram-positive +FLWHAHCMNWNPAE-UHFFFAOYSA-N N#Cc1ccc(-c2csc(-c3cc(-c4ccc(Cl)cc4)n(-c4ccc(F)cc4)n3)n2)cc1 chembl_34, spark 2.0 1.5 1.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OMGZJXWBSYXWSP-UHFFFAOYSA-N Cc1nc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)sc1C(=O)NN chembl_34, spark 2.0 1.5 1.5 [] [] ['Alkaloids'] gram-positive +RMLHTRUOJIOFJY-UHFFFAOYSA-N Cc1nc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)sc1-c1n[nH]c(=O)o1 chembl_34, spark 1.0 1.0 1.0 [] [] [] fungi +FLHLHIWGNRUPHK-UHFFFAOYSA-N Cc1nc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)sc1C(=O)NNC(=S)NC(=O)c1ccccc1 chembl_34, spark 1.0 1.0 1.0 [] [] ['Alkaloids'] fungi +NEBOKDKFXPUVNX-UHFFFAOYSA-N Cc1nc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)sc1C(=O)NNC(=O)NC(=O)c1ccc(C(F)(F)F)cc1 chembl_34, spark 2.0 1.5 1.5 [] [] ['Alkaloids'] gram-positive +YGAPCFCVNYJIQH-UHFFFAOYSA-N C=CCNC(=O)NNC(=O)c1sc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1C chembl_34, spark 2.0 1.5 1.5 [] [] ['Alkaloids'] gram-positive +BNFGWACSDMDOOX-UHFFFAOYSA-N O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1)N1CCC(O)CC1 chembl_34, spark 2.0 2.0 2.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +PVPAIRWDMMFHLZ-UHFFFAOYSA-N CS(=O)(=O)OC1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1 chembl_34, spark 2.0 2.0 2.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CRFHOAFXPBYTOF-AMPYYUHWSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(O)CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O chembl_34 4.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +USQWQRAKBGJPTC-ANKFCNIWSA-N COC(=O)C[C@H]1C(C)(C)[C@@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2O chembl_34 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +RYRMLMKKDNLVNH-QKBJRNKPSA-N CCCSC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)=CC1=O chembl_34 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JRHVFNUSNXLPEX-CMRTURKBSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(SCC(C)C)=CC3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +GUALCSGBYKIGMP-CMRTURKBSA-N CCCCSC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)=CC1=O chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MAFIXLIJLNVPSL-JBQMBFFJSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(SC(C)(C)C)=CC3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NTELICBTFGWAMA-ISCKJPLLSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(Sc4ccccc4)C3=O)[C@@H](C)CC[C@]12C chembl_34 5.0 [] ['Meroterpenoids'] ['Terpenoids'] gram-positive +NTWJQJYCHGTDBQ-QSFFNLKPSA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(Sc4ccccc4)=CC3=O)[C@@H](C)CC[C@]12C chembl_34 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DVKAFVFWYAIMKZ-SFPRVHAESA-N COC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)C1=O chembl_34 5.0 4.0 [] [] ['Terpenoids'] gram-positive +YFAHQVBMZWNQOJ-MXFAOPPESA-N CC1CCC[C@H]2[C@](C)(CC3=CC(=O)C(Cl)=CC3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 5.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +WSONQLGJHVVVED-QZNVCQCUSA-N CCCCCCCCSC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)=CC1=O chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +UHSCATIFNPEFRO-KJSBAXDASA-N CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C4=C(SCCS4)C3=O)[C@@H](C)CC[C@]12C chembl_34 4.0 [] [] ['Terpenoids'] gram-negative +HKIGNPHXMNCBCA-UHFFFAOYSA-N COc1ccc(-c2c(C)c(C)cc3cc4c(cc23)OCO4)cc1 chembl_34 5.0 4.0 4.5 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +HCDYEUTVLWYHQC-RBZFPXEDSA-N COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)[C@@H](C)C(C)=C2 chembl_34 5.0 4.0 4.5 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +ZEIRCDSUNJVVPP-UHFFFAOYSA-N O=C1C(NC2Cc3cc(Br)c(O)cc3S2)=CC2=NCCc3c[nH]c1c32 chembl_34, spark 5.0 4.25 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BBIQXQHDNKDTQK-UHFFFAOYSA-N O=C1C(NCCc2ccc(O)cc2)=CC2=NCCc3c[nH]c1c32 chembl_34, spark 4.5 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QJMJSLBHDYZDDN-GXSNEXBESA-O O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1C(=O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2 chembl_34, spark 5.0 4.0 gram-positive +TYPMFNKWGPMUPQ-CHJBIQGWSA-O CO[C@H]1C2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4 chembl_34, spark 4.0 4.0 gram-positive +SVKKMXJIWIOCJC-VOJFVSQTSA-N O=C1C=C2S[C@H]3C[C@]2(C=C1Br)C1=C(N3)C(=O)c2[nH]cc3c2C1=NCC3 chembl_34, spark 5.0 4.5 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XLFZHGPPKSMYOB-VOJFVSQTSA-N O=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1 chembl_34, spark 5.0 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JDWKHDMGELDYEC-GOSISDBHSA-N O=C1C=C[C@]2(C=C1Br)CCNC1=C2C2=NCCc3c[nH]c(c32)C1=O chembl_34, spark 4.0 4.25 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UASAUPLJUYBGRK-AUXFETMMSA-O O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1C[C@@]34C[C@@H](N2)SC4=C[C@H]1O chembl_34, spark 5.0 4.0 gram-positive +ZNHXEXDFGYAQJK-KKNACZRDSA-O O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1[C@H](O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2 chembl_34, spark 4.5 4.0 gram-positive +IWHQWCUADMOONN-UHFFFAOYSA-N O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C2=NCCc3c[nH]c(c32)C1=O chembl_34, spark 5.0 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QYJUINXANIOBKV-YSTSUOIISA-O O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1C[C@@]34C[C@@H](N2)SC4=CC1=O chembl_34 5.0 gram-positive +PYSBSZHLMZJQFU-UHFFFAOYSA-N O=C1C2=C(C3=NCCc4c[nH]c1c43)C1(C=C(Br)C(O)C(Br)=C1)CCN2 chembl_34, spark 4.0 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CUHRPNQIGJRXJO-XZXJIDFESA-O O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1[C@H](O)CC(=O)[C@@]3(C[C@@H](O)N2)[C@H]1O chembl_34, spark 4.0 4.0 gram-positive +QXUNGRHXORFDRJ-XRSFSJJUSA-N C[C@@H]1O[C@@H](OCC(=O)c2c(O)cc(O)cc2OCc2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H]1O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HKZIBACORRUGAC-SYXHEPFYSA-N C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O chembl_34 5.5 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HKZIBACORRUGAC-DJVSQZLHSA-N C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H]1O chembl_34 5.5 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HKZIBACORRUGAC-FIFPDCARSA-N C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UDGKKUWYNITJRX-UHFFFAOYSA-N O=C(CCc1ccc(O)cc1)c1ccc(O)cc1O chembl_34 4.0 2.5 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BIZAJDCIOZNYLQ-YMQHIKHWSA-N O=C(CCc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O chembl_34 2.5 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IVCZEZUJCMWBBR-YMQHIKHWSA-N O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 chembl_34 3.0 2.0 2.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KTEBZKXXNMHJFH-UHFFFAOYSA-N COc1cccc2c1cc(C(=O)O)c1c(C(=O)O)cc3c(c12)OCO3 chembl_34 4.5 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MBLJZGSJLSUHRO-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOS(C)(=O)=O chembl_34 4.0 fungi +FSFWMJBQLWFXSM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCl chembl_34 6.0 4.0 gram-positive +PCKNGIOWRPKVEF-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCl chembl_34 5.0 fungi +OPEAAKMMLDZBGS-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCn1ccnc1 chembl_34 4.5 fungi +NFZQHWPKNNVTCA-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCn1cnc2ccccc21 chembl_34 4.0 fungi +MAWGIUDKGUTHLG-UHFFFAOYSA-N C=CC(=O)OCCn1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +DPYSEARANGYVRW-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCn1ccnc1 chembl_34 4.0 fungi +ZMIOMLWLDXWKHD-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCn1nnc2ccccc21 chembl_34 4.0 fungi +LULPDJKOJYNKTR-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCn1cncn1 chembl_34 4.0 fungi +AZCHRUXHCCULJI-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCn1ccnc1[N+](=O)[O-] chembl_34 4.0 fungi +VCZDEOKIHNOIIS-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCn1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +NLDJJTVUTHASJV-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCN1CCN(c2ccc(F)cc2)CC1 chembl_34 4.0 fungi +FFCGMLNKIITNDX-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 chembl_34 4.0 fungi +ORMLISATSQTVIM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.0 fungi +HHXFKCBJZJOKCN-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCCC1.O=C(O)C(O)C(O)C(=O)O chembl_34 4.0 fungi +SEFUCCJXEGREQT-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCOCC1 chembl_34 4.0 fungi +OMXTYKYIODMHSA-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCCCC1 chembl_34 4.5 fungi +RGLVLKDRVWCHHJ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSC(=S)N(C)C.O=C(O)C(O)C(O)C(=O)O chembl_34 4.0 fungi +MSAXAXRZBDWMNB-UHFFFAOYSA-N CCN(CC)C(=S)SCCn1c([N+](=O)[O-])cnc1C chembl_34 4.5 fungi +FKXJIXHWKXTVTL-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCN(c2ccccn2)CC1.O=C(O)C(O)C(O)C(=O)O chembl_34 4.0 fungi +QHGXLOQEUBJRJO-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCN(c2ncccn2)CC1 chembl_34 4.0 fungi +LMLDGSSHTVGRIV-UHFFFAOYSA-N COc1ccccc1N1CCN(C(=S)SCCn2c([N+](=O)[O-])cnc2C)CC1.O=C(O)C(O)C(O)C(=O)O chembl_34 4.5 fungi +RKTBATAKNSHELG-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCN(C)CC1 chembl_34 4.0 fungi +DNQUNTIKOMGKPS-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cccc(Br)c3C)o2)c(F)c1 chembl_34 5.0 6.0 5.0 [] [] [] gram-negative +CDJWQJCSZSNKSF-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3ccc(F)c(F)c3F)o2)c(F)c1 chembl_34 5.0 6.0 5.0 [] [] [] gram-negative +HAMRUGACYSNCEA-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)o2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +RLHBFHBBJOMCCB-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cccc(C#N)c3)o2)c(F)c1 chembl_34 5.0 5.0 5.0 fungi +FRMUCGDJZWYXPI-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cccc(C)c3C)o2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +ORNBEBXOPVLOCL-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3ccc(Cl)nc3)o2)c(F)c1 chembl_34 5.0 5.0 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JPDMEVRSFLPTSW-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3c([N+](=O)[O-])ccc(F)c3F)o2)c(F)c1 chembl_34 5.0 5.0 5.0 fungi +KYRYENVNGJODMQ-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3ccc(F)cc3)o2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +AYDMSHZMTHUMIV-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cc(Cl)ccc3Br)o2)c(F)c1 chembl_34 5.0 5.0 6.0 [] [] [] fungi +OUYQJGBNVDCUFH-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cnc4ccccc4c3)o2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AIVSTYJBVSTHOE-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cc(C)on3)o2)c(F)c1 chembl_34 5.0 5.0 6.0 [] [] [] fungi +RXYKHZFIHHARNE-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3ccc([N+](=O)[O-])c(F)c3)o2)c(F)c1 chembl_34 5.0 5.0 5.0 fungi +JPSSKYCZVVYEAJ-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cc(F)cc(F)c3)o2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +OSPQTPJTYGGZKN-UHFFFAOYSA-N c1cc(-c2nc3ccccc3c3cc4ccccc4n23)cc(-c2nc3ccccc3c3cc4ccccc4n23)c1 chembl_34 5.0 5.0 5.0 ['Acridone alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BURPIXNECTYUED-UHFFFAOYSA-N c1ccc(-c2nc3ccccc3c3cc4ccccc4n23)c(-c2nc3ccccc3c3cc4ccccc4n23)c1 chembl_34 5.0 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UBDKFJXHPAGKIW-UHFFFAOYSA-N c1ccc2cc(-c3nc4ccccc4c4cc5ccccc5n34)c(-c3nc4ccccc4c4cc5ccccc5n34)cc2c1 chembl_34 5.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SXVPTUAVVZGYIZ-UHFFFAOYSA-N c1ccc2c(c1)cc1c3ccccc3nc(-c3csc4ccccc34)n21 chembl_34 6.0 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YLAKKLYSVNQPLX-UHFFFAOYSA-N Cc1ccc2[nH]cc(-c3nc4ccccc4c4cc5ccccc5n34)c2c1 chembl_34 5.0 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MXDYEFACQGZMIU-UHFFFAOYSA-N COc1ccc2[nH]cc(-c3nc4ccccc4c4cc5ccccc5n34)c2c1 chembl_34 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BAGMTHDEESQWFU-UHFFFAOYSA-N c1ccc2c(c1)cc1c3ccccc3nc(-c3c[nH]c4ccccc34)n21 chembl_34 6.0 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IFCMYMNJFGXONO-UHFFFAOYSA-N c1ccc2c(c1)cc1c3ccccc3nc(-c3ccc(-c4ccncc4)cc3)n21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZZKDYPMSWYPANZ-LJQANCHMSA-N NC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2[C@@H]1CCc2ccccc21 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +BKMHYGNNLXNEBR-UHFFFAOYSA-N CC(C)(CO)Cn1c(NCc2ccccc2Cl)nc2nc(C(N)=O)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +YYFQARLZPMIZTA-FOIQADDNSA-N NC(=O)c1cc([N+](=O)[O-])c2c(c1)nc(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O chembl_34 7.0 gram-negative +QYBLXDIULULMIR-FOIQADDNSA-N NC(=O)c1cc(Br)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WNZXJHRSBPXOHH-WNLQBAESSA-N C[S+]([O-])c1cc(C(N)=O)cc2nc(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c12 chembl_34 5.5 gram-negative +RDBZLRKBQGNBHE-OXQOHEQNSA-N CS(=O)(=O)c1cc(C(N)=O)cc2nc(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +XUXXDJLUAMCRLH-MGPQQGTHSA-N C=C1[C@@H](O)[C@@H]2C[C@](C)(CO)CC2=C(C)C12CC2 chembl_34 4.0 ['Illudane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +DXAWUJPEJQPCGT-IQXSIFHKSA-N COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@]4(C)C(=C1C(=O)[C@@]3(OC)[C@H]2OC(C)=O)CC(=O)O[C@H]4c1ccoc1 chembl_34 4.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QMSDSSJNVXCRON-WTGWBGFISA-N C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC[C@@]3(C)C[C@@H]3[C@H](O)[C@H]12 chembl_34 5.0 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +VHFDUPDINCLGLT-NUWIJMFHSA-N C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)/C=C(\C)CCC1=O chembl_34 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YNCHLEJLXQWTIT-OLZLDLMTSA-N C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12 chembl_34 5.0 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +XUTVRCGEUDNRBV-JSXSYOHWSA-N C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](C(=C)CC[C@@H]3O)[C@@H](O)[C@H]12 chembl_34 4.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BRLXWEGCLDQJEL-OOQNKUTCSA-N CCCCCCCCCC[C@@H](C)[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HTPODFYRHLWACU-GNLQXBSVSA-N CCCCCCCCCC[C@@H](C)[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +IEYPGTDHQKIHSC-UMATZJGLSA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C=C3N=C(N)O[C@@]32C1 chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +UFXPSJLAQNHFTH-QFJUKGJOSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C4N=C(N)O[C@@]45C[C@@H](Cl)CC[C@]5(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +MEIRANBOFNPMBG-GWFFWOIYSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C4N=C(N)O[C@@]45CCCC[C@]5(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +MTLWNQNMSLJVTN-UHFFFAOYSA-N Fc1ccc(-c2nc3ccccc3c3oc(Nc4cccc(Cl)c4)nc23)cc1 chembl_34, spark 5.0 5.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QTRXDWGDLGMTHS-UHFFFAOYSA-N Fc1ccc(-c2nc3ccccc3c3oc(NCc4ccccc4)nc23)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GREQXLNZBSJGOQ-UHFFFAOYSA-N COc1ccccc1Nc1nc2c(-c3ccc(F)cc3)nc3ccccc3c2o1 chembl_34, spark 5.0 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KKURSMQEFZHXNM-UHFFFAOYSA-N Fc1ccc(Nc2nc3c(-c4ccc(F)cc4)nc4ccccc4c3o2)cc1 chembl_34, spark 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +HYBUXIFUHGCAPV-UHFFFAOYSA-N Cc1cc(C)cc(Nc2nc3c(-c4ccc(F)cc4)nc4ccccc4c3o2)c1 chembl_34, spark 5.0 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QDWJQBHCSPDYSD-UHFFFAOYSA-N Fc1ccc(Nc2nc3c(-c4cccc(F)c4)nc4ccccc4c3o2)cc1 chembl_34, spark 5.0 5.0 6.0 [] [] [] acid-fast +BZRDRWLAIDVTIH-UHFFFAOYSA-N CCCCCNc1nc2c(-c3cccc(F)c3)nc3ccccc3c2o1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BRXNTFBAKLBXBS-UHFFFAOYSA-N Fc1cccc(-c2nc3ccccc3c3oc(Nc4ccccc4)nc23)c1 chembl_34, spark 5.0 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZECIKXZUSNCJDM-UHFFFAOYSA-N Fc1cccc(-c2nc3ccccc3c3oc(NCc4ccccc4)nc23)c1 chembl_34, spark 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +RXTGSIMJDHENMW-UHFFFAOYSA-N CSc1ccc(Nc2nc3c(-c4cccc(F)c4)nc4ccccc4c3o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SFTDIHGNWHJUJC-UHFFFAOYSA-N COc1ccccc1Nc1nc2c(-c3cccc(F)c3)nc3ccccc3c2o1 chembl_34, spark 5.0 5.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GAWMJJRVBHQXMS-UHFFFAOYSA-N O=C(Nc1cccc(Cl)c1)Nc1c(-c2ccc(F)cc2)nc2ccccc2c1O chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WSXRKGGKFDVBTO-UHFFFAOYSA-N O=C(NCc1ccccc1)Nc1c(-c2ccc(F)cc2)nc2ccccc2c1O chembl_34, spark 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +NBUMBMPIVLTBAT-UHFFFAOYSA-N COc1ccccc1NC(=O)Nc1c(-c2ccc(F)cc2)nc2ccccc2c1O chembl_34, spark 5.0 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BUERXMJBEXRBET-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)Nc1c(-c2ccc(F)cc2)nc2ccccc2c1O chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZXHIYXTXZMEIAD-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)Nc1c(-c2cccc(F)c2)nc2ccccc2c1O chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QCOJBXRXIVWEEI-UHFFFAOYSA-N O=C(Nc1ccccc1)Nc1c(-c2cccc(F)c2)nc2ccccc2c1O chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZWBMPDGEDSDQRC-UHFFFAOYSA-N O=C(NCc1ccccc1)Nc1c(-c2cccc(F)c2)nc2ccccc2c1O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PTHMTZPNTXNVDL-UHFFFAOYSA-N COc1ccccc1NC(=O)Nc1c(-c2cccc(F)c2)nc2ccccc2c1O chembl_34, spark 5.0 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HLFBNIXRCOXEDP-UHFFFAOYSA-N c1ccc(CON=C2C3CCCC2C(c2ccccc2)NC3c2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +RARMFLMCRQIWII-UHFFFAOYSA-N Fc1cccc(C2NC(c3cccc(F)c3)C3CCCC2C3=NOCc2ccccc2)c1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +RGBVBCQNQZFFQV-UHFFFAOYSA-N Fc1ccc(C2NC(c3ccc(F)cc3)C3CCCC2C3=NOCc2ccccc2)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +BFUNSXGOUWZMCV-UHFFFAOYSA-N Clc1ccccc1C1NC(c2ccccc2Cl)C2CCCC1C2=NOCc1ccccc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +IACDLWVURGDEMB-UHFFFAOYSA-N Clc1ccc(C2NC(c3ccc(Cl)cc3)C3CCCC2C3=NOCc2ccccc2)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +MPHRSTKMSRFCFW-UHFFFAOYSA-N Cc1ccc(C2NC(c3ccc(C)cc3)C3CCCC2C3=NOCc2ccccc2)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CWGIEAIFCKLWGX-UHFFFAOYSA-N COc1ccc(C2NC(c3ccc(OC)cc3)C3CCCC2C3=NOCc2ccccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VMOGHIXUNRFKBX-UHFFFAOYSA-N CN1C(c2ccccc2)C2CCCC(C2=NOCc2ccccc2)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FIGBIJZXBHJNSF-UHFFFAOYSA-N CN1C(c2ccc(F)cc2)C2CCCC(C2=NOCc2ccccc2)C1c1ccc(F)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FKMOMUHLFWKKHI-UHFFFAOYSA-N CN1C(c2ccc(Cl)cc2)C2CCCC(C2=NOCc2ccccc2)C1c1ccc(Cl)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +ZJOUKDVTIDMLID-UHFFFAOYSA-N Cc1ccc(C2C3CCCC(C3=NOCc3ccccc3)C(c3ccc(C)cc3)N2C)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CDDLDCBIWHFTJE-UHFFFAOYSA-N COc1ccc(C2C3CCCC(C3=NOCc3ccccc3)C(c3ccc(OC)cc3)N2C)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +AMDBSSKLVZACFD-UHFFFAOYSA-N c1ccc(CON=C2C3C(c4ccccc4)CC(c4ccccc4)C2C(c2ccccc2)NC3c2ccccc2)cc1 chembl_34 4.0 4.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BDWNXABZXAWFCT-UHFFFAOYSA-N Fc1cccc(C2CC(c3cccc(F)c3)C3C(=NOCc4ccccc4)C2C(c2cccc(F)c2)NC3c2cccc(F)c2)c1 chembl_34 5.0 5.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XRTHSBYVBXWUDI-UHFFFAOYSA-N Fc1ccc(C2CC(c3ccc(F)cc3)C3C(=NOCc4ccccc4)C2C(c2ccc(F)cc2)NC3c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JFBIIOCVBRHFGD-UHFFFAOYSA-N Clc1ccc(C2CC(c3ccc(Cl)cc3)C3C(=NOCc4ccccc4)C2C(c2ccc(Cl)cc2)NC3c2ccc(Cl)cc2)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +MAEPEWIAGSRHSM-UHFFFAOYSA-N Cc1ccc(C2CC(c3ccc(C)cc3)C3C(=NOCc4ccccc4)C2C(c2ccc(C)cc2)NC3c2ccc(C)cc2)cc1 chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +XIYHAGLJUKBJQR-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(OC)cc3)C3C(=NOCc4ccccc4)C2C(c2ccc(OC)cc2)NC3c2ccc(OC)cc2)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LJTZRUAUOOGLCW-UHFFFAOYSA-N CSc1ccc(NC(=O)Nc2c(-c3cccc(F)c3)nc3ccccc3c2O)cc1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +QFLOQVFWZMGWRX-UHFFFAOYSA-N N#Cc1cccc(NC(=O)Nc2c(-c3cccc(F)c3)nc3ccccc3c2O)c1 chembl_34, spark 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NMGWLFPSHINEQE-UHFFFAOYSA-N CCCCCNC(=O)Nc1c(-c2cccc(F)c2)nc2ccccc2c1O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YKEOUXURHMTFMJ-UHFFFAOYSA-N O=C(NCCc1ccccc1)Nc1c(-c2cccc(F)c2)nc2ccccc2c1O chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CHOAIKBSHTVKSR-UHFFFAOYSA-N Cc1cc(C)cc(NC(=O)Nc2c(-c3ccc(F)cc3)nc3ccccc3c2O)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RRIBWKOQEPBJCD-UHFFFAOYSA-N CCCCCNC(=O)Nc1c(-c2ccc(F)cc2)nc2ccccc2c1O chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +FXQIGDGLIIUISP-UHFFFAOYSA-N N#Cc1cccc(Nc2nc3c(-c4cccc(F)c4)nc4ccccc4c3o2)c1 chembl_34, spark 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +INNZPZSZFWRUGW-UHFFFAOYSA-N Fc1cccc(-c2nc3ccccc3c3oc(NCCc4ccccc4)nc23)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GDWIXVRGDMDFEE-UHFFFAOYSA-N CCCCCNc1nc2c(-c3ccc(F)cc3)nc3ccccc3c2o1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DCURTORTLKYXAC-XUYKHGSPSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccsc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PSMUDHJYXRIFBE-FZMUQLTDSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4cccs4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MCBGCHWQEVYNCU-XZXOBPBMSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DEXHSEHQQJCLML-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccc(C(F)(F)F)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XVTNENRZDWAUKR-FNNXTJRKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccc(C)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JVQLYZXAOSVIHO-CZXUKVBWSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccc(F)c(F)c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BGTORMVZEVJCTP-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccc(Cl)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KPFSZPZJDRQYQF-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KMPVQUSMCIKUQN-CLNPQZTCSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ONIZXWNHLRRDOK-UHFFFAOYSA-N CC(=O)N(C)CCc1cc(Br)c(OCCCNc2ncn(C)c3ncnc2-3)c(Br)c1 chembl_34 4.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +XUSYGBPHQBWGAD-PJSUUKDQSA-N CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O chembl_34 5.0 5.0 ['Abietane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UXVPWKDITRJELA-CLWJZODNSA-N CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](O)[C@@H]2OC3=O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LCAZOMIGFDQMNC-FORWCCJISA-N CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CEYZNONDZLXUNG-NYUBLWNDSA-N CO[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2)[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XNPVHIQPSAZTLC-NYUBLWNDSA-N CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XNPVHIQPSAZTLC-WIRSXHRWSA-N CO[C@@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IJWMBORSRYALGH-INADMSBESA-N CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@@H]2OCc1ccccc1 chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CYJLXXSGOZGYMC-VOWSPCBNSA-N CC(C)C1=CC2=C[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)C2=C(O)C1=O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IQNNDXVLTVLXLJ-FORWCCJISA-N CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AUZLXLWOCJMXHU-LHLOQNFPSA-N N#C/C(C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)=C(\S)Nc1ccccc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GGLYQWONPRTYOI-DZTJYMNTSA-N N#C/C(C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)=c1\sc(=O)c(=C2C(=O)c3ccccc3C2=O)n1-c1ccccc1 chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +HDPDOFWCHBSNSP-SSDVNMTOSA-N CN(C)/C=N/N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O chembl_34 4.0 5.0 [] [] [] gram-negative +IPVILIKDHNRYRU-UQRQXUALSA-N CC1=CS/C(=C(\C#N)C(=O)N2NC(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)N1c1ccccc1 chembl_34 5.0 5.0 gram-positive +VKUJUKUTNQZHLT-KJFHWCLQSA-N N#C/C(C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)=C1\SC=C(c2ccccc2)N1c1ccccc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PFBUOCOIBWBHEU-MWAVMZGNSA-N N#C/C(C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)=C1\SCC(=O)N1c1ccccc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YYCCJOMKRQPTCI-UHFFFAOYSA-N Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O chembl_34 4.0 5.0 [] [] [] gram-negative +FSAJXGXTOPUVBT-UHFFFAOYSA-N N#Cc1sc(Nc2ccccc2)c(C(=O)N2NC(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1N chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +BJFVPJOITLVOJD-JBASAIQMSA-N N#C/C(C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)=C1\SCCN1c1ccccc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JYXFFGMDOIGGNR-UQRQXUALSA-N N#C/C(C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)=C1\SCCCN1c1ccccc1 chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YPQUBSLMSYKZOE-NLRVBDNBSA-N N#C/C(C(=O)N1NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)=C1/Nc2ccccc2S1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KYESWVXTUKXOKB-UHFFFAOYSA-N Cc1csc(N2NC(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)n1 chembl_34 5.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +WLTLEJKKHQFWSX-UHFFFAOYSA-N O=C1NN(c2nc(-c3ccccc3)cs2)C(=O)C2C3c4ccccc4C(c4ccccc43)C12 chembl_34 5.0 4.0 [] [] [] gram-positive +SNVHWQDZWFDIND-UHFFFAOYSA-N O=C1CSC(N2NC(=O)CC3(CC4c5ccccc5C3c3ccccc34)C2=O)=N1 chembl_34 5.0 5.0 [] [] [] gram-positive +KQKLKSFMOKHIPH-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nnc(S)[nH]2)cc1 chembl_34 3.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NMFWHHNKUVPQKB-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc(S(=O)(=O)c3ccccc3)cc2)[nH]1)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DLURPVCXNURFSD-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc(S(=O)(=O)c3ccccc3)cc2)[nH]1)c1ccc(Br)cc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FICSPENSGNLGOQ-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(C2=NN3C(c4ccccc4)=CSC3N2)cc1 chembl_34 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LWGPCMSKXJDSRD-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(C2=NN3C(c4ccc(Br)cc4)=CSC3N2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KLVAJJZYAQUZCJ-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2nnc(S)[nH]2)cc1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZDWKJCPKOBXYNN-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)[nH]1)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RYZFPMXNLOLDFT-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)[nH]1)c1ccc(Br)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NFSCYDUOIFMBSA-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)c1ccc(C2=NN3C(c4ccccc4)=CSC3N2)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BFWDNIWHEHFQME-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)c1ccc(C2=NN3C(c4ccc(Br)cc4)=CSC3N2)cc1 chembl_34 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KGSCYSGAMAZIIM-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc(S)[nH]2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DFNRDAOYVQYICV-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)[nH]1)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QFZRGIJDDSYVQU-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)[nH]1)c1ccc(Br)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZGLXMHDFQSWLJW-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(C2=NN3C(c4ccccc4)=CSC3N2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BYRBEOOAUCIYTO-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(C2=NN3C(c4ccc(Br)cc4)=CSC3N2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FGWWWUNZNJEQQX-UHFFFAOYSA-N COC(=O)C1(O)C(=O)C(C)=COc2oc3cccc(O)c3c(=O)c21 chembl_34 4.0 4.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +FQNCIZGCBWUVSG-XJCXAQTGSA-N CC(CCCCCC/C=C/c1ccccc1)C[C@@]1(C)CC[C@](O)(CC(=O)O)OO1 chembl_34 4.0 [] [] [] gram-positive +YSHAXSNVWDJIDZ-YEWCTYBBSA-N CC(CCCCCCCCc1ccccc1)C[C@@]1(C)C[C@@H](C)[C@@](C)(O)OO1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +FMKMRACZTYQJQI-KDEQXIHZSA-N C=C(C(=O)CC)[C@H]1[C@@]2(C)C=C(C)C[C@]1(C)C=C(C)[C@@H]2/C(C)=C\[C@@H]1C=CC(=O)C1 chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +CPOJICQVFYAMTH-QPMPJUHGSA-N NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +MMUQWBJAGJXNJN-BJFAFTAMSA-N NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCC1CC2CCC1C2 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GFRIHXLMTCPWCG-ITMZJIMRSA-N NC[C@H](Cc1ccc2ccccc2c1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WMZYYVQCXCJMOG-XRNNCTDBSA-N CC1CCC(CN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)CC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ZDLSTYMSTYRDRP-XJWBRJSDSA-N NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BVNSDTYUINCBIH-ZQWQDMLBSA-N NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCC1CCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WTPOPMHKBPZFOJ-YKKXUYLKSA-N NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCCC1CCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AUDYKPFGSWKLPA-YKKXUYLKSA-N NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCC1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LJIGJRZOFHQWAV-MFDNGWNGSA-N NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCCC1CCCCC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZJJKLXACXBERPE-QOVQZVPTSA-N c1ccc(C[C@H]2CNCCN2C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2CCN(CC34CC5CC(CC(C5)C3)C4)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +YWMSOSPOLKIGPV-GUFIDOBTSA-N S=C1NC[C@H](Cc2ccccc2)N1C[C@@H]1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC23CC4CC(CC(C4)C2)C3)C1=S chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +SQRFYAHLFNPMBL-GUFIDOBTSA-N N=C1NC[C@H](Cc2ccccc2)N1C[C@@H]1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC23CC4CC(CC(C4)C2)C3)C1=N chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +KFACEZJIBWZGJP-GHXAFPLYSA-N N=C1NC[C@H](Cc2ccccc2)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCCC2)C1=N chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +OCUVBNBZPYQEBS-MYHQZBQWSA-N N=C1NC[C@H](Cc2ccccc2)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XBKHTHKBQDTZPE-BSPWPFIMSA-N CCC(C)CN1C(=N)N([C@@H](Cc2ccccc2)CN2CCCC2CN2C(=N)NC[C@@H]2Cc2ccccc2)C[C@@H]1Cc1ccccc1 chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +RFAPAGLZKXSKCD-MYHQZBQWSA-N N=C1NC[C@H](Cc2ccccc2)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC2CCCC2)C1=N chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +JOVYDFKTLBYDPY-UAJNLFQBSA-N CCC(C)CCN1C(=N)N([C@@H](Cc2ccccc2)CN2CCCC2CN2C(=N)NC[C@@H]2Cc2ccccc2)C[C@@H]1Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SPJRZFQSMUVKQV-MYHQZBQWSA-N CC(C)CCCN1C(=N)N([C@@H](Cc2ccccc2)CN2CCCC2CN2C(=N)NC[C@@H]2Cc2ccccc2)C[C@@H]1Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KUDVDFLNDSQGSA-IPQKRARJSA-N N=C1NC[C@H](Cc2ccccc2)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CCC23CC4CC(CC(C4)C2)C3)C1=N chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +LYCUHTWTNUWGBE-OGEALWRSSA-N N=C1NC[C@H](Cc2ccccc2)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CCCCC2CCCCC2)C1=N chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XSVALKFJZFDBQU-GHXAFPLYSA-N N=C1NC[C@H](Cc2ccccc2)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CCC2CCCCC2)C1=N chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NCXFHUKVUFURNE-RCNWKLORSA-N N=C1NC[C@H](Cc2ccccc2)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CCC2CC3CCC2C3)C1=N chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +JHZJURYTPXLHHP-WMBPJKALSA-N CC(C)(C)C1CCC(CN2C(=N)N([C@@H](Cc3ccccc3)CN3CCCC3CN3C(=N)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)CC1 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +NOGQVMFPQFEQBQ-CZOQLUTRSA-N S=C1NC[C@H](Cc2ccccc2)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CC2CCCCC2)C1=S chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +JJYCGWVLRXDIGY-HBVGHVJKSA-N CC(C)[C@H]1CNC(=S)N1CC1CCCN1C[C@H](Cc1ccccc1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C1=S chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TYEBLFNJKDJXRW-GZVWQPCZSA-N CC(C)(C)C1CCC(CN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)CC1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +KWWCJRURKKATAA-NIAYELQZSA-N c1ccc(CCN2CCN([C@@H](CC3CCCCC3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CVBNFGPYXJHATR-PPDNLQAASA-N c1ccc(C[C@H]2CNCCN2CC2CCCN2C[C@H](Cc2ccccc2)N2CCN(CCCCC3CCCCC3)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ZJJKLXACXBERPE-ZSUPNREYSA-N c1ccc(C[C@H]2CNCCN2CC2CCCN2C[C@H](Cc2ccccc2)N2CCN(CC34CC5CC(CC(C5)C3)C4)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NLXXECMQCYUUPV-BOCLZGQASA-N c1ccc(C[C@H]2CNCCN2CC2CCCN2C[C@H](Cc2ccccc2)N2CCN(CCCC3CCCCC3)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RPVPKJYBNPYJTD-OGEALWRSSA-N CC(C)CCCN1CCN([C@@H](Cc2ccccc2)CN2CCCC2CN2CCNC[C@@H]2Cc2ccccc2)C[C@@H]1Cc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ITVPHDKXOSLPJK-BOCLZGQASA-N Brc1cccc(CCCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)c1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +FEDVYUAIZCBRJF-NIAYELQZSA-N FC(F)(F)c1cccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RRZUAODCVRIECZ-QFCFMUGPSA-N OCC(CN1CCN([C@@H](Cc2ccccc2)CN2CCCC2CN2CCNC[C@@H]2Cc2ccccc2)C[C@@H]1Cc1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RBDJNSDRHVXHEQ-GBJHJVEKSA-N Oc1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MWZXGDOQISFXHO-BOCLZGQASA-N Cc1cccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)c1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +JZFQJKDBQCGKKV-IIINLTSMSA-N c1ccc(CCN2CCN([C@H](Cc3ccc4ccccc4c3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZSBIPLKZQFBMTM-NIAYELQZSA-N Fc1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QAXALPWFTFJDCV-OGEALWRSSA-N Clc1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KKVYINJCGJEOEP-BHRVQQKUSA-N CC(C)[C@@H](CN1CCCC1CN1CCNC[C@@H]1Cc1ccccc1)N1CCN(CCc2ccccc2)[C@@H](Cc2ccccc2)C1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +UEWVHJPVOPAZTP-CRBUNUDWSA-N CCCC[C@@H](CN1CCCC1CN1CCNC[C@@H]1Cc1ccccc1)N1CCN(CCc2ccccc2)[C@@H](Cc2ccccc2)C1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +JZFQJKDBQCGKKV-VLMLVPANSA-N c1ccc(CCN2CCN([C@@H](Cc3ccc4ccccc4c3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YMSJLRDPJOYABB-BOCLZGQASA-N CCOc1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SEKRDMLFWCUXMY-GBJHJVEKSA-N CCCCCCCN1CCN([C@@H](Cc2ccccc2)CN2CCCC2CN2CCNC[C@@H]2Cc2ccccc2)C[C@@H]1Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SAMYOVMRQMPHLJ-YUWGOFTISA-N CCC(C)CCN1CCN([C@@H](Cc2ccccc2)CN2CCCC2CN2CCNC[C@@H]2Cc2ccccc2)C[C@@H]1Cc1ccccc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +YRFXXGIITCJCCV-IIAOZODUSA-N c1ccc(C[C@H]2CNCCN2CC2CCCN2C[C@H](Cc2ccccc2)N2CCN(CCc3ccc(-c4ccccc4)cc3)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QAWIEPBCQKFQRK-ZGWXAPOYSA-N CC(C)C[C@@H](CN1CCCC1CN1CCNC[C@@H]1Cc1ccccc1)N1CCN(CCc2ccccc2)[C@@H](Cc2ccccc2)C1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +DBKOXHTWVJHRHG-VPLDMRNKSA-N c1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@H]2CC2CCCCC2)cc1 chembl_34 5.0 ['Piperidine alkaloids', 'Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +KWWCJRURKKATAA-BIDMNKSXSA-N c1ccc(CCN2CCN([C@H](CC3CCCCC3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RHUAMYFMUXJNMH-BOCLZGQASA-N c1ccc(C[C@H]2CNCCN2CC2CCCN2C[C@H](Cc2ccccc2)N2CCN(CC3(c4ccccc4)CC3)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YCPUQJWPWMUTCY-NIAYELQZSA-N Cc1ccc(CN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WBTDCKNSSHHCTI-LBOWEFJUSA-N CC(CCN1CCN([C@@H](Cc2ccccc2)CN2CCCC2CN2CCNC[C@@H]2Cc2ccccc2)C[C@@H]1Cc1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BOAPHGYLZRIUAU-NUXDRAPDSA-N c1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ISSHLYFCYAEJGJ-MBZWQQKDSA-N c1ccc(C[C@H]2CNCCN2CC2CCCN2C[C@H](Cc2ccccc2)N2CCN(CCC3CC4CCC3C4)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +DBKOXHTWVJHRHG-NIAYELQZSA-N c1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2CC2CCCCC2)cc1 chembl_34 5.0 ['Piperidine alkaloids', 'Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +GNBNJHANHQQZGE-NIAYELQZSA-N Fc1cccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GDVQOOBHZWQMOU-MAQHZMGXSA-N CCC(C)CN1CCN([C@@H](Cc2ccccc2)CN2CCCC2CN2CCNC[C@@H]2Cc2ccccc2)C[C@@H]1Cc1ccccc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CBAKBHRYFQVKSI-GBJHJVEKSA-N c1ccc(C[C@H]2CNCCN2CC2CCCN2C[C@H](Cc2ccccc2)N2CCN(CC3CCCCC3)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +UDLVELMITGUBJQ-NIAYELQZSA-N c1ccc(C[C@H]2CNCCN2CC2CCCN2C[C@H](Cc2ccccc2)N2CCN(CCC3CCCCC3)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +MXCOWSXQANWUDZ-NIAYELQZSA-N c1ccc(C[C@H]2CNCCN2CC2CCCN2C[C@H](Cc2ccccc2)N2CCN(CCCC3CCCC3)[C@@H](Cc3ccccc3)C2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CETGQHZGKFRRDH-NIAYELQZSA-N COc1cccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZRTQEPDICURSRR-NIAYELQZSA-N COc1ccc(CCN2CCN([C@@H](Cc3ccccc3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NIKHGUQULKYIGE-JSQCUCEHSA-N C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 chembl_34 4.0 4.0 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +VCCKBMBRVGBEIV-UFUZVNNQSA-N C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H](C3=O)[C@@H]12 chembl_34 4.0 4.0 4.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KXRIJKYODUQSSO-XAKDGQKMSA-N C=C1C[C@]2(C(=O)O)C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C(=O)O chembl_34 4.0 4.0 4.0 ['Gibberellins'] ['Diterpenoids'] ['Terpenoids'] fungi +PKNRJGAFIWZODZ-UHFFFAOYSA-N C=CCCC#CC#CC#CCCCCCCCC(=O)OC chembl_34 4.0 5.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +PNMPARWIIBHFCP-UXHICEINSA-N C=CCCC#CC#CC#CCCCCCC[C@@H]1C[C@@H](CO)OC1=O chembl_34 4.0 4.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +SIHBCONZMCURTQ-UBGMWTFPSA-N C=CCCC#CC#CC#C/C=C/CCCC[C@@H]1C[C@@H](CO)OC1=O chembl_34 4.0 5.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +YIVCQELKILVAIO-JWGURIENSA-N Cc1c(C(=O)NN/C=C(\NNC(=O)c2oc3ccccc3c2C)c2ccccc2)oc2ccccc12 chembl_34 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AKYFJTRMYYHEJM-JCMHNJIXSA-N Cc1c(C(=O)NN/C=C(\NNC(=O)c2oc3ccccc3c2C)c2ccc(Cl)cc2)oc2ccccc12 chembl_34 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KSPDFYSZJBXTAN-UHFFFAOYSA-N Cc1c(-c2cc(N)n(-c3ccccc3)n2)oc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FDLVSZCSDARVPZ-NTEUORMPSA-N Cc1c(C(=O)/C(C#N)=N/O)oc2ccccc12 chembl_34 4.0 gram-positive +PWXWPDHKVMFLBQ-CJLVFECKSA-N Cc1ccc(N/N=C(\C#N)C(=O)c2oc3ccccc3c2C)cc1 chembl_34 4.0 fungi +OFCQKEMNNMPCJL-PXLXIMEGSA-N Cc1c(C(=O)/C(C#N)=N/Nc2ccc(Cl)cc2)oc2ccccc12 chembl_34 4.0 fungi +FHCMBVCEJQGPSR-PKNBQFBNSA-N CCO/C=C(\C#N)C(=O)c1oc2ccccc2c1C chembl_34 4.0 fungi +PZMFKYAEYAQHLS-UHFFFAOYSA-N Cc1c(-c2n[nH]cc2C#N)oc2ccccc12 chembl_34 4.0 fungi +NBPGHOCFHGXJCN-UHFFFAOYSA-N Cc1c(C(=O)NNC(=O)c2oc3ccccc3c2C)oc2ccccc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +CYUSSVGNTOTYNH-UHFFFAOYSA-N Cc1c(C(=O)Nc2ccccc2C(=O)O)oc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PGFJCINGPAVRJX-UHFFFAOYSA-N Cc1c(-c2nc3ccccc3c(=O)o2)oc2ccccc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GRJLKDCRKHDXSZ-UHFFFAOYSA-N CC(C)=CC(=O)c1c(O)cc2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2 chembl_34 5.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +PUEFUDXEJILTLF-YKUOLAPFSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(CNCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 4.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] fungi +KIRTZIYCTWGTLM-DXDKVKBQSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@](O)(CNCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] fungi +QOEVCWFWDVYTLJ-BABHDUFESA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(CN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 4.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ZPXFYPFXAYKHIG-SRJCIEHLSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@](O)(CN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ADPBTBPPIIKLEH-UHFFFAOYSA-N COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SRAOLIZIJYDHTE-UHFFFAOYSA-N O=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)OC(C(=O)O)C3O chembl_34 4.0 ['Bisnaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +XVJPOZBUOYPLTL-UHFFFAOYSA-N O=C1C=Cc2c3c4c(c(O)ccc4c4ccc(O)c1c24)OC(O)(C(=O)O)C3 chembl_34 4.0 ['Bisnaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +XTMWVOYEFHWDDN-UHFFFAOYSA-N CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1 chembl_34 4.0 4.0 gram-positive +SUPIQLIJMZTXPT-UHFFFAOYSA-N CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(Cl)c1 chembl_34 4.0 4.0 gram-positive +HZGLSRRJJPBBEW-UHFFFAOYSA-N CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)cc1 chembl_34 4.0 4.0 gram-positive +HPFBLDVLKFCLND-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 chembl_34 4.0 gram-negative +VEQGLLBDKJRYDE-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 gram-positive +NAXHNBPBWXDTRM-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +WDYBCSVEZBEZHB-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(Cl)cc1 chembl_34 4.0 4.0 gram-positive +XKZTXDZEEIGENV-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(O)c1 chembl_34 4.0 gram-negative +MYKDSCSTFOVSPC-UHFFFAOYSA-N CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(O)c1 chembl_34 4.0 gram-negative +GJKJZOUBSZMRDZ-UHFFFAOYSA-N Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 chembl_34 4.0 gram-negative +VFWGRJZIKURBTO-WPESQJOVSA-N CC(=N\NC(=O)c1oc2ccccc2c1C)/C(=N/Nc1ccc([N+](=O)[O-])cc1)N1CCCCC1 chembl_34 4.0 4.5 fungi +CAFCJNRLHXPRGN-UHFFFAOYSA-N O=c1c2cc([N+](=O)[O-])ccc2nc(S)n1Cc1ccccc1 chembl_34 5.0 gram-positive +HHRQZGJEWNQLIV-UHFFFAOYSA-N Cc1ccc2nc(S)n(Cc3ccccc3)c(=O)c2c1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DOKQVPCDBUOOHH-UHFFFAOYSA-N Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 chembl_34 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SKIVFJLNDNKQPD-UHFFFAOYSA-N CC(=O)NS(=O)(=O)c1ccc(N)cc1 chembl_34, spark 6.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IOCLXLBMQHJBJH-UHFFFAOYSA-N Cc1ccc2nc(SCCC(O)O)n(Cc3ccccc3)c(=O)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NGAFJMHSRZJHJR-UHFFFAOYSA-N O=c1c2cc([N+](=O)[O-])ccc2nc(SCCC(O)O)n1Cc1ccccc1 chembl_34 5.5 gram-positive +LLPOFJPOBNBWCP-SDNWHVSQSA-N O=c1c2cc([N+](=O)[O-])ccc2n(C(O)/C=C/c2ccccc2)c(=S)n1Cc1ccccc1 chembl_34 5.0 5.0 gram-positive +YTGKMTUROACZQB-DTQAZKPQSA-N C=CCSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LCLSYSQRYKIUKX-AYKLPDECSA-N CSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NIJWKWFNQMAKSU-NTEUORMPSA-N C=CCSc1nc2ccc(NC/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AYQUKNLJWGWCFH-ZIOPAAQOSA-N C=CCSc1nc2ccc(N(C/C=C/c3ccccc3)C/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FJEPFGCCGHQIFP-FYWRMAATSA-N Cc1ccc2c(c1)c(=O)n(Cc1ccccc1)c(=S)n2C(O)/C=C/c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +UJTJPYNUXZZGBO-KPKJPENVSA-N O=c1c2cc([N+](=O)[O-])ccc2nc(SC/C=C/c2ccccc2)n1Cc1ccccc1 chembl_34 5.0 gram-negative +XLPYZVKSRJZTGS-UHFFFAOYSA-N CCSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1 chembl_34 5.0 gram-negative +UEOHXGKOYJTTQK-UHFFFAOYSA-N O=C1C=CC(=C(c2ccccc2)c2c(-c3ccc(O)cc3)ccc(CO)c2C#Cc2ccc(O)cc2)C=C1 chembl_34 5.0 gram-positive +JOEMXJKVASNPSW-UHFFFAOYSA-N O=C1C=CC(=C(c2ccccc2)c2c(C#Cc3ccc(O)cc3)cccc2-c2ccc(O)cc2)C=C1 chembl_34 5.0 gram-positive +HNNJWBQSRKGCFY-UHFFFAOYSA-N Cc1ccc(-c2ccc(O)cc2)c(C(=C2C=CC(=O)C=C2)c2ccccc2)c1C#Cc1ccc(O)cc1 chembl_34 6.0 ['Selaginellins'] ['Fluorenes'] ['Shikimates and Phenylpropanoids'] gram-positive +OFGXCDZPTFOWFD-GBSVDFAJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cccc(OC)c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MVTVYXVVBJGLSG-CJXGPAOQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc(OC)c(OC)c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OBTIZXWCSALLOO-HLVYHBJXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cccnc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RWZYKZIZHGSMTE-DUVXICHHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KWGMQEMTYCWYGY-SNNJRXDLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncnc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FFTZPAZBFOBNRE-JWICBIKGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc(OC)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FMNLZFDOJVFEHU-VWURNVIHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cccs2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UKGHMIPPOBDHJR-GJLIENPTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MQSAZWWMSMBLCK-ZXZHSSMISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3[nH]ccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MBBULXZXXFTHLL-GBQWDCDXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3c(c2)CCC3=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LOOHKLKZFUFGCE-UQMOIRBISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cccc(C3OCCO3)c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GQYYKKQMMZDHRY-KIQJLYRTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3c(c2)OCO3)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MYDPILOKDHVUKV-VCHYOVAHSA-N C/C(=N\NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 chembl_34 6.0 acid-fast +HJUAXONORQEWDL-VXLYETTFSA-N C/C(=N\NC(=S)Nc1ccc(I)cc1)c1ccc(Br)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WBKVLVUWNJMDCC-HYARGMPZSA-N C/C(=N\NC(=S)NN1CCN(c2ccccc2Cl)CC1)c1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BQPCHQAPGCIGGI-YBFXNURJSA-N COc1ccc(NC(=S)N/N=C(\C)c2ccc(Br)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QCTAPRZVQIYQNN-AWQFTUOYSA-N C/C(=N\NC(=S)Nc1cccc(Cl)c1Cl)c1ccc(Br)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HCXJBGXUHXSLFQ-WOJGMQOQSA-N COc1ccc(NNC(=S)N/N=C(\C)c2ccc(Br)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZHFMLSMBBDPYMI-VXLYETTFSA-N C/C(=N\NC(=S)Nc1ccccc1F)c1ccc(Br)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WKKBXDQZNQZQAV-VXLYETTFSA-N C/C(=N\NC(=S)Nc1ccc(Br)cc1)c1ccc(Br)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WRRRRIIMKBOTNY-LFVJCYFKSA-N CC(=O)C1(c2ccccc2)CCN(NC(=S)N/N=C(\C)c2ccc(Br)cc2)CC1 chembl_34 6.0 [] [] [] acid-fast +FUBGRPOCDLDNSX-YBFXNURJSA-N C/C(=N\NC(=S)Nc1cc(C)ccn1)c1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MIGGVBGZRGZFTC-LDADJPATSA-N C/C(=N\NC(=S)NNc1ccc(C)cc1)c1ccc(Br)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DINXRJAKEPENON-VCHYOVAHSA-N C/C(=N\NC(=S)NNC(=O)c1cccnc1)c1ccc(Br)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PAJQZXISCGECET-WOJGMQOQSA-N C/C(=N\NC(=S)Nc1cc(C)ccn1)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +HPRDCGFMQQXNPH-VCHYOVAHSA-N C/C(=N\NC(=S)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +ALWGERQHPXVNOP-UHFFFAOYSA-N CC1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23CC4CC(OC4(c4ccccc4)C2)C31 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VZGLOFUHBUILJF-ANCYNBGZSA-N C[C@@H]1C2OC3(C)CC4(C=CC(=O)C(C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)C24)CC13 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CSGHUZOLLVSVKK-QFMFJHIJSA-N CC12CC34C=CC(=O)C(C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)C3C(O1)[C@@H](Br)C2C4 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LXUOSZDIZYNUEN-QFMFJHIJSA-N CC12CC34C=CC(=O)C(C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)C3C(O1)[C@@H](Cl)C2C4 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZQWQCYDSOHHMEG-UHFFFAOYSA-N CC1=CC(=O)C(C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C2C3CC4CC12CC4(C)O3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JVOUDHLDBHOVCL-UHFFFAOYSA-N CC12CC34CC1CC(O2)C3C(C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C=C4c1ccccc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SGQQNROHBKHYSV-CZTJRLMLSA-N C[C@@H]1C2OC3(C)CC4(CC13)C(c1ccccc1)=CC(=O)C(C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C24 chembl_34 5.5 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YHIUWFJVRWDYJN-UHFFFAOYSA-N Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +YSVXNPBDLKQIIM-UHFFFAOYSA-N Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccccc1)c(C)[n+]2[O-] chembl_34 5.0 acid-fast +COOFJEFOBPIARY-UHFFFAOYSA-N COc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccccc1)c(C)[n+]2[O-] chembl_34 5.0 acid-fast +YTUPERIYDOCNCT-UHFFFAOYSA-N Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] chembl_34 6.0 acid-fast +SIWCWSFEUFMVIL-UHFFFAOYSA-N Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] chembl_34 6.0 acid-fast +IJXXGWSYQSIGEA-UHFFFAOYSA-N Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +WHWSRQFFMZUIGB-UHFFFAOYSA-N Cc1c(C(=O)NCc2ccccc2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] chembl_34 6.0 acid-fast +USZAQIGSUPUNKI-UHFFFAOYSA-N COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +NNXQPSZNVVACMD-UHFFFAOYSA-N COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(C)cc3[n+]2[O-])cc1 chembl_34 5.0 acid-fast +LUAIEKVIQHKLOS-UHFFFAOYSA-N COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(OC)cc3[n+]2[O-])cc1 chembl_34 5.0 acid-fast +RGYCNWFNRQTJMA-UHFFFAOYSA-N COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(F)cc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +DFMKJCWZCAPMDC-UHFFFAOYSA-N COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +DMWVJIKGEXPLIZ-UHFFFAOYSA-N COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3ccc(C(F)(F)F)cc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +VMOMXHJBKROJBT-UHFFFAOYSA-N Cc1c(C(=O)NCCc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +CJDWWVNMHWXPHU-UHFFFAOYSA-N Cc1ccc2c(c1)[n+]([O-])c(C(=O)NCCc1ccccc1)c(C)[n+]2[O-] chembl_34 5.0 acid-fast +BQFLYKRAYFIQDU-UHFFFAOYSA-N Cc1cc2c(cc1C)[n+]([O-])c(C(=O)NCCc1ccccc1)c(C)[n+]2[O-] chembl_34 5.0 acid-fast +ISUNCPVQXDQEBD-UHFFFAOYSA-N COc1ccc2c(c1)[n+]([O-])c(C(=O)NCCc1ccccc1)c(C)[n+]2[O-] chembl_34 5.0 acid-fast +YOKLSMHMQMRFBS-UHFFFAOYSA-N Cc1c(C(=O)NCCc2ccccc2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] chembl_34 6.0 acid-fast +XAIIWVCFNVQRHX-UHFFFAOYSA-N Cc1c(C(=O)NCCc2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +XXBINTRRDZMCFP-UHFFFAOYSA-N Cc1c(C(=O)NCCc2ccccc2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] chembl_34 6.0 acid-fast +FCAHWXRRFFTHQV-UHFFFAOYSA-N COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 chembl_34 5.0 acid-fast +JVSWXMINRRJGHL-UHFFFAOYSA-N COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3ccc(C)cc3[n+]2[O-])cc1 chembl_34 5.0 acid-fast +NWKVAYNRUFFBTN-UHFFFAOYSA-N COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3ccc(OC)cc3[n+]2[O-])cc1 chembl_34 5.0 acid-fast +JWSICZNOFXPVJV-UHFFFAOYSA-N COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +QBZCEPHXUQKXJZ-UHFFFAOYSA-N COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +JHOHDLRXWCUFNJ-UHFFFAOYSA-N COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3ccc(C(F)(F)F)cc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +VFSGNEVXOSHPOE-AWQFTUOYSA-N CC(CNC(=O)c1ccccc1O)/N=C/c1cc(Cl)cc(Cl)c1O chembl_34, spark 6.0 6.25 [] [] [] gram-negative +OLNACHNTAAIJTN-KEBDBYFISA-N Cc1ccc(C(=O)NCC(C)/N=C/c2cc(I)ccc2O)c(O)c1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +TVERYEMBOPLRPG-VXLYETTFSA-N CC(CNC(=O)c1ccccc1O)/N=C/c1cc(I)ccc1O chembl_34, spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +ZIICSDUYCWNLGJ-ZVBGSRNCSA-N Cc1ccc(C(=O)NCC(C)/N=C/c2cc(Cl)cc(Cl)c2O)c(O)c1 chembl_34, spark 5.5 5.5 [] [] [] gram-positive +UAMFJBHNQCJIOH-AWQFTUOYSA-N CC(CNC(=O)c1ccccc1O)/N=C/c1cc(I)cc(I)c1O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AHXIYODCAXTIKX-AWQFTUOYSA-N CC(CNC(=O)c1ccccc1O)/N=C/c1cc(Br)cc(Br)c1O chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +VKLHCNGBBILUBV-YDZHTSKRSA-N Cc1ccc(C(=O)NCC(C)/N=C/c2c(O)ccc3ccccc23)c(O)c1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +MJWZGZVGZZAVJN-ZVBGSRNCSA-N Cc1ccc(C(=O)NCC(C)/N=C/c2cc(Br)cc(Br)c2O)c(O)c1 chembl_34, spark 6.0 5.75 [] [] ['Alkaloids'] gram-positive +CAPPTMHUXWZPFH-VXLYETTFSA-N CC(CNC(=O)c1ccccc1O)/N=C/c1cc(Cl)ccc1O chembl_34, spark 5.75 [] [] ['Alkaloids'] gram-negative +NRYMQYDOTUJFLG-XJSVPCIWSA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cnc5ccccc5c4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ODSDKUYWUXWOHR-SCXDFXATSA-N CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cnc5ccccc5c4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SDPOSNNYECTMMW-SCXDFXATSA-N CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/c2cnc3ccccc3c2)CCCN(C)C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC)[C@@H](OC(=O)NC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CXGOMTUZVBZKEV-CAORXZJBSA-N CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/c2cnc3ccccc3c2)CCCN(C)C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC)[C@@H](OC(=O)NC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HSFDLTBZLKLDEZ-XJSVPCIWSA-N CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/c2cnc3ccccc3c2)CCCN(C)C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC)[C@@H](OC(=O)N(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OBHIODUQICBVSX-JALQHENQSA-N CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/c2cnc3ccccc3c2)CCCN(C)C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC)[C@@H](OC(=O)NCCO)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZCFLQUSTIXUOOE-ZDPAJXAOSA-N CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/c2cnc3ccccc3c2)CCCN(C)C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BYNSVBFBGSTWER-VSWXSIAMSA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4ccc5ccccc5c4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +CUDPFDXJVNIPFE-GHSXJYGASA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4ccnc5ccccc45)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FFJFRYGIRCYOGN-IXVFVWGCSA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cncc5ccccc45)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GZKAZAPEPVQFEO-NOZUNXAQSA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cccnc4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DYXFETWAAQIMTB-IUIYGVRVSA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4ccc(N)nc4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AIEMQOGVGCFYKF-ZPWHOJEUSA-N CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/c2ccc3ccccc3c2)CCCN(C)C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MYJDYEBBGDNRDC-NMNVXFQYSA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cnc5ccccc5c4)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SESKHADUDDIQKQ-JJRICZHCSA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cncc5ccccc45)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WXOOJRAIENQFMN-HLGMBIPVSA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4ccc(N)nc4)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ACLLBLVWUQYSAG-SSZJXNSISA-N CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C/C=C/c4cnc(N)c5ccccc45)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 7.5 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VYWWNRMSAPEJLS-MDWYKHENSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)OC(=O)CC chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LCJNOSKMKNIUBR-AFDWVQTQSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CHFPPYUGLLNMCZ-BPXIDHFOSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DEIOBLABGHPBIK-RGJAGTNNSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VGWWIKPQNWVFLM-SZBXYEBXSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ADTVPDDVHLJFHN-VMJXUDJISA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NJBBEORIEYIJKW-WZBNAXRXSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CC=C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UESPQKKTIOBZRZ-UFMRVQJWSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WDYUVKZSGZCPCR-LPWZYLLNSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KRMRSRKDGWOCTA-AKSFZBTOSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCC)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LCJNOSKMKNIUBR-UWQXJYGBSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UZIOQURVHWGRSR-RGJAGTNNSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UTISTGIWXPTRHB-KBXWABSISA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JAFOCZPQOFULJG-KVGBAKDCSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NXOMBGUTWNXWEO-SYUCMZJMSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UTTXBFSDODQKSM-KILLSJJASA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ABRSBFPZGGVSQW-KILLSJJASA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZHVBKODCORJYIJ-GZAVGBONSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SLDYKMKCEDUBPO-CTTHZNEDSA-N CNC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.Cl.Cl chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VEYIRRTZFJDHMV-CTTHZNEDSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KJKVUIMSIYJLJY-RBVZGLMVSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KJKVUIMSIYJLJY-FXDWOUHGSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NLCNBJWHWCWDIZ-CTTHZNEDSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2cccc3ccccc23)ccc2ccccc12.Cl.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QRSLXQHNRZYRPI-DFBWBVOQSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)ccc2ccccc12.Cl.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZKIVKVPWSFCIIF-KILLSJJASA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DIUSVQCOECGDPK-KILLSJJASA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZABYMHDZVRYGHQ-XIFFEERXSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)NCC(=O)NCC(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)ccc2ccccc12 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MXIKRMOBKLPOAG-JSSVAETHSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=N)N)C(=O)OCc2ccccc2)ccc2ccccc12.Cl chembl_34 4.0 [] [] [] gram-positive +VLZHGVBGVPDWHV-MGDILKBHSA-N C=CCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)OCc2ccccc2)ccc2ccccc12.Cl chembl_34 4.0 [] [] [] gram-positive +SINJZCNZEBJUKD-RGJAGTNNSA-N CC(C)CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OTNMKQJRSRXMNO-DLRXEHKDSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)c2ncc(Cc3ccccc3)o2)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HLSKFSLZOVVTON-KEBDBYFISA-N Cc1ccc(C(=O)NCC(C)/N=C/c2cc(F)ccc2O)c(O)c1 chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +FYIPKJHNWFVEIR-FXQWNPMTSA-N NC(=O)NC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)C[C@H](O)[C@H](N)CO)C(N)=O chembl_34 5.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +PNAZDWJMYGFNNJ-NAXDPANMSA-N C[C@@]1(O)C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-negative +FHLUNOXZZMCXBM-GFZIYMICSA-N C=C1[C@H]2CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]3C2)[C@H]1O chembl_34 5.0 4.5 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UPOQXKPJCTYOQZ-QHKPHWDESA-N C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2[C@@H](O)[C@@H]1CC3 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-negative +GENGXRCPLDUPFQ-OMWLLSHESA-N CCC(C)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BYLXAUFDAKQGAQ-VVDVHXLVSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCCNC(N)[N+](=O)[O-])NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 gram-negative +SZDYVMKLISULKZ-VNVZGTSJSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CS)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XYVHWMBRSFKSIC-HFENZBBCSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCCNC(=N)N)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 6.0 4.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XOZZVFPYSDRHJY-PNOOITGMSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@H](N)CCSC)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NVBUVEOONGXNGM-XZPFJBOXSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)Cc2ccc(O)cc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IFMUKIJQHMHUEU-UGTYUTJWSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)C(N)CCCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DGLJNABWAXSHEZ-BMDFICIHSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)CO)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ANGADYTZZJBMLL-OWAFBYBWSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)CNCCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YNHXDUZNKIBQEU-RUDZPDEXSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)C(Cl)Cl)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RNCUYYIYUGGFPC-JPWJZHLFSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(N)CCCCCCC)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CXQPYVRIDFHHEY-BMDFICIHSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)CCl)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CYPLCWPONZFODG-JBKNAYORSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCCCCCC(C)CC)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HYUUOOPPPCEVHJ-POAYORTASA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AIZULZQHDQJUFY-VJXHVCSASA-N CCCNCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)CC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VVKRKEVJQSKYMP-ACUOZSDDSA-N CCC(C)CCCCC(=O)N[C@@H](CCNC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 7.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DZGMNFBETMPVAO-RLNCLVHMSA-N CCNCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)CC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SOMKTXOZKRBPRU-HYCXPLATSA-N CCC(C)CCCCC(=O)N[C@@H](CCNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CLZBVQMZHIIZAQ-NMCUKJGVSA-N CCC(C)CCCCC(=O)N[C@@H](CCNC(=O)C(N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FFEBWPFUUTXQRO-VJXHVCSASA-N CCCNCC[C@H](NC(=O)CCCCC(C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ARYLEEGHYGSCQB-QZGUMXARSA-N CCC(C)CCCCC(=O)N[C@@H](CCNC(=O)C(N)CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GQDGTXDVDBIYQE-RLNCLVHMSA-N CCNCC[C@H](NC(=O)CCCCC(C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MMIQUVHSNXWROX-YKCLMKTQSA-N CCC(C)CCCCC(=O)N[C@@H](CC/N=C/c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC/N=C/c2ccccc2)NC(=O)[C@H](CC/N=C/c2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC/N=C/c2ccccc2)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VXERGGTXLXRFGN-RCLGWKJNSA-N CCC(C)CCCCC(=O)N[C@@H](CCNCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCc2ccccc2)NC(=O)[C@H](CCNCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCc2ccccc2)NC1=O)[C@@H](C)O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PNOXKMZNABTCBN-DFNFJVMDSA-N CCC(C)CCCCC(=O)N[C@@H](CCNCc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC(=O)[C@H](CCNCc2cccc(O)c2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC1=O)[C@@H](C)O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XKIFBFFFVSBEOD-PVEJKQDVSA-N CCC(C)CCCCC(=O)N[C@@H](CC/N=C/c1ccc(O)c(OC)c1)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC/N=C/c2ccc(O)c(OC)c2)NC(=O)[C@H](CC/N=C/c2ccc(O)c(OC)c2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC/N=C/c2ccc(O)c(OC)c2)NC1=O)[C@@H](C)O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NZIABGQKZZYFQU-YWFQSVAGSA-N CCC(C)CCCCC(=O)N[C@@H](CC/N=C/c1ccc(N(C)C)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC/N=C/c2ccc(N(C)C)cc2)NC(=O)[C@H](CC/N=C/c2ccc(N(C)C)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC/N=C/c2ccc(N(C)C)cc2)NC1=O)[C@@H](C)O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YKWJBTSORPZWKY-KUQUSWRFSA-N CCC(C)CCCCC(=O)N[C@@H](CCNCc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNCc2ccc(O)cc2)NC1=O)[C@@H](C)O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CJJBDJZQEZZFRM-JSMDQEBASA-N CCC(C)CCCCC(=O)N[C@@H](CCNCc1ccc(O)c(OC)c1)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCNCc2ccc(O)c(O)c2)NC(=O)[C@H](CCNCc2ccc(O)c(OC)c2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNCc2ccc(O)c(OC)c2)NC1=O)[C@@H](C)O chembl_34 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HTXNAQDLTNSXRJ-KGVIKVCISA-N CCC(C)CCCCC(=O)N[C@@H](CC/N=C/c1ccc(N(C)C)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CC/N=C/c1ccc(N(C)C)cc1)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC/N=C/c2ccc(N(C)C)cc2)NC(=O)[C@H](CC/N=C/c2ccc(N(C)C)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC/N=C\c2ccc(N(C)C)cc2)NC1=O)[C@@H](C)O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NKICAPMYMSYMHQ-UKVVJWSXSA-N CCC(C)CCCCC(=O)N[C@@H](CCNCc1ccc(C(C)C)cc1)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCNCc2ccc(C(C)C)cc2)NC(=O)[C@H](CCNCc2ccc(C(C)C)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNCc2ccc(C(C)C)cc2)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AFPNPHRJIJVTOG-YMECFFOESA-N CCC(C)CCCCC(=O)N[C@@H](CC/N=C/c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC/N=C/c2ccccc2)NC(=O)[C@H](CC/N=C/c2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC/N=C/c2ccccc2)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DANMPZGBKJGHNJ-RXZFVNFCSA-N CCC(C)CCCCC(=O)N[C@@H](CC/N=C/c1ccc(O)c(OC)c1)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC/N=C/c2ccc(O)c(OC)c2)NC(=O)[C@H](CC/N=C/c2ccc(O)c(OC)c2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC/N=C/c2ccc(O)c(OC)c2)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UCBXDMNJGGWKGC-YJVJTZGDSA-N CCC(C)CCCCC(=O)N[C@@H](CC/N=C/c1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC/N=C/c2ccc(O)cc2)NC(=O)[C@H](CC/N=C/c2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC/N=C/c2ccc(O)cc2)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WLTRWRVXLSKWNR-MUQUGGNUSA-N CCC(C)CCCCC(=O)N[C@@H](CCNCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCc2ccccc2)NC(=O)[C@H](CCNCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNCc2ccccc2)NC1=O)[C@@H](C)O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OUQOWKSMFKSLKD-YQYZIXKTSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](NC(=O)[C@H](CCN)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)O)CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JZUFMVYLRQVGDE-FYRBRMNDSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)O)CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SFXYBTHDMRRETQ-XKGYVTCHSA-N CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IBXMIMUNGWUQJT-AGDVUORESA-N CCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ILHKBINXWGGPDR-NXTRZWRSSA-N CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CVTGBDVOVINZOW-RUNNZHGISA-N CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)CCCCNC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 3.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DTWYRTAFMVSDAX-CSXXZGCNSA-N CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XXXMOQXXRDDVSF-JQHLCEPXSA-N CCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZZWXCBJUOUMGOE-KGQMXDIQSA-N CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SFARQFFURQYDNN-WYGKXJJLSA-N CCC(C)CCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WALMMPQHGXXOMP-NTGYRNAXSA-N CCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SWHVBVIIDMDVKK-AHCJXOPXSA-N CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SIWNZDOMQOURDM-DMSHESAGSA-N CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GPDBBGZATSQJRQ-RBUCIAPWSA-N CCC(C)CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CVNHFOUVEGRQHN-MKLLRENYSA-N CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JGIUTNRISAHFMI-VFHLTMTRSA-N CCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QZNCNTXZDCENMY-APEVTJLBSA-N CC(C)CCCCCC(O)CC(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RRMXBOKQCSEAJW-JUJWPLKNSA-N CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KNIWPHSUTGNZST-SSWRVQTPSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CQLCVUOURZVYSE-PMXCNUABSA-N CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IUWDSRKINGXDBO-FLPPFTRPSA-N CCC(C)CCCCCOC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)[C@@H](C)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +YKTNDQBFMCUHNQ-ICLDQJDWSA-N CCC(C)CCCCCOC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)[C@@H](C)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +BPSZDYHZKIOBML-JJXQYOENSA-N CC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OBMLPGPUZRCJBZ-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(Cl)ccc3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +GUXJYPORROSEQF-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +JWQRFJADKWVJFY-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(Cl)cc(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DNJGQNQXJCHPIQ-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(Cl)cc(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZMEKGJVRFLJHIZ-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(Cl)c(C)cc3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +UXHHKXYSALSGGQ-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(Cl)c(C)c(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +MYQQGYNRKVLQJF-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(Cl)c(C)c(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +CQNPJVINSHOTME-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3ccc(N)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SVVUNLFUSYOOOL-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3ccc(OC)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +CIQFMXOTHKPBER-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(C)cc(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +XEMDKWBGKBXSNA-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(C)cc(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +MBDFTWJODKJPOA-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(C)ccc3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HKFLMEHDGGIIFI-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3ccccc3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +BTMCZKWBVKBOBN-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(Br)cc(Br)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BVGALQMLUSUUCD-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(Cl)cc(Cl)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HYESARUNQJFKIA-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2CC(c3cc(I)cc(I)c3O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)[nH]1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZSCVANMNYBHSKN-UHFFFAOYSA-N CC(C)C(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1 chembl_34, spark 4.5 3.0 4.0 [] [] ['Alkaloids'] gram-positive +ALZUXFKJSZOYNO-UHFFFAOYSA-N CCCC(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1 chembl_34, spark 4.5 3.0 4.0 [] [] ['Alkaloids'] gram-positive +LZAPWECEDDBSNW-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc2ccccc2c1)c1ccccc1 chembl_34, spark 4.5 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LNDQSPQXCFOVRM-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc2ccccc2c1)c1ccc(Cl)cc1 chembl_34, spark 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +VUILLTUFDCZRRJ-UHFFFAOYSA-N Oc1c(C(O)Cn2ccnc2)ccc2ccccc12 chembl_34, spark 3.5 3.0 3.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +GSNXSYUPLAXDSF-UHFFFAOYSA-N CC(C)CC(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1 chembl_34, spark 4.5 3.0 4.0 [] [] ['Alkaloids'] gram-positive +UELLYDDCZGLDBP-UHFFFAOYSA-N CCCC(CCC)C(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1 chembl_34, spark 5.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +LBRIMQWMLQYWPX-UHFFFAOYSA-N CCCCC(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1 chembl_34, spark 4.5 3.0 4.0 [] [] ['Alkaloids'] gram-positive +URUZRWWUNMDYQG-UHFFFAOYSA-N O=C(Cn1ccnc1)c1ccc2ccccc2c1O chembl_34, spark 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +FMUYOSUHKHSLDN-UHFFFAOYSA-N CC(C)(C)OC(=O)NCCCC(=O)OC(Cn1ccnc1)c1ccc2ccccc2c1 chembl_34, spark 4.5 3.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +CELMPJGRISMDOH-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2cc([N+](=O)[O-])ccc2s1)c1ccc([N+](=O)[O-])cc1 chembl_34, spark 4.0 4.25 5.0 fungi +HRTGDZLJXMKUKC-UHFFFAOYSA-N Nc1ccc2sc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3)nc2c1 chembl_34, spark 4.0 5.0 4.0 gram-negative +IXIHJBRQCPWVRD-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2ccccc2s1)c1cccs1 chembl_34, spark 4.0 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KJRFBNCIZVXXJL-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2cc([N+](=O)[O-])ccc2s1)c1cccs1 chembl_34, spark 5.0 5.0 5.0 fungi +JUMPKOAESJWGHT-UHFFFAOYSA-N Nc1ccc2sc(NC(=S)NC(=O)c3cccs3)nc2c1 chembl_34, spark 4.75 5.0 [] [] ['Alkaloids'] fungi +UFLOXGWBQBHPNB-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2cc(Br)ccc2s1)c1cccs1 chembl_34, spark 4.75 [] [] ['Alkaloids'] gram-negative +CBLSQVQCBSOMQZ-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2cc([N+](=O)[O-])ccc2s1)c1ccccc1 chembl_34, spark 5.0 5.0 4.0 gram-positive +FWNVEIAZSYQXIX-UHFFFAOYSA-N Nc1ccc2sc(NC(=S)NC(=O)c3ccccc3)nc2c1 chembl_34, spark 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZDIKAGLXBJQLHM-UHFFFAOYSA-N CCCCC(=O)NC(=S)Nc1nc2cc([N+](=O)[O-])ccc2s1 chembl_34, spark 4.0 5.0 5.0 fungi +OCQQSEIVGAWTCV-UHFFFAOYSA-N CCCCC(=O)NC(=S)Nc1nc2cc(Br)ccc2s1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +PKMAFCVWRWPEKB-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2ccccc2s1)N1CCOCC1 chembl_34, spark 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YNQZHWQWCURKPX-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2cc([N+](=O)[O-])ccc2s1)N1CCOCC1 chembl_34, spark 5.0 5.0 5.0 fungi +QGRHSRAZXKWHTR-UHFFFAOYSA-N Nc1ccc2sc(NC(=S)NC(=O)N3CCOCC3)nc2c1 chembl_34, spark 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +WRMSQIGFYJZDFX-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2cc(Br)ccc2s1)N1CCOCC1 chembl_34, spark 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +NTLUTYSYPKHBKK-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2cc(Br)ccc2s1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 fungi +YRLAXTONUAHXJM-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2cc(Br)ccc2s1)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +JVQLDFCTHDIQOQ-UHFFFAOYSA-N CCCCC(=O)NC(=S)Nc1nc2cc(N)ccc2s1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +PUOOZDPZFFNTFG-UHFFFAOYSA-N O=C(NC(=S)Nc1nc2ccccc2s1)c1ccccc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MXHOSESYUIGTMK-UHFFFAOYSA-N CCCCC(=O)NC(=S)Nc1nc2ccccc2s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XUTJPVCJXVRRLB-IRMYBRCSSA-N C[C@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccccc14 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NDZMVEPGGVEOCI-UTCJRWHESA-N O=C1NC(=S)S/C1=C\c1ccc(F)c(F)c1F chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DIAAFVBEJDBJAC-POHAHGRESA-N COc1cc(/C=C2\SC(=S)NC2=O)cc(OC)c1OC chembl_34, spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +LAZWMBNAZYITGZ-UTCJRWHESA-N O=C1NC(=O)/C(=C/c2ccc(F)c(F)c2F)S1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XMINKEOQRXKEQX-UHFFFAOYSA-N O=C1NC(=O)C(=Cc2ccc(F)c(F)c2F)C(=O)N1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UNRRDTILQNAVCH-YVLHZVERSA-N O=C1NC(=S)S/C1=C\CC1Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XAWCASKGFMQVOX-ZDLGFXPLSA-N N#Cc1ccc(CN2C(=O)C(C/C=C3\SC(=S)NC3=O)Oc3ccccc32)cc1 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WADLKWSAEGGSRP-UHFFFAOYSA-N Cl.NCCc1ccc(OCCC2Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MVZPFLJIQJMTGR-UHFFFAOYSA-N Cl.N#Cc1ccc(CN2C(=O)C(CCOc3ccc(CCN)cc3)Oc3ccccc32)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JUZBRIOUTJJXEA-UHFFFAOYSA-N Nc1n[nH]c2nc3scc(-c4ccc(Cl)cc4)n3c(=O)c12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +JWZPNYITUQQBOR-UHFFFAOYSA-N Nc1n[nH]c2nc3scc(-c4ccccc4O)n3c(=O)c12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ROPJURUIGGARTG-UHFFFAOYSA-N Nc1n[nH]c2nc3scc(-c4cc(Cl)ccc4O)n3c(=O)c12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ASGBAPZSOHJBLR-UHFFFAOYSA-N Nc1n[nH]c2nc3scc(-c4cc(Cl)cc(Br)c4O)n3c(=O)c12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RRMRNYOYWPVDIG-UHFFFAOYSA-N Nc1n[nH]c2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3c(=O)c12 chembl_34 4.0 4.0 4.0 fungi +PXQUBCNCTQHDNS-UHFFFAOYSA-N Nc1n[nH]c2nc3scc(-c4ccc(Br)cc4)n3c(=O)c12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZJFVBBKWLWERCS-UHFFFAOYSA-N Cc1cc(-c2csc3nc4[nH]nc(N)c4c(=O)n23)c(O)cc1Cl chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LKFOCERJGCSGBQ-UHFFFAOYSA-N Nc1n[nH]c2nc3scc(-c4cc(Cl)c(Cl)cc4O)n3c(=O)c12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VAAUSCGOCVQIKS-UHFFFAOYSA-N Nc1n[nH]c2nc3scc(-c4ccc(O)cc4)n3c(=O)c12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GYZXZUAAEXOOCF-UHFFFAOYSA-N Nc1n[nH]c2nc3scc(-c4cc(Cl)cc(I)c4O)n3c(=O)c12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DLUVDPJIOWMGIE-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZPDKDZDMKWCOFU-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)CN3CCOCC3)n2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LGAGZWZHEYEMTD-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccccc3)nc(NC(=O)CN3CCOCC3)n2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YDZOYKBFMCLNAJ-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 chembl_34 4.5 4.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DKQSGBSFWIJJLB-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(C)cc3)nc(NC(=O)CN3CCOCC3)n2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SZGMYXQYBCGTMQ-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)n1 chembl_34 4.5 4.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VSTOWZBJGTZKGD-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(NC(=O)CN3CCOCC3)n2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UVWZZILVQYSYHA-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(F)cc3)nc(NC(=O)CN3CCOCC3)n2)cc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +QTVAWFVKCNGEJG-HMVYLTCSSA-N C=CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34, spark 4.0 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +LVBCYMBGHTVSCQ-ARPKPVLCSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCC(Br)CBr)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 4.0 4.0 4.5 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +FWBBYTUROYOHEC-YVTJPSCDSA-N C=CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](Br)[C@@]2(Br)C1 chembl_34, spark 4.0 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +DDGNEKXRGYCDNR-CDBBGVRGSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](Br)[C@@]4(Br)C[C@@H](OC(=O)CCCCCCCCC(Br)CBr)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 4.0 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +HWFZFRFSJUEGJA-FDRHYCRWSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCCCC5CO5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 4.0 4.0 4.5 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +RJECHNNFRHZQKU-RMUVNZEASA-N CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34, spark 4.0 4.0 4.5 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +SECMIXNUMRJSQR-NQHZIXQCSA-N CCCCCCC(O)C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34, spark 4.0 4.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +MZNBLTGXBDBNHC-VAPBMBPRSA-N CCCCC/C=C\CCC(O)CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 chembl_34, spark 4.0 3.5 5.0 ['Cholestane steroids', 'Stigmastane steroids'] ['Steroids'] ['Terpenoids'] fungi +MCGKDDMUEPJECG-UHFFFAOYSA-N CCCCN1COc2ccccc2C1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +XHGZPBWAWBFXMR-UHFFFAOYSA-N c1ccc2c(c1)CN(C1CCCCC1)CO2 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +FMZPVXIKKGVLLV-UHFFFAOYSA-N c1ccc(N2COc3ccccc3C2)cc1 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +MFPJBAILIPMFLG-UHFFFAOYSA-N Cc1cccc2c1OCN(c1ccccc1)C2 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +FAZSUTSEDYMIBG-UHFFFAOYSA-N Cc1ccc2c(c1)CN(c1ccccc1)CO2 chembl_34 4.0 4.5 4.5 [] [] ['Alkaloids'] fungi +KCQSULBGJSFNFJ-UHFFFAOYSA-N Cc1ccc(N2COc3ccc(C)cc3C2)cc1 chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +QNJYXKNIKSGJFT-UHFFFAOYSA-N Cc1ccc2c(c1)CN(c1ccccc1Cl)CO2 chembl_34 4.0 4.5 [] [] ['Alkaloids'] fungi +FCYKPBTZKJKYQV-UHFFFAOYSA-N Cc1cccc2c1OCN(c1ccc(Cl)cc1)C2 chembl_34 5.0 4.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AJXPMMZXKSFMII-UHFFFAOYSA-N Cc1cccc2c1OCN(c1ccc(F)cc1)C2 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +VDWOSNJIIDEZPZ-UHFFFAOYSA-N CCCCN1COc2ccc(Cl)cc2C1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +ANDMOXODDHVMFN-UHFFFAOYSA-N Clc1ccc2c(c1)CN(c1ccccc1)CO2 chembl_34 5.0 4.5 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BISMLDRQEHMPSO-UHFFFAOYSA-N Cc1ccc(N2COc3ccc(Cl)cc3C2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AINYNDCDMUDCKK-UHFFFAOYSA-N Clc1ccc2c(c1)CN(c1ccccc1Cl)CO2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +OVTPRAKGTAMIPV-UHFFFAOYSA-N Clc1ccccc1N1COc2c(Cl)ccc(Cl)c2C1 chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +XDCBQTOCSRTEDY-UHFFFAOYSA-N c1ccc2c(c1)CN(CCN1COc3ccccc3C1)CO2 chembl_34 4.5 [] [] ['Alkaloids'] fungi +AATFCJDKFGBSDV-UHFFFAOYSA-N Cc1ccc2c(c1)CN(CCN1COc3ccc(C)cc3C1)CO2 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OSRUIUKSCUMIKE-UHFFFAOYSA-N Clc1ccc2c(c1)CN(CCN1COc3ccc(Cl)cc3C1)CO2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +ABKDUKMIEMTMCA-UHFFFAOYSA-N Clc1cc(Cl)c2c(c1)CN(CCN1COc3c(Cl)cc(Cl)cc3C1)CO2 chembl_34 6.0 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PDMUYWRZQIJPBH-UHFFFAOYSA-N c1ccc(N2COc3ccc4ccccc4c3C2)cc1 chembl_34 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KOEDHNPQKQFKPD-UHFFFAOYSA-N Clc1ccc(N2COc3ccc4ccccc4c3C2)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YKGNBGUROQRSLP-UHFFFAOYSA-N Brc1ccc(N2COc3ccc4ccccc4c3C2)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SWOYDMPVYKQBBK-UHFFFAOYSA-N Fc1ccc(N2COc3ccc4ccccc4c3C2)cc1 chembl_34 4.0 4.0 [] [] [] fungi +HJLJXLOUNZHVON-UHFFFAOYSA-N Clc1ccc(N2COc3ccc4ccccc4c3C2)c(Cl)c1 chembl_34 4.0 [] [] [] fungi +SXMRDMTTWYOCKL-UHFFFAOYSA-N Clc1ccc(Cl)c(N2COc3ccc4ccccc4c3C2)c1 chembl_34 4.0 4.0 [] [] [] fungi +FATIXJMTSOVWHW-UHFFFAOYSA-N Clc1cc(Cl)c(N2COc3ccc4ccccc4c3C2)c(Cl)c1 chembl_34 4.0 [] [] [] fungi +DSJTWJRHVURTMB-UHFFFAOYSA-N CCCCN1COc2ccc3ccccc3c2C1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VZJKCHFANGIMED-UHFFFAOYSA-N c1ccc2c3c(ccc2c1)OCN(C1CCCCC1)C3 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KYFAABULEGCMTG-UHFFFAOYSA-N c1ccc(CN2COc3ccc4ccccc4c3C2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FQXGDTNOEQJUMM-VHSXEESVSA-N CCC[C@@H](O)Cc1c(Br)c(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)c(Br)c(C[C@H](C)O)c8c1c2c(c34)c(c65)c78 chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VXMCGKZBNQKQJM-NXEZZACHSA-N CCC[C@@H](O)Cc1c(Br)c(O)c2c(=O)c3c(O)c(Br)c(O)c4c5c(O)c(Br)c(O)c6c(=O)c7c(O)c(Br)c(C[C@H](O)CCC)c8c1c2c(c34)c(c65)c78 chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PGLDWZUFBSDOEM-UHFFFAOYSA-N O=S(=O)(O)Oc1ccc(Oc2cc(Br)c(Oc3ccc(OS(=O)(=O)O)c(Oc4ccc(Br)cc4Br)c3Br)c(Oc3ccc(Br)cc3Br)c2)cc1Br chembl_34 6.0 ['Oligomeric phloroglucinols (phlorotannins)'] ['Phloroglucinols'] ['Polyketides'] gram-positive +BYXATBRFGOLYAB-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1 chembl_34, spark 7.0 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IOVATJAOKLNFKP-AATRIKPKSA-N C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1cc2ccc(C3=NCCN3)cc2[nH]1 chembl_34 6.0 5.5 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CIMYQJMWLWDPJV-UHFFFAOYSA-N c1cc2cc(-c3ccc4cc(C5=NCCN5)[nH]c4c3)[nH]c2cc1C1=NCCN1 chembl_34 6.0 5.5 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UHBFGIHBGNHLAX-UHFFFAOYSA-N c1cc2cc(-c3ccc4cc(-c5ccc6oc(C7=NCCN7)cc6c5)[nH]c4c3)[nH]c2cc1C1=NCCN1 chembl_34 6.0 5.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CYZKZDNPVSMEPI-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34, spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UPBAOYRENQEPJO-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N chembl_34 6.0 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +CLILXCBSFZLAFR-VCHYOVAHSA-N N#Cc1ccc(/C=N/NC(=O)c2cn3c(n2)CCCC3)cc1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +VJKWLKXHNMJQOK-RQZCQDPDSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1cn2c(n1)CCCC2 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FVMUMBOMGURPBK-RQZCQDPDSA-N O=C(N/N=C/c1ccc(Br)cc1)c1cn2c(n1)CCCC2 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QSBHBOFBILEDFY-CXUHLZMHSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cn2c(n1)CCCC2 chembl_34 7.0 fungi +LFCMIUUAKTZQDZ-LICLKQGHSA-N Cc1ccc(/C=N/NC(=O)c2cn3c(n2)CCCC3)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +TYYRUPJRBWTUKF-CAOOACKPSA-N O=C(N/N=C/c1ccc2c(c1)OCO2)c1cn2c(n1)CCCC2 chembl_34 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +JSQJFRXQDFJZAH-YBFXNURJSA-N CC(C)c1ccc(/C=N/NC(=O)c2cn3c(n2)CCCC3)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +XMJXRWVIIOJOKW-WOJGMQOQSA-N CN(C)c1ccc(/C=N/NC(=O)c2cn3c(n2)CCCC3)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +DJDJEDRAXXHMHQ-UHFFFAOYSA-N C#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)[nH]n1 chembl_34 6.0 [] [] [] gram-negative +YZJCXXXSLPYWBI-UHFFFAOYSA-N CC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)n[nH]1 chembl_34, spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZVCUNNWEDQTZPS-UHFFFAOYSA-N CC#CCOC(=O)NCc1cc(-c2sc(-c3cccnc3)nc2COC)n[nH]1 chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SVWKMEHGONIHRT-UHFFFAOYSA-N CCNC(=O)c1cc(-c2sc(-c3cccnc3)nc2N2CCCCC2)n[nH]1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HBFJVICIUVNZPP-UHFFFAOYSA-N CCNC(=O)c1cc(-c2sc(-c3cccnc3)nc2-c2ccccc2)n[nH]1 chembl_34 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YIQNEUBQPDYAJG-ZDUSSCGKSA-N CCNC(=O)c1cc(-c2sc(-c3cccnc3)nc2[C@@H]2CCCCN2)n[nH]1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BOCYZSUKEUEUKP-LBPRGKRZSA-N CCNC(=O)c1cc(-c2sc(-c3cccnc3)nc2[C@@H]2CCCN2)n[nH]1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QRHYMYBQSUQMRZ-UHFFFAOYSA-N CCNC(=O)c1cc(-c2sc(-c3cccnc3)nc2C2CCCCC2)n[nH]1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +IDABFBUJFMQBID-UHFFFAOYSA-N CCNC(=O)c1cc(-c2sc(-c3cccnc3)nc2-c2ccc(Cl)cc2)n[nH]1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BKTAESZQYPNAHH-UHFFFAOYSA-N CCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2N2CCCCC2)n[nH]1 chembl_34 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +AWKHHQUOEKSJQX-UHFFFAOYSA-N CCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2N2CCOCC2)n[nH]1 chembl_34 4.0 4.0 [] [] [] gram-positive +RDYRKYIFKVXFQA-UHFFFAOYSA-N CCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2N2CCC(C)CC2)n[nH]1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SKRMTPBFWCKLMN-UHFFFAOYSA-N CCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2COC)n[nH]1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YJDBUGHLUPJGHC-UHFFFAOYSA-N CCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2CO)n[nH]1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BULFYUIPXUUETJ-URWNZULZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncc3ccccc23)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CPJVIGXVEMDCOM-QAWBYISISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cncc3ccccc23)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DMIYMJWVLDKJIT-YTVDPBHISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 gram-positive +VWNHQKFVDAXRDF-ZRLBOVRDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 gram-positive +QUORTVICLDGPJH-ONVANRONSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2cnc3ccccc3c2)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 gram-positive +JPGKKJDBLBPHIJ-ONVANRONSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2cncc3ccccc23)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.5 gram-positive +MGYBBQRFUNNWEY-IWNJNDLVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2ccc3[nH]ccc3c2)[C@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 gram-positive +HKLNZGHZPGURNH-UHFFFAOYSA-N CSc1nnc(-c2nc(C(C)C)cs2)n1-c1ccccc1 chembl_34 5.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +SAFUTMRAIHMVHA-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S)n2-c2ccccc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SEOQTLROISYJTB-UHFFFAOYSA-N COc1ccc(-c2nn3c(-c4nc(C(C)C)cs4)nnc3s2)cc1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NVROPFRHYGNFHW-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3sc(-c4ccc(O)cc4)nn23)n1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IPSJTNLRDXDRHR-UHFFFAOYSA-N Cc1ccc(-c2nn3c(-c4nc(C(C)C)cs4)nnc3s2)cc1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +WGVZADDSJWKGJV-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)n1 chembl_34 4.0 5.0 5.0 5.0 fungi +LTFPRHFKERUWCV-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PMNTXYALZGFGBE-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3sc(-c4ccccc4)nn23)n1 chembl_34 5.0 4.0 4.0 4.0 ['Thiazole alkaloids'] ['Serine alkaloids'] ['Alkaloids'] gram-positive +APJJWSCNUDCLSE-REZTVBANSA-N COc1cc(/C=N/n2c(S)nnc2-c2nc(C(C)C)cs2)ccc1O chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +GZBNATAQHUOZDA-GIDUJCDVSA-N CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccc[nH]2)n1 chembl_34 5.0 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JIXTYJRCLSNYMD-CAOOACKPSA-N Cc1ccc(/C=N/n2c(S)nnc2-c2nc(C(C)C)cs2)cc1 chembl_34 5.0 4.0 5.0 4.0 [] [] ['Amino acids and Peptides'] fungi +DOZGXTKXQPUNCB-XICJKMHVSA-N CC(C)c1csc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LDZSDDUXDSVCDT-LZYBPNLTSA-N CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccccc2)n1 chembl_34 5.0 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JMNAARGDAXLBRB-REZTVBANSA-N CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccccc2Cl)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HQVNYZGNROEXPK-FRKPEAEDSA-N CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccccc2O)n1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +BDTUBBHMAZOMEW-CAOOACKPSA-N COc1ccc(/C=N/n2c(S)nnc2-c2nc(C(C)C)cs2)cc1 chembl_34 5.0 5.0 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +SQIHRZTUANMWIF-KPKJPENVSA-N COc1ccc(/C=C/C2C(C)=CC=C2C2=CC(C(C)C)=CC2)cc1OC chembl_34 4.0 4.0 4.0 5.0 [] [] ['Terpenoids'] acid-fast +PLTRTBZSBSRRPD-GIJQJNRQSA-N CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccc(N(C)C)cc2)n1 chembl_34 5.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +UWQNLRZNJWXGRO-UFWORHAWSA-N COc1cc(/C=N/n2c(S)nnc2-c2nc(C(C)C)cs2)cc(OC)c1OC chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HEMFJVTWWSDKBH-REZTVBANSA-N CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccc(Br)cc2)n1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UHGBFBHVUHDPDB-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3nc(C(C)C)cs3)o2)cc1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UASWQYXNCAILAW-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(-c3ccc(O)cc3)o2)n1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QAWUPNGTTCIBDC-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3nc(C(C)C)cs3)o2)cc1 chembl_34 5.0 4.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +OOTNGWHIIUJOLE-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1 chembl_34 5.0 4.0 5.0 4.0 fungi +YXUYDEOJQVPMTN-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(-c3ccc(Cl)cc3)o2)n1 chembl_34 5.0 4.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +YDLGWOWSBLUMHX-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(-c3ccccc3)o2)n1 chembl_34 5.0 4.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +QYOFXQTUQNUWSV-UHFFFAOYSA-N COc1ccc(C2(C)OC(c3nc(C(C)C)cs3)=NN2C(C)=O)cc1 chembl_34 5.0 4.0 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +YHRNFFHVUZLYIZ-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1(C)c1ccc(O)cc1 chembl_34 5.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +NXXILQHZQOOQFC-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1(C)c1ccc(C)cc1 chembl_34 4.0 5.0 5.0 5.0 [] [] ['Amino acids and Peptides'] fungi +BQBNOVFIJKMOBN-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1(C)c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +QOLYDDJNVONZFZ-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1(C)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 5.0 5.0 4.0 fungi +ZIJDTNBYHCZEEG-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1(C)c1ccc(Cl)cc1 chembl_34 5.0 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +FHKCLMZCIFJHAY-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1(C)c1ccccc1 chembl_34 5.0 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +YFPQNSPNIBMRMO-UHFFFAOYSA-N CC(=O)N1N=C(c2nc(C(C)C)cs2)OC1(C)C chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +TWSDPNFNGHOJRY-WYLAQJHRSA-N Cc1cc(/C=N/n2cc(C(=O)c3ccccc3)c(-c3ccccc3)nc2=O)c(O)c(/C=N/n2cc(C(=O)c3ccccc3)c(-c3ccccc3)nc2=O)c1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OLKFORPZMPLVCI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(-c5ccccc5)nn4)CC3)c(F)cc2c1=O chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +BXJMLYBTFFNNTE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(CO)nn4)CC3)c(F)cc2c1=O chembl_34 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CVKZMRPLYPBKQZ-UHFFFAOYSA-N NCc1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +IPCGBJAZJCVRAN-UHFFFAOYSA-N COC(=O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +OXBQZESNSKDCDS-UHFFFAOYSA-N NC(=O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UVRDBYCTYIOLMI-UHFFFAOYSA-N O=Cc1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +MEENAQZEWNMRAH-UHFFFAOYSA-N CC(O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PMCDVNCHDQOSPK-UHFFFAOYSA-N CCC(O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +CSHFQKPLSHXTPD-GZIVZEMBSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(/C=N/O)nn4)CC3)c(F)cc2c1=O chembl_34 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KKXXTKWKYIEKIK-NUGSKGIGSA-N CO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +NAQUHNRQGIGGGD-YSURURNPSA-N CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +ZFQJGLNBFLQEJP-OPEKNORGSA-N C=CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +RPZLZBLDESHXJP-OPEKNORGSA-N C#CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 5.5 4.0 [] [] [] gram-positive +NHVNXRFELFHWLY-VFLNYLIXSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(/C=N/OCc5ccccc5)nn4)CC3)c(F)cc2c1=O chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +KKNODFPXRCYCJH-LJTXAQECSA-N C[C@@H]1CC[C@@H]2C(=CC[C@H](O)C2(C)C)[C@]1(C)Cc1c[nH]c2ccccc12 chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +MIQYAOWHEHWVNN-ISJXTJTLSA-N C[C@@H]1CCC2=C3[C@H](C[C@H](O)C2(C)C)c2[nH]c4ccccc4c2C[C@@]31C chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +XKDCSKJZLVZVRD-ODOSVJCGSA-N CC(C)=C1CC[C@@H](C)[C@@](C)(Cc2c[nH]c3ccccc23)[C@@H]1CCCO chembl_34 5.0 [] [] [] gram-positive +IGHBGPOGAUFIBQ-SGNVGUMTSA-N CCCCCCCCCCCCNC(=O)[C@@H](N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F chembl_34 4.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +PCZPDZJKEROSLG-ZIFVBKAYSA-N CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.O=C(O)C(F)(F)F chembl_34 4.0 [] [] [] gram-positive +WKKGOVJKUNCASA-ATADKNNYSA-N CCCCCCCCc1ccc(C(=O)N[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.O=C(O)C(F)(F)F chembl_34 4.0 [] [] [] gram-positive +FUWSIMQOBCRNEE-FVTKPOIFSA-N CCCCCCCCCCCCNC(=O)N[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F chembl_34 4.0 [] [] [] gram-positive +GAWLVTVVNULHNG-DGQVRRLWSA-N CCCCCCCCc1ccc(NC(=O)N[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.O=C(O)C(F)(F)F chembl_34 4.0 [] [] [] gram-positive +IUYCWLJEOSXKBX-XFGUKRESSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)Nc3ccccc3)[C@H](O[C@@H]3[C@@H](OC(=O)Nc4ccccc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OC(=O)Nc4ccccc4)[C@H](OC(=O)Nc4ccccc4)[C@H]3N)O[C@@H]2COC(=O)Nc2ccccc2)[C@H](N)[C@@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1.O=C(O)C(F)(F)F chembl_34 6.0 4.0 [] [] [] gram-positive +XKYGALQKWBDAGP-XFGUKRESSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)Nc3ccc(Cl)cc3)[C@H](O[C@@H]3[C@@H](OC(=O)Nc4ccc(Cl)cc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OC(=O)Nc4ccc(Cl)cc4)[C@H](OC(=O)Nc4ccc(Cl)cc4)[C@H]3N)O[C@@H]2COC(=O)Nc2ccc(Cl)cc2)[C@H](N)[C@@H](OC(=O)Nc2ccc(Cl)cc2)[C@@H]1OC(=O)Nc1ccc(Cl)cc1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] [] gram-positive +HBDRSSGVPNZPKR-XFGUKRESSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)NC3CCCCC3)[C@H](O[C@@H]3[C@@H](OC(=O)NC4CCCCC4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OC(=O)NC4CCCCC4)[C@H](OC(=O)NC4CCCCC4)[C@H]3N)O[C@@H]2COC(=O)NC2CCCCC2)[C@H](N)[C@@H](OC(=O)NC2CCCCC2)[C@@H]1OC(=O)NC1CCCCC1.O=C(O)C(F)(F)F chembl_34 5.5 4.5 [] [] [] gram-positive +VBTREWUZPNTWNV-KIOWHOJDSA-N CN(C)c1ccc(CC(=O)O[C@@H]2[C@@H](O[C@@H]3O[C@H](COC(=O)Nc4ccc(N(C)C)cc4)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](OC(=O)Nc5ccc(N(C)C)cc5)[C@H](OC(=O)Nc5ccc(N(C)C)cc5)[C@H]4N)[C@H]3OC(=O)Nc3ccc(N(C)C)cc3)[C@H](O[C@H]3O[C@H](CN)[C@@H](OC(=O)Nc4ccc(N(C)C)cc4)[C@H](OC(=O)Nc4ccc(N(C)C)cc4)[C@H]3N)[C@@H](N)C[C@H]2N)cc1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +QGWTZYUGKHGYHX-AMQVILHZSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC(=O)Nc3ccccc3)[C@@H](O[C@H]3O[C@H](COC(=O)Nc4ccccc4)[C@@H](OC(=O)Nc4ccccc4)[C@H](N)[C@H]3OC(=O)Nc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](OC(=O)Nc2ccccc2)[C@@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1.O=C(O)C(F)(F)F chembl_34 4.0 [] [] [] gram-positive +KAQUJUWXEJMQLD-AMQVILHZSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC(=O)NC3CCCCC3)[C@@H](O[C@H]3O[C@H](COC(=O)NC4CCCCC4)[C@@H](OC(=O)NC4CCCCC4)[C@H](N)[C@H]3OC(=O)NC3CCCCC3)[C@H](N)C[C@@H]2N)[C@H](OC(=O)NC2CCCCC2)[C@@H](OC(=O)NC2CCCCC2)[C@@H]1OC(=O)NC1CCCCC1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] [] gram-positive +XKNCMXXZYJSBRD-RHYLPEOPSA-N CN(C)c1ccc(NC(=O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](OC(=O)Nc4ccc(N(C)C)cc4)[C@H](O[C@H]4O[C@H](CN)[C@@H](OC(=O)Nc5ccc(N(C)C)cc5)[C@H](OC(=O)Nc5ccc(N(C)C)cc5)[C@H]4OC(=O)Nc4ccc(N(C)C)cc4)[C@@H](N)C[C@H]3N)[C@H](OC(=O)Nc3ccc(N(C)C)cc3)[C@@H](N)[C@@H]2OC(=O)Nc2ccc(N(C)C)cc2)cc1.O=C(O)C(F)(F)F chembl_34 4.5 4.0 [] [] [] gram-positive +VQPYCHVXLHPEFX-BRLCEBCGSA-N NCC[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OC(=O)Nc3ccccc3)[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccccc2)[C@H]1O[C@H]1O[C@H](COC(=O)Nc2ccccc2)[C@@H](OC(=O)Nc2ccccc2)[C@H](N)[C@H]1OC(=O)Cc1ccccc1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +IYMZPNIVNCXILI-BRLCEBCGSA-N NCC[C@H](OC(=O)NC1CCCCC1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OC(=O)NC3CCCCC3)[C@H](OC(=O)NC3CCCCC3)[C@H]2OC(=O)NC2CCCCC2)[C@H](OC(=O)NC2CCCCC2)[C@H]1O[C@H]1O[C@H](COC(=O)NC2CCCCC2)[C@@H](OC(=O)NC2CCCCC2)[C@H](N)[C@H]1OC(=O)CC1CCCCC1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] [] gram-positive +QLKUOVKSXOQIEI-LQCBNONYSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OC(=O)Nc3ccccc3)[C@@H](OC(=O)Nc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OC(=O)Nc2ccccc2)[C@@H]1OC(=O)Nc1ccccc1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] [] gram-positive +DEQAHQCWDHAUPB-HDTPUCHUSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCc3ccccc3)[C@H](O[C@@H]3[C@@H](OCc4ccccc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3N)O[C@@H]2COCc2ccccc2)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] [] gram-positive +PIRLVSFVKOWPOD-HDTPUCHUSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCc3ccc(Cl)cc3)[C@H](O[C@@H]3[C@@H](OCc4ccc(Cl)cc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OCc4ccc(Cl)cc4)[C@H](OCc4ccc(Cl)cc4)[C@H]3N)O[C@@H]2COCc2ccc(Cl)cc2)[C@H](N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] [] gram-positive +VVQUOKGQUBAFFM-XKKFBUIASA-N CC(C)(C)c1ccc(COC[C@H]2O[C@@H](O[C@@H]3[C@@H](OCc4ccc(C(C)(C)C)cc4)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](OCc4ccc(C(C)(C)C)cc4)[C@H](OCc4ccc(C(C)(C)C)cc4)[C@H]3N)[C@H](OCc3ccc(C(C)(C)C)cc3)[C@@H]2O[C@H]2O[C@@H](CN)[C@@H](OCc3ccc(C(C)(C)C)cc3)[C@H](OCc3ccc(C(C)(C)C)cc3)[C@H]2N)cc1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] [] gram-positive +IQUNVNTYOPQHGU-INERZOPISA-N COC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]2N)[C@H](OC)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](OC)[C@H](OC)[C@H]1N.O=C(O)C(F)(F)F chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NMBILCGHDZYFKO-NEBMZRRUSA-N NC[C@H]1OC(O[C@H]2[C@H](OCc3ccccc3)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](N)[C@H]3OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GNTWJAOQTKJYJS-NEBMZRRUSA-N NC[C@H]1OC(O[C@H]2[C@H](OCc3ccc(Cl)cc3)[C@@H](O[C@H]3O[C@H](COCc4ccc(Cl)cc4)[C@@H](OCc4ccc(Cl)cc4)[C@H](N)[C@H]3OCc3ccc(Cl)cc3)[C@H](N)C[C@@H]2N)[C@H](OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] [] gram-positive +ZBCZJBLIJVBYPL-ANKBJSIESA-N COC[C@H]1O[C@H](O[C@@H]2[C@@H](OC)[C@H](OC3O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@@H](N)C[C@H]2N)[C@H](OC)[C@@H](N)[C@@H]1OC.O=C(O)C(F)(F)F chembl_34 4.0 [] ['Polyols'] ['Carbohydrates'] gram-positive +GWQSQRXXWUUDNI-HNRBKVFYSA-N NCC[C@H](OCc1ccccc1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](N)[C@H]1OCc1ccccc1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RPSVXNAMZLDDRR-HNRBKVFYSA-N NCC[C@H](OCc1ccc(Cl)cc1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@H]2OCc2ccc(Cl)cc2)[C@H](OCc2ccc(Cl)cc2)[C@H]1O[C@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@H](N)[C@H]1OCc1ccc(Cl)cc1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] [] gram-positive +DGUJOMRIZBMVQT-LLQSAIHNSA-N CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CN.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GRTKXWXBTBQYLT-SBSASLEDSA-N CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CCN.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BCIMYDZRCPGXDI-YQOILFRRSA-N CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CCCN.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AJGWUKCSGBSLAN-UREGFOCQSA-N CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC(C)(C)C)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CN chembl_34 5.0 [] [] [] gram-positive +RSKGZYVLDJCPET-JOTNNDCPSA-N CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC(C)(C)C)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CCN chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +QGQPRQKDYQMFIA-CBFSOOBISA-N CCCCCCCCCCCCCCCCNC(=O)[C@@H]1[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CN)N1C(C)=O.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HWEPXUBLZQBBQW-VEJZVOMGSA-N CCCCCCCCCCCCCCCCNC(=O)[C@@H]1[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CCN)N1C(C)=O.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OHNACWCKGRMPHQ-AHQQEBHZSA-N CCCCCCCCCCCCCCCCNC(=O)[C@@H]1[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CCCN)N1C(C)=O.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QOIVTEXWAOATEJ-JMNSCLOYSA-N CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CCN=[N+]=[N-] chembl_34 4.0 gram-positive +UBRSJUAUXVMMPS-UREGFOCQSA-N CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CCCN=[N+]=[N-] chembl_34 4.0 gram-positive +POSQXVYWYNARRE-DZHOFZKPSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O chembl_34 6.0 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +XCRFGORGSBBVCV-HLVNUSLLSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AHUCAJHOFMMPOM-FNPJVICBSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XCRFGORGSBBVCV-IDMQFOMYSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]6OC(C)=O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AHUCAJHOFMMPOM-ZCVJJGBUSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HWPRTTGQDIKOMJ-JAMHYWJYSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@H]6O[C@H](COC(C)=O)[C@@H](O[C@H]7O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OGNIJFDHCGIYMQ-HFMFRVETSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PIBFPCRHJDUFIC-FKASUKKHSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6NC(C)=O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YJXPUMQQWUEGDO-OXCTVDQXSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MDMQBCIJURMKFS-SQFSUQLSSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@@H]6O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LUWNPSOBIGVAIW-WGNBBZRLSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc(CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)nn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LZUGBWFNTMJFDA-OJJQZRKESA-N CC1(C)SN([C@H](C(=O)OCc2ccccc2)c2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl chembl_34, spark 5.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +SHUVUOGOCBXUQX-DILOTOHQSA-N C[C@@H](C(=O)OCc1ccccc1)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +PDEWSSDLJXDREB-SLFFLAALSA-N CC1(C)SN(CC(=O)OCc2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +QOGFTUVAMGIIMG-OKZBNKHCSA-N CC1(C)SN(Cc2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl chembl_34, spark 4.0 4.5 [] [] ['Amino acids and Peptides'] gram-negative +GWIOKUSGQIWFEV-YDIMBITNSA-N CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCC(=O)OCc1ccccc1 chembl_34 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IOIZJJAYUVTSQN-HYFFOGBASA-N CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCc1ccccc1 chembl_34 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UFEMJHFSZMXXNW-MELADBBJSA-N CC(C)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +YLCXJNOKPGBEPM-GOUWIDQDSA-N CCCCCCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O chembl_34 5.0 ['Miscellaneous polyketides'] ['Miscellaneous polyketides'] ['Polyketides'] acid-fast +GRXBVKANHNUZNL-VMPITWQZSA-N COc1cc(/C=C/C(=O)NCCc2ccc(O)c(OC)c2)ccc1O chembl_34 6.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +UYGPHIAWXUWOFJ-AWEZNQCLSA-N COc1cc(OC)c(C[C@@H](O)Cc2ccc(OC)c(OC)c2)c(OC)c1 chembl_34 4.0 [] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UPTKXVFAKAEEFR-UHFFFAOYSA-N CCCCCCOc1ccc(F)c(C(N)=O)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MKNSFNOQWWXTDX-UHFFFAOYSA-N Cc1csc(COc2ccc(F)c(C(N)=O)c2F)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JRBTXOYMWPGSEI-UHFFFAOYSA-N Cc1cnc(COc2ccc(F)c(C(N)=O)c2F)s1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WKEOXTMAMTXNQU-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccccc3)cs2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XOORHNDUDZACHC-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCn2cccn2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XDASFEBADAXZQK-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3ccccc3s2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LJOIJGIYSIZPKZ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2ccc3ccccc3n2)c1F chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HGXQOGICVCGJND-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3ccccc3o2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HKIQGLVYNNMVMM-UHFFFAOYSA-N Cc1csc(COc2ccc(F)c(C(N)=O)c2F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BEBYBVRNCFGENC-UHFFFAOYSA-N Cc1cccc(COc2ccc(F)c(C(N)=O)c2F)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DJFNHBOOMSGIHZ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3c(Cl)cccc3s2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FBAYMVZHLCKTKN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MNIBRUFNFDEHQX-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3ccc(Cl)cc3s2)c1F chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TUWOPVCIIBKUQS-UHFFFAOYSA-N O=C1C(Cl)=C(Cl)C(=O)c2ncccc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BCGVBGNZFXXWMK-UHFFFAOYSA-N Cc1ccc2c(n1)C(=O)C(Cl)=C(Cl)C2=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KWGIFJNXSKZGKI-UHFFFAOYSA-N NC1=C(Cl)C(=O)c2ncccc2C1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GRAUFTMSHJESOI-UHFFFAOYSA-N O=C1C(NC(c2ccccc2)c2ccccc2)=C(Cl)C(=O)c2ncccc21 chembl_34 5.0 [] [] [] acid-fast +HXCLSOIIZPDEEN-UHFFFAOYSA-N CNC1=C(Cl)C(=O)c2ncccc2C1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IFHFHDFSTHVGMR-UHFFFAOYSA-N CNC1=C(Cl)C(=O)c2cccnc2C1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WNYGAGWKHXUWAY-UHFFFAOYSA-N O=C1C(NCCBr)=C(Cl)C(=O)c2ncccc21 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LNLFDWHYOQDULF-UHFFFAOYSA-N O=C1C(Cl)=C(NCCBr)C(=O)c2ncccc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NSVXKGCBHNCTRG-UHFFFAOYSA-N O=C1C(NCCCl)=C(Cl)C(=O)c2ncccc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YHRSQSDJZDNXON-UHFFFAOYSA-N O=C1C(Cl)=C(NCCCl)C(=O)c2ncccc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JYTCBAHMWYMTLK-UHFFFAOYSA-N Cc1ccc2c(n1)C(=O)C(Cl)=C(NCCBr)C2=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GXGLVQRMXXBVFF-UHFFFAOYSA-N Cc1ccc2c(n1)C(=O)C(NCCBr)=C(Cl)C2=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FZZUEOHBJUAKKN-UHFFFAOYSA-N CSC1=C(N)C(=O)c2cccnc2C1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WDACWBAHRVXGTB-UHFFFAOYSA-N CNC1=C(SC)C(=O)c2ncccc2C1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GMOBDYSFHBIMIJ-UHFFFAOYSA-N CNC1=C(Sc2ccccc2)C(=O)c2ncccc2C1=O chembl_34 5.0 [] [] [] acid-fast +MQMICMKSROQOLN-UHFFFAOYSA-N CNC1=C(Sc2ccccc2)C(=O)c2cccnc2C1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VMAGNVGODYEGIN-UHFFFAOYSA-N O=C1c2cccnc2C(=O)C2SCCNC12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KKMVVCFIHLSNSA-UHFFFAOYSA-N O=C1C2=C(NCCS2)C(=O)c2ncccc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MQCISYOMABQTNV-UHFFFAOYSA-N C[S+]([O-])C1=C(N)C(=O)c2cccnc2C1=O chembl_34 6.0 acid-fast +PVNLCNPCVVMSNH-UHFFFAOYSA-N CNC1=C([S+](C)[O-])C(=O)c2ncccc2C1=O chembl_34 5.0 acid-fast +YQLBVITUDDDBFV-UHFFFAOYSA-N CS(=O)(=O)C1=C(N)C(=O)c2cccnc2C1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MDGIUJGBCWOQCT-UHFFFAOYSA-N CSC1=C(SC)C(=O)c2ncccc2C1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JYSLBUMNGOECPF-UHFFFAOYSA-N Oc1c(Sc2ccccc2)c(Sc2ccccc2)c(O)c2ncccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CBQHVYRDTZEQLT-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)C2=C(S(=O)(=O)c3ccc(C)cc3)C(=O)c3ncccc3C2=O)cc1 chembl_34 5.0 [] [] [] acid-fast +ZFZHNXWIKZKYKL-KBEBFYICSA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CDHQYHBOEFFPFG-CBYDVUCMSA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +NSLCVHDLSLUYOD-KNXOJWHPSA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +JJSJZGSCSPQRQH-SZQCEGTBSA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QDYPTQWAAOGCJD-KJAMEOKDSA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O chembl_34 5.0 4.5 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LGOSANGMAUVFOY-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cccc(Cl)c3s2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KZQJDBQWDJMPHR-UHFFFAOYSA-N Cc1cccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IKUGJXMVNHPWSN-UHFFFAOYSA-N Cc1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FGMMALRBLYFEOL-UHFFFAOYSA-N Cc1ccc2nc(COc3ccc(F)c(C(N)=O)c3F)sc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MIJSCYVHJDKPQH-UHFFFAOYSA-N COc1cccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc12 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BDPWHUZJNPCSPE-UHFFFAOYSA-N COc1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UVHWHQDDEOYQFY-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(-c4ccccc4)ccc3s2)c1F chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OTYXTYLIRVLRQT-UHFFFAOYSA-N CCCc1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +NOUYOZFPJITNNK-UHFFFAOYSA-N CCOc1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +BYLRFGMBCFIJID-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(Br)ccc3s2)c1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +NPAKWOSPNWMWRX-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(C(F)(F)F)ccc3s2)c1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JLDRLDYIIIXRJV-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(O)ccc3s2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CAADUDGATCEEPP-UHFFFAOYSA-N COC(=O)c1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VRTLGLOQUXFGTN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(-c4ncno4)ccc3s2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XRIOBMZSHACRBN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3ncc(Cl)cc3s2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FACBOZUYNYDGBL-UHFFFAOYSA-N CCOc1cnc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DOVMRFVTOPZLEM-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(-c4ccccc4)cnc3s2)c1F chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +NSJRUJIBCKFYJI-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ncc3s2)c1F chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +IYNQXUCYRYYHAU-UHFFFAOYSA-N COc1cc2nc(COc3ccc(F)c(C(N)=O)c3F)sc2nc1Cl chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +QTYQCERXOGLUAA-CABCVRRESA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)N1CCOCC1 chembl_34, spark 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +ZZKBPEMTNXJNCY-OCCSQVGLSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)NC1CC1 chembl_34, spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +YLRPNKCRYPTMAP-UHOSZYNNSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](C)c1ccccc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YLRPNKCRYPTMAP-QRQLOZEOSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)N[C@H](C)c1ccccc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FSXWOMCAFZSBBJ-WBVHZDCISA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccccc1 chembl_34, spark 5.5 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GIHMJQOSDVNBQN-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 chembl_34, spark 6.0 4.0 gram-positive +WSTKLTYTPGJRKC-QAPCUYQASA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(OC)cc1 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BUFQOGUYJOHGFA-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccccc1Br chembl_34, spark 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +SPHLCPSCFAGQKF-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1cccc(Br)c1 chembl_34, spark 6.0 4.25 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NCEKOWICUMNCEY-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(Br)cc1 chembl_34, spark 6.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QSEDIKCIVLJHCK-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccccc1Cl chembl_34, spark 6.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +YYESTIOFEMZXDS-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(Cl)cc1 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +RTOCBBYQNTVQPK-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cc1 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +VVWIYEKYDLMYNA-CABCVRRESA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccccn1 chembl_34, spark 6.5 4.0 [] [] ['Alkaloids'] gram-positive +ZNOIFQQEENBQJV-HIFRSBDPSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cn1 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +XTDGJRSCQWMCPC-HIFRSBDPSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] chembl_34, spark 6.0 4.0 gram-positive +IONAYMMNCUOZSW-KGLIPLIRSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ncc(C)s1 chembl_34, spark 7.0 4.75 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GHKONNZHCCSTDJ-MNOVXSKESA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1nnc(C(F)(F)F)s1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +VURNYUXCODZTCH-VIARIJRMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HXGXYVOYEWTNDD-CLSHMQTCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCN(C(=O)c4ccco4)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CFAIMWJYBMPHOH-NTMNCNDDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCC(=O)Nc3ccc4ccccc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CPJKDSLEXQBORC-VVEODVJZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 gram-positive +DMDUAGPTLDTVGJ-WCMAJTHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@@H](C)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 gram-positive +DMDUAGPTLDTVGJ-KGHOUTRRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@H](C)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 gram-positive +LVZKRRNPXXLPOD-SSXRGKGNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@@H](C)C(=O)Nc3ccc4ccccc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KQYJQERUHKWNNP-BWMMDXAISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 gram-positive +PGJXVLGDXLOHRV-DFNPVLTPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCN(C(=O)c4ccco4)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IOARLUSBQDMKSS-WZCVFJPDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCC(=O)Nc3ccc4ccccc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HWPUDVDFRABMMO-MFGPFMTHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 6.0 gram-negative +LDBBCMGSPCKPCY-GVYKUKEFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@@H](C)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 gram-positive +LDBBCMGSPCKPCY-MYCVYPDISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@H](C)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 gram-positive +DXBJYAHXKGUZDZ-ZVLQJWCNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 gram-positive +SBAZDKXVNSTWFJ-NXZCQLSTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 6.0 gram-negative +ZEQYEYZIMLBUJV-NTMNCNDDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCC(=O)Nc3cnc4ccccc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AULMEMSWOSNWGC-NTMNCNDDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCC(=O)Nc3cccc4ncccc34)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JNJCCQWBTBSWID-NTMNCNDDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCC(=O)Nc3ccc4cccnc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UDBSBQPZOMIXGQ-YCPMQSEASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cncc([N+](=O)[O-])c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 gram-positive +XVUZFNBDWIRQHR-VZIQZCBESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cccc4ccccc34)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WZPSPGDBTXZBMW-AHKJWBTASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCN(c4cc5c(cc4F)c(=O)ccn5C4CC4)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XDZQLIGHFJAURH-KKZMUTTLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCN(c4cc5c(cc4F)c(=O)ccn5C4CC4)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YGDLOXGFRPUPCF-GUQSTANFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DEASEBUHHBOSPA-CEMCGGFTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BNCQMRKHUNXBSQ-ADWFHHRPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GQNLFSIDVXECPO-OLTMKVJUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VZZHARIFBMQZNG-SIDQRCFCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DZDYHHUAJQWJBD-WYHSCIPGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RPJGECCIKRLNQP-WYHSCIPGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RIRCXGGYLIUEIM-WYHSCIPGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DZUPYTSIULEIPS-TZGFJFSOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZPXQJLQYULOZFK-LOZXHQMQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCc3ccc4c(c3)OCO4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PLLIUAIDYNQDGL-LDSHYKGASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UDNWKWXASMUCIZ-GFPJRSRLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OVLRTFBILNBXSU-WHOUBXIMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AKMLFNAHTZKZPJ-WHOUBXIMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RHBIWKKEAYQKFL-WHOUBXIMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BXVSUWQOVSKFQR-UHFFFAOYSA-N O=C1CCSC2=C1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IPQZTUUOPATJGW-UHFFFAOYSA-N CC1CSC2=C(CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +YKWBUMRDZIZECT-XQNSMLJCSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCC4=C(C3)/C(=N/O)CCS4)c(F)cc2c1=O chembl_34, spark 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQLWGSUVWSPMEK-HIXSDJFHSA-N CC1CSC2=C(CN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)/C1=N/O chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +JTCMIMCNZVQCHK-JJIBRWJFSA-N CO/N=C1\CCSC2=C1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2 chembl_34, spark 6.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NSTYZQOTOWSVCW-NJNXFGOHSA-N CO/N=C1/C2=C(CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C2)SCC1C chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +JTHHLJBUIUFNKA-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCC4=C(C3)C(O)CCS4)c(F)cc2c1=O chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +HWHMJCWPYKNXDY-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC2=C(C1)C(=O)CCS2 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AGQQNOVBAXTRNP-UHFFFAOYSA-N CC1CSC2=C(CN(c3cc4c(cc3N)c(=O)c(C(=O)O)cn4C3CC3)CC2)C1=O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DIODIFAUGXBMCF-XQNSMLJCSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC2=C(C1)/C(=N/O)CCS2 chembl_34, spark 5.5 6.0 [] [] ['Alkaloids'] gram-negative +QSDQFYAAKRJDSV-HIXSDJFHSA-N CC1CSC2=C(CN(c3cc4c(cc3N)c(=O)c(C(=O)O)cn4C3CC3)CC2)/C1=N/O chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +SOIIQOYGNPQBRX-JJIBRWJFSA-N CO/N=C1\CCSC2=C1CN(c1cc3c(cc1N)c(=O)c(C(=O)O)cn3C1CC1)CC2 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MHZJXSJABXZQJD-NJNXFGOHSA-N CO/N=C1/C2=C(CCN(c3cc4c(cc3N)c(=O)c(C(=O)O)cn4C3CC3)C2)SCC1C chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZOFNMEBAUMKRDE-UHFFFAOYSA-N Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC2=C(C1)C(O)CCS2 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FMWKYUYZYMHDGP-UHFFFAOYSA-N Cc1c(N2CCC3=C(C2)C(=O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RGCGMRSWKLMCFU-UHFFFAOYSA-N Cc1c(N2CCC3=C(C2)C(=O)C(C)CS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +DKYAXLCBIGJBIF-JJIBRWJFSA-N Cc1c(N2CCC3=C(C2)/C(=N/O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GEXJSPRRZAAEMM-NCELDCMTSA-N Cc1c(N2CCC3=C(C2)/C(=N/O)C(C)CS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +XXMFJGKILVJUCC-XIEYBQDHSA-N CO/N=C1\CCSC2=C1CN(c1c(N)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1C)CC2 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +ZNRMJFHMJAFXTN-LHLOQNFPSA-N CO/N=C1/C2=C(CCN(c3c(N)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C)C2)SCC1C chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AKXSXXUYYSFWBC-GWGXCSJTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 4.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CJZCCYIDVPQADV-PJGMNUBASA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BVPUNEWRNYUWGF-NDQJJUIVSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KGBGATGQWNKTOK-LIVBHIRFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IKSHNBIQUAZUKM-GWGXCSJTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FRDAAINKBPWFDP-GWGXCSJTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ATHWTLOVYVAAQD-GWGXCSJTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZSQZQAPVCVJJSX-GWGXCSJTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O chembl_34 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XEOWPKIQZDJRFW-BSRMMMFRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LFHRGUYKUBKTMG-BSRMMMFRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 5.0 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JRRLRCKITAFVOA-BSRMMMFRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN)C(N)=O chembl_34 5.0 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FTIDODUYSLIAPU-FBSPNRKSSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MEWKQRUEHYIRPX-ICPBDFQRSA-N COc1ccc(N2C(=O)[C@H]3[C@@H]2[C@H]2[C@H](c4ccccc4)[C@]4(COc5ccccc5C4=O)ON2[C@@H]3C[Se]c2ccccc2)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +ZIWPVCLRNFPHFX-CNIHSITNSA-N COc1ccc(N2C(=O)[C@H]3[C@@H]2[C@H]2[C@H](c4ccc(C)cc4)[C@]4(COc5ccccc5C4=O)ON2[C@@H]3C[Se]c2ccccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LIXZXJSIFGXLJI-CNIHSITNSA-N COc1ccc([C@H]2[C@@H]3[C@H]4[C@H](C(=O)N4c4ccc(OC)cc4)[C@@H](C[Se]c4ccccc4)N3O[C@@]23COc2ccccc2C3=O)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +DYKJQMSCNVWNRK-ICPBDFQRSA-N COc1ccc(N2C(=O)[C@H]3[C@@H]2[C@H]2[C@H](c4ccc(Cl)cc4)[C@]4(COc5ccccc5C4=O)ON2[C@@H]3C[Se]c2ccccc2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WPPNIGGJMGZMCK-ICPBDFQRSA-N COc1ccc(N2C(=O)[C@H]3[C@@H]2[C@H]2[C@H](c4ccc(Br)cc4)[C@]4(COc5ccccc5C4=O)ON2[C@@H]3C[Se]c2ccccc2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SDPIGRPQSMYVCP-FWZIUDTOSA-N COc1ccc(N2C(=O)[C@H]3[C@@H]2[C@H]2[C@H](c4ccccc4)[C@]4(CCc5ccccc5C4=O)ON2[C@@H]3C[Se]c2ccccc2)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ARHFNSZGBYRJBR-LIQODVGQSA-N COc1ccc(N2C(=O)[C@H]3[C@@H]2[C@H]2[C@H](c4ccc(C)cc4)[C@]4(CCc5ccccc5C4=O)ON2[C@@H]3C[Se]c2ccccc2)cc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +OSDZWRGXNLERFI-LIQODVGQSA-N COc1ccc([C@H]2[C@@H]3[C@H]4[C@H](C(=O)N4c4ccc(OC)cc4)[C@@H](C[Se]c4ccccc4)N3O[C@@]23CCc2ccccc2C3=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IAYGFWVETKIQOY-FWZIUDTOSA-N COc1ccc(N2C(=O)[C@H]3[C@@H]2[C@H]2[C@H](c4ccc(Cl)cc4)[C@]4(CCc5ccccc5C4=O)ON2[C@@H]3C[Se]c2ccccc2)cc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +BQQIVJIROMVDFW-FWZIUDTOSA-N COc1ccc(N2C(=O)[C@H]3[C@@H]2[C@H]2[C@H](c4ccc(Br)cc4)[C@]4(CCc5ccccc5C4=O)ON2[C@@H]3C[Se]c2ccccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HLKACVLWVUPWAY-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JAJFZCNUENIBBF-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FSQSSVYXLVXENX-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UMMDKMCSNCHKFV-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OCERBHGPRGSMKS-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UWKQUUBXKOTYDD-UHFFFAOYSA-N Cc1ccc(-c2nc(-c3c(C)[nH]c4ccccc34)[nH]c2-c2ccc(C)cc2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LTFAUQIMLNLOEX-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LXRZNPWCBAWFHV-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[nH]1 chembl_34 5.0 gram-positive +CGZGKFAPGLJOJV-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccc(F)cc2)c(-c2ccccc2)[nH]1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BGLQERYPICKIOT-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccc(Br)cc2)c(-c2ccccc2)[nH]1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DNGNEGDCMBGTMG-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1-c1nc(-c2ccc(-c3ccccc3)cc2)c(-c2ccccc2)[nH]1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +SDEKISRDGQEPLX-UHFFFAOYSA-N Cc1ccc(-c2nc(-c3c(C)[nH]c4ccccc34)[nH]c2-c2ccccc2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OLLZOAQYIWWSFA-UHFFFAOYSA-N Brc1ccc2[nH]cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SJFBDIJRNXAXRM-UHFFFAOYSA-N Fc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(F)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FBJKZQQDKPSHTR-UHFFFAOYSA-N CN(C)c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(N(C)C)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BACISBGFCYUOST-UHFFFAOYSA-N Clc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(Cl)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FEKIITSJHBPSFO-UHFFFAOYSA-N Cc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(C)cc2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +IYIPPDAHNXLMCW-UHFFFAOYSA-N Clc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AORMSLQVQCQSJU-UHFFFAOYSA-N Fc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccccc2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DXLCBBQTFJPUNW-UHFFFAOYSA-N Brc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FSERJCGUYHEAKI-UHFFFAOYSA-N Brc1ccc2[nH]cc(-c3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)[nH]3)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MJDBYMNDZZKKCY-UHFFFAOYSA-N Cc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RGISVIXWCPPDKV-CHARKANRSA-N CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C[C@H](O)CC(=O)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO)C(C)C)[C@@H](C)CC chembl_34 7.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +UTAHJHKZUWFBTO-OIVUKLAESA-N CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C/C=C/C(=O)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO)C(C)C)[C@@H](C)CC chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +KBWBVJMZIOXEBP-ULIOYMGRSA-N CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C[C@H](O)CC(=O)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO)C(C)C)C(C)C chembl_34 7.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +JSPVCJSCSHLERJ-UHFFFAOYSA-N Cn1c2cssc-2c(NC=O)c1=O chembl_34 6.0 4.0 4.5 [] [] ['Alkaloids'] gram-positive +AHXFDRDTTICJPB-UHFFFAOYSA-N CCCCC(=O)Nc1c2sscc-2n(C)c1=O chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +UGZYFXMSMFMTSM-UHFFFAOYSA-N CCC(=O)Nc1c2sscc-2n(C)c1=O chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QVTRVXIOOPJFEZ-UHFFFAOYSA-N CCC(C)C(=O)Nc1c2sscc-2n(C)c1=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +YXMFNQSXFNENRY-GQCTYLIASA-N N#Cc1cccc(/C=C/SC2=NCCS2)c1 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +MBJLXHNDKRMECG-KTKRTIGZSA-N CCOC(=O)/C=C\Sc1ccc2ccccc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VVASWOVSAFFHMW-KHPPLWFESA-N CCOC(=O)/C=C\Sc1ccc(C(C)(C)C)cc1 chembl_34, spark 4.0 5.0 [] [] [] acid-fast +LJOLJFDVOZSGGN-FPLPWBNLSA-N CCOC(=O)/C=C\Sc1nc2ccccc2s1 chembl_34, spark 4.0 5.0 [] [] [] acid-fast +IBXHGZHQDQAOEW-DAXSKMNVSA-N CCOC(=O)/C=C\Sc1ncccn1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VCBZDYRPMUWHRP-HJWRWDBZSA-N CCOC(=O)/C=C\Sc1ccccc1C(=O)OC chembl_34, spark 4.0 4.0 [] [] [] gram-negative +SGFYWWCRHMMFRY-VURMDHGXSA-N CCOC(=O)/C=C\Sc1ccccn1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SWECNMSZQRBVND-KHPPLWFESA-N CCOC(=O)/C=C\Sc1cccc2ccccc12 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MBUMTUNHMLIKNC-FPLPWBNLSA-N CCOC(=O)/C=C\Sc1ccc(O)cc1 chembl_34, spark 4.0 4.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +ZTZXFTDRZAGVIV-ALCCZGGFSA-N CCOC(=O)/C=C\Sc1cccs1 chembl_34, spark 4.0 4.0 [] [] [] gram-negative +JRIMSHKXNHDDQO-KHPPLWFESA-N CCOC(=O)/C=C\Oc1ccc(C(C)(C)C)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-negative +CNKOVTRYZYHMHS-SREVYHEPSA-N CCOC(=O)/C=C\Oc1cccc([N+](=O)[O-])c1 chembl_34, spark 4.0 4.0 4.0 gram-positive +TXKWBDNEQYAHLJ-WAYWQWQTSA-N CCOC(=O)/C=C\Oc1cc(OC)cc(OC)c1 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YYXGWCPKPUNWKB-KHPPLWFESA-N CCOC(=O)/C=C\Oc1cccc2ccccc12 chembl_34, spark 4.0 4.0 ['Cinnamic acids and derivatives', 'Phenanthrenes'] ['Phenylpropanoids (C6-C3)', 'Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YAJUMWGGVHHFMM-KTKRTIGZSA-N CCOC(=O)/C=C\Oc1ccc2ccccc2c1 chembl_34, spark 4.0 4.0 ['Cinnamic acids and derivatives', 'Phenanthrenes'] ['Phenylpropanoids (C6-C3)', 'Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DQHIUHWRENFISH-FPLPWBNLSA-N CCOC(=O)/C=C\Oc1nc2ccccc2s1 chembl_34, spark 4.0 4.0 [] [] [] gram-negative +RSYWRIWMINUNRB-PLNGDYQASA-N CCOC(=O)/C=C\n1nnnc1SC chembl_34, spark 4.0 4.0 [] [] [] gram-negative +HHHKJTRGOVSTRL-UHFFFAOYSA-N Cc1cc(-c2noc(COc3ccc(Cl)cc3C(=O)c3ccccc3)n2)ccc1F chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MEBZTMKUXPQOFN-UHFFFAOYSA-N CC(C)c1ccc(-c2noc(COc3ccc(Cl)cc3C(=O)c3ccccc3)n2)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DBPONAXFYBKUBY-UHFFFAOYSA-N O=C(c1ccccc1)c1cc(Cl)ccc1OCc1nc(-c2ccc(F)c(Cl)c2)no1 chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OKKWZWIRCQZHQH-UHFFFAOYSA-N CCOc1ccc(-c2noc(COc3ccc(Cl)cc3C(=O)c3ccccc3)n2)cc1 chembl_34 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IBXRRFPOYXSWLY-UHFFFAOYSA-N Cc1cc(F)c(-c2noc(COc3ccc(Cl)cc3C(=O)c3ccccc3)n2)cc1F chembl_34 5.0 5.0 [] [] [] gram-positive +CFIRWVJDZQXESP-UHFFFAOYSA-N O=C(c1ccccc1)c1cc(Cl)ccc1OCc1nc(-c2ccc(I)cc2)no1 chembl_34 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IPHRPEPUUFZDNL-UHFFFAOYSA-N O=C(c1ccccc1)c1cc(Cl)ccc1OCc1nc(-c2ccc(F)cc2)no1 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WDLKZTYFHDAMLE-UHFFFAOYSA-N O=C(c1ccccc1)c1cc(Cl)ccc1OCc1nc(-c2ccccc2)no1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GTUGKUHZNHPISO-UHFFFAOYSA-N COc1cc(-c2noc(COc3ccc(Cl)cc3C(=O)c3ccccc3)n2)ccc1F chembl_34 5.0 5.0 [] [] [] gram-positive +XOSDLGHUOOXINO-UHFFFAOYSA-N c1ccc(CN2CCC(Nc3ncnc4c3Cc3ccccc3O4)CC2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FHVRYJINHHFVEX-UHFFFAOYSA-N Cc1ccc(C)c(Nc2ncnc3c2Cc2ccccc2O3)c1 chembl_34 6.0 [] [] [] gram-positive +XFVBCYXQHOQFQM-UHFFFAOYSA-N c1ccc2c(c1)Cc1c(Nc3cccc4ccccc34)ncnc1O2 chembl_34 6.0 [] [] [] gram-positive +NEPYLHVLSWOHSA-UHFFFAOYSA-N Clc1ccc(CNc2ncnc3c2Cc2ccccc2O3)cc1 chembl_34 6.0 4.0 [] [] [] gram-positive +ROBUZPWNXVENAW-UHFFFAOYSA-N c1ccc(CNc2ncnc3c2Cc2ccccc2O3)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +GKAHMYPIWCFGRA-UHFFFAOYSA-N Cc1ccc(Nc2ncnc3c2Cc2ccccc2O3)cc1F chembl_34 4.0 [] [] [] gram-positive +LZHQLRTYRYERPW-UHFFFAOYSA-N c1ccc2c(c1)Cc1c(NC34CC5CCCC(C3)C5C4)ncnc1O2 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SQRDNBMFGXEVTA-UHFFFAOYSA-N Cc1cnc(Nc2ncnc3c2Cc2ccccc2O3)s1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WXGQWNXTPSGPIX-UHFFFAOYSA-N COc1c(OC)c2c3c(nccc3c1OC)C(=O)c1ccccc1-2 chembl_34, spark 5.5 6.0 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +DPBMWJXWUINLQT-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1OC)-c1ccccc1C3=O chembl_34, spark 4.5 5.0 4.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +HFWPFTKIWIPREI-AIEDFZFUSA-N CC(C)[C@H]1CCC[C@@](C)(O)[C@H]2C=C[C@H](C)[C@@H]12 chembl_34 4.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +HHMZGTLMFPVSNL-YTFOTSKYSA-N CC[C@H]1CCC[C@@](C)(CO)[C@H]2C=C[C@H](C)[C@@H]12 chembl_34 4.0 ['Himachalane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +NCEKMDWUHDFBPC-SRQBIAJPSA-N CC[C@H]1CCC[C@@](C)(COC(C)=O)[C@H]2C=C[C@H](C)[C@@H]12 chembl_34 5.0 ['Caryophyllane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +QXADCFRDARLVPG-XNTDXEJSSA-N O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCN(C/C=C/c2ccccc2)CC1 chembl_34 4.0 fungi +BVJGLTBEYDJFOS-KPKJPENVSA-N O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN1CCN(C/C=C/c2ccccc2)CC1 chembl_34 4.0 fungi +HNGOFMPHFBCIGI-VMPITWQZSA-N COc1nn(CCOCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc([N+](=O)[O-])cc12 chembl_34 4.0 fungi +NHQSPPTWJYJGDH-RMKNXTFCSA-N N#Cc1c2ccccc2[n+]([O-])n1C/C=C/c1ccccc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZKJYZIBJTPKHOU-FMIVXFBMSA-N CCOC(=O)c1c(-c2ccccc2)[n+]([O-])c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc2[n+]1[O-] chembl_34 4.0 fungi +SQDCGDBLYIJQCS-YDZHTSKRSA-N C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C(=O)Nc1ccccc1)c(C)[n+]2[O-] chembl_34 4.0 fungi +HKAFPUDHBIOTMQ-DHZHZOJOSA-N Cc1c(C(=O)Nc2ccccc2)[n+]([O-])c2cc(CN3CCN(C/C=C/c4ccccc4)CC3)ccc2[n+]1[O-] chembl_34 4.0 fungi +SKFBCDAXCFVQHF-CXUHLZMHSA-N C=CCNC(=S)N/N=C/c1ccc2c(c1)=[N+]([O-])C(C)(C)[N+]=2[O-] chembl_34 4.0 fungi +BHQGQOGLFLIOEC-PLDLVWSBSA-N COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccccc2Cl)c(OC)c1 chembl_34 1.0 2.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UWLBYYURTJUKJO-MUKQYHNNSA-N COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccc(Br)cc2)c(OC)c1 chembl_34 1.5 1.0 2.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DHYPWELNRRGYCA-ZRRRIMNBSA-N COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2cccc(Cl)c2)c(OC)c1 chembl_34 1.0 1.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YXQFMWMNCPMDLP-MUKQYHNNSA-N COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccc(Cl)cc2)c(OC)c1 chembl_34 2.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZSJPCUMKXAOTBV-MUKQYHNNSA-N COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccc(F)cc2)c(OC)c1 chembl_34 1.5 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZJYLBSQMVICXHY-OXDRJTIVSA-N COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccc(Cl)cc2Cl)c(OC)c1 chembl_34 1.5 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VPBUWGHBDLLYHZ-VPBZEXNUSA-N COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccc(C)cc2)c(OC)c1 chembl_34 1.0 2.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VCSYHMJZZDTKKP-UPPLYTMDSA-N COc1cccc(/C(Cl)=C/C=C/C(=O)c2c(O)cc(OC)cc2OC)c1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OZBQUBOYPCWCBR-ZETDYYLHSA-N COc1ccc(/C(Cl)=C/C=C/C(=O)c2c(O)cc(OC)cc2OC)c(OC)c1 chembl_34 1.0 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SDFRKKSFHLCPIQ-VPBZEXNUSA-N COc1ccc(/C(Cl)=C/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 chembl_34 1.0 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ISGUHHCRINKLNY-JSIDKUHLSA-N COc1cc(OC)cc(/C(Cl)=C/C=C/C(=O)c2c(O)cc(OC)cc2OC)c1 chembl_34 1.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RMJYNSLAFVSROX-UHFFFAOYSA-N Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SSLYPRNYUREGOK-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LUYIJRJDBIBYJX-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PSHFKOWQZWJXTE-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +LVVXZNFMTRKBQM-UHFFFAOYSA-N Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cn(-c4ccccc4)nc3-c3ccccc3)C2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OOPOXNRUQYRFNF-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FQVCPTGTKYYYRJ-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NBVDEZXYIWUOCQ-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PANONSOECUHHOR-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XUQOPPKJVUQVPR-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +POXAZSCOPKTIKA-UHFFFAOYSA-N NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RVMTWEIXMQQHTC-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1nnc2ccccc21)c1ccc(F)cc1F chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AKRKUUNWYVEKJB-UHFFFAOYSA-N Cc1cc2nnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2cc1C chembl_34 4.0 [] [] ['Alkaloids'] fungi +YMEKNVKFGJJVSA-UHFFFAOYSA-N Cc1cc2nn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nc2cc1C chembl_34 5.0 [] [] ['Alkaloids'] fungi +LBYHCXDYSHTBJO-UHFFFAOYSA-N O=[N+]([O-])c1ccc2c(c1)nnn2CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 fungi +BHEHQQJOAJYSOE-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2c1 chembl_34 4.0 fungi +BFNAGQZRDWVRHH-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1nnc2cc(Cl)ccc21)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +DZMKCQSTLGEBGQ-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1nnc2ccc(Cl)cc21)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +WIOHCMPIMTWFLJ-UHFFFAOYSA-N Cc1ccc2c(c1)nnn2CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +MNCDZMUQJSWFFC-UHFFFAOYSA-N Cc1ccc2nnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +REOPSFUNNPFPIR-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1nnc2cc(F)ccc21)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +VTMCRSGRBIWXOS-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1nnc2ccc(F)cc21)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +JWXWUCDQBFASHF-UHFFFAOYSA-N COc1ccc2c(c1)nnn2CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UPUKFMFYNYWMDX-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1nnc2cccnc21)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +WWYUUQYLTXYLBK-VQHVLOKHSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1 chembl_34 4.5 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +OOOVNHOIFALTIZ-SOFGYWHQSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1F chembl_34 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +ZBVTYCHAECZWPS-SOFGYWHQSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1Cl chembl_34 4.0 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +BLBIAYPHFDTXAX-SOFGYWHQSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1Br chembl_34 4.0 4.0 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +PXFQYERIXZVNLU-FNORWQNLSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(F)c1 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +HQSAGGSYGVYRMT-FNORWQNLSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(Cl)c1 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +TZHUQPKFHCNXMK-FNORWQNLSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(Br)c1 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +MLPHDUQOZKAGHK-KRXBUXKQSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(F)cc1 chembl_34 5.0 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +QLFZPAXTWPSTQC-KRXBUXKQSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(Cl)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ALPZTNNLEIYSMJ-KRXBUXKQSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(Br)cc1 chembl_34 5.0 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +PDBFFXOPMVKXDS-VQHVLOKHSA-N Cc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KFABJEHFICPFBB-SOFGYWHQSA-N Cc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1 chembl_34 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +LAIQRLYWSPLUFU-WEVVVXLNSA-N Cc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 chembl_34 6.0 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AWFUHISUKJQLHQ-VQHVLOKHSA-N COc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +DVEFFLBSEMHSOV-SOFGYWHQSA-N COc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1 chembl_34 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +MGXQKQSEWXXTPE-YCRREMRBSA-N COc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1 chembl_34 5.0 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +JMFPEICQTJDKBP-KRXBUXKQSA-N O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.0 4.0 gram-positive +XOOAHGQKVZNTHU-VMPITWQZSA-N CCNC(=O)/C=C/c1ccc(O)cc1 chembl_34 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PVTAJGPUZOLNFL-BJLOMENOSA-N CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +BATUORYJCLTZTR-OELDTZBJSA-N C[C@H](CCC(=O)NN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +YECSLWGWOLOJSG-ODCCOFKTSA-N C[C@H](CCC(=O)N/N=C/c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +PWRKYJDJAHYPKB-PETHVLMXSA-N C[C@H](CCC(=O)N/N=C/c1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +MKGQNBGMZNDNOK-PETHVLMXSA-N C[C@H](CCC(=O)N/N=C/c1ccc(Cl)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +PONYUGSWXDTKFZ-PETHVLMXSA-N C[C@H](CCC(=O)N/N=C/c1ccc(Br)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +VUPQBYKEGVOMTO-BEPDHVCNSA-N Cc1ccc(/C=N/NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1 chembl_34 5.0 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ZAXOSSVTSVSUHW-HELMPDKKSA-N COc1ccc(/C=N/NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1 chembl_34 5.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +OWFJBYHCKALPBW-QZNRZTFPSA-N C[C@H](CCC(=O)N/N=C/c1ccc(C#N)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 gram-positive +AFYBVPPTLPKYTK-KBGDFIDISA-N C[C@H](CCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 gram-positive +HTVNQKXISQBBOD-PETHVLMXSA-N C[C@H](CCC(=O)N/N=C/c1cccc(Cl)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +YBCSGVBSHKFABO-RSAFYJGOSA-N C[C@H](CCC(=O)N/N=C/c1ccccc1Br)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.5 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +VTNHJIGHCFOUHS-GEWWGVSWSA-N C[C@H](CCC(=O)N/N=C/c1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +NTRXYKHLNHUBEC-VZEDUDFJSA-N COc1cccc(/C=N/NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)c1OC chembl_34 5.0 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +QSCXZTHDMVQBEV-FPQGBSPUSA-N COc1ccc(OC)c(/C=N/NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)c1 chembl_34 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +QDKWYENSTRTTRQ-TYWSDHITSA-N C[C@H](CCC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 gram-positive +NKSWLMUZSRWUAR-PKKXBNDTSA-N C[C@H](CCC(=O)N/N=C/c1cc2ccccc2[nH]1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +KUWOWFRZDUOODZ-ITYQNRBQSA-N COc1ccc2[nH]cc(/C=N/NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)c2c1 chembl_34 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +CSLGMMSRWQHCEI-GGTKUPKFSA-N C[C@H](CCC(=O)N/N=C/c1ccco1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ASRVUHKFLHCMGV-GGTKUPKFSA-N C[C@H](CCC(=O)N/N=C/c1cccs1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +AFWJZHXJHAEETQ-ZXIDDYGHSA-N C[C@H](CCC(=O)N/N=C/c1ccc[nH]1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +BDWVAAGYVFNCNX-ASZFNXOOSA-N C[C@H](CCC(=O)N/N=C/c1ccccn1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 5.0 ['Cholane steroids', 'Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +BMJFQEWUPICQPP-WSDLNYQXSA-N COc1ccc(/C=N/n2c(S)nnc2CCNc2nc3ccccc3s2)cc1OC chembl_34, spark 3.5 4.0 [] [] ['Alkaloids'] gram-negative +WHUYWBSWVPNFAT-LPYMAVHISA-N CN(C)c1ccc(/C=N/n2c(S)nnc2CCNc2nc3ccccc3s2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HAUYZHLTCMZXLJ-SRZZPIQSSA-N Sc1nnc(CCNc2nc3ccccc3s2)n1/N=C/c1ccccc1Cl chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IYZFRTLPWGJQTH-RGVLZGJSSA-N O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2CCNc2nc3ccccc3s2)c1 chembl_34, spark 4.0 4.0 gram-positive +SWFRZLIMYGHZNC-RGVLZGJSSA-N O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1CCNc1nc2ccccc2s1 chembl_34, spark 4.0 4.0 gram-positive +ASCPECYACIHFOA-RGVLZGJSSA-N Oc1ccc(/C=N/n2c(S)nnc2CCNc2nc3ccccc3s2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WOTMBDTYQQYTSP-UDWIEESQSA-N Sc1nnc(CCNc2nc3ccccc3s2)n1/N=C/c1ccccc1 chembl_34, spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +LFYJSSARVMHQJB-QIXNEVBVSA-N C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C chembl_34 6.0 5.5 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-positive +KLWKVZWSRSGVHJ-UPTIQUDWSA-N C=C[C@@](C)(/C=C/c1ccc(OC(C)=O)cc1)CCC=C(C)C chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-negative +JQPZJZUJFGLNKH-OCKXMSAZSA-N C=C[C@@](C)(/C=C/c1ccc(OC)cc1)CCC=C(C)C chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BTJMSUXSMSSTFH-LGWIYPFBSA-N C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC/C=C(/C)C=O chembl_34 4.0 4.0 [] [] ['Terpenoids'] gram-positive +WHJYECILXDIKJA-AVNQGEAYSA-N C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC1OC1(C)C chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UTULJPIKXHBBCG-NCUBBLFSSA-N C=C[C@@](C)(/C=C/c1ccc(O)c([N+](=O)[O-])c1)CCC=C(C)C chembl_34 4.0 4.0 gram-positive +BKVDKBGINROADH-NCUBBLFSSA-N C=C[C@@](C)(/C=C/c1ccc(O)c(N)c1)CCC=C(C)C chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WTLVMEPXYONHDA-GOSISDBHSA-N CC[C@](C)(CCCC(C)C)CCc1ccc(O)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +SSSVQGSJWLPDMB-STEACYEYSA-N COc1ccccc1/C=C/[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YUBDDAFYPBAOLK-STEACYEYSA-N COc1ccc(/C=C/[C@@](C)(/C=C/c2ccc(O)cc2)CCC=C(C)C)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZBPNXPAFSOONFR-CJQREAPYSA-N CC(C)=CCCC(C)(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1 chembl_34 6.0 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YUBDDAFYPBAOLK-NSDNEPAYSA-N COc1ccc(/C=C/[C@](C)(/C=C/c2ccc(O)cc2)CCC=C(C)C)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DKNMUVRHGPYVSU-SUBODWTQSA-N CC(C)=CCC[C@](C)(/C=C/c1ccc(O)cc1)/C=C/c1ccc(F)cc1 chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KZIODUVAGDWQHQ-SUBODWTQSA-N CC(C)=CCC[C@@](C)(/C=C/c1ccc(N)cc1)/C=C/c1ccc(O)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YIFMMGGZOJCFES-HOKTUVNQSA-N COc1ccc(/C=C/[C@@](C)(/C=C/c2ccc(O)cc2)CCC=C(C)C)cc1C=O chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CRTSMVKMBZNIQT-HOKTUVNQSA-N COc1ccc(/C=C/[C@@](C)(/C=C/c2ccc(O)cc2)CCC=C(C)C)cc1CO chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IIDUXQIFTMUEBK-BAKYTSDKSA-N CCCOc1ccc(/C=C/[C@@](C)(/C=C/c2ccc(O)cc2)CCC=C(C)C)cc1Cl chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LKYMYHKPURVJNQ-UHFFFAOYSA-N COc1cc(OC)c2c(c1)OC(CN1CCN(C)CC1)(CN1CCN(C)CC1)C2=O chembl_34 4.0 4.5 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +OCWIEQWAWXTQIY-UHFFFAOYSA-N COc1cc(OC)c2c(c1)OC(CN1CCOCC1)(CN1CCOCC1)C2=O chembl_34 4.5 5.0 5.0 [] [] ['Polyketides'] fungi +AMNUFWKDOWVXMD-UHFFFAOYSA-N COc1cc(OC)c2c(c1)OC(CN1CCCCC1)(CN1CCCCC1)C2=O chembl_34 5.0 5.0 4.5 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +QEUPMUKENQOQSF-UHFFFAOYSA-N COc1cc(OC)c2c(c1)OC(CN1CCCC1)(CN1CCCC1)C2=O chembl_34 5.0 5.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +AQFQYHOCZRDZBP-UHFFFAOYSA-N CCN(CC)CC1(CN(CC)CC)Oc2cc(OC)cc(OC)c2C1=O chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BHVNDWFZTGOYTN-UHFFFAOYSA-N CCCCN(CCCC)CC1(CN(CCCC)CCCC)Oc2cc(OC)cc(OC)c2C1=O chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +SLNWNQCYFYEVDH-UHFFFAOYSA-N COc1cc(OC)c2c(c1)OC(CN(C)C)(CN(C)C)C2=O chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +FOBDTMSQTKPDBN-UHFFFAOYSA-N CCN1CCN(CC2(CN3CCN(CC)CC3)Oc3cc(OC)cc(OC)c3C2=O)CC1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RBPRQAXHPFAQCC-UHFFFAOYSA-N CCN(C)CC1(CN(C)CC)Oc2cc(OC)cc(OC)c2C1=O chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +DGOLHSSKYFYWCW-UHFFFAOYSA-N Clc1nc2ccccc2cc1Cn1cc(-c2ccccc2)nn1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KVQAIPYNZZWONO-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(Cn3cc(-c4ccccc4)nn3)cc2c1 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SODKXVSFQCEFSE-UHFFFAOYSA-N Cc1ccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MEJOITCXEFBQCV-UHFFFAOYSA-N Cc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KDOGWHWDPXMONY-UHFFFAOYSA-N COc1ccc2nc(Cl)c(Cn3cc(-c4ccccc4)nn3)cc2c1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +IZTFKKFRYUHVKQ-UHFFFAOYSA-N COc1ccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc2c1 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QVSPODSGSIXYJN-UHFFFAOYSA-N CCc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZLHYXNJDNRPVTL-UHFFFAOYSA-N CCOc1ccc2nc(Cl)c(Cn3cc(-c4ccccc4)nn3)cc2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GANBPFIPMFOWMC-BQYQJAHWSA-N O=S(=O)(/C=C/S(=O)(=O)c1ccc(Cl)cc1)CC1=NCCO1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +SOHSGJMQLBDTFB-UHFFFAOYSA-N O=S(=O)(CC1=NCCS1)c1c[nH]cc1S(=O)(=O)c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NGHZORLFEAELND-UHFFFAOYSA-N O=S(=O)(CC1=NCCS1)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +IFQSZQMTBKCLOF-UHFFFAOYSA-N CCN(CC)C(=O)Nc1ccc(F)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DKDRNNPBCZEWAX-UHFFFAOYSA-N CCN(CC)C(=O)Nc1ccccc1F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZIHPLLPNBNZEML-UHFFFAOYSA-N CCN(CC)C(=O)Nc1ccc(F)cc1F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HSAGFECTAIXETP-UHFFFAOYSA-N CCN(CC)C(=O)Nc1ccc(Br)cc1 chembl_34 5.0 5.0 [] [] [] fungi +VNFQCEIAWZAABJ-UHFFFAOYSA-N CC(C)c1ccc(NC(=O)N2CCOCC2)cc1 chembl_34 5.0 5.0 [] [] [] fungi +UZBQYMOMBCVALW-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)N1CCOCC1 chembl_34 5.5 5.0 [] [] [] gram-negative +OKWDMSNRXXZXDP-UHFFFAOYSA-N O=C(Nc1ccccc1F)N1CCOCC1 chembl_34 6.0 5.5 6.0 [] [] [] fungi +ZSQHUOYESWUTAZ-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1F)N1CCOCC1 chembl_34 5.0 5.0 [] [] [] fungi +MCVRHXACQWHJGA-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1)N1CCOCC1 chembl_34 5.0 [] [] [] gram-negative +FBERYZTYQAOOQK-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1Cl)N1CCOCC1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +UHWYGTLTHZSVMT-UHFFFAOYSA-N O=C(Nc1ccccc1Cl)N1CCOCC1 chembl_34 6.0 6.0 [] [] [] gram-positive +MNKRJSJKVHUXIG-UHFFFAOYSA-N O=C(Nc1ccccc1)N1CCOCC1 chembl_34 5.0 [] [] [] gram-negative +SZSAAHFMPUDLMZ-UHFFFAOYSA-N Cc1ccc(NC(=O)N2CCOCC2)cc1 chembl_34 5.0 4.0 [] [] [] gram-negative +DUSIRDNEFPXFKH-UHFFFAOYSA-N COc1ccc(NC(=O)N2CCOCC2)cc1 chembl_34 5.0 5.0 [] [] [] fungi +DVHLMCLVBHQKIK-UHFFFAOYSA-N O=C(Nc1cc(Cl)cc(Cl)c1)N1CCOCC1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JURQACMECYFIJA-UHFFFAOYSA-N CCN(CC)C(=O)Nc1ccc(C(C)C)cc1 chembl_34 5.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +FVPMADDKPZMFJD-UHFFFAOYSA-N O=C(N1CCOCC1)N1CCCc2ccccc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +BAKFPLBOUCWWKE-UHFFFAOYSA-N O=C(Nc1cccc2cccnc12)N1CCOCC1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +JTPIABKTUSOGLT-UHFFFAOYSA-N O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N1CCOCC1 chembl_34 4.0 5.0 5.0 [] [] [] fungi +HOAZNUFISNNSGM-UHFFFAOYSA-N CCN(CC)C(=O)Nc1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +JUCFFHOHNXJNAR-UHFFFAOYSA-N Nc1nc(=S)[nH]c2c1c(-c1ccccc1)c(-c1ccccc1)n2Cc1ccccc1 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +NVMVMVBKPQOUQY-UHFFFAOYSA-N Cc1c(-n2c(N)c(C#N)c(-c3ccccc3)c2-c2ccccc2)n(C)n(-c2ccccc2)c1=O chembl_34 3.0 gram-positive +LGECBIWAGRAFTH-UHFFFAOYSA-N S=c1[nH]c(=S)c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2[nH]1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +MTVMCAVIRSCQSX-UHFFFAOYSA-N CCCCC(O)CCCCCCCCCCCCCCCCCCCC(=O)CCC chembl_34 4.0 ['Fatty alcohols', 'Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +ICCTZARHLGPHMT-WFSFLELISA-N CCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 4.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +KIGOXANJBVQEHO-KBCRJLLNSA-N C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC[C@H](C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +ZVFNKSWJOWNILX-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCCC1CCCCC1 chembl_34 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] acid-fast +RDWUOKKSOYENMQ-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCC1CCCCC1 chembl_34 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] acid-fast +MQYXUWHLBZFQQO-QGTGJCAVSA-N C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +ODSSDTBFHAYYMD-YOJQYFTNSA-N C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +UMRPOGLIBDXFNK-ZYGITSNFSA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +ULJXDXSBXDSMLE-UHFFFAOYSA-N COc1c(O)cc2ccc(=O)oc2c1OC chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +VFSRKCNYYCXRGI-AQLGBOJESA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +HCXVJBMSMIARIN-PHZDYDNGSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34, spark 6.0 4.5 4.0 ['Cholestane steroids', 'Stigmastane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +PRNFXRJMEAUSFT-QBTJJOFXSA-N O=C(/C=C\C=C/CCCCCCCCCCCCCCCCCO)N1CCCCC1 chembl_34 4.0 [] [] ['Fatty acids'] acid-fast +NRAYLTGUCYPLFK-LCOJETABSA-N O=C(/C=C\C=C/CCCCCCCCCCCCCCCCCO)N1CCC[C@@H](O)C1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +TVRMJWHLHMOUHI-AUGXRQBFSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 4.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +JXDQIFYLLJWKEV-ZXAFJEAXSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 4.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +VWDLOXMZIGUBKM-AUGXRQBFSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 4.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +ZLIHRGDEFDFVOK-ZRDIBKRKSA-N O=C(O)CNC(=O)/C=C/CCCCCCCCCC=C(Br)Br chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +CHBLZQUBPPJXIU-ZRDIBKRKSA-N O=C(O)CCNC(=O)/C=C/CCCCCCCCCC=C(Br)Br chembl_34 5.0 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +KYVRLHOBICGUEZ-JLHYYAGUSA-N O=C(O)CCCNC(=O)/C=C/CCCCCCCCCC=C(Br)Br chembl_34 5.5 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +IMOOOXBXMZDXQL-ZDJZVTAXSA-N O=C(/C=C/CCCCCCCCCC=C(Br)Br)N[C@H](C(=O)O)c1ccccc1 chembl_34 5.0 [] [] ['Fatty acids'] gram-positive +BJXBYWAHDZGMQH-NXNYUAIASA-N O=C(/C=C/CCCCCCCCCC=C(Br)Br)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +RNFXWGVJWRJLCU-VSOYFRJCSA-N CC(C)C[C@H](NC(=O)/C=C/CCCCCCCCCC=C(Br)Br)C(=O)O chembl_34 5.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +ASJBFCPBHXEJFU-DKGMDFAASA-N O=C(O)[C@@H]1CCCN1C(=O)/C=C/CCCCCCCCCC=C(Br)Br chembl_34 5.0 [] [] [] gram-positive +ASJBFCPBHXEJFU-HFQYIWAZSA-N O=C(O)[C@H]1CCCN1C(=O)/C=C/CCCCCCCCCC=C(Br)Br chembl_34 5.0 [] [] [] gram-positive +WOLYRWLYKIFPBO-GVYCEHEKSA-N C[N+](C)(C)CCNC(=O)/C=C/CCCCCCCCCC=C(Br)Br.[Cl-] chembl_34 5.0 gram-positive +UIUODNOPUJXPHE-UHFFFAOYSA-N Nn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 chembl_34, spark 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZWUIFVORRHZAOL-UHFFFAOYSA-N Nn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 chembl_34, spark 3.5 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HLIQAKQJQUOGKK-UHFFFAOYSA-N Nn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 chembl_34, spark 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QHAJBBFCPBTASE-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2nnc3n2N=C(Nc2ccccc2)CS3)cc1 chembl_34, spark 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KVJPDXKIYHVYQI-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3n2N=C(Nc2ccccc2)CS3)cc1 chembl_34, spark 3.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RFHHGRDHQPJSOG-UHFFFAOYSA-N Nn1c(SCC(=O)O)nnc1-c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 3.5 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RECAHXVRYHXMLU-UHFFFAOYSA-N Nn1c(SCC(=O)O)nnc1-c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 chembl_34, spark 4.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BGJYHXRCZNNMNM-UHFFFAOYSA-N Nn1c(SCC(=O)O)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 chembl_34, spark 3.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZMQXZPXTRZXYLW-UHFFFAOYSA-N O=C1CSc2nnc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n2N1 chembl_34, spark 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FMXNSUHDTZVEED-UHFFFAOYSA-N O=C1CSc2nnc(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)n2N1 chembl_34, spark 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LYHBJPWHOCPRKV-UHFFFAOYSA-N O=C1CSc2nnc(-c3ccc(S(=O)(=O)c4ccc(Br)cc4)cc3)n2N1 chembl_34, spark 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VPZWLAZEFRFTDT-UHFFFAOYSA-N O=c1[nH]n2c(-c3ccc(S(=O)(=O)c4ccc(Br)cc4)cc3)nnc2sc1=O chembl_34, spark 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XVOZOKOVADOUIQ-UHFFFAOYSA-N CCOC(=O)C1Sc2nnc(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)n2NC1=O chembl_34, spark 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DMKNXKIUSPUYQP-UHFFFAOYSA-N CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(CC)CC chembl_34 5.0 fungi +ZCPFYOGOKWFEAO-UHFFFAOYSA-N CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN chembl_34 4.0 fungi +YYHBTPSUXCWOJL-HNNXBMFYSA-N CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[C@H](N(C)C)C1 chembl_34 5.0 fungi +YYHBTPSUXCWOJL-OAHLLOKOSA-N CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[C@@H](N(C)C)C1 chembl_34 4.5 fungi +IJMBITMFGUGTSX-AWEZNQCLSA-N Cc1cc(N2CC[C@H](N(C)C)C2)n2c(nc3ccccc32)c1C#N chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FFYZNGCSUDDZGO-ZDUSSCGKSA-N Cc1c(F)c(N2CC[C@H](N(C)C)C2)n2c(nc3ccccc32)c1C#N chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VPHJKPQPNWZCAL-KRWDZBQOSA-N CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[C@H](N(C)C)C1 chembl_34 6.0 fungi +WLXGZPNQLOLBCI-HNNXBMFYSA-N Cc1c(CCO)c(N2CC[C@H](N(C)C)C2)n2c(nc3ccccc32)c1C#N chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +IUPCPOQPGDQUDS-KRWDZBQOSA-N CC(=O)OCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[C@H](N(C)C)C1 chembl_34 5.0 fungi +GBFXFTNXIIOARQ-IBGZPJMESA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2c(nc3ccccc32)c1C#N chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +TTXWWBFJFKHBOR-IBGZPJMESA-N CN(C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3nc4ccccc4n23)C1 chembl_34 5.5 fungi +WGEGPIRBSMWCPA-YFNGHYIGSA-N CC[C@@H](C)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QYERMYILGLMGMX-SVEHJYQDSA-N CCCCCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +MAHOPDUPWGZCEN-HOFKKMOUSA-N CCCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 3.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-negative +FOPBITYKVRLSMJ-RPGKNFCHSA-N CCCC/C=C\CCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)cc1 chembl_34, spark 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +SBOSKNYPGKQOHU-UHFFFAOYSA-N COc1c(N2CCCC(N(C)CCN3C(=O)C(=O)c4ccccc43)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XQPVMRWAXMNZAC-UHFFFAOYSA-N COc1c(N2CCCC(N(C)CCN3C(=O)C(=O)c4cc(F)ccc43)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AHPCJOZYLUXMNW-QCKNELIISA-N COc1c(N2CCCC(N(C)CCN3C(=O)/C(=N/O)c4ccccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MZATVDDUDKLASU-WGPBWIAQSA-N COc1c(N2CCCC(N(C)CCN3C(=O)/C(=N/O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FZBPCNUFGBSWBC-HMZBKAONSA-N CO/N=C1/C(=O)N(CCN(C)C2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccccc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SUXIIPMUHXBLRJ-MHTZHOPKSA-N CO/N=C1/C(=O)N(CCN(C)C2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccc(F)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VEBMHVVUUGFXGR-MUGXBBEHSA-N CCO/N=C1/C(=O)N(CCN(C)C2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccccc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NQIZFASFSAUJHT-DNGXXSEMSA-N CCO/N=C1/C(=O)N(CCN(C)C2CCCN(c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)C2)c2ccc(F)cc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PAMSOSARJJQNEZ-IVQJCJPDSA-N COc1c(N2CCCC(N(C)CCN3C(=O)/C(=N\NC(N)=S)c4ccccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JAOUUWGCFHMXAV-NQUVTRGKSA-N COc1c(N2CCCC(N(C)CCN3C(=O)/C(=N\NC(N)=S)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IROBKJPICKQLQU-IVQJCJPDSA-N COc1c(N2CCCC(N(C)CCN3C(=O)/C(=N\NC(N)=O)c4ccccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DAOATIUTUOJFQZ-NQUVTRGKSA-N COc1c(N2CCCC(N(C)CCN3C(=O)/C(=N\NC(N)=O)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MUMJPALHSODHBD-NXKIGICWSA-N COc1c(N2CCCC(N(C)CCN3C(=O)/C(=N\Nc4ccccc4)c4ccccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DQWGMGZRNHQANW-RZLPTWENSA-N COc1c(N2CCCC(N(C)CCN3C(=O)/C(=N\Nc4ccccc4)c4cc(F)ccc43)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MGQLHRYJBWGORO-UHFFFAOYSA-N CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 5.0 6.0 5.0 [] [] ['Alkaloids'] gram-negative +FLVIMMMSBJOTRJ-DJKKODMXSA-N NC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1 chembl_34 4.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NEYWWNRSGGRQIC-DNTJNYDQSA-N NC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FWWIXZNNVHZXIC-KEBDBYFISA-N CNC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SWXYQTWMQNWNGH-MWRNPHMMSA-N Oc1cc(F)ccc1/C=N/Nc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZGNYPKRGSTUVJI-LODFRUGASA-N FC(F)C(F)(F)Oc1cccc(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZVUNESMRPFCKGG-JQAMDZJQSA-N COc1ccc(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)cc1O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RKOPXGUBUTYXNB-OXUBWTJQSA-N COc1ccc(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(F)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NETYTYMVFPXVMX-LIMNOBDPSA-N FC(F)(F)c1cc(N/N=C/c2cccs2)c2cccc(C(F)(F)F)c2n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PYPFNVKSAIZHOT-YCPBAFNGSA-N FC(F)(F)c1cc(N/N=C/c2cccnc2)c2cccc(C(F)(F)F)c2n1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ABGCPGKINPHLTF-KIBLKLHPSA-N FC(F)(F)c1cc(N/N=C/C2CCCCC2)c2cccc(C(F)(F)F)c2n1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FSGSGLZRHVDYRT-GESPGMLMSA-N FC(F)(F)Oc1cccc(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZXEBRBCRDRPSDE-KBKYJPHKSA-N CCCCCCC/C=N/Nc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KHTUUDHCBVBJER-ZXKDJJQISA-N FC(F)(F)c1cc(N/N=C/c2cocc2Br)c2cccc(C(F)(F)F)c2n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DVQKMRBNTOSMOU-GFXGDVFHSA-N FC(F)(F)c1cc(N/N=C/c2c[nH]cn2)c2cccc(C(F)(F)F)c2n1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IBNQHFYEBPSCCZ-GFXGDVFHSA-N Cn1cc(Cl)c(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)n1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZHKSCCHMHRDIQM-YPXUMCKCSA-N FC(F)(F)c1cc(N/N=C/c2ccc3c(c2)CCO3)c2cccc(C(F)(F)F)c2n1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +GFZPJUPDDOZXPE-PGGKNCGUSA-N Cn1cccc1/C=N/Nc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BOVLPDQPIRIGIA-ZNLRHDTNSA-N FC(F)(F)c1cc(N/N=C/c2ccc3nonc3c2)c2cccc(C(F)(F)F)c2n1 chembl_34, spark 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GDQFXXOLGMCLRJ-JQAMDZJQSA-N Cn1nnc2cc(/C=N/Nc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)ccc21 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KWMUWWSRTQJSAG-VYVUJPJFSA-N Cc1cccc2c(/C=N/Nc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c[nH]c12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NVDHCCCBPVKDAT-MWRNPHMMSA-N CC(=O)OCc1ccc(/C=N/Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)o1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZYTQHUNICKGTEK-KXEZBXAJSA-N Cc1nc[nH]c1/C=N/Nc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LKTVUZJXMLREGO-VYVUJPJFSA-N COc1ccc2[nH]cc(/C=N/Nc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NRNMDJYBZVEJMN-UHFFFAOYSA-N O=C(NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)Nc1ccc(F)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YWGIHDQCVLCKIZ-UHFFFAOYSA-N N#Cc1cccc(NC(=O)NNc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CEBDBGGTLBLCBP-UHFFFAOYSA-N COc1ccccc1NC(=O)NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NRNUITCNSPTKNY-UHFFFAOYSA-N Cc1cc(C)cc(NC(=O)NNc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AZUIEFXSTHRKKI-UHFFFAOYSA-N CCCCCNC(=O)NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WFTZDYBMIVSHGN-UHFFFAOYSA-N Fc1ccccc1NC(=S)NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DABIXQYERJNZTD-UHFFFAOYSA-N COCCNC(=S)NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +APKCAKHSITZGMN-UHFFFAOYSA-N O=C(NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)Nc1cccc(Cl)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SQRHLGYXTXOMII-UHFFFAOYSA-N CC1=NN(C2CC(C(F)(F)F)Nc3c2cccc3C(F)(F)F)C(=O)C1 chembl_34, spark 5.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XUZLGRCIUWTPPH-UHFFFAOYSA-N O=C1CC(CCc2ccc3c(c2)OCO3)=NN1C1CC(C(F)(F)F)Nc2c1cccc2C(F)(F)F chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FMSXPQBTIIAFPL-UHFFFAOYSA-N O=C1CC(c2ccccc2)=NN1C1CC(C(F)(F)F)Nc2c1cccc2C(F)(F)F chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BUFFIBMYZIZXSJ-UHFFFAOYSA-N O=C1CC(c2ccncc2)=NN1C1CC(C(F)(F)F)Nc2c1cccc2C(F)(F)F chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TTWGZBYIPOMXTQ-UHFFFAOYSA-N O=C(NCc1ccc(Oc2cccc(F)c2)s1)c1ccc2ncccc2c1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OTPCLNJGKRYWKQ-UHFFFAOYSA-N O=C(NCc1ccc(Oc2ccccc2)s1)c1cnc2[nH]ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NHJWVGQYRNOLBS-UHFFFAOYSA-N Nc1ccc(C(=O)NCc2ccc(Oc3cccc(F)c3)s2)cn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MTYNEIUFXQHBPH-UHFFFAOYSA-N Nc1ncccc1C(=O)NCc1ccc(Oc2cccc(F)c2)s1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +OIVIWRVRHHBZNP-UHFFFAOYSA-N Nc1ccc(C(=O)NCc2ccc(Oc3ccccc3)s2)c(N)n1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YZJCAXNWRNEGKB-UHFFFAOYSA-N Nc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)s2)c(N)n1 chembl_34 6.0 [] [] [] fungi +SMTGNCHTVBJOJF-UHFFFAOYSA-N Nc1ncccc1C(=O)NCc1ccc(Cc2ccccc2)s1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WCAVKYHIWOXXMB-UHFFFAOYSA-N CCCCc1ccc(Cc2nccc3ccccc23)cc1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +QCXLPHYWFHGXKW-KIHQHCLZSA-N CN1CCCC1C(=O)NC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XGHREZCEZRLJPI-GLAVAEGZSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNS(=O)(=O)c3ccccc3)CS[C@H]12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XLODIDJTTDHAEA-ZHBFVYIWSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNS(=O)(=O)c3csc(Cl)c3)CS[C@H]12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DONKWRNFEWWDDJ-VEODLMPRSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNC(=O)C3CCCN3C)CS[C@H]12)c1csc(N)n1 chembl_34 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LZHSGHUVBIDBJK-RUIBIZCFSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNC(=O)c3cccnc3)CS[C@H]12)c1csc(N)n1 chembl_34 5.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DYKMZYWTZZXTHQ-CNUIXJAOSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNS(=O)(=O)c3cccnc3)CS[C@H]12)c1csc(N)n1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UBKUMWIORHVTDJ-UYPKMIPRSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C/CNS(=O)(=O)c4ccccc4)CS[C@H]23)c(Cl)s1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RAFCOILQKHOBGN-AIWUHNDLSA-N Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C/CNS(=O)(=O)c4cccnc4)CS[C@H]23)c(Cl)s1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WRNMZKLXTCINBL-KKWNIVCJSA-N CN1CCCC1C(=O)NC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccc4ccccc4c3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KFLFJLQBRYIZNR-ZOHBHSSYSA-N O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNC(=O)c3cccnc3)CS[C@H]12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NMBSFXPBUJYTIL-BLNKRPNWSA-N CN(C)CC(=O)NC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccc4ccccc4c3)[C@H]2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KVBMIKLEULFXSA-GNWKTDPZSA-N O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNC(=O)C3CC3)CS[C@H]12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CJRIMHOFYLPXOM-PNXPKCJESA-N O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNS(=O)(=O)c3ccccc3)CS[C@H]12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UKBHLGKETYOORO-KYLFBREISA-N CCS(=O)(=O)NC/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccc4ccccc4c3)[C@H]2SC1 chembl_34 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JSLJJIFUJUEXTK-HCTPSEEOSA-N O=C(CSc1ccc2ccccc2c1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/CNS(=O)(=O)c3csc(Cl)c3)CS[C@H]12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZQLZXFNAKNVLPB-UHFFFAOYSA-N Nc1nc(-c2cc(Cl)sc2Cl)cs1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +OAGIXHIULRTXBT-UHFFFAOYSA-N COc1ccccc1-c1nc(-c2cc(Cl)sc2Cl)cs1 chembl_34 5.0 5.0 5.0 ['Thiazole alkaloids'] ['Serine alkaloids'] ['Alkaloids'] fungi +AEMJWHXTZZXLBM-UHFFFAOYSA-N Clc1cc(-c2csc(-c3cccc4cccnc34)n2)c(Cl)s1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XVGPSWKSWHIHGW-UHFFFAOYSA-N Fc1ccccc1-c1nc(-c2cc(Cl)sc2Cl)cs1 chembl_34 4.0 [] [] [] gram-positive +FXBVJTXAZSZYQD-UHFFFAOYSA-N Clc1cc(-c2csc(-c3cccnc3)n2)c(Cl)s1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QHQKXAHHWGHZBZ-HYARGMPZSA-N O=C(N/N=C/c1ccccc1)c1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34, spark 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +QOVKFJDTOZILGN-LPYMAVHISA-N O=C(N/N=C/c1ccc(O)cc1)c1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34, spark 4.5 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HMJYZMZGQDESNC-BUVRLJJBSA-N CN(C)c1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 chembl_34, spark 4.5 4.25 4.0 [] [] ['Alkaloids'] gram-positive +OTPGJESZYIJRBI-YDZHTSKRSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34, spark 5.0 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WVPVGHRYTKYZBI-YDZHTSKRSA-N O=C(N/N=C/c1ccc(Br)cc1)c1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34, spark 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +GJLQLVZGJXWJBH-YDZHTSKRSA-N O=C(N/N=C/c1ccc(F)cc1)c1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34, spark 4.5 4.25 4.0 [] [] ['Alkaloids'] gram-positive +NCXDCOOLZMIBSH-OEAKJJBVSA-N Cc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 chembl_34, spark 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +LQPNSSQSNDEFCR-OEAKJJBVSA-N COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 chembl_34, spark 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +SPUBJHRKQCFZAS-LPYMAVHISA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34, spark 5.0 4.25 4.0 gram-positive +OLBRDJJOGNIATI-LGJNPRDNSA-N O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34, spark 4.5 4.25 4.0 [] [] ['Alkaloids'] gram-positive +HYEWSROTDZANKX-YDZHTSKRSA-N O=C(O)c1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BFRZYDPBSXOFSL-ZVHZXABRSA-N N#Cc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 chembl_34, spark 4.5 4.25 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GWQBLLMEXHVBBQ-UHFFFAOYSA-N CCNC1CN(c2nc(Nc3nc(SC)cc(-c4cc(OC)c(OC)c(OC)c4)n3)nc(N3CCOC(NCC)C3)n2)CCO1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QYFBRDOQAYEJGC-UHFFFAOYSA-N CCCNC1COCCN1c1nc(Nc2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOCC2NCCC)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HBLXNSSGVNQLAZ-UHFFFAOYSA-N COc1cc(-c2cc(SC)nc(Nc3nc(NC(C)(C)C)nc(NC(C)(C)C)n3)n2)cc(OC)c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FRKFBTPVHSCCEZ-UHFFFAOYSA-N COc1cc(-c2cc(SC)nc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)n2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AIOOCHZEYYCLNO-UHFFFAOYSA-N COc1cc(-c2cc(SC)nc(Nc3nc(N4CCN(C)CC4)nc(N4CCN(C)CC4)n3)n2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YDSSMUVBJXZFAZ-UHFFFAOYSA-N COc1cc(-c2cc(SC)nc(Nc3nc(NC(C)C)nc(NC(C)C)n3)n2)cc(OC)c1OC chembl_34 6.0 ['Phenylalanine-derived alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +DBJPOUAJOJFEOX-UHFFFAOYSA-N CCN1CCN(c2nc(Nc3nc(SC)cc(-c4cc(OC)c(OC)c(OC)c4)n3)nc(N3CCN(CC)CC3)n2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VVFJHTZJNDMFIH-UHFFFAOYSA-N CCN(CC)CCNc1nc(NCCN(CC)CC)nc(Nc2nc(SC)cc(-c3ccc(OC)c(OC)c3)n2)n1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +YDVPADSWEIWBMI-UHFFFAOYSA-N COc1ccc(-c2cc(SC)nc(Nc3nc(NCCN(C)C)nc(NCCN(C)C)n3)n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JQJCKYJFITVBID-UHFFFAOYSA-N COc1ccc(-c2cc(SC)nc(Nc3nc(NC(C)(C)C)nc(NC(C)(C)C)n3)n2)cc1OC chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] acid-fast +QQGAUKNPHBKLTD-UHFFFAOYSA-N COc1ccc(-c2cc(SC)nc(Nc3nc(NC(C)C)nc(NC(C)C)n3)n2)cc1OC chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +AHLYUROPHSSFTQ-UHFFFAOYSA-N CCN1CCN(c2nc(Nc3nc(SC)cc(-c4ccc(OC)c(OC)c4)n3)nc(N3CCN(CC)CC3)n2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DXBLBRQFZRPGTN-UHFFFAOYSA-N CCNC1CN(c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)CCO1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GPVYLUYIZNGZRG-UHFFFAOYSA-N CN1CCN(c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QQMFKZUHUIKWPQ-UHFFFAOYSA-N CCCNc1nc(NCCC)nc(N2CCCCC2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DTVNXTPBKXTXJX-UHFFFAOYSA-N CC(C)Nc1nc(NC(C)C)nc(N2CCCCC2)n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +QPTQGWCHXDTALH-UHFFFAOYSA-N CCCCNc1nc(NNC(=O)c2ccncc2)nc(N2CCCc3ccccc32)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GTSURNYNZYOLTD-UHFFFAOYSA-N CC(C)(C)Nc1nc(NNC(=O)c2ccncc2)nc(N2CCCc3ccccc32)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PIHZHLLPUHDLSE-UHFFFAOYSA-N CC(C)Nc1nc(NNC(=O)c2ccncc2)nc(N2CCCc3ccccc32)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NQKFIFAZSWLGPL-UHFFFAOYSA-N O=C(NNc1nc(N2CCOCC2)nc(N2CCCc3ccccc32)n1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MTACYVGUCYWXCR-UHFFFAOYSA-N O=C(NNc1nc(N2CCCCC2)nc(N2CCc3ccccc3C2)n1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RKOSTUOJJPNJAA-UHFFFAOYSA-N CCCCNc1nc(NNC(=O)c2ccncc2)nc(N2CCc3ccccc3C2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JPVKZLLODAQILK-UHFFFAOYSA-N CC(C)(C)Nc1nc(NNC(=O)c2ccncc2)nc(N2CCc3ccccc3C2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NKAWLFSKBNHFCQ-UHFFFAOYSA-N CC(C)Nc1nc(NNC(=O)c2ccncc2)nc(N2CCc3ccccc3C2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GXYAHBDNERQJOD-UHFFFAOYSA-N O=C(NNc1nc(N2CCc3ccccc3C2)nc(N2CCc3ccccc3C2)n1)c1ccncc1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +SURKEHCRHNJFLQ-UHFFFAOYSA-N O=C(NNc1nc(Nc2ncccn2)nc(N2CCCCC2)n1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IRXVZQVLFLRIDW-UHFFFAOYSA-N CCCCNc1nc(NNC(=O)c2ccncc2)nc(N2CCCCC2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZDMIHRBHFWJUSX-UHFFFAOYSA-N CC(C)(C)Nc1nc(NNC(=O)c2ccncc2)nc(N2CCCCC2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YDHRKUFDMNJRCV-UHFFFAOYSA-N CC(C)Nc1nc(NNC(=O)c2ccncc2)nc(N2CCCCC2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MHXAQLFSWSSQEY-UHFFFAOYSA-N O=C(NNc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccncc1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +UCWZPBNBZAUTFY-UHFFFAOYSA-N O=C(NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NEASBPTZUONUFF-UHFFFAOYSA-N O=C(NNc1nc(Nc2ccccc2)nc(NC2CCCCC2)n1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QHXNULUFDISGQD-UHFFFAOYSA-N CCCCNc1nc(NNC(=O)c2ccncc2)nc(Nc2ccccc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QNRHWVKEKHUBEA-UHFFFAOYSA-N CC(C)Nc1nc(NNC(=O)c2ccncc2)nc(Nc2ccccc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YNLXAROXNDQXRU-UHFFFAOYSA-N O=C(NN1C(=O)CCC1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.0 6.0 5.0 [] [] ['Alkaloids'] gram-negative +HXZFYDLIGNNHLQ-UHFFFAOYSA-N O=C(NN1C(=O)c2ccccc2C1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +BHBBPCPUSOKVBZ-UHFFFAOYSA-N O=C(NN1C(=O)C=CC1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.0 6.0 5.0 [] [] ['Alkaloids'] gram-negative +GOYZBFZYBDZQGE-UHFFFAOYSA-N O=C1CC(=O)N(c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)N1 chembl_34 4.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WDXPXCNLGDABKZ-UHFFFAOYSA-N CC1=NN(c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C(=O)C1 chembl_34 4.5 4.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XDSFTQCHXXCCLX-UHFFFAOYSA-N CC(=O)NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.0 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DJSMPJUXOLPSIZ-UHFFFAOYSA-N Cc1nnc(-c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)o1 chembl_34 5.0 4.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DHOHHLVNDVGBOM-UHFFFAOYSA-N CC(=S)NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.0 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PHTJEQSCAJTFSL-UHFFFAOYSA-N CCC(=O)NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 6.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FUJQYCPJLIJDIC-UHFFFAOYSA-N CCN(CC)CC1SC(c2ccccc2O)N(NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C1=O chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +PHXFGDWENVUGTA-UHFFFAOYSA-N O=C(NN1C(=O)C(CN2CCCCC2)SC1c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KVUNLHHSMXAIAJ-UHFFFAOYSA-N CCN(CC)CC1SC(c2ccccc2)N(NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C1=O chembl_34 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +PFDHZULVPSJTNO-UHFFFAOYSA-N O=C(NN1C(=O)C(CN2CCCCC2)SC1c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 4.0 4.5 [] [] ['Alkaloids'] gram-positive +IHLYWMOJAQJODT-UHFFFAOYSA-N Cc1ccc(C2SCC(=O)N2NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DOQIAZUSUOQMPP-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1 chembl_34 5.0 4.0 5.5 [] [] ['Alkaloids'] fungi +FISFVXMIXFHZDM-XZYGTATASA-N O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 5.0 5.5 [] [] [] fungi +BWWGMYSDQZJVCE-WCMJOSRZSA-N O=C(N/N=C/c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 4.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JMYJFTKEWABDJH-ROPCREHHSA-N O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UOBXMKGPAJQOOZ-KPGMTVGESA-N O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JHEVHXUMTZVDOH-VTNSRFBWSA-N Cc1ccc(/C=N/NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JXHVLOWPSFFALO-VTNSRFBWSA-N COc1ccc(/C=N/NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1 chembl_34 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SQMURJJJNPVQGE-KBVAKVRCSA-N O=C(N/N=C/c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RGTGKUCHCNVXTG-UHFFFAOYSA-N NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.5 4.5 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BJIUWBSPJFOIGE-UHFFFAOYSA-N CCOC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 5.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CFSJSYALIURTRX-UHFFFAOYSA-N Cc1cc(C)n(-c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)n1 chembl_34 5.0 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LEWJJSQOIKAEQY-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1)c1ccccc1 chembl_34 5.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MSCGZFKNXNFVKZ-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +OUWHMFLRIXTTOM-WKULSOCRSA-N O=C(N/N=C/c1ccco1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.5 5.0 5.0 [] [] [] fungi +RRNRBVAKYRMPFK-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 chembl_34 4.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QFXCIYXOTXFXGN-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCSc3ccccc3F)c2=O)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QKWNEQMTSUGFGO-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCSc3cccc(F)c3)c2=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SHOVYMDWRMQQTH-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCSc3ccc(F)cc3)c2=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XYDCYLHYGOUOSM-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCSc3cccc(C(F)(F)F)c3)c2=O)cc1 chembl_34 4.0 4.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BYHFNUFCJBQKJS-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCSc3ccc(Br)cc3)c2=O)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YLYQAXSGDOKCBI-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCSc3cccc(OC)c3)c2=O)cc1 chembl_34 4.0 4.5 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CQEHTCMGTTZOLM-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCSc3ccc(N)cc3)c2=O)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LRJXKFQGMIOOCU-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCSc3ccccc3)c2=O)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KBBPVQSNCDZENL-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCSc3nnc(-c4ccc(Cl)cc4)o3)c2=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MTKXEEGTNSJCKX-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccccc3F)c2=O)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SAMQSMWDEYBNCG-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3cccc(F)c3)c2=O)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +NVDKWKQGPMVFNL-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccc(F)cc3)c2=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MWSDSVILGXZLMH-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3cccc(C(F)(F)F)c3)c2=O)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +BHWAKUDWWJHRIZ-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccc(Br)cc3)c2=O)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WWFLCJRPWZODHN-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3ccccc3)c2=O)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ORCPJAVJSXYTJQ-UHFFFAOYSA-N CCOC(=O)c1ccc(NC(=O)c2cc3ccc(O)cc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +RWUKBUZQQKPZJJ-UHFFFAOYSA-N CCOC(=O)c1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +SHXNECBNIHGSBH-UHFFFAOYSA-N CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(Cl)c3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AFTFQWUAXGGRJT-UHFFFAOYSA-N CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +SOJUTGXZETTYHM-UHFFFAOYSA-N CCOC(=O)c1ccc(NC(=O)c2cc3cc(O)ccc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +YWSSFKPQUDKTME-UHFFFAOYSA-N CCOC(=O)c1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +QKYPOQRKPBLYJK-UHFFFAOYSA-N O=C(O)c1ccc(NC(=O)c2cc3ccc(O)cc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +RKRJJKDKHIMTHI-UHFFFAOYSA-N O=C(O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1 chembl_34 4.0 gram-negative +NWDWUKIRRDPYDT-UHFFFAOYSA-N O=C(O)c1ccc(NC(=O)c2cc3cc(Br)cc(Cl)c3oc2=O)cc1 chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +YKRJYBLIPVQHIC-UHFFFAOYSA-N O=C(O)c1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ROQWMVOMAMEYEK-UHFFFAOYSA-N O=C(O)c1ccc(NC(=O)c2cc3cccc(O)c3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +MJTWVNPCZNTOJD-UHFFFAOYSA-N O=C(O)c1ccc(NC(=O)c2cc3cc(O)ccc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +OTADIZPBPSZBHN-UHFFFAOYSA-N COc1ccc2oc(=O)c(C(=O)Nc3ccc(C(=O)O)cc3)cc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LVQLRPMBPYRDHI-UHFFFAOYSA-N CCOC(=O)N1CCC(NC(=O)c2cc3cc(Br)ccc3oc2=O)CC1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LBHONTFKMUFSRD-UHFFFAOYSA-N CCOC(=O)N1CCC(NC(=O)c2cc3ccccc3oc2=O)CC1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ZWKWCDKTCUKSQC-LADGPHEKSA-N COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1cn(-c3cc(O)c4[nH]cc(O)c(=O)c4c3O)cn1)=NO2 chembl_34 5.5 [] [] ['Alkaloids'] fungi +ZFABPBNMLSLYSF-XUZZJYLKSA-N COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1[nH]c(=N)[nH]c1-c1cc(O)c3[nH]cc(O)c(=O)c3c1O)=NO2 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +QYKLLVVSXTWHIV-VFNWGFHPSA-N CC(C)=CCC[C@]1(C)Oc2c(c(O)c(C)c(O)c2C(=O)C(C)C)C[C@H]1O chembl_34 5.0 5.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +SGGVRJBZDBEGBH-LJQANCHMSA-N COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C chembl_34 7.0 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HNSGWMSGWTXUNT-HXUWFJFHSA-N COc1ccccc1NC(=O)N[C@H](C(=O)N(CCC1CCCC1)CC(=O)NO)C(C)(C)C chembl_34 6.0 6.5 [] [] [] gram-negative +PCOPHWISLBMJQJ-GOSISDBHSA-N COc1ccccc1NC(=O)N[C@H](C(=O)N(CCC(C)C)CC(=O)NO)C(C)(C)C chembl_34 6.0 6.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VSWNKIKSBPLAQK-QGZVFWFLSA-N COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CC1)C(C)(C)C chembl_34 5.0 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PNVORSZMKMJXAI-GOSISDBHSA-N COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCC1)C(C)(C)C chembl_34 6.0 6.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XLNNMWNNJVDAMT-IBGZPJMESA-N COc1ccccc1NC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)C chembl_34 6.0 6.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WYAJFNPGYGFVHU-ZDUSSCGKSA-N COc1ccccc1NC(=O)N[C@@H](C)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +AXXYXJKZPFTSHT-NRFANRHFSA-N COc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GVNQOCXHRUBKCP-QRWLVFNGSA-N CC[C@@H](C)[C@H](NC(=O)Nc1ccccc1OC)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XKIGNDQMTRNUFZ-SFHVURJKSA-N COc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SEHYZVQGMMEGTM-KRWDZBQOSA-N COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 4.0 4.0 [] [] [] gram-positive +MAOHXWSUBYKEOF-OAHLLOKOSA-N CC(C)C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C chembl_34 4.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IBPQNRBSKJDKTD-GOSISDBHSA-N CC(C)(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ORIPMIAPYKWKBP-MRXNPFEDSA-N CC(C)(C)[C@H](NC(=O)c1cccs1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.5 [] [] ['Amino acids and Peptides'] gram-negative +GTQSHMOUSBLBKU-LJQANCHMSA-N COc1ccccc1C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C chembl_34 4.0 6.5 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LLTYRMITAVAZGX-GOSISDBHSA-N CC(C)(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HQWMLSSWYZIULR-QGZVFWFLSA-N CC(C)(C)[C@H](NC(=O)N1CCCCC1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 5.5 [] [] ['Amino acids and Peptides'] gram-negative +NUQDAEDQGYBVBV-LJQANCHMSA-N CN(C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C)c1ccccc1 chembl_34 4.0 5.5 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SXUNCVUOMVTCPS-MRXNPFEDSA-N CC(C)(C)[C@H](NC(=O)N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.0 [] [] [] gram-negative +WSHBPGXMGQPDDY-GOSISDBHSA-N CC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.0 [] [] [] gram-negative +GEBZGSJAHHGWIS-OAHLLOKOSA-N COCCNC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JUAARUKVEDAGSA-MRXNPFEDSA-N CC(C)(C)[C@H](NC(=O)Nc1cccs1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.5 [] [] ['Amino acids and Peptides'] gram-negative +CTZCNABWSHPRFB-QGZVFWFLSA-N CC(C)(C)[C@H](NC(=O)Nc1ccccn1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.5 [] [] [] gram-negative +PIMWNKBQHRMGSL-QGZVFWFLSA-N CC(C)(C)[C@H](NC(=O)Nc1ccncc1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NEHIXFABIXCBJT-QGZVFWFLSA-N CC(C)(C)[C@H](NC(=O)Nc1cccnc1)C(=O)N(CC(=O)NO)CC1CCCC1 chembl_34 5.0 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZFECNIAXTUOWCH-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1 chembl_34, spark 5.25 5.0 [] [] ['Alkaloids'] gram-positive +DYRCVZOHLWEVRH-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BBCVTRDVGUNPQH-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Br)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JUBGECFVUIHYTR-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(C)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LJIMSBCRUOKKBY-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SEUTWXNTZKAGRO-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1Cl chembl_34, spark 4.75 5.0 [] [] ['Alkaloids'] gram-negative +IRNSDCUGDAVGDQ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PGRFTAZYCSSNKM-UHFFFAOYSA-N COc1cc(OC)cc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)c1 chembl_34, spark 4.75 5.0 [] [] ['Alkaloids'] gram-negative +WVIQTDLCMKFQJO-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)C2)cc1 chembl_34, spark 5.25 5.0 [] [] ['Alkaloids'] gram-positive +PYYPCJBOQYQSKW-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)C2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XROMGDHSPBFYRQ-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(Br)cc3)C2)cc1 chembl_34, spark 5.25 5.25 [] [] ['Alkaloids'] gram-positive +UVMMHSQLCWLMFT-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(C)cc3)C2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +COHFWNOGWCXWPZ-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(OC)cc3)C2)cc1 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +WBIYJTYWWQSTGB-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccccc3Cl)C2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NJNSUAFGXKWRID-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccccc3)C2)cc1 chembl_34, spark 4.25 5.0 [] [] ['Alkaloids'] gram-negative +RFXRELIIMCDRSF-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3cc(OC)cc(OC)c3)C2)cc1 chembl_34, spark 4.75 5.0 [] [] ['Alkaloids'] gram-negative +UOEDITWOFAYXSJ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1 chembl_34, spark 6.0 5.25 [] [] ['Alkaloids'] gram-positive +IJZDVHFKZZYNNE-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +CPHZXQGBGZAIHU-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(Br)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AHQIVJMZARILIG-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C)cc1 chembl_34, spark 4.75 5.25 [] [] ['Alkaloids'] gram-negative +NBLGDQOVNUSYKN-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +CNTAANPJASRTAO-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1Cl chembl_34, spark 4.75 5.0 [] [] ['Alkaloids'] gram-negative +NDDVKHTZDIXGBF-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QGVWXFRKSHNFGQ-UHFFFAOYSA-N COc1cc(OC)cc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)c1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +HYFQTUMPGFFHCP-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2F)CC1c1ccc(F)cc1 chembl_34, spark 4.25 4.75 [] [] ['Alkaloids'] gram-negative +KGIJPKJZLYXPCV-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2F)CC1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IQWYYRYKLGTTQE-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2F)CC1c1ccc(Br)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QEPIGJYAVJLCJV-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2F)CC1c1ccc(C)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FTOIWYJPOAQDJG-UHFFFAOYSA-N COc1ccc(C2CC(c3ccccc3F)=NN2C(C)=O)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BTQWSSRNRZGULT-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2F)CC1c1ccccc1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QOJRBIHRSMRTEP-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2F)CC1c1ccccc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UGMHUGPJIMPQMA-UHFFFAOYSA-N COc1cc(OC)cc(C2CC(c3ccccc3F)=NN2C(C)=O)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PDGYHHNDLCODKQ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(F)cc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +YYMAYABEGTVMRS-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JTFRWVFFXGWODA-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Br)cc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DQVOWUXKZUVAOF-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(C)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WIMSPGRFJUGMEL-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C(C)=O)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UEQVVKSOVWSICC-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WFTQBZVNGVFVSA-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AUUDLJVRYOAHGV-UHFFFAOYSA-N COc1cc(OC)cc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C(C)=O)c1 chembl_34, spark 4.75 5.0 [] [] ['Alkaloids'] gram-negative +IKAISWCNBSSXHG-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccc(F)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +PBNPPJKFHDZIRY-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccc(Cl)cc1 chembl_34, spark 4.5 5.0 [] [] [] gram-negative +SKPDUMIEGIXXAE-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccc(Br)cc1 chembl_34, spark 4.75 5.0 [] [] [] gram-negative +JUIDUMLDDCXYKB-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccc(C)cc1 chembl_34, spark 5.0 6.0 [] [] [] gram-negative +BSVIZWSWNYCASX-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(C)=O)cc1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +OQAOOCZLZOAGHU-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccccc1Cl chembl_34, spark 4.25 5.0 [] [] [] gram-negative +GKFNUTZJSAHPAE-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccccc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +IFBBHVRVNLEUFC-UHFFFAOYSA-N COc1cc(OC)cc(C2CC(c3ccc(C)c(C)c3)=NN2C(C)=O)c1 chembl_34, spark 5.0 5.75 [] [] ['Alkaloids'] gram-negative +XIHLJHHLDSGDEC-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1ccc(F)cc1 chembl_34, spark 4.75 5.0 [] [] ['Alkaloids'] gram-negative +JUYQSSPUXQWNFW-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BXDBQMKCMZBKFJ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GAUPVVVVCZJPKI-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1ccc(C)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZPDSCMQRJLPXDN-UHFFFAOYSA-N COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1 chembl_34, spark 4.25 5.0 [] [] ['Alkaloids'] gram-negative +IQFCAMGVIRNKJA-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BSTJKGVHQLTINE-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NYYOITFRFBXMQK-UHFFFAOYSA-N COc1cc(OC)cc(C2CC(c3ccccc3)=NN2C(C)=O)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AUODDLQVRAJAJM-XJQDNNTCSA-N CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl chembl_34, coadd_03_01-02-2020 6.5 5.0 [] [] [] gram-positive +POIUWJQBRNEFGX-XAMSXPGMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC chembl_34, spark 4.0 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)O chembl_34, spark 3.0 3.0 4.0 ['Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +JJDWTONQZGCGTK-SOMVJDTLSA-N CCCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 chembl_34 5.0 ['Aminoglycosides'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] gram-positive +DRFVXTDRJCRKEX-ORSZHLQKSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2C[C@@](C)(NCc3cccc(NC(=O)c4ccc(C)c(OCc5ccccc5)c4[N+](=O)[O-])c3)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 7.0 gram-positive +RCBBSBBTONPVCE-UGLHQMNYSA-N Cc1ccc(C(=O)Nc2cccc(CN[C@]3(C)C[C@@H](O[C@@H]4[C@@H](Oc5c6cc7cc5Oc5ccc(cc5Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]7C(=O)N[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c7cc(O)cc(O)c7-c7cc5ccc7O)[C@H](O)c5ccc(c(Cl)c5)O6)O[C@@H](CO)[C@H](O)[C@H]4O)O[C@H](C)[C@@H]3O)c2)c([N+](=O)[O-])c1OCc1ccccc1 chembl_34 6.0 gram-positive +JRZNGLZDQHVIOO-UHFFFAOYSA-N COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +NOKGLXZYAHJAPV-UHFFFAOYSA-N COc1ccc(CCN2CN=C(SCc3ccccc3)NC2)cc1OC chembl_34, spark 4.5 [] [] ['Alkaloids'] gram-negative +LYWIWZFXPFOTAO-UHFFFAOYSA-N COc1ccc(CCN2CN=C(SCc3ccc(Br)cc3)NC2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NRUFUIWSWFGMFA-UHFFFAOYSA-N COc1ccc(CCN2CN=C(SCc3ccc(F)cc3)NC2)cc1OC chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +JHLKENJBHDBFOU-UHFFFAOYSA-N COc1ccc(CCN2CN=C(SCc3ccc(I)cc3)NC2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MGVXKGIIWZPBMK-UHFFFAOYSA-N COc1ccc(CCN2CN=C(SCc3ccc(C)cc3)NC2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PZNXLZIYERTAHP-UHFFFAOYSA-N COc1ccc(CSC2=NCN(CCc3ccc(OC)c(OC)c3)CN2)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +XCMZYMJXEKBIQG-UHFFFAOYSA-N COc1ccc(CCN2CN=C(SCc3ccc(Cl)c(Cl)c3)NC2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MTACYZYYAMUQCD-UHFFFAOYSA-N COc1ccc(CCN2CN=C(SCc3cc(Cl)cc(Cl)c3)NC2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MVPGBYYUZGYHKW-UHFFFAOYSA-N COc1cccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QYUYGYXNXNVPCG-UHFFFAOYSA-N COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +XSSCHDTVMITTGD-UHFFFAOYSA-N Clc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ZJHFEGLJNCBVKY-UHFFFAOYSA-N Clc1ccc(CSC2=NCN(CCc3ccccc3)CN2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MLYLBKFCYZAKLD-UHFFFAOYSA-N CCN1CN=C(SCc2ccc(Cl)cc2)NC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LJAXEZUDUISTMI-UHFFFAOYSA-N COc1ccc(CN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UWBGAQRVILWBDS-UHFFFAOYSA-N CN1CN=C(SCc2ccc(Cl)cc2)NC1 chembl_34, spark 4.25 [] [] ['Alkaloids'] gram-negative +USHRRYVVGLGHAL-UHFFFAOYSA-N O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +HRFXOPOJRBCNFQ-UHFFFAOYSA-N O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(O)c(O)cc21 chembl_34 4.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +RSCDHCTUBRPIPB-UHFFFAOYSA-N O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(O)cc2-3)-c2cc(O)c(O)cc21 chembl_34 4.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +DAEAGHNSYXAPRR-UHFFFAOYSA-N O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(OS(=O)(=O)O)c(O)cc21 chembl_34 4.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +LHQVHLIWFWVLEH-UHFFFAOYSA-N O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(OS(=O)(=O)O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(O)c(O)cc21 chembl_34 4.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +QCTUDNOQUMHIJH-UHFFFAOYSA-N O=C1C(c2ccc(O)c(OS(=O)(=O)O)c2)=c2c(c3c(n2CCc2ccc(O)cc2)=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)c(OS(=O)(=O)O)cc2-3)-c2cc(O)c(O)cc21 chembl_34 4.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +NELPKXPHZAGEQB-UHFFFAOYSA-N O=C(O)Cn1c2c(c3c1=C(c1ccc(O)c(O)c1)C(=O)c1cc(O)c(OS(=O)(=O)O)cc1-3)-c1cc(O)c(O)cc1C(=O)C=2c1ccc(O)c(O)c1 chembl_34 4.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +MUKSIHVTSTWJND-HJOGWXRNSA-N CCCCC[C@H](O)C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O chembl_34 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] acid-fast +JOOSDMFXDYLQBI-PESMWXFUSA-N C=CCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +BNUXTDGKOZEKSI-PESMWXFUSA-N CCCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +HXTZIYCMOYWEEJ-SFHVURJKSA-N Cc1cn2c(N3CC[C@H](N(C)C)C3)c(-c3ccccc3)c(C)c(C#N)c2n1 chembl_34 5.5 fungi +FUOSQNXZNFURSL-SFHVURJKSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2nc(C(C)(C)CO)nc2c1C#N chembl_34 7.0 [] [] ['Alkaloids'] fungi +FSOVCRRBWOWPHC-IBGZPJMESA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2cc(C(C)(C)C)nc2c1C#N chembl_34 5.0 [] [] ['Alkaloids'] fungi +HYYUKOFECUYUJI-KRWDZBQOSA-N CCc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)n2n1 chembl_34 6.5 fungi +YZFQMEYNVPSLGV-VWLOTQADSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2nc(C(C)(C)COCc3ccccc3)nc2c1C#N chembl_34 7.0 [] [] ['Alkaloids'] fungi +RCTFXJCQZMQXCS-IBGZPJMESA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2nc(C(C)(C)C)cc2c1C#N chembl_34 5.5 [] [] ['Alkaloids'] fungi +OYWBHNUBGPLOSF-SFHVURJKSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2nc(C3CC3)nc2c1C#N chembl_34 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +STQDOVMKDJJHHK-SFHVURJKSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2nc(C(C)(C)C)nc2c1C#N chembl_34 7.0 [] [] ['Alkaloids'] fungi +DKOYTGYUUYDFFH-UHFFFAOYSA-N CCN(CC)CCNc1c(-c2ccccc2)c(C)c(C#N)c2nc(C(C)(C)C)nn12 chembl_34 6.0 fungi +BGLNOGRLKQWQAL-IBGZPJMESA-N CCCCc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)n2n1 chembl_34 6.0 fungi +STQKSJYLWTXRLT-KRWDZBQOSA-N Cc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)n2n1 chembl_34 5.0 fungi +UQHUJOQUJQWFCU-HNNXBMFYSA-N Cc1c(C(C)(C)C)c(N2CC[C@H](N(C)C)C2)n2nc(C(C)(C)C)nc2c1C#N chembl_34 4.0 [] [] ['Alkaloids'] fungi +IVCCUGCKGYWXTI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(cc(F)c3c4ccccc4[nH]c32)c1=O chembl_34 7.0 5.0 ['Acridone alkaloids', 'Carbazole alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NPBUNSLCDPXIQL-UHFFFAOYSA-N Cc1ccc2c(c1)[nH]c1c2c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 chembl_34 7.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SBQSZWLXDLUEEG-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 chembl_34 6.0 5.0 ['Acridone alkaloids', 'Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LWOIUDGUXQQNJE-UHFFFAOYSA-N COc1c(C)cc2c([nH]c3c2c(F)cc2c(=O)c(C(=O)O)cn(C4CC4)c23)c1C chembl_34 5.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XQNPXLCCTHGBRO-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(cc(F)c3c4ccc(F)cc4[nH]c32)c1=O chembl_34 7.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PHOLFMMCGGYQBF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(cc(F)c3c2[nH]c2ccsc23)c1=O chembl_34 8.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YWQVRHWLWCIYEI-UDKJSYBRSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FEAHUDXKLNMHEB-QHLHSIOMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC2CO2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NWWMWAXLYUYZNH-ALXFBSTLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCc2ccccc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +QCLFTNOVSLRPGG-QIAIZIQJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCCc2ccccc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KBLTVQRNSHZPTO-SDCDRDKSSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCCCc2ccccc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SNWJLXAMZKLFNC-JMBIUSKASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN[C@H](C)Cc2ccc(OC)cc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QDNJZEQHIIXJRI-LLGDBIOKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN[C@H](C)Cc2ccc([N+](=O)[O-])cc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.5 gram-negative +FWZDJNOZTFSZSG-VDKCYCFGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCc2cccnc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GGGUSDOFAUBOMV-ALXFBSTLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCCc2cccnc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JAWKNZTYYUYBDO-QIAIZIQJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCCCc2cccnc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +USNTXYGKDOIOCQ-VDKCYCFGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCc2ccccn2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NEDZRAWRDHVZBC-QIAIZIQJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCCCc2ccccn2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YKDDPJSXADLGDC-CIRXTARKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HJMMPLMLJIIOTD-CIRXTARKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FNEVHUONOXMJNJ-CIRXTARKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 gram-positive +HCNCPQPXXVQWNV-DAWXSQNUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN2CCN(c3ccc(C(C)=O)cc3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HKAOFYOSVONTRI-DZKIQMDISA-N CCOc1ccccc1N1CCN(CC(O)CO[C@]2(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)CC1 chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LQWDFEDPNAWQSQ-SOWWDCKOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNc2cnc3ccccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UEGUCQACBQGKLN-SOWWDCKOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNc2ccc3ncccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VWUVEICREUQQAB-DIVPOJJVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCc2cnc3ccccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FLGKVBMYXMYOEU-DIVPOJJVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCc2ccc3ncccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VXNARLSOVBSLTH-QDDPASHKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCNc2cnc3ccccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LKEIUJOSTYKJAA-TVKOJNEXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN2CCN(c3cnc4ccccc4c3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +STEBSTGZQYUGJG-TVKOJNEXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN2CCN(c3ccc4ncccc4c3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MRRXNPZVTLPVRK-WIQAKPLISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCc2ccc([N+](=O)[O-])cc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 gram-positive +AMEUEMOFDGUULB-PBTQYVECSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC[C@@H](O)CNCCNc2ccc3ncccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AMEUEMOFDGUULB-OGZVKZARSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC[C@H](O)CNCCNc2ccc3ncccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QNUUSUSPDUSCCI-MMMUSHJJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IQGCMHQYLXFMRE-AJXWHXKQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(=O)c4ccccc4)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ODWGIZWLQHRYLE-VSCDDKLKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4cccnc43)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ACYMVLDPWDGHJH-VSCDDKLKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JSMKMKMJASTOLL-PCVCPQHKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QJZIDVXQVQXGLH-KLTBGASWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LXXKDRULOOKAOM-ZYSNJSESSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ARENLSQORREZER-RAOBBTEBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OEKPVJWIUUDZTN-ZUPGKAQWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4cccnc43)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WQGJPMWERAIIEY-ZUPGKAQWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ITHSFKZQNSANRQ-QFEQGGEYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CVVOCXGOJZAWBN-VFMKQLHRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ALZVPTGMQWHZHJ-VZWBZGDBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CCOC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +DPEVBDWCJOGTLP-VFMKQLHRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AWIPLMSHTKHFBO-KDJPWVODSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](OCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4C(C)(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PVPVTEGYPKXOLH-VZWBZGDBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4C(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LCMHOUZIONRHPT-UPOMCIAJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CCN(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AWYDDNURTZRFTM-VZWBZGDBSA-N CCCn1cc(C(=O)O)c(=O)c2cc(CCCOCCCO[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)ccc21 chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NNBBLCXTIQSAKZ-UPOMCIAJSA-N CCCCn1cc(C(=O)O)c(=O)c2cc(CCCOCCCO[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)ccc21 chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +TZXCYMXYCDLIAG-ZZEVYJNKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +POLBCAIPTXBTIA-VZWBZGDBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JCNIQDAKHBELQA-VZWBZGDBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HOVWRBITBKPAPL-UPOMCIAJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LNRNXEFIHBVURR-UPOMCIAJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PAGVQEPIVUANFG-KLIMUACCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCc3cc4c5c(c3)c(=O)c(C(=O)O)cn5C(C)(C)OC4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OQXIIPMYBWQAJG-CHARQPHBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCc3cc4c5c(c3)c(=O)c(C(=O)O)cn5COC4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GGLAFZLEOIGAKK-JTSCOFKMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCc3cc4c5c(c3)c(=O)c(C(=O)O)cn5C(C)(C)CO4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OBZJSLICDGICHM-XLFVFIPNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOCCCCc3cc4c5c(c3)c(=O)c(C(=O)O)cn5C(C)(C)CO4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BEXUPIKOWKCBRQ-ZBEGNZNMSA-N O=C(COc1ccccc1)N[C@H]1CON([C@@]2(C(=O)O)CCC(=O)O2)C1=O chembl_34 4.0 [] [] [] gram-positive +ZUEKKUYIXILDAF-UHFFFAOYSA-N CC(=O)NC1CON(C2(C(=O)O)CCC(=O)O2)C1=O chembl_34 5.0 [] [] [] gram-positive +PJPDFAURJNHPTJ-JIDZQRHJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HPRUSJAZSICWBI-PSURUMIDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DDMJMQUIQDCZEL-IRWUWZOLSA-N CCCn1cc(C(=O)O)c(=O)c2cc(CCCOCCOCCC(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)ccc21 chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LZQCZAXHRKOSSW-JNXPAYAASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@](C)(OC)[C@H]2OC(=O)CCOCCOCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3CC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HLMJKROKXCIMHI-JAWDEUOPSA-N CCO/N=C1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@](C)(OC)[C@H]2OC(=O)CCOCCOCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3CC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YAPRGNGNUJLQIT-LPZMKUKUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ZLQJJDBPOOEDBY-DMCUGOHRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@](C)(OC)[C@H]2OC(=O)CCOCCOCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3CC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(C)C(=O)O[C@]12C chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PVLCMOBYUMLWBX-NBTGHZGCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@](C)(OC)[C@H]2OC(=O)CCOCCOCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3CC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FXXCJCFNDVPAQQ-XBKZCSQQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@](C)(OC)[C@H]2OC(=O)CCOCCOCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3CC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +XQRFRHJEKSUIJH-CEMCGGFTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BQSBJFRJLKAGHJ-DZKPVXKFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(C)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OPAJDLMOBDUQBT-YTYFQLFTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(CC)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GFGJJDMLLWCXLZ-QBGBSUROSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +IKQSODBJZGNZKJ-SYOAEPFRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3ccc4c(=O)c(C(=O)O)cn(C)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JSCULQKQCXKYSH-VUTLNHTKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3ccc4c(=O)c(C(=O)O)cn(CC)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SCFKWBARJPRHRL-VCQATIFVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VNRJRMBJSCAJND-MAJPAWQASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BJHBFXNJILMBTN-NKAFYUFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WVZARXSCICKXHH-MAJPAWQASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WOXHIPBTWJJPQN-DWDDXBAMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CRVYZRWZQWRSEH-SRORVFDTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SXEMCEWPNMGJKQ-SRORVFDTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)OC)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FBWWGTIOKSYSKP-ZBTUMCFPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(C)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NNOPCIVAOGVOND-UPPTZKKOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(CC)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HHMFWUWEUFMKBJ-DWDDXBAMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +XXEXAZQPDNSDAS-IMPBRZHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3ccc4c(=O)c(C(=O)O)cn(C)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YMKNHDXEAVETHG-XIIOKZNPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3ccc4c(=O)c(C(=O)O)cn(CC)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RVMYEKYJRMWUSD-XRLUAJCGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QMCFPJXPNWCMSI-WPSLRFBMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(C)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DRHSDLFNFYXPPR-WLHDNUCUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(CC)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KLTHTSLPEPFTHP-GQFZTQFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HQBWXFVZVYBSKZ-FYTQBHBISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3ccc4c(=O)c(C(=O)O)cn(C)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RZRWFELRZFGNPU-PSXGWKMTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3ccc4c(=O)c(C(=O)O)cn(CC)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HILWDJVWNMMYPP-PXSVRMOTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCCCNc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DRWXUKFOPONLMI-MCMKAUFWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UTQQALWHLZBNOM-MCMKAUFWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XVNBAMXZVDMMDG-YNIPMYGGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)OC)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LRBCUTHKBXPKES-GQFZTQFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZMGMULAYCNGTPE-YNIPMYGGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WYQRLZCTDCXQAW-YNIPMYGGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LVBPVGWWUIIHID-JSGMXAAPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3cc4c(=O)c(C(=O)OC)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AIVINMAUNNJZSB-BONXBWEMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SZHNJFLSYKVFTM-YWBFNEHJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BMDJSHLAOWDIDM-YWBFNEHJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KWBXLLHHBZPWBQ-AQCOTVAZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NKXGZMFXNKQKLC-KYILKYRXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZMAKCAYXQXZJTM-UKLKBPDDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CUJNIMDKVFRMCH-UKLKBPDDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CUSNFSICTKENON-AQCOTVAZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QTGWAQZNUPZBBW-WBPASQONSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YLWQTYZKYGNKPI-HMGRVEAOSA-N O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12 chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MWGYZDJCKXZNDK-MCMWBRFSSA-N CCOc1ccc(C(=O)O[C@H]2[C@H](Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c2ccc(OCC)cc2)cc1 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UITXQNNJRLZHGS-HDNHIXHXSA-N CCCc1ccc(C(=O)O[C@H]2[C@H](Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c2ccc(CCC)cc2)cc1 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YZNWQBGDTSZXGT-BNNUOCTJSA-N O=C(O[C@H]1[C@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)c1ccc(F)cc1)c1ccc(F)cc1 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QVIHANVLJRETPO-PAPINIIMSA-N O=C(Cc1ccc(F)cc1)O[C@H]1[C@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)Cc1ccc(F)cc1 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QHWPADXSPYNGJZ-AMSZRNAZSA-N O=C(CCc1ccc(O)cc1)O[C@H]1[C@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCc1ccc(O)cc1 chembl_34 5.0 ['Chalcones', 'Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AGWDFKSPICNBER-FDEVBPGZSA-N Cc1ccc(CCC(=O)O[C@H]2[C@H](Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCc2ccc(C)cc2)cc1 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VWZLSOPEHOPAGE-BMKDGFPXSA-N CCOc1ccc(CCC(=O)O[C@H]2[C@H](Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCc2ccc(OCC)cc2)cc1 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FEQQNGXKYFGKKP-AMSZRNAZSA-N O=C(CCc1ccc(F)cc1)O[C@H]1[C@H](Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCc1ccc(F)cc1 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CDOZVIRLNZGWIB-DNWJSLJSSA-N C[C@H]1O[C@H](OC2=C(O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1 chembl_34 6.0 ['Anthocyanidins'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ULDNZNZTSYZQKK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)N1CCCC1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +SBWUACYNOBUPAH-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)N1CCCCC1 chembl_34 5.0 [] [] ['Fatty acids'] acid-fast +QHXGFOCPQQADIF-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccccc1 chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +FJLUUWDWYAESOS-AGXIJRPPSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)c1ccccc1 chembl_34 4.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +FJLUUWDWYAESOS-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)c1ccccc1 chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +BOWVQLFMWHZBEF-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)NCCO chembl_34 5.0 ['N-acyl ethanolamines (endocannabinoids)'] ['Fatty amides'] ['Fatty acids'] acid-fast +KEMZFVSIIGZOCH-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N1CCCC1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +MSYHTCRNDOWWKR-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N1CCCCC1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +RZLQCNYCMRDLBA-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N1CCOCC1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +FOPXAMATGKXATD-GMLVJLLBSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCc1ccccc1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +SIPLDWKCFLEICO-ONZRMHGCSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C)c1ccccc1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +SIPLDWKCFLEICO-UPGFSEOHSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C)c1ccccc1 chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +ONIVXONBIIIQQH-ZDKIGPTLSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCCC1 chembl_34 5.0 [] [] [] acid-fast +XTHBDBXHFQJGHN-ZDKIGPTLSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCOCC1 chembl_34 5.0 [] [] ['Fatty acids'] acid-fast +RWIUTHWKQHRQNP-YQDSBXSZSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C)c1ccccc1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +RWIUTHWKQHRQNP-CHCSOGFJSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](C)c1ccccc1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +RLJFUUUSNKIMQJ-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)N1CCCC1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +CABLJPGBXXKYGX-XYGWBWBKSA-N CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CN chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +YLPPWLJBZCECFN-IWIPYMOSSA-N CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CN chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +CSUKEGQGIRHBSQ-MIXAMLLLSA-N CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1(C)CN chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QKKCJBQJIHGLKR-FSGOGVSDSA-N CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1(C)CN chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +QMPQUWOWTJOANP-MYYYXRDXSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZIZOWESAVARYKT-QQXSKIMKSA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CJEFXOZVYQBOKT-MBTHVWNTSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)CC1(C)CN chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +UHFBPHZYTWILAG-MWLSYYOVSA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)CC1(C)CN chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XBPIAEQQYPNAKP-OYKKKHCWSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC/C(=N/OC)C(C)(CN)C3)c(F)c21 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LODZSNDTKQFEFH-MYYYXRDXSA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CC1(C)CN chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AIQGJCDXHRPXEG-QFEZKATASA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1(C)CN chembl_34 4.5 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PMWWCODEOXILBN-YSMPRRRNSA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1(C)CN chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MDBJGGPALYPFOL-ONUIUJJFSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)CC1(C)CN chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MKFCVNAUYVOCCB-IMRQLAEWSA-N CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)CC1(C)CN chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FRKIQFSOSDIYSG-WCJJUSFTSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1(C)CN chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +YYJNNRSFDUDIMB-UHFFFAOYSA-N CCOC(=O)CCCCCOCC#Cc1ccc2c(c1)c(=O)c(C(=O)OCC)cn2CC chembl_34 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +SKXRJWZFZIVROG-YWOFEMRNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCCOCC#Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 gram-positive +DJMCHDJEDKQICE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(C#CCOCCCCC(=O)O)ccc21 chembl_34 5.5 gram-positive +SVKNFQWAQBXVQR-YWOFEMRNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XQRVNKIMCIMKER-KPFHSZSNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCOCC#Cc3ccc4c(c3)CC(C(=O)O)=CN4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 gram-positive +XZMBDEKSGXJBNJ-JIDZQRHJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LEJQDWMETDCDMW-JIDZQRHJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCOCC#Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 gram-positive +BTFCSIRBFIWUDV-IRWUWZOLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCCOC#Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.0 6.0 gram-positive +QOWFSCOLVLPGCR-KPFHSZSNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCOCCCc3ccc4c(c3)CC(C(=O)O)=CN4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KHDBOVOWLVDHFQ-ZELGHVHESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BVJVBEDHJCXXRX-PSXGWKMTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCOC#Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 gram-positive +QLUFVKDNRWSIEH-IRWUWZOLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCCCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PRIKDMSRJKJZAS-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1cc(Br)c2c(c1)OCO2 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DLVSAQAORXITNK-UHFFFAOYSA-N CN(C)c1ccc(C2C(C#N)=C(N)OC(c3c[nH]c4ccccc34)=C2C#N)cc1 chembl_34 5.0 5.0 gram-positive +VRRZUVLFYAQXAA-UHFFFAOYSA-N COc1cc(Br)c(C2C(C#N)=C(N)OC(c3c[nH]c4ccccc34)=C2C#N)cc1OC chembl_34 5.0 4.5 gram-positive +PDKCCQXZSPZKOE-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)OC(c3c[nH]c4ccccc34)=C2C#N)cc1OC chembl_34 4.5 5.0 gram-negative +FXCQTRADQRWBMJ-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)OC(c3c[nH]c4ccccc34)=C2C#N)cc1 chembl_34 5.0 5.0 gram-positive +KSKLCDYJJHPNTQ-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1cccc([N+](=O)[O-])c1 chembl_34 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +DZELCTHYWWEIKF-UHFFFAOYSA-N Cc1ccccc1C1C(C#N)=C(N)OC(c2c[nH]c3ccccc23)=C1C#N chembl_34 5.0 5.0 gram-positive +YMEFBCKBSHNWMX-UHFFFAOYSA-N Cc1ccc(C2C(C#N)=C(N)OC(c3c[nH]c4ccccc34)=C2C#N)cc1 chembl_34 5.0 4.5 gram-positive +BTJXAHYSRLTJBK-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1ccccc1F chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DOMKOJNQXDXULU-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1ccc(F)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +TUAPBESJHWUTEU-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1cccc(Br)c1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MPSYFRPQMZSPAQ-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1ccc(Br)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ONKZDCQXCSLGRS-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1ccccc1Cl chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XKVKYOMFXQPRHL-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KUXRPZKBEJDKKT-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1ccc2ccccc2c1 chembl_34 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +NIMQYHSEQDFZDG-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1cccc2ccccc12 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BINAPABELMYXQL-UHFFFAOYSA-N N#CC1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)C1c1ccccc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FEMTVABTBAWCEK-YTBAPPOLSA-N COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]21 chembl_34, spark 4.0 4.0 3.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DDVAZDCKVCUKBI-OQONWLFBSA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/CO)CCO chembl_34 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +VCWSGZIUEXMLCB-RSLJXMQYSA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=N/O)C/C=N/O chembl_34 3.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ACADOAYOBAEMDW-UHFFFAOYSA-N CC(=O)C1(c2ccccc2)CCN(Cc2oc(CCl)cc(=O)c2O)CC1 chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +FUFFCGZSNNEXCN-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1O chembl_34 5.5 5.0 5.0 [] [] [] gram-positive +CTAYITJPCLOBJJ-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCC(O)(c3ccc(Br)cc3)CC2)c1O chembl_34 5.5 5.0 5.0 [] [] [] gram-positive +OMUZXOSLSRXNPR-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1 chembl_34 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZYSKBWRPXABPCJ-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1O chembl_34 5.5 5.0 5.0 [] [] [] gram-positive +KOLRYJWHVKEGMD-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1O chembl_34 5.5 5.0 5.0 [] [] [] gram-positive +JTRXVXYUDLNWAA-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(Cc3ccc(F)cc3)CC2)c1O chembl_34 4.0 4.0 5.0 [] [] [] fungi +XYXWCABCDRKKTP-UHFFFAOYSA-N Clc1ccc(CN(CCBr)CCBr)c(Cl)c1 chembl_34, spark 6.0 6.25 5.5 [] [] ['Alkaloids'] gram-negative +STAASKPAHWBIQZ-UHFFFAOYSA-N Cl.Clc1ccc(CN(CCn2cncn2)CCn2cncn2)cc1Cl chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UWDLWBDHQXAMRG-UHFFFAOYSA-N Clc1ccc(CN(CCn2cncn2)CCn2cncn2)cc1Cl.O=[N+]([O-])O chembl_34 5.0 4.0 4.0 gram-positive +NQDUZMTULKEPHL-UHFFFAOYSA-N Fc1ccc(CN(CCBr)CCBr)c(F)c1 chembl_34, spark 6.0 5.75 5.0 [] [] ['Alkaloids'] gram-positive +PSHFZXXUNFXHIB-UHFFFAOYSA-N Clc1ccc(CN(CCBr)CCBr)cc1Cl chembl_34, spark 5.5 6.0 5.0 [] [] ['Alkaloids'] gram-negative +USWXNPDXNYWWCA-UHFFFAOYSA-N Clc1ccc(CN(CCn2cncn2)CCn2cncn2)cc1Cl chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +LROWCAUWSDFHRK-UHFFFAOYSA-N Cl.Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2-c2ccccc2)c(Cl)c1 chembl_34 5.0 6.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +GBIGIWYLVPYNEL-UHFFFAOYSA-N Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2)c(Cl)c1 chembl_34, spark 4.5 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +AYYBTHLCPQIQIQ-UHFFFAOYSA-N Cl.Clc1ccc(CN(CCn2cncn2)CCn2cncn2)c(Cl)c1 chembl_34 4.5 4.5 5.5 [] [] ['Alkaloids'] fungi +QEHZEGFXAUORLH-UHFFFAOYSA-N Cl.Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2)c(Cl)c1 chembl_34 5.0 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +XZQIEAXTBOBILJ-UHFFFAOYSA-N Cl.Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2)cc1Cl chembl_34 5.0 4.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +UWBNBUNWYDAECY-UHFFFAOYSA-N Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2)c(Cl)c1.O=[N+]([O-])O chembl_34 5.0 4.5 4.0 gram-positive +UXMDGRWVPVQLCZ-UHFFFAOYSA-N Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2)cc1Cl.O=[N+]([O-])O chembl_34 5.0 4.5 4.0 gram-positive +UNDSUWWHCYCACE-UHFFFAOYSA-N Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2-c2ccccc2)c(Cl)c1.O=[N+]([O-])O chembl_34 5.0 5.0 4.0 gram-positive +PVKLUDAGKCSCCA-UHFFFAOYSA-N Clc1ccccc1CN(CCBr)CCBr chembl_34, spark 4.5 4.25 4.0 [] [] ['Alkaloids'] gram-positive +GLSMYINNZCGDAP-UHFFFAOYSA-N Clc1ccc(CN(CCBr)CCBr)cc1 chembl_34, spark 4.0 5.0 4.5 [] [] ['Alkaloids'] gram-negative +GUNGBIAJROLREZ-UHFFFAOYSA-N Fc1ccc(CN(CCn2cncn2)CCn2cncn2)c(F)c1 chembl_34, spark 4.0 4.25 [] [] ['Alkaloids'] gram-negative +YWYKMYJSQLSMRO-UHFFFAOYSA-N CCc1nc(C)cn1CCN(CCn1ccnc1)Cc1ccc(Cl)cc1Cl chembl_34, spark 4.5 4.25 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ZCBLXNQLLQHNFD-UHFFFAOYSA-N Cl.Fc1ccc(CN(CCn2cncn2)CCn2cncn2)c(F)c1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +FHTXRSWIKGHDGZ-UHFFFAOYSA-N Cl.Fc1ccc(CN(CCn2ccnc2)CCn2ccnc2)c(F)c1 chembl_34 5.0 4.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +UUOQZTPWQNXEOA-UHFFFAOYSA-N Clc1ccc(CN(CCn2cncn2)CCn2cncn2)c(Cl)c1.O=[N+]([O-])O chembl_34 4.0 4.5 5.5 fungi +FUMNIIFCOJJOBF-UHFFFAOYSA-N Clc1cccc(CN(CCBr)CCBr)c1 chembl_34, spark 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +SXTNBLATHWGNCZ-UHFFFAOYSA-N Clc1ccc(CN(CCn2cncn2)CCn2cncn2)c(Cl)c1 chembl_34, spark 4.0 4.0 7.0 [] [] ['Alkaloids'] fungi +XQXHQJXEEOEBCI-UHFFFAOYSA-N Clc1cccc(CN(CCn2cncn2)CCn2cncn2)c1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +WAJLMVWYGIUNIT-UHFFFAOYSA-N Clc1ccc(CN(CCn2cncn2)CCn2cncn2)cc1 chembl_34, spark 4.0 4.25 [] [] ['Alkaloids'] gram-negative +WBUYYBTYXIKIBP-UHFFFAOYSA-N Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2)cc1Cl chembl_34, spark 4.5 4.75 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +OCLIBHOFHUPFRD-UHFFFAOYSA-N Clc1ccccc1CN(CCn1ccnc1)CCn1ccnc1 chembl_34, spark 4.0 4.75 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +WPJBRJLLBMNSRN-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CCN(CCn1ccnc1)Cc1ccc(Cl)cc1Cl chembl_34, spark 4.0 4.75 gram-negative +KQRHAQXYOXIUTO-UHFFFAOYSA-N Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2-c2ccccc2)c(Cl)c1 chembl_34, spark 5.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DVIJIHGAZPRIGU-UHFFFAOYSA-N Cc1cc2ncn(CCN(CCn3cnc4cc(C)c(C)cc43)Cc3ccc(Cl)cc3Cl)c2cc1C chembl_34, spark 4.0 4.75 [] [] ['Alkaloids'] gram-negative +VPLJHFUWBUDGPB-UHFFFAOYSA-N Fc1ccc(CN(CCn2cncn2)CCn2cncn2)c(F)c1.O=[N+]([O-])O chembl_34 4.0 4.5 4.0 gram-negative +NMKBMPGGXNLOIQ-UHFFFAOYSA-N Fc1ccc(CN(CCn2ccnc2)CCn2ccnc2)c(F)c1.O=[N+]([O-])O chembl_34 4.0 4.0 4.0 fungi +LREYHNHNKTXLKZ-UHFFFAOYSA-N Fc1ccc(CN(CCn2ccnc2)CCn2ccnc2)c(F)c1 chembl_34, spark 4.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +QAQOXDVJLQMWEA-UHFFFAOYSA-N Clc1cccc(CN(CCn2ccnc2)CCn2ccnc2)c1 chembl_34, spark 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +IGGHZAVPMJAWCV-UHFFFAOYSA-N Clc1ccc(CN(CCn2ccnc2)CCn2ccnc2)cc1 chembl_34, spark 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +BPRFDVVRPJLJQD-UHFFFAOYSA-N Clc1ccc(CN(CCn2cnc3ccccc32)CCn2cnc3ccccc32)c(Cl)c1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CXDJZMPZORMIQM-UHFFFAOYSA-N Cl.Fc1ccc(CN(CCn2cnc3ccccc32)CCn2cnc3ccccc32)c(F)c1 chembl_34 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QQDKCVGSGFEXQJ-UHFFFAOYSA-N Fc1ccc(CN(CCn2cnc3ccccc32)CCn2cnc3ccccc32)c(F)c1 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VHQIQZSXAVZBDS-UHFFFAOYSA-N OCCN(CCO)Cc1ccc(F)cc1F chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GJLBARZZKOPHQS-UHFFFAOYSA-N OCCN(CCO)Cc1ccc(Cl)cc1Cl chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YXYOXGSDQLJFDP-UHFFFAOYSA-N OCCN(CCO)Cc1ccc(Cl)c(Cl)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VTVFUEBFHBNANK-UHFFFAOYSA-N Clc1ccccc1CN(CCn1cncn1)CCn1cncn1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +HUMTXSBSOYZOBQ-UHFFFAOYSA-N Fc1ccc(CN(CCn2cnc3ccccc32)CCn2cnc3ccccc32)c(F)c1.O=[N+]([O-])O chembl_34 4.0 gram-positive +CLRLVFRLOAGJAB-UHFFFAOYSA-N OCCN(CCO)Cc1ccccc1Cl chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MKGGXTPUSBBBSN-UHFFFAOYSA-N OCCN(CCO)Cc1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UFQVSHVGMZVZIN-UHFFFAOYSA-N CSc1nc2sc3c(c2c(=S)[nH]1)CCCC3 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CQEDUTDMYTUTLF-UHFFFAOYSA-N CSc1nc2sc3c(c2c(=S)[nH]1)CCCCC3 chembl_34 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +XEKYRBPXHAMKGP-JPUXWFAOSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=S)[nH]2)CCCC4)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KKXGNXWKPSKHQQ-RPZVGCSNSA-N OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=S)[nH]2)CCCC4)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GKCONVKRBBWQBX-NJQDOHAQSA-N OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=S)[nH]2)CCCCC4)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QPZUIKDMJBIUFK-ZVQINVJOSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=S)[nH]2)CCCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +LRCWDNBWXBOOFB-YBLVNJCRSA-N OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=S)[nH]2)CCCC4)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +RFLZZNSIZFIULO-UHFFFAOYSA-N S=c1[nH]c(=S)c2c3c(sc2[nH]1)CCCC3 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OARIZUYHEJHGNT-UHFFFAOYSA-N S=c1[nH]c(=S)c2c3c(sc2[nH]1)CCCCC3 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YPYTYEBXIKCLLC-UHFFFAOYSA-N S=c1c2c3c(sc2nc2n(-c4ccccc4)nc(-c4ccccc4)n12)CCCC3 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VNBLVLKGCGATHI-UHFFFAOYSA-N CC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2nc3sc4c(c3c(=S)n12)CCCC4 chembl_34 4.0 gram-negative +SBPBBICXVHIMBE-UHFFFAOYSA-N CCOC(=O)c1nn(-c2ccc(C)cc2)c2nc3sc4c(c3c(=S)n12)CCCC4 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RQTGXWVJKBDATB-CLCOLTQESA-N N#C/C(C(=O)Nc1nc2ccccc2s1)=C1/SC=C(c2ccccc2)N1c1ccccc1 chembl_34 4.0 4.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LBKSGGOJEPFPBF-QGOAFFKASA-N N#C/C(C(=O)Nc1nc2ccccc2s1)=C1\SCC(=O)N1c1ccccc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +JGKUHLHACQTRRU-UHFFFAOYSA-N O=C1CSC(CC(=O)Nc2nc3ccccc3s2)=N1 chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DTKNDFXTXKBJKZ-UHFFFAOYSA-N Nc1c(C(=O)Nc2nc3ccccc3s2)sc(=S)n1-c1ccccc1 chembl_34 4.5 4.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LDTRXHMNASNGHP-UHFFFAOYSA-N Nc1sc2c(c1C(=O)Nc1nc3ccccc3s1)CCCC2 chembl_34 5.0 4.0 4.0 [] [] [] gram-positive +JEFYWERAUQJFNA-UHFFFAOYSA-N Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)Nc1nc2ccccc2s1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ACIFZZIYVIOYRJ-UHFFFAOYSA-N CCOC(=O)c1sc(Nc2ccccc2)c(C(=O)Nc2nc3ccccc3s2)c1N chembl_34 5.5 4.0 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CGMVADAOXXUELC-UHFFFAOYSA-N Nc1[nH]nc(-c2cn(-c3ccccc3)nc2-c2ccccc2)c1C(=O)Nc1nc2ccccc2s1 chembl_34 5.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OXWVLECUOULOKA-UHFFFAOYSA-N Cc1cc(C)c2c(n1)[nH]n1c(=N)c(C(=O)Nc3nc4ccccc4s3)nnc21 chembl_34 4.0 4.5 4.5 [] [] ['Alkaloids'] fungi +VDHQOBMTUQTYPX-UHFFFAOYSA-N Cc1cc(O)n2nc(Nc3ccccc3)c(C(=O)Nc3nc4ccccc4s3)c2n1 chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +QVJVADDVIWMRHW-UHFFFAOYSA-N O=C(Nc1nc2ccccc2s1)c1c(Nc2ccccc2)nn2c(-c3cccs3)ccnc12 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +UIGWMALNXYPKDV-UHFFFAOYSA-N O=c1c2c(Nc3ccccc3)n[nH]c2ncn1-c1nc2ccccc2s1 chembl_34 4.0 4.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HZASJPPFUWLGNB-GXBUFBABSA-N O=C(Nc1nc2ccccc2s1)c1c(Nc2ccccc2)n[nH]c1/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 5.5 4.0 4.5 [] [] [] gram-positive +TZCSIFOYBLPUIF-BNYLVOSESA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C=O)CC=O chembl_34 5.5 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UTZVSIXTYYWUOB-USJZOSNVSA-N CON(C)C(=O)C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]1(C)O chembl_34 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +VIDDFVARQSTPGA-RLFYNMQTSA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)N(C)OC chembl_34 4.5 ['Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +BFWKKBSHTOEBHL-XWDNMSNZSA-N C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1CC=O chembl_34 5.0 ['Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XPOIQAIBZGSIDD-UHFFFAOYSA-M CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1.[I-] chembl_34 4.0 4.0 gram-positive +PYYQQLHMGIKUEM-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +TZKFVTGJHPKMDV-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.COc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +CFANAEYXMLFFTG-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.O=S(=O)([O-])c1ccc(Br)cc1 chembl_34 4.0 gram-positive +AXUOWWGUAUHRHS-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.O=S(=O)([O-])c1ccc(Cl)cc1 chembl_34 4.0 4.0 gram-positive +YIPPNRMZBDBMGA-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.Nc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 gram-positive +FRKXFCHWSDXNIW-HCUGZAAXSA-M CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.[I-] chembl_34 4.0 4.0 gram-positive +PCVKDZATUOHJTI-HCUGZAAXSA-M CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +ILYHFOJCHIGZQQ-HCUGZAAXSA-M CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.COc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 gram-positive +VMPNVUNYAOURTK-HCUGZAAXSA-M CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.O=S(=O)([O-])c1ccc(Br)cc1 chembl_34 5.0 4.0 gram-positive +YCCKYZDCEBGLGN-HCUGZAAXSA-M CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.O=S(=O)([O-])c1ccc(Cl)cc1 chembl_34 4.0 gram-positive +SYIBFNVDZIEQBP-HCUGZAAXSA-M CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.Nc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 gram-positive +VGLNXCCOYCGRLG-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-] chembl_34 5.0 4.0 gram-positive +WMJIBHJYLDUUEG-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 6.0 4.0 gram-positive +NVFULKUBSFLBEM-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.COc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +JQESYYCAXTXGLW-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.O=S(=O)([O-])c1ccc(Br)cc1 chembl_34 6.0 4.0 gram-positive +AATGHMWTMUVTAE-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.O=S(=O)([O-])c1ccc(Cl)cc1 chembl_34 6.0 4.0 gram-positive +MCKWSVFXAPTNOC-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.Nc1ccc(S(=O)(=O)[O-])cc1 chembl_34 5.0 4.0 gram-positive +PBLQKMAXGDVVHT-MXZHIVQLSA-M CCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-] chembl_34 4.0 4.0 gram-positive +IJVXZBVIILXLBE-MXZHIVQLSA-M CCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.5 4.0 gram-positive +MAMLJBIQBWONFY-MXZHIVQLSA-M CCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.COc1ccc(S(=O)(=O)[O-])cc1 chembl_34 5.0 4.0 gram-positive +IBMKJFGBMRWEDO-MXZHIVQLSA-M CCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.O=S(=O)([O-])c1ccc(Br)cc1 chembl_34 5.0 4.0 gram-positive +QQAMHNIXSPMSJB-MXZHIVQLSA-M CCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.O=S(=O)([O-])c1ccc(Cl)cc1 chembl_34 4.0 4.0 gram-positive +ZYSKASJKDITNBW-MXZHIVQLSA-M CCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.Nc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +VNPNVOOVRJRTKL-YQBPEVGYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncc3ccccc23)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KTOZSPPAFOLWMY-HBFWNTKLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cccnc2)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XIWVQCGRQMDLQI-TXDBRPNISA-N CC[C@H]1OC(=O)[C@H](C)C(OC/C=C/c2ccnc3ccccc23)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccnc3ccccc23)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JOZTWASKYSFECA-CLLGRFLWSA-N C=CCOC1[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@H]2[C@@H](C)/C(=N/OC/C=C/c2cncnc2)[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUZUCUJJGVERAG-BXLSRRBLSA-N CC[C@H]1OC(=O)[C@H](C)C(O/C=C\Cc2ccnc3ccccc23)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HFQXJZJFAHTKKH-QLJOTHDBSA-N C=CCOC1[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/OC/C=C/c2cncnc2)[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GPMSCAIHDUSNFA-CMMPAQLGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AJFBQBSZLCNPFQ-NZTDLYSZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3ncccc3c2)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UQVKPERVMFDVBJ-WNVREQRXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc(-n3ccnc3)cc2)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HCQSAICLLLPNDM-OYBABQRXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncnc2)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AGRQYEVBCNOVSV-UHFFFAOYSA-N c1ccc(-c2nnc(-c3cn(-c4ccccc4)nc3-c3ccccc3)o2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KVVMAYJPPJIIFO-UHFFFAOYSA-N Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 4.0 [] [] [] gram-positive +ZQEPLKZXXPIWGS-UHFFFAOYSA-N Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 4.0 [] [] [] gram-positive +SRGMIYFCNZNNBP-UHFFFAOYSA-N Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +BHIVIHRHGXYLSI-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +UBWFFJHKALEWCC-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DIZPXIPTIAFZLP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 5.0 gram-positive +PZYWARXXKBVSBJ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-n2cc(-c3nnc(-c4ccccc4)o3)c(-c3ccccc3)n2)cc1 chembl_34 4.5 4.0 gram-positive +MQGSTYMQXZKGAX-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 5.0 4.0 gram-positive +QYUYXYJNPLQXGU-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-n2cc(-c3nnc(-c4ccccc4)o3)c(-c3ccc(F)cc3)n2)cc1 chembl_34 4.5 4.0 gram-positive +IJCSOQNALXUFJY-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 5.0 4.0 gram-positive +JXFSIUYVBWLNJX-UHFFFAOYSA-N O=S(=O)(Cc1nnc(-c2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JZOYKVZUFZCAPO-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3ccc(C)cc3)s2)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +BWCHFPBEGWMKLI-UHFFFAOYSA-N O=S(=O)(Cc1nnc(CS(=O)(=O)c2ccccc2)s1)Nc1ccccc1 chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +VJRYFHYCUHUXKP-UHFFFAOYSA-N O=S(=O)(Cc1nnc(CS(=O)(=O)c2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QODXZESJVXQCSC-UHFFFAOYSA-N NNc1nc2ccc(F)cc2s1 chembl_34, spark 3.5 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YWLCJGPJVPUESW-UHFFFAOYSA-N NNc1nc2ccc(Br)cc2s1 chembl_34, spark 3.5 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HCIQJRCGPLSQLH-UHFFFAOYSA-N NNc1nc2ccc([N+](=O)[O-])cc2s1 chembl_34, spark 3.0 4.0 3.0 4.0 gram-negative +FKQJZJBFHUUYBV-UHFFFAOYSA-N Cc1ccc2nc(NN)sc2c1 chembl_34, spark 4.0 3.75 3.5 3.5 [] [] ['Alkaloids'] gram-positive +QAMZBKMFWQSHDV-UHFFFAOYSA-N COc1ccc2nc(NN)sc2c1 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +JBAIRAQEQLLZMN-UHFFFAOYSA-N NNc1nc2ccc(Cl)cc2s1 chembl_34, spark 3.0 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DYWNRVWOUASMDT-UHFFFAOYSA-N Cc1cccc2sc(NN)nc12 chembl_34, spark 3.0 4.0 4.0 3.0 [] [] ['Alkaloids'] fungi +AVDOFMGETZDDRR-UHFFFAOYSA-N NNc1nc2c([N+](=O)[O-])cccc2s1 chembl_34, spark 3.5 3.25 4.0 3.0 fungi +ZZHFGILXIZQNRQ-UHFFFAOYSA-N NNc1nc2cc(Cl)c(Cl)cc2s1 chembl_34, spark 3.5 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-negative +VATAQQYXLCOZEX-UHFFFAOYSA-N NNc1nc2c(Cl)cccc2s1 chembl_34, spark 3.0 4.0 3.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WYYYIYXYBQGPMC-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)o2)cc1 chembl_34, spark 4.0 4.0 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UTDKPOVTMVBVDB-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(F)cc3s2)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RPVICAXALHGAOP-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(Br)cc3s2)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PBBHXHSCSMCYNV-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 gram-positive +JHYJGPMKXANEEP-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(C)cc3s2)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NYDLBNKZQQYIOF-UHFFFAOYSA-N COc1ccc2nc(Nn3c(-c4ccc(C)cc4)nnc3-c3cccnc3)sc2c1 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VPZQJZVRNUVRSJ-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(Cl)cc3s2)cc1 chembl_34, spark 3.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LHDJTVVHIFJOLK-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3c(C)cccc3s2)cc1 chembl_34, spark 3.5 3.75 4.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AGTKBCFKDXHRMZ-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3c([N+](=O)[O-])cccc3s2)cc1 chembl_34, spark 3.5 5.0 3.0 4.0 gram-negative +JOCLVVXLKGYGMB-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3cc(Cl)c(Cl)cc3s2)cc1 chembl_34, spark 3.5 3.75 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VZLSSZZZOYEPAX-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3c(Cl)cccc3s2)cc1 chembl_34, spark 3.5 3.75 3.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QHOXYVNRQLJLAO-FDCTVVDYSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JDLKFOPOAOFWQN-UHFFFAOYSA-N C=CCS[S+]([O-])CC=C chembl_34, spark 6.0 5.0 gram-negative +LLYYNOVSVPBRGV-MVNKZKPCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34, spark 7.0 5.5 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ICVKYYINQHWDLM-IAGPQMRQSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)C(O)C(O)C(=O)O chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YMVJINCWEIPOFL-FXMYHANSSA-N COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C(O)CC(O)C(=O)O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +AYIRNRDRBQJXIF-NXEZZACHSA-N CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1 chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +GMSGDHFEZOUAOV-UHFFFAOYSA-N CCC(C)NCc1cn(-c2cc(C)nc3ccc(OC)cc23)nn1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AYIRDVGLGHKAIH-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(C)C)CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BZYXDNQRKBDERU-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCC(N5CCOCC5)CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PWKAUGGZMSWZED-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(c5ccccc5)CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AGWLBHBEPQLBPT-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN(C)C4CCCCC4)nn3)c2c1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +TVMLBYWCHFPSQZ-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCOCC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XRUYFPIHDANCCI-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC4CCCCC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LAJHXCOJAZIHSM-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNCCCN(C)C)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VNLUIJZCMQGBRU-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN(C)CCN(C)C)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UZLWCZVALSWFMT-UHFFFAOYSA-N COc1ccc(N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)c(C)c1 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BRMGJGNPZMNNCR-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(c5ccc(C)cc5)CC4)nn3)c2c1 chembl_34, spark 4.0 4.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KEKPAYMIDZZACY-UHFFFAOYSA-N COc1ccc(N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VCHWUQIKOSMXMI-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(c5ccc(F)cc5)CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LMBANIATORLBTR-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(c5ccccc5F)CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NNRNRZMAUKTYIR-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C5CCCCC5)CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PPOJMXGNCHVKMT-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(C)=O)CC4)nn3)c2c1 chembl_34, spark 5.5 6.0 5.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SNCDJMRQVPQBBA-UHFFFAOYSA-N CCN1CCN(Cc2cn(-c3cc(C)nc4ccc(OC)cc34)nn2)CC1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MFRSUTZICBDFCZ-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C)CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VMGKXLWDOGYRHZ-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCC(c5ccccc5)CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DDYKRJWLUCFOMQ-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCCCC4)nn3)c2c1 chembl_34, spark 4.5 4.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JVKQFKRSGSOJKI-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCCC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KDWVMRRFVZOFDX-UHFFFAOYSA-N CCN(CC)Cc1cn(-c2cc(C)nc3ccc(OC)cc23)nn1 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NGEICRJIYMBXOF-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN(C)C)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FZFUWVOSHDHPRX-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC4CCCC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YICCCPXLCGJJBB-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC4CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QYVOXSLDHVMNCP-PGMHBOJBSA-N Cc1[nH]cnc1C(=O)N/N=C1\SC(CC(=O)O)C(=O)N1c1ccc(F)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ODMAECSCGBJXGF-PGMHBOJBSA-N Cc1[nH]cnc1C(=O)N/N=C1\SC(CC(=O)O)C(=O)N1c1ccc(Cl)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +FQGZIGDTMBMIOD-UHFFFAOYSA-N Cc1[nH]cnc1C(=O)NNC(=S)Nc1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QJPBRPCBQDDVEG-UHFFFAOYSA-N Cc1[nH]cnc1C(=O)NNC(=S)Nc1ccc(F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HPPUAEJGGNZSEP-SILNSSARSA-N Cc1[nH]cnc1C(=O)N/N=C1\SC(CC(=O)O)C(=O)N1c1ccccc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +JGRMYDWVMIAEQK-UHFFFAOYSA-N COc1ccc(NC(=S)NNC(=O)c2nc[nH]c2C)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DTQSNQAVMYCORR-UHFFFAOYSA-N Cc1[nH]cnc1C(=O)NNC(=S)Nc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UXQFEGOXLVQQRW-ZFXQBPEASA-N CCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GJZQMCGAPCKLSV-DHYPGBPMSA-N CCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GTNWNACCTUELRW-PBOCTLDCSA-N CCCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DIJNOYAKRLQUDM-UUOYPMPJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NC2CCCCC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUTUHQGKAASSRT-DHYPGBPMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCOC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CDRNZMTXEYQPCZ-PBOCTLDCSA-N CCOCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LLZPXCJAJKKNLN-AKMZWVLVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCOC(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 5.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BRRNDCHYSXRFFV-KBYOKOPHSA-N CCCCOCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QQGFHUBVUWQABR-ZFXQBPEASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCO)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JIJPDKNEJJHULW-MTNHZRDOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccco2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RASAAHPQOOHWGY-JAXUSSJESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2nccs2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RNIVHJYUOBLCGA-IFVNVZACSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AZGTZNVLAIYGHP-HMNUXCMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GOHDQPBLBSJMMG-LCGDSQSCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LTCZHTNYMUJMRV-LCGDSQSCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(Cl)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IPSQKUZTSRDWTH-LCGDSQSCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(Br)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SVNFQKPYIYHKTO-LCGDSQSCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(O)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YFVPIUAMOPBQPT-HBHUDVGZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(C)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XLJTYUUQWFDECA-HBHUDVGZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JUFGZFCKSBSSMX-OTOJIZTOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RYLQUKGBHLCZKR-HQCGWKBTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(OC)c(OC)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SVUAFCGEPVPHCM-HMNUXCMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(O)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OOLIWLDSIZHBOT-HMNUXCMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JLTRRPNSEWGNKV-HMNUXCMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XTKHQLCRSISCHP-HMNUXCMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JVOGVDOFRQIGNG-HMNUXCMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Br)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](OC)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NNUJUCBITNFSLG-UHFFFAOYSA-N O=c1c2c3c(sc2nnn1-c1cccc(Cl)c1)CCCC3 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MCWFGSBELASVAP-UHFFFAOYSA-N O=c1c2c3c(sc2nnn1-c1ccc(Cl)cc1)CCCC3 chembl_34 5.0 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ADUFYVNLTGLCII-UHFFFAOYSA-N O=c1c2c3c(sc2nnn1-c1ccc(F)c(Cl)c1)CCCC3 chembl_34 5.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XWKVMAJFOFFXML-UHFFFAOYSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +CLGINEXJLMRDSY-UHFFFAOYSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1ccccc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +FVFOCSAFCGQPKE-CAOOACKPSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +DGJBCVGFPFQIOC-CAOOACKPSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1cccc([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +ANZIGEZBGDGXRK-UHFFFAOYSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1ccccc1Cl chembl_34 5.0 5.0 5.0 fungi +SJWDBKWBFHCWPA-UHFFFAOYSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 fungi +PTYJORSMJNZQDL-QGMBQPNBSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1Cl chembl_34 5.0 5.0 5.0 fungi +MOURQGPYUBIWBN-QGMBQPNBSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 fungi +RXGRQNKHEFGNEM-UHFFFAOYSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1ccccc1Br chembl_34 5.0 5.0 5.0 fungi +ADFDYLLKOYNGAQ-UHFFFAOYSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1cccc(Br)c1 chembl_34 5.0 5.0 5.0 fungi +IGKYFZXKQMEGDA-CAOOACKPSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1O chembl_34 5.0 5.0 5.0 fungi +UYHODIKEDJPJRC-QGMBQPNBSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1Br chembl_34 5.0 5.0 5.0 fungi +OBJLWRYYZHGAMA-QGMBQPNBSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1cccc(Br)c1 chembl_34 5.0 5.0 5.0 fungi +ZWGQLRYHHQASFP-UHFFFAOYSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1ccccc1 chembl_34 5.0 5.0 5.0 fungi +RKQDVKZUKLNQGN-UHFFFAOYSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)NN1C(=O)CSC1c1ccccc1O chembl_34 5.0 5.0 5.0 fungi +ZFBMCYCIMNCHEE-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1 chembl_34 5.0 5.0 5.0 fungi +CTRBCQHDQMXBOW-RQZCQDPDSA-N O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1 chembl_34 5.0 5.0 5.0 fungi +WNSGTBZXYVWCHX-UHFFFAOYSA-N COc1ccccc1C1SCC(=O)N1NC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21 chembl_34 5.0 5.0 5.0 fungi +QWWRATYRFSRYFX-GIJQJNRQSA-N COc1ccc(/C=N/NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1 chembl_34 4.5 5.0 5.0 fungi +GIMQBXWKJVVQOP-UHFFFAOYSA-N CN(C)c1ccc(C2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1 chembl_34 4.5 5.0 5.0 fungi +LJIHECGTGOHKIH-GIJQJNRQSA-N COc1ccccc1/C=N/NC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21 chembl_34 4.5 5.0 5.0 fungi +SQXNPLNBYUXBBY-UHFFFAOYSA-N Cc1ccc(C2SCC(=O)N2NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1 chembl_34 4.5 5.0 5.0 fungi +OGXNLARFFABVRF-VXLYETTFSA-N CN(C)c1ccc(/C=N/NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1 chembl_34 4.0 5.0 5.0 fungi +SGRCLFHZKBSYIO-GIJQJNRQSA-N Cc1ccc(/C=N/NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1 chembl_34 4.0 5.0 5.0 fungi +DGAWJHVAENNJEY-UHFFFAOYSA-N NNC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21 chembl_34 4.0 4.0 4.0 fungi +NNSARDRTNCGZMW-UHFFFAOYSA-N CCOC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21 chembl_34 4.0 4.0 4.0 fungi +CZBMJIYJYWOCGQ-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccccc1O chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +RBOADQHTLCDRJI-UHFFFAOYSA-N COc1ccccc1C1CC(c2cc3ccccc3o2)=NN1C(=O)c1ccncc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +XFTDJGYTDWLRCW-UHFFFAOYSA-N CN(C)c1ccc(C2CC(c3cc4ccccc4o3)=NN2C(=O)c2ccncc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +QXMCYJALHOYSIR-UHFFFAOYSA-N O=C(O)c1ccccc1C1CC(c2cc3ccccc3o2)=NN1C(=O)c1ccncc1 chembl_34 5.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +VSLYMXYRVKDUCB-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1cccc([N+](=O)[O-])c1 chembl_34 5.0 acid-fast +OHRYLXNELQNLGH-UHFFFAOYSA-N COc1ccc(C2CC(c3cc4ccccc4o3)=NN2C(=O)c2ccncc2)c(O)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FVFOJWOISVFOIP-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccc(O)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +CRIZRAGWKRAOCP-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +KFWBBDDIOXEMQJ-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +JQLRBWSLHFBWDQ-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccccc1[N+](=O)[O-] chembl_34 5.0 acid-fast +MHSOMORPRBGQRC-UHFFFAOYSA-N COc1ccc(C2CC(c3cc4ccccc4o3)=NN2C(=O)c2ccncc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KQTHNXYUBFTIRV-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SIIKMWIKTHGADB-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccco1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +URKRXJPQEGAYOB-ZHACJKMWSA-N O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1/C=C/c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RAPOVBSDRWQOJI-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccccc2O)c(=O)c2ccc(C)nc21 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +CECBWJZENVPUOZ-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccccc2OC)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PSBAJVLBDCJOGU-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccc(N(C)C)cc2)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] [] acid-fast +YLNWDEOKLVBJIC-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccccc2C(=O)O)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] [] acid-fast +IXDQZUJQGIDLCH-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(C)nc21 chembl_34 5.5 acid-fast +VBTUTKQAYHFRRL-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccc(OC)cc2O)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XPHLXQVKRAOQJJ-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccc(O)cc2)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HLJQCOCMDXKVBQ-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] [] acid-fast +UEDMWZICWQAXBE-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccccc2Cl)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] [] acid-fast +CKIHYDMDVSDJKX-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccccc2[N+](=O)[O-])c(=O)c2ccc(C)nc21 chembl_34 5.5 acid-fast +IUEUIWVYDBKHGM-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccc(OC)cc2)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VYKWBDDGPMKJRW-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccccc2)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QLJHJQVQXUAWBZ-UHFFFAOYSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] [] acid-fast +HEBPZEDXEBGHDH-CCEZHUSRSA-N CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2/C=C/c2ccccc2)c(=O)c2ccc(C)nc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GTRWBCRNNYLZNQ-UHFFFAOYSA-N O=c1[nH]nnc2sc3c(c12)CCCC3 chembl_34 4.0 4.0 4.0 [] [] [] fungi +JRNMITOICVFZHK-UHFFFAOYSA-N Cn1nnc2sc3c(c2c1=O)CCCC3 chembl_34 4.0 4.0 4.0 [] [] [] fungi +MOBFWBPBMVKOME-UHFFFAOYSA-N CCn1nnc2sc3c(c2c1=O)CCCC3 chembl_34 4.0 4.0 4.0 [] [] [] fungi +GAACZZPTHCZDLQ-UHFFFAOYSA-N O=c1c2c3c(sc2nnn1-c1ccccc1)CCCC3 chembl_34 5.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HXKMEIHBJXYHMZ-UHFFFAOYSA-N Cc1ccccc1-n1nnc2sc3c(c2c1=O)CCCC3 chembl_34 5.0 4.5 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CDIBWBHEPORTHZ-UHFFFAOYSA-N Cc1cccc(-n2nnc3sc4c(c3c2=O)CCCC4)c1 chembl_34 5.0 4.5 4.0 [] [] [] gram-positive +DFCGJNHADKKLQO-UHFFFAOYSA-N Cc1ccc(-n2nnc3sc4c(c3c2=O)CCCC4)cc1 chembl_34 5.0 4.5 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SLRWKEFHAZFTPZ-UHFFFAOYSA-N O=c1c2c3c(sc2nnn1-c1ccc(F)cc1)CCCC3 chembl_34 5.0 5.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZRBOALKIHGOJQH-UHFFFAOYSA-N O=c1c2c3c(sc2nnn1-c1ccccc1Cl)CCCC3 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WNCNIHHRHXZERQ-UHFFFAOYSA-N CN1C(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21 chembl_34 5.0 acid-fast +VFRCIUMXOFUYHC-UHFFFAOYSA-N CCN1C(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21 chembl_34 6.0 acid-fast +KOAXQAPANNSBEK-DEDYPNTBSA-N CCN1C(N2CCN(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21 chembl_34 5.0 acid-fast +LKXZWHFDWRMZRS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCN(C3=NS(=O)(=O)c4ccccc4N3c3ccccc3)CC2)o1 chembl_34 6.0 acid-fast +BNVVBQPJDSXVHY-UHFFFAOYSA-N CCN1C(N2CCN(Cc3ccc([N+](=O)[O-])s3)CC2)=NS(=O)(=O)c2ccccc21 chembl_34 5.0 acid-fast +NOPPUEUIYPGAOE-UHFFFAOYSA-N CN1C(N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)=NS(=O)(=O)c2ccccc21 chembl_34 5.0 acid-fast +AICIIXQFDHNVLY-LFVJCYFKSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])o1)N1CCN(C2=NS(=O)(=O)c3ccccc3N2c2ccccc2)CC1 chembl_34 5.0 acid-fast +IRHVCJVCISOATN-KZJSRBBCSA-N O=C(/C=C/C[C@@H]1CC=CC(=O)O1)CCc1ccccc1 chembl_34, spark 4.0 4.5 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MAAVAEOPUSPYQO-NBZFBGEYSA-N O=C1C=CC[C@@H](C/C=C/[C@H](O)CCc2ccccc2)O1 chembl_34, spark 4.0 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +MAAVAEOPUSPYQO-DUIXZTDISA-N O=C1C=CC[C@@H](C/C=C/[C@@H](O)CCc2ccccc2)O1 chembl_34, spark 4.0 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +CGUWNZNLKVCIQL-UHFFFAOYSA-N CCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 chembl_34 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +SYAUQYAKKQUFCR-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccc(Cl)cc3Cl)nn2)cc1 chembl_34 4.0 4.0 3.0 [] [] [] gram-positive +IUYNBYISKZKHRM-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccc(F)cc3F)nn2)cc1 chembl_34 4.0 5.0 3.5 [] [] ['Alkaloids'] gram-negative +MBHHIKVHTZSFIW-UHFFFAOYSA-N CCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 chembl_34 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +GYYCCGSSAHZXFT-UHFFFAOYSA-N CCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +HQRHAJLPTASLQZ-UHFFFAOYSA-N CCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OHYUDFNNTWWDNA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NCWYRBRGKFIDCC-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nn2)cc1 chembl_34 3.5 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +NXJSVSAQMWATLW-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2cn(Cc3cccc(Cl)c3)nn2)cc1 chembl_34 3.5 3.0 [] [] ['Alkaloids'] gram-positive +OYTKGQBOYDSVIF-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccc(Cl)cc3)nn2)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +GMWYUHWGSSHWKO-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccc(F)cc3)nn2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AUDLCBPPTUUGBO-UHFFFAOYSA-N Cc1cccc(Cn2cc(CNS(=O)(=O)c3ccc(N)cc3)nn2)c1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +GECMKZPZSHWQNL-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1 chembl_34 4.0 gram-positive +AVIWATYRNULJAI-UHFFFAOYSA-N CCCCCn1cc(CNS(=O)(=O)c2ccc(N)cc2)nn1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +BKGYWJNFYHIBRN-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3Cl)nn2)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +GGTVKGNUVZBJED-UHFFFAOYSA-N COc1ccc(Cn2cnc3c(-c4cccs4)nc(Cl)nc32)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +SACUYLAKTGKMIA-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccccc2F)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +FMZKDIZLKBRVME-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2cccc(F)c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +WGUWABKUIAWJHS-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccc(F)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +KVJOYIYROUJGRM-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccccc2Cl)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +WBCYNUUFFKRYGE-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2cccc(Cl)c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +LTXUHHSAVXTBLA-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccc(Cl)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +LHUPFKFXYWSXLO-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccccc2Br)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +LUNRQEOWUZPQDT-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2cccc(Br)c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +LXGPWERMQMLRDP-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccc(Br)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +CEAICBNEXQLLFF-UHFFFAOYSA-N Cc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C(C)C)nn2)cc1 chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +GHNAZGDWMCBBEM-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccccc2[N+](=O)[O-])nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +DAIPJTDXDJZWBZ-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +QTNCCVYPBXEHMD-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +AOMKMFRCKPAERF-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccccc2C#N)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +WCXKDXIRYAWKNP-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2cccc(C#N)c2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 fungi +KYFNNJWDLCRMLN-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccc(C#N)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +KEJQWPZSPKFCEC-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccccc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +HIIDYTXENNSMOD-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccc(Cl)cc2Cl)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +UQSJKGGUSSDCSW-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2c(Cl)cccc2Cl)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +UGKVTPJUIARFOC-UHFFFAOYSA-N CC(C)N(Cc1cn(Cc2ccc(C(C)(C)C)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +RFCFOPBRFDHXMO-UHFFFAOYSA-N CC(C)N(Cc1cn(C2CCCCC2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +SYHIMGGXKUOTHS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1cc(CN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C(C)C)nn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +CQGDYOHHNSSWCX-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2ccccc2F)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WGWSHSBZSSIQJO-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2cccc(F)c2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CDXNINUDUZDZSI-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2ccc(F)cc2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +IAZNKUHROYZJKV-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2ccccc2Cl)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +HMIJBDXGBUCLSC-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2cccc(Cl)c2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +PMLSMJFNYFOCJD-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2ccc(Cl)cc2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +CBONYYMNTJXFJN-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2ccccc2Br)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +BPPMDEYCOQFVTC-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2cccc(Br)c2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +LPLKUNYEQCZRIO-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2ccc(Br)cc2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +BARKVWSZTDUPTF-UHFFFAOYSA-N Cc1ccccc1Cn1cc(CN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +FFXQUFWIYYDACY-UHFFFAOYSA-N Cc1cccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JNZAHMOYECHRAS-UHFFFAOYSA-N Cc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +PCDGCWPABISKQY-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1Cn1cc(CN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 chembl_34 5.0 fungi +XKDCRHMUZNODFO-UHFFFAOYSA-N O=[N+]([O-])c1cccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1 chembl_34 5.0 fungi +UJDPQXYCVDOMBI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 chembl_34 6.5 fungi +VTHLFNXSTKRTAZ-UHFFFAOYSA-N N#Cc1ccccc1Cn1cc(CN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XOIUZYSQOPUPOH-UHFFFAOYSA-N N#Cc1cccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +DNKQXMUFRLYJES-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZOCYSLYEOUODFA-UHFFFAOYSA-N OC(CN(Cc1cn(Cc2c(Cl)cccc2Cl)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +JBMSVMFFGLHSPS-UHFFFAOYSA-N CCc1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YAFBHSQMOSPQAD-UHFFFAOYSA-N CC(C)(C)c1ccc(Cn2cc(CN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +PAAREALBFARKGJ-UHFFFAOYSA-N CCCCCn1cc(CN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +OFIDIDHUMSTGOI-UHFFFAOYSA-N OC(CN(Cc1cn(C2CCCCC2)nn1)C1CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZIUSSTSXXLLKKK-KOBPDPAPSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O chembl_34 4.0 5.0 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UEPVWRDHSPMIAZ-IZTHOABVSA-N COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PREBVFJICNPEKM-YDWXAUTNSA-N O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FFRFJIZJLZXEJX-YPCIICBESA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OJFGQVZAISEIPG-IJIVKGSJSA-N O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +YZCBFQDXCIWDOS-BQYBEJQRSA-N O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DQKZBIYOJBTONX-KBXRYBNXSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HMJSBVCDPKODEX-NXZHAISVSA-N COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +YPHDLVFDQFIBJY-NXZHAISVSA-N CCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LPHWSRFCOSEDKN-MKICQXMISA-N CCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCC)c(OC)c2)cc1OC chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XXYYXNNYUJKCQX-FCXRPNKRSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCO)c(OC)c2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AGFIBCPJCYYAPX-FCXRPNKRSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCO)c(OC)c2)ccc1OCCO chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QZUJDXMIYTWCIG-NXZHAISVSA-N C=CCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RFARZHKKCWNFBU-MKICQXMISA-N CCCCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KTURVFABRJBUOO-JOBJLJCHSA-N CCCCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCCC)c(OC)c2)cc1OC chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NNJWPIUDRIAKLH-KBXRYBNXSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GQRYDKSIXWXTSH-NXZHAISVSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QRJJLOCBBXKINS-BQYBEJQRSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(C)=O)cc2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZZUHIUMKPUPMGY-YOYBCKCWSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1OC(C)=O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OVPBMBHDPPQPLI-LUZURFALSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(C)=O)cc2)ccc1OC(C)=O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MVEJIXXVYNHYSA-ZVSIBQGLSA-N CC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)cc1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LOGRCMLRTQLKSI-LQIBPGRFSA-N CC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(C)=O)cc2)cc1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MUYJSOCNDLUHPJ-XVNBXDOJSA-N COc1cc(/C=C/C(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LBTVHXHERHESKG-UHFFFAOYSA-N COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RSAHICAPUYTWHW-UHFFFAOYSA-N COc1cc(CCC(=O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FWDXZNKYDTXGOT-GQCTYLIASA-N COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XPEBDTQSMMTYHF-AGLLBGTNSA-N COc1cc(/C=C/C(=O)/C=C/CCc2ccc(O)c(OC)c2)ccc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QWMYYGNLMQEGNV-GGWOSOGESA-N COc1cc(/C=C/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JUDCTVXWYFNGQQ-FQXJPFFWSA-N COc1cc(/C=C/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GEOHKKVNXDYCNZ-UHFFFAOYSA-N COc1cc(CCCCC(=O)CCc2ccc(O)c(OC)c2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LKLASFRCXLTNMY-FCXRPNKRSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BSYXTLLMKFYJQV-ZESFLVPWSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(O)cc3)[nH]n2)ccc1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NPBDUTLFYHHPSB-FACPPWRESA-N Oc1ccc(/C=C/c2cc(/C=C/c3ccc(O)cc3)[nH]n2)cc1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QUOCIDQIFWYHLB-QHKWOANTSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccccc3)n2)ccc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MRBBFOWSPXHYQT-FCXRPNKRSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)ccc1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NZWFHAVHWPHKHJ-VIKAGGQVSA-N Oc1ccc(/C=C/c2cc(/C=C/c3ccc(O)cc3)on2)cc1 chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AFIDQTJSZPTWMP-XVNBXDOJSA-N COc1cc(/C=C/c2cc(CCc3ccc(O)c(OC)c3)on2)ccc1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JDYKYKYVEKJRRS-UHFFFAOYSA-N COc1cc(CCc2cc(CCc3ccc(O)c(OC)c3)on2)ccc1O chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IDERJXFGBQEASD-MKICQXMISA-N CCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)on2)cc1OC chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HTTCXVQSMJREAA-MKICQXMISA-N CCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)no2)cc1OC chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UZIKCIZSJNENMR-KBXRYBNXSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OC(C)=O)c(OC)c3)no2)ccc1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KYACWYGMXOHVPG-KBXRYBNXSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OC(C)=O)c(OC)c3)on2)ccc1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QMPKXTXVAYPJAK-NXZHAISVSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OC(C)=O)c(OC)c3)on2)ccc1OC(C)=O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CZIGIXUWVXDEGZ-KBXRYBNXSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)no2)ccc1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +POPXPHAZIVYSLT-KBXRYBNXSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)on2)ccc1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LOLJOYNPAHAQMV-NXZHAISVSA-N COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)on2)cc1OC chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MRVJPTOSZPRQGE-IJIVKGSJSA-N Oc1ccc(/C=C/c2cc(/C=C/c3ccc(O)c(O)c3)on2)cc1O chembl_34 4.0 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] acid-fast +VWYVITXKLKIUQS-WMMMYUQOSA-N CCn1cc(C(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c(=O)c2ccc(C)nc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PHUQCMOIKBVLHF-BWAHOGKJSA-N CCN1C(=O)/C(=N\NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2cc(Br)ccc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SCEWDOSKMLWWAX-UHFFFAOYSA-N CCn1cc(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)c(=O)c2ccc(C)nc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RKQDILUBJSIKSL-FAJYDZGRSA-N CCn1cc(C(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)c(=O)c2ccc(C)nc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FHCLGIKJZUJMHH-MOHJPFBDSA-N CCN1C(=O)/C(=N\NC(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2ccccc21 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JLIOKACQNQMMIN-QJOMJCCJSA-N CCn1cc(C(=O)N/N=C2\C(=O)N(C)c3ccccc32)c(=O)c2ccc(C)nc21 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZTMAZUHTOFLFPA-UHFFFAOYSA-N CCn1cc(C(=O)N/N=C2\C(=O)Nc3ccccc32)c(=O)c2ccc(C)nc21 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +URPBIQPJABGDJD-HMXCVIKNSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@@H]12 chembl_34 5.0 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FXZJPQJVKPPOGA-ZRJLEYOISA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccccc4c3[C@@H]12 chembl_34 4.5 4.0 [] ['Diterpenoids', 'Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +BRLKXHLOZJFGLP-BIYCFNCWSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccc(C)cc4c3[C@@H]12 chembl_34 4.5 5.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Terpenoids'] gram-negative +UBUOLKDRYMFOJE-ZRJLEYOISA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccc(F)cc4c3[C@@H]12 chembl_34 5.5 5.0 4.0 [] ['Diterpenoids', 'Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +YMBHVSPMMDFOKI-ZRJLEYOISA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(F)cccc4c3[C@@H]12 chembl_34 5.0 5.0 4.0 [] ['Diterpenoids', 'Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +XHAUUXODLVQAFW-ZRJLEYOISA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccc(Cl)cc4c3[C@@H]12 chembl_34 5.0 5.0 [] ['Diterpenoids', 'Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +QBLRNZJXTOWJAJ-ZRJLEYOISA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(Cl)cccc4c3[C@@H]12 chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +SHUSIXFIMOZQBJ-ZRJLEYOISA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccc(Br)cc4c3[C@@H]12 chembl_34 5.0 5.0 [] ['Diterpenoids', 'Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +JIOCEPSFNCDEBU-ZRJLEYOISA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(Br)cccc4c3[C@@H]12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Terpenoids'] gram-positive +MKQNOLGLBUYUNV-BIYCFNCWSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccc(OC)cc4c3[C@@H]12 chembl_34 4.5 4.0 [] ['Diterpenoids', 'Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +SKMXSAASVDMQAD-CRXYYGHGSA-N CCOc1ccc2[nH]c3c(c2c1)[C@H]1[C@](C)(C(=O)OC)CCC[C@]1(C)c1ccc(C(C)C)cc1-3 chembl_34 4.0 4.5 4.0 [] ['Tryptophan alkaloids'] ['Terpenoids'] gram-negative +MFMAYVBKSGSNFE-ZRJLEYOISA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4ccc([N+](=O)[O-])cc4c3[C@@H]12 chembl_34 5.0 5.0 4.5 gram-positive +PGZCJOPTDHWYES-HMXCVIKNSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12 chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WGCUNWGRSXXFEH-UTTUNMPOSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CC(C)CCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ITQLOWUEOPZNCT-BEOBIDKZSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GDCGBKBYCOYORJ-BPTWAAQQSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C2(CCCC2)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CEBYQQHPNPDPKL-RUCWLPPXSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C2(CCCCC2)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YAYUWBKPFJRPMS-SVDVBACGSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C2(C(C)C2C)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FIHVLQUBKWRTDP-VJFVKSPYSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)C2(CCC2)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KWTUTCFBSYHDMO-BIYCFNCWSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(OC)cccc4c3[C@@H]12 chembl_34 4.0 [] ['Diterpenoids', 'Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +DDFOUSQFMYRUQK-RCDICMHDSA-N C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F chembl_34 7.0 fungi +JGBVNGQJGJKJGK-ZBFKPFJMSA-N CNc1ccc(C(=O)CC(O)CC[C@H](C)[C@H]2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)C(C[C@@H](OC4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]4O)/C=C/C=C/C=C/C=C\C=C/C=C/C=C/[C@@H]2C)O3)cc1.O=C1O[C@H]([C@H](O)CO)C(O)=C1O chembl_34 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +UDEGQRNNGVHRAM-FLBFPOANSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CC8)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C chembl_34 10.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +UCJADMBSBUCTMC-NFDDPLPLSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC8CCC(C7)N8C)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 10.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +NYQQCQUICGAJKY-FSCYXHAYSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(C)N(C)C(C)(C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 10.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +GBAHUAHFFQQBHD-IATMQIPTSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC(N(C)C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 10.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +WDLWHQDACQUCJR-PBFPGSCMSA-N CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WYUSVOMTXWRGEK-HBWVYFAYSA-N COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 chembl_34, spark 5.25 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HJJRIJDTIPFROI-NVKITGPLSA-N CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GXXLUDOKHXEFBQ-YJFSRANCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 chembl_34, spark 6.75 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ASSNCSVJAZEMQG-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4ccc(Cl)cc34)oc2c1OC chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +XFGOMLIRJYURLQ-GOKYHWASSA-N C[C@H]1C=C(c2csc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)n2)CN1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +LZLXHGFNOWILIY-APPDUMDISA-N N#Cc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +SIOAQNNLFVHYDC-KRJSXWOFSA-N C/C(=C\c1cc(F)c(OC[C@H](F)C2CC2)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +JQBKWZPHJOEQAO-DVPVEWDBSA-N Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12 chembl_34 7.0 [] [] ['Polyketides'] gram-positive +PUXGIKZJWQTUOD-VGABSUMASA-N CN[C@@H]1[C@@H](O)[C@@](C)(O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@H](O)CCN)OC[C@]1(C)O chembl_34 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +BRZYSWJRSDMWLG-DJWUNRQOSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 6.5 3.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +UDHCJQLFFYNMNT-UHFFFAOYSA-N CC1=C(c2c(C)cc(O)c3c2C(=O)C(c2c(O)c4c(C)cccc4oc2=O)=C(c2c(O)c4c(C)cccc4oc2=O)C3=O)C(=O)c2c(O)cccc2C1=O chembl_34, spark 4.5 ['Bisnaphthalenes', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +YFAGHNZHGGCZAX-JKIFEVAISA-N Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O chembl_34, spark 6.5 3.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YNTFTTQGRLUAOE-MPSDLUJOSA-N C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JDECNKBYILMOLE-CJQFIEQYSA-N COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/[C@@](C)(O)[C@H](O)[C@@H](C)[C@H]1O chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XFALPSLJIHVRKE-GFCCVEGCSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +VMKVDAAFMQKZJS-LFIBNONCSA-N COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +FYMHQCNFKNMJAV-HOTGVXAUSA-N N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.25 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +WTNSIKUBZJCPLJ-IQOWARLESA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KUNDLEJVAIBADY-UHFFFAOYSA-N N=C(N)c1ccc(OCCCC2CCN(CCCOc3ccc(C(=N)N)cc3)CC2)cc1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +PXDPCRTVJVDTRN-UHFFFAOYSA-N Oc1ccc(Cl)cc1Oc1ccc(Cl)c2cccnc12 chembl_34 5.0 [] [] [] acid-fast +CDSAMNVLRSHLPN-UHFFFAOYSA-N O=C(CC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 acid-fast +FIVPIPIDMRVLAY-RBJBARPLSA-N CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +YGXCETJZBDTKRY-DZCVGBHJSA-N CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +DPKHZNPWBDQZCN-UHFFFAOYSA-N CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KEDAXBWZURNCHS-GPODMPQUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](C(=O)N4CC[C@H](NC(=O)CNC(=N)N)C4)N(C)C3)[C@H](C)[C@H]12 chembl_34 6.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ATTWAJLIMNVEMY-KRWDZBQOSA-N Cc1c(N2CC3=CCCN[C@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 chembl_34, spark 8.0 7.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KLFSEZJCLYBFKQ-WXYNYTDUSA-N CC1(C)[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34, spark 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UTLBSLGWELAEAY-MAVJXHJTSA-N CC[C@@H](O)CCCCC/C=C\CCCCCCCC(=O)O chembl_34 6.0 ['Hydroxy fatty acids', 'Other Octadecanoids'] ['Fatty Acids and Conjugates', 'Octadecanoids'] ['Fatty acids'] gram-negative +UTLBSLGWELAEAY-IVZVJUQRSA-N CC[C@H](O)CCCCC/C=C\CCCCCCCC(=O)O chembl_34 5.5 ['Hydroxy fatty acids', 'Other Octadecanoids'] ['Fatty Acids and Conjugates', 'Octadecanoids'] ['Fatty acids'] gram-negative +SNYNQQPKEZCABD-XQRVVYSFSA-N CCC1(CCCCC/C=C\CCCCCCCC(=O)O)OCCO1 chembl_34 5.0 ['Carbocyclic fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-negative +ZWZXISIBMUDZLV-HYXAFXHYSA-N CCC(=O)CCCCC/C=C\CCCCCCCC(=O)O chembl_34 5.0 ['Other Octadecanoids', 'Oxo fatty acids'] ['Fatty Acids and Conjugates', 'Octadecanoids'] ['Fatty acids'] gram-negative +MGXBHDJXVAWBPH-LULARPCESA-N CC/C(CCCCC/C=C\CCCCCCCC(=O)O)=N/O chembl_34 6.0 ['Other Octadecanoids'] ['Octadecanoids'] ['Fatty acids'] gram-negative +VSAYDYGAVLWUIT-MAVJXHJTSA-N CC[C@@H](O)CCCCC/C=C\CCCCCCCC(N)=O chembl_34 4.5 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] gram-negative +UTMMQDZFCPILNI-MAVJXHJTSA-N CC[C@@H](O)CCCCC/C=C\CCCCCCCC(=O)NO chembl_34 4.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +VXWYTORCKJHROG-WLPBJKJWSA-N CC[C@@H](O)CCCCC/C=C\CCCCCCCC(=O)NS(C)(=O)=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +CBCHRXJIOQGZNV-MAVJXHJTSA-N CC[C@@H](O)CCCCC/C=C\CCCCCCCc1nnn[nH]1 chembl_34 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZMOUALJOEYJPSZ-BDMZYGHZSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +ASZJSONIDZPOBU-LYCMAEONSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QYFQZXNLOIYMRN-SARDKLJWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DZUQHLBRXNWNTF-TWZGNOLOSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SBNSCTJKCPPMNH-AAMQAWDYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QIOVFBTYJHSZDA-AAMQAWDYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KOZGCXLCTCECMS-LYCMAEONSA-N CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YFPRUPGKDHORIG-AAMQAWDYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QNOMBUBYCJQMDZ-XNEGTWGUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](c2ccccc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IKCVVFNFZTUVBF-HTFFZYPESA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(F)cc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HVTSVIYHTDRNTJ-HTFFZYPESA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(I)cc2)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PUTZEXFXMIFNNB-GIDUJCDVSA-N O=C(N/N=C/c1ccccc1O)c1cc(Cl)c(Cl)[nH]1 chembl_34, spark 6.0 5.5 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +BZODXDQHTKUEFT-OMCISZLKSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1cc(Cl)c(Cl)[nH]1 chembl_34, spark 6.0 5.75 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +PCEHSUFDAZGNHB-REZTVBANSA-N COc1ccc(/C=N/NC(=O)c2cc(Cl)c(Cl)[nH]2)cc1OC chembl_34, spark 6.0 5.75 5.0 [] [] ['Alkaloids'] gram-positive +ITMYGWIYDJHSAP-FRKPEAEDSA-N COc1ccc(/C=N/NC(=O)c2cc(Cl)c(Cl)[nH]2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +RDCVBAAKQKAVBG-REZTVBANSA-N COc1ccc(OC)c(/C=N/NC(=O)c2cc(Cl)c(Cl)[nH]2)c1 chembl_34, spark 6.0 5.75 5.0 [] [] ['Alkaloids'] gram-positive +WOOSPAVCVYLPCO-VIZOYTHASA-N O=C(N/N=C/c1ccccc1)c1cc(Cl)c(Cl)[nH]1 chembl_34, spark 6.0 4.75 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +PIIWSJABWYOTFS-AWNIVKPZSA-N O=C(N/N=C/c1ccco1)c1cc(Cl)c[nH]1 chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids'] fungi +FUCOMQJAFCHJKA-CAOOACKPSA-N CN(C)c1ccc(/C=N/NC(=O)c2cc(Cl)c[nH]2)cc1 chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids'] fungi +YWALOPPAOZDPSR-GIDUJCDVSA-N O=C(N/N=C/c1c(O)cccc1O)c1cc(Cl)c[nH]1 chembl_34, spark 6.0 4.75 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +SXELNLOUOQLYJH-GIDUJCDVSA-N O=C(N/N=C/c1ccccc1O)c1cc(Cl)c[nH]1 chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids'] fungi +FCNYVBYIIJXYGX-OMCISZLKSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1cc(Cl)c[nH]1 chembl_34, spark 6.0 4.75 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +DWUPRISKYTVKAC-REZTVBANSA-N COc1ccc(/C=N/NC(=O)c2cc(Cl)c[nH]2)cc1OC chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids'] fungi +BMIZVKDUFBNVCM-FRKPEAEDSA-N COc1ccc(/C=N/NC(=O)c2cc(Cl)c[nH]2)cc1 chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids'] fungi +AOINKFIPUITYAN-REZTVBANSA-N COc1ccc(OC)c(/C=N/NC(=O)c2cc(Cl)c[nH]2)c1 chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids'] fungi +KIUHNLCMCKKYOJ-VIZOYTHASA-N O=C(N/N=C/c1ccccc1)c1cc(Cl)c[nH]1 chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids'] fungi +DSQBJIPTQBRZQU-ZZXKWVIFSA-N O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)c(Cl)[nH]1 chembl_34, spark 6.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YGTAJAPYYLTDPV-HWKANZROSA-N COc1ccc(/C=C/C(=O)c2cc(Cl)c(Cl)[nH]2)cc1OC chembl_34, spark 6.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AZSXJUPCZUWUAA-ONEGZZNKSA-N O=C(/C=C/c1ccco1)c1cc(Cl)c(Cl)[nH]1 chembl_34, spark 6.0 5.75 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +HJCXYQLBTDIRDV-HWKANZROSA-N COc1ccc(OC)c(/C=C/C(=O)c2cc(Cl)c(Cl)[nH]2)c1 chembl_34, spark 5.0 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QQCAWNIMDLSLAO-QPJJXVBHSA-N COc1ccc(/C=C/C(=O)c2cc(Cl)c(Cl)[nH]2)cc1 chembl_34, spark 5.0 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CRMDURKFMFKLJD-AATRIKPKSA-N O=C(/C=C/c1ccccc1O)c1cc(Cl)c[nH]1 chembl_34, spark 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LUPRAKVHBXWEMO-ONEGZZNKSA-N O=C(/C=C/c1ccco1)c1cc(Cl)c[nH]1 chembl_34, spark 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UAZNAMDYVBUKJC-ZZXKWVIFSA-N O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)c[nH]1 chembl_34, spark 5.0 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LGYXXWCXUWHREQ-HWKANZROSA-N COc1ccc(/C=C/C(=O)c2cc(Cl)c[nH]2)cc1OC chembl_34, spark 5.0 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UNSSYGUTGJYVSE-HWKANZROSA-N COc1ccc(OC)c(/C=C/C(=O)c2cc(Cl)c[nH]2)c1 chembl_34, spark 5.0 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RSXMGFCXFBZNTA-QPJJXVBHSA-N COc1ccc(/C=C/C(=O)c2cc(Cl)c[nH]2)cc1 chembl_34, spark 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MRIGXKGCCZYXAX-WLRTZDKTSA-N O=C(N/N=C/c1ccco1)c1cc(Cl)c(Cl)[nH]1 chembl_34, spark 6.0 5.75 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +BKRBMGNYNKVJOW-CAOOACKPSA-N CN(C)c1ccc(/C=N/NC(=O)c2cc(Cl)c(Cl)[nH]2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VAJCQZBNADHUKB-XBXARRHUSA-N COc1ccc(/C=C/C(=O)c2ccc(Cl)[nH]2)cc1 chembl_34, spark 5.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GXISULZNSHOOPY-HWKANZROSA-N O=C(/C=C/c1ccco1)c1ccc(Cl)[nH]1 chembl_34, spark 5.0 5.0 4.0 [] [] [] gram-positive +GCFKRROKVTYEDN-ZZXKWVIFSA-N COc1ccc(/C=C/C(=O)c2ccc(Cl)[nH]2)cc1OC chembl_34, spark 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JMQXMAWLGSWGBC-MYJYVVNQSA-N C[C@H](C[C@H]1CC[C@@H]([C@H](C)Cn2cc(-c3ccccn3)nn2)O1)OC(=O)c1ccccc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DSFDJNCRHRERNO-QWGAEKNKSA-N COC(=O)CCC(=O)O[C@H](C)C[C@H]1CC[C@@H]([C@H](C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1 chembl_34 4.0 [] [] [] gram-positive +JMQXMAWLGSWGBC-UHFFFAOYSA-N CC(CC1CCC(C(C)Cn2cc(-c3ccccn3)nn2)O1)OC(=O)c1ccccc1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LVNGLNAVHQVSHQ-UHFFFAOYSA-N Br.COC(=O)CCC(=O)OC(C)CC1CCC(C(C)Cn2cc(-c3cccc(NC(C)=O)c3)nn2)O1 chembl_34 3.0 [] [] [] gram-positive +RXJCJWPPKSQMAS-VYIFAYBCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +REKKBWUXDONVMK-IYSUMYMESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KOJXQWAKPSUUTB-FVUQEMGOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3(C)CC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JPAUHMANUJAQEP-IYSUMYMESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AJMWCMVQIFWMQE-SDDGNQSESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3COC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZOJJWDFCKAJZQA-IONOHMGCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PXQXUQWYHUXXSF-RESWJFMMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XKDBKVQGKLXZNJ-HIUAREPCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NXTWWWPYWOEFJB-SDDGNQSESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC3CCC3)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZQWRFFMVBRYQTK-VZMWOUFFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RLIXOQAKBDGAOW-UHFFFAOYSA-N O=C(O)c1cccc(N2Cc3ccccc3C2=O)c1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +ABKBCHBYNDGPLH-UHFFFAOYSA-N O=C(O)c1ccccc1N1Cc2ccccc2C1=O chembl_34 6.0 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YIUFFQLXXYMULO-UHFFFAOYSA-N O=C(O)c1ccc(N2Cc3ccccc3C2=O)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +ZZRSUENCNQZXNG-UHFFFAOYSA-N CC1=C2C(=O)N(c3cc(C)on3)c3ccccc3C2N(c2ccccc2)C(=S)N1c1cc(C)on1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QKCSILJEBRSBOC-UHFFFAOYSA-N CC1=C2C(=O)N(c3cc(C)on3)c3ccccc3C2N(c2ccc(C)cc2)C(=S)N1c1cc(C)on1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GFTBEABVTKMABM-UHFFFAOYSA-N COc1ccc(N2C(=S)N(c3cc(C)on3)C(C)=C3C(=O)N(c4cc(C)on4)c4ccccc4C32)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WPLQQVGUBPSSSH-UHFFFAOYSA-N CC1=C2C(=O)N(c3cc(C)on3)c3ccccc3C2N(c2ccc(Br)cc2)C(=S)N1c1cc(C)on1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UHHYWSYSNPYMBH-UHFFFAOYSA-N CC1=C2C(=O)N(c3cc(C)on3)c3ccccc3C2N(Cc2ccccc2)C(=S)N1c1cc(C)on1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PRDRWCGZMMYAHZ-UHFFFAOYSA-N CC1=C2C(=O)N(c3cc(C)on3)c3ccccc3C2N(c2ccc(Cl)cc2)C(=S)N1c1cc(C)on1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OFXOBDBMACQXIZ-UHFFFAOYSA-N COc1cccc(N2C(=S)N(c3cc(C)on3)C(C)=C3C(=O)N(c4cc(C)on4)c4ccccc4C32)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CSVKZHJDVORULL-UHFFFAOYSA-N CC1=C2C(=O)N(c3cc(C)on3)c3ccccc3C2N(c2ccccc2Cl)C(=S)N1c1cc(C)on1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LDDAUPMLZAFIRQ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RJXVGDCEPNGFRJ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 chembl_34 8.0 acid-fast +VJGQORSIBCILIO-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZRJSICPJGRBDAQ-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZFTSRGCCDAVOFN-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(SC)NC1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IABOVDKJCPGFCC-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +PPGCIVJHFSLEQF-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=N)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IJFHFJADSAGAJR-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +XEVAOCSBTUKBQY-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KSIZLOPUXFSFNR-XZNJZDOZSA-N COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 chembl_34 6.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XNEHMJCUBKZYMV-CRJLVRDWSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 4.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MXJRDMDTCKCBSY-CRJLVRDWSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)NN)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 5.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LVWJGWXIRVSAJO-DDWFCOCFSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)NCc2ccccc2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 5.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JKQTYEUHXDIRHU-ONARDYKPSA-N C#CCNC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 chembl_34 5.0 [] [] [] gram-positive +SQSSSUBUGKSAEZ-HGSOUTOFSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCOCC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WLDVIEKKHQBXMF-ONARDYKPSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCSC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 5.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AXYCKNLVESBXOH-HGSOUTOFSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCSCC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 5.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FWOVGEZADKWMMT-LTNMRUPHSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XPSQDYFORKIIIJ-HGSOUTOFSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCNCC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RZZVUNTWOIAJFI-LTNMRUPHSA-N C#CCN1CCN(C(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C2\NCC(=O)N3CC[C@@H](C)[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2C(C)(C)C)C(C)(C)C)[C@@H](C)c2ccccc2)c2nccs2)CC1 chembl_34 5.0 [] [] [] gram-positive +GTAQFDQUGGRKPQ-OZLSJHHVSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N2CCN(Cc3ccccc3)CC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LVXBHPNGUGMYFH-DHBAKQHCSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CNC(=O)N2CCSC2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 5.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RQHKNPKHOIODLA-UNLHJHTLSA-N CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)CN/C(=N\[C@H](C(=O)N[C@H](C(=O)N[C@H](CNC(=O)NCc2ccccc2)c2nccs2)[C@@H](C)c2ccccc2)C(C)(C)C)[C@H](C(C)(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BQJAPTGLNXFOLZ-ONARDYKPSA-N CCCSC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 chembl_34 6.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RFFPVSBWNQHJMK-ONARDYKPSA-N CC(C)SC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 chembl_34 6.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XVCLSGANXCZTAJ-JERWRPNYSA-N CCCC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 chembl_34 6.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YEQQFDOGMFQBFV-BQEUYUQVSA-N CCC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 chembl_34 6.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SAKXGKOPDXHRGL-WGKNVUDYSA-N CCSC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](/N=C1\NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1 chembl_34 6.0 ['RiPPs-Bottromycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KMTJNYZLVIVMBN-KMUJSPBQSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SPADOPBPLWTITB-QDESZLISSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JJRRZJRODHMEKY-IVDRIZOCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(OC)cc(OC)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZLQDQCIHFTXSJX-IVDRIZOCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(OC)cc(O)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NWEYPNRGNUAZDS-XWBDHCKESA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 3.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZKTGXIRIEXUOON-BPNQGJGCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NUGCUVZKRIIKBF-NBFJSBQLSA-N CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KSYBHTXWDRIJQP-POCDGGQZSA-N C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WRWILKKKONWKSO-HRZXHVDUSA-N C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJCCXLFTJHBWMX-XWLCKYESSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PBJKCQODEKVGGM-SDRGSZRMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NXYFDQFZLLFWNT-LXGPRWRYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZPUNOYRWQTZYQW-BGLOKSEKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UGLVDUHMJASJJW-KGKKOGCVSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GKZRQNZLUKYLBM-GXNNOMKFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JWGUBEZFBXNMNS-CFZVXMAISA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PGLWDSZVLBVRPM-KTMYJQLUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DERSPMJIFQORPW-AJRUWPCYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LJXDCOLQEHDFQL-VLOLPVCOSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MDQLQINWGYNEEF-BQSFOFNMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DFCQCIJWILBOSH-PIAHQYQTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XQBRPLBELUQPAB-FJCYPDEOSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GLKRKEIISNYWKD-LAJOQOTGSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IWQMVOOIWFCEMD-BQSFOFNMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JLEYRHYNGYXEBI-PIAHQYQTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TZTJWQJMEYDQHW-FJCYPDEOSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JEOBVMFBTGKEJO-LAJOQOTGSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GSVXHGLUDJWERW-HHQKSRHVSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NSGSKLZCRDUEGA-NBMQWANESA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XLMLHHHRLHKHIF-VVWKERIFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LSKLDRCUDLHMPN-HHQKSRHVSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KZCOTLFRTYFVRI-NBMQWANESA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XYFISXMOGITMJU-VVWKERIFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BJRDZYKEBPCBSA-MOAXZXBDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ODJUEGHFYWNKOX-JSWQOTBMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KVVVENNMHVJSOW-FMZUYBRZSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NYWZSOVHHPSCCN-MOAXZXBDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UQMXYSUINYIAQG-JSWQOTBMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FDQPJKWEXGLJEM-FMZUYBRZSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AJIWPOFVBMAVEF-IIDGBMLFSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SETANXAFOIMCEB-IIDGBMLFSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VQZCIBCKDQUODZ-TXYJCSJXSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QVAIYEBXABADJK-TXYJCSJXSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CECJUHKZSOSOJJ-SNVBAGLBSA-N COc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.0 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZVGNESXIJDCBKN-UUEYKCAUSA-N CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C chembl_34, spark 6.0 4.75 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +NFDZYFNCGOKALW-VIMPESMZSA-N CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2CCCC([C@H](C)N)O2)[C@H](O)[C@@H]1N(C)C(=O)CN chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OLVCFLKTBJRLHI-AXAPSJFSSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1 chembl_34, spark 6.0 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JETQIUPBHQNHNZ-OAYJICASSA-N CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O chembl_34, spark 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +UIMOJFJSJSIGLV-JNHMLNOCSA-N NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +AKPLWEPEYDVJHZ-QVRRRCDUSA-N CCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@H](O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@@H](NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GBLYBAYNQGZGCK-KBARZSOFSA-N COc1c(N2CC3(CC3)[C@](C)(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 7.0 7.5 7.0 [] [] ['Alkaloids'] gram-negative +VDKGIMKVQUXITF-MYWASIGGSA-N C1=C\CCCCN2CC[C@@H]3[C@@H](CCCC/C=C\CCCCN4C[C@H](CCCC/1)C[C@H]3C4)C2 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +XMCUHMYCZDZTCJ-UHFFFAOYSA-N COC(=O)c1c(N)oc2c(C)c(C)c(O)cc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NIZZNJQIZQTNQR-UHFFFAOYSA-N COC(=O)c1c(N)oc2c(C)c(C)c(O)c(Sc3ccccc3)c12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SGQLBAQDXUEXPK-ARFHVFGLSA-N C=CCCCCCCCC[C@@H]1C[C@H](C[C@@H](O)CO)C(=O)O1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +VXZFZXZSRWYUBE-ARFHVFGLSA-N C#CCCCCCCCC[C@@H]1C[C@H](C[C@@H](O)CO)C(=O)O1 chembl_34 4.0 [] [] [] fungi +TYRWTRKEFLJTPG-UHFFFAOYSA-N O=c1cc(Cc2c3ccccc3nc3ccccc23)c2ccccc2o1 chembl_34 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MSNWDAWRRSWRHO-UHFFFAOYSA-N O=c1cc(Cc2c3ccccc3nc3ccccc23)c2ccc([N+](=O)[O-])cc2o1 chembl_34 3.5 4.0 3.0 gram-negative +ZXYYWYGVDHFVRT-UHFFFAOYSA-N Cc1ccc2c(Cc3c4ccccc4nc4ccccc34)cc(=O)oc2c1 chembl_34 3.5 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +GUYMSWVTTGMXPT-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(Cc3c4ccccc4nc4ccccc34)c2c1 chembl_34 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HLNORORASJARMS-UHFFFAOYSA-N O=c1cc(Cc2c3ccccc3nc3ccccc23)c2ccc(Cl)cc2o1 chembl_34 4.0 3.5 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GFPNKXNBLCXNBK-UHFFFAOYSA-N O=c1cc(Cc2c3ccccc3nc3ccccc23)c2ccc(O)cc2o1 chembl_34 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +NVLQRQDZVLQPQU-UHFFFAOYSA-N O=c1cc(Cc2c3ccccc3nc3ccccc23)c2cc(Cl)ccc2o1 chembl_34 4.0 4.5 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +YJDVRJDMYWBOIM-UHFFFAOYSA-N O=c1cc(Cc2c3ccccc3nc3ccccc23)c2cc(O)ccc2o1 chembl_34 3.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +HYUHHJZPKDHFRH-VURMDHGXSA-N COC(=O)/C=C1\Nc2ccccc2OC1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CVMXCDAUCYEATO-VURMDHGXSA-N COC(=O)/C=C1\Nc2c(C)cccc2OC1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CHIMHBQWFMVDSE-YVMONPNESA-N COC(=O)/C=C1\Nc2cc(F)ccc2OC1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZTENAAHURFCLOO-YVMONPNESA-N COC(=O)/C=C1\Nc2cc(Cl)ccc2OC1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LKRBQTLFKWQKMU-YVMONPNESA-N COC(=O)/C=C1\Nc2cc([N+](=O)[O-])ccc2OC1=O chembl_34 4.0 acid-fast +JBPDUKBODBPEBG-TWGQIWQCSA-N COC(=O)/C=C1\Nc2ccc(C)cc2OC1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BHWFDGHKXIHIET-YVMONPNESA-N COC(=O)/C=C1\Nc2ccc(F)cc2OC1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CJBPPRMVYLDKJM-YVMONPNESA-N COC(=O)/C=C1\Nc2ccc(Cl)cc2OC1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SXAGJLVODPLYNN-LCYFTJDESA-N O=C1Oc2ccccc2N/C1=C\C(=O)c1ccccc1Cl chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OXJSUXDINNMZEH-ZROIWOOFSA-N Cc1ccc2c(c1)N/C(=C\C(=O)c1ccccc1Cl)C(=O)O2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HLFKUZAVIKCFOP-JYRVWZFOSA-N O=C1Oc2ccc(F)cc2N/C1=C\C(=O)c1ccccc1Cl chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VSFKCFDYRSSHPJ-JYRVWZFOSA-N O=C1Oc2ccc(Cl)cc2N/C1=C\C(=O)c1ccccc1Cl chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BAZKGNBPGNCICT-JYRVWZFOSA-N O=C1Oc2cc(F)ccc2N/C1=C\C(=O)c1ccccc1Cl chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PEOOXONEKBQCAK-JYRVWZFOSA-N O=C1Oc2cc(Cl)ccc2N/C1=C\C(=O)c1ccccc1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RVHWQMPLKAXOCX-UHFFFAOYSA-N COC(=O)c1c(N)oc2c(C)c(C)c(O)c(Sc3ccc(C)cc3)c12 chembl_34 5.0 [] [] [] fungi +PJHSXSVQKVMCCG-UHFFFAOYSA-N COC(=O)c1c(N)oc2c(C)c(C)c(O)c(Sc3ccc(C)c(C)c3)c12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SKOLOSGLRPYRKX-UHFFFAOYSA-N COC(=O)c1c(N)oc2c(C)c(C)c(O)c(Sc3cccc(F)c3)c12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OUSPWXNXBALWFK-UHFFFAOYSA-N COC(=O)c1c(N)oc2c(C)c(C)c(O)c(Sc3cccc(C)c3)c12 chembl_34 6.0 [] [] [] fungi +VGYWEBUBFHEBNM-UHFFFAOYSA-N COC(=O)c1c(N)oc2cc(C)c(O)cc12 chembl_34 5.0 [] [] [] fungi +SOZMQLJGNJCUOU-UHFFFAOYSA-N COC(=O)c1c(N)oc2ccc(O)cc12 chembl_34 5.0 [] [] [] fungi +ZQFQPNVCOKFJMU-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2ccc(O)cc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MVRPVPUWGVOBNI-UHFFFAOYSA-N COC(=O)c1c(N)oc2cc(Cl)c(O)cc12 chembl_34 5.0 [] [] [] fungi +BBDGWACBNFHHCM-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2cc(Cl)c(O)cc12 chembl_34 5.0 [] [] [] fungi +ARMBWUFDRCSKKX-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c(C)cc(O)c(C)c12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GURZGIMVPZFQQZ-UHFFFAOYSA-N Cc1cc2oc(N)c(C#N)c2cc1O chembl_34 5.0 fungi +RUCWPJYGAYGYJA-UHFFFAOYSA-N N#Cc1c(N)oc2ccc(O)cc12 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +MYKLQMNSFPAPLZ-UHFFFAOYSA-N CC1=CC(=O)C(C)=CC1=O chembl_34 5.0 [] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +BXJGUBZTZWCMEX-UHFFFAOYSA-N Cc1c(O)ccc(O)c1C chembl_34 5.0 [] [] [] fungi +OEJQEJBKJINOFJ-UHFFFAOYSA-N Oc1ccc(Oc2ccc(O)c(O)c2)cc1O chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PIMIKPXOETZORZ-UHFFFAOYSA-N Oc1ccc(Oc2cc(O)c(O)cc2Br)cc1O chembl_34 4.0 4.0 [] [] [] gram-positive +DKSXYZJLEQAKEC-UHFFFAOYSA-N Oc1cc(Br)c(Oc2cc(O)c(O)cc2Br)cc1O chembl_34 4.0 4.0 ['Oligomeric phloroglucinols (phlorotannins)'] ['Phloroglucinols'] ['Polyketides'] gram-positive +USVLQGJGFKJBRW-UHFFFAOYSA-N Oc1cc(Oc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O chembl_34 4.0 4.5 5.0 ['Oligomeric phloroglucinols (phlorotannins)'] ['Phloroglucinols'] ['Polyketides'] fungi +WXZOYPSWICPUSA-UHFFFAOYSA-N O=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1Br chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FYULQBSQDOYPJQ-UHFFFAOYSA-N Oc1ccc(CCc2ccc(O)c(O)c2)cc1O chembl_34 4.0 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +YGXJWTJUEMFNHI-UHFFFAOYSA-N Oc1cc(Br)c(CCc2cc(O)c(O)cc2Br)cc1O chembl_34 4.0 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +NFQMJMJFBMIAAK-UHFFFAOYSA-N Oc1cc(Br)c(CCc2cc(O)c(O)c(Br)c2Br)cc1O chembl_34 4.0 4.0 4.0 [] [] [] fungi +QWGGKBRLOGNRAY-UHFFFAOYSA-N O=C(c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1 chembl_34 4.0 [] [] [] gram-positive +YMTBLRKJBAIJGY-LGDOHFIQSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +CJIYQMVDFCEIII-IODBAXCMSA-N CO[C@@H]1[C@@H](O)[C@@H](NC(=O)/C(C)=C/c2cc(F)c(OCCCF)cc2F)[C@@H](O)[C@@H]2OCO[C@H]12 chembl_34 4.0 [] [] [] gram-positive +JNDXGXIXQLYZGO-WZMSEABWSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2C[C@H]1O chembl_34 5.0 [] [] [] gram-positive +JJCJMSDEYIVKCR-RRGHUFCTSA-N CO[C@@H]1[C@H](NC(=O)/C(C)=C/c2cc(F)c(OCCCF)cc2F)[C@H](O)[C@@H](O)[C@H]2OCO[C@H]21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WABYZFZWLBUUBF-YRQGRZAQSA-N CCO[C@@H]1[C@H](NC(=O)/C(C)=C/c2cc(F)c(OCCCF)cc2F)[C@H](O)[C@@H](O)[C@H]2OCO[C@H]21 chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +SUEGMDCIEOLDHY-UYRYBEISSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@H]1C[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O chembl_34 5.0 [] [] [] gram-positive +SWFQQFGINUOFGA-CLOQJHHSSA-N CCO[C@@H]1[C@@H](O)[C@H]2OCO[C@H]2[C@H](O)[C@@H]1NC(=O)/C(C)=C/c1cc(F)c(OCCCF)cc1F chembl_34 5.5 [] [] [] gram-positive +GXFKTKOSAMONCC-OHWRDLQGSA-N CCCO[C@@H]1[C@H](NC(=O)/C(C)=C/c2cc(F)c(OCCCF)cc2F)[C@H](O)[C@@H](O)[C@H]2OCO[C@H]21 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +PEMWSIJNAGZZRM-ZHGLIUNXSA-N CCCO[C@@H]1[C@@H](O)[C@H]2OCO[C@H]2[C@H](O)[C@@H]1NC(=O)/C(C)=C/c1cc(F)c(OCCCF)cc1F chembl_34 4.0 [] [] [] gram-positive +QQATWEOKPDPJCK-OHWRDLQGSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCCCF chembl_34 6.5 [] [] ['Terpenoids'] gram-positive +YPPBANQFXUNIQN-ZHGLIUNXSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1OCCCF chembl_34 5.0 [] [] [] gram-positive +GVGSYXWKPQLYHS-DEJPKRPRSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCC1CC1 chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +QDSNHOFJAGVIPI-WZSZAMPCSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1OCC1CC1 chembl_34 4.0 [] [] [] gram-positive +AUCOKKLEWSYBET-VWXWZYNGSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CWNMXEQVCGYIKD-QKHRJVETSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1OCc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OUMDVVCDCNCRTP-ZJDCSVFESA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCC1CCOC1 chembl_34 6.0 [] [] [] gram-positive +HCZNKVGLDRYFQY-XKMGGYKDSA-N COCCCO[C@@H]1[C@H](NC(=O)/C(C)=C/c2cc(F)c(OCCCF)cc2F)[C@H](O)[C@@H](O)[C@H]2OCO[C@H]21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LBDFJKICDUDUKJ-YRQGRZAQSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCC#N chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +KWMXJVXBYMNMFG-YMJNWVGNSA-N C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1OCc1ccccc1C#N chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HKUDRKQTMSXYLI-KIZVGLABSA-N CCOC(=O)NCCO[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CPIRAZORWWCUAS-XXOXTCKCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RMFHRRZPSVILFQ-RPHNLRFGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GYGBXZDZUKQHJD-NNGMSXMZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JJJNJHAYAIWWIB-ACIZIVCMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCN)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YSVSPZDEDARHAM-YPVQGADQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(=O)c2ccc3[nH]cnc3c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZJLLEZXWTUQPQK-UPPVVJRBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCCNC(=O)OC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KVROHFCBPVKPQY-ZXGMARIASA-N CCCNC(=S)NCCO[C@@H]1[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XUMMBAQJSYIPKE-UQDHEANCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2csc(C)n2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VMUDKKADFZBJJZ-AVEHHPFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2nccs2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MBHSGJGKSYZBPV-HGZPNADKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2cc(C)on2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QDDYJPTWTMCXMJ-VRZGZHQDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2ccncc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LMEBORGBAACFBX-NNGMSXMZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2nc[nH]n2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WYINVEQUECXPKR-GEPFGPCZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCc2c[nH]cn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HYOCQJJCMLLTMV-UHFFFAOYSA-N COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 chembl_34 5.0 fungi +RMXQKRNQRBAYEZ-UHFFFAOYSA-N COc1ccc2c(Cc3ccc(C(C)C)cc3)c3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +RQIZRGZNLPZPPB-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OC(C)=O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +WOMUICRHEGVQGU-UHFFFAOYSA-M CCCC(=O)Oc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +SIKLDXQVTVGEHS-UHFFFAOYSA-M CCCOc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 6.0 fungi +YDEQGPBVDZZGMV-UHFFFAOYSA-M CCCCOc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 6.0 fungi +VJTIZTRDDWULDJ-UHFFFAOYSA-M C=CCOc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 6.0 fungi +AJQITRMFAHYOEU-IPZCTEOASA-M C/C=C/COc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 6.0 fungi +RPLMOXYGRRSACP-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OC(C)(C)C)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +KRDBTWXBNXCOQD-UHFFFAOYSA-M CCC(C)(C)Oc1c(OC)ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +DYFRIJKYOSRJMV-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCCCO)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 6.0 fungi +IQWCMUZSOPYMJW-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +XLKCYELBGPBROE-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(C(C)C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 6.0 fungi +VXGHCKQIRGPWAB-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(C(C)(C)C)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 6.0 fungi +BNRCHADBIPLLIU-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(C(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +LZJRWOVNZCQDDI-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(OC(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +ZGVIXFCJNMVBMX-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1cc(F)c(F)c(F)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 fungi +UNGGDZYXPMLCOL-FERBBOLQSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C(C)(C)C)nc2c1C#N.Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +OZKREXUZECXDPS-LMOVPXPDSA-N CN[C@H]1CCN(c2c(-c3ccccc3)c(C)c(C#N)c3nc(C(C)(C)C)oc23)C1.Cl chembl_34 7.0 fungi +YCHZVGVXIWJSCN-SFHVURJKSA-N CN(C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3nc(C(C)(C)C)oc23)C1 chembl_34 5.5 fungi +ZTFNUKVAABIHGU-SFHVURJKSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2[nH]c(C(C)(C)C)nc2c1C#N chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YAEDMLPBRZKGDX-IBGZPJMESA-N CN(C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3oc(C(C)(C)C)cc23)C1 chembl_34 5.5 fungi +DXDSRCRXLRXWOV-SFHVURJKSA-N CN(C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3oc(C(C)(C)C)nc23)C1 chembl_34 5.0 fungi +LFWBSEVPLQNFSD-IBGZPJMESA-N Cc1c(C#N)c2c(c(N3CC[C@H](N(C)C)C3)c1-c1ccccc1)OCC(C(C)(C)C)=N2 chembl_34 5.0 fungi +RRBWECFUUVXSMX-KRWDZBQOSA-N Cc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)c2o1 chembl_34 6.0 fungi +GEOPHPGQKYOKHM-SFHVURJKSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CC3)nc2c1C#N chembl_34 7.0 [] [] ['Alkaloids'] fungi +PRYAJFUZHCOMHL-IBGZPJMESA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CCC3)nc2c1C#N chembl_34 6.5 [] [] ['Alkaloids'] fungi +KMGNPVRCRXRNPP-FQEVSTJZSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CCCC3)nc2c1C#N chembl_34 7.0 [] [] ['Alkaloids'] fungi +HGOZCRATXMHVRB-FQEVSTJZSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3=CCCC3)nc2c1C#N chembl_34 5.0 [] [] ['Alkaloids'] fungi +CURWCTPLMIZAOP-HNNXBMFYSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(N)nc2c1C#N chembl_34 6.0 [] [] ['Alkaloids'] fungi +RLFJTBWGRDNMJU-INIZCTEOSA-N CN(C)[C@H]1CCN(c2c(-c3ccccc3)c3c(c4nc(C5CC5)oc24)C(=O)OC3)C1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UXSRPVGADCBLKP-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(S1)C1CCCC2C(c2ccccc2)N(C(C)=O)C1c1ccccc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WBEMGSYSNOKCAG-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(S1)C1CCCC2C(c2ccccc2Cl)NC1c1ccccc1Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XHHHRPPGOTYWLB-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(S1)C1CCCC2C(c2cccc(F)c2)NC1c1cccc(F)c1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +PNQHTUHPILQJGN-UHFFFAOYSA-N COc1cccc(C2NC(c3cccc(OC)c3)C3CCCC2C32SC(NC(C)=O)=NN2C(C)=O)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VDJZQLKVYSERED-UHFFFAOYSA-N COc1ccc(C2C3CCCC(C(c4ccc(OC)cc4)N2C(C)=O)C32SC(NC(C)=O)=NN2C(C)=O)cc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +TYBFBFQPIRWJPP-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(S1)C1CCCC2C(c2ccc(C)cc2)NC1c1ccc(C)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +RCPYBSFLRJWWFX-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(S1)C1CCCC2C(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IJZZBUGQGOAEAR-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(S1)C1CCCC2C(c2ccc(F)cc2)NC1c1ccc(F)cc1 chembl_34 4.5 5.0 5.0 ['Piperidine alkaloids', 'Tropane alkaloids'] ['Lysine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] fungi +MPVXBFXYNFUCDT-UHFFFAOYSA-N CCC(=O)NC1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2ccccc2)N(C(=O)CC)C1c1ccccc1 chembl_34 4.5 4.0 5.0 [] [] [] fungi +SMFZDTQHEJZFND-UHFFFAOYSA-N CCC(=O)NC1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2ccccc2Cl)NC1c1ccccc1Cl chembl_34 4.5 5.0 4.0 [] [] [] gram-negative +COGCAQSJZCZVFV-UHFFFAOYSA-N CCC(=O)NC1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2cccc(F)c2)NC1c1cccc(F)c1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +VJKOJWLDKSUNRH-UHFFFAOYSA-N CCC(=O)NC1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2cccc(OC)c2)N(C(=O)CC)C1c1cccc(OC)c1 chembl_34 4.0 4.0 4.5 [] [] [] fungi +ZGBISBZDIUEZQS-UHFFFAOYSA-N CCC(=O)NC1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2ccc(OC)cc2)N(C(=O)CC)C1c1ccc(OC)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KDVKLKDRAGTUFK-UHFFFAOYSA-N CCC(=O)NC1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2ccc(C)cc2)NC1c1ccc(C)cc1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +VYOZWJDGHOELHW-UHFFFAOYSA-N CCC(=O)NC1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1 chembl_34 4.5 5.0 5.0 [] [] [] fungi +JSJQJXVJAFTAPF-UHFFFAOYSA-N CCC(=O)NC1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2ccc(F)cc2)NC1c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +KEAPRFNJUPKANJ-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C2(S1)C1CCCC2C(c2ccccc2Cl)NC1c1ccccc1Cl)c1ccccc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +QVQVLIMRYOSNLQ-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C2(S1)C1CCCC2C(c2ccc(Cl)cc2)N(C(C)=O)C1c1ccc(Cl)cc1)c1ccccc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IBSRJLHMJKFKAE-UHFFFAOYSA-N CCC(=O)N(C1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2ccccc2Cl)NC1c1ccccc1Cl)c1ccccc1 chembl_34 4.5 5.0 4.0 [] [] [] gram-negative +KOFWQRMATXQKDU-UHFFFAOYSA-N CCC(=O)N(C1=NN(C(=O)CC)C2(S1)C1CCCC2C(c2ccc(Cl)cc2)N(C(C)=O)C1c1ccc(Cl)cc1)c1ccccc1 chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +VNSOOJLBTFZZMB-UHFFFAOYSA-N Cc1c(N2C(=O)C(Cl)=C(NCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ANSDFKLUEUIFCW-UHFFFAOYSA-N Cc1c(N2C(=O)C(Cl)=C(Cl)C2=O)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QDUIJCOKQCCXQY-WHJQOFBOSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1 chembl_34, spark 6.0 5.75 gram-positive +ZOBYCNABTAKCBM-UHFFFAOYSA-N COc1cc(-c2nnc(-c3ccccc3COc3ccc(Cl)cc3)o2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] [] fungi +BNYWSAYALSCTGS-UHFFFAOYSA-N COc1cc(-c2nnc(-c3ccccc3COc3ccc(C)cc3)o2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] [] fungi +SWUHOHQXIOJTKN-UHFFFAOYSA-N COc1cc(-c2nnc(-c3ccccc3COc3cccc(C)c3)o2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] [] fungi +KEAJPYMVAICCDZ-UHFFFAOYSA-N COc1cc(-c2nnc(-c3ccccc3COc3ccccc3C)o2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FMQSCURQQRLCLN-UHFFFAOYSA-N Cc1cc(C)cc(-c2nnc(-c3ccccc3COc3ccc(Cl)cc3)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +GEDNHPBRTSUDER-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(-c3cc(C)cc(C)c3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +MWXSYLUTQQRUAC-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(-c3cc(C)cc(C)c3)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +PYORCFTYDOFXEL-UHFFFAOYSA-N Cc1cc(C)cc(-c2nnc(-c3ccccc3COc3ccccc3C)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +FLSIVCXMEKZSTB-UHFFFAOYSA-N Clc1ccc(OCc2ccccc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BQQGQHHZXXLACX-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +HLBDVBFYPPBITR-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(-c3ccccc3)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +UXLZQGUNACXHLN-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nnc(-c2ccccc2)o1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DMJHYQKJNZHRPH-UHFFFAOYSA-N Cc1cccc(CSc2nnc(-c3ccccc3COc3ccc(Cl)cc3)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +GTBINMDCXOWMAA-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(SCc3cccc(C)c3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +IMGSKXCILUJSEH-UHFFFAOYSA-N Cc1cccc(CSc2nnc(-c3ccccc3COc3cccc(C)c3)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +IFJHKXNKIIFMMS-UHFFFAOYSA-N Cc1cccc(CSc2nnc(-c3ccccc3COc3ccccc3C)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +VYFYHEJYCNIPKQ-UHFFFAOYSA-N Clc1ccc(CSc2nnc(-c3ccccc3COc3ccc(Cl)cc3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AFSQINBFWCUDGM-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +IKNBSQZFHXCPCO-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +IICGEQZLDAEXNS-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nnc(SCc2ccc(Cl)cc2)o1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UWUCRQKOVADSDU-UHFFFAOYSA-N Clc1ccc(OCc2ccccc2-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UGWSPZVHABKZFA-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +NRFQUDZDKNUYCC-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +AGTDQPCIPFOPBO-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)o1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +DKCNMWWCBDTDRL-UHFFFAOYSA-N Clc1ccc(OCc2ccccc2-c2nnc(SCc3ccccc3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XRVWFAHOSMZVBO-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(SCc3ccccc3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +ZIRAUDNRMBVLQQ-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(SCc3ccccc3)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +UXVRNAYXVIDZBN-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nnc(SCc2ccccc2)o1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +XKTOKBUERZYATG-UHFFFAOYSA-N CCSc1nnc(-c2ccccc2COc2ccc(Cl)cc2)o1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +CSMYMOLROJQMPQ-UHFFFAOYSA-N CCSc1nnc(-c2ccccc2COc2ccc(C)cc2)o1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +WMFLKOYRZKDOPM-UHFFFAOYSA-N CCSc1nnc(-c2ccccc2COc2cccc(C)c2)o1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +VIKGWZSCBVIOIR-UHFFFAOYSA-N CCSc1nnc(-c2ccccc2COc2ccccc2C)o1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +PXSUSPVPCXWZCX-UHFFFAOYSA-N Cc1ccc(Cl)c(NCn2nc(-c3ccccc3COc3ccc(Cl)cc3)oc2=S)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +AKBZQKXBGCEOJF-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nn(CNc3cc(C)ccc3Cl)c(=S)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +SMKWAUYNYKXXBG-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nn(CNc3cc(C)ccc3Cl)c(=S)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +UGVBBJWRHNHQHZ-UHFFFAOYSA-N Cc1ccc(Cl)c(NCn2nc(-c3ccccc3COc3ccccc3C)oc2=S)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +WRXAZBQAYLUPGV-UHFFFAOYSA-N O=C(c1cc(Cl)ccc1NCn1nc(-c2ccccc2COc2ccc(Cl)cc2)oc1=S)C(F)(F)F chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BVZSWUURJKZOHR-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nn(CNc3ccc(Cl)cc3C(=O)C(F)(F)F)c(=S)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +QLXFDCLZZJNEHC-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nn(CNc3ccc(Cl)cc3C(=O)C(F)(F)F)c(=S)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +SPJWYEXJEUUVMZ-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nn(CNc2ccc(Cl)cc2C(=O)C(F)(F)F)c(=S)o1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +ABURLXCXNYAQSF-UHFFFAOYSA-N FC(F)(F)c1cccc(NCn2nc(-c3ccccc3COc3ccc(Cl)cc3)oc2=S)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +FZAHZZRQYGEDQU-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nn(CNc3cccc(C(F)(F)F)c3)c(=S)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +LTLQHCZZCANJEN-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nn(CNc3cccc(C(F)(F)F)c3)c(=S)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +WDNYZVHOJGACNP-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nn(CNc2cccc(C(F)(F)F)c2)c(=S)o1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +OXUBNRWAYBKTLJ-UHFFFAOYSA-N S=c1oc(-c2ccccc2COc2ccc(Cl)cc2)nn1CN1CCOCC1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VZVUKOGACKRDML-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nn(CN3CCOCC3)c(=S)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WSOYJIITXHGOSX-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nn(CN3CCOCC3)c(=S)o2)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GNHQLJFBZWNNNQ-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nn(CN2CCOCC2)c(=S)o1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PIQONYYLTUYNLU-UHFFFAOYSA-N Clc1ccc(OCc2ccccc2-c2nnc(-c3cccc(Br)c3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +APBYOICGNLUCRJ-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(-c3cccc(Br)c3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +QRJLQRJKZBFCDU-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(-c3cccc(Br)c3)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +OQBDSVLNJLGEHK-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nnc(-c2cccc(Br)c2)o1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SQVSPOIXFPVTSZ-UHFFFAOYSA-N Clc1ccc(OCc2ccccc2-c2nnc(-c3cccc4ncccc34)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AYFNDRYMKHMYMV-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(-c3cccc4ncccc34)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HWYJPASSUQMNFM-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(-c3cccc4ncccc34)o2)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BOJZDWOZZBQLOK-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nnc(-c2cccc3ncccc23)o1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UMMSCWWUQAKGOQ-UHFFFAOYSA-N Clc1ccc(OCc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CXMXHNZLECYLHK-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +WQHLYPRPNBXNRW-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(-c3ccc(Cl)cc3)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +NMWJKSUAJIEBOV-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RLXMSOOVIALUQQ-UHFFFAOYSA-N Fc1ccccc1-c1nnc(-c2ccccc2COc2ccc(Cl)cc2)o1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CWGGTXKORNGWCY-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(-c3ccccc3F)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +USJRUYQKZLXDPT-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(-c3ccccc3F)o2)c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +OSIZKECJWFLJER-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nnc(-c2ccccc2F)o1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UNJFKXSSGBWRBZ-BJCIPQKHSA-N Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 chembl_34, spark 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +TVZIQTWDKQDSSD-VFKLZCMGSA-N CC(C)CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BCZLXERUBPEONO-XURKGQQZSA-N CC(C)CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FHTSVDIZAPUXQV-OOUPDJLFSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](C)OC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YNWIJDPXWAVUDX-OAHKSCTLSA-N CC(C)CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MGYRKYONEBDAQV-MUZZUTNSSA-N CC(C)CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CNUYWEYBOLILCT-LPABLQKLSA-N CC(C)CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UKESMJFPIDLTDR-CBWGNMJFSA-N CC(C)CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SIHFMFJXLPHLHE-LBWZXTCPSA-N CC(C)CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HPVMNZLJOBFEQY-FBMLFUGUSA-N CC(C)CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IXYMYSZPMWIOEU-XYOOWFNGSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@H](OC)C(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@H](O)C(N)=O chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FHVNZVVZQZCWNH-OULHVIAVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@H](OC)C(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@H](O)C(N)=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BXDMYCCYPDAQGW-KOXZZYNASA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]([C@H](OC)C(=O)O)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@H](O)C(N)=O chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VJUWQNDEJUOGSZ-GNWDMYSHSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IGSNIPLQXTYFEU-ZRZQHJGTSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CURABDCELLBMAN-XUMYQJGHSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MGEZNEWKCINMGF-QFDROPRDSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XRYPPXSZQAVWOR-YSBIHVBRSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](C)OC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UFGLBIDEQOFIBF-LEPDZAINSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NBKGGCPDSKPSDJ-KSEXRMETSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZDDYPHGZYYMAFS-RBQPXHNUSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HIOXCHPRTHUDCR-GWDVAKNYSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BOMLWXATTJBWCR-JXSFPSRFSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZVUDCIQOIULXRJ-IMYYCZKFSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OGMXVUSHLBJZFT-ZLAKKUCXSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)O)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RNRQYDJGCOFNCC-AKGYBTMVSA-N COC(=O)C[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O chembl_34 5.5 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DTPPUACLMGJBGT-OHCBUBKKSA-N CO[C@H](C(=O)O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PTFZEIBVXSCGEN-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN)cc3)c(F)c2)C(=O)O1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +PLDWJXYJCHZYEV-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC(N)=O)cc3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +PZRNNZUOTNIHDY-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNC(=N)N)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QQYCBIWSLPMRNZ-UHFFFAOYSA-N COc1ccc(C2=Nn3c(nnc3-c3nc(C(C)C)cs3)SC2)cc1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VVVROAQXPQVOEK-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2NC(c2ccc(F)cc2F)S3)n1 chembl_34 5.0 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +FCAVCJPMRXWKBB-ZVHZXABRSA-N CC(C)c1csc(-c2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccc(N(C)C)cc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FNZHPKDAASGNAX-DHRITJCHSA-N COc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)nn(CN3CCN(C)CC3)c2=S)cc(OC)c1OC chembl_34 5.0 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +ASJXCMWSXQNLTA-UHFFFAOYSA-N COc1ccc(C(=O)Nn2c(-c3nc(C(C)C)cs3)n[nH]c2=S)cc1 chembl_34 4.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CNWVCGGHXMVXEZ-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2NC(c2ccc(N(C)C)cc2)S3)n1 chembl_34 5.0 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IXFZUWVLOGLTLS-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RQLAOKJAOUFYTB-YDZHTSKRSA-N COc1ccc(/C=N/n2c(-c3nc(C(C)C)cs3)nn(CN3CCN(C)CC3)c2=S)cc1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HQMOTACNQULLSZ-UHFFFAOYSA-N Cc1ccc(C2=Nn3c(nnc3-c3nc(C(C)C)cs3)SC2)cc1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PJDAVMODXGXTKN-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2NC(c2ccc([N+](=O)[O-])cc2)S3)n1 chembl_34 4.0 4.0 5.0 4.0 fungi +OHCBGLKSMRCADW-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3sc(S)nn23)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Amino acids and Peptides'] fungi +HBIOVWXGPVAGKV-UHFFFAOYSA-N CC(C)c1csc(-c2n[nH]c(=S)n2NC(=O)c2ccccc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CGBZAQZWVBLNEP-FSJBWODESA-N CC(C)c1csc(-c2nn(CN3CCN(C)CC3)c(=S)n2/N=C/c2ccccc2Cl)n1 chembl_34 5.0 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +WHVSDZWZDIIPMA-YDZHTSKRSA-N CC(C)c1csc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(N(C)C)cc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FBFSIUAMMFKKJQ-UHFFFAOYSA-N Cc1ccc(C2Nn3c(nnc3-c3nc(C(C)C)cs3)S2)cc1 chembl_34 5.0 4.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +DYLRIVXOVTWUHJ-UHFFFAOYSA-N CC(C)c1csc(-c2nn(CN3CCOCC3)c(=S)o2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RCMWIBKXCFDPBF-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2N=C(c2ccc([N+](=O)[O-])cc2)CS3)n1 chembl_34 4.0 5.0 5.0 5.0 fungi +OHRXKJDQLJEMTN-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2N=C(c2ccc(O)cc2)CS3)n1 chembl_34 5.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +YJVFMNYQMRVPQU-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)n1 chembl_34 5.0 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SJUCLPQQVRGLIS-SSDVNMTOSA-N CC(C)c1csc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccccc2Cl)n1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +VACDZDFICPRLFG-WYMPLXKRSA-N COc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)nn(CN3CCOCC3)c2=S)cc(OC)c1OC chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +XXEYLJLVKQNJRK-UHFFFAOYSA-N COc1ccc(C2c3ccc4ccccc4c3OC3NC(=S)NC(=S)C32)cc1 chembl_34, spark 4.0 3.0 4.0 3.0 [] [] ['Alkaloids'] fungi +AXYTWSCYIWVQDK-UHFFFAOYSA-N COc1ccc(C2c3c(ccc4ccccc34)OC3NC(=S)NC(=S)C32)cc1 chembl_34, spark 4.0 4.0 3.0 3.0 [] [] [] gram-positive +RJHVLDPMTXYZLZ-UHFFFAOYSA-N COc1ccc(C2c3ccccc3OC3N=CNC(=O)C32)cc1 chembl_34, spark 4.0 3.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +FTYGHHOIUQWKAV-UHFFFAOYSA-N COc1ccc(C2c3ccc(O)cc3OC3N=CNC(=O)C32)cc1 chembl_34, spark 4.0 3.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +QJQREYVFCQOAIW-UHFFFAOYSA-N COc1ccc(C2c3c(ccc4ccccc34)OC3N=CNC(=O)C32)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +JOCZQSNNSSPRJD-UHFFFAOYSA-N COc1ccc(C2c3ccc(O)cc3OC3NC(=O)N=C(N)C32)cc1 chembl_34, spark 4.0 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MIDSAJAJOYYSFS-UHFFFAOYSA-N COc1ccc(C2c3ccc4ccccc4c3OC3NC(=O)N=C(N)C32)cc1 chembl_34, spark 4.0 3.25 3.0 3.0 [] [] ['Alkaloids'] gram-positive +HRVQDWSWMJOTOS-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)Oc3ccccc32)cc1 chembl_34, spark 4.0 3.0 3.0 3.0 gram-positive +UPDJOFFFOYXSJF-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)Oc3ccc4ccccc4c32)cc1 chembl_34, spark 4.0 3.75 3.0 3.0 gram-positive +UXKXKYXXXUUSRZ-UHFFFAOYSA-N COc1ccc(C2c3c(ccc4ccccc34)OC3NC(=S)N=C(N)C32)cc1 chembl_34, spark 3.5 3.0 3.0 3.0 [] [] [] gram-positive +AGOMZXFWATVFOH-UHFFFAOYSA-N COc1ccc(C2c3ccc4cccnc4c3OC3NC(=S)NC(=S)C32)cc1 chembl_34, spark 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DJGVYKDMNFHZCZ-UHFFFAOYSA-N COc1ccc(C2c3ccccc3OC3NC(=O)N=C(N)C32)cc1 chembl_34, spark 4.0 4.0 4.0 3.0 [] [] ['Alkaloids'] fungi +JOYKNBJATCNRQR-UHFFFAOYSA-N COc1ccc(C2c3ccc4cccnc4c3OC3NC(=O)N=C(N)C32)cc1 chembl_34, spark 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RAZRZXQECDYJLN-UHFFFAOYSA-N COc1ccc(C2c3ccc(O)cc3OC3NC(=S)N=C(N)C32)cc1 chembl_34, spark 4.0 4.0 4.0 4.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LIGQBVAGOUBEQV-UHFFFAOYSA-N COc1ccc(C2c3ccccc3OC3NC(=S)N=C(N)C32)cc1 chembl_34, spark 4.0 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +KYSIWMFCTDITTB-UHFFFAOYSA-N COc1ccc(C2c3ccc4ccccc4c3OC3NC(=S)N=C(N)C32)cc1 chembl_34, spark 3.0 3.25 3.0 3.0 [] [] ['Alkaloids'] gram-negative +WUJXZJYOTMYIOZ-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1 chembl_34, spark 3.0 3.0 3.0 3.0 fungi +CVWPPMKSHIKWNI-UHFFFAOYSA-N COc1ccc(C2c3c(ccc4ccccc34)OC3NC(=O)N=C(N)C32)cc1 chembl_34, spark 4.0 3.75 3.0 3.0 [] [] [] gram-positive +QYSIPVATUUSMKJ-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 gram-positive +NGMHEGLNXGMIRI-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2cccnc32)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 gram-positive +VPOACCMJRTVHJX-UHFFFAOYSA-N COc1ccc(C2c3ccccc3OC3NC(=S)NC(=S)C32)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LROJDEYJWCCVCX-UHFFFAOYSA-N COc1ccc(C2c3ccc(O)cc3OC3NC(=S)NC(=S)C32)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LZQNFYIYZIDOBD-UHFFFAOYSA-N COc1ccc(C2c3ccc4cccnc4c3OC3NC(=S)N=C(N)C32)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +YCQVEVOYEWUITM-UHFFFAOYSA-N COc1ccc(C2c3ccc4ccccc4c3OC3N=CNC(=O)C32)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +MOXMWSCUZFGQBX-UHFFFAOYSA-N N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2C1c1ccccc1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OAZAZOCEMWOKMS-UHFFFAOYSA-N N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2C1c1cccs1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LZZSGFCHYRTRPD-UHFFFAOYSA-N N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2C1c1ccc(Cl)cc1 chembl_34 4.5 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZRNGBYWUHGOBPW-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)Oc3ccc(Sc4nc5ccccc5s4)cc32)cc1 chembl_34 5.0 5.0 gram-positive +GNIBRQNTXKQNLN-UHFFFAOYSA-N N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2C1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LHCWGOJOMBWANE-UHFFFAOYSA-N N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2C1c1ccc2ccccc2c1 chembl_34 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +BRZUUABUFBXHOW-UHFFFAOYSA-N N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2C1c1ccc2c(c1)OCO2 chembl_34 5.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +FCRUGXQDBKZMOE-UHFFFAOYSA-N N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2C1c1c[nH]c2ccccc12 chembl_34 5.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +NWWQWOICQZAMMR-UHFFFAOYSA-N N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2C1c1cc2ccccc2nc1Cl chembl_34 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +TVKJXWISUMRIGU-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4ccccc4[nH]3)cc2C1c1cccs1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YXHMQGHFZPOHOL-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4cc(OC)ccc4[nH]3)cc2C1c1cccs1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CLUSIDNPJBHMSY-UHFFFAOYSA-N COc1ccc2[nH]c(Sc3ccc4c(c3)C(c3cccs3)C(C#N)=C(N)O4)nc2c1 chembl_34 4.0 4.0 gram-positive +YEMPMZKOIMNTGA-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4cc(OC)ccc4[nH]3)cc2C1c1ccc2c(c1)OCO2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CUTGRNTTWOBKQV-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4cc(OC)ccc4[nH]3)cc2C1c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +LFFLSPNZPCJDCT-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4ccccc4[nH]3)cc2C1c1ccc(Cl)cc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +VLGUCLURVXHEOV-UHFFFAOYSA-N N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4[nH]3)cc2C1c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NPFYJOMHPHMJLL-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4ccccc4[nH]3)cc2C1c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 5.0 gram-negative +ZWEAJPVKHHPNSX-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4ccccc4[nH]3)cc2C1c1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 gram-positive +NTLVBXNDIAAERJ-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4cc(OC)ccc4[nH]3)cc2C1c1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 gram-positive +WNOORWCZHRCVMF-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2ccc(Sc3nc4cc(OC)ccc4[nH]3)cc2C1c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YLVKTZYDXLCWNQ-UHFFFAOYSA-N COc1ccc2[nH]c(Sc3ccc4c(c3)C(c3ccc([N+](=O)[O-])cc3)C(C#N)=C(N)O4)nc2c1 chembl_34 5.0 5.0 gram-positive +YHGZSNZIPHCSLN-XVUCJQHKSA-N CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)C(C)C chembl_34 5.0 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AXEDDFTZXDQTRN-MHOMBZMPSA-N CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)C(C)C chembl_34 6.0 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UURJILFZTLSDHW-SXRLJDSJSA-N CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)C(C)C chembl_34 5.0 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KGZGFSNZWHMDGZ-KAYYGGFYSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)C(C)C chembl_34, spark 5.0 5.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UUNSCZJLURWBOY-NWDBFANRSA-N CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 5.0 5.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KLBQZWRITKRQQV-UHFFFAOYSA-N CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2 chembl_34 3.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KRMDCWKBEZIMAB-UHFFFAOYSA-N CN(C)CCC=C1c2ccccc2CCc2ccccc21 chembl_34 3.0 [] [] [] gram-negative +QVYRGXJJSLMXQH-UHFFFAOYSA-N Cc1ccccc1C(OCCN(C)C)c1ccccc1 chembl_34 3.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +SUYRLXYYZQTJHF-VMBLUXKRSA-N CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WTHRRGMBUAHGNI-LCYNINFDSA-N CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34, spark 5.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FGBGEKHVEJJJLT-LLVKDONJSA-N CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +IGNHXBIHPUPVIZ-SNVBAGLBSA-N CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1 chembl_34 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UIKMPMMDMXGSAS-UHFFFAOYSA-N Cc1nn2c(-c3nc(C(C)C)cs3)nnc2s1 chembl_34 5.0 4.0 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +LPWRGSYQJLHHKR-UHFFFAOYSA-N CC(C)c1csc(-c2nn(CN3CCN(C)CC3)c(=S)o2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OUVGIHMVJIZPBQ-WSDLNYQXSA-N COc1ccc(/C=N/n2c(-c3nc(C(C)C)cs3)nn(CN3CCOCC3)c2=S)cc1 chembl_34 4.0 5.0 5.0 3.0 [] [] ['Alkaloids'] fungi +CPXVGPIZYVVKMO-UHFFFAOYSA-N COc1cc(C2Nn3c(nnc3-c3nc(C(C)C)cs3)S2)cc(OC)c1OC chembl_34 5.0 4.0 5.0 4.0 [] [] ['Alkaloids'] fungi +ORVIHLIWJCUEAW-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2NC(c2ccccc2Cl)S3)n1 chembl_34 5.0 4.0 5.0 4.0 [] [] ['Alkaloids'] fungi +BMVWWKROXZKGJS-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2NC(c2ccc(O)cc2)S3)n1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MJPPKRGXMDHRDH-UHFFFAOYSA-N CC(C)c1csc(-c2n[nH]c(=S)n2NC(=O)c2ccc(O)cc2)n1 chembl_34 4.0 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-negative +OUMOATBPQRYVRT-UHFFFAOYSA-N Cc1ccc(C(=O)Nn2c(-c3nc(C(C)C)cs3)n[nH]c2=S)cc1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +YGOWJBAAZHPBOZ-UHFFFAOYSA-N CC(C)c1csc(-c2nnc3n2N=C(c2ccccc2)CS3)n1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QVRLHIRFLRXFIW-MLDHBKOMSA-N CCN[C@@H]1C[C@H](N)[C@@H](O[C@@H]2OC(C(C)N)=CC[C@@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O chembl_34 7.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +XUSXOPRDIDWMFO-URTZJOLISA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3OC(C(C)N)=CC[C@@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 6.5 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ATUSNMLEIBYNAR-UHFFFAOYSA-N O=c1c(Cc2ccc(Cl)cc2Cl)nnc2scc(-c3ccc(Br)cc3)n12 chembl_34 5.0 5.0 5.0 [] [] [] fungi +BKGDUYNJGQZSCK-UHFFFAOYSA-N O=c1c(Cc2ccc(Cl)cc2Cl)nnc2scc(-c3ccc(Cl)cc3)n12 chembl_34 5.0 5.0 5.0 [] [] [] fungi +MMQAGYXLVYBBQC-UHFFFAOYSA-N O=c1c(Cc2ccc(Cl)cc2)nnc2scc(-c3cc(F)c(Cl)cc3Cl)n12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QDDFBPPKHCHTIZ-UHFFFAOYSA-N COc1ccc(-c2csc3nnc(Cc4ccc(Cl)cc4)c(=O)n23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DNHRDAFTKLETQH-UHFFFAOYSA-N O=c1c(Cc2ccc(Cl)cc2)nnc2scc(-c3ccc(Cl)cc3)n12 chembl_34 5.0 5.0 5.0 [] [] [] fungi +ONCAUCKQQDKWNV-UHFFFAOYSA-N O=c1c(Cc2ccc(Cl)cc2Cl)nnc2scc(-c3cc(F)c(Cl)cc3Cl)n12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SKOJILJQRJLRKR-UHFFFAOYSA-N COc1ccc(-c2csc3nnc(Cc4ccc(Cl)cc4Cl)c(=O)n23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CQJQWPCMMRIARJ-UHFFFAOYSA-N O=c1c(Cc2ccc(Cl)cc2)nnc2scc(-c3ccc([N+](=O)[O-])cc3)n12 chembl_34 5.0 5.0 5.0 fungi +NMJFTKZFPKZRSL-UHFFFAOYSA-N O=c1c(Cc2ccc(Cl)cc2)nnc2scc(-c3ccc(Br)cc3)n12 chembl_34 5.0 5.0 5.0 [] [] [] fungi +JYSLPHNUEPTKSN-UHFFFAOYSA-N O=c1c(Cc2ccc(Cl)cc2Cl)nnc2scc(-c3ccc([N+](=O)[O-])cc3)n12 chembl_34 5.0 5.0 5.0 fungi +TYMABNNERDVXID-DLYFRVTGSA-N CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1 chembl_34 7.0 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QKINWJIDQWOLJQ-UHFFFAOYSA-N S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +LATHQVPZZHEREA-UHFFFAOYSA-N O=C(O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)s1 chembl_34 6.0 [] [] [] gram-positive +XNDMSMZTZDWIMJ-UHFFFAOYSA-N S=C(Nc1ccc(Cl)cc1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 chembl_34 6.0 [] [] [] gram-positive +FTFOUCNNSWHSRQ-UHFFFAOYSA-N CC(Sc1nnc(C23CC4CC(CC(C4)C2)C3)s1)C(=O)O chembl_34 5.0 [] [] [] gram-positive +BVHPFGQCGAGKLJ-UHFFFAOYSA-N Fc1ccc(NC(=S)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JNMRHUJNCSQMMB-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 chembl_34, spark 5.0 4.5 5.0 [] [] [] gram-positive +CMSMOCZEIVJLDB-UHFFFAOYSA-N O=P1(N(CCCl)CCCl)NCCCO1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +VHJLVAABSRFDPM-IMJSIDKUSA-N O[C@@H](CS)[C@@H](O)CS chembl_34 3.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +DGMPVYSXXIOGJY-UHFFFAOYSA-N CCCCc1ccc(C(=O)O)nc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QNBJTZBMBAOFDX-UHFFFAOYSA-N CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCN1 chembl_34 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WWJJMIXOFUVRBI-VIFPVBQESA-N COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SMSRCGPDNDCXFR-CYWZMYCQSA-N CCN1CCN(C(=O)N[C@@H](C(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@@H]32)[C@H](C)O)C(=O)C1=O chembl_34 4.0 ['Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JSDXOWVAHXDYCU-VXSYNFHWSA-N CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SNBUBQHDYVFSQF-HIFRSBDPSA-N CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 chembl_34, spark 6.25 6.0 gram-positive +NBFUVVTWSYCTRW-UHFFFAOYSA-N Clc1ccc(OCc2ccccc2-c2nnc(Cc3cccnc3Cl)o2)cc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MRLJSWOTJJEJCI-UHFFFAOYSA-N Cc1ccccc1OCc1ccccc1-c1nnc(Cc2cccnc2Cl)o1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YGNLGKALJGAKJR-UHFFFAOYSA-N Cc1cccc(OCc2ccccc2-c2nnc(Cc3cccnc3Cl)o2)c1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OCEVZBASZLCAPE-UHFFFAOYSA-N Cc1ccc(OCc2ccccc2-c2nnc(Cc3cccnc3Cl)o2)cc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FQYBTYFKOHPWQT-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO chembl_34, spark 6.0 gram-negative +FDDPSZVKVPUOOD-UHFFFAOYSA-N COc1ccc(C2c3ccc4cccnc4c3OC3N=CNC(=O)C32)cc1 chembl_34, spark 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DYQWVVGVOAVIDR-UHFFFAOYSA-N Cc1c(N2C(=O)C(Cl)=C(Nc3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OPYZYQCOFXBNOF-UHFFFAOYSA-N Cc1c(N2C(=O)C(Cl)=C(Nc3ccc(Cl)c(Cl)c3)C2=O)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 [] [] ['Alkaloids'] fungi +NCGPQCAAGFQZGH-UHFFFAOYSA-N Cc1c(N2C(=O)C(Cl)=C(Nc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZYPBIQLIMWRWCZ-UHFFFAOYSA-N CCc1ccc(NC2=C(Cl)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 chembl_34 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YTMREQOHKZBPJU-UHFFFAOYSA-N Cc1c(N2C(=O)C(Cl)=C(Nc3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 [] [] ['Alkaloids'] fungi +HMZMADVJJPVIEF-UHFFFAOYSA-N CSc1ccc(Cc2nn(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +SAMLOTBHYCMQPT-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nn(CN3CCN(c4ccc(F)cc4)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CBTCQVMFKDMJII-UHFFFAOYSA-N CSc1ccc(Cc2nn(CN3CCN(c4ccc(Cl)cc4)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DRBVKLRSTQKXLR-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nn(CN3CCOCC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +BYHWFJFBWAKKBJ-UHFFFAOYSA-N COc1ccc(N2CCN(Cn3nc(C(C)c4ccc(CC(C)C)cc4)oc3=S)CC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HNAKHIBHQAYKRA-UHFFFAOYSA-N CSc1ccc(Cc2nn(CN3CCN(c4ccc(F)cc4)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OOTDPRLSVDPUKK-UHFFFAOYSA-N CSc1ccc(Cc2nn(CN3CCCCC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +KYJVRQSPNUREDF-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nn(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +CSZQGWPXBAKMGK-UHFFFAOYSA-N CSc1ccc(Cc2nn(CN3CCN(C)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XZNNCLGZRFXGEJ-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nn(CN3CCCCC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +VIFIVVVZTMTCPB-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nn(CN3CCN(C)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SWIWHKBLRFQTFH-UHFFFAOYSA-N CCOc1ccccc1N1CCN(Cn2nc(C(C)c3ccc(CC(C)C)cc3)oc2=S)CC1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PCSDLWVNQDENGH-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nn(CN3CCN(c4cccc(Cl)c4)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VIUSKRUAKIXHCR-UHFFFAOYSA-N COc1ccc(N2CCN(Cn3nc(Cc4ccc(SC)cc4)oc3=S)CC2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +INEYBEBAUJJLMO-UHFFFAOYSA-N CSc1ccc(Cc2nn(CN3CCN(c4cccc(Cl)c4)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZUUATPRNPKBDSB-UHFFFAOYSA-N CCOc1ccccc1N1CCN(Cn2nc(Cc3ccc(SC)cc3)oc2=S)CC1 chembl_34, spark 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OJXILCADXAILCQ-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nn(CN3CCN(c4ccc(Cl)cc4)CC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WVSAYKDLLZRYQU-UHFFFAOYSA-N CCOC(=O)C1CCN(Cn2nc(C(C)c3ccc(CC(C)C)cc3)oc2=S)CC1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CMKOHGLDOQPEFV-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)c2nn(CN3CCNCC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +UIDBWANXGQXSFH-UHFFFAOYSA-N CCOC(=O)C1CCN(Cn2nc(Cc3ccc(SC)cc3)oc2=S)CC1 chembl_34, spark 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AZFGNVOLIPBJRH-UHFFFAOYSA-N CSc1ccc(Cc2nn(CN3CCNCC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +YYFFCAJDLNPAGB-UHFFFAOYSA-N CSc1ccc(Cc2nn(CN3CCOCC3)c(=S)o2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UULZVHSCPMWVSZ-UHFFFAOYSA-N CSc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DCQXESIGHUJMLH-UHFFFAOYSA-N CCCc1ccc(-n2c(-c3ccc(SC)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QEQFEGYBYJPTTK-UHFFFAOYSA-N CSc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(C(C)C)cc2)cc1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KVIISNUIBNPJDT-UHFFFAOYSA-N CCCc1ccc(-n2c(-c3ccc(OC)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DCIAFOKMTGLCJF-UHFFFAOYSA-N COc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(C(C)C)cc2)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ACCAWVKVVQTLRG-UHFFFAOYSA-N CSc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(C)cc2)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NFXQXSBKNGTIEG-UHFFFAOYSA-N CCc1ccc(-n2c(-c3ccc(SC)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZBGHUZCIFHHRMW-UHFFFAOYSA-N COc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(F)cc2)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AICSLUUGLAWFSE-UHFFFAOYSA-N COc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(C)cc2)cc1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FXQLOOHFGSODEB-UHFFFAOYSA-N CCc1ccc(-n2c(-c3ccc(OC)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UTXXQSQODZAVQQ-UHFFFAOYSA-N CCCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(OC)cc2)cc1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YNFHXOPDIGAFSJ-UHFFFAOYSA-N CCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(SC)cc2)cc1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JEZDTZCBQWRUPC-UHFFFAOYSA-N CCCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(SC)cc2)cc1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CESZNGIILHXRDR-UHFFFAOYSA-N CCc1ccc(-c2cc(CN3CCSCC3)c(C)n2-c2ccc(OC)cc2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PBKVMLKRDZHCQO-UHFFFAOYSA-N COc1ccc(-n2c(-c3ccc(C(C)C)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JVFIKVCNFPSQPM-UHFFFAOYSA-N CSc1ccc(-n2c(-c3ccc(C(C)C)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JNRUKHMBSGIOBY-UHFFFAOYSA-N CSc1ccc(-n2c(-c3ccc(F)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WSSTVLBOFSMIBE-UHFFFAOYSA-N COc1ccc(-n2c(-c3ccc(C)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YPDSVDYCDCMQDY-UHFFFAOYSA-N CSc1ccc(-n2c(-c3ccc(C)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PBNDVVYVJSUKMX-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc(F)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IHRXFQPZBJSKHM-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccccc1C(F)(F)F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NOUJAQLQJAWDKX-UHFFFAOYSA-N COc1ccc(-n2c(-c3ccc(F)cc3)cc(CN3CCSCC3)c2C)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BIZPMSYEOGLQDY-UHFFFAOYSA-N CSc1ccccc1-n1c(-c2ccc(F)cc2)cc(CN2CCSCC2)c1C chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PDZVOKKMRJMLIN-UHFFFAOYSA-N Cc1c(CN2CCSCC2)cc(-c2ccc(F)cc2)n1-c1ccc(C(F)(F)F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DPRHDGQZTZIKMI-UHFFFAOYSA-N CSc1ccccc1-c1cc(CN2CCSCC2)c(C)n1-c1ccc(F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SSIUPJPWEIBRIV-UHFFFAOYSA-N N=c1c2cc(-c3ccc(Br)cc3)n(-c3ccccc3)c2ncn1N chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +KJJVHLOGCUZWON-UHFFFAOYSA-N N=c1c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2ncn1N chembl_34 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +PZWVMJVELMVMPA-UHFFFAOYSA-N Cc1ccc(-c2cc3c(=N)n(N)cnc3n2-c2ccccc2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +OJMOSVPTJOUDCA-UHFFFAOYSA-N NNc1ncnc2c1cc(-c1ccccc1)n2-c1ccccc1 chembl_34 3.0 3.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZLOVPWKXBSKSQC-UHFFFAOYSA-N NNc1ncnc2c1cc(-c1ccc(F)cc1)n2-c1ccccc1 chembl_34 4.0 3.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FEEKOFYBCPVXEA-UHFFFAOYSA-N Cc1ccc(-c2cc3c(N)nc(N)nc3n2-c2ccccc2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +JCECFMUZLMHKFA-UHFFFAOYSA-N Cc1nc(N)c2cc(-c3ccccc3)n(-c3ccccc3)c2n1 chembl_34 3.0 3.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BZASQJMMRZTJKE-UHFFFAOYSA-N N=c1c2cc(-c3ccccc3)n(-c3ccccc3)c2ncn1N chembl_34 3.0 3.0 [] [] ['Alkaloids'] fungi +CFZQNBLRIWSRPJ-UHFFFAOYSA-N NNc1ncnc2c1cc(-c1ccc(Br)cc1)n2-c1ccccc1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] fungi +MRXPHCHZZBUXKA-UHFFFAOYSA-N Cc1ccc(-c2cc3c(N)ncnc3n2-c2ccccc2)cc1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] fungi +JLJXVTIRVSPQCD-SEJLVSSPSA-N C/C=N\c1ncnc2c1cc(-c1ccccc1)n2-c1ccccc1 chembl_34 3.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WBENNSNWVZPBLY-UHFFFAOYSA-N Nc1nc(N)c2cc(-c3ccccc3)n(-c3ccccc3)c2n1 chembl_34 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KJXTYSOGMKZQNG-UHFFFAOYSA-N Nc1nc(N)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2n1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] fungi +MILFMJSNNNPKCK-UHFFFAOYSA-N Cc1nc(N)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2n1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] fungi +VFPXYCLQMLILNU-PXLXIMEGSA-N CCO/C=N/c1c(C#N)cc(-c2ccccc2)n1-c1ccccc1 chembl_34 3.0 fungi +CRIQUVKTAHICPK-UHFFFAOYSA-N Nc1ncnc2c1cc(-c1ccccc1)n2-c1ccccc1 chembl_34 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KCJRWGDYENMTQI-ICFYVMMKSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KXQBJVJQNKBKJS-FXRUNAACSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +AUWFXYNRJHALTA-CCMAZBEPSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NUAFTYKKXYBVNB-UNHORJANSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FRGVOWUPFZOSQW-QVJGGBKBSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FXNPGVZFXZZLAI-HTSIWFDASA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BVCKFLJARNKCSS-DWPRYXJFSA-N CO[C@@]1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21 chembl_34 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HJBVLNMWGIWYNV-VVAQEFDUSA-N CNc1ccc(C(=O)CC(O)CC[C@H](C)C2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)cc1.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O chembl_34 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +NTHCLQNRAKGDET-NQRCANERSA-N COc1cc(/C=C/C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(Cl)c3oc2=O)ccc1O chembl_34, spark 5.0 5.25 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +HCJJVFGHYYFOIL-KUYWTNKVSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2)OC1(C)C chembl_34, spark 5.0 4.75 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AVLLVHYTYQSKBF-PPOHMGSZSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(N)c(C)c4)c(=O)oc3c2C)OC1(C)C chembl_34, spark 5.0 4.75 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LNDDBMXOCFEELJ-CPPKFOPJSA-N COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(Cl)c3oc2=O)ccc1O chembl_34, spark 5.25 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MMMULBZZNWSVGW-ZQZBKPNISA-N C=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O chembl_34, spark 5.75 5.25 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YRPQLLNDNYAISI-SNVNZYQNSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2Cl)OC1(C)C chembl_34, spark 5.25 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XIWDWPLKRGZPJE-PPOHMGSZSA-N COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O chembl_34, spark 6.25 5.25 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XOMHJPBHEZEXNM-CPPKFOPJSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(SC)cc4)c(=O)oc3c2Cl)OC1(C)C chembl_34, spark 5.5 5.25 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BSULDEYEQDESSB-ZQZBKPNISA-N CCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O chembl_34, spark 5.25 5.25 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FNPPUNGVMKGUFY-OJGAGICASA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(NC(=O)C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C chembl_34, spark 5.0 5.25 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +DOFGTZAYJOIEPN-PPOHMGSZSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2Cl)OC1(C)C chembl_34, spark 5.0 5.25 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +BSIMZHVOQZIAOY-SCSAIBSYSA-N O=C(O)C1=CC[C@@H]2CC(=O)N12 chembl_34 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OPZFMLLAJBIKAN-KYGXCNJYSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6([C@@H]7CCN(c8c(F)cn9c(=O)c(C(=O)O)cc(C%10CC%10)c9c8C)C7)CC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 gram-positive +RDHPKYGYEGBMSE-UHFFFAOYSA-N CCBr chembl_34 5.0 3.0 5.0 ['Halogenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DJZPHYIXNUOVJU-VYUIOLGVSA-N C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 6.0 6.0 gram-positive +DJZPHYIXNUOVJU-RWEMILLDSA-N C[C@H]1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1 chembl_34 4.0 gram-positive +DJZPHYIXNUOVJU-UHFFFAOYSA-N CC1CN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1 chembl_34 6.0 6.0 gram-positive +SVJCYLXJXIRSHM-IWDHFESKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OYVAGSVQBOHSSS-UAPAGMARSA-O Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1 chembl_34 7.0 gram-negative +QXPUNNLAJZEETG-HDZBAWFTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XBUMRQVRJTUSQI-XOPAZLCSSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KTOODJPJCARHSZ-NNXIGBFZSA-N Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)C3CCCC2/C3=N\NC(=O)c2ccncc2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ABYJHOJMYFKUPD-NNXIGBFZSA-N COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)C3CCCC2/C3=N\NC(=O)c2ccncc2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QTEIZCYPMXQUAV-PIIZVJCKSA-N O=C(N/N=C1\C2CCCC1[C@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1)c1ccncc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ADAVHGXWTWEPRF-PIIZVJCKSA-N O=C(N/N=C1\C2CCCC1[C@H](c1ccc(F)cc1)N[C@@H]2c1ccc(F)cc1)c1ccncc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RLHJVTWORBHNIE-NNXIGBFZSA-N COc1cccc([C@H]2N[C@@H](c3cccc(OC)c3)C3CCCC2/C3=N\NC(=O)c2ccncc2)c1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LAGLZTPENDRQHY-PIIZVJCKSA-N O=C(N/N=C1\C2CCCC1[C@H](c1cccc(Cl)c1)N[C@@H]2c1cccc(Cl)c1)c1ccncc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XMAYOPPCKPOZGJ-PHUIVILKSA-N O=C(N/N=C1\C2CCCC1[C@H](c1ccccc1)N[C@@H]2c1ccccc1)c1ccncc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UFYVTTHPQYJEMD-UHFFFAOYSA-N CCCCOCc1cc2cc3ccc(=O)oc3cc2o1 chembl_34 4.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +VVLFUNBKTUJMPN-UHFFFAOYSA-N O=c1ccc2cc3cc([N+](=O)[O-])oc3cc2o1 chembl_34 6.0 gram-negative +AUTPTHCOJYPJSM-UHFFFAOYSA-N COCc1cc2cc3ccc(=O)oc3cc2o1 chembl_34 4.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +VGBSVSAPEVDVLS-UHFFFAOYSA-N CC(=O)OCc1cc(=O)oc2cc3occc3cc12 chembl_34 6.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +IIUAEWWQMKSRHX-UHFFFAOYSA-N O=c1ccc2cc3cc(Br)oc3cc2o1 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +KVRVVRSNOJCWTC-UHFFFAOYSA-N O=c1ccc2cc3cc(Cl)oc3cc2o1 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AUARCAWJPYQPED-UHFFFAOYSA-N CCCc1cc(=O)oc2cc3occc3cc12 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +JFEPVCISVGFQBH-UHFFFAOYSA-N O=c1cc(-c2ccccc2)c2cc3ccoc3cc2o1 chembl_34 5.0 ['Neoflavonoids'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NZGZWRPXPMIHRW-UHFFFAOYSA-N O=c1cc(CO)c2cc3ccoc3cc2o1 chembl_34 6.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AAOKYTZBRTUYHS-UHFFFAOYSA-N CCc1cc(=O)oc2cc3occc3cc12 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +OVGQNUOYCUHROY-UHFFFAOYSA-N O=c1cc(C(F)(F)F)c2cc3ccoc3cc2o1 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +TUTMEHZVWWQNMW-UHFFFAOYSA-N Cc1cc(=O)oc2cc3occc3cc12 chembl_34, spark 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CXHLMCAMGSKZMU-UHFFFAOYSA-N Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1 chembl_34, spark 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CRRGBBBXYXNTBR-UHFFFAOYSA-N c1ccc2cc(C3NCCc4c3[nH]c3ccccc43)ccc2c1 chembl_34, spark 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LACQLKYZMSEMTM-UHFFFAOYSA-N COc1cccc(C2NCCc3c2[nH]c2ccccc32)c1 chembl_34, spark 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ITPCPUZQSFRMJO-UHFFFAOYSA-N COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1 chembl_34, spark 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXKHYNVANLEOEG-UHFFFAOYSA-N COc1c2occc2cc2ccc(=O)oc12 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ZCCUUQDIBDJBTK-UHFFFAOYSA-N O=c1ccc2cc3ccoc3cc2o1 chembl_34, spark 4.5 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +MONZOXMQHOAEQD-UHFFFAOYSA-N COc1c2occc2c(N)c2ccc(=O)oc12 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +XRXVMGIOLMCWCI-UHFFFAOYSA-N COc1ccc(NCc2c3ccoc3c(OC)c3oc(=O)ccc23)cc1 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CFMUZTVJQKVMAZ-UHFFFAOYSA-N COc1c2occc2c([N+](=O)[O-])c2ccc(=O)oc12 chembl_34, spark 5.0 gram-negative +QSNHYFNLWUPHDW-UHFFFAOYSA-N CCCCOCc1c2ccoc2c(OC)c2oc(=O)ccc12 chembl_34 4.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +HEPOSDYQFQRNIC-UHFFFAOYSA-N O=Cc1cc(=O)oc2cc3occc3cc12 chembl_34 6.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +DHJPGNFCNCQUMP-UHFFFAOYSA-N O=c1cc(CBr)c2cc3ccoc3cc2o1 chembl_34 6.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CDPRWGCJWLAYAD-UHFFFAOYSA-N Cc1c2ccoc2cc2oc(=O)ccc12 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +JEAWWKQBMKUUAL-UHFFFAOYSA-N O=c1ccc2c([N+](=O)[O-])c3ccoc3c(O)c2o1 chembl_34 5.0 gram-negative +QMRGJLQWEHRQLS-UHFFFAOYSA-N CC(=O)Oc1c2occc2c([N+](=O)[O-])c2ccc(=O)oc12 chembl_34 5.0 gram-negative +NHIJIVPEMQAWBA-UHFFFAOYSA-N Cc1coc2cc3oc(=O)ccc3cc12 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +NROGXMCPDLBWJB-UHFFFAOYSA-N COc1c2occc2c(CCl)c2ccc(=O)oc12 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +RFLWGSORRGCXPC-YDZHTSKRSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1/C(N)=N\O chembl_34, spark 6.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YXCYGWLRAUGHJG-ZVHZXABRSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1/C(N)=N\O chembl_34, spark 7.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CFZMEYJTTWEGFQ-OEAKJJBVSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1/C(N)=N\OC chembl_34, spark 7.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NZVLVUCLGTVYAN-BUVRLJJBSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1/C(N)=N\OC chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +XTRCCPHBHJMKFE-BUVRLJJBSA-N CCO/N=C(/N)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OC chembl_34, spark 6.5 4.5 [] [] ['Alkaloids'] gram-positive +PKLXVEFANQJWHT-PCLIKHOPSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1/C(N)=N\OCC chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WIDZXPCCXOAESB-LQKURTRISA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1/C(N)=N\OC chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +FGYJHJCPHPDDQB-STBIYBPSSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1/C(N)=N\OC chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +QGYJESKJTKPNNK-STBIYBPSSA-N CCO/N=C(/N)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C/C1=N\OC chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +SQGYCYGVWKEDBT-UXHLAJHPSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1/C(N)=N\OCC chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +JHXRHPDSSRFYTF-ZVHZXABRSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1/C(N)=N\O chembl_34, spark 7.0 4.25 [] [] ['Alkaloids'] gram-positive +SBFJXMULRPACJT-MFKUBSTISA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1/C(N)=N\O chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +OWZPBVMOSJOMPB-BUVRLJJBSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1/C(N)=N\OC chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +LZGXACVIYKCXQF-PCLIKHOPSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1/C(N)=N\OC chembl_34, spark 7.0 4.5 [] [] ['Alkaloids'] gram-positive +OGVOSFQGWCIEFI-PCLIKHOPSA-N CCO/N=C(/N)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C/C1=N\OC chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +FAVRRVKSZSEMAY-YZSQISJMSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1/C(N)=N\OCC chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +FMGPNELUCKXABE-LGJNPRDNSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1/C(N)=N\O chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +ZDMDSWMJMVNXLF-MZJWZYIUSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1/C(N)=N\O chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +JSUNXDQYFZFLPD-JFLMPSFJSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1/C(N)=N\OC chembl_34, spark 5.5 4.5 [] [] ['Alkaloids'] gram-positive +WLNFPTFVXXSJSS-LQKURTRISA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1/C(N)=N\OCC chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CSSLPPAJDGQCKV-RECPHXJQSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1/C(N)=N\O chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +PMUOBNJRNZOSFA-SSFJZVQISA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1/C(N)=N\O chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +JUTPTWAWPLUZOD-HHOSSZLGSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1/C(N)=N\OC chembl_34, spark 7.0 4.5 [] [] ['Alkaloids'] gram-positive +LANNJHXCBLAVMA-LLLMERJJSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1/C(N)=N\OC chembl_34, spark 7.0 4.5 [] [] ['Alkaloids'] gram-positive +UHRKEVCMXHYPFU-LLLMERJJSA-N CCO/N=C(/N)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C/C1=N\OC chembl_34, spark 7.0 4.5 [] [] ['Alkaloids'] gram-positive +IKTJPYNTYGWHMM-AGMAOQQJSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1/C(N)=N\OCC chembl_34, spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +SJIJHAPMZTZXOR-FSJBWODESA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C/C(=N\OC)C(/C(N)=N\O)C3)c(F)c21 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +DXMIYNLKDXDEKP-ZMOGYAJESA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CC1/C(N)=N\O chembl_34, spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +OLEAKLIUMHWASD-YDZHTSKRSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C/C(=N\OC)C(/C(N)=N\OC)C3)c(F)c21 chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +NZCQVCVCVXKROZ-ZVHZXABRSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CC1/C(N)=N\OC chembl_34, spark 7.0 4.25 [] [] ['Alkaloids'] gram-positive +MIEJIDTVKGUHRQ-ZVHZXABRSA-N CCO/N=C(/N)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C/C1=N\OC chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +ARLURSWXJJRGGP-MFKUBSTISA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CC1/C(N)=N\OCC chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IVWMACTZOSIMLN-ZVHZXABRSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1/C(N)=N\OC chembl_34, spark 7.0 4.5 [] [] ['Alkaloids'] gram-positive +FVOMHLRDTDGMAV-MFKUBSTISA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1/C(N)=N\OC chembl_34, spark 7.0 4.5 [] [] ['Alkaloids'] gram-positive +URZIRWHMBXPDHU-MFKUBSTISA-N CCO/N=C(/N)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C/C1=N\OC chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +PKJWADUPRLHJBP-WYMPLXKRSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1/C(N)=N\O chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +QTRXXRBUFPICHB-DHRITJCHSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1/C(N)=N\O chembl_34, spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +OIXXNJZPSSZTLB-ZMOGYAJESA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1/C(N)=N\OC chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +RMVBZXNVSOVHCK-AFUMVMLFSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1/C(N)=N\OC chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +IWNMPLWWTDSFOX-AFUMVMLFSA-N CCO/N=C(/N)C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C/C1=N\OC chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +MQLGWBZDVUHMIZ-CVKSISIWSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1/C(N)=N\OCC chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +HJVYGTMGBJFYMW-NMVNXMJCSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +OMPQSPGHKZSGNM-PFIOMJMKSA-N CC(=O)N[C@H]1[C@H](OC[C@]23CCC(=O)C=C2CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +OXTRKYJDMLCQJI-FJWDNACWSA-N CC(=O)O[C@]12C[C@@H]3CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]4[C@@]3(C)C[C@H]1O2 chembl_34 5.0 ['Androstane steroids'] ['Steroids'] ['Terpenoids'] fungi +IBJSQLOPRJPKPB-GKLTVPDCSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1=O chembl_34 6.5 ['Androstane steroids'] ['Steroids'] ['Terpenoids'] fungi +WJIXKJVODIQPNM-FMSSLCCRSA-N CC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@H]1O2 chembl_34 4.5 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +WQNQRPYWNWXABT-BSMCXZHXSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C[C@H]1O chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +NWQBDOPDVUJEGJ-RUXQDQFYSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +FWGQRQWAXVJPIK-WEXDNREDSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C[C@H]1OC(=O)CCC(=O)O chembl_34 5.5 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +JRLVDQSYDDODPL-FNUGKIMXSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)CC1=O chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +LANWSDPSPMYVSI-OJBIMBGESA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)C[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +JVGSZEFXVULNPE-VTWBPVTBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN2CCN(c3ccc4c(c3F)c(=O)c(C(=O)OC)cn4C3CC3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YWQVRHWLWCIYEI-QDOBMKLQSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KRMBMAUQVSZZLV-ZKBVTMSLSA-N C=CCO[C@@]1(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC=C)C[C@@H](C)C(=O)N[C@H](C)[C@@H]1O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JOKNIHAKKQUKNH-KHHONSAQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cccc3ccccc23)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XTVZMNQQJCXZEE-BUWVOBKASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccnc3ccccc23)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UMLGLFLVVOODJX-BUWVOBKASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)N[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NWWMWAXLYUYZNH-HXHUHDHLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCc2ccccc2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FWZDJNOZTFSZSG-GOLJOVKUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCc2cccnc2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CZGCZBTWQKUQNQ-RNTBWCPISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCC(C)C)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +NCCZQISSJJVXLV-LUQAEMBMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](N(C)C)[C@@H](C)O2)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)/C(=N\OC(C)=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MZLOZEZDWKXNSP-ZETOWYQPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/NCCc2ccc([N+](=O)[O-])cc2)C[C@@H](C)C(=O)N[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 5.0 4.5 gram-positive +CDBDNMLRFVWYQV-BUWVOBKASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OMJDWHIHZDTGBV-AFEFMQIMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)N[C@H](C)[C@H](O)[C@@]1(C)OC/C=C/c1cnc2ccccc2c1 chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LRKRYYWIUSLBSR-HCNHTIEJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN(C)CCc2ccc([N+](=O)[O-])cc2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.0 gram-positive +GTEKSLOCGPVHQW-YKQKZFHLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN[C@H](C)Cc2ccccc2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UEGUCQACBQGKLN-RWORMZDWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNc2ccc3ncccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ZANRYOYRZWOJEK-JFTXXNNQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNC2CN(S(=O)(=O)c3ccc4ccncc4c3)CCN2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QQCKZAUZEXNZOK-WRYODJKRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCCCC2CNc3ccccc3C2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FIGYZROLMPLSFY-YOZAESSKSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FQMKISGBTKDKEO-ZETOWYQPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/NCCc2ccc([N+](=O)[O-])cc2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 5.0 6.0 gram-negative +NIJOQCPQGUAWDE-FULOEPKQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/N[C@H](C)Cc2ccc([N+](=O)[O-])cc2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 4.0 5.5 gram-negative +LLWIDYGQGHAJED-YOZAESSKSA-N C=CCO[C@]1(C)C[C@@H](C)C(=O)N[C@H](C)[C@H](O)[C@@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CWDHQDRKXJZHIE-CMXFRXGWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN2CCN(c3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OHAOCRYTUNDMSN-KHHBLDKOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC[C@H](O)CN2CCN(c3ccc4c(c3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GGUKTAJOQDIAOF-NYIBLLJPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CN2CCN(c3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OCLILKXQNSAIMF-DTSMBSSTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QZIBLFURIVIVQN-QJGPJRIGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCNc2ccc3c(c2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HCQIJYMFXRSBGI-SSEDDABUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](N(C)C)[C@@H](C)O2)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GKUBIDYUAUTRQL-ABYQUSEBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OHAOCRYTUNDMSN-ZXVSGIETSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC[C@@H](O)CN2CCN(c3ccc4c(c3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DXBUGCCBEHRAPU-QDOBMKLQSA-N C=CCO[C@]1(C)C[C@@H](C)C(=O)N[C@H](C)[C@H](O)[C@@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UZMFBGQFAFBNJG-UHFFFAOYSA-N CCCCC(=O)OCC#Cc1coc2cc(OC)ccc2c1=O chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +BESRYIHWHIQVQD-UHFFFAOYSA-N COc1ccc2c(=O)c(C#CCOC(=O)C(C)C)coc2c1 chembl_34 5.0 fungi +GTBAZHBQZJNLGE-UHFFFAOYSA-N CCC(=O)OCC#Cc1coc2cc(OC)ccc2c1=O chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +AXRJQUGQHBOWHF-UHFFFAOYSA-N COc1ccc2c(=O)c(C#CCOC(=O)CC(C)C)coc2c1 chembl_34 4.5 fungi +RSDUMDRATOMGDA-UHFFFAOYSA-N CCCC(=O)OCC#Cc1coc2cc(OC)ccc2c1=O chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +AKJKLAPISKPJPN-UHFFFAOYSA-N COc1ccc2c(=O)c(C#CCOC(=O)CCCCC(C)C)coc2c1 chembl_34 5.0 fungi +KVCNBVWLDITQQI-UHFFFAOYSA-N CCCCCC(=O)OCC#Cc1coc2cc(OC)ccc2c1=O chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +KUKGPGVQIKMQQD-UHFFFAOYSA-N COc1ccc2c(=O)c(C#CCOC(=O)C3C(C)(C)C3(C)C)coc2c1 chembl_34 5.0 fungi +NHOIZBPLYYYUKN-UHFFFAOYSA-N COc1ccc2c(=O)c(C#CCOC(C)=O)coc2c1 chembl_34 5.0 fungi +PEXPAIGRIVGFKQ-UHFFFAOYSA-N COc1ccc2c(=O)c(C#CCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)coc2c1 chembl_34 4.0 fungi +NIVKLFUOIGIPBF-UHFFFAOYSA-N COc1ccc2c(=O)c(C#CCOC(=O)Cc3ccccc3Cl)coc2c1 chembl_34 4.0 fungi +KTXZACUXKQKBGW-NTEUORMPSA-N CN(C)CCCc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VFMYQKLMWCQWSP-NYYWCZLTSA-N CN1CCN(c2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HTQZXBVVZYOJIV-LFYBBSHMSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NCc2ccco2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LCUHOSRXQHYXCP-XCVCLJGOSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCOCC2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +USPSSAUXBPWGIY-UHFFFAOYSA-N CN1CCN(c2ccc(C(=O)C3CC3c3ccc(Cl)cc3)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IHDOHPDFXOSESA-UHFFFAOYSA-N CCCCNc1ccc(C(=O)C2CC2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +TXDQQWWARAYITN-UHFFFAOYSA-N O=C(c1ccc(N2CCN(c3cccc(Cl)c3Cl)CC2)cc1)C1CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NFRGIYKNADHZID-UHFFFAOYSA-N CCCCN(CCCC)c1ccc(C(=O)C2CC2c2ccc(Cl)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZRXYICKCMRZHBU-UHFFFAOYSA-N CN(C)CCCNc1ccc(C(=O)C2CC2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +XLXCXSXSOSKIKT-UHFFFAOYSA-N O=C(c1ccc(NCc2ccco2)cc1)C1CC1c1ccc(Cl)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WHWWWZRKUCPUHG-UHFFFAOYSA-N O=C(c1ccc(N2CCCC2)cc1)C1CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +KLYUVZKQVKPOCX-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCNc1ccc(C(=O)C2CC2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +JVLXRJJBDSBUJQ-UHFFFAOYSA-N O=C(c1ccc(NCCn2ccnc2)cc1)C1CC1c1ccc(Cl)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +GYOLLZWNPZHCEI-UHFFFAOYSA-N O=C(c1ccc(NCCn2cncn2)cc1)C1CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AMDOXDXBHYTPFX-UHFFFAOYSA-N O=C(c1ccc(NCCn2cnc3ccccc32)cc1)C1CC1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XWNWIFOGVZLCJB-SFFTZAICSA-N NCCC[C@@H]1NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ALCSANFABHYHSM-WZSUTSOFSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 5.0 4.25 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MBWXGKOOKNRJKL-NVZDKZQZSA-N CC(C)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FFEFVBUGYIAQEH-DYTFMHKCSA-N CC(C)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BYHMTKRPBHNGOE-DEYRBKIKSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OLVAFNFKRJRJLY-HWZPGKADSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MMSXJLRQXWGJGV-DEYRBKIKSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MCGUXPXPXZFZGH-REOJUYDWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FAUXQWPFKRIUBG-IUMAMQADSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JDQALMXTWSBFQB-AKRWPHFWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XYVCOBGTHBMEER-VGXPVKQXSA-N NCCC[C@@H]1NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TUNQREUTQZFFOM-SAWFECHRSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JLHRWMQNCZQPSW-CJPFVTTHSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SLGUTHDIDCEYSR-NHFJDJAPSA-N Clc1ccc(S/C=C(\c2ccccc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LFPHFGDGQROLKC-ZTKZIYFRSA-N Cc1ccc(/C(=C\Sc2ccc(Cl)cc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(C)cc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VTQOHJHZVAWVFD-ZTKZIYFRSA-N COc1ccc(/C(=C\Sc2ccc(Cl)cc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(OC)cc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DFFVEVSKDACZHA-OVVQPSECSA-N Clc1ccc(S/C=C(\c2ccc(Cl)cc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OSFDMUSDTSTKAH-JWHWKPFMSA-N Clc1ccc(S/C=C(\c2ccc3ccccc3c2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccc4ccccc4c3)n2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RPKZXZGHRKQDCN-ZTKZIYFRSA-N Cc1ccc(S/C=C(\c2ccc(Cl)cc2)n2cc(Sc3ccc(C)cc3)c(-c3ccc(Cl)cc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VGVQMKYRUDNODF-NHFJDJAPSA-N Clc1ccc(/C(=C\Sc2ccccc2)n2cc(Sc3ccccc3)c(-c3ccc(Cl)cc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BNDTUQMTUGMMCU-HPNDGRJYSA-N C(\SC1CCCCC1)=C(\c1ccccc1)n1cc(SC2CCCCC2)c(-c2ccccc2)n1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +HCQYROMYOTXPJB-QUPMIFSKSA-N Cc1ccc(/C(=C\SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc(C)cc3)n2)cc1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ITBKOALBXZTTFK-QUPMIFSKSA-N COc1ccc(/C(=C\SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc(OC)cc3)n2)cc1 chembl_34 6.0 [] [] [] acid-fast +OWELUGBRLGOFCI-NHFJDJAPSA-N Clc1ccc(/C(=C\SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc(Cl)cc3)n2)cc1 chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RIOJTQSOWLHFBV-NHFJDJAPSA-N O=[N+]([O-])c1ccc(/C(=C\SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 chembl_34 6.0 acid-fast +RPKZXZGHRKQDCN-BRPDVVIDSA-N Cc1ccc(S/C=C(/c2ccc(Cl)cc2)n2cc(Sc3ccc(C)cc3)c(-c3ccc(Cl)cc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DFFVEVSKDACZHA-IMRQLAEWSA-N Clc1ccc(S/C=C(/c2ccc(Cl)cc2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OSFDMUSDTSTKAH-BGDIREAQSA-N Clc1ccc(S/C=C(/c2ccc3ccccc3c2)n2cc(Sc3ccc(Cl)cc3)c(-c3ccc4ccccc4c3)n2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BNDTUQMTUGMMCU-QYQHSDTDSA-N C(\SC1CCCCC1)=C(/c1ccccc1)n1cc(SC2CCCCC2)c(-c2ccccc2)n1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +HCQYROMYOTXPJB-IADYIPOJSA-N Cc1ccc(/C(=C/SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc(C)cc3)n2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ITBKOALBXZTTFK-IADYIPOJSA-N COc1ccc(/C(=C/SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc(OC)cc3)n2)cc1 chembl_34 5.0 [] [] [] acid-fast +RIOJTQSOWLHFBV-OOAXWGSJSA-N O=[N+]([O-])c1ccc(/C(=C/SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 chembl_34 6.0 acid-fast +BJCCZCBAOAEUMY-ZJHDOAGOSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O chembl_34, spark 5.5 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +KITFYJSEQIOMTC-ABEUIYJBSA-N NCC[C@@H](O)C(=O)N[C@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2OCCNCCc2ccccc2)[C@H]1O chembl_34, spark 4.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +GLULCKNILWSVSO-DLICUGEYSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2OCCNCCc2ccccc2)[C@H]1O chembl_34, spark 6.5 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QSDHWONKNMGKFZ-IPSVJSEDSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCCc3ccccc3)[C@@H](O[C@H]3[C@@H](O)[C@@H](N)C[C@@H](N)[C@H]3O[C@H]3O[C@H](CO)CC[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 6.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +AOBMFXAWMDQGSI-WXDFFHBBSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H]1O chembl_34, spark 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KEWBPXDTCLTDNZ-JUYNQKJRSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)CC[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +JAGJBFSUGVJBMP-JRXWSOMVSA-N O=c1oc2ccc(Br)cc2cc1-c1csc(N/N=C/c2c[nH]nc2-c2cc(Cl)sc2Cl)n1 chembl_34 6.0 6.0 [] [] [] gram-positive +PZDRTOFHYHWRIO-KTZMUZOWSA-N O=c1oc2ccccc2cc1-c1csc(N/N=C/c2c[nH]nc2-c2cc(Cl)sc2Cl)n1 chembl_34 6.0 6.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UYMHUZASLDAGBW-OXUBWTJQSA-N O=c1oc2ccc(Br)cc2cc1-c1csc(N/N=C/c2c[nH]nc2-c2ccc(Cl)cc2Cl)n1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AHSWQRNNHZMANV-NSKAYECMSA-N O=c1oc2ccccc2cc1-c1csc(N/N=C/c2c[nH]nc2-c2ccc(Cl)cc2Cl)n1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DXBBSWUHVXNHGG-TXNBCWFRSA-N Clc1ccc(-c2csc(N/N=C/c3c[nH]nc3-c3cc(Cl)sc3Cl)n2)c(Cl)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SEOVNJQTOIQENQ-YSURURNPSA-N CSc1ccc(-c2n[nH]cc2/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +SFIVEEADSZLGRO-ZNLRHDTNSA-N Clc1ccc(-c2csc(N/N=C/c3c[nH]nc3-c3ccc(Cl)cc3Cl)n2)c(Cl)c1 chembl_34 6.0 4.0 [] [] [] gram-positive +JRMUGUICVMPLSH-LZLYRXPVSA-N CN1C[C@H](C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC[C@H]21 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +IUEXTMRTZMMISL-JYBIWHBTSA-N O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2c3ccccc3OC[C@H]2N2CCC[C@H]12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +KDCQCGGUCBRGEZ-FPAYPSAMSA-N O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2c3ccccc3OC[C@H]2N2CSC[C@H]12 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +WNCQEANXQNHVMA-SDZTWWDVSA-N O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]2c3ccccc3OC[C@H]2N2Cc3ccccc3C[C@H]12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CGSBCTDTTNGMED-LMNJBCLMSA-N CN1C[C@@]2(CCc3ccccc3C2=O)[C@H]2c3ccccc3OC[C@H]21 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GZOQNDZMIUGKQE-WQJYWUQFSA-N O=C1c2ccccc2CC[C@]12[C@H]1c3ccccc3OC[C@H]1N1CCC[C@@H]12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CEQPJQOTFJKWPC-PBVWOCPUSA-N O=C1c2ccccc2CC[C@]12[C@H]1c3ccccc3OC[C@H]1N1CSC[C@@H]12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HBBBDJNLTBNRGH-DIFDANTBSA-N O=C1c2ccccc2CC[C@]12[C@H]1c3ccccc3OC[C@H]1N1Cc3ccccc3C[C@@H]12 chembl_34 5.0 5.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +OUMWDVAOCJPUEE-UHFFFAOYSA-N O=c1cc(CO)oc(C(c2ccccc2)c2c[nH]c3ccccc23)c1O chembl_34, spark 4.0 4.0 [] [] [] gram-positive +YVKNUGUOJXHCIU-UHFFFAOYSA-N COc1ccc(C(c2oc(CO)cc(=O)c2O)c2c[nH]c3ccccc23)cc1 chembl_34, spark 4.0 4.0 [] [] ['Polyketides'] gram-positive +IOTKLCGTBAFZNV-UHFFFAOYSA-N O=c1cc(CO)oc(C(c2cccc(Oc3ccccc3)c2)c2c[nH]c3ccccc23)c1O chembl_34, spark 4.0 4.0 [] [] [] gram-positive +SLJZVIKFMFLCON-UHFFFAOYSA-N COc1ccc(C(c2oc(CO)cc(=O)c2O)c2c(C)[nH]c3ccccc23)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +ZPEDTPOMEANAFH-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1C(c1cccc(Oc2ccccc2)c1)c1oc(CO)cc(=O)c1O chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SIBCJYCGIRWLEO-UHFFFAOYSA-N COc1cc(C(c2oc(CO)cc(=O)c2O)c2c(C)[nH]c3ccccc23)ccc1O chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +HWRSDMIKSQIJGV-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1C(c1ccc(Cl)cc1)c1oc(CO)cc(=O)c1O chembl_34, spark 4.0 5.0 [] ['Chromanes'] ['Polyketides'] gram-negative +KMKHDIBINRBYMI-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1C(c1ccc2ccccc2c1)c1oc(CO)cc(=O)c1O chembl_34, spark 4.0 4.0 [] [] ['Polyketides'] gram-positive +GTJKMRMVTFIUAD-UHFFFAOYSA-N COc1ccc(C(c2oc(CO)cc(=O)c2O)c2c[nH]c3ccc(Br)cc23)cc1 chembl_34, spark 5.0 4.0 [] [] ['Polyketides'] gram-positive +CSPQVDUZDZGQTF-UHFFFAOYSA-N COc1ccc(C(c2oc(CO)cc(=O)c2O)c2c[nH]c3ccc(Cl)cc23)cc1 chembl_34, spark 4.0 5.0 [] [] ['Polyketides'] gram-negative +YVRDZJXFGUDVKM-UHFFFAOYSA-N COc1ccc(C(c2oc(CO)cc(=O)c2O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +GIKYEEHYBMTAIM-UHFFFAOYSA-N CCC(c1oc(CO)cc(=O)c1O)c1c(-c2ccccc2)[nH]c2ccccc12 chembl_34, spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JYDCZKZXEGBDOI-UHFFFAOYSA-N O=c1cc(CO)oc(C(c2ccccc2O)c2c(-c3ccccc3)[nH]c3ccccc23)c1O chembl_34, spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RDLPVSKMFDYCOR-UEKVPHQBSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 chembl_34, spark 5.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SGEAEKAWKWZMNM-ATUAFHFQSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)C1(N)CCNCC1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)C1(N)CCNCC1)[C@@H](C)O)[C@@H](C)CC)C(N)=O chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BGJMKHPWCFXMOW-UHFFFAOYSA-N C=C(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QJWBDYBQSKYQKM-UHFFFAOYSA-N CCCOc1ccc2nc(N)sc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GBQACFCEZPKMTA-UHFFFAOYSA-N N#Cc1c(N)sc2c1CCCCC2 chembl_34 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +UJSSIVVJQQNBCO-UHFFFAOYSA-N CCC1CCc2c(sc(N)c2C#N)C1 chembl_34 4.0 acid-fast +CMJOQDLSCOMRQU-UHFFFAOYSA-N CCCC1CCc2c(sc(N)c2C#N)C1 chembl_34 4.0 acid-fast +DDTYZCRSUWTPDY-UHFFFAOYSA-N CCC1CCc2c(sc(N)c2C(N)=O)C1 chembl_34 4.0 [] [] [] acid-fast +GRAQHIIJRKEFBF-UHFFFAOYSA-N CCCC1CCc2c(sc(N)c2C(N)=O)C1 chembl_34 4.0 [] [] [] acid-fast +DAIKHDNSXMZDCU-FQTGFAPKSA-N CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 chembl_34, spark 4.0 4.5 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +XOXHILFPRYWFOD-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 chembl_34, spark 5.5 4.5 [] [] [] gram-positive +PVTHJAPFENJVNC-MHRBZPPQSA-N C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O chembl_34 3.0 4.0 ['Amino cyclitols', 'Aminosugars'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +NSFFHOGKXHRQEW-BEEVBQKTSA-N C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)C(C)NC(=O)[C@H]([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O chembl_34 7.5 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BSBSCJRAEMDCHC-FTERDKBNSA-N CC[C@H](C)[C@H]1C(=O)O[C@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N12 chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OCASEYRRLPLBRV-WMTFKKCMSA-N Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](Cc3ccccc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PTGYZCIQSJITEM-YLYXEPCBSA-N Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](Cc3ccc(O)cc3)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZYPAWMLEMHTFDH-GULBQKAISA-N CSCC[C@@H]1C(=O)O[C@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N12 chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MJZNHFLLLVVUBU-SZFQRYCKSA-N Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H]([C@H](C)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MJZNHFLLLVVUBU-BVCXIRGZSA-N Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@@H]([C@H](C)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YJZPHITXTBWGEN-RZGWVFEFSA-N Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@@H](CO)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BJZHTUKNMOGRCU-HHBGLFJASA-N Cc1cc(O)c2c(c1)[C@@H]1OC(=O)CN1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GYNMVHWDURGLEN-FKHGBPLUSA-N Cc1cc(O)c2c(c1)[C@@H]1NC(=O)C[C@@H](C(=O)O)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WJUCKDQZAWZICN-OTHGIPIRSA-N Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](CC(C)C)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YKPHLXGEPNYRPY-ZIUFDZNVSA-N CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VYEWZWBILJHHCU-OMQUDAQFSA-N CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@H](CC(O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CC(C)C)O[C@H](CO)[C@@H](N)[C@@H]1O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +YJZPHITXTBWGEN-KMYSFCLLSA-N Cc1cc(O)c2c(c1)[C@@H]1OC(=O)[C@H](CO)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FHEHIXJLCWUPCZ-UHFFFAOYSA-N C=CCc1ccc(O)c(O)c1 chembl_34 4.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +GKBCHFYFLZXKDV-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)cc1 chembl_34, spark 3.0 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HJBYFSJMSWNQDL-UHFFFAOYSA-N COc1ccc(Nc2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HUUNTESROWVRKH-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 chembl_34, spark 3.0 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XSOIFRROKCHHOF-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)cc1 chembl_34, spark 3.0 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NNUAIUBOQMKYOH-UHFFFAOYSA-N COc1ccc(Nc2nn3c(-c4ccc(S(=O)(=O)c5ccc(Br)cc5)cc4)nnc3s2)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UMPLKNHMZJECGM-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(-c4ccc(S(=O)(=O)c5ccc(Br)cc5)cc4)nnc3s2)cc1 chembl_34, spark 3.0 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UPDQNNGACXNRLP-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GMXZSFTZZRCGOG-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HXZKBSJDYXYLAV-UHFFFAOYSA-N COc1ccc(-c2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SNHRMDZSNORWKB-UHFFFAOYSA-N Nc1ccc(-c2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GQPRDJKBTAIEFW-UHFFFAOYSA-N NCc1ccc(-c2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 chembl_34, spark 3.0 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FXLOMJZUXOXUKK-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nnc3sc(-c4cc(O)c(O)c(O)c4)nn23)cc1 chembl_34, spark 3.5 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JLXMIUZDRZOWGM-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nnc3sc(-c4ccc(Cl)c(Br)c4)nn23)cc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DUQPNSYDXWMHAP-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +TZAGYVBYPCYDLE-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)cc1 chembl_34, spark 4.0 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VFVSTWVDIDCLTK-UHFFFAOYSA-N COc1ccc(-c2nn3c(-c4ccc(S(=O)(=O)c5ccc(Br)cc5)cc4)nnc3s2)cc1 chembl_34, spark 3.5 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CUAOZCNLXJPDIC-UHFFFAOYSA-N Nc1ccc(-c2nn3c(-c4ccc(S(=O)(=O)c5ccc(Br)cc5)cc4)nnc3s2)cc1 chembl_34, spark 3.5 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JXORYCCMMGMVBZ-UHFFFAOYSA-N NCc1ccc(-c2nn3c(-c4ccc(S(=O)(=O)c5ccc(Br)cc5)cc4)nnc3s2)cc1 chembl_34, spark 3.0 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VSOCAFNSVQLFCL-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(-c4cc(O)c(O)c(O)c4)nn23)cc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BTRDRDXXUFIMSS-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(-c4ccc(Cl)c(Br)c4)nn23)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SIUZQOSRDCYVNN-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nnc3sc(O)nn23)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XRHFEXJBFQYXBR-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc3sc(O)nn23)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YQQUELPRGWBBPH-UHFFFAOYSA-L CCCCCc1cccc[n+]1CCCCCCCCCCCC[n+]1ccccc1CCCCC.[Cl-].[Cl-] chembl_34 6.0 fungi +PTVBVXUNIVYWSH-UHFFFAOYSA-L CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)c(C)c2)cc1C.[Cl-].[Cl-] chembl_34 6.0 fungi +YGHDQZCEEBAQEF-UHFFFAOYSA-L CCCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCCC)cc2)cc1.[Cl-].[Cl-] chembl_34 4.0 6.0 fungi +DLYAQWUSRBFQAZ-UHFFFAOYSA-L C=CCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCC=C)cc2)cc1.[Cl-].[Cl-] chembl_34 6.0 fungi +HRCKFDZXNDOBPZ-UHFFFAOYSA-L CC(C)(C)CCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCC(C)(C)C)cc2)cc1.[Cl-].[Cl-] chembl_34 5.0 fungi +MGUHTZAOYDDCSS-UHFFFAOYSA-L [Cl-].[Cl-].c1ccc(CCCc2cc[n+](CCCCCCCCCCCC[n+]3ccc(CCCc4ccccc4)cc3)cc2)cc1 chembl_34 5.5 fungi +CUQFEUQWRZJIAM-UHFFFAOYSA-L CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)c(CCCCC)c2)cc1CCCCC.[Cl-].[Cl-] chembl_34 5.0 6.0 fungi +YOGGZLWMZHDOQP-XSFVSMFZSA-N CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2c1OC(C)(C)C=C2 chembl_34 5.0 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +YYYXTPLPLGBZQD-CJLVFECKSA-N CCCCCC(=O)c1c(O)c(CC2=C(O)C(C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2c1OC(C)(C)C=C2 chembl_34 5.0 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +UKQRDKMWMFEWPI-KOEQRZSOSA-N CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2c1OC(C)(CCC=C(C)C)C=C2 chembl_34 4.0 4.0 ['Dimeric phloroglucinols', 'Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids', 'Phloroglucinols'] ['Polyketides'] gram-positive +DPDVRLNGFWFYRI-LTGZKZEYSA-N CCCC(=O)c1c(O)c(CC=C(C)C)c(O)c(CC2=C(O)C(C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O chembl_34 4.0 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +YSQMAFQGVXTTLL-ICRKYIHISA-N CCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC2=C(O)C(C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O chembl_34 4.0 4.0 [] ['Meroterpenoids', 'Phloroglucinols'] ['Polyketides', 'Terpenoids'] gram-positive +HEQHKIYIPQMWBL-XSFVSMFZSA-N CCCC(=O)c1c(O)c2c(c(CC3=C(O)C(C)(C/C=C(\C)CCC=C(C)C)C(O)=C(C(C)=O)C3=O)c1O)OC(C)(C)C=C2 chembl_34 4.0 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +MQXSFKDREZHOCB-UHFFFAOYSA-L CC(C)CCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCC(C)C)cc2)cc1.[Cl-].[Cl-] chembl_34 6.0 fungi +AYMRLTZYILAWAC-UHFFFAOYSA-L CCCCC(CCCC)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(CCCC)CCCC)c(C)c2)cc1C.[Cl-].[Cl-] chembl_34 4.0 5.0 fungi +BNVZBLFDBSZWJL-UITAMQMPSA-N O=C(O)CN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S chembl_34 4.0 gram-positive +WMQLRTQCDXAEPQ-UITAMQMPSA-N O=C(O)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S chembl_34 4.0 gram-positive +MIKAHYVSSIAFAM-WTKPLQERSA-N O=C(O)CN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +APTKIIOGHPGTKT-GDNBJRDFSA-N CC(C)C(C(=O)O)N1C(=O)/C(=C/c2cccc3ccccc23)SC1=S chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VJZKEKLLAISPQJ-WZUFQYTHSA-N CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GVWMZTLFUNPRTG-SDQBBNPISA-N CCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S chembl_34 5.0 [] [] [] gram-positive +PMTHWVOGJJQAIP-XGICHPGQSA-N CCSCC(C(=O)O)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QTZKGAGNGPTZCE-MLPAPPSSSA-N CC(C)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S chembl_34 5.0 [] [] [] gram-positive +RBOAQQXBDLTPHZ-SXGWCWSVSA-N O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IFEXFWPCHBOSRU-POHAHGRESA-N COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +JSOGWGYVQYGXMT-GHXNOFRVSA-N O=C(O)CN1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GCLNYGZZHZVKTK-KXBBGWRGSA-N O=C(O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NJNBOILPWXEYGR-GDNBJRDFSA-N O=C(O)CN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FHLRNSGEEVLDKL-TWGQIWQCSA-N O=C(O)CN1C(=O)/C(=C/C2CCCCC2)SC1=S chembl_34 5.0 [] [] [] gram-positive +BIUFBZZZQKVFRJ-WJDWOHSUSA-N O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S chembl_34 4.0 gram-positive +QVAGBUNBQXQSAZ-SXGWCWSVSA-N O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NGZSGAQUSTWNGW-JWGURIENSA-N O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KGXHVHSLPHBMDE-XFFZJAGNSA-N CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DOTHHFGGTSRPGO-XFFZJAGNSA-N CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NYFNZROPRHZBME-WMZJFQQLSA-N CC(C(=O)O)N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HVDGTKDGKGGPLS-KTGMQQNDSA-N O=C(c1cccs1)[C@H]1[C@H](c2ccccc2)C2CCCN2[C@]12C(=O)Nc1ccccc12 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WWAWDEKLBQPWBE-KTGMQQNDSA-N O=C(c1cccs1)[C@H]1[C@H](c2ccc(Cl)cc2)C2CCCN2[C@]12C(=O)Nc1ccccc12 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FUBPHSRCDWKBAW-VMGYSJFRSA-N Cc1ccc([C@@H]2C3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 chembl_34 4.5 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PAOSFSJYLIWVMJ-KTGMQQNDSA-N O=C(c1cccs1)[C@H]1[C@H](c2ccc(F)cc2)C2CCCN2[C@]12C(=O)Nc1ccccc12 chembl_34 5.0 4.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RAXSTVWQMZFMTA-KTGMQQNDSA-N O=C(c1cccs1)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2CCCN2[C@]12C(=O)Nc1ccccc12 chembl_34 4.0 4.0 4.0 fungi +QAHDOYYYEPTCHP-KTGMQQNDSA-N O=C(c1cccs1)[C@H]1[C@H](c2cccc(Br)c2)C2CCCN2[C@]12C(=O)Nc1ccccc12 chembl_34 5.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CVTVTEXQTKRVEO-MCTKDINQSA-N CN(C)c1ccc([C@@H]2C3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AJTNQWYDVXRPPP-VMGYSJFRSA-N COc1ccc([C@@H]2C3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 chembl_34 4.5 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NBMIKFXXSCAVRX-UHFFFAOYSA-N CCc1cc(O)nc(N2NC(C)=CC2NC(=O)c2ccccc2F)n1 chembl_34 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NWVPRCCGEJGFLF-UHFFFAOYSA-N CCc1cc(O)nc(N2NC(C)=CC2NC(=O)c2ccccc2Cl)n1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] acid-fast +UBWAITCGAXTXBG-UHFFFAOYSA-N CCCc1cc(O)nc(N2NC(C)=CC2NC(=O)c2ccccc2)n1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] acid-fast +NBPNHMVYEUOEKL-UHFFFAOYSA-N CCCc1cc(O)nc(N2NC(C)=CC2NC(=O)c2ccccc2F)n1 chembl_34 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HUBQUXNJBHOMAK-UHFFFAOYSA-N CCCc1cc(O)nc(N2NC(C)=CC2NC(=O)c2ccccc2Cl)n1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] acid-fast +CKJOBGAAKWHTJW-UHFFFAOYSA-N CCCc1cc(O)nc(N2NC(C)=CC2NC(=O)c2cccs2)n1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] acid-fast +WFMRAMFDNLVZLS-UHFFFAOYSA-N CC1=CC(NC(=O)C(C)Oc2ccccc2)N(c2nc(C)c(C)c(O)n2)N1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] acid-fast +IMNCQZJEAZBTLA-UHFFFAOYSA-N CCc1c(C)nc(N2NC(C)=CC2NC(=O)c2ccccc2I)nc1O chembl_34 6.0 7.0 [] [] ['Alkaloids'] acid-fast +OKINFOMFVDKYKB-UHFFFAOYSA-N Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YIFKRHHVNYGEPG-UHFFFAOYSA-N Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c1C chembl_34 5.0 [] [] [] gram-positive +JPONBNWNHDAQOF-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZJOYGJFEYZOUED-UHFFFAOYSA-N CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UJSHYSHABXOMEI-UHFFFAOYSA-N CCC1Sc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2NC1=O chembl_34 5.0 [] [] [] gram-positive +JNNDCLAZKCNPET-UHFFFAOYSA-N CCC1Sc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2NC1=O chembl_34 5.0 [] [] [] gram-positive +NOFYCUMXUBVLRZ-UHFFFAOYSA-N CCC1Sc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2NC1=O chembl_34 4.0 [] [] [] gram-positive +SYDYILPCGVKVDA-UHFFFAOYSA-N CCOc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)S2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XYGJGOKPPOFRPG-UHFFFAOYSA-N CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(C)CC(=O)S2 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JYFRKAPAUUNCJR-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NCC(C)C(=O)S3)c(C)c1 chembl_34 6.0 [] [] [] gram-positive +QQPUIQWGLWVKFA-UHFFFAOYSA-N CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)NCC(C)C(=O)S2 chembl_34 6.0 [] [] [] gram-positive +ZQUWJYMKXDFQKZ-UHFFFAOYSA-N Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NCC(C)C(=O)S3)c1 chembl_34 5.0 [] [] [] gram-positive +UGZLJTSVUVWMNC-UHFFFAOYSA-N Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NCC(C)C(=O)S3)c(Br)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MNPOXVZMRSDIJD-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)cc1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QDLNCDXRGPFFTQ-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1 chembl_34 7.0 [] [] [] gram-positive +JJTDABKGTRPCPL-UHFFFAOYSA-N O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O chembl_34 6.5 5.0 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +YVVILFKWXBZXAA-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1)c1cc(Br)cc(Br)c1O chembl_34 6.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IACFWPGNIZWEIQ-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1Cl)c1cc(Br)cc(Br)c1O chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +LTAXAERGMAITMI-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)cc(Cl)c1O chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +NOBGQGXPNOIMQT-UHFFFAOYSA-N O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O chembl_34 6.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SJICCMSSBADYFL-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cc(Br)cc(Br)c1O chembl_34 6.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FWHXCBMHSNBTOS-UHFFFAOYSA-N O=C(Nc1cc(Cl)cc(C(=O)c2ccc(Cl)cc2)c1Cl)c1cc(Br)cc(Br)c1O chembl_34 5.5 5.0 6.0 [] [] ['Alkaloids'] acid-fast +VDHHAJGGNVRIMT-UHFFFAOYSA-N O=C(Nc1cc(Cl)cc(C(=O)c2ccccc2)c1Cl)c1cc(Br)cc(Br)c1O chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +SSNPQQQVTWTTPX-UHFFFAOYSA-N O=C(Nc1cc(Cl)cc(C(=O)c2ccc(Cl)cc2)c1Cl)c1cc(Cl)cc(Br)c1O chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +SBUNWTUXZOCIGZ-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(Br)cc(Br)c1O chembl_34 6.5 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OIIXBWRPTLAVNR-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1cc(NC(=O)c2cc(Cl)cc(Br)c2O)c(Cl)cc1Cl chembl_34 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +FVIAMHRWMGVQOY-UHFFFAOYSA-N O=C(c1ccccc1)c1cc(NC(=O)c2cc(Br)cc(Br)c2O)ccc1Cl chembl_34 6.0 5.0 6.0 [] [] [] gram-positive +CHGOXMXMSGRJLZ-UHFFFAOYSA-N CCCc1ccc(C)c(Oc2ccc(Cl)cc2NC(=O)c2cc(Cl)cc(Br)c2O)c1 chembl_34 7.0 5.0 6.0 [] [] [] gram-positive +ASYHJCPZWQIFAK-UHFFFAOYSA-N NC(=O)c1oc2ccccc2c1NC(=O)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 4.0 6.0 gram-positive +MNAIBLICVQWZRE-UHFFFAOYSA-N CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(C)=O)C2 chembl_34 6.0 4.0 6.0 gram-positive +QIUQCVNDQHVRKP-UHFFFAOYSA-N COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CC(C)(C)NC2(C)C chembl_34 6.0 4.0 6.0 gram-positive +HLKLMDNHTFDHQC-UHFFFAOYSA-N NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 4.0 6.0 gram-positive +ARHMEUBAQJGPKA-UHFFFAOYSA-N CNC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 4.0 6.0 gram-positive +RLWHYLRJFAHRSF-UHFFFAOYSA-N CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2s1 chembl_34 6.0 4.0 6.0 gram-positive +GRDHSWVANLMGQQ-UHFFFAOYSA-N O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 4.0 6.0 gram-positive +HRZSSHAYTLBRJB-UHFFFAOYSA-N COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 4.0 6.0 gram-positive +SWLQAKOUPZETBK-UHFFFAOYSA-N O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 4.0 6.0 gram-positive +CAFKPJYCMCGJFJ-UHFFFAOYSA-N O=C(Nc1cccc(C2=Nc3ccccc3C2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 4.0 6.0 gram-positive +HXKDQDBDXUTJIM-UHFFFAOYSA-N CCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1 chembl_34 5.0 4.0 6.0 acid-fast +BUIYLMJMPKHXTP-UHFFFAOYSA-N O=C(Nc1cccc2cccnc12)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 4.0 6.0 gram-positive +WRJBAMYXNRUTBW-UHFFFAOYSA-N CN1C(=O)c2ccccc2Sc2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc21 chembl_34 6.0 4.0 6.0 gram-positive +XETUPRUSICSEJT-UHFFFAOYSA-N O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 4.0 6.0 gram-positive +CTRXVTSQAGACKW-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])o1 chembl_34, spark 5.5 4.0 6.0 acid-fast +KCSCYIVJVSRGFZ-UHFFFAOYSA-N O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 4.0 6.0 gram-positive +VVXPTXZBZATYJX-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 4.0 6.0 gram-positive +CLWLYALISAAAPE-ALCCZGGFSA-N CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])o2)SC1=S chembl_34 6.5 5.5 6.0 gram-positive +OVLKACDWJNGFOC-YVMONPNESA-N CC(C)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])o2)SC1=S chembl_34 6.0 5.5 6.0 gram-positive +SBNIQRGKIQSRPT-SOFGYWHQSA-N Cn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O chembl_34 6.0 5.5 6.0 gram-positive +PPWMMWQBJRDQFH-SOFGYWHQSA-N O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1CCCO chembl_34 6.0 5.5 6.0 gram-positive +FFUICBYFZGGTEH-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cccc(C(F)(F)F)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +ILZCONAUKKEQGI-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc(Cl)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +OHNJYFGOXDBGQL-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc(Br)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +AFCDUJHJWVOHTF-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc(C(F)(F)F)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +ZBHUCEVJOSCQTF-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(C(F)(F)F)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +ZIXLJWMWCSUVBF-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1cccc(F)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +PCCWSRLUVPCMIP-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1cccc(C(F)(F)F)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +AJJHBUGGLDGQCQ-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(Cl)c1 chembl_34 7.0 6.0 [] [] [] gram-positive +UNCREAPQRRJYIG-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(Br)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +SIRUSEFDYYHMSW-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccc(Br)c2)o1)c1ccc(F)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +BCWYIHFGELERGX-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(C(F)(F)F)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +FRHAVKQRJVJTJF-UHFFFAOYSA-N CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] acid-fast +GBIIBNOFRIZKOG-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccccc2Cl)o1)c1nc2ccccc2s1 chembl_34 6.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LXLXQJQVPCNMJK-UHFFFAOYSA-N Cc1ccc(-c2nnc(NC(=O)c3nc4ccccc4s3)o2)c(C)c1 chembl_34 6.0 6.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +VLANCYUXBCHMTM-UHFFFAOYSA-N CSc1ccccc1-c1nnc(NC(=O)c2nc3ccccc3s2)o1 chembl_34 6.0 6.0 [] [] [] gram-positive +MMTUNVQFGGDXBS-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)s1 chembl_34 6.0 6.0 [] [] [] gram-positive +WQRLMRYCRGTIFM-UHFFFAOYSA-N Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12 chembl_34 6.0 6.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OSRCCNLXZTZCJJ-UHFFFAOYSA-N Cc1ccc(-c2coc3c(C)c4oc(=O)c(CCC(=O)O)c(C)c4cc23)cc1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XZBVNZSCZGJTMA-UHFFFAOYSA-N Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UIWDQXWMFKAHRL-UHFFFAOYSA-N Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.0 6.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LOUFPKWYPZGJBT-UHFFFAOYSA-N COc1cccc(-c2coc3c(C)c4oc(=O)c(CCC(=O)O)c(C)c4cc23)c1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XADCFPJNKGWCGM-UHFFFAOYSA-N Cc1c(CC(=O)NCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.0 6.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GUKIGDKWWYZUDY-FQEVSTJZSA-N CSC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O)C(=O)O chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BDYGEDWPWTXLIW-ZDUSSCGKSA-N Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.5 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ALNYIBJJLCTJGH-UHFFFAOYSA-N CCC(NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O)C(=O)O chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MLPCEGZRKGNKTO-UHFFFAOYSA-N CCCC(NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O)C(=O)O chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HCVJTPGPAUQTBA-JOCHJYFZSA-N Cc1c(CC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SBXNUUFQPCEKRU-ZLOXQWCVSA-N CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(Cl)cc4)coc3c(C)c2oc1=O)C(=O)O chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JNLBYUNHBLDKLE-RUZDIDTESA-N Cc1c(CC(=O)N[C@@H](C(=O)O)c2ccccc2)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +POWVSHRRZOGRCN-NRFANRHFSA-N Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FBIZAXMSCNNJLC-UHFFFAOYSA-N Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.0 6.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FBMQPUJEKPLAPW-UHFFFAOYSA-N Cc1c(CC(=O)NCCCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.0 6.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AKQCCBGXRNNPLS-NRFANRHFSA-N Cc1c(CC(=O)N2CCC[C@H]2C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 7.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BIVXZCHAGHCYOR-NRFANRHFSA-N Cc1c(CC(=O)N2CCC[C@H]2C(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MPFXUYGEEAHFHM-UHFFFAOYSA-N Cc1c(CC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FKJUQAXEVYGQLX-UHFFFAOYSA-N Cc1c(CC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IISLWGYVEPSRCK-UHFFFAOYSA-N Cc1c(CC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PEIPOAQLICPDIT-UHFFFAOYSA-N O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1 chembl_34 6.0 5.0 gram-positive +SDPCQGWBQZKBTB-UHFFFAOYSA-N Cc1ccc(N2C(=O)c3ccc([N+](=O)[O-])c4c([N+](=O)[O-])ccc(c34)C2=O)cc1 chembl_34 6.0 5.0 gram-positive +QPFMMPZQICEPSS-UHFFFAOYSA-N O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc12 chembl_34 6.0 5.0 gram-positive +OJXNUHVCJNIBAZ-UHFFFAOYSA-N O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(O)cc1 chembl_34 6.0 5.0 gram-positive +TVHDESIYRCFAEA-UHFFFAOYSA-N COc1ccccc1N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O chembl_34 6.0 5.0 gram-positive +SBCXBWFASPSGNS-UHFFFAOYSA-N O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1Nc1ccc(Cl)cc1 chembl_34 6.0 5.0 gram-positive +OLWCCEKHQIYEHU-UHFFFAOYSA-N O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1Cc1cccnc1 chembl_34 5.0 5.0 gram-positive +JJBGBDXTXPCKJE-RMKNXTFCSA-N O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(C/C=C/c2ccccc2)CC1 chembl_34 6.0 5.0 [] [] [] gram-positive +RTWCXCDLDYNSLO-UHFFFAOYSA-N O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CCc2ccccc2)CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BAYTYZLFMKIUOB-UHFFFAOYSA-N O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(Br)cc(Br)c1O chembl_34 5.5 5.0 6.0 [] [] [] acid-fast +XJPUIXNWFNHUPM-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(C(=O)c2ccc(Cl)cc2)c1)c1cc(Cl)ccc1O chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +WQCUPNFAUQDVHR-UHFFFAOYSA-N Cc1ccc(C(=O)c2cc(NC(=O)c3cc(I)cc(I)c3O)ccc2Cl)cc1 chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +MQDXJDFUBJJHIB-UHFFFAOYSA-N O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl)c1cc(Cl)ccc1O chembl_34 4.5 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FYEYHDOOAYIROF-UHFFFAOYSA-N O=C(Nc1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl)c1cc(I)cc(I)c1O chembl_34 5.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CGARJJCHMHZZNO-UHFFFAOYSA-N O=C(c1ccc(NC(=O)c2cc(Br)cc(Br)c2O)c(Cl)c1)c1cccs1 chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +ZKIYJUYJMILJGK-UHFFFAOYSA-N Cc1ccc(C(C)C)c(Oc2ccccc2NC(=O)c2cc(Br)cc(Br)c2O)c1 chembl_34 5.5 5.0 6.0 [] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +HAOZATDJHLNEBZ-UHFFFAOYSA-N Cc1ccc(C(C)C)cc1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)ccc1O chembl_34 6.0 5.0 6.0 [] [] [] gram-positive +LVXLOVNBYZYMEW-UHFFFAOYSA-N Cc1ccc(C(C)C)cc1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Br)c1O chembl_34 6.0 5.0 6.0 [] [] [] gram-positive +KWWKOJDMVGWSGT-UHFFFAOYSA-N Cc1ccc(C(C)C)c(Oc2ccc(Cl)cc2NC(=O)c2cc(I)cc(I)c2O)c1 chembl_34 5.5 5.0 6.0 [] [] [] acid-fast +OUERYRXNHLOGKB-UHFFFAOYSA-N Cc1ccc(C(C)C)c(Oc2ccc(Cl)cc2NC(=O)c2cc(Cl)cc(Cl)c2O)c1 chembl_34 6.5 5.0 6.0 [] [] [] gram-positive +OVHNRTXDZSQCJF-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1Oc1ccc(Br)c2ccccc12)c1cc(Cl)cc(I)c1O chembl_34 5.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LRFNYVJZVSWRBD-UHFFFAOYSA-N O=C(Nc1ccc(Oc2cc3ccccc3cc2Cl)c(Cl)c1)c1cc(Br)cc(Br)c1O chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +SYYJGFHVZLVAAR-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)c2ccccc12)c1cc(Cl)cc(Br)c1O chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +YDUPDZNRJUUQNE-UHFFFAOYSA-N O=C(Nc1ccc(Oc2cc3ccccc3cc2Cl)c(Cl)c1)c1cc(Cl)cc(I)c1O chembl_34 5.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PTIXJNCZRFOXHN-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)c2ccccc12)c1cc(I)cc(I)c1O chembl_34 5.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BNCXECISNXKDIQ-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccc(Br)c3ccccc23)c(Cl)c1)c1cc(Br)cc(Br)c1O chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +DPCYVTLHSJTHTE-UHFFFAOYSA-N O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +UCJFVBFMCZLJSC-UHFFFAOYSA-N O=C(Nc1ccc(S(=O)(=O)c2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +YRBPUSAZSOXBMT-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(I)cc(I)c1O chembl_34 5.0 5.0 6.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] acid-fast +LOAYREZAOJSDMO-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1Oc1cccc2c(Br)cccc12)c1cc(Cl)cc(Br)c1O chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +HTAXJAXYMIQYCT-UHFFFAOYSA-N O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O chembl_34, spark 5.5 5.0 6.0 [] [] [] acid-fast +FWMPROYARROAKG-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccc(Cl)c3cccnc23)c(Br)c1)c1cc(Br)cc(Br)c1O chembl_34 4.5 5.0 6.0 [] [] ['Alkaloids'] acid-fast +OHCFSRNCVPBIST-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccc(Cl)c3cccnc23)c(Cl)c1)c1cc(Br)cc(Br)c1O chembl_34 4.5 5.0 6.0 [] [] ['Alkaloids'] acid-fast +JQTVADHPYHXVJZ-UHFFFAOYSA-N Cc1ccc(C)c(C(=O)c2cc(NC(=O)c3cc(Br)cc(Br)c3O)ccc2Oc2ccc(Cl)cc2)c1 chembl_34 4.5 5.0 6.0 [] [] [] acid-fast +DZURRQUQONLHJH-QASZCPKBSA-N C1=N\n2c(nnc2-c2cccnc2)SCCCCSc2nnc(-c3cccnc3)n2/N=C\c2ccccc2OCCCCOc2ccccc2/1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PKNKUPUCIRKJTD-LYZYYCFWSA-N OC(COc1ccccc1/C=N\n1c(-c2cccnc2)n[nH]c1=S)COc1ccccc1/C=N\n1c(-c2cccnc2)n[nH]c1=S chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JTPNQINDKZSBSB-UHFFFAOYSA-N Cc1ccc(C(=O)c2cc(Cl)cc(NC(=O)c3cc(Br)cc(Br)c3O)c2Cl)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] acid-fast +UIQRZGLZDWPCJR-UHFFFAOYSA-N CCc1ccc2oc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])o4)c3)nc2c1 chembl_34 7.0 4.0 gram-positive +UAZXHXMPPCWRMW-UHFFFAOYSA-N CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc([N+](=O)[O-])o3)ccc2n1 chembl_34 6.5 4.0 6.0 gram-positive +ZTSOCMPHOSIHFE-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1cc(NC(=O)c2cc(I)cc(I)c2O)ccc1Cl chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +SPGMVQQDJWGRTE-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1ccc(NC(=O)c2cc(Br)cc(Br)c2O)cc1Cl chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +RYVRJPRBOQWFKD-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1cc(NC(=O)c2cc(Br)cc(Br)c2O)ccc1Br chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SILILJCSSRGVLK-UHFFFAOYSA-N Cc1ccc(C(C)C)c(Oc2ccccc2NC(=O)c2cc(I)cc(I)c2O)c1 chembl_34 5.0 [] [] [] gram-negative +ISZUGKTVSSHHID-UHFFFAOYSA-N Cc1ccc(C(C)C)c(Oc2cc(Cl)ccc2NC(=O)c2cc(Br)cc(Br)c2O)c1 chembl_34 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +LXHTXRZCFIWDPF-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)c(NC(=O)c2cc(I)cc(I)c2O)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ORWIEYZGGYAKKI-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(Br)cc(Br)c1O chembl_34 5.0 6.0 [] [] [] acid-fast +QJKFQCJPHIGNEM-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(Cl)cc(Br)c1O chembl_34 5.0 6.0 [] [] [] acid-fast +XVMVGCGRZAZPIF-QOYIRNJZSA-N CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@@H]4[C@](C(=O)O)(C[C@@H](O)[C@H](O)[C@@]4(C)C(=O)O)C3=CC[C@@]21C chembl_34 5.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +SRISGDSAKDOBSG-WYMLVPIESA-N COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccccc2)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WZIPQLVDKMAQHQ-NTUHNPAUSA-N COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccc(Cl)cc2)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GKWZEZZYIJWJLJ-GXDHUFHOSA-N COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccc(C)cc2)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BBZXWJHUTRSUDN-ACCUITESSA-N COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(-c2ccccc2O)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GFYTUFUMEAHIND-WYMLVPIESA-N COc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1nnc(COc2ccccc2)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VWABHMNLYUOSIZ-RIYZIHGNSA-N COc1ccc(C(=O)/C=C/c2ccc(OCc3nnc(-c4ccccc4)o3)c(OC)c2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AACQZLLLHOQKFY-QLKAYGNNSA-N COc1ccc(C(=O)/C=C/c2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)c(OC)c2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PFIIHUOYXJXFFB-MKMNVTDBSA-N COc1ccc(C(=O)/C=C/c2ccc(OCc3nnc(-c4ccc(C)cc4)o3)c(OC)c2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DMGXJZRBDNCUMN-NTUHNPAUSA-N COc1ccc(C(=O)/C=C/c2ccc(OCc3nnc(-c4ccccc4O)o3)c(OC)c2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XCSDIFNNSSFFME-RIYZIHGNSA-N COc1ccc(C(=O)/C=C/c2ccc(OCc3nnc(COc4ccccc4)o3)c(OC)c2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +TWFQRLIPFCVDFO-NTUHNPAUSA-N COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccccc2)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OFGWAYGJLDJWMQ-SWGQDTFXSA-N COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccc(Cl)cc2)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MAJZPAJLCFZVPG-SWGQDTFXSA-N COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 chembl_34, spark 5.0 4.25 5.0 fungi +KLXIWLMHFIHGCI-WLRTZDKTSA-N COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccc(C)cc2)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OYSCMDWEAIAVHU-WUXMJOGZSA-N COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccccc2O)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MRVZFYHYBDSXBV-NTUHNPAUSA-N COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(COc2ccccc2)o1 chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CVRFMLBEOWBFQU-UHFFFAOYSA-N CCCCN(CCCC)CCOc1ccc(C(O)C2CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NDTMFJSYVVHONF-UHFFFAOYSA-N COc1cc(COc2ccc(C(O)C3CC3)cc2)ccc1OCCN1CCCCC1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CJEPFNLIKIFUAP-UHFFFAOYSA-N COc1cc(COc2ccc(C(O)C3CC3)cc2)ccc1OCCN1CCOCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FICIWTWETURXSI-UHFFFAOYSA-N COc1cc(COc2ccc(C(=O)C3CC3)cc2)ccc1OCCN1CCOCC1 chembl_34 5.0 [] [] [] acid-fast +SXLMMGJWKSFVCX-UHFFFAOYSA-N OC(c1ccc(OCc2cccc(OCCN3CCCCC3)c2)cc1)C1CC1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RPYQIVJOIJJUHQ-UHFFFAOYSA-N O=C(c1ccc(OCc2cccc(OCCN3CCCCC3)c2)cc1)C1CC1 chembl_34 5.0 [] [] [] acid-fast +NHTHTFWOVUTWLQ-UHFFFAOYSA-N CC(C)N(CCOc1ccc(COc2ccc(C(O)C3CC3)cc2)cc1)C(C)C chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +RKETXUMSLQSCRV-UHFFFAOYSA-N CN(C)CCOc1ccc(COc2ccc(C(O)C3CC3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KBZTXIHJJWJRPI-UHFFFAOYSA-N OC(c1ccc(OCc2ccc(OCCN3CCCCC3)cc2)cc1)C1CC1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +XWOKQHRQUKECOH-UHFFFAOYSA-N OC(c1ccc(OCc2ccc(OCCN3CCOCC3)cc2)cc1)C1CC1 chembl_34 6.0 [] [] [] acid-fast +HTSKBCGMZJQQLZ-UHFFFAOYSA-N CC(C)N(CCOc1ccc(COc2ccc(C(=O)C3CC3)cc2)cc1)C(C)C chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +KYORSCLBEREJPK-UHFFFAOYSA-N O=C(c1ccc(OCc2ccc(OCCN3CCCCC3)cc2)cc1)C1CC1 chembl_34 5.0 [] [] [] acid-fast +RKURQDRDQBKKTG-UHFFFAOYSA-N O=C(c1ccc(OCc2ccc(OCCN3CCOCC3)cc2)cc1)C1CC1 chembl_34 5.0 [] [] [] acid-fast +PJCBQWKLSMUBHK-UHFFFAOYSA-N OC(c1ccc(OCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cc1)C1CC1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OQVFDAHOGPRUCV-UHFFFAOYSA-N COc1cc(COc2ccc(C(O)C3CC3)cc2)cc(OC)c1OC chembl_34 5.0 [] [] [] acid-fast +CIKWKCMDJHCXKF-UHFFFAOYSA-N O=[N+]([O-])c1cccc(COc2ccc(C(O)C3CC3)cc2)c1 chembl_34 5.0 acid-fast +KVUYAESDASPXAX-UHFFFAOYSA-N OC(c1ccc(OCc2ccc(Br)cc2)cc1)C1CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JYGMIDFZSVLHAQ-UHFFFAOYSA-N OC(c1ccc(OCc2ccc(OCc3ccccc3)cc2)cc1)C1CC1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IVSVURRADAWCBU-UHFFFAOYSA-N OC(c1ccc(OCc2cccc(Br)c2)cc1)C1CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LPAQCQGXTANPFB-UHFFFAOYSA-N OC(c1ccc(OCc2ccc(Oc3cccnc3)cc2)cc1)C1CC1 chembl_34 6.0 [] [] [] acid-fast +XFHJCIITKHDRKM-UHFFFAOYSA-N O=C(c1ccc(OCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)cc1)C1CC1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JXLBCEUKCCZUPC-UHFFFAOYSA-N O=C(c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1)C1CC1 chembl_34 5.0 acid-fast +GZYLQHSTTUCXFT-UHFFFAOYSA-N O=C(c1ccc(OCc2ccc(Br)cc2)cc1)C1CC1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LREAOYDVENOPRP-UHFFFAOYSA-N O=C(c1ccc(OCc2ccc(OCc3ccccc3)cc2)cc1)C1CC1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NRTYRVBNWDHAEU-UHFFFAOYSA-N O=C(c1ccc(OCc2cccc(Br)c2)cc1)C1CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AFXXCPQTMPJAJW-UHFFFAOYSA-N c1ccc(-c2nn(-c3ccccc3)cc2C2=NCCS2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DMNQSGCGWIITHV-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2=NCCS2)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +IWAKNHOQEDEBPZ-UHFFFAOYSA-N O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccc(F)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RUMVFXVYQUEURX-ATNAJCNCSA-N O=C(O)[C@@H]1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +QQGIACMPSDVFRS-KKFHFHRHSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2N[C@H](C(=O)O)CS2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MQZMOJGPULPIFR-UCFFOFKASA-N NC(=O)[C@@H]1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OGIHLRJSKZUSKH-DIMJTDRSSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2N[C@H](C(N)=O)CS2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RJMCYNLDMAFQAC-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2SCC(=O)N2Cc2ccc(F)cc2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DFCOQPGQINZFIY-BYYGLCNFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C12C=NNC2 chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +XEGUTQYCEAGWNF-WEUMOXCGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C12C=NNC2C chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AEHMGHZFYICHCR-VMPITWQZSA-N O=Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PUXSXUQWWNQJJX-GGNBMFIYSA-N Cc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZMYWHFYPECDARO-NTPQCHGPSA-N Cc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)c(C)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RDDWGRMQOXLGJZ-FWTLAULQSA-N COc1cccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PGSWMXFJLDLSEH-VIWQMLNCSA-N COc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XZSMSLKBPYMDSY-RJXLRZCOSA-N O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3)cc2)SC1=S chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KTNRXUATVMMXJZ-KKJJYVQDSA-N O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)SC1=S chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +USXKHARJPBKJMB-RRPIPXOHSA-N O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3cccc(Cl)c3)cc2)SC1=S chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QFNISYYUYSTDKU-KKJJYVQDSA-N O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)SC1=S chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UFEIMIBWCIJVAI-HYZSBJHASA-N O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ISIVNGXCOJVBCO-RRPIPXOHSA-N O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3cccc(Br)c3)cc2)SC1=S chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HCTLQAWAUXHOMZ-KKJJYVQDSA-N O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)SC1=S chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JNGNZOQSZYDRSX-RRPIPXOHSA-N O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)SC1=S chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RLYPGJSKOMAUJG-KKJJYVQDSA-N O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc2)SC1=S chembl_34 5.0 gram-positive +VNFHUBHFCOEIHW-UHFFFAOYSA-N CC(C)(C)c1ccc(NC(c2ccccc2)C2CCCCC2=O)cc1 chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +QJCAFBAPMUAMDD-UHFFFAOYSA-N O=C1CCCCC1C(Nc1ccc(F)cc1F)c1ccc(F)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VQQQSTRABSWKJR-UHFFFAOYSA-N N#Cc1ccc(NC(c2ccccc2Cl)C2CCCCC2=O)cc1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZEAXPHLFWYGMJF-UHFFFAOYSA-N COc1ccc(F)c(C(Nc2ccc(F)cc2F)C2CCCCC2=O)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +ARVVITKZTJPAHB-UHFFFAOYSA-N O=C1CCCCC1C(Nc1ccc(F)c(F)c1)c1ccccc1F chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HOAZRCMWCFNOPE-UHFFFAOYSA-N C=CCOc1ccccc1C(Nc1cccc(F)c1)C1CCCCC1=O chembl_34 5.5 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YRAMYGHNHGGDSB-UHFFFAOYSA-N COc1cccc(NC(c2cccc(C)c2O)C2CCCCC2=O)c1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GDZPAIJJZDKKON-UHFFFAOYSA-N CCc1ccc(C(Nc2cc(F)c(F)c(F)c2)C2CCCCC2=O)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +WJZLDUFERLJEHF-UHFFFAOYSA-N CCc1ccc(C(Nc2ccc(C)c([N+](=O)[O-])c2)C2CCCCC2=O)cc1 chembl_34 5.0 5.0 gram-positive +HGKWHIVQQLOUTG-UHFFFAOYSA-N O=C1CCCCC1C(Nc1cccc2ccccc12)c1cc2ccccc2o1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FPPQMKHCLUMQNK-UHFFFAOYSA-N Cc1cc2cc(NC(c3ccncc3)C3CCCCC3=O)ccc2[nH]1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BTTMSSQHPQUADT-QRZXXXCYSA-N CCOC(=O)C1NN=CC12[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC chembl_34 5.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UXXHHLSUJSBOJK-KWRQBHAASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C12C=NNC2C(=O)OC chembl_34 5.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PIHNKLOEPGZEGT-UHFFFAOYSA-N O=C1N(c2ccccc2)C(c2ccccc2)C1(Cl)Cl chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PSAPNTGWNWUYRI-UHFFFAOYSA-N COc1ccc(C2N(c3ccc(OC)cc3)C(=O)C2(Cl)Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +OWCMYNWOFKKFSL-UHFFFAOYSA-N Cc1ccc(C2N(c3ccc(C)cc3)C(=O)C2(Cl)Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KNDFUCSACZHNGV-UHFFFAOYSA-N O=C1N(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1(Cl)Cl chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +DCHZVKFVWLAGQN-UHFFFAOYSA-N O=C1N(c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C1(Cl)Cl chembl_34 4.0 gram-negative +XXVZWHZIFJFMHD-ZCUSHOGSSA-N O=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21Cc2ccccc2C1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HZDBEKLSEOADRY-ZCUSHOGSSA-N O=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1ccc(F)cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GCVUFALSCVGAOZ-ZCUSHOGSSA-N O=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Br)cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UAYJMRPBISYAGG-ZCUSHOGSSA-N O=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 acid-fast +JWFYNDUTZLFKDL-ZCUSHOGSSA-N O=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1ccccc1Cl)[C@]21Cc2ccccc2C1=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GVGWLHNKEMHXLI-XQVMISGQSA-N O=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1cccc(Cl)c1Cl)[C@]21Cc2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UBVRCPLVNOSPSS-GAGAFAOGSA-N O=C1Nc2ccccc2[C@]12N1CSC[C@H]1[C@H](c1cccs1)[C@]21Cc2ccccc2C1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VPUBEGADXOERLE-ZCUSHOGSSA-N O=C1Nc2ccc(Cl)cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VPYNTGMNUVMWLJ-LSGCGUROSA-N Cc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23Cc2ccccc2C3=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RKSWCJLBMVLYHN-ZCUSHOGSSA-N O=C1Nc2ccc(Cl)cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(F)cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NPHGXHKBMHFFHK-ZCUSHOGSSA-N O=C1Nc2ccc(Cl)cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Br)cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BBHCUHHPCRRURB-ZCUSHOGSSA-N O=C1Nc2ccc(Cl)cc2[C@]12N1CSC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 acid-fast +MXFPTVGSCREPIL-ZCUSHOGSSA-N O=C1Nc2ccc(Cl)cc2[C@]12N1CSC[C@H]1[C@H](c1ccccc1Cl)[C@]21Cc2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MICLNMHAJNPJPD-LSGCGUROSA-N Cc1ccccc1[C@H]1[C@@H]2CSCN2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12Cc1ccccc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FTFLGWHKLWROKQ-XQVMISGQSA-N O=C1Nc2ccc(Cl)cc2[C@]12N1CSC[C@H]1[C@H](c1cccc(Cl)c1Cl)[C@]21Cc2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JYONHJHZAYORLQ-GAGAFAOGSA-N O=C1Nc2ccc(Cl)cc2[C@]12N1CSC[C@H]1[C@H](c1cccs1)[C@]21Cc2ccccc2C1=O chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BFGXAPSPKXHHPS-ZCUSHOGSSA-N O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Cl)cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 acid-fast +XEHXLOKBZPZWOT-LSGCGUROSA-N Cc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2ccccc2C3=O)cc1 chembl_34 5.0 acid-fast +FRSSMQMLIOIQDU-LSGCGUROSA-N COc1ccc([C@H]2[C@@H]3CSCN3[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2ccccc2C3=O)cc1 chembl_34 5.0 acid-fast +PDTTWDBJWNZHTQ-ZCUSHOGSSA-N O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(F)cc1)[C@]21Cc2ccccc2C1=O chembl_34 6.0 acid-fast +VLBCTRAXTACNAL-ZCUSHOGSSA-N O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc(Br)cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 acid-fast +IZJUDSMPEIVHER-ZCUSHOGSSA-N O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21Cc2ccccc2C1=O chembl_34 5.0 acid-fast +VQBDKJMMUASDLQ-ZCUSHOGSSA-N O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1ccccc1Cl)[C@]21Cc2ccccc2C1=O chembl_34 5.0 acid-fast +QITFQIFPUXGSPH-LSGCGUROSA-N Cc1ccccc1[C@H]1[C@@H]2CSCN2[C@@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[C@@]12Cc1ccccc1C2=O chembl_34 5.0 acid-fast +ZCXUSGBUVLCCDU-XQVMISGQSA-N O=C1Nc2ccc([N+](=O)[O-])cc2[C@]12N1CSC[C@H]1[C@H](c1cccc(Cl)c1Cl)[C@]21Cc2ccccc2C1=O chembl_34 6.0 acid-fast +MOPALERMQDEFBN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cccc(Cl)c4Cl)CC3)c(F)c21 chembl_34 5.5 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SDKJNFDLIXILMY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)CC3)c(F)c21 chembl_34 6.0 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OKDMEFPKMGPHLA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N4CCCCC4)CC3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QNGDHYLAXURQET-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CO)CC3)c(F)c21 chembl_34 6.0 6.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NJWAKSFOQXKAGV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4F)CC3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RGTBUDDKMXJWFJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4C#N)CC3)c(F)c21 chembl_34 6.0 6.0 gram-positive +NEPQUSKAEYRYJK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 chembl_34 6.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JPZWWUZHSPGPET-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4)CC3)c(F)c21 chembl_34 6.0 6.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AHDRJOJCGVTXRE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WHDQXUQCKNTJJP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(Br)CC3)c(F)c21 chembl_34 6.0 5.5 4.5 [] [] ['Alkaloids'] gram-positive +HOFFVWHVRGNTCM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(F)cc4)CC3)c(F)c21 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JBFNEVNUGGFPBQ-DDMCRLCFSA-N CC(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JDTJGNDYISLTRP-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 chembl_34 5.0 5.0 gram-positive +HXKWDBPQYHPNST-UHFFFAOYSA-N Cc1ccc(-c2nc3ccc(-c4nc5ccc(Oc6ccccc6)cc5[nH]4)cn3c2Nc2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MYNADUKXPPTJQT-UHFFFAOYSA-N Cc1ccc(-c2nc3ccc(-c4nc5ccc(Br)cc5[nH]4)cn3c2Nc2ccccc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GINZTKXMMYOIHV-UHFFFAOYSA-N Fc1ccc2nc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +RQAOGINHQHUPRW-UHFFFAOYSA-N Fc1ccc2nc(-c3ccc4nc(-c5ccc(Oc6ccccc6)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ODZYCPVRFIWQQY-UHFFFAOYSA-N Brc1ccc(-c2nc3ccc(-c4nc5ccc(Oc6ccccc6)cc5[nH]4)cn3c2Nc2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UWLIYPYTRKNGSR-UHFFFAOYSA-N Cc1ccc2nc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GKJCGEVSNOWRBL-UHFFFAOYSA-N Fc1ccc(-c2cnc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]2)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +UFELTAGZYNUASM-UHFFFAOYSA-N Brc1ccc(-c2cnc(-c3ccc4nc(-c5ccc(Oc6ccccc6)cc5)c(Nc5ccccc5)n4c3)[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +SRYPPDLIQLGKGR-UHFFFAOYSA-N Clc1ccc(-c2cnc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NSPVPTOXCFHYKN-UHFFFAOYSA-N Brc1ccc(-c2nc3ccc(-c4ncc(-c5ccc(Oc6ccccc6)cc5)[nH]4)cn3c2Nc2ccccc2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +DFDJVGBKUAFETR-UHFFFAOYSA-N Fc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +VBCMGLDMHSGDIF-UHFFFAOYSA-N Fc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(Oc6ccccc6)cc5)c(Nc5ccccc5)n4c3)o2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +WAUYYVCWQQRBDI-UHFFFAOYSA-N Cc1ccc(-c2nc3ccc(-c4nnc(-c5ccc([N+](=O)[O-])cc5)o4)cn3c2Nc2ccccc2)cc1 chembl_34 5.0 5.0 gram-positive +JFXHWGUZCGXCLC-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +ZYOOLGOQNLCHJW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 chembl_34 5.0 5.0 gram-positive +GLVFOAAZZAJIKG-UHFFFAOYSA-N Fc1ccc2nc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 chembl_34 5.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +RKMDARYJOVFDAO-UHFFFAOYSA-N Clc1ccc2nc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +OVQHAPYOSXESQX-UHFFFAOYSA-N Cc1ccc(-c2nc3ncc(-c4nc5ccc(F)cc5[nH]4)cn3c2Nc2ccccc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WKGGMGCHMFYMOE-UHFFFAOYSA-N Fc1ccc2nc(-c3cnc4nc(-c5ccc(Oc6ccccc6)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GBDCVGCTQPFXBM-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 chembl_34 5.0 5.0 gram-positive +PHHNZYAOOGCGJY-UHFFFAOYSA-N Fc1ccc(-c2cnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]2)cc1 chembl_34 5.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +KKEQHJBDKBADPR-UHFFFAOYSA-N Clc1ccc(-c2cnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]2)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +CITRTFDCCYATPQ-UHFFFAOYSA-N Cc1ccc(-c2cnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XVFHWJYHLLBKSV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]2)cc1 chembl_34 5.0 5.0 gram-positive +FTCGYRIGWRBLTM-UHFFFAOYSA-N Fc1ccc(-c2nnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OHSHLWJLGPUPSX-UHFFFAOYSA-N Cc1ccc(-c2nc3ncc(-c4nnc(-c5ccc(F)cc5)o4)cn3c2Nc2ccccc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AIVUBELFLRSMDT-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 chembl_34 5.0 6.0 gram-negative +HQUWLYPMFMJRNM-UHFFFAOYSA-N Clc1ccc(-c2nnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KIDBNFOMQNCAIH-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SJFROFKKQIBOSM-RZCZBECGSA-N CCOc1cc(F)c(/C=C(\C)C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O)cc1F chembl_34 5.0 [] [] [] gram-positive +BYXWXFSZOXNVFS-RZCZBECGSA-N C/C(=C\c1cc(F)c(OCCO)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 4.0 [] [] [] gram-positive +IYJYSBMZZHETGK-RZCZBECGSA-N C/C(=C\c1cc(F)c(OCCF)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +UBHXTQZRDOPFSW-DXAFLCFESA-N C/C(=C\c1cc(F)c(OCCC(F)F)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.5 [] [] [] gram-positive +SNRPMDGXGHSWBK-IODBAXCMSA-N C/C(=C\c1cc(F)c(OCCC(C)(C)F)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 4.0 [] [] [] gram-positive +YRWHCPDCOYCSBK-MCLRJELOSA-N C/C(=C\c1cc(F)c(OCC(C)F)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 4.5 [] [] [] gram-positive +OERRYKGWAXAFAB-ZUQYDJIQSA-N C/C(=C\c1cc(F)c(OCC2(F)CCC2)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +ORXRZKCXZUMJIN-DZWWWSMCSA-N C/C(=C\c1cc(F)c(OCC2CCC2)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +SIOAQNNLFVHYDC-SPYZOEGZSA-N C/C(=C\c1cc(F)c(OCC(F)C2CC2)cc1F)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +LFTHKHYHTUZOJP-UHFFFAOYSA-N COc1cc(O)c(C(=O)CC(C)C)c(O)c1C chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +HDRPUFIQLCTRLW-UHFFFAOYSA-N CCC(C)C(=O)c1c(O)cc(OC)c(C)c1O chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +ZPJYSEUYTCMNRN-UHFFFAOYSA-N COc1c(C)c(O)c(C)c(-c2cc3c(O)cccc3o2)c1C chembl_34 4.0 4.0 4.0 [] [] [] fungi +TZBKBAHAEDHKJP-UHFFFAOYSA-N COc1cc(-c2cc3c(O)cccc3o2)c(C)c(OC)c1C chembl_34 4.0 4.0 4.5 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GNIVXBUUCHPMOA-UHFFFAOYSA-N COc1c(C)c(O)c(C)c(-c2cc3ccccc3o2)c1C chembl_34 4.0 4.0 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LWQZXNMQJHPTQF-UHFFFAOYSA-N COc1cc(-c2cc3c(O)cccc3o2)c(C)c(O)c1C chembl_34 4.0 4.0 4.5 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PZFHDSUPZZONST-LPKVCXSLSA-N C/C(=C\CC[C@]1(C)CCc2ccc(C)c(C)c2O1)CCC[C@H](C)CCCC(C)C chembl_34 4.0 4.0 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] fungi +SGGVRJBZDBEGBH-IBGZPJMESA-N COc1ccccc1NC(=O)N[C@@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C chembl_34 5.5 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YIGDGBQHBQBVIH-NWDGAFQWSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@H](C)NC(=O)OC(C)(C)C chembl_34 5.0 6.0 [] [] ['Amino acids and Peptides'] gram-negative +MSIVDKFUBKQNNI-KGLIPLIRSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C chembl_34 5.5 6.5 [] [] ['Amino acids and Peptides'] gram-negative +ZLPSXPCAFMHHBZ-HIFRSBDPSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C chembl_34 4.5 6.0 [] [] [] gram-negative +QWCFLOPARUDPSG-KGLIPLIRSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C chembl_34 5.0 6.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +WQMYAUZXPLZQMT-KGLIPLIRSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)C(C)C)C(C)C chembl_34 5.5 6.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +YMADTYRFMLHXJV-SJORKVTESA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C chembl_34 5.0 6.5 ['Dipeptides', 'Simple amide alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MICCOFQDIRTHAT-ZBFHGGJFSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccccn1)C(C)C chembl_34 6.5 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HOOMNEMLNJDAKE-AEFFLSMTSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccc(OC)c1)C(C)C chembl_34 6.5 6.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +IJIURDLBFBHQSM-WBVHZDCISA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccc(F)c1)C(C)C chembl_34 6.0 6.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UJYXTCUTJRAARO-CVEARBPZSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1cccnc1)C(C)C chembl_34 6.5 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +USEGJCJYCDIXNO-CVEARBPZSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccncc1)C(C)C chembl_34 6.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YZMBULROZKNXFM-XLIONFOSSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C chembl_34 6.5 7.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PCZBLJVAXPRBJR-MJGOQNOKSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)c1nccc2ccccc12)C(C)C chembl_34 5.5 6.5 ['Dipeptides', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QSTLPNYTSUHAJD-KGLIPLIRSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC(C)C)C(C)C chembl_34 6.0 6.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +UHGAHHICNPHEOB-ZBFHGGJFSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)NC1CCCC1)C(C)C chembl_34 6.0 7.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PDQMNJYIIDOUMK-WBVHZDCISA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C chembl_34 6.0 6.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BAJRFQONTFZRAL-QAPCUYQASA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1OC)C(C)C chembl_34 6.5 7.0 [] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +OWFALUNDSZEADU-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C chembl_34 6.5 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HCHRKOGOVPHJEN-ZBFHGGJFSA-N CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccn1)C(C)C chembl_34 6.0 7.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VUYMSCCEGRLBAF-BEFAXECRSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO chembl_34, spark 6.0 gram-negative +SNVYDNOGPYZQEV-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO chembl_34, spark 6.25 gram-negative +QUFKKFVHFGSEHV-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2cccc(N)c2)cc1)C(=O)NO chembl_34, spark 6.0 gram-negative +JOXAPTYYMHJISR-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2N)cc1)C(=O)NO chembl_34, spark 5.0 gram-negative +SNVYDNOGPYZQEV-LIRRHRJNSA-N C[C@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO chembl_34, spark 6.0 gram-negative +SNVYDNOGPYZQEV-AUUYWEPGSA-N C[C@@H](O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO chembl_34, spark 5.0 gram-negative +SNVYDNOGPYZQEV-IFXJQAMLSA-N C[C@H](O)[C@@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO chembl_34, spark 6.0 gram-negative +SYAVBXJJSYWMCJ-UFFVCSGVSA-N O=C1C(Cl)C(c2ccccc2Br)N1/N=C/CCn1nnc2ccccc21 chembl_34 6.5 7.0 6.0 [] [] ['Alkaloids'] gram-negative +STXAJWKQXUAVHL-UFFVCSGVSA-N O=C1C(Cl)C(c2ccc(Cl)cc2)N1/N=C/CCn1nnc2ccccc21 chembl_34 6.5 7.0 6.0 [] [] ['Alkaloids'] gram-negative +WJKMFISAPLDTOQ-ZVBGSRNCSA-N O=C1C(Cl)C(c2cccc(Br)c2)N1/N=C/CCn1nnc2ccccc21 chembl_34 7.0 7.0 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VAUUJXQGMDDIPU-UFFVCSGVSA-N O=C1C(Cl)C(c2ccccc2Cl)N1/N=C/CCn1nnc2ccccc21 chembl_34 6.5 7.0 6.0 6.0 [] [] ['Alkaloids'] gram-negative +GMLNNLIJAMGSHE-KEBDBYFISA-N O=C1C(Cl)C(c2ccc([N+](=O)[O-])cc2)N1/N=C/CCn1nnc2ccccc21 chembl_34 6.5 6.0 6.0 gram-positive +IIDHVYWJYYULTK-KEBDBYFISA-N O=C1C(Cl)C(c2ccccc2[N+](=O)[O-])N1/N=C/CCn1nnc2ccccc21 chembl_34 6.5 6.0 7.0 fungi +IJBCQCJQWGWALM-SRZZPIQSSA-N COc1ccccc1C1C(Cl)C(=O)N1/N=C/CCn1nnc2ccccc21 chembl_34 6.0 6.0 7.0 [] [] ['Alkaloids'] fungi +BATFVIUUJZPEIA-SRZZPIQSSA-N COc1ccc(C2C(Cl)C(=O)N2/N=C/CCn2nnc3ccccc32)cc1 chembl_34 6.0 6.0 7.0 [] [] ['Alkaloids'] fungi +YQYWEUJMANDSGT-RGVLZGJSSA-N O=C1C(Cl)C(c2ccccc2)N1/N=C/CCn1nnc2ccccc21 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +UNQSHWNPRIUGCO-QKAPVJRGSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JGBOGRGUMBRINI-UWEOYEIJSA-N CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HVOSEZXENUTICC-QKAPVJRGSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JHFZXQDRGYYUGG-UHFFFAOYSA-N O=C(CCn1ccnc1)c1ccccc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OAIPBIZJTVDWRX-UHFFFAOYSA-N O=C(CCn1cnc2ccccc21)c1ccccc1 chembl_34 4.5 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CFXOYNIAUWOYDU-UHFFFAOYSA-N O=C(CCn1cncn1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +NBZSZRCZEUQMCL-UHFFFAOYSA-N O=C(CCn1nnc2ccccc21)c1ccccc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XJSSMWUQQPQWLN-UHFFFAOYSA-N Cc1nccn1CCC(=O)c1ccccc1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +WBGAQPISQPHXJX-UHFFFAOYSA-N O=C(CCn1cnc([N+](=O)[O-])c1)c1ccccc1 chembl_34 4.0 fungi +QSRUAIVOXPFYDS-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCC(=O)c1ccccc1 chembl_34 4.0 fungi +WNXUJXHLJQCNMZ-UHFFFAOYSA-N OC(CCn1ccnc1)c1ccccc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +VMEGICVMNVNONK-UHFFFAOYSA-N OC(CCn1cnc2ccccc21)c1ccccc1 chembl_34 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GHOLWXAUWWZXCD-UHFFFAOYSA-N OC(CCn1nnc2ccccc21)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NWPHSUSUAXLSIZ-UHFFFAOYSA-N O=[N+]([O-])c1cn(CCC(O)c2ccccc2)cn1 chembl_34 4.0 fungi +NFQRRWAZNKEPEE-UHFFFAOYSA-N FC(F)(F)c1ccc(OC(CCn2cncn2)c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HSGJOWAKEABYHO-UHFFFAOYSA-N Cc1nccn1CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VYBGVUDMBNKIDR-QPJJXVBHSA-N C(=C/c1ccccc1)\Cn1ccnc1 chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AEGJPVUUDSPFNK-VMPITWQZSA-N Cc1ncc([N+](=O)[O-])n1C/C=C/c1ccccc1 chembl_34 4.0 fungi +NHFKJSLSJJGBQE-QPJJXVBHSA-N FC(F)(F)c1ccc(OC/C=C/c2ccccc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UNYLGPFCWVVFCS-KPJWRNSDSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KIPQVOIBLCSWPV-KHQMSEGCSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DWTHEKLLAYMYFT-WATJBTQWSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XAFUZUWFTPXXAV-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SAXFHJKTFNTLAN-UHFFFAOYSA-N c1ccc(-c2nnc(-c3cn(C4CCNCC4)nn3)o2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UEJDOVNKYDKYKN-UHFFFAOYSA-N CN1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IQQVYJYPPKEZHV-UHFFFAOYSA-N CCN1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QCYVYQMMJKJGGT-UHFFFAOYSA-N CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HIPWQMNIRUJAFM-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JTCSWWALAQHDEH-UHFFFAOYSA-N CN1CCC(n2cc(-c3nnc(-c4cccc(Cl)c4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UVSUBSUQJCSROL-UHFFFAOYSA-N CCN1CCC(n2cc(-c3nnc(-c4cccc(Cl)c4)o3)nn2)CC1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AJPMXUOOPCCSFN-UHFFFAOYSA-N CC(=O)N1CCC(n2cc(-c3nnc(-c4cccc(Cl)c4)o3)nn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OWFIUMQUFXEIRW-UHFFFAOYSA-N CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4cccc(Cl)c4)o3)nn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UREBIJZNWFYPRA-UHFFFAOYSA-N CN1CCC(n2cc(-c3nnc(-c4cccc(O)c4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GHIYHURSNOFAAQ-UHFFFAOYSA-N CCN1CCC(n2cc(-c3nnc(-c4cccc(O)c4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UUWGTFKPKKAJIT-UHFFFAOYSA-N CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4cccc(O)c4)o3)nn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MVCUVODOAHKBNO-UHFFFAOYSA-N COc1cccc(-c2nnc(-c3cn(C4CCN(C)CC4)nn3)o2)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DBQHGWPHPUINOK-UHFFFAOYSA-N CCN1CCC(n2cc(-c3nnc(-c4cccc(OC)c4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UBXYTXVODIJYKH-UHFFFAOYSA-N CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4cccc([N+](=O)[O-])c4)o3)nn2)CC1 chembl_34 4.0 fungi +ZRIUDPXOOYAQBQ-UHFFFAOYSA-N CC(=O)N1CCC(n2cc(-c3nnc(-c4cccc(C)c4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BNMWJOVCZVHHQR-UHFFFAOYSA-N O=C(c1ccccc1)N1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IXNSEBVZQPCNIK-UHFFFAOYSA-N Cc1cccc(-c2nnc(-c3cn(C4CCN(C(=O)c5ccccc5)CC4)nn3)o2)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UBWCTWSUGGJESM-UHFFFAOYSA-N C[n+]1c2ccc(Cl)cc2cc2[nH]c3ccccc3c21.[I-] chembl_34 5.0 fungi +ZDCNHNPGZRIEJU-UHFFFAOYSA-N C[n+]1c2cc(Cl)ccc2c(Cl)c2[nH]c3ccccc3c21.[I-] chembl_34 5.0 fungi +VAWPDTWEZDQTEW-UHFFFAOYSA-M C[n+]1c2ccc(Cl)cc2cc2c1c1ccccc1n2CCCCCC1CCCCC1.[I-] chembl_34 6.0 fungi +SMKOYTHLLJSJPB-UHFFFAOYSA-M [I-].c1ccc(Nc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1 chembl_34 6.0 fungi +CAPBUCZRWMFIDJ-UHFFFAOYSA-M Clc1cccc(Nc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 5.0 fungi +YQHCRNZDSGMUPV-UHFFFAOYSA-M C[n+]1cc(N(CCCCCC2CCCCC2)c2ccccc2Cl)cc2ccccc21.[I-] chembl_34 6.0 fungi +YUIKZZXHVCYDMK-UHFFFAOYSA-M C[n+]1cc(N(CCCCCC2CCCCC2)c2cccc(Cl)c2)cc2ccccc21.[I-] chembl_34 6.0 fungi +UDNAIUVZCDLCRO-UHFFFAOYSA-M C[n+]1cc(N(CCCCCC2CCCCC2)c2ccc(Cl)cc2)cc2ccccc21.[I-] chembl_34 6.0 fungi +IIMZJFBCVCYVMF-UHFFFAOYSA-M C[n+]1cc(N(CCCCCC2CCCCC2)c2ccccc2)cc2ccccc21.[I-] chembl_34 6.0 fungi +DYNNKIKJBFHJGA-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2ccc(Cl)cc2)c1.[I-] chembl_34 6.0 6.0 6.0 fungi +DNPAVCCEBOQRBE-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2ccc(C(F)(F)F)cc2)c1.[I-] chembl_34 6.0 5.0 6.0 6.0 fungi +ONBDZHJXTXQONJ-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2ccc(F)cc2)c1.[I-] chembl_34 5.5 5.5 5.0 fungi +JWVSRICWDWRBBO-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2ccccc2)c1.[I-] chembl_34 5.5 5.5 5.0 fungi +ZPSJUTDTDIQFGH-UHFFFAOYSA-M Cc1ccc(N(CCCCCC2CCCCC2)c2ccc[n+](C)c2)cc1.[I-] chembl_34 6.0 5.0 6.0 6.0 fungi +YEZCFEQEBLYORA-UHFFFAOYSA-M CCc1ccc(N(CCCCCC2CCCCC2)c2ccc[n+](C)c2)cc1.[I-] chembl_34 6.0 5.0 6.0 6.0 fungi +LPTGLHCXLCHYQN-UHFFFAOYSA-M COc1ccc(N(CCCCCC2CCCCC2)c2ccc[n+](C)c2)cc1.[I-] chembl_34 5.5 5.5 6.0 acid-fast +WLCLWZGUHBMIPH-UHFFFAOYSA-M CSc1ccc(N(CCCCCC2CCCCC2)c2ccc[n+](C)c2)cc1.[I-] chembl_34 6.0 5.0 5.0 6.0 gram-positive +XSRVHCLDEUYBHD-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2ccc(C#N)cc2)c1.[I-] chembl_34 5.0 5.0 5.0 fungi +IVSLMBUKBNDPCQ-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2cccc(Cl)c2)c1.[I-] chembl_34 6.0 5.0 6.0 gram-positive +IXXKMCFIDXFJGK-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2cccc(C(F)(F)F)c2)c1.[I-] chembl_34 6.0 6.0 6.0 fungi +NYAOQQMPJUXMTI-UHFFFAOYSA-M Cc1cccc(N(CCCCCC2CCCCC2)c2ccc[n+](C)c2)c1.[I-] chembl_34 6.0 5.0 6.0 gram-positive +GCEIVNHEUGHZLO-UHFFFAOYSA-M COc1cccc(N(CCCCCC2CCCCC2)c2ccc[n+](C)c2)c1.[I-] chembl_34 5.5 5.0 5.0 gram-positive +HORVYPXNGBSZMY-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2ccccc2Cl)c1.[I-] chembl_34 6.0 5.5 6.0 gram-positive +BVLGFDRIZMDZIE-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2ccccc2C(F)(F)F)c1.[I-] chembl_34 6.5 5.0 5.0 gram-positive +JOEBPIMEHDGUEN-UHFFFAOYSA-M Cc1ccccc1N(CCCCCC1CCCCC1)c1ccc[n+](C)c1.[I-] chembl_34 6.0 5.0 6.0 gram-positive +VUFDXMZJGILZJH-UHFFFAOYSA-M COc1ccccc1N(CCCCCC1CCCCC1)c1ccc[n+](C)c1.[I-] chembl_34 5.5 5.0 6.0 acid-fast +LZXNATHKFZHHRZ-UHFFFAOYSA-N C[n+]1c2ccccc2cc2[nH]c3ccc(Br)cc3c21.[I-] chembl_34 5.0 fungi +KURWKDDWCJELSV-UHFFFAOYSA-N C[n+]1c2ccccc2cc2[n-]c3ccccc3c21 chembl_34 5.0 fungi +GUGSHMDHQYMEBL-UHFFFAOYSA-M Clc1ccc(Nc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)cc1.[I-] chembl_34 5.0 fungi +HZWHBUMZHSLBDA-UHFFFAOYSA-M Clc1ccc(Nc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 6.0 fungi +QTAURMUSTMZNAQ-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2cccc(C#N)c2)c1.[I-] chembl_34 5.5 5.0 6.0 acid-fast +SNPXKJRSTWOCNW-UHFFFAOYSA-M C[n+]1cccc(N(CCCCCC2CCCCC2)c2ccccc2C#N)c1.[I-] chembl_34 5.5 5.0 5.0 gram-positive +VPHICJIOOFDSDE-CFYIDONUSA-N CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]43C)[C@@H]2C1 chembl_34, spark 5.5 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +VFFRFMZAODQWSW-HTHQHRERSA-N C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC chembl_34, spark 6.0 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +OJFLQTYBOGSXCL-FBJARBBYSA-N C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H](C(C)(C)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O chembl_34, spark 6.0 4.0 ['Dammarane and Protostane triterpenoids', 'Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ADILSBLKZNZKJB-FQPULHOOSA-N COc1cc(NC(C)CCCNC(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UWKFSBSJZCQWAY-CXFVQXEGSA-N COc1cc(NC(C)CCCNC(=O)N[C@H](CCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BPCZHWGZTZVTDF-AWGNBRJRSA-N COc1cc(NC(C)CCCNC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +BOWCNBRGESVQCM-LZKRNERBSA-N COc1cc(NC(C)CCCNC(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +BPCZHWGZTZVTDF-TXZJMDKWSA-N COc1cc(NC(C)CCCNC(=O)N[C@H](CCCNC(=N)N)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +GRIHNOBBGCXRQN-TXZJMDKWSA-N COc1cc(NC(C)CCCNC(=O)N[C@H](CCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +ADILSBLKZNZKJB-CJPRXBAMSA-N COc1cc(NC(C)CCCNC(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UWKFSBSJZCQWAY-XTJQMNJKSA-N COc1cc(NC(C)CCCNC(=O)N[C@@H](CCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HGDPLLIKPBFTRB-HUHBMILQSA-N COc1cc(NC(C)CCCNC(=O)C[C@H](N)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +KUSFDCZHAIANSV-TYUGZMDUSA-N COc1cc(NC(C)CCCNC(=O)CC[C@H](N)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +YSQCXGFRGZJDOZ-LTDUDRCVSA-N COc1cc(NC(C)CCCNC(=O)C[C@H](N)C(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +KRSGKKOLOLVAAL-NKGMAZEPSA-N COc1cc(NC(C)CCCNC(=O)CC[C@H](N)C(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DTLLTFRXITZOIL-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=S)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl.Cl chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +OIVYFRSSYXMXPB-UHFFFAOYSA-N CCCCCOc1c(OC)cc(NC(C)CCCNC(=O)NCCCC(C)Nc2cc(OC)c(OCCCCC)c3c(CC)ccnc23)c2nccc(CC)c12.Cl.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JOHFXMNFPNRUTB-UHFFFAOYSA-N CCCCCOc1c(OC)cc(NC(C)CCCNC(=S)NCCCC(C)Nc2cc(OC)c(OCCCCC)c3c(CC)ccnc23)c2nccc(CC)c12.Cl.Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KHZCKBOHCPYNEY-UHFFFAOYSA-N COc1cc(NC(C)CCCNCC(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LQOPJKOBLDADDI-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)c2ccncc2C(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HGDPLLIKPBFTRB-DQUQQTJXSA-N COc1cc(NC(C)CCCNC(=O)C[C@@H](N)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VVIFKJLWHPFVTR-UHFFFAOYSA-N COc1cc(NC(C)CCCNCCNCCNCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +GRIHNOBBGCXRQN-AWGNBRJRSA-N COc1cc(NC(C)CCCNC(=O)N[C@@H](CCCN)C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +YVUGMSBGFXBCLE-UHFFFAOYSA-N COc1cc(NC(C)CCCNCOC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.Cl.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +BMQANLYDXHBRTI-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nc2ccccc2c2nc3ccccc3n12 chembl_34 4.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ITUOJFXVRXBHJS-UHFFFAOYSA-N O=c1oc2c(Br)cccc2cc1-c1nc2ccccc2c2nc3ccccc3n12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CUMHSSJCRDQAHQ-UHFFFAOYSA-N O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc2ccccc2c2nc3ccccc3n12 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PJOYXBRADKJKEX-UHFFFAOYSA-N O=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2c2nc3ccccc3n12 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OCHBXVIJIKCEDR-UHFFFAOYSA-N Cc1cccc2cc(-c3nc4ccccc4c4nc5ccccc5n34)c(=O)oc12 chembl_34 4.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +DIEHRFBRARAXDH-UHFFFAOYSA-N O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nc2ccccc2c2nc3ccccc3n12 chembl_34 4.0 5.0 4.0 gram-negative +ZBUZRDPXERRFEA-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nc2ccccc2c2nc3c4nsnc4ccc3n12 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IPHKZWCVXQGHJD-UHFFFAOYSA-N O=c1oc2c(Br)cccc2cc1-c1nc2ccccc2c2nc3c4nsnc4ccc3n12 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QSEUERMHFSKBRU-UHFFFAOYSA-N O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc2ccccc2c2nc3c4nsnc4ccc3n12 chembl_34 4.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FTOSFVLOONHFJF-UHFFFAOYSA-N O=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2c2nc3c4nsnc4ccc3n12 chembl_34 5.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ALLSRMOTZSFDFJ-UHFFFAOYSA-N Cc1cccc2cc(-c3nc4ccccc4c4nc5c6nsnc6ccc5n34)c(=O)oc12 chembl_34 4.0 5.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QXHKHSIYRMSIDZ-UHFFFAOYSA-N O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nc2ccccc2c2nc3c4nsnc4ccc3n12 chembl_34 4.0 4.0 5.0 fungi +NZGIDERUXNIBEI-HLIGCJFYSA-N CN(C)[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O[C@@H]1CN chembl_34, spark 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +NFJXAXXDFFAUID-HLIGCJFYSA-N CC(=O)N[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O[C@@H]1CN chembl_34, spark 6.0 5.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +YHRHNEMVDCEDGU-NHCFXQIDSA-N NCCCC(=O)N[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O[C@@H]1CN chembl_34, spark 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +OFQCTHKQBJVTAA-QRCWBQQGSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1NC(=O)C1CCCCC1 chembl_34, spark 6.0 5.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +JGDLJTOAGMLZNU-RFNTUTHSSA-N Cc1ccccc1C(=O)NCC(=O)N[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O[C@@H]1CN chembl_34, spark 5.0 4.75 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +ZUJJHTHMHGDWEE-RDSJMQFXSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1NC(=O)C1CCNCC1 chembl_34, spark 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +CWMRFQHLZGZQGA-MPZSDZPMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N\Cc3ccccc3)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JYEKALWVOCWDTO-JSDBTTKESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N\C(C)C)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GICWHUBYYUFMAJ-ZCKCPEDYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@]2(O)O[C@@](C)(C[C@@H](C)CN3/C(=N\Cc4ccccc4)O[C@H]([C@H]3C)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YEXPTHWWBNZNNF-BTQBBQHTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@]2(O)O[C@@](C)(C[C@@H](C)CN3/C(=N\C(C)C)O[C@H]([C@H]3C)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IEGKRUJAYHSIJB-FDPXATRNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN2/C(=N\Cc3ccccc3)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VEQIMLKNOGSFEW-HWYPZJLLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N\Cc3ccccc3)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZQRNUHKXKVQBLN-PJAAUWFWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN2/C(=N\Cc3ccccc3)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NYVFKZAVTVHERE-DVRMRHSYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N\Cc3ccccc3)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CTYGEJUGWJFBMW-WSVSHXRQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN2/C(=N\C(C)C)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JZZQVLNJLXGURD-VTIUKBQPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N\C(C)C)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LEAIUULDWWAZMK-FKGSJOGSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN2/C(=N\C(C)C)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IRXGGLGZKBPCAW-LACSRJNZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN2/C(=N\c3cccc4ccccc34)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZAQKGBHQXLNXBH-QFMVYJPWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN2/C(=N\c3cccc4ccccc34)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CVCBILHZODUPLI-SDTJTKEISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N\c3cccc4ccccc34)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RGJSEELBILDKMH-JRQNSGJDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN2/C(=N\c3cccc4ccccc34)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +XPYYTSKPFXOPCT-FDQVYXTGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN2/C(=N\c3ccc(-c4ccccc4)cc3OC)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QNJFBKZTFAVPMS-OBNBMDABSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN2/C(=N\c3ccc(-c4ccccc4)cc3OC)O[C@H]([C@H]2C)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JAOUGIORSXYTPA-UHFFFAOYSA-M Cn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 5.0 4.0 4.0 gram-positive +RMBQENAJBMMFCK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1nnc2c1C(=O)c1ccccc1C2=O.Cl chembl_34 6.5 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NSWQVJFWDYNUHP-UHFFFAOYSA-M CCCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 7.0 5.5 6.0 gram-positive +FAUYGCLCLMRRNI-UHFFFAOYSA-M CCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 6.5 5.0 6.0 gram-positive +HVYDEQAUHYOSHB-UHFFFAOYSA-M C[n+]1nn(Cc2ccccn2)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 6.0 5.0 5.0 gram-positive +SIBQEZJMOODDGO-UHFFFAOYSA-M C[n+]1nn(C2CCNCC2)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 6.0 4.0 5.0 gram-positive +KHHZEXPUGQYKQN-UHFFFAOYSA-M C[n+]1nn(Cc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 6.0 5.0 5.0 gram-positive +UTZRHYVGEHNLIE-UHFFFAOYSA-M CCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 6.0 4.5 5.0 gram-positive +TYDOTPMARRYWTR-UHFFFAOYSA-M CCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 6.0 4.5 5.0 gram-positive +KSWHITFXLPBVDE-UHFFFAOYSA-M CCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 6.0 4.5 5.0 gram-positive +DVBJBNKEBPCGSY-UHFFFAOYSA-M CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-] chembl_34 5.5 gram-positive +SXPWTBGAZSPLHA-UHFFFAOYSA-M CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-] chembl_34 6.0 gram-positive +DZPSYOYIBRDIGD-UULKBDSFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IACHPJQMIQSEKQ-KLNFYEGWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ZHOOPRQOAHAIPD-KLNFYEGWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PJEJHUKHQPAXEX-DWTLBQIISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HJFHVPCCOFNXRX-MXRSLKQMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.5 4.0 gram-positive +PMKMVCKZTCOUNW-UZWBKTRSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)NC(C)c2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 4.5 gram-positive +DZYSKRTYBJLEOC-MXRSLKQMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2ccc3ccccc3c2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 5.5 gram-negative +KTRPDEHXVBFWGX-FZBXMSOJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=O)Nc2ccc(Cl)cc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 4.5 gram-positive +HWMJFTVOWAEORO-WDMWQGESSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 4.75 gram-positive +INLALHZOXTYZND-KJIAMJDKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 5.0 4.25 gram-positive +VDSULPPDOMDTDE-QZPPESGYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCN(CCC#N)C(=S)NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.0 4.5 gram-negative +VNMFAOMGXWGKHN-UHFFFAOYSA-M C[n+]1c2c(Cl)cccc2cc2sc3ccccc3c21.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 fungi +ZMILELIXOSZRAJ-UHFFFAOYSA-M C[n+]1cc(Sc2ccccc2)cc2ccccc21.[I-] chembl_34 5.0 fungi +LEAHBWNTQZQJNO-UHFFFAOYSA-M [I-].c1ccc(CCCCC[n+]2cc(Sc3ccccc3)cc3ccccc32)cc1 chembl_34 5.0 fungi +VKHQXINRQYJHAG-UHFFFAOYSA-M [I-].c1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1 chembl_34 5.5 fungi +DPFLHHSLNYOZLM-UHFFFAOYSA-M C[n+]1c2ccccc2cc2sc3ccccc3c21.[I-] chembl_34 5.0 fungi +NAQYZQBIJBHXMJ-UHFFFAOYSA-M COc1ccc2cc3sc4ccccc4c3[n+](C)c2c1.O=S(=O)([O-])C(F)(F)F chembl_34 5.5 fungi +CIJDTPMRTBEEMQ-UHFFFAOYSA-M COc1ccc2c(c1)sc1cc3ccccc3[n+](C)c12.[I-] chembl_34 5.5 fungi +XRNMPMFQMAFLKU-UHFFFAOYSA-M C[n+]1c2cccc(Cl)c2cc2sc3ccccc3c21.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 fungi +LNUDHQJUKLUXCZ-UHFFFAOYSA-M C[n+]1c2ccccc2cc2sc3c(Cl)cccc3c21.[I-] chembl_34 5.0 fungi +VMOYKEUMECIYMG-UHFFFAOYSA-M COc1cccc2c1cc1sc3ccccc3c1[n+]2C.[I-] chembl_34 6.0 fungi +SFUOYSTYXZRLBJ-UHFFFAOYSA-M COc1cccc2c1cc1sc3ccccc3c1[n+]2C.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 fungi +MDCBTSXZYMTWDD-UHFFFAOYSA-M COc1cccc2cc3sc4ccccc4c3[n+](C)c12.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 fungi +ISXPEAUGIAOCIU-UHFFFAOYSA-M COc1ccc2sc3cc4ccccc4[n+](C)c3c2c1.[I-] chembl_34 5.0 fungi +WNCKUYDXEPFIFG-UHFFFAOYSA-M COc1cccc2c1sc1cc3ccccc3[n+](C)c12.[I-] chembl_34 5.0 fungi +FLSUCZWOEMTFAQ-PRBGKLEPSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S@@+]([O-])C3)S[C@H]12 chembl_34 7.0 7.0 gram-positive +PAUJDBQAEOHNRD-XQFDFWSNSA-N C/C=C(\C)C(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 chembl_34 5.5 ['Avermectins'] ['Macrolides'] ['Polyketides'] fungi +MRUMOHLDHMZGMS-IXOXMDGESA-N Cl.Cl.N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 chembl_34 3.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SQGYOTSLMSWVJD-UHFFFAOYSA-N O=[N+]([O-])[O-].[Ag+] chembl_34 5.0 5.5 6.0 fungi +UDIIBEDMEYAVNG-CORWDWJASA-N CN[C@@H]1[C@@H](O)C(O[C@@H]2[C@@H](O)[C@H](OC3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BPQNPTIDRDWMJC-LBPRGKRZSA-N CC[C@H]1CCc2nc(SCc3ccc(C(=O)O)cc3)c(C#N)c(C(F)(F)F)c2C1 chembl_34 5.0 gram-positive +INKPDLDYDWBQDB-JSJZUPIVSA-N CC[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O chembl_34 4.0 [] [] [] gram-positive +PYOXLNRAYGCQDI-WZONZLPQSA-N C[C@@H](NCc1cccc(OCc2ccccc2)c1)[C@@H](O)c1ccccc1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SJMMMOBFILDGOV-UHFFFAOYSA-N NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2c3ccccc3cc3ccccc23)cc1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IOACOZTYILEJTD-UHFFFAOYSA-N NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SLUFEKSVROWZQZ-UHFFFAOYSA-N NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccccc3)cc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KKSYGXDYVXQMHH-UHFFFAOYSA-N Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccc3ccccc23)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BJYXBAAMCLRZEJ-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc3ccccc23)cc1 chembl_34 5.0 [] [] [] gram-negative +WNDFGWGYJHLBOW-UHFFFAOYSA-N CCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=O)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KRXNEPLBPUAAEP-UHFFFAOYSA-N Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(C(N)=O)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FGBYYIZFRTUYTL-UHFFFAOYSA-N Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Br)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IQOWCRXRIDZNJV-UHFFFAOYSA-N Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cc(Cl)c(Cl)cc3Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PLMMOAADYPFCPJ-UHFFFAOYSA-N Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccccc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZEJMWWLZBCGZTR-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Cl)cc3)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LQFZLIUXPKOECP-UHFFFAOYSA-N NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Cl)cc3)cc2)cc1 chembl_34 5.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +IUZWQZAEDBPILE-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cc(Cl)c(Cl)cc3Cl)cc2)cc1 chembl_34 6.0 [] [] [] gram-negative +RZEKVGVHFLEQIL-UHFFFAOYSA-N Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +HCKRMRPFQLUJFG-UHFFFAOYSA-N COc1ccc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(N)cc3)ccc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RZJQGNCSTQAWON-UHFFFAOYSA-N CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-negative +JHRZLUFASVLPLZ-SVBPBHIXSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O chembl_34, spark 5.0 4.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +HGTDUQHWIYPKRM-BBACVFHCSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34, spark 5.0 4.5 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-positive +GKXYYFJYSJZOBB-DZUOILHNSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34, spark 5.0 4.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +IVONMSJEDNIHFU-ORYMTKCHSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34, spark 5.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +JHRZLUFASVLPLZ-RRPNLBNLSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@H](CCCCN)C(=O)O chembl_34, spark 5.0 4.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +HGTDUQHWIYPKRM-KMSCUOMXSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34, spark 5.0 4.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-positive +GKXYYFJYSJZOBB-CRNKYVSFSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34, spark 5.0 4.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +IVONMSJEDNIHFU-MBEDZMRZSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34, spark 5.0 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +CNNUCXFZEAMSOB-KAYWLYCHSA-N CCCCCCCCCCCCCCCC(=O)N[C@H](CCCN)CC(=O)NCC(=O)NCC(=O)N[C@H](CCCN)CC(=O)O chembl_34, spark 4.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +DKXKRQOTEIKTCP-BAQBVXSRSA-N CCCCCCCCCCCCCCCC(=O)N[C@H](CCCN)CC(=O)N[C@H](CCCN)CC(=O)N[C@H](CCCN)CC(=O)N[C@H](CCCN)CC(=O)O chembl_34, spark 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SUIIYRXLOSKFRN-FQLXRVMXSA-N CCCCCCCCCCCCCCCC(=O)N[C@H](CCCN)CC(=O)NCCC(=O)NCCC(=O)N[C@H](CCCN)CC(=O)O chembl_34, spark 4.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +SSKRPHDOBXCUHF-VKONIRKNSA-N CCCCCCCCCCCC(=O)N[C@H](CCCN)CC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@H](CCCN)CC(=O)O)C(C)C)C(C)C chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YTQNXENPQFRJGI-BQYQJAHWSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2cnc(N3CCOCC3)nc2)c1OC chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DQACSDIFXYEAFK-CMDGGOBGSA-N COc1ncc(C2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1 chembl_34 7.0 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MMLDINXSLFMQNR-MDZDMXLPSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2cnc(N(C)C)nc2)c1OC chembl_34 7.0 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +WJLUMSFZZXALLZ-XPEPLJJZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)CCC(=O)C[C@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2cccnc2)c1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZBYVTTSIVDYQSO-UHFFFAOYSA-N NC(CC(=O)NO)C(=O)O chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KSXBMTJGDUPBBN-VPKNIDFUSA-N C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FACVKOZPUSZYOW-PLHAMHPESA-N CCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 5.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VPAYKVCGIALSKL-MUNZNRDXSA-N CCC[C@H](N)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UUAOFDSGHPZANS-JYJNAYRXSA-N CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VYJSVRKDOWMJOA-STQMWFEESA-N CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KBJKTAVMIXOPJZ-UWVGGRQHSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCOCN)C(=O)NCC(=O)O chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MZZGOOYMKKIOOX-VKHMYHEASA-N [N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O chembl_34 5.5 fungi +YCWQAMGASJSUIP-YFKPBYRVSA-N [N-]=[N+]=CC(=O)CC[C@H](N)C(=O)O chembl_34 6.0 fungi +JWYOAMOZLZXDER-UHNVWZDZSA-N N[C@H]1CCC[C@H]1C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VWHRYODZTDMVSS-UHFFFAOYSA-N NC(Cc1cccc(F)c1)C(=O)O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KJZNZFYFSBSEJD-MUGJNUQGSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCOCN)C(=O)NCC(=O)O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +RFZBRXGQXZMJIP-KKUMJFAQSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCOCN)C(=O)NCC(=O)O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +BGQWLIIVQCNXNT-JYBOHDQNSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1NC(=O)NC(=O)C1F)C(=O)O chembl_34 3.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +HWJPWWYTGBZDEG-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2 chembl_34, coadd_03_01-02-2020, spark 6.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HFTSMHTWUFCYMJ-FDNJTQOMSA-N Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N/O)c5nsc(N)n5)[C@H]4SC3)C2=O)C1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YVDBASINQXECGW-SSFJRRLOSA-N CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](CC(N)=O)O[C@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H](O)[C@H]2O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 7.0 [] [] [] acid-fast +XTXUUHJJISXWFY-UHFFFAOYSA-N C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3cc(C#N)nc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 6.0 [] [] [] gram-negative +UEPHWPDJZAZCOH-UHFFFAOYSA-N CONC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2c[nH]c3ccc(C)cc23)n(C)c1 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +KESMOWDPGATUGY-UHFFFAOYSA-N C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 6.0 [] [] [] gram-negative +CXKWCBBOMKCUKX-UHFFFAOYSA-M CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-] chembl_34 5.0 gram-negative +LYDZCXVWCFJAKQ-ZFGGDYGUSA-N COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1 chembl_34 7.0 5.5 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +QFFGVLORLPOAEC-SNVBAGLBSA-N N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +GZNACENTEXAZDR-UHFFFAOYSA-M CCCCCCCCCCCC[n+]1ccccc1.[I-] chembl_34 4.5 gram-negative +KSJOYCSSVGABBK-UHFFFAOYSA-N CCCCCCCCCCCCC(C(=O)O)N(CCN)CCN.Cl chembl_34 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +HCCZDBLWIXYZAQ-DPOPRUJFSA-N C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@H](/C=C/C1=O)[C@H]4O chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KTXXHDVVLZJXKJ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])s5)s4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 4.0 gram-positive +YWEQPIALAMMLPB-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])o5)s4)CC3)c(F)c2)C(=O)O1 chembl_34 8.0 4.0 gram-positive +YSAHGILSATXGGI-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(-c5ncc([N+](=O)[O-])n5C)s4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 gram-positive +DSRPYQXHWUDRBP-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCNCC3)c(F)c2)C(=O)O1 chembl_34 5.0 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +STCSTCYFNDYMLS-NXKNSNHSSA-N C/C(=C\c1ccc(O[C@@H]2O[C@H](C(C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OCO[C@H]2[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +LFHKNMMEABAJBZ-FJLRXKIYSA-N CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](NC(=O)/C(C)=C/c2ccc(O[C@@H]3O[C@H](C(C)=O)[C@@H](O)[C@@H]3O)c(O)c2)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-negative +HGGFSJSFAIZTED-PFYCAVHQSA-N CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](NC(=O)/C(C)=C/c2ccc(O[C@@H]3O[C@H](C(C)O)[C@@H](O)[C@@H]3O)c(O)c2)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-negative +MOXLOAWYYYKUQC-NCYXMAQRSA-N CC(=O)[C@H]1O[C@@H](Oc2ccc(/C=C(\C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-negative +WCATXUKFFKCOFW-WUFAIXFDSA-N C/C(=C\c1ccc(O[C@@H]2O[C@H](C(C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-negative +BPEHNBONCXLLJA-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1nc(Nn3c(=O)c4cc5c(=O)n(Nc6nc7c(c(=O)[nH]6)C(c6ccc([N+](=O)[O-])cc6)C6=C(CC(C)(C)CC6=O)N7)c(=O)c5cc4c3=O)[nH]c(=O)c1C2c1ccc([N+](=O)[O-])cc1 chembl_34 2.0 2.0 1.0 gram-positive +UCYCLZUYOQPMLV-UHFFFAOYSA-N Cc1n[nH]c2nc3c(c(=O)n12)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N3 chembl_34 2.0 2.0 1.0 gram-positive +IRRSXRBTGWXCBB-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1nc3[nH]ncn3c(=O)c1C2c1ccc([N+](=O)[O-])cc1 chembl_34 1.0 1.0 1.0 fungi +JCMALSYZLMWWOQ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[nH]c(=O)c1C2c1ccc([N+](=O)[O-])cc1 chembl_34 2.0 2.0 1.0 gram-positive +OFBMOQFVGDTWRQ-UHFFFAOYSA-N CC1=C(C)C(c2ccc([N+](=O)[O-])cc2)c2c(nc3[nH]nnn3c2=O)N1 chembl_34 2.0 2.0 1.0 gram-positive +FNMGRQWTGRKGBJ-FWIFLLPUSA-N CSc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 2.0 2.0 2.0 fungi +FNMGRQWTGRKGBJ-SOMKKVQBSA-N CSc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 2.0 2.0 2.0 fungi +AYINHTDFFTWXJN-IKIDERSSSA-N CSc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O chembl_34 2.0 2.0 2.0 fungi +NDOAMIHRNWFZRF-ZQYJXNEOSA-N CSc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 2.0 2.0 2.0 fungi +NDOAMIHRNWFZRF-WBHAXLBDSA-N CSc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 2.0 2.0 2.0 fungi +CWEYWZKAEIUBQD-AMSJEEIYSA-N CSc1nc2c(c(=S)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 2.0 2.0 2.0 fungi +NYUXIFWPFQAICO-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1nc3[nH]nc(-c4ccc(Cl)cc4)n3c(=O)c1C2c1ccc([N+](=O)[O-])cc1 chembl_34 2.0 2.0 2.0 fungi +YCNSOKPOMHVSFV-MUXKCCDJSA-N COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 chembl_34 2.0 2.0 1.0 gram-positive +ZHSVSGJQHMACKT-QDTIIGTASA-N CC1(C)CC(=O)C2=C(C1)Nc1nc(N/N=C\c3ccc(Cl)cc3)[nH]c(=O)c1C2c1ccc([N+](=O)[O-])cc1 chembl_34 2.0 2.0 1.0 gram-positive +APNLBOFOPGKBDN-VYYCAZPPSA-N CC1(C)CC(=O)C2=C(C1)Nc1nc(N/N=C\c3ccccc3)[nH]c(=O)c1C2c1ccc([N+](=O)[O-])cc1 chembl_34 2.0 2.0 1.0 gram-positive +FSSFJLMLYQNTAA-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1nc3n(N)c(-c4ccccc4)cn3c(=O)c1C2c1ccc([N+](=O)[O-])cc1 chembl_34 2.0 2.0 1.0 gram-positive +MOSHIHWHLNKPIY-UHFFFAOYSA-N Cc1cn2c(=O)c3c(nc2n1N)NC1=C(C(=O)CC(C)(C)C1)C3c1ccc([N+](=O)[O-])cc1 chembl_34 2.0 2.0 1.0 gram-positive +IYDYFVUFSPQPPV-PEXOCOHZSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O chembl_34, spark 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +FTSQGEWZFGNMEQ-SXGWCWSVSA-N Cc1ccc(-c2csc(N/N=C\c3ccco3)n2)cc1 chembl_34 4.0 [] [] [] fungi +DUWWCFGIRJNKHY-SXGWCWSVSA-N COc1ccc(-c2csc(N/N=C\c3ccco3)n2)cc1 chembl_34 5.0 [] [] [] fungi +FABYHGWSMPCBBC-PDGQHHTCSA-N C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1ccco1 chembl_34 4.0 [] [] [] fungi +IWMHYEBUYHXKSL-WQRHYEAKSA-N COc1ccc(-c2csc(N/N=C(/C)c3ccco3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RRYRCCQRHOPVAG-SXGWCWSVSA-N Cc1ccc(-c2csc(N/N=C\c3cccs3)n2)cc1 chembl_34 5.0 [] [] [] fungi +KKJAYSIKWWDGFJ-SXGWCWSVSA-N COc1ccc(-c2csc(N/N=C\c3cccs3)n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QLPPNSKYVXKPRT-PDGQHHTCSA-N C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1cccs1 chembl_34 4.0 [] [] [] fungi +KEVNGWJEEHKURK-WQRHYEAKSA-N COc1ccc(-c2csc(N/N=C(/C)c3cccs3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QJFLZCWGKFNQDC-MOSHPQCFSA-N C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1ccccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VQEWDVVMGSEDMV-NDENLUEZSA-N COc1ccc(-c2csc(N/N=C(/C)c3ccccn3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AFQWYLNRSFNGOL-ZDLGFXPLSA-N Cc1ccc(-c2csc(N/N=C\c3cccnc3)n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XYGWQULZYXRXOH-ZDLGFXPLSA-N COc1ccc(-c2csc(N/N=C\c3cccnc3)n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DWYPLJOPBULLQQ-MOSHPQCFSA-N C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ABWOLRLIZQMBCY-NDENLUEZSA-N COc1ccc(-c2csc(N/N=C(/C)c3cccnc3)n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VUDMSDJBZMZBDI-ZDLGFXPLSA-N Cc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HRRWOUAMCLMXOU-ZDLGFXPLSA-N COc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MMIZVWYOMIYJDL-MOSHPQCFSA-N C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YWNNNWZIDPNAMY-NDENLUEZSA-N COc1ccc(-c2csc(N/N=C(/C)c3ccncc3)n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MVLBPRAVJQELIN-XKZIYDEJSA-N Cc1ccc(-c2csc(N/N=C\c3cccc4ccccc34)n2)cc1 chembl_34 5.0 [] [] [] fungi +QTXBWNNRONOILJ-XKZIYDEJSA-N COc1ccc(-c2csc(N/N=C\c3cccc4ccccc34)n2)cc1 chembl_34 4.0 [] [] [] fungi +WABHGACBDVBIIG-JLPGSUDCSA-N C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1ccc2ccccc2c1 chembl_34 5.0 [] [] [] fungi +WETNKDSFYUYLLG-IWIPYMOSSA-N COc1ccc(-c2csc(N/N=C(/C)c3ccc4ccccc4c3)n2)cc1 chembl_34 4.0 [] [] [] fungi +BCOHZOWLEPHBDT-OCKHKDLRSA-N Cc1ccc(-c2csc(N/N=C\c3ccc4c(c3)OCO4)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KKVKGEUFPXGIDV-OCKHKDLRSA-N COc1ccc(-c2csc(N/N=C\c3ccc4c(c3)OCO4)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +COUPLIHRDNQQQT-NHDPSOOVSA-N Cc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PQCXZVQZHRZEGR-NHDPSOOVSA-N COc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AURYAMQXFDJFDF-UCQKPKSFSA-N C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)C1=CC2C=CC=CC2OC1=O chembl_34 4.0 [] [] [] fungi +MBEKRMGBYQLTCE-QRVIBDJDSA-N COc1ccc(-c2csc(N/N=C(/C)c3cc4ccccc4oc3=O)n2)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VELKRHLRXGRDEF-NWDGAFQWSA-N COc1cc(=O)oc2c1CO[C@@](C)(OC)[C@@]2(C)Br chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +LZWCFWLSHBIOLI-PIJUOVFKSA-N COc1c2c(oc(=O)c1Br)C(C)(Br)[C@](C)(OC)OC2 chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +HHOYYCAQWHQFFV-OCAOPBLFSA-N COc1cc(=O)oc2c1COC(C)(O)[C@H]2C chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +TURHTASYUMWZCC-UHFFFAOYSA-N Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 gram-negative +WCZQKPZMVDTBSI-BENRPQBGSA-N CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)NCCO)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PJRSUKFWFKUDTH-JWDJOUOUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)CC chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FOIXSVOLVBLSDH-UHFFFAOYSA-N [Ag+] chembl_34 5.0 5.0 gram-positive +UFHRNXHZZHHDOX-YYIZJUOFSA-N CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1cc[nH]c1 chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +NVRFGQJNKQLUPU-UHFFFAOYSA-N O=C(CCl)N1c2ccccc2Sc2ccccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JOMHSQGEWSNUKU-UHFFFAOYSA-N CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +PWWVAXIEGOYWEE-UHFFFAOYSA-N CC(CN1c2ccccc2Sc2ccccc21)N(C)C chembl_34 4.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KELICFBECUJMQB-MZBYMJKYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C chembl_34 6.0 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FCFNRCROJUBPLU-DNDCDFAISA-N CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O chembl_34, spark 5.0 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +VJQVHKGGWLPAML-XWCMJZBPSA-N C/C(O)=C1\C(=O)[C@H](CC(C)C)N(CCC(C)C/C=C/C(C)C)C1=O chembl_34 6.0 ['3-acyl tetramic acids', 'Open-chain polyketides'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HZQRATOABKBXJZ-STTLGUQMSA-N C=C(NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CS[C@@H](C)[C@H]2NC(=O)C(=C)NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CS[C@@H](C)[C@@H](NC(=O)[C@H](CCCNN)NC(=O)[C@@H]4CS[C@@H](C)[C@@H](NC(=O)[C@@H]5CSC[C@@H](NC(=O)/C(=C\C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(=C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N5)C(=O)N5CCC[C@H]5C(=O)NCC(=O)N4)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N3)[C@H](C)SC[C@H](NC2=O)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)N1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZYXJYTXUPHCRPW-RXOSUKJUSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@H](O)[C@@H](NC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HSJOLKZRZATBAP-UHFFFAOYSA-N NCCCCCCCCCCCCNCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(N)=O chembl_34, spark 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NKANXQFJJICGDU-QPLCGJKRSA-N CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GKIRPKYJQBWNGO-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NPGNOVNWUSPMDP-UTEPHESZSA-N CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C chembl_34 6.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LQGUCZSKAZXSQC-NPZHTUCFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C chembl_34 6.0 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RTJDQHIOPWZCKU-REEKNUTPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CNC(=N)N)NC(=O)[C@H](CNC(=N)N)NC(=O)[C@@H](C)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C chembl_34 6.0 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XPNZOLMCFUDSFM-HMRALNJJSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1cnc[nH]1)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C chembl_34 6.0 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JNLPITYQCMSJCN-PTDNRLDHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CNC(=N)NC(=O)[C@@H](N)CNC(=N)N)[C@@H](C)CC)C(C)C)C(C)C)C(=O)NC(=N)NC[C@H](N)C(=O)N[C@H](C(=O)NC(=N)NC[C@H](N)C(=O)NC(=N)NC[C@H](N)C(N)=O)C(C)C chembl_34 6.0 6.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QXTWSUQCXCWEHF-JXMROGBWSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12 chembl_34, spark 7.75 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NQDJXKOVJZTUJA-UHFFFAOYSA-N Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VDCQIVRMWDVLNY-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(Br)cc1)c1cccc(Cl)c1 chembl_34 5.0 [] [] [] gram-positive +YOJPBYWPQQFNLH-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(I)cc1)c1cccc(Cl)c1 chembl_34 5.0 [] [] [] gram-positive +KTECTBPJXKSGGM-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccccc1I)c1cccc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IZSZWDOQLQDLKW-UHFFFAOYSA-N S=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccc(Br)cc1 chembl_34 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SFTKTKJWXQLBPP-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccccc1Br)c1cccc(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZYYHJRMKWZDLNF-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cccc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IVPBBEUEZLPAHM-UHFFFAOYSA-N S=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccc(I)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DQHOETARMDVXOE-UHFFFAOYSA-N Cc1ccc(NC(=S)NNC(=O)c2cccc(Cl)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UHBZBKJCDFTIJH-UHFFFAOYSA-N COc1ccc(NC(=S)NNC(=O)c2cccc(Cl)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GTMHEDSSWXSLFN-UHFFFAOYSA-N O=C(NNC(=S)Nc1cc(F)ccc1F)c1cccc(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UADPOYBIVZDIIB-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccccc1)c1cccc(Cl)c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AYKLTOXTRAXDGM-UHFFFAOYSA-N O=C(NNC(=S)Nc1c(F)cccc1F)c1cccc(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XEEMRZODAMAXOV-UHFFFAOYSA-N S=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccccc1 chembl_34 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AFWAEMBKWNQMMB-UHFFFAOYSA-N S=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccccc1Br chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +JKDGKKUPPOSWQU-UHFFFAOYSA-N S=c1[nH]nc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 chembl_34 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RZWFUARVNKZWGI-UHFFFAOYSA-N Fc1cccc(F)c1-n1c(-c2cccc(Cl)c2)n[nH]c1=S chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +POFNEUHKAQIWLB-UHFFFAOYSA-N Fc1ccc(F)c(-n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +OUQFGVHMYWBHHY-UHFFFAOYSA-N Cc1ccc(-n2c(-c3cccc(Cl)c3)nn(CN3CCCC3)c2=S)cc1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +CLEBRFPBJMMMLO-UHFFFAOYSA-N S=c1n(CN2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccc(Br)cc1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +SQXVHNGSPGDESL-UHFFFAOYSA-N S=c1n(CN2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccccc1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +YICJGYIVIPYZBM-UHFFFAOYSA-N COc1ccc(-n2c(-c3cccc(Cl)c3)nn(CN3CCCC3)c2=S)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IXFFEGJFYJTVKD-UHFFFAOYSA-N S=c1n(CN2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccc(I)cc1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +YMSGAFSULONYBY-UHFFFAOYSA-N S=c1n(CN2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccc(Cl)cc1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +ROLZEDBHHCSXCB-UHFFFAOYSA-N Fc1ccc(-n2c(-c3cccc(Cl)c3)nn(CN3CCCC3)c2=S)cc1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +QWHONDCGNQWVMZ-UHFFFAOYSA-N Fc1ccc(F)c(-n2c(-c3cccc(Cl)c3)nn(CN3CCCC3)c2=S)c1 chembl_34, spark 4.0 3.25 [] [] ['Alkaloids'] gram-positive +SUWAWZQBOMWIIU-UHFFFAOYSA-N Fc1cccc(F)c1-n1c(-c2cccc(Cl)c2)nn(CN2CCCC2)c1=S chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +NSUJFIIQVWGSDT-UHFFFAOYSA-N S=c1n(CN2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccccc1Br chembl_34, spark 3.5 3.0 [] [] ['Alkaloids'] gram-positive +IILBXXQPIBNYTC-UHFFFAOYSA-N S=c1n(CN2CCCC2)nc(-c2cccc(Cl)c2)n1-c1ccccc1I chembl_34, spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +NFAZOHBUQQUMSC-QHLQSZNQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nc(-c4ccccc4)cs3)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VZRRNTSZAQWYEE-SIANOALPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nnnn3-c3ccccc3)C(=O)O[C@]12C chembl_34 6.5 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TWLOUNAGJGKRBS-SOCBPHIGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)NCCCSc1nc2cc([N+](=O)[O-])ccc2[nH]1 chembl_34 6.0 5.0 gram-positive +UNPOTYMNJKSLKS-MDBQQGJKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)NCCCSc1ncnc2[nH]ncc12 chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UIXSHZFCPNTJPB-WGSVAJOSSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)NCCCSc1nc2ccccc2o1 chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IKXANLGOCAHXSL-WOOSPUATSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nc4cc(OC)ccc4s3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VVDQMYFYZMPTCO-SIANOALPSA-N CCCc1cnc(SCCCN2C(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]23)nc1 chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FHLCZMNDDLQJDI-QFKNRWPUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3ccoc3C)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CTFHXKSHNGGKSQ-DKFWSEBFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nnc(C)s3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DVDABXYWKJKOHH-VOBSHDTNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nccc(C)n3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TZNQOWGGGWYOLC-JXBVCSFISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3ccccn3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AAJOCPMBIWENHD-UCINZNMXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nnnn3C)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NXSBCNBWXPTXCS-GKSAZHQRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nc(C)cc(C)n3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NTNLROPBHILRNN-AGLQKNOTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nc4ccccc4[nH]3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QHUBAKCSOGBLNT-FKJRNPDTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nc(-c4cccnc4)c[nH]3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DRSKNGOBUBVDBH-JHWLGCSPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nccs3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XTUSFVFSCCHJDP-UCINZNMXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nncs3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LRZNPBFFXVSOFI-FUDIOJNDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QWFLCBXXMUKEKS-UHFFFAOYSA-N CCOC(=O)c1cn(C)c2c(ccc3c2nnn3Cc2ccccc2)c1=O chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JFJOELPIKILBHO-UHFFFAOYSA-N CCOC(=O)c1cn(CC)c2c(ccc3c2nnn3Cc2ccccc2)c1=O chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JTIVTRSXDXGBTO-UHFFFAOYSA-N C=CCn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JXHRQQRJMLWQOS-UHFFFAOYSA-N CCCCn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DGLJHPAKJKHZNZ-UHFFFAOYSA-N CCOC(=O)c1cn(C(C)(C)C)c2c(ccc3c2nnn3C)c1=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZJAYVQKOSQNADC-UHFFFAOYSA-N C=C(C)Cn1cc(C(=O)OCC)c(=O)c2ccc3c(nnn3C)c21 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CVEFQQHJEIIIJW-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CC2)c2c(ccc3c2nnn3C)c1=O chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PGPIHFZDLOPXDQ-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CCC2)c2c(ccc3c2nnn3C)c1=O chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WNYSDXRAOGJTSJ-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SWVBQASTYIZIBN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21 chembl_34 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RCCIRMZVJMGVDM-UHFFFAOYSA-N C=CCn1cc(C(=O)O)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GLCDACSNUVCEFL-UHFFFAOYSA-N CCCCn1cc(C(=O)O)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JVQLQNGNMXNYCB-UHFFFAOYSA-N Cn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3C(C)(C)C chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CNRJRDOPMKJKOH-UHFFFAOYSA-N C=C(C)Cn1cc(C(=O)O)c(=O)c2ccc3c(nnn3C)c21 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JBWGRMQZBPPIBI-UHFFFAOYSA-N Cn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3CC1CC1 chembl_34 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PFFSPKRDCXDZJF-UHFFFAOYSA-N Cn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3CC1CCC1 chembl_34 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CCTBSELWWCTWKY-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2ccc3c(nnn3C)c21 chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XKCIRPUDEMBFTR-CVEARBPZSA-N C=C1C[C@@H](C(=O)N2CCOCC2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1 chembl_34 5.0 [] [] [] gram-positive +DFYPIKJPJOVHCA-AEFFLSMTSA-N C=C1C[C@@H](C(=O)Nc2ccccc2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1 chembl_34 6.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +KGAZORWGMAHHIJ-QAPCUYQASA-N C=C1C[C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1 chembl_34 6.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +UTFRWWODXRPYAQ-QAPCUYQASA-N C=C1C[C@@H](C(=O)Nc2ccc(O)cc2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +HIJWEPZABLGCBA-ZBFHGGJFSA-N C=C1C[C@@H](C(=O)Nc2ccc(F)cn2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1 chembl_34 5.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +DRFPXXGXACDSEP-ZBFHGGJFSA-N C=C1C[C@@H](C(=O)Nc2ccc(F)c[n+]2[O-])N(C(=O)[C@H](CCCC)CN(O)C=O)C1 chembl_34 6.0 gram-positive +ZEAPNFUSQLULCV-CABCVRRESA-N C=C1C[C@@H](C(=O)Nc2ncc(C)s2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1 chembl_34 6.0 5.0 [] ['Linear polyketides'] ['Amino acids and Peptides'] gram-positive +JIAXZRYRUIXAFG-MSOLQXFVSA-N C=C1C[C@@H](C(=O)N2CCOCC2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 chembl_34 5.0 [] [] [] gram-positive +YDHCDKWXGWFEAE-WBVHZDCISA-N C=C1C[C@@H](C(=O)NC2CC2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 chembl_34 6.0 5.0 [] [] [] gram-positive +MKSGSCKJTMEBGN-QUCCMNQESA-N C=C1C[C@@H](C(=O)Nc2ccccc2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 chembl_34 6.0 [] [] [] gram-positive +LRBXZPQITPVCST-XLIONFOSSA-N C=C1C[C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 chembl_34 6.0 5.0 [] [] [] gram-positive +HQFDIVVRNDWDRG-AEFFLSMTSA-N C=C1C[C@@H](C(=O)Nc2ccc(F)cn2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +KFKJLSHOXGPUMI-AEFFLSMTSA-N C=C1C[C@@H](C(=O)Nc2ccc(F)c[n+]2[O-])N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 chembl_34 7.0 6.0 gram-positive +KBXXLFWIFHCVTA-SJORKVTESA-N C=C1C[C@@H](C(=O)Nc2ncc(C)s2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PVBRMWPPODGZQF-FOKLQQMPSA-N CO/N=C1\CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +HVLWJGFOJZJVHC-WYMPLXKRSA-N CCO/N=C1\CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DGKMHYKBMWWPPC-WYMPLXKRSA-N CNC1C/C(=N\OC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +LSFTUKLDNLLZRF-DHRITJCHSA-N CCO/N=C1\CC(NC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +QHVVYFVEHHZXGO-AUEPDCJTSA-N CO/N=C1\CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YMLHRJLQZOWJMP-BHGWPJFGSA-N CCO/N=C1\CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YGCFZTIFWBWBBM-BHGWPJFGSA-N CNC1C/C(=N\OC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +REJKDMLGFDEVFK-BRJLIKDPSA-N CCO/N=C1\CC(NC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NGMYGIINULLEET-KBKYJPHKSA-N CCO/N=C1\CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +PEXZAAUSLNFUGA-NHJFCQQRSA-N CO/N=C1\CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CNFRDSQEJFYIGU-NNJSOMSFSA-N CCO/N=C1\CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VMOZKAMQUUYVKV-SSDVNMTOSA-N CO/N=C1\CC(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 5.0 6.5 [] [] ['Alkaloids'] gram-negative +MYBGGOQPMJRNTC-LSHDLFTRSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C/C(=N/OC)CC(N)C3)c(F)c21 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +FMDBRRXXNIHBGV-LSHDLFTRSA-N CO/N=C1\CC(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BFEFHAHFFFXJIT-FOKLQQMPSA-N CCO/N=C1\CC(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AVAPZTCNKOXTGW-FOKLQQMPSA-N CNC1C/C(=N\OC)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +WXJQYALOYUYNRS-WYMPLXKRSA-N CCO/N=C1\CC(NC)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +WFGMTKYVEZAYDW-KIBLKLHPSA-N CO/N=C1\CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +HNQZNFAFMWZBHJ-UHFFFAOYSA-N O=C1CCCc2nc(-c3ccccc3)ccc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OURFQBLSNQLOGI-UHFFFAOYSA-N Cc1ccc(-c2ccc3c(n2)CCCC3=O)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ONRIYMNONIBKPN-UHFFFAOYSA-N COc1ccc(-c2ccc3c(n2)CCCC3=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RRUSYRCSLDWLLL-UHFFFAOYSA-N O=C1CCCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZZIREKIKUDJMEC-UHFFFAOYSA-N O=C1CCCc2nc(-c3ccc(Cl)s3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PFGIEZVMHOGFPU-UHFFFAOYSA-N O=C1CCCc2nc(-c3ccc(Br)s3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FFFKMBZYGLXGJB-UHFFFAOYSA-N CC1(C)CC(=O)c2ccc(-c3ccccc3)nc2C1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KLPDDEYLSGVAJD-UHFFFAOYSA-N Cc1ccc(-c2ccc3c(n2)CC(C)(C)CC3=O)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JWEICBYHQNIUIA-UHFFFAOYSA-N COc1ccc(-c2ccc3c(n2)CC(C)(C)CC3=O)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IECZTXWMGGJRON-UHFFFAOYSA-N CC1(C)CC(=O)c2ccc(-c3cccs3)nc2C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZZIZEBKQNDBMKA-UHFFFAOYSA-N CC1(C)CC(=O)c2ccc(-c3ccc(Cl)s3)nc2C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FQPDSDIDDBHISM-UHFFFAOYSA-N CC1(C)CC(=O)c2ccc(-c3ccc(Br)s3)nc2C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MCAPUDZAASUBBW-NEAAHOCMSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N(CCCCCCc1cn(CCCCCc2c[nH]c(N)n2)nn1)CCc1ccccn1.Cl chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PITWHLSSBGPANG-VLPNLWHISA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N(CCCCCCc1cn(CCCCCCc2c[nH]c(N)n2)nn1)CCc1ccccn1.Cl chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TVVJCBBFHLJZDT-AJPBRKRASA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N(CCCCCCc1cn(CCCCCCCc2c[nH]c(N)n2)nn1)CCc1ccccn1.Cl chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DHIQJLVNBBRMIE-UANXYBPYSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCCCc1c[nH]c(N)n1.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YEBRXWIVXPSDSH-VMJXPXJZSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCCCCc1c[nH]c(N)n1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VBTJHBWNRWXDGT-DIWPWVMZSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCCCCCc1c[nH]c(N)n1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JEKOQMJNSRLMIE-NIFMGCQOSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCn1cc(CCCCCc2c[nH]c(N)n2)nn1.Cl chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +VQNJZELFHDSZNX-WCUCWRMLSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCn1cc(CCCCCc2c[nH]c(N)n2)nn1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OXRGNJOEHADZPH-OXQOHEQNSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cccnc3)cc2)CC1)C(=O)NO chembl_34, spark 4.25 gram-negative +RECZGUILBPOLER-OXQOHEQNSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccncc3)cc2)CC1)C(=O)NO chembl_34, spark 6.0 gram-negative +BGMLRMYNTMCKBD-DNVCBOLYSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cccs3)cc2)CC1)C(=O)NO chembl_34, spark 5.25 gram-negative +LUBBSDRAWJIGCU-MLGOLLRUSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3cncs3)cc2)CC1)C(=O)NO chembl_34, spark 4.5 [] [] ['Alkaloids'] gram-negative +XSZJRXSXBWDQIM-WZONZLPQSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccc(N4CCOCC4)cc3)cc2)CC1)C(=O)NO chembl_34, spark 5.25 [] [] ['Alkaloids'] gram-negative +VDIMAFIACGSBAY-IIBYNOLFSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(O)cc3)cc2)CC1)C(=O)NO chembl_34, spark 6.0 gram-negative +PMZMHGQYLUMAAU-IIBYNOLFSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N)cc3)cc2)CC1)C(=O)NO chembl_34, spark 6.0 gram-negative +GTDGFYKUFMXPAI-IIBYNOLFSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(Cl)cc3)cc2)CC1)C(=O)NO chembl_34, spark 5.25 gram-negative +GXLPANUCGDDVAH-IIBYNOLFSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(F)cc3)cc2)CC1)C(=O)NO chembl_34, spark 6.0 gram-negative +YUXNOHUYFPDSCM-IIBYNOLFSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)CC1)C(=O)NO chembl_34, spark 5.25 gram-negative +ZHCLMQVPKNSSCE-WZONZLPQSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CC#N)cc3)cc2)CC1)C(=O)NO chembl_34, spark 5.25 gram-negative +FBNDPTOYIWHJKI-VGOFRKELSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CO)cc3)cc2)CC1)C(=O)NO chembl_34, spark 5.0 gram-negative +FVDMNHPWCUHPEX-QFQXNSOFSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CC1)C(=O)NO chembl_34, spark 5.0 gram-negative +CEAFCCIILHKECC-CJFMBICVSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CCOCC4)cc3)cc2)CC1)C(=O)NO chembl_34, spark 5.5 gram-negative +VPNFEIOEFCUCOJ-CJFMBICVSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CCNCC4)cc3)cc2)CC1)C(=O)NO chembl_34, spark 5.0 gram-negative +TZAOADWGCUDGTN-NRFANRHFSA-N CC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO chembl_34, spark 5.0 5.0 gram-positive +RHCXPLPMJZEDSM-FQEVSTJZSA-N CC(C)(O)[C@@H](NC(=O)N1CCC(c2ccc(-c3ccccc3)cc2)CC1)C(=O)NO chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +SIVILNBKTVDFQQ-IBGZPJMESA-N CC(C)(O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccccc3)cc2)CC1)C(=O)NO chembl_34, spark 6.0 [] [] [] gram-negative +ICALIFPVALCWRY-OAQYLSRUSA-N NC[C@@H](NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO chembl_34, spark 5.0 gram-negative +VMHKUNCVQNGEJS-DYESRHJHSA-N C[C@@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO chembl_34, spark 5.0 5.0 gram-positive +SFYISUPIFOZKLQ-CXAGYDPISA-N C[C@@H](O)[C@@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO chembl_34, spark 6.0 6.0 gram-positive +SRSVRACVPWREJZ-VGOFRKELSA-N C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO chembl_34, spark 5.0 gram-negative +ZSKNDLGCDCAKBM-DYESRHJHSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)NO chembl_34, spark 6.0 gram-negative +CLSVZDVMSBFQPQ-FOIQADDNSA-N C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccc(-c3ccccc3)cc2)CC1)C(=O)NO chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +HPQPBKRFFVJYJP-CZUORRHYSA-N C[C@@H](O)[C@@H](NC(=O)N1CCC(C#Cc2ccccc2)CC1)C(=O)NO chembl_34, spark 5.0 gram-negative +YLVGLJJNXSCIJZ-UHFFFAOYSA-N Cc1cccc2cc(CNc3ccccc3)c(Cl)nc12 chembl_34 4.5 [] [] ['Alkaloids'] fungi +HPGVRJZITWNCQH-UHFFFAOYSA-N Cc1cccc2cc(CNc3ccc(Cl)cc3)c(Cl)nc12 chembl_34 4.5 [] [] [] fungi +QBYFZZHYFMCUIB-UHFFFAOYSA-N Cc1cccc2cc(CNc3ccc(F)cc3)c(Cl)nc12 chembl_34 4.5 [] [] ['Alkaloids'] fungi +GICMQKGSTIDLKR-UHFFFAOYSA-N Cc1cccc2cc(CNc3ccc(F)c(Cl)c3)c(Cl)nc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GZDDLYPKHYDCJM-UHFFFAOYSA-N Cc1cccc2cc(CNc3ccc(Cl)c(Cl)c3)c(Cl)nc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FFCIHZXTBGOBQO-UHFFFAOYSA-N Cc1ccc(NCc2cc3cccc(C)c3nc2Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ACVPESYWWGHIOM-UHFFFAOYSA-N COc1ccc(NCc2cc3cccc(C)c3nc2Cl)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AOZGHKKQQMJMRR-UHFFFAOYSA-N Cc1cccc2cc(CNc3ccc(Br)cc3)c(Cl)nc12 chembl_34 4.5 [] [] [] fungi +RFXSUORSQYJOKM-UHFFFAOYSA-N Cc1cccc2cc(CNc3cccc(Cl)c3)c(Cl)nc12 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VJUBLZSPSVPEQK-UHFFFAOYSA-N Cc1cccc2cc(CNc3ccc([N+](=O)[O-])cc3)c(Cl)nc12 chembl_34 4.0 fungi +CBOSMDBYXYCFNI-UHFFFAOYSA-N Cc1ccccc1NCc1cc2cccc(C)c2nc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +HOCKXJJLOROBPD-UHFFFAOYSA-N Cc1cccc(NCc2cc3cccc(C)c3nc2Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GUMVZIFOPKIEGP-UHFFFAOYSA-N Cc1cccc2cc(CNc3ccccc3Cl)c(Cl)nc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QZAREIXBDJCHKW-UHFFFAOYSA-N Cc1cccc2cc(CNC3CCCCC3)c(Cl)nc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KSBROIBBHDEIFA-UHFFFAOYSA-N Cc1cccc2cc(CNCc3ccccc3)c(Cl)nc12 chembl_34 4.5 [] [] ['Alkaloids'] fungi +AHTORQROGTVTDM-UHFFFAOYSA-N CCCCNCc1cc2cccc(C)c2nc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +XESUNYHJOXXRLN-UHFFFAOYSA-N COc1cc(CCCOS(=O)(=O)O)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +MLUOXHJNDYDFBU-UHFFFAOYSA-N COc1c([N+](=O)[O-])c(CCCO)cc2c([N+](=O)[O-])c(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 3.0 3.0 fungi +IPXLWNHQGOPTBT-UHFFFAOYSA-N COc1cc(CCCN2CCOCC2)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QIEVCXUJKXIWRY-UHFFFAOYSA-N COc1ccc(-c2cc3cc(CCCOC(=O)CCl)cc(OC)c3o2)cc1OC chembl_34 3.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +CPAUEIICKFHUBY-UHFFFAOYSA-N COc1cc(CCC(=O)O)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.5 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +VPEHJSAXUDFHAY-FPQMYIDKSA-N COc1cc(CC/C=C(\C=O)Cc2cc(OC)c3oc(-c4ccc5c(c4)OCO5)cc3c2)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 5.0 5.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +XLPLOIINLMYCTJ-GEVRCRHISA-N COc1cc(CC/C=N/NC(N)=O)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 5.0 [] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +XUVAZRUQVUHHHL-GEVRCRHISA-N COc1cc(CC/C=N/NC(N)=S)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VTXWRQAPFRUSIW-LUOAPIJWSA-N COc1cc(CC/C=N/OC(=O)c2ccccc2)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 4.0 [] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +OAJSFYPWKIYSNN-UHFFFAOYSA-N COc1cc(CCCOC(=O)CCl)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +KOUYRIXNPBTZIN-UHFFFAOYSA-N COc1cc(CCCOC(C)=O)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +FNFWPJSETPVBAA-UHFFFAOYSA-N CCN(CC)CCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +CEVOCNZOYXPUDA-UHFFFAOYSA-N COc1cc(CCCCl)cc2c([N+](=O)[O-])c(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 5.0 fungi +QENDUWNXZQWLCR-UHFFFAOYSA-N COc1cc(CCCO)cc2c(N)c(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +OZQABQSOGNGXDR-CGOBSMCZSA-N COc1cc(CC/C=N/O)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +UQCNLFWISYOGMS-HWKANZROSA-N COc1cc(CC/C=C/C(C)=O)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +ZHKYORMVBNYTFM-TXNBCWFRSA-N COc1cc(CC/C=N/OC(=O)CCl)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 5.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +MCOSBGZIVGTGPK-UHFFFAOYSA-N COc1cc(CCCOC(=O)CN2CCOCC2)cc2cc(-c3ccc4c(c3)OCO4)oc12 chembl_34 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +CVAULCQXHVZOND-WNZCZLLESA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C.O=C(O)C(F)(F)F chembl_34 5.0 5.0 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +SDBQHSRFDQFNLL-AXBUKFPHSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)C(C)C)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C)C(C)C.O=C(O)C(F)(F)F chembl_34 5.0 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QYOYTDPPYYKFRN-WLVAGIBPSA-N NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] fungi +YQAIQHRIDVAYMT-HNPQYTQHSA-N CC(C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C.O=C(O)C(F)(F)F chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +OYRBDQKUUIQSKN-UKOKCHKQSA-N NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +SYYUCJILGWNZAM-JUHVCRSZSA-N CC[C@@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ONEKHCVQGNBQQE-DJKAKHFESA-N C[C@H](NC(=O)CNC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +XLBXYYNSHMROAS-FERBBOLQSA-N N[C@@H](Cc1ccccc1)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 5.0 [] [] [] fungi +CHLNVYXXAXBAHI-FYZYNONXSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C(F)(F)F chembl_34 4.0 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QUTMYNWUHMLUQM-FERBBOLQSA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ITCOWOVATIICJS-YEPSODPASA-N CC(=O)O[C@H](C)C[C@H](O)[C@@H]1C=CC(=O)O1 chembl_34, spark 5.0 4.5 [] [] ['Polyketides'] gram-positive +POCKQULRVIQPNQ-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Br)c(O)c1ncccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XKDRVHWZEFSQIH-UHFFFAOYSA-N COC(=O)c1c(N)oc2c1c(Br)c(O)c1ncccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CWFQYTQAZUFCSD-UHFFFAOYSA-N COC(=O)c1c(N)oc2c1c(C)c(O)c1ncccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HOITWPCHSASYDH-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(C)c(O)c1ncccc12 chembl_34 5.0 [] [] [] fungi +OSHZPAVBKNUCRB-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1cccc(F)c1)c(O)c1ncccc12 chembl_34 4.0 [] [] [] fungi +KAZOOSRDCUCABD-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(F)cc1)c(O)c1ncccc12 chembl_34 4.0 [] [] [] fungi +GERHOKHHYPCLAJ-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(Br)cc1)c(O)c1ncccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KANACYFJQABPNA-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(Cl)cc1)c(O)c1ncccc12 chembl_34 5.5 [] [] [] fungi +LNQRLXYWZAMYRQ-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccccc1)c(O)c1ncccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JCFPLPNSOWXVFW-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(F)c(F)c1)c(O)c1ncccc12 chembl_34 6.0 [] [] [] fungi +OLCXFJQGLXTEMQ-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1cccc(C)c1)c(O)c1ncccc12 chembl_34 5.0 [] [] [] fungi +HQAMQHJXSDEIBC-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(C)c(C)c1)c(O)c1ncccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MRNAPBIZGVJXIK-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(O)cc1)c(O)c1ncccc12 chembl_34 5.0 [] [] [] fungi +MVZCTLXTJKKMRJ-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(OC)cc1)c(O)c1ncccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UYGITIWBYABQSE-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(C)cc1)c(O)c1ncccc12 chembl_34 5.0 [] [] [] fungi +PZQQJEAYPGICFE-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1cccc(Cl)c1)c(O)c1ncccc12 chembl_34 5.0 [] [] [] fungi +RQKBPFDQICQADA-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(SC)c(O)c1ncccc12 chembl_34 4.5 [] [] ['Alkaloids'] fungi +XANOHHKWXONNRK-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(SCC)c(O)c1ncccc12 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +FTFMEGVMMWHXTN-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Cl)c(O)c1ncccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZZDTVYJYMRSNQL-UHFFFAOYSA-N Cc1ccc2cccnc2c1[N+](=O)[O-] chembl_34 4.0 fungi +IZUVDCWIMNHEJC-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCn3cncn3)cc(OCCCCn3cncn3)c12 chembl_34, spark 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RGZCQCZIWQBGQX-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCn3cncn3)cc(OCCCCn3cncn3)c12.Cl chembl_34 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KPHKIPNDVJAQJG-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCn3cncn3)ccc12 chembl_34, spark 5.5 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WZMUNDBXBLZTML-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCn3cncn3)cc(OCCCCCn3cncn3)c12 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RZZPVKDCXCPNHP-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCn3cncn3)ccc12.Cl chembl_34 6.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OGVUCONOCCHEPK-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCn3cncn3)ccc12 chembl_34, spark 5.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MUBKQPGFFWRDCW-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCCn3cncn3)cc(OCCCCCCn3cncn3)c12 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GRUJVIPWGPKHET-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCCn3cncn3)ccc12 chembl_34, spark 5.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YVQRJZWWZVRTAW-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3ccc(Cn4cncn4)cc3)ccc12.Cl chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XEAXPYKXHXCDPR-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3ccc(Cn4cncn4)cc3)cc(OCc3ccc(Cn4cncn4)cc3)c12.Cl chembl_34 5.0 5.0 5.0 [] [] [] fungi +HSHNITRMYYLLCV-UHFFFAOYSA-N Cc1cc(=O)oc2cc(O)ccc12 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QNVWGEJMXOQQPM-UHFFFAOYSA-N Cc1cc(=O)oc2cc(O)cc(O)c12 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HYEIBSWGGWBNIM-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3ccc(Cn4cncn4)cc3)ccc12 chembl_34, spark 4.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +OVGKVBBHAKSPQI-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3ccc(Cn4cncn4)cc3)cc(OCc3ccc(Cn4cncn4)cc3)c12 chembl_34, spark 4.0 4.5 4.0 [] [] [] gram-negative +ZHGRCMFDVGOJCS-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCCBr)ccc12 chembl_34, spark 4.0 3.25 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BWDZTJPHKMVHSI-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCBr)ccc12 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JGJXPBKQVRMIDC-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCBr)ccc12 chembl_34, spark 4.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VUTMVGCVUHTYNS-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCBr)cc(OCCCCCBr)c12 chembl_34, spark 4.0 3.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XSFWAVOPRGUHCE-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCOc3ccc4c(C)cc(=O)oc4c3)ccc12 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DVBIXHXWFXVSFW-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCOc3ccc4c(C)cc(=O)oc4c3)ccc12 chembl_34, spark 4.0 3.5 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DSPZRPPCPDWPBK-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCBr)cc(OCCCCBr)c12 chembl_34, spark 4.0 3.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IVJFVRIAAZGVEU-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCCBr)cc(OCCCCCCBr)c12 chembl_34, spark 4.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FGXURSFATNJDPP-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3ccc(CBr)cc3)cc(OCc3ccc(CBr)cc3)c12 chembl_34, spark 4.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ACVGLZRESIDOIW-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCCOc3ccc4c(C)cc(=O)oc4c3)ccc12 chembl_34, spark 4.0 3.75 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QBGIPCUNEACMAV-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3ccc(CBr)cc3)ccc12 chembl_34, spark 4.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RDSXBWOSBYGZLK-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)ccc12 chembl_34, spark 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RXPLJDMUUSFLGS-NVZBOMDMSA-N CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SCEUWZKULWXOCB-IXGMZGHESA-N CC/C=N\C(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YIWYELFQXJJYJP-NQNODIOFSA-N CCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KMBSBEAUIPXINH-DEIUECOZSA-N CCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PKPSEDWZJQPLOU-NKOZUHCVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NC3CCCCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DAZGAOXZRMMFPQ-FGYVJHOESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCC(=O)NC(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SKBPKTPNSQVRFQ-FGYVJHOESA-N CCCNC(=O)CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MGFWWJBSMCEOSR-RDTXWAMCSA-N C[C@@H](O)[C@@H](NC(=O)NCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO chembl_34, spark 4.75 gram-negative +ATIZCUSSSKMCKM-DNVCBOLYSA-N C[C@@H](O)[C@@H](NC(=O)NCCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO chembl_34, spark 4.0 gram-negative +FRRPRZPPVVXFEE-PMYDAVCKSA-N C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccc(C#Cc3ccccc3)cc2)C1)C(=O)NO chembl_34, spark 4.5 gram-negative +WZQOKONWHOKILD-PMYDAVCKSA-N C[C@@H](O)[C@@H](NC(=O)N1CCC(c2cccc(C#Cc3ccccc3)c2)C1)C(=O)NO chembl_34, spark 5.0 gram-negative +MNDIBTAFPUIEAR-PNWAUMQTSA-N C[C@@H](O)[C@@H](NC(=O)N1CCCC(c2ccc(C#Cc3ccccc3)cc2)C1)C(=O)NO chembl_34, spark 4.75 gram-negative +JYMZSYTWTONPKT-DNVCBOLYSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(-c3ccccc3)cc2)CC1)C(=O)NO chembl_34, spark 6.0 [] [] [] gram-negative +UECLKCDXMYXTJW-BXUZGUMPSA-N C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)NO chembl_34, spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +XBAAVWKNUVDABL-OXQOHEQNSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccn3)cc2)CC1)C(=O)NO chembl_34, spark 4.75 gram-negative +IUEQDTMAMMDMQA-DNVCBOLYSA-N C[C@@H](O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cnccn3)cc2)CC1)C(=O)NO chembl_34, spark 4.75 gram-negative +LJXRZVUYTVHLCK-CJZNAICTSA-N CC/C=N/C(=O)CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XLMRCSDXBFVUEC-GRNCZDDASA-N CCCCNC(=O)CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UTPLXMPKZPLCLL-UOPCVGOYSA-N CCCCCNC(=O)CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IFRHKIQTJNIYNF-AZJYJEEXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCc3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GYRFKARTGPBXMW-LUUXXVPBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCc3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DLGZGGKGRDKISD-LYNPSQTHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UMIBXNBPVYNTHW-LYNPSQTHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCc3ccc(O)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WYGBTUOLMFGVPV-LYNPSQTHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NCCc3ccccc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CUSVBOKTOMSKDI-OHBKELMRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NC3CCCCC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IGEYNQPAYXTVBK-UOPCVGOYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCCC(=O)NC(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XLJRQOUUFCYKQW-UOPCVGOYSA-N CCCNC(=O)CCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YKQZHOAIZGTIHT-ZVAWKWGBSA-N CC/C=N/C(=O)CCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NXUAFLPXNNFTPM-QVWMXKPQSA-N CCCCNC(=O)CCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PRBMXWPCHLBBAD-GXQWMABISA-N CCCCCNC(=O)CCCCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XGQPZPVIFFDZHN-UHFFFAOYSA-N Cc1ccccc1CNC1CCCCC1NCc1ccccc1C.Cl chembl_34 7.0 7.0 7.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +SIHVOVVAQQMWBP-UHFFFAOYSA-N Cc1cccc(CNC2CCCCC2NCc2cccc(C)c2)c1.Cl chembl_34 7.0 7.0 7.0 [] [] ['Alkaloids'] fungi +BYBLULSJBUTLJB-UHFFFAOYSA-N Cc1ccc(CNC2CCCCC2NCc2ccc(C)cc2)cc1.Cl chembl_34 7.0 7.0 7.0 [] [] ['Alkaloids'] fungi +UEMUGIYDWVCSGM-UHFFFAOYSA-N CCc1ccc(CNC2CCCCC2NCc2ccc(CC)cc2)cc1.Cl chembl_34 8.0 8.0 7.0 [] [] [] gram-positive +XNOUSVGDJFRKOV-UHFFFAOYSA-N CC(C)c1ccc(CNC2CCCCC2NCc2ccc(C(C)C)cc2)cc1.Cl chembl_34 8.0 8.5 8.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-negative +JWWPMEUGQHJQBA-UHFFFAOYSA-N CCCCc1ccc(CNC2CCCCC2NCc2ccc(CCCC)cc2)cc1.Cl chembl_34 8.0 8.5 8.0 [] [] [] gram-negative +GXJGPVCYNQFFNG-UHFFFAOYSA-N CC(C)(C)c1ccc(CNC2CCCCC2NCc2ccc(C(C)(C)C)cc2)cc1.Cl chembl_34 8.0 8.5 8.0 [] [] ['Alkaloids'] gram-negative +BVDBMJWWQSZHGO-UHFFFAOYSA-N Brc1cccc(CNC2CCCCC2NCc2cccc(Br)c2)c1.Cl chembl_34 7.5 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JMWWBBGDGVBVCP-UHFFFAOYSA-N Brc1ccc(CNC2CCCCC2NCc2ccc(Br)cc2)cc1.Cl chembl_34 7.5 7.0 7.0 [] [] ['Alkaloids'] gram-positive +HXOSGRJOQDWUSY-UHFFFAOYSA-N Cl.Clc1cccc(CNC2CCCCC2NCc2cccc(Cl)c2)c1 chembl_34 7.0 7.5 7.0 [] [] ['Alkaloids'] gram-negative +VYRYIQMNOZUKDK-UHFFFAOYSA-N Cl.Clc1ccc(CNC2CCCCC2NCc2ccc(Cl)cc2)cc1 chembl_34 8.0 8.0 7.0 [] [] ['Alkaloids'] gram-positive +VOGXUUPWCGFLGH-UHFFFAOYSA-N Cl.Fc1cccc(CNC2CCCCC2NCc2cccc(F)c2)c1 chembl_34 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LJVCEOWUUHDCDE-UHFFFAOYSA-N Cl.O=[N+]([O-])c1cccc(CNC2CCCCC2NCc2cccc([N+](=O)[O-])c2)c1 chembl_34 6.0 6.5 gram-negative +MIDJXFPFXHOQTJ-UHFFFAOYSA-N Cl.FC(F)(F)c1ccccc1CNC1CCCCC1NCc1ccccc1C(F)(F)F chembl_34 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +OBXGVWAFQPYHFP-UHFFFAOYSA-N Cl.FC(F)(F)c1cccc(CNC2CCCCC2NCc2cccc(C(F)(F)F)c2)c1 chembl_34 7.5 7.0 7.0 [] [] ['Alkaloids'] gram-positive +YSKVPZZYUGXFKP-UHFFFAOYSA-N Cl.FC(F)(F)c1ccc(CNC2CCCCC2NCc2ccc(C(F)(F)F)cc2)cc1 chembl_34 7.5 7.5 7.0 [] [] ['Alkaloids'] gram-positive +BVDBMJWWQSZHGO-FKLPMGAJSA-N Brc1cccc(CN[C@H]2CCCC[C@@H]2NCc2cccc(Br)c2)c1.Cl chembl_34 7.5 7.5 7.0 [] [] ['Alkaloids'] gram-positive +JMWWBBGDGVBVCP-FKLPMGAJSA-N Brc1ccc(CN[C@H]2CCCC[C@@H]2NCc2ccc(Br)cc2)cc1.Cl chembl_34 8.5 8.0 7.0 [] [] ['Alkaloids'] gram-positive +OBXGVWAFQPYHFP-FKLPMGAJSA-N Cl.FC(F)(F)c1cccc(CN[C@H]2CCCC[C@@H]2NCc2cccc(C(F)(F)F)c2)c1 chembl_34 7.5 7.5 7.0 [] [] ['Alkaloids'] gram-positive +YSKVPZZYUGXFKP-FKLPMGAJSA-N Cl.FC(F)(F)c1ccc(CN[C@H]2CCCC[C@@H]2NCc2ccc(C(F)(F)F)cc2)cc1 chembl_34 7.5 7.5 7.0 [] [] ['Alkaloids'] gram-positive +VYRYIQMNOZUKDK-FKLPMGAJSA-N Cl.Clc1ccc(CN[C@H]2CCCC[C@@H]2NCc2ccc(Cl)cc2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JDQKIQFABAUCCE-UHFFFAOYSA-N Cl.Clc1ccc(CNC2CCCCC2NCc2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 7.5 7.5 [] [] ['Alkaloids'] gram-positive +HXOSGRJOQDWUSY-FKLPMGAJSA-N Cl.Clc1cccc(CN[C@H]2CCCC[C@@H]2NCc2cccc(Cl)c2)c1 chembl_34 7.0 7.0 7.0 [] [] ['Alkaloids'] fungi +JHXZGQZBKHGSJV-UHFFFAOYSA-N Cl.O=[N+]([O-])c1ccc(CNC2CCCCC2NCc2ccc([N+](=O)[O-])cc2)cc1 chembl_34 7.0 6.0 gram-negative +FOTICPDUEGBZAW-OOCWMUITSA-N CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SC(=S)N1CCCC1 chembl_34 5.0 [] [] [] acid-fast +DLUHVBZOUHFKCY-UHFFFAOYSA-M S=C([S-])N(c1c[nH]cn1)c1c[nH]cn1.[Na+] chembl_34 5.0 acid-fast +MDDIUTVUBYEEEM-UHFFFAOYSA-N N.S=C(S)N1CCCC1 chembl_34 5.0 5.0 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +SPXLMCLFJVTLIB-OSQINFKHSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SC(=S)N(C)C chembl_34 4.0 [] [] [] acid-fast +XAVSPEFXXQTOGC-PVFLNQBWSA-N CN(C)C(=S)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N chembl_34 4.0 [] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] acid-fast +DJUYGTZIRPZAGT-HVNMYJMUSA-N CN(C)C(=S)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1 chembl_34 4.0 [] [] ['Carbohydrates'] acid-fast +NOYBQBKLBFZMDI-CDPPZIPSSA-N CN(C)C(=S)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C1CC1 chembl_34 4.0 [] [] [] acid-fast +DYIATSLFINPTQK-QVDPWDGTSA-N CCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SC(=S)N(C)C chembl_34 4.0 [] [] [] acid-fast +WLGSYOKBEDVHQB-PYSLQUCQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@H](OC/C(=N\OCc3ccc(-n4cccn4)nc3)CO2)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ACQFJWSLWQLLIA-PLWQYUFKSA-N C/C=C1/C(=O)N2C(C(=O)O)=C3[C@@H](OC)CCC[C@@H]3[C@H]12 chembl_34 6.0 6.0 [] [] [] gram-positive +PDETUKRSQZHBAS-TZVTWIFSSA-N NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](COC(=O)Nc4ccccc4)[C@@H](O[C@@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3OC(=O)Nc3ccccc3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=C(O)C(F)(F)F chembl_34 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +AHMZTHYNOXWCBS-PCUVAHMGSA-N C/C=C(/NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]1CS[C@@H](C)[C@@H](NC(=O)[C@H]2CSC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(=O)NCC(=O)N[C@@H]1CSC[C@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](CS/C=C/NC2=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O chembl_34 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WAGFXJQAIZNSEQ-UHFFFAOYSA-M [Cl-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 chembl_34 3.0 5.0 gram-negative +FIKAKWIAUPDISJ-UHFFFAOYSA-L C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-] chembl_34 4.0 gram-negative +WDVSHHCDHLJJJR-UHFFFAOYSA-N Nc1ccc2cc3ccc(N)cc3nc2c1 chembl_34, spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YECBTOHYQNAMTG-KMSCUOMXSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +RWSIFSNEBGIXBQ-SSNHPIBPSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +INWHSQFKNLCUHV-MBGNAQBDSA-N CCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +XJBAFJDKHHHXER-UHFFFAOYSA-N Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 7.0 acid-fast +ZXLOPXPYTFWLLF-UHFFFAOYSA-N Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 6.0 acid-fast +JVZKBJDBDNSYIX-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] chembl_34 5.0 acid-fast +RFMSVKPJIGMWSS-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2ccc(C)cc2[n+]1[O-] chembl_34 6.0 acid-fast +GMGXWZSYCXQDEF-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +NNTWXNHORDOYGA-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 7.0 acid-fast +NXIHDOWRGODOSC-UHFFFAOYSA-N COCCOC(=O)c1c(C)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 6.0 acid-fast +AHMQOBZREVVZRW-UHFFFAOYSA-N Cc1ccc2c(c1)[n+]([O-])c(C(=O)OCc1ccccc1)c(C)[n+]2[O-] chembl_34 6.0 acid-fast +NDCIQFVAMXGSDQ-PXJZQJOASA-N COc1ccc2nc(OC)c([C@@H](c3ccccc3)[C@](O)(CCN(C)C)c3ccccc3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QUCYLWMCJCNQQW-VEEOACQBSA-N COc1ccc2nc(OC)c([C@@H](c3ccccc3)[C@](O)(CCc3ccccc3)CCN(C)C)cc2c1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +RJMUSRYZPJIFPJ-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O chembl_34 6.0 6.0 6.5 acid-fast +DQACSDIFXYEAFK-DRUWVYPFSA-N COc1ncc([C@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1 chembl_34 7.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +DQACSDIFXYEAFK-REJWQLKLSA-N COc1ncc([C@@H]2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cn1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MMLDINXSLFMQNR-OGJPMFGRSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2cnc(N(C)C)nc2)c1OC chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MMLDINXSLFMQNR-ZMXFDXOUSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2c2cnc(N(C)C)nc2)c1OC chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +YTQNXENPQFRJGI-YIXADMSASA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2cnc(N3CCOCC3)nc2)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YTQNXENPQFRJGI-UWSNOUECSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@H]2c2cnc(N3CCOCC3)nc2)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QLUWQAFDTNAYPN-LLVKDONJSA-N CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HZCNKOPSSLGTDO-AAOADLBBSA-N CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)CN(C)CCOC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KILFLXZIERWOKO-LZTHILATSA-N CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](COCc3ccccc3)COC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OFRPKPATRHEUMX-LZTHILATSA-N CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc3ccccc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OFRPKPATRHEUMX-FRGYLBRNSA-N CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc3ccccc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MRZRZGFKBHEXEA-SFHVURJKSA-N Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2c(nc3ncccc32)c1C#N chembl_34 7.0 [] [] ['Alkaloids'] fungi +DPSPPJIUMHPXMA-UHFFFAOYSA-N CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YAAWASYJIRZXSZ-UHFFFAOYSA-N Nc1ccnc(N)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DYKJZIGXLIOJIF-MDZDMXLPSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YIQHNFUJWYYSEC-MQAAYMCRSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FWBHETKCLVMNFS-UHFFFAOYSA-N N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1 chembl_34, spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +INCIMLINXXICKS-UHFFFAOYSA-M CN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1.[Cl-] chembl_34 4.5 gram-negative +MYFATKRONKHHQL-UHFFFAOYSA-N COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12.Cl chembl_34 4.0 [] [] [] gram-negative +PRDFBSVERLRRMY-UHFFFAOYSA-N CCOc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 chembl_34, spark 6.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VPJWKPIIQQSZGS-YSBDZTRISA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)C(C)C)C(C)C chembl_34 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DWGNKSGMLMUYLE-LRXDCVMYSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZDKNAROYFYTJLV-GZQMWSKHSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YTMVHPKQAAWGDB-WQLYSLMQSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FGELDNOAKDRQMK-VXLZJMARSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XLKIKNJYQPAKKM-MTHDQZMLSA-N CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UGIQIABKYIDHFC-CJMCYECYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)C(C)C chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MYRNMIMQVBESTO-PHUYSNAZSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KKGVLTSIJSOMCY-CJMCYECYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)C(C)C)C(C)C chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SKPIRPYOQBSECN-JOSLVCQPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XMZFMJLJZBXEQY-AIGVPEBASA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MBUXINKOHXMURT-CJMCYECYSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)CC chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MSNVOJDRFBDECY-CJMCYECYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UREZNYTWGJKWBI-UHFFFAOYSA-M CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-] chembl_34 5.0 gram-positive +XJLITJHUQRBWPN-UHFFFAOYSA-N CC(=O)NCC(=O)O.N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1 chembl_34 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +NYRHYBFMOOPIRI-UHFFFAOYSA-N N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +KGZHFKDNSAEOJX-LYLKDSDYSA-N CC(C)C/C=C/C=C\C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HJLSLZFTEKNLFI-UHFFFAOYSA-N CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C chembl_34, spark 7.0 4.0 gram-positive +MDZVFKKBSGQKQR-YRFNEJERSA-N CCCCCCCC(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.75 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SELQYICCJJDHFM-JQHLCEPXSA-N CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YPXATFRVLZISKS-ZGVJRXJDSA-N CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PRXRCLLTOALRNI-UHFFFAOYSA-N N#Cc1ncc(C(N)=O)nc1Cl chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +KQMKEINKJZPCOE-UHFFFAOYSA-N CNc1nc(C(N)=O)cnc1C#N chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +GZADBZJASMFFQK-UHFFFAOYSA-N CCNc1nc(C(N)=O)cnc1C#N chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +CXUTYEJLVYRNCN-UHFFFAOYSA-N CCCNc1nc(C(N)=O)cnc1C#N chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +VPKQNWXIIQTZAO-UHFFFAOYSA-N CCCCCCNc1nc(C(N)=O)cnc1C#N chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +NXUIOLKKIRYNIX-UHFFFAOYSA-N CCCCCCCNc1nc(C(N)=O)cnc1C#N chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +DDAPPSVRYDVOOI-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC(O)c2ccc(Cl)cc2Cl)cn1 chembl_34 4.0 acid-fast +AFCBAEYVYZLCQC-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC(O)c2ccc(Cl)cc2Cl)c(Br)n1 chembl_34 5.5 acid-fast +DLILHSWOKIAQMG-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC(O)c2ccc(F)cc2F)cn1 chembl_34 4.0 acid-fast +ZXSHPNMZGADMJL-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC(O)c2ccc(F)cc2F)c(Br)n1 chembl_34 4.0 acid-fast +CFSHGTGRTQVUJP-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC(O)c2ccc(F)cc2)c(Br)n1 chembl_34 4.0 acid-fast +PUSJQPBGIPKNHK-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC(O)c2ccc(Cl)cc2)c(Br)n1 chembl_34 4.0 acid-fast +KMSCAYSQHVWZLA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(O)Cn2cc([N+](=O)[O-])nc2Br)cc1 chembl_34 4.0 acid-fast +QRRZWSJJYZLTDQ-UHFFFAOYSA-N O=[N+]([O-])c1cn(CC(O)c2ccccc2)c(Br)n1 chembl_34 4.0 acid-fast +IVADLUURALCCOZ-UHFFFAOYSA-N Cc1ccc(C(O)Cn2cc([N+](=O)[O-])nc2Br)c(C)c1 chembl_34 4.0 acid-fast +RDMQLXJTRCMDKA-UHFFFAOYSA-N COc1nc([N+](=O)[O-])cn1CC(O)c1ccc(Cl)cc1Cl chembl_34 5.5 acid-fast +JHKWGHGFRUQYLO-UHFFFAOYSA-N COc1nc([N+](=O)[O-])cn1CC(O)c1ccc(F)cc1F chembl_34 5.0 acid-fast +WJZMUSPHDXWWPJ-UHFFFAOYSA-N COc1nc([N+](=O)[O-])cn1CC(O)c1ccc(F)cc1 chembl_34 5.0 acid-fast +CKLBXLOSEWOKSJ-UHFFFAOYSA-N COc1nc([N+](=O)[O-])cn1CC(O)c1ccc(Cl)cc1 chembl_34 5.0 acid-fast +NSNGSDYVGWOUJZ-UHFFFAOYSA-N COc1nc([N+](=O)[O-])cn1CC(O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +FRPNFSRKELAOPH-UHFFFAOYSA-N COc1nc([N+](=O)[O-])cn1CC(O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 acid-fast +WAWSGBFFINFLFR-UHFFFAOYSA-N CSc1nc([N+](=O)[O-])cn1CC(O)c1ccc(Cl)cc1Cl chembl_34 5.0 acid-fast +OYLDHNRPPJURSR-UHFFFAOYSA-N COc1nc([N+](=O)[O-])cn1CC(O)c1ccccc1 chembl_34 5.0 acid-fast +FQVQRRNUPDKHGS-UHFFFAOYSA-N COc1nc([N+](=O)[O-])cn1CC(O)c1ccc(C)cc1C chembl_34 5.0 acid-fast +MJEDKHMQKDAVOQ-ZDGBYWQASA-N CN(C(=O)C[C@@H](N)C[C@H]1CCN(C(=N)N)C1)C1CNC(NC(N)=O)=NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KMLRRSMCDBXGII-XMCUXHSSSA-N CN(C(=O)C[C@@H](N)C[C@@H]1CCNC1)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KMLRRSMCDBXGII-ZDGBYWQASA-N CN(C(=O)C[C@@H](N)C[C@H]1CCNC1)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YTXBQSDZOFGXTJ-YHMJZVADSA-N CN(C(=O)C[C@@H](N)C1CCN(C(=N)N)CC1)C1CNC(NC(N)=O)=NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DMJRPDBVDNFOOT-PXYINDEMSA-N C/N=C(/N)N1CCC(C[C@H](N)CC(=O)N(C)C2CNC(NC(N)=O)=NC2=O)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XROCDYHIPHPUQL-VUWPPUDQSA-N CN(C(=O)C[C@@H](N)CC1CCN(C(=N)N)CC1)C1CNC(NC(N)=O)=NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YLRIODDGIUAUBS-VUWPPUDQSA-N CN(C(=O)C[C@@H](N)CC1CCNCC1)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MCHUNBVSNUWRPR-PXYINDEMSA-N CN(C(=O)C[C@@H](N)Cc1ccc(C(=N)N)cc1)C1CNC(NC(N)=O)=NC1=O chembl_34 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +NHIPJXGMSMVCFO-NFJWQWPMSA-N CN(C(=O)C[C@@H](N)c1cccc(NC(=N)N)c1)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PBQGKQNZFXGEFF-RGURZIINSA-N CN(C(=O)C[C@@H](N)CCCN1CCNC1=N)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KKIGZERUBVHNOO-JAMMHHFISA-N CN(C(=O)C[C@@H](N)CCCN/C(N)=N\O)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AKUYUNLZCBSGFU-RGURZIINSA-N CN(C)C(=N)NCCC[C@H](N)CC(=O)N(C)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JAEVRFFDRFSDQU-RGURZIINSA-N C/N=C(/NC)NCCC[C@H](N)CC(=O)N(C)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QMDLDWGIELZCBH-RGURZIINSA-N CN[C@@H](CCCCN)CC(=O)N(C)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AAKPCLVOBZNQJH-RGURZIINSA-N CN(C(=O)C[C@@H](N)CCCCCN)C1CNC(NC(N)=O)=NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XZADXHLFRKVBKO-IENPIDJESA-N CN(C(=O)C[C@@H](N)CCCCN)C1CN=C(NC(N)=O)NC1=O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +AWNVLRREHLBZBR-JAMMHHFISA-N CN(C(=O)C[C@@H](N)CCCN)C1CN=C(NC(N)=O)NC1=O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DPEPGLGIQWWJBP-VUWPPUDQSA-N CC(=O)N(C)C1=NC(=O)C(N(C)C(=O)C[C@@H](N)CCCNC(=N)N)CN1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BJIIZVXMFHRAGM-RGURZIINSA-N CCC(=O)NC1=NC(=O)C(N(C)C(=O)C[C@@H](N)CCCNC(=N)N)CN1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +URXOEHYQJMEXQA-RGURZIINSA-N CC(=O)NC1=NC(=O)C(N(C)C(=O)C[C@@H](N)CCCNC(=N)N)CN1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RPJWHEVYSGNVMO-IENPIDJESA-N CCN(C(=O)C[C@@H](N)CCCNC(=N)N)C1CNC(NC(N)=O)=NC1=O chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WRTODBGOLZPNNV-UZLBHIALSA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GEYRJATUFRFLNU-UZLBHIALSA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 chembl_34 6.0 5.0 [] [] ['Polyketides'] gram-positive +ZUQCANMCDYZJCI-OCCSQVGLSA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(F)cn1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +VLYAYAFXLUFXSH-NUJGCVRESA-N CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(C)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +JCKQULHJYFUMFD-LZJOCLMNSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides', 'Polyketides'] gram-positive +AYFSFNFNFFKJOH-ZBFHGGJFSA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccccc1 chembl_34 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UZLTVYNERVROCG-WBVHZDCISA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(C)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +MMXBUYKAFPCTTC-CJNGLKHVSA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(F)cc1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NMOBLPSNFZUFFP-DOMZBBRYSA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1c(F)cccc1F chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +KEHCYUKYSPNLJO-PBHICJAKSA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(OC)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +NPBVYHMYYPTXME-JQHSSLGASA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)N[C@@H](C)c1ccccc1 chembl_34 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QPESMNBIHLRYSL-CPUCHLNUSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(F)cc1 chembl_34 6.0 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DYLKWVOPCFRMKN-LZJOCLMNSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(N2CCOCC2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LJEWQAFSPXYYFM-OCCSQVGLSA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] chembl_34 6.0 6.0 gram-positive +MIQULQIKSLFHRO-IOASZLSFSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] chembl_34 6.0 gram-positive +BRHCOOKHVATSBV-XLIONFOSSA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)Nc1ccc(N2CCOCC2)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +GIDPGFFKSQTSJU-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCC)c1C.[I-] chembl_34 6.0 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +UBOCCTVQPKGGIP-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCCC)c1C.[I-] chembl_34 6.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +MBXXMBMDIMHWEB-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCCCC)c1C.[I-] chembl_34 6.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +KOPUIFXNBKZVSO-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCCCCC)c1.[I-] chembl_34 6.0 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +VAKPKYWYGOJRJT-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCCCCC)c1C.[I-] chembl_34 6.0 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +RMYSVDROAGVTOJ-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCCCCCCC)c1C.[I-] chembl_34 6.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +GYJLAJFOVMCMHF-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCCCCCCCCC)c1C.[I-] chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +PDXYLTJPVHXJCE-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCC[Si](C)(C)C)c1.[I-] chembl_34 6.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +SBMUGBMRNOLRGA-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCC[Si](C)(C)C)c1C.[I-] chembl_34 6.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DHSQTYXPXQTVGZ-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCC[Si](C)(C)C)c1.[I-] chembl_34 6.0 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +CPEMTRYUJSALTL-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCC[Si](C)(C)C)c1C.[I-] chembl_34 6.0 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +KZWIXCSBAPJMAO-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCC[Si](C)(C)C)c1C.[I-] chembl_34 6.0 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +GDNOFSMCUSQXJL-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCC[Si](C)(C)C)c1.[I-] chembl_34 6.0 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +WDCBEGHDBTVGJB-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCC[Si](C)(C)C)c1C.[I-] chembl_34 6.0 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +AKXMEJNPRJATBV-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCC[Si](C)(C)C)c1.[I-] chembl_34 6.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +VKWLMOYFLPNYSC-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCC[Si](C)(C)C)c1C.[I-] chembl_34 6.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +CRFUMUUVCAEXNT-UHFFFAOYSA-M CCCCCC#CC[n+]1ccn(CCCCCCCCCCC[Si](C)(C)C)c1C.[I-] chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +QSIHGWQQWKXPNY-UHFFFAOYSA-M CCCCCC#CC[N+]1(CCCCC[Si](C)(C)C)CCCC1.[I-] chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OJBJJNQFWWJMLE-UHFFFAOYSA-M CCCCCC#CC[N+]1(CCCCC[Si](C)(C)C)CCCCC1.[I-] chembl_34 6.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DGZHWUXQHYEXEX-UHFFFAOYSA-M CCCCCCCC[n+]1ccn(CCCC[Si](C)(C)C)c1.[I-] chembl_34 6.0 4.0 gram-positive +DCFRXOWKKUHWOO-IOASZLSFSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CO[C@H](C)[C@H]1C(=O)Nc1ccc(F)cn1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XMPPKABRFWFJAW-SJORKVTESA-N CCCC[C@H](CN(O)C=O)C(=O)N1COC[C@H]1C(=O)NCc1ccccc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +UNLUOVMBJZNTFY-UHFFFAOYSA-M C[Si](C)(C)CCCCn1cc[n+](-c2ccc(-c3ccccc3)cc2)c1.[I-] chembl_34 6.0 4.0 gram-positive +GXCJXFVLUHNZAD-UHFFFAOYSA-M CCCCCc1ccc(-[n+]2ccn(CCCC[Si](C)(C)C)c2)cc1.[I-] chembl_34 6.0 4.0 gram-positive +KSCHCYOVUALGTM-UHFFFAOYSA-M C[Si](C)(C)CCCCn1cc[n+](Cc2ccc(CC[Si](C)(C)C)cc2)c1.[I-] chembl_34 6.0 4.0 gram-positive +FJRYLRXXRDHRCY-UHFFFAOYSA-M C[Si](C)(C)CCCCCn1cc[n+](Cc2ccc(CC[Si](C)(C)C)cc2)c1.[I-] chembl_34 6.0 gram-positive +CCFQGMVUERCYPT-UHFFFAOYSA-M C[Si](C)(C)CCCCCCn1cc[n+](Cc2ccc(CC[Si](C)(C)C)cc2)c1.[I-] chembl_34 6.0 gram-positive +CHXZAYRMXGEXBQ-UHFFFAOYSA-M C[Si](C)(C)CCCCCCCn1cc[n+](Cc2ccc(CC[Si](C)(C)C)cc2)c1.[I-] chembl_34 6.0 gram-positive +VOLGSLVNKBDKSF-UHFFFAOYSA-M C[Si](C)(C)CCCCCCCCCn1cc[n+](Cc2ccc(CC[Si](C)(C)C)cc2)c1.[I-] chembl_34 5.0 gram-positive +RVWOHCBHAGBLLT-UHFFFAOYSA-M CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C.[I-] chembl_34 6.0 6.0 gram-positive +GSCHRUKBINMPPX-UHFFFAOYSA-M C#C[n+]1ccn(CCCC[Si](C)(C)C)c1.[I-] chembl_34 4.0 [] [] [] gram-positive +YNVYTCBBBGXDHW-NCBDHNCWSA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@H]1[C@H](O)[C@](O)(CO)[C@@H](O)CN1O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KWJMPAOCQWHGGW-UHFFFAOYSA-N COc1cccc(C(=O)NNC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])s4)nc3c2)c1 chembl_34 5.0 acid-fast +GMDFIGRFPCHAQH-UHFFFAOYSA-N O=C(NNC(=O)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])o3)nc2c1)c1cccc(Oc2ccccc2)c1 chembl_34 5.0 acid-fast +XMVBJCIIUNWYEF-UHFFFAOYSA-N COc1cc(C(=O)NNC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])o4)nc3c2)cc(OC)c1OC chembl_34 5.0 acid-fast +ZJHMBRWCRJCHSV-UHFFFAOYSA-N COc1ccc(C(=O)NNC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])o4)nc3c2)cc1OC chembl_34 5.0 acid-fast +VPYPZRZQAVQPLA-UHFFFAOYSA-N COc1cccc(C(=O)NNC(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])o4)nc3c2)c1 chembl_34 5.0 acid-fast +GSFNBCMYHPCAEB-UHFFFAOYSA-N O=C(NNC(=O)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])o3)nc2c1)c1ccccc1 chembl_34 5.0 acid-fast +KAEWYNFUJFCGQA-UPSVAIHWSA-N O=c1cc(O)cc([C@H]2c3c(cc(/C=C/c4cc(O)c(O)cc4-c4c(O)cc(/C=C/c5ccc(O)c(O)c5)oc4=O)oc3=O)O[C@@H]2c2ccc(O)c(O)c2)o1 chembl_34 4.0 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] gram-positive +JFUHXTFZSVKCSK-NSHDSACASA-N CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1 chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +WFCAUZOFPGORSR-VUWPPUDQSA-N CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CCN1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +WMVVNDJPVUSGIP-AXDSSHIGSA-N CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CCN1 chembl_34 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +SIZJCSXJGWUWFD-ZIBATOQPSA-N C[C@H]1COc2c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ZZORFUFYDOWNEF-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 chembl_34, spark 6.0 4.25 [] [] ['Alkaloids'] gram-positive +XJHXLMVKYIVZTE-LOALFDMRSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GFEFMHWOSWUJSO-UHFFFAOYSA-N NC(=O)c1cnc(Cl)cn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HFGSQOYIOKBQOW-ZSDYHTTISA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.0 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +MDZKJHQSJHYOHJ-LLICELPBSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +RWNHLTKFBKYDOJ-DDHMHSPCSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +JXSVIVRDWWRQRT-UYDOISQJSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +GTKYKDTUNZPPHK-KYPFKLLKSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cncc4C[C@H]3C[C@@H]12.Cl.Cl chembl_34 5.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +QLJIKWKJVCNSSW-ZCPSEYSTSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cnc(Cl)c4C[C@H]3C[C@@H]12.Cl chembl_34 4.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +GTKBJZVZINGSBI-FMCHFMFNSA-N Cc1ncc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl.Cl chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NDLGLQLCHJHXMQ-BYLVEPDZSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cnc(-c5ccccc5)c4C[C@H]3C[C@@H]12.Cl.Cl chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JRNXJIFIEZJEBC-DXRAWBCPSA-N CN(C)c1ncc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl.Cl chembl_34 6.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +GVCBQLDDZQTCKS-YBLHAOQCSA-N COc1ncc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl.Cl chembl_34 5.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +PFUSQCRMYCFDIF-ZCPSEYSTSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cnc(F)c4C[C@H]3C[C@@H]12.Cl chembl_34 5.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BCWVJSLEIKMWIE-NKUNFYDOSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(N)nc(Cl)c4C[C@H]3C[C@@H]12 chembl_34, spark 5.0 6.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YIGOQSITEWATPX-KMHCVUKMSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(N)nc(F)c4C[C@H]3C[C@@H]12.Cl.Cl chembl_34 6.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +FVBCETZTHUXTKS-YEMQEVPTSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CNC(C)(C)C)nc(Cl)c4C[C@H]3C[C@@H]12.Cl.Cl.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WWBVUXBNMCCACF-PUZUZUCPSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CNC(C)(C)C)nc(F)c4C[C@H]3C[C@@H]12.Cl.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SNPYITSTHUMCAT-XJRQEDFOSA-N CN(C)c1nc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O.Cl chembl_34 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MVLPYGPULQRNRN-DMIZHMHUSA-N CCCNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl.Cl chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KVCUXWCTAAVVMA-DKLQQXJESA-N CN(C)CCCNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RHIHOANFVDIJCI-XLIXCROOSA-N CN(C)CC(C)(C)CNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SVAJKBPLNSAPBB-WGZIAAHDSA-N CCCNc1nc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QKXUYQUMISXVSD-BNNBOXEISA-N CCCNc1nc(N(C)C)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl chembl_34 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QYYAVDNRSUZSHK-GPJFGUOQSA-N CNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl.Cl chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YAMUWNSTXGAXRB-YHVRQTKXSA-N CCNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl.Cl chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PTGOKPIFTXYZLL-DMIZHMHUSA-N CC(C)Nc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl.Cl chembl_34 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OAAAKJVYHLUZJQ-DIMZAJOJSA-N CC(C)CNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl.Cl chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GQJOQKQFGSVVRL-GPFKZZKLSA-N CC(C)CCNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl.Cl chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LMQCNVQEXMPKSL-DMIZHMHUSA-N COCCNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl.Cl chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JYLQXUSIUQBRAV-YJDSCUKHSA-N CN(C)CCNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZTGLBKKJDBFOBF-GPFKZZKLSA-N CC(C)OCCNc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl.Cl chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PSBUQJHVDZPVSD-NVWOTOIASA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NCC(C)(C)CN5CCCC5)nc(Cl)c4C[C@H]3C[C@@H]12.Cl chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JDRHGSJMJCUPGN-XLIXCROOSA-N CN(C)CC(C)(C)CNc1nc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JEECQCWWSTZDCK-IQZGDKDPSA-N CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34, spark 6.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ROMTUVDRNFGCNF-PRCQGVCBSA-N CCCc1nc(N(C)C)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IIHLHMDEVGGOGX-KOURCFMTSA-N CCCc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl chembl_34 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JADSOMOQFXDVDE-AREFGTGQSA-N Cc1nc(Cl)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JMLAFYMKXVGKGW-NJJGQSBXSA-N Cc1ncc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.Cl.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UINJDEHBFJWBEP-UVYMRGCZSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(-c5ccccc5)nc(Cl)c4C[C@H]3C[C@@H]12.Cl chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SSSRTUMFSXIZJY-ZHORBXEYSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cnc(-c5ccccc5)c4O)C[C@H]3C[C@@H]12.Cl.Cl chembl_34 5.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OGUAFUAJSPORAH-NFAGWKPOSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCCO/N=C(\C(=O)N[C@@H]4C(=O)N5C(C(=O)[O-])=C(C[n+]6ccccc6)CS[C@H]45)c4nc(N)sc4Cl)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 gram-positive +XOXYPNXHLFASRD-MVVHYRTOSA-N CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(=O)O chembl_34, spark 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AGRLKDLDILGWOD-VKNALNFFSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(=O)O chembl_34, spark 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +REWIILBNFCCXFB-OJDJDWNGSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O chembl_34, spark 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LVJCJCOBEDHLHB-WRLZYPGFSA-N N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O chembl_34, spark 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JECVZZIHXDMIDY-TYNFAKEDSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(=O)O chembl_34, spark 4.0 3.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OZNGFLIZIJZWEZ-OBPDFSNXSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O chembl_34, spark 5.0 3.75 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KWJHCGYPOCVRFF-XLHCBLHFSA-N N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O chembl_34, spark 5.0 4.75 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YPMRYSTWMUPSMM-ZNFOTYEHSA-N N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O chembl_34, spark 4.0 4.25 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JCEMXDBQLPTZAJ-VKNALNFFSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(=O)O chembl_34, spark 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UPKALCNCZOPWCG-GHYZQOFUSA-N N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O chembl_34, spark 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JCGXOAJVBOBIAL-YLXHXARGSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34, spark 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CXHKZHZLDMQGFF-ZSDSSEDPSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CS[C@H]12)c1csc(N)n1 chembl_34 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JFIBVDBTCDTBRH-REZTVBANSA-N CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3 chembl_34, coadd_03_01-02-2020, spark 5.0 6.0 [] [] ['Terpenoids'] acid-fast +XKOJFDZTGIPXLG-HYXAFXHYSA-N O=C1NC(=S)S/C1=C\c1ccc([N+](=O)[O-])o1 chembl_34 5.5 5.0 gram-positive +VZDIEMVRQWTFKY-GDNBJRDFSA-N O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S chembl_34 5.5 5.0 [] [] [] gram-positive +DMSLVPBURQTCAM-DSPQCSRZSA-N C[C@H]1C(=O)O[C@H](CCNC(=O)Cc2cccc(-c3ccco3)c2)[C@@]2(C)OC(=O)N[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@H](C)C1=O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JKFKQRIOGRBGAV-OVQKSSPKSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 3.0 3.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JKFKQRIOGRBGAV-QGTSQDCNSA-N CC(C)C[C@@H](NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(N)=O chembl_34 3.0 3.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LPXPTNMVRIOKMN-UHFFFAOYSA-M O=N[O-].[Na+] chembl_34 2.5 3.0 gram-negative +CUJMCPPBTUATEJ-UHFFFAOYSA-N CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 5.0 acid-fast +RNHJVFUOEQKJEA-CEEAILBXSA-N C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]12 chembl_34 4.5 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KZHMFCYCMBPVGZ-JFZLUAFOSA-N C=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]12 chembl_34 4.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YUHFWLZIGAFAIH-VFIQHPSTSA-N C=C(C)[C@H]1C[C@H](O)[C@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]12 chembl_34 4.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GUSAEAVUMKCIQK-KCAVMMMUSA-N C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12 chembl_34 4.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DAWVJYSOOMMDRV-RKSCGOAZSA-N C=C(C)[C@H]1CC[C@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12 chembl_34 4.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UVAWBGLQQAGQHW-SKMPXITJSA-N C=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12 chembl_34 4.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QYPBSHVQNJCZQA-SJCKPFSWSA-N C=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 chembl_34 4.5 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OEBBSSBZPLXOHC-JZTGRNQQSA-N C/C1=C\C[C@@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC/C(C)=C/CC1 chembl_34 4.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RVTWKSHZFSEJRD-RGYXUMAVSA-N C/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC/C(C)=C/CC1 chembl_34 5.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DPKKEAURYKNYJG-CUDBNEOOSA-N C/C1=C\CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 chembl_34 4.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QPIUBKNTZMBLLI-ASFQSAAXSA-N CC(=O)O[C@H]1C/C(C)=C/CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@H]12 chembl_34 4.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YUHFWLZIGAFAIH-AZSJCBOMSA-N C=C(C)[C@H]1C[C@@H](O)[C@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]12 chembl_34 5.5 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BVPLOPDDUJTCFL-JBAXFHHXSA-N C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)c(O)c1OC)[C@H](O)C2 chembl_34 4.5 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +GIROBNCADSJPIJ-OQBWYENPSA-N C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1O)C2 chembl_34 4.0 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-negative +VWYGBXGOGQHZHM-JBAXFHHXSA-N C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)c(O)c1OC)C2 chembl_34 5.0 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +YEZGTQVFNLLEEE-OPAMFIHVSA-N CCCC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)c(O)c1OC)C2 chembl_34 4.0 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +UIYAMSRXSZRILG-OPAMFIHVSA-N CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)c(O)c1OC)[C@H](O)C2 chembl_34 4.0 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +WBURTZSEYTVSRX-OPJRWSFGSA-N C=C[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C=CC(=O)C=C4C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Pregnane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +KFTYFBOHSUEIEJ-NWSAAYAGSA-N C=C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Pregnane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +HOUSDILKOJMENG-UHFFFAOYSA-N Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IVQQTEARJPRCCB-UHFFFAOYSA-N c1cc(-c2nc3cc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)ccc3[nH]2)ccc1C1=NCCN1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMFQSYZPPBNDFC-UHFFFAOYSA-N c1cc(-c2[nH]c3cc(C4=NCCN4)ccc3c2-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LACOGWPZIPYJQK-WDBPGAOMSA-N N=C(N)N/N=C/c1ccc2cc(-c3ccc(/C=N/N=C(N)N)cc3)sc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DOFDYZKOPKAJCI-QHHAFSJGSA-N C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1ccc2cc(C3=NCCN3)[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KFBKLOLAEPUOEC-UNXLUWIOSA-N C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1ccc(Oc2ccc(C3=NCCN3)cc2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DOTIHCJDACUXSS-UHFFFAOYSA-N c1cc2cc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)[nH]c2cc1C1=NCCN1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZGFPRKOKGDLAKC-FPYGCLRLSA-N N=C(N)c1ccc(/C=C/c2cc3ccc(C(=N)N)cc3[nH]2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JYUMQXUGMMDJIM-XVNBXDOJSA-N C(=C/c1cc2cc(C3=NCCN3)ccc2s1)\c1ccc(C2=NCCN2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YJFBRKIDGCDWFF-CRQXNEITSA-N N=C(N)c1ccc2oc(/C=C/C=C/C=C/c3cc4cc(C(=N)N)ccc4o3)cc2c1 chembl_34 5.5 [] [] ['Alkaloids', 'Polyketides'] gram-positive +PVFHJKCUWBOEEB-ZPUQHVIOSA-N C(/C=C/c1cc2cc(C3=NCCN3)ccc2o1)=C\c1ccc(C2=NCCN2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YXKRBIDJQNFLQU-ZPUQHVIOSA-N N=C(N)c1ccc(/C=C/C=C/c2cc3cc(C(=N)N)ccc3o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HDWIHRHWANEQMP-ZPUQHVIOSA-N C(/C=C/c1cc2cc(C3=NCCN3)ccc2o1)=C\c1cc2cc(C3=NCCN3)ccc2o1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JTSGSXZARCBENN-XVNBXDOJSA-N C(=C/c1cc2cc(C3=NCCN3)ccc2o1)\c1ccc(C2=NCCN2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XPVCJOTUAVNCMD-ZPUQHVIOSA-N N=C(N)c1ccc2oc(/C=C/C=C/c3cc4cc(C(=N)N)ccc4o3)cc2c1 chembl_34 5.5 [] [] ['Polyketides'] gram-positive +OWOUDNYVMQPZPL-AATRIKPKSA-N C(=C/c1cc2ccc(C3=NCCN3)cc2o1)\c1cc2ccc(C3=NCCN3)cc2o1 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DURFKUDGWFAYFH-UHFFFAOYSA-N O=C(Nc1ccc(C2=NCCN2)cc1)c1cc2ccc(C3=NCCN3)cc2[nH]1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KOUAOUCNWIWSBZ-AATRIKPKSA-N C(=C/c1cc2ccc(C3=NCCN3)cc2o1)\c1cc2ccc(C3=NCCN3)cc2[nH]1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OLRDLKHZEAEMCI-AATRIKPKSA-N N=C(N)c1ccc2cc(/C=C/c3cc4ccc(C(=N)N)cc4o3)[nH]c2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +PQHKLTGAARTLSP-AATRIKPKSA-N N=C(N)c1ccc2cc(/C=C/c3cc4ccc(C(=N)N)cc4o3)oc2c1 chembl_34 5.0 [] [] [] gram-positive +QTTOLKZRFCQQQB-UHFFFAOYSA-N N=C(N)c1ccc2oc(CCc3cc4ccc(C(=N)N)cc4[nH]3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DYIAXKXZIHLOAU-ONEGZZNKSA-N N=C(N)c1ccc2oc(/C=C/c3cc4cc(C(=N)N)ccc4s3)cc2c1 chembl_34 5.0 [] [] [] gram-positive +HJZSACSXIAQKAX-UHFFFAOYSA-N N=C(N)c1ccc(-c2[nH]c3cc(C(=N)N)ccc3c2-c2ccccc2)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FLHFMWFBIPVOJM-UHFFFAOYSA-N N=C(N)Nc1ccc(-c2cc3cc(NC(=N)N)ccc3s2)cc1 chembl_34 5.0 [] [] [] gram-positive +DKMOTYPZOLXDML-FPYGCLRLSA-N C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1ccc(C2=NCCN2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YYGMWTAKMHLIQJ-XVNBXDOJSA-N N=C(N)c1ccc(/C=C/c2cc3cc(C(=N)N)ccc3[nH]2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UHNLSPPEMSHVID-UHFFFAOYSA-N N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZFXOXVDKDVUPRJ-SNAWJCMRSA-N C(=C/c1cc2ccc(C3=NCCN3)cc2o1)\c1cc2cc(C3=NCCN3)ccc2[nH]1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HVBDSLZIDPYCFM-UHFFFAOYSA-N O=C(Nc1ccc(C2=NCCN2)cc1)c1cc2cc(C3=NCCN3)ccc2o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VMZIEDVZQZDRFL-ONEGZZNKSA-N C(=C/c1cc2cc(C3=NCCN3)ccc2o1)\c1cc2cc(C3=NCCN3)ccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UVPXOVJOGVULBU-SNAWJCMRSA-N N=C(N)c1ccc2[nH]c(/C=C/c3cc4ccc(C(=N)N)cc4o3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JPMJELIDHBAGPA-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KDCMPWCEBCMGNU-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C4=NS(=O)(=O)c5ccccc5N4C)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZGCICRKUHLTVBT-IBGZPJMESA-N CCN1C(N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)=NS(=O)(=O)c2ccccc21 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZMMPNUVHDLDPMQ-QHCPKHFHSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C4=NS(=O)(=O)c5ccccc5N4c4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FLVBVGQNNXFOLD-QMCAAQAGSA-N Cc1ccc(C(=O)CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1 chembl_34 3.0 2.0 2.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YBUIEYWGEMABAT-QMCAAQAGSA-N Cc1cccc(C(=O)CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)c1 chembl_34 4.0 2.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KFNWOERXHPPHSW-QMCAAQAGSA-N COc1ccc(C(=O)CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1 chembl_34 3.0 3.5 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZBUWGIAUFCAXTE-QMCAAQAGSA-N COc1cccc(C(=O)CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)c1 chembl_34 3.5 2.5 2.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LJEQEXXEANRFPP-YMQHIKHWSA-N O=C(CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1ccc(Cl)cc1 chembl_34 4.0 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UIBCQLRQQMVVNO-YMQHIKHWSA-N O=C(CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccc(Cl)c1 chembl_34 3.5 4.0 2.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +RSRGWSBUOQHQOD-YMQHIKHWSA-N O=C(CC(=O)c1ccccc1Cl)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O chembl_34 3.5 5.0 2.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DSVGKWCDEIBEBD-YMQHIKHWSA-N O=C(CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1ccccc1 chembl_34 4.0 3.5 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AMGLJTTXODUYEM-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(-c3ccc(Cl)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QTADDICPZBUWLN-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(-c3ccc(F)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ADPFZOTVTAUXMK-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FASBFIGBLIISKD-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ROIKBZKBSBBIGF-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(-c3ccccc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MMIAHQBRBKLXSI-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(N)=S)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DFKGBNFKEFSAKR-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(N)=S)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YNIFPYBTQBROLP-UHFFFAOYSA-N NC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RXIHSGOYAPMXRH-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(-c3cccs3)n2)cc1 chembl_34 4.0 [] [] [] gram-positive +CTTQODZDHMXCHO-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(-c3ccc(Br)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NLTYGOPVYNEYIC-UHFFFAOYSA-N NC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1cccs1 chembl_34 4.0 [] [] [] gram-positive +BPTJTOKLBQOJQR-UHFFFAOYSA-N NC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1 chembl_34 4.0 [] [] [] gram-positive +GIIZIKPVNIZSPD-UHFFFAOYSA-N NC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 [] [] [] gram-positive +GPDSEFVYXNSWST-UHFFFAOYSA-N NC(=S)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1 chembl_34 4.0 [] [] [] gram-positive +MUSGUKZLVUYEHO-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 chembl_34 4.0 gram-positive +IIMVDBYURLSTRW-UHFFFAOYSA-N N#CC(C#N)=C(SCc1nnc(-c2ccccc2)s1)SCc1nnc(-c2ccccc2)s1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +RUKXJLPLMYOBTQ-UHFFFAOYSA-N N#CC(C#N)=C(SCc1nnc(-c2ccc(Cl)cc2)s1)SCc1nnc(-c2ccc(Cl)cc2)s1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QECJUJHUTHJHBH-UHFFFAOYSA-N CN1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YQBINVMENNCCSR-UHFFFAOYSA-N CCN1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NOXPNJISIJGPOB-UHFFFAOYSA-N CCC(=O)N1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IRSWOKLDQKMQMX-UHFFFAOYSA-N CCCC(=O)N1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VNBUHKLVMWFGDQ-UHFFFAOYSA-N O=C(c1ccccc1)N1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AEMNTYRKUDDBAF-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YVYQTZYIJLVYOW-UHFFFAOYSA-N CS(=O)(=O)N1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NZXAKHZJLHLNPT-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4noc(-c5ccccc5)n4)nn3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PCWMARCDSMBBLT-UHFFFAOYSA-N c1ccc(CN2CCC(n3cc(-c4noc(-c5ccccc5)n4)nn3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YHHUXXDVYZSCGZ-UHFFFAOYSA-N CN1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1 chembl_34 4.5 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CRJSQQBPICENQR-UHFFFAOYSA-N CCN1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LIYZSAJFSXEBPA-UHFFFAOYSA-N CC(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +USNTWSOLCGPBTG-UHFFFAOYSA-N CCC(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SUKMCIGCOAGMQH-UHFFFAOYSA-N O=C(c1ccccc1)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MODZAOBMSGGCOW-UHFFFAOYSA-N CS(=O)(=O)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GJJQAOUCVCVBOG-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FNFFIMOIMFBQED-UHFFFAOYSA-N c1ccc(-c2nc(-c3cn(C4CCNCC4)nn3)no2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PKYVFEQWVSHHAE-UHFFFAOYSA-N CC(=O)N1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BWMRKPVBVUDNAJ-RTGDAMSHSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 chembl_34, spark 5.0 4.5 5.0 [] [] ['Fatty acids'] fungi +JLSUMCXIBPOCJG-LHFJYWTJSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCC(=O)Nc1ccccc1O chembl_34, spark 4.5 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +PLNYFFWOISRTTK-BQGSQNFOSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Fatty acids'] fungi +GEZNBMUXHAXQSI-ZDKIGPTLSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Nc1ccccc1O chembl_34, spark 4.0 5.0 4.0 [] [] [] gram-negative +DRXGYVCHNDEOSE-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 chembl_34, spark 4.0 4.0 [] [] ['Fatty acids'] fungi +CTRBNBZLLPSOLC-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccccc1O chembl_34, spark 4.0 4.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +NHLLFQDUIRCRFK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Fatty acids'] fungi +TXFJSCDVHWYLHG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1O chembl_34, spark 4.0 4.0 4.5 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZXJHZVUNEDHKQZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 chembl_34, spark 4.0 4.0 4.5 [] [] ['Fatty acids'] fungi +IFBOWHSGMKWESR-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)Nc1ccccc1O chembl_34, spark 4.0 4.0 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GWAPVSASNIVCFH-UHFFFAOYSA-N C=CCCCCCCCCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 chembl_34, spark 4.0 4.0 [] [] ['Fatty acids'] fungi +BHGGPDPSGMBKRE-UHFFFAOYSA-N C=CCCCCCCCCC(=O)Nc1ccccc1O chembl_34 4.0 4.0 4.0 [] [] [] fungi +DASUZCVFUIROFI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)c(F)c21 chembl_34 7.5 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MLMODLHTCCXBEQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(NC(C)C)n4)CC3)c(F)c21 chembl_34 7.0 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MHFDTSYJALIUOZ-UHFFFAOYSA-N CCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +AWAIRTVCGFORCX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(N5CCOCC5)n4)CC3)c(F)c21 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +NZMQDGNXQJHGSV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(N5CCCCC5)n4)CC3)c(F)c21 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +WTVXRZCCTKFEKZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC(C)(C)C)c(F)c21 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +NIBOFCRBNOCWKJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC(C)C)c(F)c21 chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OHKOVSNUXKAVQN-UHFFFAOYSA-N CCCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(CC)c4c3F)CC2)n1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +AMDSHAJFZBEWQZ-UHFFFAOYSA-N CCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(CC)c4c3F)CC2)n1 chembl_34 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ALFTVMTZCKZZII-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCC3)c(F)c21 chembl_34 6.5 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UVIPVURSKTWVJH-UHFFFAOYSA-N CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CC1 chembl_34 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NNFUXQGRXHLJKD-UHFFFAOYSA-N CCCNc1nc(NCCC)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(CC)c4c3F)CC2)n1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +GQGYVCYPBXQIRB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(NCCN5CCOCC5)n4)CC3)c(F)c21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +XUOPLHKJAZPELJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(NCCCN5CCOCC5)n4)CC3)c(F)c21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UVAYJCNXALJIMC-UHFFFAOYSA-N Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(NC(C)(C)C)n1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +HGPBYJVORXGXAU-UHFFFAOYSA-N Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(NC(C)C)n1 chembl_34 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RWBRRRBEZZFNJC-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4ccccc4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OMKHMNRJNFELMM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 chembl_34 6.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GAEHUOCUVCNBMW-UHFFFAOYSA-N CCCCNc1nc(NCCCC)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(CC)c4c3F)CC2)n1 chembl_34 6.0 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CGXWMBPXJPZOTA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(NC(C)(C)C)nc(NC(C)(C)C)n4)CC3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AIYYHQRTMKAAQX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(NC(C)C)nc(NC(C)C)n4)CC3)c(F)c21 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HRBYLFSUVRYUMG-UHFFFAOYSA-N CCCCNc1nc(NCCCC)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +LRNJUMVTWWDVGZ-UHFFFAOYSA-N CC(C)Nc1nc(NC(C)C)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 chembl_34 6.0 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VPZHXJYJELXAFH-UHFFFAOYSA-N Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(N2CCCCC2)n1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +LYRUNHNPCAIEDW-UHFFFAOYSA-N CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +PQBPGBCSKOZWJK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(NCCN5CCOCC5)nc(NCCN5CCOCC5)n4)CC3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NGUSPKKSUHXHRG-UHFFFAOYSA-N CCCNc1nc(NCCC)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DCMZSRAXQPGCQC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4cc(C)nc(NC(C)(C)C)n4)CC3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WDKAWPABSJSYCA-UHFFFAOYSA-N Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(N2CCOCC2)n1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DEOISXDMPQWQJW-UHFFFAOYSA-N Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(NCCN2CCOCC2)n1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZDZWFSCGJJMOHG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCN3CCOCC3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XQXYILOSZTVMKU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCCN3CCOCC3)c(F)c21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YHJIIDKKBUACCK-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KMVNVBOWSTZNTB-UHFFFAOYSA-N CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(C(F)(F)F)cc3)c2c1F chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FNVJEDJLOPVXQW-UHFFFAOYSA-N CC(C)Nc1c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(C(F)(F)F)cc3)c2c1F chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DKAJWLIPXUDMKM-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZHHMOMIROZTTME-UHFFFAOYSA-N CC(C)(C)Nc1nc(NC(C)(C)C)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 chembl_34 5.5 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +MDEJWLSBYWZEKH-UHFFFAOYSA-N CCCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +KVYBERCRZGEUHM-UHFFFAOYSA-N CCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MWUAYFAGTNOJSA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21 chembl_34 6.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZHIMTUWPJCXWMX-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4nc(NCCN5CCOCC5)nc(NCCN5CCOCC5)n4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FZSFTTFCKYCOES-UHFFFAOYSA-N Cc1cc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4Cc3ccc(C(F)(F)F)cc3)CC2)nc(N2CCN(C)CC2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FOELFLIASSRSAU-UHFFFAOYSA-N Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(NCCCN2CCOCC2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YIWVRTFJBHICTO-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCOCC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PABQAEOYTRUDBN-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCCCC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BOFMHAIUGLTZPZ-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OECKUXYJKKVQTA-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(NCCN3CCOCC3)c(F)cc2c1=O chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NQAZFFPUORKHTN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(NCCCN5CCOCC5)nc(NCCCN5CCOCC5)n4)CC3)c(F)c21 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BZHCIKWBDLGJCM-UHFFFAOYSA-N CN1CCN(c2nc(N3CCN(C)CC3)nc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5Cc4ccc(C(F)(F)F)cc4)CC3)n2)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WBMBFZFHNIOPQD-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(NCCCN3CCOCC3)c(F)cc2c1=O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OCGZWHVINAMTOO-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4nc(N5CCCCC5)nc(N5CCCCC5)n4)CC3)c(F)cc2c1=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VQBHQCFMFYOGMD-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4nc(NCCCN5CCOCC5)nc(NCCCN5CCOCC5)n4)CC3)c(F)cc2c1=O chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DVBPZMAILSKFLS-XLRPXKIPSA-N C[C@@H]1/C(=N/NC(N)=S)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1 chembl_34 4.0 4.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PHSPAHRSZYTRHN-QSAMBFGESA-N CC[C@@H]1/C(=N/NC(N)=S)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1 chembl_34 4.0 4.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PWZUDIMXNPPHCS-ZUJSQGTGSA-N C[C@@H]1/C(=N\NC(N)=S)[C@@H](C)[C@H](c2ccc(F)cc2)O[C@@H]1c1ccc(F)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GDRPHQFFSPPTJP-ZUJSQGTGSA-N C[C@@H]1/C(=N\NC(N)=S)[C@@H](C)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RNGRMUUCWDRLEY-ZUJSQGTGSA-N C[C@@H]1/C(=N\NC(N)=S)[C@@H](C)[C@H](c2ccc(Br)cc2)O[C@@H]1c1ccc(Br)cc1 chembl_34 4.5 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UNRAQLZFZOYYAV-HDEOWAJVSA-N Cc1ccc([C@H]2O[C@@H](c3ccc(C)cc3)[C@H](C)/C(=N/NC(N)=S)[C@H]2C)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IHTXSCJACLKALY-PDJOUXNSSA-N COc1ccc([C@H]2O[C@@H](c3ccc(OC)cc3)[C@H](C)/C(=N/NC(N)=S)[C@H]2C)cc1 chembl_34 5.0 4.0 4.0 ['Furanoid lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +TXOHEVUWHVTUMM-HRUZHYCZSA-N C[C@@H]1/C(=N/NC(=S)Nc2ccccc2)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1 chembl_34 4.0 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BOTSKRBYFGKITI-KQGMIZRTSA-N CC[C@@H]1/C(=N/NC(=S)Nc2ccccc2)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1 chembl_34 4.0 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IDCZBKYCTZVJTN-ABJAVWHFSA-N C[C@@H]1/C(=N\NC(=S)Nc2ccccc2)[C@@H](C)[C@H](c2ccc(F)cc2)O[C@@H]1c1ccc(F)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YTDYNIAVVJMPJI-ABJAVWHFSA-N C[C@@H]1/C(=N\NC(=S)Nc2ccccc2)[C@@H](C)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YNIAZEXLLSNPNI-ABJAVWHFSA-N C[C@@H]1/C(=N\NC(=S)Nc2ccccc2)[C@@H](C)[C@H](c2ccc(Br)cc2)O[C@@H]1c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FNAIKLHRUHNWON-NSZOWPAASA-N Cc1ccc([C@H]2O[C@@H](c3ccc(C)cc3)[C@H](C)/C(=N/NC(=S)Nc3ccccc3)[C@H]2C)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SZGIBRNHGBOMHO-ZXBPBXTMSA-N COc1ccc([C@H]2O[C@@H](c3ccc(OC)cc3)[C@H](C)/C(=N/NC(=S)Nc3ccccc3)[C@H]2C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XPVDVOBPDNVXRW-ABJAVWHFSA-N C[C@@H]1/C(=N\NC(=S)Nc2ccccc2)[C@@H](C)[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1Cl chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +HRNJLSDPXVAZMJ-ABJAVWHFSA-N C[C@@H]1/C(=N\NC(=S)Nc2ccccc2)[C@@H](C)[C@H](c2cccc(Cl)c2)O[C@@H]1c1cccc(Cl)c1 chembl_34 4.5 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OWQODBYAPCNBAX-ZXBPBXTMSA-N COc1cccc([C@H]2O[C@@H](c3cccc(OC)c3)[C@H](C)/C(=N/NC(=S)Nc3ccccc3)[C@H]2C)c1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MTFKOJLUBNPXOJ-CYBMUJFWSA-N Cc1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)o1 chembl_34 6.0 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +INDSFRHHAWVRGR-CQSZACIVSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COc5ccon5)OC4=O)cc3F)cn2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QGRQECWXYVPBQR-LBPRGKRZSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CF)OC4=O)cc3F)cn2)n1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +AEFANRYENYLABF-CYBMUJFWSA-N COC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FCXNPTZXPNYXSL-ZDUSSCGKSA-N CNC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UMDFPBBDOJKRCK-AWEZNQCLSA-N CN(C)C[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QPCFSBWKKQHCPW-AWEZNQCLSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](Cn5cncn5)OC4=O)cc3F)cn2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RYMCGLMHRHCIHM-CQSZACIVSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](Cn5nccn5)OC4=O)cc3F)cn2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FSEGUXFZDOGRSR-AWEZNQCLSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)n1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VGESTXYAOLWJQD-AWEZNQCLSA-N COCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)nc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +LZDGGBJSKJWPPL-HNNXBMFYSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CNC(=O)c5ccco5)OC4=O)cc3F)cn2)n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CJQBNVXKRDKRDH-HNNXBMFYSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CNC(=O)c5cccs5)OC4=O)cc3F)cn2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SSYFXLFMQSGNPM-ZDUSSCGKSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CNC(=O)CO)OC4=O)cc3F)cn2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PNGJAGRIINVGJG-OAHLLOKOSA-N Cc1nnc(-c2ccc(-c3ccc(N4C[C@H](COc5ccon5)OC4=O)cc3F)cn2)o1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UOVCACHIWZBDTK-HNNXBMFYSA-N Cc1nnc(-c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)o1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XLLXHGCGAQJLLK-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nnnn4C)nc3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZQCPSDWUSDOQTE-PSMGVCQDSA-N C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CO chembl_34, spark 4.0 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +QTEJGXGKZMMAET-LIFMYINOSA-N CC(C)=CC(CO)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 chembl_34, spark 5.0 4.5 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +YIWOAJFKIIOXPS-RYZLOPLISA-N CC(C)=C[C@@H](O)[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 chembl_34, spark 5.0 4.5 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +VTYBQDOWCVDGMQ-LBPRGKRZSA-N COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCOCC(=S)N1 chembl_34 6.0 [] [] ['Polyketides'] gram-positive +UPDXISSKAIJRGQ-AWEZNQCLSA-N COc1cc(O)c2c(c1C)C(=O)OCCCCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.5 5.0 [] [] ['Polyketides'] gram-positive +FZRVVULTPRHJFV-AWEZNQCLSA-N COc1cc(O)c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 7.0 6.0 [] [] [] gram-positive +MAFLJNTVNQLEPD-ZDUSSCGKSA-N COc1cc(O)c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(CO)no1)CSC2 chembl_34 7.0 [] [] [] gram-positive +VNIJIUFPTSFAHC-ZOWNYOTGSA-N COc1cc(O)c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(CN)no1)CSC2.Cl chembl_34 6.0 4.5 [] [] [] gram-positive +ZATCZGDDQNCMOA-JSGCOSHPSA-N COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)CCCC(=S)N[C@H](c1nc(CN)no1)CSC2 chembl_34 4.0 [] [] [] gram-positive +IOSILJJJXXHYEV-JSGCOSHPSA-N COc1cc(O)c2c(c1C)C(=O)O[C@H](CO)CCCC(=S)N[C@H](c1nc(CO)no1)CSC2 chembl_34 5.0 [] [] [] gram-positive +ZGZCEIZHBJQVGJ-ZFWWWQNUSA-N COc1cc(O)c2c(c1C)C(=O)OC[C@H](CO)CCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 5.0 [] [] [] gram-positive +ZGZCEIZHBJQVGJ-HIFRSBDPSA-N COc1cc(O)c2c(c1C)C(=O)OC[C@@H](CO)CCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 4.0 [] [] [] gram-positive +BNKPEZRSZSLSBR-ZFWWWQNUSA-N COc1cc(O)c2c(c1C)C(=O)OC[C@H](CO)CCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] [] gram-positive +BNKPEZRSZSLSBR-HIFRSBDPSA-N COc1cc(O)c2c(c1C)C(=O)OC[C@@H](CO)CCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] [] gram-positive +NFUZAGIOPMGFQM-LBPRGKRZSA-N COc1cc(O)c2c(c1Cl)C(=O)OCCCCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 7.0 [] [] ['Polyketides'] gram-positive +UCRKWUUQFYTWLX-LBPRGKRZSA-N COc1cc(O)c2c(c1Cl)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 7.0 [] [] [] gram-positive +VVPRDHFSZHOWHJ-MERQFXBCSA-N COc1cc(O)c2c(c1Cl)C(=O)OCCCCC(=S)N[C@H](c1nc(CN)no1)CSC2.Cl chembl_34 7.0 4.5 [] [] [] gram-positive +NEFMBROMDBPUIE-LBPRGKRZSA-N COc1cc(O)c2c(c1Br)C(=O)OCCCCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 7.0 5.0 [] [] [] gram-positive +FEQCEQWFNFXTRM-LBPRGKRZSA-N COc1cc(O)c2c(c1Br)C(=O)OCCCCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 7.0 6.0 [] [] [] gram-positive +KMPZDYWWSMVXKN-MERQFXBCSA-N COc1cc(O)c2c(c1Br)C(=O)OCCCCC(=S)N[C@H](c1nc(CN)no1)CSC2.Cl chembl_34 6.0 [] [] [] gram-positive +DCJCZUWKBXOAOI-LBPRGKRZSA-N COc1cc(O)c2c(c1C)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +ANWLGWSGGISQCD-LBPRGKRZSA-N COc1cc(O)c2c(c1C)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PTRAECDVGLNBAE-LBPRGKRZSA-N COc1cc(O)c2c(c1C)C(=O)OCC(=S)NCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZXVVLSBHIBVIFK-LBPRGKRZSA-N COc1cc(O)c2c(c1C)C(=O)OCC(=S)NCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YQEKTMOZYPLPML-JTQLQIEISA-N COc1cc(O)c2c(c1Cl)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 5.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AFRSJPKOQUIUFL-JTQLQIEISA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 6.0 [] [] ['Polyketides'] gram-positive +PUWISSRJEBBEOA-JTQLQIEISA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +DPCPRTNWMIWLET-JTQLQIEISA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=S)NCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QFXALHDMURQFGZ-NSHDSACASA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)N(C)CC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WWOBGHMUNKCAJP-NSHDSACASA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)N(C)CC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KCXJVODEPMTCFA-KCJUWKMLSA-N COc1cc(O)c2c(c1Br)C(=O)O[C@H](C)C(=O)NCC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YFKCENLIOMSWKW-KCJUWKMLSA-N COc1cc(O)c2c(c1Br)C(=O)O[C@H](C)C(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +XBBRGFYIAVFJIA-YCRPNKLZSA-N COc1cc(O)c2c(c1Br)C(=O)O[C@H](c1ccccc1)C(=O)NCC(=S)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AGVAUMZIHRRQKP-MERQFXBCSA-N COc1cc(O)c2c(c1Br)C(=O)OCCNCC(=O)N[C@H](c1nc(C)no1)CSC2.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PHUUEOYCAXJHFF-MERQFXBCSA-N COc1cc(O)c2c(c1Br)C(=O)OCCNCC(=S)N[C@H](c1nc(C)no1)CSC2.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HKWFRSFUSQCXIY-YDALLXLXSA-N COc1cc(O)c2c(c1Br)C(=O)OCCN(C)CC(=O)N[C@H](c1nc(C)no1)CSC2.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IJGXHCOXLIGRHL-ZDUSSCGKSA-N COc1cc(O)c2c(c1Br)C(=O)OCCN(C(C)=O)CC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 5.0 [] [] [] gram-positive +PRIIVFUITCUBDJ-AWEZNQCLSA-N COc1cc(O)c2c(c1Br)C(=O)OCCN(C(=O)C1CC1)CC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZZVFKXAYDYGUEI-AWEZNQCLSA-N COc1cc(O)c2c(c1Br)C(=O)OCCN(C(=O)C(C)(C)C)CC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 6.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DRUDYPLWSLICJI-LBPRGKRZSA-N COc1cc(O)c2c(c1Br)C(=O)OCCN(S(C)(=O)=O)CC(=O)N[C@H](c1nc(C)no1)CSC2 chembl_34 4.0 [] [] [] gram-positive +XXIOJSQEKZNLAE-MOGJOVFKSA-N COc1cc(O)c2c(c1Br)C(=O)OCCN(C(=O)[C@@H](N)CC(C)C)CC(=O)N[C@H](c1nc(C)no1)CSC2.Cl chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +ODCHVEJTYRVBEW-NSHDSACASA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C3CC3)no1)CSC2 chembl_34 6.0 [] [] ['Polyketides'] gram-positive +ARIHALOTCKZBFG-JTQLQIEISA-N COCc1noc([C@@H]2CSCc3c(O)cc(OC)c(Br)c3C(=O)OCC(=O)NCC(=O)N2)n1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +PJJZETNTHJYHCW-VIFPVBQESA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(CO)no1)CSC2 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +HKIHVOPXXGJSMK-FVGYRXGTSA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(CN)no1)CSC2.Cl chembl_34 4.0 [] [] ['Polyketides'] gram-positive +CPKWWRMDLSIYOV-FVGYRXGTSA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(CN)no1)CSC2.Cl chembl_34 6.0 [] [] ['Polyketides'] gram-positive +PSPVJWIAJIPFDX-YDALLXLXSA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(CNC(C)C)no1)CSC2.Cl chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides', 'Polyketides'] gram-positive +JXHVVZSSBMGXLR-YDALLXLXSA-N COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(CNC(C)C)no1)CSC2.Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GBAMGKOMMOEKIB-GVARAGBVSA-N Cc1cc(O)c2c(c1)O[C@@]1(C)[C@@H](O)CC[C@H](O)[C@]1(O)C2=O chembl_34 3.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-negative +SCOQIJBVVKZZHE-GVARAGBVSA-N C[C@@]12Oc3cc(CO)cc(O)c3C(=O)[C@@]1(O)[C@@H](O)CC[C@@H]2O chembl_34 4.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-negative +KYUNATJAFQPBJE-BXUZGUMPSA-N C[C@]1([C@H]2CCC(=O)O2)CC(=O)c2c(O)cc(O)cc2O1 chembl_34 3.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +SIUXYUWNLUKHJD-FVQBIDKESA-N COC1=CC(=O)[C@@H](O)[C@@]2(O)C(=O)c3c(O)cc(C)cc3O[C@]12C chembl_34 3.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-negative +YBQTVIMCHXORHO-UHFFFAOYSA-N COC(=O)c1cc(O)cc2oc3cccc(O)c3c(=O)c12 chembl_34 3.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-negative +COBAEYCUCRUGRP-MLUIRONXSA-N C[C@H]1Oc2cccc(O)c2C(=O)[C@@H]1O chembl_34 3.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +DNVPQKQSNYMLRS-APGDWVJJSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +DRYAIORIKWDUCC-AHFZSLFQSA-N Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)C1=C(O)C=C[C@H](O)[C@]1(C)O3)C(=O)C1=C(O)C=CC(=O)[C@]1(C)O2 chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] fungi +GBMTZPOOUSIYGF-UHFFFAOYSA-N CC(C)(C)c1ccc(NC(=O)CCN)c(-c2ccc(-c3cc(C(C)(C)C)ccc3NC(=O)CCN)nn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] [] gram-positive +LDMKLEDUTQMGOX-UHFFFAOYSA-N CC(C)(C)c1ccc(NC(=O)CCN)c(-c2ccc(-c3cc(C(C)(C)C)ccc3NC(=O)CCN)nc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] [] gram-positive +FVQDYBIHSLWWLN-UHFFFAOYSA-N CC(C)(C)c1ccc(NC(=O)CCN)c(-c2ccc(-c3cc(C(C)(C)C)ccc3NC(=O)CCN)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] [] gram-positive +OUTNEPFJWQDXNU-UHFFFAOYSA-N NCCC(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)CCN)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XUMFVGYHZGJWKM-UHFFFAOYSA-N NCCC(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)CCN)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NQYKWSRICAZOCD-UHFFFAOYSA-N NCCC(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)CCN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MRNAOBJSVDTPKA-UHFFFAOYSA-N NCCC(=O)Nc1ccccc1-c1ccc(-c2ccccc2NC(=O)CCN)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PXXCNNFFECOKNC-UHFFFAOYSA-N CC(C)(C)c1ccc(NC(=O)CCCCN)c(-c2ccc(-c3cc(C(C)(C)C)ccc3NC(=O)CCCCN)nn2)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YKYQBFGGADWNLA-UHFFFAOYSA-N CC(C)(C)c1ccc(NC(=O)CCCCN)c(-c2ccc(-c3cc(C(C)(C)C)ccc3NC(=O)CCCCN)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CELTYSYABWVSMP-UHFFFAOYSA-N CC(C)(C)c1ccc(NC(=O)CCCCNC(=N)N)c(-c2ccc(-c3cc(C(C)(C)C)ccc3NC(=O)CCCCNC(=N)N)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VGDFCPGJKLCUFL-VMPREFPWSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1 chembl_34 6.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LBWZFNAGWGIVLH-FKBYEOEOSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BSQXTFKJAMCRFM-ONTIZHBOSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(c1ccccc1)c1ccccc1)C(N)=O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XMKUDHNZFNGKSX-CPCREDONSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c2c1 chembl_34, spark 6.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FSHXZOMORWHEPF-CHQNGUEUSA-N NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HRWXERFIJUKLGF-VABKMULXSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RIYVSJKWUAHLBF-YCVJPRETSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HMRLQEZRHQRGFB-HVCNVCAESA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HNFKXYNROBMUAI-ZXRKZBAXSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)NCc1ccccc1 chembl_34 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WINIFJNDPLPGFU-ZXRKZBAXSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 chembl_34 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FVKULCSGIXKHIC-HVCNVCAESA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 chembl_34 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SGBUNANFYAIBCR-FSEITFBQSA-N N=C(N)Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](N)Cc2ccc(NC(=N)N)cc2)C(=O)NCc2ccccc2)cc1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JMDULECOHIXMNX-MZHFYNGJSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C4=N[C@H](C(=O)N5CCC[C@H]5C(N)=O)CO4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VWEJBPFFISOPOP-HFOPRICVSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(C(N)=O)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CTOBNMZFQINUBT-AJXKHVGSSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(C)=O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PTLZTRDVKSIZPW-GQSRCBBNSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NS(C)(=O)=O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GNHPSTUWHNBLPB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2sc3c4ccccc4[nH]c3c2c1=O chembl_34 8.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DMWAQMPFYIOCAO-UHFFFAOYSA-N Cc1ccc2c(c1)[nH]c1c2sc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IDAISBQLJLQTMR-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2sc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 8.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LMSWOQIBAAPWOK-UHFFFAOYSA-N COc1c(C)cc2c([nH]c3c2sc2c3c(=O)c(C(=O)O)cn2C2CC2)c1C chembl_34 6.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZXJDMVLPGLNCDA-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2sc3c4ccc(F)cc4[nH]c3c2c1=O chembl_34 8.5 7.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BGZAIIBIPRCFOS-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc[nH]2)C(C(=O)Nc2ccc(C)cc2)=C(C)N1 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +AAMYPKVPKWXIMA-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccc2C)C(c2ccccn2)C(C(=O)Nc2ccccc2C)=C(C)N1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DMNLQBDXMFTSGY-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Cl)c1C1CC(C2C(=O)NC(=O)NC2=O)=NN1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VXWOGNFGUGONQO-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Cl)c1C1CC(C2C(=O)N(C)C(=O)N(C)C2=O)=NN1 chembl_34, spark 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +PSUWDAISJPSWNN-BQYQJAHWSA-N Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)C1C(=O)NC(=S)NC1=O chembl_34, spark 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +VGEXVPKETQJORW-BQYQJAHWSA-N Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)C1C(=O)NC(=O)NC1=O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PCMLNSJPJGKFTN-MDZDMXLPSA-N Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)C1C(=O)N(C)C(=O)N(C)C1=O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SLYLMYKUIDNWBL-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Cl)c1C1CC(C2C(=O)NC(=S)NC2=O)=NN1 chembl_34, spark 4.0 4.0 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +PGCNRGFEAWOEDS-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JUXCBZISOLOVDA-AWEZNQCLSA-N CCC(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CDXRMNCICFAXQW-ZDUSSCGKSA-N O=C(CCl)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CRFKOMOPGFYCNJ-LBPRGKRZSA-N O=C(NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1)C(Cl)Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XRISWNNEIKWEOK-HNNXBMFYSA-N O=C(NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1)C1CC1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OWAWUCVQBCZFLR-AWEZNQCLSA-N CC(=S)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WIPUVGXMPJCMDN-AWEZNQCLSA-N CCC(=S)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WAJMPGXGDQLGFJ-INIZCTEOSA-N CCCCNC(=S)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PUXCHVQUNMAUJL-HNNXBMFYSA-N CCCC(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GJICNHYAYGHUFC-INIZCTEOSA-N CCCCC(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KLQKWGBHLIGNLN-INIZCTEOSA-N CC(C)CC(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LILPOIRXVJNRFA-HNNXBMFYSA-N CC(C)C(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VCRNGPCTAFLQRN-INIZCTEOSA-N O=C(NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1)C1CCC1 chembl_34, spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QGCATSYOEXMOOW-ZDUSSCGKSA-N COC(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MYYPKHIVWUUZMI-AWEZNQCLSA-N CCOC(=O)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AFZSVDCZSIDVJS-HNNXBMFYSA-N CC(C)NC(=S)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IGUMNRSDIAGRHD-HNNXBMFYSA-N COCCNC(=S)NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RQSUJBPFSUWQSA-UHFFFAOYSA-N CC(C)CC(=O)OC(c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1 chembl_34 4.5 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +RQSUJBPFSUWQSA-INIZCTEOSA-N CC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1 chembl_34 4.0 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +RQSUJBPFSUWQSA-MRXNPFEDSA-N CC(C)CC(=O)O[C@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +YZMBJIBYULJNRB-HOCLYGCPSA-N N=C(N)NCCCC[C@H](O)CC(=O)N[C@@H](O)CNCCCCNCCCN chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BLUYEPLOXLPVCJ-INIZCTEOSA-N N=C(N)NCCCCCCC(=O)N[C@@H](O)CNCCCCNCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HFNDGMJKLKYYRZ-UHFFFAOYSA-N COC(NC(=O)CCCCCCNC(=N)N)C(=O)NCCCCNCCCN chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IGQBJSZIPLIERT-UHFFFAOYSA-N N=C(N)NCCCCCCC(=O)NC(C(=O)NCCCCNCCCN)c1ccc(Br)cc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CXCMVACZRQLRBE-UHFFFAOYSA-N N=C(N)NCCCCCCC(=O)NC(CCc1ccccc1)C(=O)NCCCCNCCCN chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PPIJBKDZMOYFAW-UHFFFAOYSA-N N=C(N)NCCCCCCC(=O)NCC(=O)NCCCCNCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FLZPKLZBUIZMJL-MFFYYBHRSA-N C/C(=N\NC(=O)/C(C#N)=C\c1ccc(F)cc1)c1nc(-c2ccccc2)[nH]c1C chembl_34, spark 5.0 5.0 gram-positive +RTDUEFFGAPIOCT-RQZCQDPDSA-N C/C(=N\NC(N)=S)c1nc(-c2ccccc2)[nH]c1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LSIVIGGYLAIBBL-CWJWPRAQSA-N C/C(=N\N=C1\N=C(c2ccccc2)CS1)c1nc(-c2ccccc2)[nH]c1C chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +GLBCEOLAXRAWIM-VXLYETTFSA-N C/C(=N\N=C1\NC(=O)CS1)c1nc(-c2ccccc2)[nH]c1C chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +LLSPDVCBZDPWSM-ARLHGKGLSA-N COc1c(N2CC[C@@H](C(C)NC3CCCC3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LXGUTKQICOKDDJ-PIJUOVFKSA-N COc1c(N2CC[C@@H](C(C)N(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LXGUTKQICOKDDJ-NWDGAFQWSA-N COc1c(N2CC[C@@H]([C@H](C)N(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CECJUHKZSOSOJJ-JTQLQIEISA-N COc1c(N2CC[C@H](C(C)(C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JJXVSVJEJSJYPS-LLVKDONJSA-N CNC(C)(C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +XWJFTLWBIBTSRI-GFCCVEGCSA-N CCNC(C)(C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GARRLQVMZRGRSP-GFCCVEGCSA-N COc1c(N2CC[C@@H](C(C)(C)NCCF)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QZLOQBYMOFGKCP-CQSZACIVSA-N COc1c(N2CC[C@@H](C(C)(C)NCC(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +NUDHXUOUICHWCB-UHFFFAOYSA-N COc1c(N2CCC(C(C)(C)NC3CC3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +IPKVGCDYLPKSHY-GFCCVEGCSA-N COc1c(N2CC[C@@H](C(C)(C)N(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 6.5 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FUIWHAOIPKPCER-SNVBAGLBSA-N COc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 8.0 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BIFUBTLJPKQHCM-ABAIWWIYSA-N CC[C@H](NC)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BIFUBTLJPKQHCM-IAQYHMDHSA-N CC[C@@H](NC)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZXMIJCNCEABPNG-INHVJJQHSA-N COc1c(N2CC[C@@H](C(N)c3nccs3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +LYVDLCJLCOFXJA-INHVJJQHSA-N COc1c(N2CC[C@@H](C(N)c3ncco3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +QJMFWRKSLLPAGR-GKOGFXNCSA-N COc1c(N2CC[C@@H](C(N)c3ccccn3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +LRIHMVWDTGSVKD-UHFFFAOYSA-N COc1c(N2CCNCC2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 6.0 8.0 [] [] ['Alkaloids'] gram-negative +PAGNERNSMOUOJL-MRVPVSSYSA-N COc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +PAGNERNSMOUOJL-QMMMGPOBSA-N COc1c(N2CC[C@H](N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 8.0 [] [] ['Alkaloids'] gram-negative +BLXRXCUUZCJCNX-SECBINFHSA-N CN[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +BLXRXCUUZCJCNX-VIFPVBQESA-N CN[C@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KNDXGEBFIJOZPT-SECBINFHSA-N COc1c(N2CC[C@H](CN)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 8.0 [] [] ['Alkaloids'] gram-negative +KNDXGEBFIJOZPT-VIFPVBQESA-N COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.5 8.0 [] [] ['Alkaloids'] gram-negative +YPROGILHCUOGGE-JTQLQIEISA-N CNC[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MGJONUWNPUPIBP-NSHDSACASA-N COc1c(N2CC[C@@H](CNCCF)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WIZUQCKPHTULMX-LBPRGKRZSA-N COc1c(N2CC[C@@H](CNC(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HIXFZNRGOXJWKN-UHFFFAOYSA-N COc1c(N2CCC(CNCC(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +XHFKPCCEOVJCEM-NSHDSACASA-N COc1c(N2CC[C@@H](CNC3CC3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 8.0 [] [] ['Alkaloids'] gram-negative +FCEIZUFYTSCAFC-NSHDSACASA-N COc1c(N2CC[C@@H](CN(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OEFVEGDPRVNFMP-QVDQXJPCSA-N COc1c(N2CC[C@@H](C(C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.5 8.0 [] [] ['Alkaloids'] gram-negative +OEFVEGDPRVNFMP-NXEZZACHSA-N COc1c(N2CC[C@@H]([C@@H](C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.5 8.0 [] [] ['Alkaloids'] gram-negative +OEFVEGDPRVNFMP-VHSXEESVSA-N COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 8.0 [] [] ['Alkaloids'] gram-negative +OEFVEGDPRVNFMP-AXDSSHIGSA-N COc1c(N2CC[C@H](C(C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OEFVEGDPRVNFMP-ZJUUUORDSA-N COc1c(N2CC[C@H]([C@@H](C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OEFVEGDPRVNFMP-UWVGGRQHSA-N COc1c(N2CC[C@H]([C@H](C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SOJRULJEVFPUAA-RRKGBCIJSA-N CNC(C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34 7.5 8.0 [] [] ['Alkaloids'] gram-negative +SOJRULJEVFPUAA-GHMZBOCLSA-N CN[C@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SOJRULJEVFPUAA-WDEREUQCSA-N CN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.0 8.0 [] [] ['Alkaloids'] gram-negative +SOJRULJEVFPUAA-DTIOYNMSSA-N CNC(C)[C@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 6.5 7.0 [] [] ['Alkaloids'] gram-negative +LZRSEOLZRGKLTA-PIJUOVFKSA-N CCNC(C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +LZRSEOLZRGKLTA-NWDGAFQWSA-N CCN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1 chembl_34, spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +HGRMJFQMMABBOE-VXGBXAGGSA-N COc1c(N2CC[C@@H]([C@@H](C)NCCF)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +HGRMJFQMMABBOE-NWDGAFQWSA-N COc1c(N2CC[C@@H]([C@H](C)NCCF)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +MQFPHOIGJGZROC-ZGTCLIOFSA-N COc1c(N2CC[C@@H](C(C)NC(C)C)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +QBYYEQRDIVDUDE-PIJUOVFKSA-N COc1c(N2CC[C@@H](C(C)NC3CC3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +QBYYEQRDIVDUDE-KIYNQFGBSA-N COc1c(N2CC[C@H](C(C)NC3CC3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +JCMPHXWNJPFEFL-TYZXPVIJSA-N COc1c(N2CC[C@@H](C(C)NCC3CC3)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +AMPIBHISOFMVMB-UHFFFAOYSA-N O=C1C(Cl)=C(Cl)C(=O)N1Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PEVIFCOPDASLPN-UHFFFAOYSA-N O=C1C(Cl)=C(Cl)C(=O)N1CCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OZYHPZMQTNHZNW-UHFFFAOYSA-N O=C1C(Cl)=C(Cl)C(=O)N1CCCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FUGFOMRHYUSHOU-UHFFFAOYSA-N O=C1C(Cl)=C(Cl)C(=O)N1CCCCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QAVUFFJVZGZJMO-UHFFFAOYSA-N CC1=CC(=O)N(c2ccccc2)C1=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KOQFJKQRPZRORH-UHFFFAOYSA-N CC1=CC(=O)N(Cc2ccccc2)C1=O chembl_34 5.0 [] [] [] fungi +RCHHHICSPDBKAN-UHFFFAOYSA-N CC1=CC(=O)N(CCc2ccccc2)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +HWEUBSDLGVNYJY-UHFFFAOYSA-N CC1=CC(=O)N(CCCc2ccccc2)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +IJIWCSDLVXSVSD-UHFFFAOYSA-N CC1=CC(=O)N(CCCCc2ccccc2)C1=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +NWEXGKZWIAYHGY-UHFFFAOYSA-N CC1=C(C)C(=O)N(Cc2ccccc2)C1=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +XAHCEMQKWSQGLQ-UHFFFAOYSA-N COc1ccc(N2C(=O)C=CC2=O)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UNCUTNPWBZKJHD-UHFFFAOYSA-N COc1cccc(N2C(=O)C=CC2=O)c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FOGSUFVHERDFDM-UHFFFAOYSA-N COc1ccc(N2C(=O)C=CC2=O)cc1OC chembl_34 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FZOPHURHMRGGIY-UHFFFAOYSA-N COc1ccc(N2C(=O)C=CC2=O)c(OC)c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QYOJZFBQEAZNEW-UHFFFAOYSA-N Cc1ccccc1N1C(=O)C=CC1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +KCFXNGDHQPMIAQ-UHFFFAOYSA-N Cc1ccc(N2C(=O)C=CC2=O)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CGKPENZHIVRDPZ-UHFFFAOYSA-N O=C1C=CC(=O)N1c1ccc2c(c1)OCO2 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SBKKXWSZVVDOLR-UHFFFAOYSA-N O=C1C=CC(=O)N1c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FPZQYYXSOJSITC-UHFFFAOYSA-N O=C1C=CC(=O)N1c1ccc(Cl)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FECSFBYOMHWJQG-UHFFFAOYSA-N O=C1C=CC(=O)N1c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GIXQASIEVHMYQH-UHFFFAOYSA-N O=C1C=CC(=O)N1c1ccc(I)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +WQAYULVQTJAUMD-UHFFFAOYSA-N O=C1C=CC(=O)N1c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +KOHAAQZNKXPOID-UHFFFAOYSA-N CC(C)(C)c1ccccc1N1C(=O)C=CC1=O chembl_34 5.0 [] [] [] fungi +SEEYREPSKCQBBF-UHFFFAOYSA-N CN1C(=O)C=CC1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +HDFGOPSGAURCEO-UHFFFAOYSA-N CCN1C(=O)C=CC1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +DABFKTHTXOELJF-UHFFFAOYSA-N CCCN1C(=O)C=CC1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +JNPCNDJVEUEFBO-UHFFFAOYSA-N CCCCN1C(=O)C=CC1=O chembl_34 5.5 [] [] ['Alkaloids'] fungi +XIOTXDOIWZEAJW-UHFFFAOYSA-N O=C1C=CC(O)N1CCc1ccccc1 chembl_34 4.0 [] [] [] fungi +WTJUMTKYJRFJCW-UHFFFAOYSA-N O=C1C=CC(O)N1CCCc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WHZLCOICKHIPRL-SREVYHEPSA-N O=C(O)/C=C\C(=O)Nc1ccccc1 chembl_34 4.0 [] [] [] fungi +BHWGQIYJCMMSNM-SREVYHEPSA-N O=C(O)/C=C\C(=O)NCc1ccccc1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +XCOLWDZEHYDCOP-UHFFFAOYSA-N CC1=C(C)C(=O)N(c2ccccc2)C1=O chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OIHNXODHCIZQTB-UHFFFAOYSA-N CC1=C(C)C(=O)N(CCc2ccccc2)C1=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +QWRPNUCONJHYEU-UHFFFAOYSA-N CC1=C(C)C(=O)N(CCCc2ccccc2)C1=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +XCUYMWPLHXCTNA-UHFFFAOYSA-N O=C1C=CC(O)N1c1ccccc1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AYQNQEOPOQEFRC-UHFFFAOYSA-N O=C1C=CC(O)N1Cc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +IGDBIXOWYVZOPM-UHFFFAOYSA-N O=C1C=CC(O)N1CCCCc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YYVBSDLEUDPMLN-UHFFFAOYSA-N CC1=CC(=O)N(c2ccccc2)C1O chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MLKTWGMXJPWFPL-UHFFFAOYSA-N CC1=CC(=O)N(CCCc2ccccc2)C1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +DAVPCYGRMQHTCF-UHFFFAOYSA-N CC1=C(C)C(=O)N(CCCCc2ccccc2)C1=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +IREPTAJLMFBTRP-SREVYHEPSA-N O=C(O)/C=C\C(=O)NCCc1ccccc1 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides'] fungi +UZMRICJRXBFDHL-HJWRWDBZSA-N O=C(O)/C=C\C(=O)NCCCc1ccccc1 chembl_34 4.0 [] [] [] fungi +YHFZNBXTQFHWGR-TXKCWOHGSA-N CC1(C)C(=O)CC[C@]2(C)[C@H]3Cc4c(O)cc5c(c4O[C@@]3(C)CC[C@@H]12)COC5=O chembl_34 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] acid-fast +AAGQILLTUBPRPF-VCZKCASYSA-N CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)O[C@H]2O chembl_34, spark 5.0 4.5 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +YMYZEYRNPFVYQM-UPFWHWMBSA-N CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O chembl_34, spark 5.0 4.5 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +PWNLVHXPDDFBAP-YJFPDCRJSA-N CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1[C@H](O)OC2=O chembl_34, spark 5.0 4.75 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +BBHAAZMOYFZRHO-YQLNDFCVSA-M CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)N(CC(=O)[O-])[C@H]2OC.[Na+] chembl_34 5.0 4.0 gram-positive +VLFJWLVMFJQJEU-VUZQMFHASA-N CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]3[C@@]12C chembl_34, spark 5.0 4.5 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +KUKXABQOPRSQOW-IQVVWXMOSA-N CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O chembl_34, spark 6.0 5.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +FWIZAEZOEFOBCD-LGBXHZPNSA-N N=C(N)NCCCCNC(=O)[C@@]1(O)[C@H](Cc2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(=N)N chembl_34, spark 5.0 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PIHIJDUVKHNVTR-POLDFPFKSA-N NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN chembl_34, spark 5.0 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UZCOIZGXRQQQCW-JZRGNDHQSA-N N=C(N)NCCCCN1C(=O)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@]1(O)C(=O)NCCCCN chembl_34, spark 5.0 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RPGMNINLCSRHGB-JZRGNDHQSA-N N=C(N)NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN chembl_34, spark 5.0 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IQLRDTYLDFKBLR-KJURRLFSSA-N C[C@H]1CC[C@@H]2[C@H](C=C[C@H]3[C@H](C)/C=C/C[C@]4(C)C=C(CO)[C@H](C[C@@H](C)O)C[C@]45OC(=O)C(=C5O)C(=O)[C@@]23C)C1 chembl_34 5.0 4.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QITUJUVRRULAQB-UHFFFAOYSA-N CC1C(=O)CC(c2ccccc2)N(C(=O)Cn2ccnc2)C1c1ccccc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UWPNKBCSKDRBJI-UHFFFAOYSA-N CCC1C(=O)CC(c2ccccc2)N(C(=O)Cn2ccnc2)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AHUKDBFUVJNLJK-UHFFFAOYSA-N CC(C)C1C(=O)CC(c2ccccc2)N(C(=O)Cn2ccnc2)C1c1ccccc1 chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +RPBVLVICPNKVAG-UHFFFAOYSA-N CC1C(=O)C(C)C(c2cccc(F)c2)N(C(=O)Cn2ccnc2)C1c1cccc(F)c1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +BAKWTAHNLSSCMX-UHFFFAOYSA-N COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2C(=O)Cn2ccnc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LAWYXLAHNUVBTP-UHFFFAOYSA-N CC1C(=O)C(C)C(c2cccc(F)c2)N(C(=O)Cn2cnc3ccccc32)C1c1cccc(F)c1 chembl_34 4.5 5.0 4.0 [] [] ['Alkaloids'] gram-negative +FZFNEUOWDAUVLQ-UHFFFAOYSA-N CC1C(=O)C(C)C(c2ccc(F)cc2)N(C(=O)Cn2cnc3ccccc32)C1c1ccc(F)cc1 chembl_34 4.0 4.5 4.5 [] [] ['Alkaloids'] fungi +HFMDKCDIYABJDA-UHFFFAOYSA-N CCC1C(=O)CC(c2ccc(F)cc2)N(C(=O)Cn2cnc3ccccc32)C1c1ccc(F)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FZHGLOCDHOYYLD-UHFFFAOYSA-N CC1C(=O)C(C)C(c2ccccc2)N(C(=O)Cn2ccnc2)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PWTJJPSHOLKBPE-UHFFFAOYSA-N c1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UQYYXZNJDIWWEW-UHFFFAOYSA-N c1ccc2c(c1)nc(-c1c[nH]c3ccccc13)c1[nH]ccc12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +REMQQCMSLBRYBD-UHFFFAOYSA-M Fc1ccccc1Sc1cc2ccccc2[n+](CCCCCc2ccccc2)c1.[I-] chembl_34 5.0 fungi +FUKQTHAEKHWKDV-UHFFFAOYSA-M Fc1cccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)c1.[I-] chembl_34 5.0 fungi +LSJFCGWHPXVOAD-UHFFFAOYSA-M Fc1ccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)cc1.[I-] chembl_34 5.0 fungi +CSDADCFRJXIAFY-UHFFFAOYSA-M COc1cccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)c1.[I-] chembl_34 5.0 fungi +ADMHBJFONZIDLD-UHFFFAOYSA-M COc1ccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)cc1.[I-] chembl_34 5.0 fungi +QIKRDOQKNIDJGZ-UHFFFAOYSA-M Brc1ccccc1Sc1cc2ccccc2[n+](CCCCCc2ccccc2)c1.[I-] chembl_34 5.0 fungi +GLNSWUAVSKGMOT-UHFFFAOYSA-M Brc1cccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)c1.[I-] chembl_34 5.0 fungi +WEIQRRFTSFMJJH-UHFFFAOYSA-M Brc1ccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)cc1.[I-] chembl_34 5.0 fungi +VIGKJLIOJGOBMC-UHFFFAOYSA-M FC(F)(F)c1ccccc1Sc1cc2ccccc2[n+](CCCCCc2ccccc2)c1.[I-] chembl_34 5.0 fungi +SBXPJYKEZQJROP-UHFFFAOYSA-M FC(F)(F)c1cccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)c1.[I-] chembl_34 5.0 fungi +FSFSSNSMAYBFTM-UHFFFAOYSA-M FC(F)(F)c1ccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)cc1.[I-] chembl_34 5.0 fungi +IAQFHVQGKJYIAA-UHFFFAOYSA-M Cc1ccccc1Sc1cc2ccccc2[n+](CCCCCc2ccccc2)c1.[I-] chembl_34 5.0 fungi +NOIYHRQVXBUVAI-UHFFFAOYSA-M Cc1cccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)c1.[I-] chembl_34 6.0 fungi +RVMFEBPIIRXMRW-UHFFFAOYSA-M Cc1ccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)cc1.[I-] chembl_34 6.0 fungi +OVNDRHPDEOVCJM-UHFFFAOYSA-M Fc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 5.5 fungi +YRGGNZUOAFUPNW-UHFFFAOYSA-M COc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 5.5 fungi +MSSRJHAHZOTEEV-UHFFFAOYSA-M Brc1ccccc1Sc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 6.0 fungi +VEVGPHKZCQCHRN-UHFFFAOYSA-M Cc1ccccc1Sc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 5.5 fungi +ZYPMYLQCFTWFAW-UHFFFAOYSA-M Cc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 6.0 fungi +WDJJATFPSZXCMD-UHFFFAOYSA-M Cc1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 6.0 fungi +UHFORTQYKYASCV-UHFFFAOYSA-M N#Cc1ccccc1Sc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OSCYAHIDNQXDJU-UHFFFAOYSA-M N#Cc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XRXNWKCIUOUBAL-UHFFFAOYSA-M N#Cc1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PEGNVSREOAYASZ-UHFFFAOYSA-N Oc1ccccc1Sc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 5.0 fungi +OZBAIJOYXAFKDE-UHFFFAOYSA-N Oc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 5.0 fungi +UULMCYXUWZYZLI-UHFFFAOYSA-N Oc1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 5.0 fungi +QMYLCIHWBBMBMW-UHFFFAOYSA-M FC(F)(F)c1ccccc1Sc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 6.0 fungi +DXDZHPPYRXUKPS-UHFFFAOYSA-M FC(F)(F)c1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 6.0 fungi +KJMGKEUMTFXKCR-UHFFFAOYSA-M FC(F)(F)c1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 6.0 fungi +XELXAFZQJMQQLE-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3c[nH]c4ccc(Br)cc34)nc3ccc(-c4nc5ccc(F)cc5[nH]4)cn23)cc1 chembl_34 6.0 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +HJJLROJKRFTYHI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cnc(-c3ccc4nc(-c5c[nH]c6ccc(Br)cc56)c(Nc5ccc(F)cc5)n4c3)[nH]2)cc1 chembl_34 5.0 6.0 5.0 gram-negative +KKRPTECAKVQULR-UHFFFAOYSA-N Cc1ccc(-c2cnc(-c3ccc4nc(-c5c[nH]c6ccc(Br)cc56)c(Nc5ccc(F)cc5)n4c3)[nH]2)cc1 chembl_34 5.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RTLBINOQAMWQMJ-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3c[nH]c4ccc(Br)cc34)nc3ccc(-c4ncc(-c5ccc(F)cc5)[nH]4)cn23)cc1 chembl_34 6.0 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DBHJFKFJCDNEQZ-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3c[nH]c4ccc(Br)cc34)nc3ccc(-c4nnc(-c5ccc(F)cc5)o4)cn23)cc1 chembl_34 6.0 7.0 6.0 [] [] ['Alkaloids'] gram-negative +PFRDCSXDCPGWDF-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3ccc4nc(-c5c[nH]c6ccc(Br)cc56)c(Nc5ccc(F)cc5)n4c3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SUARBSCGZPUWOI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5c[nH]c6ccc(Br)cc56)c(Nc5ccc(F)cc5)n4c3)o2)cc1 chembl_34 6.0 6.0 5.0 gram-positive +XZZSNRPZNFQNIX-UHFFFAOYSA-N Cc1ccc2nc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)[nH]c2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HBHRRWOIDZQPBQ-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3cnc4ccc(Br)cc4c3)nc3ccc(-c4nc5ccc(F)cc5[nH]4)cn23)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +WYRZOPDYJSTXKI-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)[nH]c2c1 chembl_34 5.0 6.0 5.0 gram-negative +OLNKKDQYAIGXLG-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3cnc4ccc(Br)cc4c3)nc3ccc(-c4ncc(-c5ccc(F)cc5)[nH]4)cn23)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +WHHQMYRKBIGIAV-UHFFFAOYSA-N Cc1ccc(-c2cnc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)[nH]2)cc1 chembl_34 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PDYITHRQCTXSDK-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)o2)cc1 chembl_34 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FANGMBNRHHUJFX-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3cnc4ccc(Br)cc4c3)nc3ccc(-c4nnc(-c5ccc(F)cc5)o4)cn23)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +NKUCWQMSMZJIOW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)o2)cc1 chembl_34 6.0 6.0 5.0 gram-positive +QYPSZIMOFLBAJQ-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3cnc4ccc(Br)cc4c3)nc3sc4cc(F)ccc4n23)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +BNWPGSOLIPJTST-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3cnc4ccc(F)cc4c3)nc3sc4cc(F)ccc4n23)cc1 chembl_34 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NZMLLBWKWGIWDI-UHFFFAOYSA-N COc1ccc2ncc(-c3nc4sc5cc(F)ccc5n4c3Nc3ccc(F)cc3)cc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XABFUGZMANZXTI-UHFFFAOYSA-N Cc1ccc2ncc(-c3nc4sc5cc(F)ccc5n4c3Nc3ccc(F)cc3)cc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JCYBEEIKZGIGII-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3c[nH]c4ccc(Br)cc34)nc3sc4cc(F)ccc4n23)cc1 chembl_34 6.0 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VQLJGWHKLLGJOM-UHFFFAOYSA-N Fc1ccc(Nc2c(-c3c[nH]c4ccc(F)cc34)nc3sc4cc(F)ccc4n23)cc1 chembl_34 6.0 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CMQZLQGKDBVZCY-UHFFFAOYSA-N Cc1ccc2[nH]cc(-c3nc4sc5cc(F)ccc5n4c3Nc3ccc(F)cc3)c2c1 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NICHNGACMGLYCA-UHFFFAOYSA-N COc1ccc2c(c1)sc1nc(-c3c[nH]c4ccc(Br)cc34)c(Nc3ccc(F)cc3)n12 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HECQZBUCVRKRSD-UHFFFAOYSA-N COc1ccc2[nH]cc(-c3nc4sc5cc(F)ccc5n4c3Nc3ccc(F)cc3)c2c1 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XBXGLIAWVAWGPC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCNC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O chembl_34 5.0 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +SOULLJQNUPRHHJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O chembl_34 5.0 [] ['Fatty esters'] ['Fatty acids'] gram-positive +ZLYVMERGKYIUMB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCOC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O chembl_34 5.0 [] ['Fatty esters'] ['Fatty acids'] gram-positive +CYXXAPIMVSMANQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O chembl_34 5.0 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +IROFWIITUYIBFY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O chembl_34 4.5 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +LSCUJGKJAWXPAV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCOC(=O)NC(C)(CCC(=O)O)CCC(=O)O chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +LNEORXLRCVDVBZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCOC(=O)NC(C)(CCC(=O)O)CCC(=O)O chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +WHKZWJNADNPHSY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +PQRBSEFAZJVZOA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(=O)NC(C)(CCC(=O)O)CCC(=O)O chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +RKNOJKDFGFTVMQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCNC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O chembl_34 5.0 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(=O)O chembl_34 4.0 ['Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +TUNFSRHWOTWDNC-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)O chembl_34, spark 4.0 4.0 ['Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +APEGRHNMCHECCC-RRKGBCIJSA-N COc1c(N2CC[C@@H](C(C)NCC(F)(F)F)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XSUYKIBWCDGVCC-XFXZXTDPSA-N Cc1nn(C)c(C)c1/[N+]([O-])=N/C#N chembl_34 4.0 fungi +KWVFIZBIRNPPSF-VLLWFONFSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-n4cnc(C(=O)N5CCC[C@H]5C(=O)O)c4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PBGIEJLTYKAROP-RKTDFZNLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-n4cnc(C(=O)O)c4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XRHSSLBOLREPBW-VFXMEHMHSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-n4cnc(C(=O)NCC(=O)O)c4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NAMMJCHXKDZHIG-AOANWMQISA-N COC(=O)[C@@H]1C/C=C/Cc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCCNC(=N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CCC(C)(C)O3)C(=O)N1 chembl_34 5.0 [] [] [] gram-positive +IVMQAUBTIFTTFF-DCWFXKKVSA-N COC(=O)[C@@H]1CC=CCc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N1.Cl chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GGTAKIGQCYQTQY-RQZAMEHLSA-N COC(=O)[C@@H]1C/C=C/Cc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1.Cl chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WMVKATWDQQINEO-KQANOFOUSA-N C=CCc1cc2ccccc2c(-c2c(OC)c(CC(NC(C)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OC)cc3ccccc23)c1OC chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WMVKATWDQQINEO-FFXLMVMDSA-N C=CCc1cc2ccccc2c(-c2c(OC)c(CC(NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC=C)C(=O)OC)cc3ccccc23)c1OC chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RMOXGQYIJFXUBI-VKAVYKQESA-N Cc1c(/[N+]([O-])=N/C#N)c(-c2ccccn2)nn1C chembl_34 4.0 4.0 fungi +JXZQWFIRJZPYAK-AQTBWJFISA-N Cc1cc(-c2nn(C)c(C)c2/[N+]([O-])=N/C#N)nn1C chembl_34 4.0 5.0 fungi +OVNPHYXNWCPWGE-VBKFSLOCSA-N Cc1cc(-c2nn(C)c(C)c2/[N+]([O-])=N/C#N)on1 chembl_34 5.5 4.0 gram-positive +ZGSUTMNHKGAIAY-VBKFSLOCSA-N Cc1cc(-c2nn(C)c(C)c2/[N+]([O-])=N/C#N)no1 chembl_34 5.0 4.0 gram-positive +JIFGZZPNEPPZKG-VBKFSLOCSA-N Cc1cc(-c2c(/[N+]([O-])=N/C#N)c(C)nn2C)no1 chembl_34 4.0 fungi +QNUGLQZUHIQRNJ-QINSGFPZSA-N Cc1c(/[N+]([O-])=N/C#N)c(-c2cccs2)nn1C chembl_34 5.0 6.0 fungi +FSDFEIYUTNUOFD-QINSGFPZSA-N Cc1nn(C)c(-c2cccs2)c1/[N+]([O-])=N/C#N chembl_34 5.0 fungi +LWHNMIXRDRNSNI-QINSGFPZSA-N Cc1c(/[N+]([O-])=N/C#N)c(-c2ccco2)nn1C chembl_34 5.5 fungi +IOPDUMRQJDYZNU-SQFISAMPSA-N Cc1c(/[N+]([O-])=N/C(N)=O)c(-c2cccs2)nn1C chembl_34 4.0 fungi +JJBWEBWBMNYISO-VGCNZUSJSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JJBWEBWBMNYISO-NUKHGBOJSA-N CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MYHSYVAFXMZLIB-VZDSSKAWSA-N CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@@H](CCCCCCCc1ccc(-c2ccccc2)cc1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H]1CCNC(=N)N1)C(=O)O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MYHSYVAFXMZLIB-KSEYACKISA-N CC(C)[C@H](NC(=O)N[C@H](C(=O)N[C@H](CCCCCCCc1ccc(-c2ccccc2)cc1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@@H]1CCNC(=N)N1)C(=O)O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CZFWWXYKPNVBAZ-PQQSHJHSSA-N CCCCOc1ccc(-c2ccc(CC[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]3CCNC(=N)N3)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)cc2)cc1 chembl_34 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CZFWWXYKPNVBAZ-JGFVPGSZSA-N CCCCOc1ccc(-c2ccc(CC[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]3CCNC(=N)N3)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)cc2)cc1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MWRNPXUIIAOJFL-HPWHXCTRSA-N CCCCCCOc1ccc(-c2ccc([C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]3CCNC(=N)N3)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)cc2)cc1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MWRNPXUIIAOJFL-LUMQTCEWSA-N CCCCCCOc1ccc(-c2ccc([C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]3CCNC(=N)N3)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)cc2)cc1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GVTGDBTYJPVPID-AVJIWAAKSA-N CCCCCCCCCCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +VKWJDYXIDDVFQA-QVIWSPRASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YPNNHAAJVYNNJH-ZYSXJUQQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCO)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FQVHPYBTRDZBGK-AHJOAPQOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C[C@H](C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UQXKKEVJGSFAME-OWFFPJLUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)(C)O)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UGDHNAJFEFHFFX-LBHHGSBQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)NC)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RQZMBUFKWYDHSE-BPMAOTEMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](OCC(=O)N(C)C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LMNQYBAVLMXVDB-ZZEZOPTASA-N Cc1ccc(S(=O)(=O)/N=[N+](\[O-])c2c(-c3cccs3)nn(C)c2C)cc1 chembl_34 4.0 fungi +PZILNXCOIHJJCW-MMFXVHKESA-N C[C@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 4.0 4.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MCXZAOGZJAGLRX-BUVRLJJBSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1CN chembl_34, spark 5.0 5.75 [] [] ['Alkaloids'] gram-negative +VNTSZSSSIUXDDI-PCLIKHOPSA-N CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1CN chembl_34, spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +PTJATINVJSRUGA-CVKSISIWSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1CN chembl_34, spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +MBWCLGUKCLZFCF-JVWAILMASA-N CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1CN chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +LXHCMTGFJYXWJH-OEAKJJBVSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC/C(=N\OC)C(CN)C3)c(F)c21 chembl_34, spark 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZXUZWOJCOWNXNR-BUVRLJJBSA-N CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CC1CN chembl_34, spark 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WRQHTYMYHQFKAU-ZVHZXABRSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1CN chembl_34, spark 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CAXDAISHIIPGSN-MFKUBSTISA-N CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1CN chembl_34, spark 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GSJLAJCETKZERK-OGLMXYFKSA-N CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1CN chembl_34, spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +HAVJFJRLFKQCAO-RDRPBHBLSA-N CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1CN chembl_34, spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +HSXJSBYTWJPLSR-LFVJCYFKSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CN chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OGHROPGIJCCYIK-KOEQRZSOSA-N CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CN chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QQFCUNHKXDKERE-FRNPGQGTSA-N COC[C@H](C)c1c(N2CC/C(=N\OC)C(CN)C2)c(F)cc2c(=O)c(C(=O)O)c[nH]c12 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CASFMVKGKQFQKL-UHFFFAOYSA-N CC(NO)c1c[nH]c2ccc(Cl)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PAQQKGSBFKPSFD-UHFFFAOYSA-N CC(C)CC(c1c[nH]c2ccc(F)cc12)N(O)Cc1ccccc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTLAFLBRIHKQRV-UHFFFAOYSA-N CC(c1c[nH]c2ccccc12)N(O)Cc1ccccc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PSHHGWZJQKGRQH-UHFFFAOYSA-N CC(NO)c1c[nH]c2ccc(F)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UDVKQSGRNGQKJY-UHFFFAOYSA-N CC(NO)c1c[nH]c2ccccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LWTIOSFRNVNGCK-UHFFFAOYSA-N CC(C)CC(c1c[nH]c2ccccc12)N(O)Cc1ccccc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TZJNUIXNZSMRGE-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(c1c[nH]c2ccc(Cl)cc12)N(O)Cc1ccccc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VXBOSLIDDIWIHZ-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(c1c[nH]c2ccc(Br)cc12)N(O)Cc1ccccc1 chembl_34 5.0 [] [] [] gram-positive +JAMOLZGDUNZUBY-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(c1c[nH]c2ccc(I)cc12)N(O)Cc1ccccc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XYYMVTSULJEXOH-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(c1c[nH]c2cc(Cl)ccc12)N(O)Cc1ccccc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IWMKVBOILLDFPP-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(c1c[nH]c2cc(Br)ccc12)N(O)Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VXSIHLWGRQZBCP-UHFFFAOYSA-N CC(NO)c1c[nH]c2ccc(Br)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WWMOCUNNYBLVLW-UHFFFAOYSA-N CC(NO)c1c[nH]c2ccc(I)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SBWMOMWKLCJURO-UHFFFAOYSA-N CC(C)CC(NO)c1c[nH]c2ccccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NYKJQPDXIDKQJC-UHFFFAOYSA-N CC(C)CC(NO)c1c[nH]c2ccc(F)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YSDYKBZSTCYSIG-UHFFFAOYSA-N CC(C)CC(NO)c1c[nH]c2ccc(Cl)cc12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VLHROAGDCISGKI-UHFFFAOYSA-N CC(C)CC(NO)c1c[nH]c2ccc(Br)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QVMLBUPYXLUVCB-UHFFFAOYSA-N CC(C)CC(NO)c1c[nH]c2ccc(I)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BUMWBSLFTMMJBI-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccc(I)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NYXWAYFVWRGBAM-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccc(Cl)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JIJDQZCQZVESSF-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2cc(Br)ccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DUPLPTVSQPRSSI-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccc(Br)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NZOWXBHRFSDENJ-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2cc(Cl)ccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FBRMFEDCACINLR-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2cccc(Br)c12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WCJGBBPTXHMGKQ-UHFFFAOYSA-N Cl.Cl.NCC(NO)c1c[nH]c2ccc(F)cc12 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VDEPMHBXMGBAAO-UHFFFAOYSA-N Cl.Cl.Cl.NCC(NO)c1c[nH]c2ccc(Cl)cc12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CTUSTYRZIIPQNU-UHFFFAOYSA-N Cl.Cl.NCC(NO)c1c[nH]c2ccc(Br)cc12 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JWNCUBWGGUEXOB-UHFFFAOYSA-N Cl.Cl.NCC(NO)c1c[nH]c2cc(F)ccc12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XQIPRLGFAUUYGH-UHFFFAOYSA-N Cl.Cl.Cl.NCC(NO)c1c[nH]c2cc(Cl)ccc12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BXUUXZARCKWJNI-UHFFFAOYSA-N Cl.Cl.NCC(NO)c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DUDYTLPZAKVJFI-UHFFFAOYSA-N Cl.Cl.NCC(NO)c1c[nH]c2ccc(I)cc12 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VVXAGIUJYLKPGB-UHFFFAOYSA-N Cl.Cl.NCC(NO)c1c[nH]c2cccc(Br)c12 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LOJHKVAAYVKFEY-UHFFFAOYSA-N Cl.Cl.NCC(NO)c1c[nH]c2ccccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKBSITQNMUKEMZ-ALENHZETSA-N CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)[C@H](O2)[C@@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SFCSGOORFFORDY-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC(C)=O)nn3)c2c1 chembl_34, spark 6.5 7.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WWMHTTUGRFVYPY-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC(=O)C4CC4)nn3)c2c1 chembl_34, spark 6.0 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UKYXAJHHFKAIJP-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC(=O)C4CCC4)nn3)c2c1 chembl_34, spark 6.0 6.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NUPDDDXYJPEXSP-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(F)cc4)nn3)c2c1 chembl_34, spark 6.5 7.0 5.5 [] [] ['Alkaloids'] gram-negative +BQQDBAPTBRVMQB-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccccc4F)nn3)c2c1 chembl_34, spark 6.5 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PQLQNBUKRXQQIU-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccccc4Cl)nn3)c2c1 chembl_34, spark 6.0 6.0 4.5 [] [] ['Alkaloids'] gram-positive +XXYWIJVLUQUVNG-UHFFFAOYSA-N CCc1ccc(C(=O)NCc2cn(-c3cc(C)nc4ccc(OC)cc34)nn2)cc1 chembl_34, spark 6.0 6.0 4.0 [] [] ['Alkaloids'] gram-positive +UDWHXEMKWNFXQG-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(C)cc4)nn3)c2c1 chembl_34, spark 6.0 6.0 4.0 [] [] ['Alkaloids'] gram-positive +UJBBXJZFCDYIQF-UHFFFAOYSA-N COc1ccc(C(=O)NCc2cn(-c3cc(C)nc4ccc(OC)cc34)nn2)cc1 chembl_34, spark 6.0 7.0 5.5 [] [] ['Alkaloids'] gram-negative +LBDQEXQDXRMJOX-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(C(F)(F)F)cc4)nn3)c2c1 chembl_34, spark 6.5 6.0 5.5 [] [] ['Alkaloids'] gram-positive +UMJKRIJYMWFGBZ-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)c2c1 chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FLEMZWOUGKOUOP-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccccc4C(F)(F)F)nn3)c2c1 chembl_34, spark 6.0 6.5 5.0 [] [] ['Alkaloids'] gram-negative +QIJQKBPVOBADHP-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccc(Cl)c(Cl)c4)nn3)c2c1 chembl_34, spark 6.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JGKQYKKBGRIUPL-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccc(C)cc4)nn3)c2c1 chembl_34, spark 5.5 5.0 4.5 [] [] ['Alkaloids'] gram-positive +HCDUGMQVHFEUGS-UHFFFAOYSA-N COc1ccc(S(=O)(=O)NCc2cn(-c3cc(C)nc4ccc(OC)cc34)nn2)cc1 chembl_34, spark 5.5 6.0 5.5 [] [] ['Alkaloids'] gram-negative +LTAPMNBOCDFNKX-UHFFFAOYSA-N CCc1ccc(S(=O)(=O)NCc2cn(-c3cc(C)nc4ccc(OC)cc34)nn2)cc1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PRCGWDCGBGSHBQ-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccccc4)nn3)c2c1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FVMFOUNBVAYCAJ-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)C5CC5)CC4)nn3)c2c1 chembl_34, spark 6.0 6.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SAKRKEHQVMNNKA-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)C5CCC5)CC4)nn3)c2c1 chembl_34, spark 6.0 6.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MELYRBUGLGYAJS-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(F)cc5)CC4)nn3)c2c1 chembl_34, spark 6.0 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CQVXRORAQRUHBG-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccccc5F)CC4)nn3)c2c1 chembl_34, spark 6.0 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JXYMOXZFNDHAML-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccccc5Cl)CC4)nn3)c2c1 chembl_34, spark 6.0 5.5 4.5 [] [] ['Alkaloids'] gram-positive +HYUPDKUFQOTRII-UHFFFAOYSA-N CCc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1 chembl_34, spark 5.0 6.0 4.0 [] [] ['Alkaloids'] gram-negative +DLOPADPTYUGTJE-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(C)cc5)CC4)nn3)c2c1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +HVWLEZDQJJZMIT-UHFFFAOYSA-N COc1ccc(C(=O)N2CCN(Cc3cn(-c4cc(C)nc5ccc(OC)cc45)nn3)CC2)cc1 chembl_34, spark 6.0 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RAJXTYIHDFOWNE-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccccc5)CC4)nn3)c2c1 chembl_34, spark 6.0 6.0 4.5 [] [] ['Alkaloids'] gram-positive +POUONLLEXHGNBQ-UHFFFAOYSA-N COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)c5ccc(Cl)c(Cl)c5)CC4)nn3)c2c1 chembl_34, spark 5.5 6.0 4.5 [] [] ['Alkaloids'] gram-negative +KWCXNFJFYLPHEA-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1C1=Nc2ccccc2NC1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RMGDSWISVPGOAG-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1C1=Nc2ccccc2SC1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HMIDKKJOJJNVSM-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1C1=Nc2ccccc2OC1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZGUXIQORWCSMHT-XMHGGMMESA-N Cc1nn(-c2ccccc2)c2c1/C(=N/c1ccccn1)CO2 chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +OBDKZWLGGPNGPR-CPNJWEJPSA-N Cc1nn(-c2ccccc2)c2c1/C(=N/c1cnccn1)CO2 chembl_34 4.5 4.0 4.5 [] [] ['Alkaloids'] fungi +QBQNPHWHQDAUOY-GZTJUZNOSA-N Cc1nn(-c2ccccc2)c2c1/C(=N/c1nnc[nH]1)CO2 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SBWNOFUQHDHOFY-CJLVFECKSA-N Cc1nn(-c2ccccc2)c2c1/C(=N/c1nc3ccccc3[nH]1)CO2 chembl_34 5.5 4.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LDYFXEHSHCVZFN-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)CN1CCCCC1 chembl_34 5.5 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +INUUPOORTKCKBF-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)CN1CCOCC1 chembl_34 5.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VCZINQJGDDKGPC-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1cc2ccccc2o1 chembl_34 5.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +TWXVQJZZRYWJNC-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1oc2ccccc2c1C chembl_34 5.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OMGDRQBAGOKNOZ-UHFFFAOYSA-N CC(=O)c1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)oc1C chembl_34 5.5 4.0 4.5 [] [] ['Alkaloids'] gram-positive +PJAUHKBMHUGRFK-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1-c1cc2c(=O)oc3ccccc3c2o1 chembl_34 4.5 4.5 4.5 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WWMHSLBXALTJEY-YTASFOGUSA-N C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@@H](C(C)(C)O)[C@]2(C)CCC(=O)OC)[C@@]1(C)CCC(=O)O chembl_34, spark 5.5 4.0 ['Onocerane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +JYNTZOBOTQIVKY-GIRUYCOHSA-N C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@@H](C(C)(C)O)[C@]2(C)CCC(=O)OCC)[C@@]1(C)CCC(=O)O chembl_34, spark 5.0 4.0 ['Onocerane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KYHATJJXUGJUJJ-LUFVGXTESA-N C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@@H](C(C)(C)O)[C@]1(C)CCC(=O)OC chembl_34, spark 6.0 4.0 ['Onocerane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +DJHULNDUQFBXME-DVMOUVJLSA-N C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)C(=O)C[C@H]2C(C)(C)C(=O)CC[C@]12C chembl_34, spark 5.5 4.0 ['Onocerane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MGVFDWIGIYHFIO-CKQYGLACSA-N C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CCC1=C(C)[C@H](O)C[C@H]2C(C)(C)C(=O)CC[C@]12C chembl_34, spark 5.5 4.0 ['Onocerane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +JDTRJLXTQXQSSV-FJWCHDPXSA-N C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CCC1=C(C)[C@H](O)C[C@@H](C(=C)C)[C@]1(C)CCC(=O)OC chembl_34, spark 5.0 4.0 ['Onocerane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +RYDUWPYFQUMUJP-JAKYJIPASA-N CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O chembl_34, spark 5.5 4.0 ['Polypodane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ZLSDLEGKMGQSFU-BFIHGEENSA-N C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O)[C@@]1(C)CCC(=O)OCC chembl_34, spark 5.0 4.0 ['Onocerane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MBFTWDFKACXAAV-XXYMEPQGSA-N C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(=O)OCC chembl_34, spark 5.5 4.0 ['Onocerane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +RBAGHSTXZBGDFN-JLHYYAGUSA-N CCCCCCC/C=C/c1cc(=O)c2ccccc2n1CC chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FBTRGAKRGIVOAD-JLHYYAGUSA-N CCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCC chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +IJJPCJVANRIFNG-JLHYYAGUSA-N C=CCn1c(/C=C/CCCCCCC)cc(=O)c2ccccc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WIKWAFGGRFKIMP-JLHYYAGUSA-N C#CCn1c(/C=C/CCCCCCC)cc(=O)c2ccccc21 chembl_34 6.0 [] [] [] acid-fast +BDLWIBZAUYDAKP-SDNWHVSQSA-N CCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QEGJDLAXUJMYOV-SDNWHVSQSA-N CCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CC chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UTPYVFMRQRZNOH-SDNWHVSQSA-N CCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DFOJVNVFWMXPGS-SDNWHVSQSA-N C=CCn1c(/C=C/CCCCCCCC)cc(=O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YJPSFBZFMIFBNB-SDNWHVSQSA-N C#CCn1c(/C=C/CCCCCCCC)cc(=O)c2ccccc21 chembl_34 5.0 [] [] [] acid-fast +FNFQKXIFDWKQHZ-NTCAYCPXSA-N CCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LFHQLKBGBIENHI-FOWTUZBSSA-N CCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCCC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +AISUUNHYHMTQRR-NTCAYCPXSA-N CCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WZCQGKUOIVZFDB-NTCAYCPXSA-N CCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RIDXYRLTEQNOEC-NTCAYCPXSA-N C=CCn1c(/C=C/CCCCCCCCC)cc(=O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HFBAANHVDIRTOU-NTCAYCPXSA-N C#CCn1c(/C=C/CCCCCCCCC)cc(=O)c2ccccc21 chembl_34 5.0 [] [] [] acid-fast +WTRMLYQAWRJTOI-DTQAZKPQSA-N CCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HNJYKTWZIACQRV-GHRIWEEISA-N CCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCCC chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VMSDFGXYERQIKW-DTQAZKPQSA-N CCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YIWGQTXUPFBPND-DTQAZKPQSA-N CCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NJAGTKIRRXAFRZ-DTQAZKPQSA-N C=CCn1c(/C=C/CCCCCCCCCC)cc(=O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JHERVAJNLVFGIP-DTQAZKPQSA-N C#CCn1c(/C=C/CCCCCCCCCC)cc(=O)c2ccccc21 chembl_34 4.0 [] [] [] acid-fast +NMPKTWPNDUTKNT-SAPNQHFASA-N CCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCC chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GJCVIJHYDLNVNS-NBVRZTHBSA-N CCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCCC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BUPUBRBSFXCQCS-CYFKCFARSA-N CC[C@@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@H](CO)N(C)C1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JZQBDJISEJPACT-VDPGQFGOSA-N CC[C@@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ICVVLVATMXICEO-VDPGQFGOSA-N CC[C@@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HRWLTBUENCFLGG-RBQVGXDUSA-N CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](C)N(C)C1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XYMPPRJBUSAOQA-UHFFFAOYSA-N O=C(Cc1ccc(O)cc1)c1c(O)cc(O)cc1O chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XCSZCDQKLKAKSM-UHFFFAOYSA-N O=C(O)COc1ccc(CC(=O)c2c(O)cc(OCC(=O)O)cc2OCC(=O)O)cc1 chembl_34 4.0 4.0 [] [] ['Polyketides'] gram-positive +XDIVWYIFFBROTA-UHFFFAOYSA-N O=C(Cc1ccc(OCCBr)cc1)c1c(O)cc(OCCBr)cc1OCCBr chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OXXNKZOWRVTICZ-UHFFFAOYSA-N O=C(Cc1ccc(OCCCBr)cc1)c1c(O)cc(OCCCBr)cc1OCCCBr chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KALOGVDHEQOBMU-UHFFFAOYSA-N COc1ccc(CC(=O)c2c(OC)cc(OC)c(Cc3c(OC)cc(OC)c(C(=O)Cc4ccc(OC)cc4)c3O)c2O)cc1 chembl_34 5.0 4.0 [] [] ['Polyketides'] gram-positive +UGZQNZYSYVUAIA-UHFFFAOYSA-N O=C(O)COc1ccc(CC(=O)c2c(OCC(=O)O)cc(OCC(=O)O)c(Cc3c(OCC(=O)O)cc(OCC(=O)O)c(C(=O)Cc4ccc(OCC(=O)O)cc4)c3O)c2O)cc1 chembl_34 5.0 5.0 [] [] ['Polyketides'] gram-positive +WLJWJFLSKGKENQ-UHFFFAOYSA-N O=C(Cc1ccc(OCCCBr)cc1)c1c(OCCCBr)cc(OCCCBr)c(Cc2c(OCCCBr)cc(OCCCBr)c(C(=O)Cc3ccc(OCCCBr)cc3)c2O)c1O chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JYXWRMZBKDQIIG-SAPNQHFASA-N CCCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CC chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BOMFDIYDXZRZKJ-SAPNQHFASA-N C=CCn1c(/C=C/CCCCCCCCCCC)cc(=O)c2ccccc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MCWMZPJLVASTCG-XDJHFCHBSA-N CCCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCCC chembl_34 4.0 [] [] [] acid-fast +PLYVPMSKMBTLAM-OBGWFSINSA-N CCCCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCC chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZAUIVHDQYIOTAG-OBGWFSINSA-N C=CCn1c(/C=C/CCCCCCCCCCCC)cc(=O)c2ccccc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ISWUTHPTGRFDIC-OBGWFSINSA-N C#CCn1c(/C=C/CCCCCCCCCCCC)cc(=O)c2ccccc21 chembl_34 4.0 [] [] [] acid-fast +DINADOALSXFZNU-KNTRCKAVSA-N CCCCCCCCCCCC/C=C/c1cc(=O)c2ccccc2n1CCCC chembl_34 4.0 [] [] [] acid-fast +BKPBVSGPCZGJRY-OBNNQUODSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2cc(N)c(O)c(c2)-c2cc1ccc2O chembl_34 4.5 4.5 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HHIDVQDFBNNEET-WCWBUJDUSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2cc(c(O)c([N+](=O)[O-])c2)-c2cc1ccc2O chembl_34 5.0 5.5 gram-negative +HGWCKYGOWQEYSJ-JBWZRHCTSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 6.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MMYOFIVZZKIOJD-UHFFFAOYSA-M C[n+]1cccc2c1c1ccccc1n2CCCCCC1CCCCC1.[I-] chembl_34 6.0 6.0 6.0 fungi +MUUFTJYETBAXCG-UHFFFAOYSA-M C[n+]1cccc2c1c1cccc(Cl)c1n2CCCCCC1CCCCC1.[I-] chembl_34 6.5 5.0 6.0 gram-positive +JFWWUKJHRBJCJO-UHFFFAOYSA-M C[n+]1cccc2c1c1ccc(Cl)cc1n2CCCCCC1CCCCC1.[I-] chembl_34 6.0 5.0 6.0 gram-positive +GRXCYGAEEDNYJN-UHFFFAOYSA-M C[n+]1cccc2c1c1cc(Cl)ccc1n2CCCCCC1CCCCC1.[I-] chembl_34 6.0 5.0 6.0 gram-positive +FNUSTPNKISQUAE-UHFFFAOYSA-M C[n+]1cccc2c1c1cc(C(F)(F)F)ccc1n2CCCCCC1CCCCC1.[I-] chembl_34 6.0 5.5 6.0 gram-positive +FODDQKOVUBUZBE-UHFFFAOYSA-M C[n+]1cccc2c1c1cc(F)ccc1n2CCCCCC1CCCCC1.[I-] chembl_34 5.5 5.0 6.0 acid-fast +XBTMZTVRQYFDCQ-UHFFFAOYSA-M Cc1ccc2c(c1)c1c(ccc[n+]1C)n2CCCCCC1CCCCC1.[I-] chembl_34 5.5 5.0 6.0 acid-fast +DDOHSNDJMBSSDL-UHFFFAOYSA-M CSc1ccc2c(c1)c1c(ccc[n+]1C)n2CCCCCC1CCCCC1.[I-] chembl_34 6.0 5.0 6.0 gram-positive +QDCRARPNZPKIGK-UHFFFAOYSA-M COc1ccc2c(c1)c1c(ccc[n+]1C)n2CCCCCC1CCCCC1.[I-] chembl_34 5.5 5.5 6.0 acid-fast +XSKBYXYIFGAOQQ-UHFFFAOYSA-M C[n+]1cccc2c1c1cc(C#N)ccc1n2CCCCCC1CCCCC1.[I-] chembl_34 5.0 5.0 6.0 acid-fast +DLVAUXXQVDKGDT-OBNYTXPLSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(F)c5ccc(CNC(C)(C)C)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CJEWHACUASXMGQ-YGXFHNANSA-N COc1c2c(c(O)c3cc(CN4CCCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LGHQRHCEUPYFHB-FDAYBBSXSA-N COc1c2c(c(O)c3cc(CN4CC(F)C4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KOTNPXFQPWXQAY-XJOWFTPBSA-N COc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YSGYGIGUADTHCG-ZIOGHJSOSA-N COc1c2c(c(O)c3cc(CN(C)C)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MAKZETRQDADTPR-VAVHTVFJSA-N COc1c2c(c(O)c3cc(CNC(C)(C)C)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IBQDWMMFUHBACY-YGXFHNANSA-N COc1c2c(c(O)c3cc(CNCC(C)C)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NFTUYOAGGFZQBB-FDAYBBSXSA-N COc1c2c(c(O)c3cc(CNC4CC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UEUUIMMWPIDHJB-XJOWFTPBSA-N CCCNCc1ccc2c(OC)c3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LMHKQNBDEVIKKK-QZDXGZOUSA-N CCCOc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HOHHKMILBWQGBE-VNZKZBMGSA-N CCCNCc1ccc2cc3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NIDCRIVLDIMRIJ-FVJNVVATSA-N CC(C)CNCc1ccc2cc3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 6.5 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +INKHVDWROJHVJI-VNZKZBMGSA-N COCCNCc1ccc2cc3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GAUAMQSHBARGFU-IVQLTOCRSA-N CN(C)Cc1ccc2c(F)c3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QJFCFDAKSXPGJP-JXDSQHKYSA-N CN(C)Cc1ccc2cc3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MSBIZWQTNWGGOO-IVQLTOCRSA-N CCNCc1ccc2c(F)c3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IVYGIRZTAGCPOZ-KKMVRJONSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(F)c5ccc(CN6CCCC6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JHZMDVOBBGFLGF-QZDXGZOUSA-N CC(C)Oc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UGIMSPURYCZLEE-QZDXGZOUSA-N COCCOc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CKMOYCAEHZZUSO-FRCVOEKVSA-N CN(C)c1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 6.5 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YEHVXYRAMDSWFN-FVJNVVATSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(CN6CCCC6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +COCYEBZFDUVJFY-MGVDVOGZSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(CN6CC(O)C6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PXIWHRYAMJCHAZ-RYUMRRJASA-N COC1CN(Cc2ccc3cc4c(c(O)c3c2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VHORYZAJYIFMQW-XDZIFMCMSA-N CN(C)C1CN(Cc2ccc3cc4c(c(O)c3c2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SMDMPFOHDHXIGJ-VJVKVBQESA-N CNCc1ccc2cc3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PWHUHEGXRRPUCX-AOAQOCSCSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(F)c5ccc(CNC6CC6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YNQRRDGLILQYAS-PYDSOPTGSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(F)c5ccc(CN6CCC6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SEVUAFSOVVWWHL-FRCVOEKVSA-N COCCNCc1ccc2c(N(C)C)c3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QGVLZGFFZGVQCZ-GWNAMYNBSA-N COc1c2c(c(O)c3cc(F)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GITWNNODHKETMI-CMPVHZPISA-N CN(C)c1c2c(c(O)c3cc(F)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UGEBWYFHENYLOB-YSZMQTSISA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(CN6CCCCC6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DAUIQSOIFWOKJQ-MGVDVOGZSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(CN6CC(F)C6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DYPFLOUJQLXDTB-VNZKZBMGSA-N CCN(C)Cc1ccc2cc3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QYWMXOLPIFSHRV-VNZKZBMGSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(CN6CCC6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AWNWFKXLWDJRDJ-PYDSOPTGSA-N CNCc1ccc2c(N(C)C)c3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RSUBXMQHDHEEPQ-UIITXCOLSA-N CCCN(CCC)c1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 6.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GLNIHCQSKUOZFY-KKMVRJONSA-N CN(C)Cc1ccc2c(N(C)C)c3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3 chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XBGBPSLGGQWLTJ-AOAQOCSCSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(F)c5ccc(CN6CC(F)C6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KNEILERZRXIESY-NTFWCOLUSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(F)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YZSYQRJRZOVMOQ-PYDSOPTGSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(Cl)c5ccc(CN6CCC6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JFHONRXULKPENT-XCZMHNGLSA-N CN(C)c1c2c(c(O)c3cc(CN4CCCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SJSUYBDVWSSIJX-FVJNVVATSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(-c6cccnc6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WAQIKLICPUMWBR-OEAMDNQRSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccccc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QOQPRWJXOXOUAO-XDZIFMCMSA-N CC(=O)NC1CN(Cc2ccc3cc4c(c(O)c3c2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OIIFPCUUQSTMCB-FVJNVVATSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(CN6CC(C#N)C6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 gram-positive +KOIIBPPDLDDIEQ-KKMVRJONSA-N CNc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BERCHYYAZRCHFY-DHZJSNGESA-N CN(C)Cc1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C3=O chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DVFDVUWQNQOVCL-MGVDVOGZSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5c(CN6CCC6)cccc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UMGSWTGEDZGHQU-SGSCHQQJSA-N COc1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C3=O chembl_34 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MEBMFMUEINTSNB-YSZMQTSISA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(-c6ccccc6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PFIMNPKYEFRSEK-XCZMHNGLSA-N CCCNc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BHRFRUWWMOYATG-LHDKEYSKSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5c(CNC6CC6)cccc5c4O)C[C@H]3C[C@@H]12 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WQRMSNIEPAMDRI-NHXJUHAPSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(CN6CC(F)(F)C6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YZAIKAKHRAENEV-UOSGFGQCSA-N CN(Cc1ccc2cc3c(c(O)c2c1)C(=O)C1=C(O)[C@]2(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3)c1ccccc1 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MDTRAQXWYUHPJP-SFFUMHGDSA-N CN(C)c1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C3=O chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PUJJRCOCNSGQNP-JXDSQHKYSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5ccc(CN(C)S(C)(=O)=O)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GCDLIMRCFYQTHK-VAVHTVFJSA-N CNC(=O)Oc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WRVIBJAPISLVBS-CNZXIGLQSA-N CN(C)CCOc1c2c(c(O)c3cc(CN4CCC4)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +APCHMWOUGUMOGY-FLLYEPSDSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5c(N)cccc5c4O)C[C@H]3C[C@@H]12 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SXQGNWZSCXSYQT-SGSCHQQJSA-N CNc1cccc2c(O)c3c(cc12)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C3=O chembl_34 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VSQGDWRTTXPZRC-NTFWCOLUSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(cc5cc(N)ccc5c4O)C[C@H]3C[C@@H]12 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BWTODJXKXLFTGF-WIQYYIPRSA-N CN(C)c1ccc2c(O)c3c(cc2c1)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C3=O chembl_34 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NPNXKOUKHVFVLG-SJOVEKLFSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(Cl)c5ccc(F)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YTWAQHCXMCQRCC-YLKVFDJMSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(c(OCC(O)CO)c5ccc(CN6CCC6)cc5c4O)C[C@H]3C[C@@H]12 chembl_34 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OQDOGSLBKLDWIM-UOSGFGQCSA-N CN(C)c1ccc(-c2ccc3cc4c(c(O)c3c2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)cc1 chembl_34 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CYLQSHHTLUSPSS-KGLIPLIRSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 6.0 [] [] [] acid-fast +GPOYEWFSYVGECW-SAXRGWBVSA-N CC(C)CCO[C@H]1O[C@H](COC(=O)C(C)(C)C)C(=O)[C@@H]2O[C@H]12 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +YOHOLEQCEKWVSQ-CVEARBPZSA-N Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](OC(C)C)C=CC2=O)cc1 chembl_34 6.0 [] [] [] acid-fast +FITATONQKSDMHT-CEXWTWQISA-N CC(=O)OC[C@H]1O[C@H](OCCC(C)C)C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)C1=O chembl_34 6.0 acid-fast +ACQFQASYGXACRN-NEPJUHHUSA-N CC(C)O[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 6.0 [] [] [] acid-fast +PPFPEVPUWVHUGF-MNOVXSKESA-N CC(=O)OC[C@H]1O[C@H](OC(C)C)C=CC1=O chembl_34 6.0 [] [] [] acid-fast +ZKSSIBUQTVPNBI-OLZOCXBDSA-N CC(C)CO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 6.0 [] [] [] acid-fast +VDARDMILWJACHZ-OLZOCXBDSA-N CC(C)(C)C(=O)OC[C@H]1O[C@H](OCC2CC2)C=CC1=O chembl_34 6.0 [] ['Monoterpenoids'] ['Terpenoids'] acid-fast +ARRYAXYUUKKHGD-CABCVRRESA-N CCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 6.0 [] [] [] acid-fast +FOYUUWSZYMPBBK-OLZOCXBDSA-N CCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 6.0 [] [] [] acid-fast +UUSLGPUABUOTCR-KGLIPLIRSA-N CCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 6.0 [] [] [] acid-fast +IRSBJHKEWHQTNC-OLZOCXBDSA-N CC(=O)OC[C@H]1O[C@H](OCCC(C)C)C=CC1=O chembl_34 6.0 [] [] [] acid-fast +UEFKJSLDEOVFNL-MNOVXSKESA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](CO)O1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] acid-fast +BLVIDGKKRMZUOE-HSALFYBXSA-N CC(C)CO[C@@H]1C=C([C@H](O)c2ccc(C#N)cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 acid-fast +OAMYDNUTDNEHRO-ZJUUUORDSA-N CO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 [] [] [] acid-fast +UPRLUYVXYQKYJZ-VXGBXAGGSA-N CC(C)(C)O[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 [] [] [] acid-fast +DLQTXAQWRMCGNK-QHAWAJNXSA-N CC(C)CCO[C@@H]1C=C([C@H](O)c2ccc(C#N)cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 acid-fast +BHZOLRNLLDPEMB-CVEARBPZSA-N COc1ccc(O[C@@H]2C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O2)cc1 chembl_34 5.0 [] [] [] acid-fast +HBQZHLWNWNPBQD-HSALFYBXSA-N CC(C)CCO[C@@H]1C=C([C@H](O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 acid-fast +AFPBYROCBIPXBD-BDAKNGLRSA-N CO[C@@H]1C=CC(=O)[C@@H](COC(C)=O)O1 chembl_34 5.0 [] [] [] acid-fast +OZFKQDVJUGFFCB-CEXWTWQISA-N CC(=O)OC[C@H]1O[C@H](OCCC(C)C)C=C([C@H](O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O chembl_34 5.0 acid-fast +RQWKVPADTWOEFO-GHMZBOCLSA-N CC(=O)OC[C@H]1O[C@H](OC(C)(C)C)C=CC1=O chembl_34 5.0 [] [] [] acid-fast +KAOPDOKDRXTOFV-MSOLQXFVSA-N CCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(C)=O)O1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +RWISEENXMHJUBY-BHIFYINESA-N Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](OC(C)C)C=C([C@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 chembl_34 5.0 acid-fast +IXVUXLQMHZTETL-CVEARBPZSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1 chembl_34 5.0 [] [] [] acid-fast +VRUBKJRZCXJANW-NEPJUHHUSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](CC#N)O1 chembl_34 5.0 acid-fast +DYJSTTHDIBMZOQ-ZJUUUORDSA-N CC(C)CO[C@@H]1C=CC(=O)[C@@H](CO)O1 chembl_34 5.0 [] [] [] acid-fast +OTISIXBNKXBGRI-CVEARBPZSA-N CCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](CO)O1 chembl_34 5.0 ['Miscellaneous polyketides'] ['Miscellaneous polyketides'] ['Polyketides'] acid-fast +ZBJWOEMOJYLMTN-IXDOHACOSA-N CO[C@@H]1C=C([C@H](O)c2ccc(C#N)cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 acid-fast +ZLSOGLALNJDSBZ-MOPGFXCFSA-N CCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 [] [] [] acid-fast +PRYMMQYUNBQTED-UODIDJSMSA-N CCCCCCCCCCO[C@@H]1C=C([C@H](O)c2ccc(C#N)cc2)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 acid-fast +WTYOJIUFBSHGGK-NEPJUHHUSA-N CC(C)O[C@@H]1C=C(CO)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 [] [] [] acid-fast +DKURSMRXQQCPDQ-KGLIPLIRSA-N CC(C)CCO[C@@H]1C=C(CO)C(=O)[C@@H](COC(=O)C(C)(C)C)O1 chembl_34 5.0 [] [] [] acid-fast +NHEULIXZTZKRIB-RQJHMYQMSA-N CO[C@@H]1C=CC(=O)[C@@H](CO)O1 chembl_34 5.0 [] [] [] acid-fast +NSPVEVLYMPFCCF-BDAKNGLRSA-N CC(C)O[C@@H]1C=CC(=O)[C@@H](CO)O1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +TXYZUFBWOJTYLJ-RKDXNWHRSA-N CC(C)(C)O[C@@H]1C=CC(=O)[C@@H](CO)O1 chembl_34 5.0 [] [] [] acid-fast +MDWCPXXMHCFQLV-ZJUUUORDSA-N O=C1C=C[C@@H](OCC2CC2)O[C@@H]1CO chembl_34 5.0 [] [] [] acid-fast +BFWYHBMGQDMWGE-TZRRMPRUSA-N CCCCCCCCCCO[C@@H]1C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H](COC(C)=O)O1 chembl_34 5.0 acid-fast +CLGDYAWRUFOLPO-UHFFFAOYSA-N COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1ccccc1 chembl_34 4.0 3.5 [] [] ['Alkaloids'] gram-positive +FNCAOKYHFMEZPI-UHFFFAOYSA-N CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3ccn2c1C(=O)c1ccccc1 chembl_34 3.5 4.0 [] [] [] gram-negative +GFIVCLWPBANGQF-UHFFFAOYSA-N N#Cc1cc(C(=O)c2ccccc2)n2ccc3ccccc3c12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OVNCNCYBMAVMOT-UHFFFAOYSA-N COC(=O)c1cc(C(=O)c2ccccc2)n2ccc3ccccc3c12 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IJGUHKAUDXFEDT-UHFFFAOYSA-N CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccc3ccccc3c12 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SEIMXQLRGPOQNZ-UHFFFAOYSA-N O=C(c1ccccc1)c1c(-c2ccccc2)cc2c3ccccc3ccn12 chembl_34 3.5 4.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SIQFOGGKZOKJBP-UHFFFAOYSA-N COC(=O)c1c(C(=O)OC)c2ccc3ccccc3n2c1C(=O)c1ccccc1 chembl_34 4.0 3.5 [] [] ['Alkaloids'] gram-positive +QJGVLDTXWRETEU-UHFFFAOYSA-N CCOC(=O)c1c(C(=O)OCC)c2ccc3ccccc3n2c1C(=O)c1ccccc1 chembl_34 3.5 4.0 [] [] ['Alkaloids'] gram-negative +GWICKNZBNAELLQ-UHFFFAOYSA-N N#Cc1cc2ccccn2c1C(=O)c1ccccc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NYCCPNYGJLLDBX-UHFFFAOYSA-N COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +IABAKLGHNLKEGM-OEAKJJBVSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCC1(C)N chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SRKIZMCKESKMID-BUVRLJJBSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCC1(C)N chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +CHFRPNPOLUGWBV-OGLMXYFKSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCC1(C)N chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +UIVAXZBTHUGNRY-RDRPBHBLSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCC1(C)N chembl_34 7.0 4.5 [] [] ['Alkaloids'] gram-positive +LAANBIXMJYMBTK-UHFFFAOYSA-N N=C1C(=S)N(c2ccccc2)C(=O)N1Cc1ccccc1 chembl_34 4.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UUGMSCZUHLQCCP-UHFFFAOYSA-N N=C1C(=S)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PPXSEFFBUIQDKM-UHFFFAOYSA-N COc1ccc(N2C(=O)N(Cc3ccccc3)C(=N)C2=S)c(OC)c1 chembl_34 4.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YODODDMVWVXICA-YDZHTSKRSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)(N)/C(=N/OC)C3)c(F)c21 chembl_34 7.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BHRLYFPPODEBMT-ZVHZXABRSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)CCC1(C)N chembl_34 7.0 4.5 [] [] ['Alkaloids'] gram-positive +JOPYFMZOZZUMHZ-ZMOGYAJESA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CCC1(C)N chembl_34 6.5 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JTESHERAFWBVPK-MFKUBSTISA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCC1(C)N chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +QCFIOFVFUHYUME-VULFUBBASA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CCC1(C)N chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +CRKOAVFKTOVPHV-JFLMPSFJSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CCC1(C)N chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +AVBABTJLTXDDSB-BUVRLJJBSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1(C)N chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +XWLWMKMJISLPBG-PCLIKHOPSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1(C)N chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +QBCLZHISUVOJNM-STSATGCGSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CCC1(C)N chembl_34 7.0 4.5 [] [] ['Alkaloids'] gram-positive +MTNRFPRGZSJOKQ-JWHDLFAUSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CCC1(C)N chembl_34 7.0 4.0 [] [] ['Alkaloids'] gram-positive +YYRFSVLPVFHWOJ-UHFFFAOYSA-N CC(C)=CCOc1cc(C)c2c(OCC=C(C)C)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XYMSBGDYSHOQMQ-UHFFFAOYSA-N C=CC(C)(C)CC(=O)c1c(C)cc(OCC=C(C)C)cc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GBRFPPIJEHQBGK-UHFFFAOYSA-N O=CC1=C(Cl)c2ccccc2CC1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BDKNTMQPRHCITN-UHFFFAOYSA-N COc1ccc2c(c1)CCC(C=O)=C2Cl chembl_34 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HBFVFSFTZYQTHZ-UHFFFAOYSA-N CC1CC(C=O)=C(Cl)c2ccccc21 chembl_34 4.0 [] [] ['Terpenoids'] acid-fast +YDTXUJPAYVHHJO-UHFFFAOYSA-N Cc1ccc2c(c1)CC(C=O)=C2Cl chembl_34 4.0 [] [] [] acid-fast +KPMHPYIHQXSLLB-UHFFFAOYSA-N COc1ccc2c(c1)CC(C=O)=C2Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BOYAQSAORXTVND-UHFFFAOYSA-N O=CC1=C(Cl)c2cc3c(cc2C1)OCO3 chembl_34 4.0 [] [] [] acid-fast +FLSFVFAHMOCSSL-UHFFFAOYSA-N O=CC1=C(Cl)c2ccc(Cl)cc2C1 chembl_34 4.0 [] [] [] acid-fast +BMSZJUIGAHSSDO-UHFFFAOYSA-N Cc1cccc2c1C(Cl)=C(C=O)C2 chembl_34 4.0 [] [] [] acid-fast +HINUPXXCUUFWNC-UHFFFAOYSA-N O=CC1=C(Cl)c2ccccc2C1c1ccccc1 chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +DPEIAHVTQZIGMN-UHFFFAOYSA-N COc1ccc2c(c1)CCC(OC=O)=C2Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UHLMEGJUVRKXSS-UHFFFAOYSA-N COc1ccc2c(c1)CCC(CO)=C2Cl chembl_34 3.0 [] [] [] acid-fast +RRRLBOAFPIYXRF-UHFFFAOYSA-N COc1ccc2c(c1)CCCC2OC(C)=O chembl_34 5.0 [] [] [] acid-fast +QEPLWBMPKVIAOH-VAWYXSNFSA-N COc1ccc2c(c1)CCC/C2=N\O chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SUFDFKRJYKNTFH-UHFFFAOYSA-N COc1ccc2c(c1)CCCC2 chembl_34 4.0 [] [] [] acid-fast +SZMJBTXXODAKHB-UHFFFAOYSA-N COc1cc2c(cc1C=O)C=CCC2 chembl_34 3.0 [] [] [] acid-fast +ZVMCNDSTHUGMLF-UHFFFAOYSA-N O=Cc1cc2ccccc2c(Cl)c1C=O chembl_34 3.0 [] [] [] acid-fast +JOCZVRFSKAUXRP-MRVPVSSYSA-N Cc1cc(O)c2c(c1)[C@H](O)CCC2=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +DLAOANUIPRSQCX-JTQLQIEISA-N CO[C@H]1CCC(=O)c2cccc(O)c21 chembl_34 5.0 ['Naphthalenones'] ['Naphthalenes'] ['Polyketides'] acid-fast +ATRFWQUYEHZPFP-CBDXUWAUSA-N O=C(/C=C/c1ccc(CO)o1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] acid-fast +WTCXHASVGVRMPM-YVTRSUHDSA-N COc1ccc(-c2ccc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)o2)cc1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JVMUYXVPHLEDCN-MMNIWZKQSA-N O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HZMUVBYDRHAQHX-KEQRMZAYSA-N COc1c(O)cc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-] chembl_34 6.0 acid-fast +NDHRABWBLXURQY-PJZUCDOTSA-N COc1cc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IMBJTFINWHTJGT-UZUIMBMUSA-N COc1cc(OC)c(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(OC)c1 chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] acid-fast +QOSDXTKUBVZBLF-JYLBPROKSA-N O=C(/C=C/c1ccc(C(=O)O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +USQVUYWRCGFXLA-ZWEKBKNVSA-N CN(C)c1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GCLMPCFTCVCHBE-ANCAXEOWSA-N O=C(/C=C/c1ccc(N(CCO)CCO)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.0 [] [] [] acid-fast +HVINTTSCGIIPCV-JINMAPIGSA-N O=C(/C=C/c1ccc2ccccc2n1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GUHDLJQPEBMAOO-FEJVKXSFSA-N O=C(/C=C/c1cnc2ccccc2c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LGDAYNKUTUZAOD-LVQIYFPLSA-N O=C(/C=C/c1ccc2cccc(O)c2n1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DTHITTMIPIHNJA-VWFWNXCTSA-N C=Cc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1 chembl_34 6.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +NLUDVTGMDCTOFB-IBAXPZIWSA-N O=C(/C=C/c1ccc(-c2ccccc2)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QZDFXKVMVQUQTR-HVGDMUFGSA-N O=C(/C=C/c1cc(C(F)(F)F)ccc1C(F)(F)F)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MWAMMJPQBCGSBX-QTDWVERESA-N O=C(Cc1ccc(F)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)Cc2ccc(F)cc2)[C@@H](O)[C@H]1O chembl_34, spark 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VWKGFUYUMWHOES-JOZFMUHTSA-N O=C(CCc1ccc(F)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)CCc2ccc(F)cc2)[C@@H](O)[C@H]1O chembl_34, spark 7.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SAGSBTSKBFNLEG-MRYXKFBGSA-N Cc1ccc(CCC(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)CCc3ccc(C)cc3)[C@@H](O)[C@H]2O)cc1 chembl_34, spark 6.5 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SOBUPDJFMNHVQS-CJWFZBBISA-N O=C(CCc1ccc(F)cc1)O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCc1ccc(F)cc1 chembl_34, spark 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FOVVDPVILGZBKR-VQHVQWLESA-N O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2ccc(F)cc2)[C@@H](O)[C@H]1O)c1ccc(F)cc1 chembl_34, spark 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XMMCCLPIKPWWRP-JOZFMUHTSA-N O=C(CCc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)CCc2ccc(O)cc2)[C@@H](O)[C@H]1O chembl_34, spark 5.5 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IRIBQTJHZQQSDS-IVDNFHBRSA-N CCOc1ccc(C(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)c3ccc(OCC)cc3)[C@@H](O)[C@H]2O)cc1 chembl_34, spark 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WJPQEJNTMVQPEQ-ZSOUMZCNSA-N CCCc1ccc(C(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)c3ccc(CCC)cc3)[C@@H](O)[C@H]2O)cc1 chembl_34, spark 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YOLADQGAWSGTGE-JOZFMUHTSA-N Cc1ccc(CC(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)Cc3ccc(C)cc3)[C@@H](O)[C@H]2O)cc1 chembl_34, spark 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KACBQFFDSQFYEK-MRYXKFBGSA-N O=C(CCCc1ccc(F)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)CCCc2ccc(F)cc2)[C@@H](O)[C@H]1O chembl_34, spark 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KMOHJUXDKSMQOG-MFNFOQEOSA-N CC1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1 chembl_34, spark 6.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DHIMPPFVQAPJAD-SOFCZNJNSA-N O=C(CCc1ccc(F)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O chembl_34, spark 4.75 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DTDLPLSCIGGNBK-OFKPIQLYSA-N CCOc1ccc(CCC(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)CCc3ccc(OCC)cc3)[C@@H](O)[C@H]2O)cc1 chembl_34, spark 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KJGNTEFFPKUKHZ-OFKPIQLYSA-N O=C(CCCCc1ccc(F)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)CCCCc2ccc(F)cc2)[C@@H](O)[C@H]1O chembl_34, spark 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SIEKBMXJRSTRKA-WHBNQFAESA-N Cc1ccc(CCC(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)cc1 chembl_34, spark 4.5 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GTDQGECQTNEMED-CEHTWSOJSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O chembl_34, spark 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WYHNMCIWGBLTON-UHFFFAOYSA-N Cc1ccc(CCC(=O)Oc2cc(O)c3c(=O)c(OC(=O)CCc4ccc(C)cc4)c(-c4ccc(O)c(O)c4)oc3c2)cc1 chembl_34, spark 4.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UQXDHJNQOCIEFF-UHFFFAOYSA-N O=C(CCc1ccc(F)cc1)Oc1cc(O)c2c(=O)c(OC(=O)CCc3ccc(F)cc3)c(-c3ccc(O)c(O)c3)oc2c1 chembl_34, spark 4.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NAMZJSKCSOANOR-CGNKCOLMSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O chembl_34, spark 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CVZGWKMOQZCGPM-HRUZDAFHSA-N CCOc1ccc(C(=O)O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c2ccc(OCC)cc2)cc1 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DZNJKLHNIVZCMO-YGZKIIQQSA-N CCCc1ccc(C(=O)O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c2ccc(CCC)cc2)cc1 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QCIAJQBVHAJARA-HOMBAGMDSA-N O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)c1ccc(F)cc1)c1ccc(F)cc1 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DLYDIMUSYNYEFI-MHOKQYMYSA-N O=C(Cc1ccc(F)cc1)O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)Cc1ccc(F)cc1 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GVSDQMVHPAQNIA-CJWFZBBISA-N O=C(CCc1ccc(O)cc1)O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCc1ccc(O)cc1 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PJPSXDDTWLUXFV-KUWUBOHOSA-N CCOc1ccc(CCC(=O)O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCc2ccc(OCC)cc2)cc1 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XBWDUGWYLRMXPJ-VXORIUFDSA-N Cc1ccc(CCC(=O)O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCc2ccc(C)cc2)cc1 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +INAAZTMLBJELTC-RLAJIONUSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +INAAZTMLBJELTC-GSBMRNPPSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +INAAZTMLBJELTC-WWPQGWBNSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl chembl_34 4.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +INAAZTMLBJELTC-XSHWHWEPSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl chembl_34 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +ZRWYASKHNBJSHY-MDXUCTBHSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZRWYASKHNBJSHY-QRKRTXBZSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZRWYASKHNBJSHY-HTFFPRJUSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZRWYASKHNBJSHY-JQSDDRLBSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl.Cl chembl_34 6.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZUQFCKHVTLWARF-AWGZERRHSA-N C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3[C@H](N)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl.Cl chembl_34 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +OVSQVDMCBVZWGM-DTGCRPNFSA-N O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 chembl_34, spark 4.5 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BNSCASRSSGJHQH-VMJMUREYSA-N O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12 chembl_34, spark 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VXXXXITXNRJZMT-UHFFFAOYSA-M C1=[N+](Cc2ccccc2)CC2CCCCN12.[Br-] chembl_34 4.0 gram-positive +ANKHGRAXSSVXRQ-UHFFFAOYSA-M CC(C)(C)c1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-] chembl_34 4.0 4.0 4.5 fungi +XJWJZHGBPPFQJZ-UHFFFAOYSA-M Cc1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-] chembl_34 6.0 5.5 6.0 fungi +ZOZDRVUGSSNODF-UHFFFAOYSA-M Cc1cc(C)c(C[N+]2=CN3CCCCC3C2)c(C)c1.[Br-] chembl_34 4.5 4.0 4.5 fungi +ZPTXHEGSJPLZLN-UHFFFAOYSA-M Cc1cc(C)c(C)c(C[N+]2=CN3CCCCC3C2)c1C.[Br-] chembl_34 4.5 4.0 4.5 fungi +CBPYXXZWCUKJJC-UHFFFAOYSA-M Cc1c(C)c(C)c(C[N+]2=CN3CCCCC3C2)c(C)c1C.[Br-] chembl_34 5.0 5.0 5.0 fungi +ZLHFCMZEYZSFQY-UHFFFAOYSA-M Fc1c(F)c(F)c(C[N+]2=CN3CCCCC3C2)c(F)c1F.[Br-] chembl_34 6.0 5.0 5.5 gram-positive +SCXHMWOHQWXQKR-UHFFFAOYSA-M FC(F)(F)c1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-] chembl_34 6.0 5.5 6.0 fungi +OIMHWCHACQREHE-UHFFFAOYSA-M Clc1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-] chembl_34 6.0 5.5 6.0 fungi +KETNUTUUONIBRD-UHFFFAOYSA-M Clc1ccc(C[N+]2=CN3CCCCC3C2)c(Cl)c1.[Br-] chembl_34 6.0 6.0 6.0 fungi +RAMIGYPJQIGYCN-UHFFFAOYSA-M N#Cc1ccc(C[N+]2=CN3CCCCC3C2)cc1.[Br-] chembl_34 6.0 5.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZKZBTXVPMOAVHA-UHFFFAOYSA-M Cc1cc(C)c(C[n+]2cn(C)c3ccccc32)c(C)c1.[Cl-] chembl_34 3.0 3.0 3.0 fungi +KTGMMBZVDQDOCU-UHFFFAOYSA-M Cc1cc(C)c(CN2C=[N+](Cc3c(C)cc(C)cc3C)C3CCCCC32)c(C)c1.[Cl-] chembl_34 3.5 3.0 3.0 gram-positive +YPRWDJLQPBDJAW-HHVNBPBNSA-N COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23 chembl_34 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NZMMQOKIDSBXPM-UHFFFAOYSA-N CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2oc3ccccc3c12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VDEGJEFQCGVAIH-UHFFFAOYSA-N CC(=O)NC(c1ccccc1)c1c(O)ccc2oc3ccccc3c12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +UMUKASLHCBXSIW-UHFFFAOYSA-N CC(=O)NC(c1ccc(Br)cc1)c1c(O)ccc2oc3ccccc3c12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PNMXKXNZQZNBIK-UHFFFAOYSA-N COc1ccc(C(NC(C)=O)c2c(O)ccc3oc4ccccc4c23)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LKZISBPUHVZYKQ-UHFFFAOYSA-N COc1cc(C(NC(C)=O)c2c(O)ccc3oc4ccccc4c23)cc(OC)c1OC chembl_34 5.0 [] [] [] acid-fast +QNSCOCIBIDZNER-UHFFFAOYSA-N O=C(NC(c1ccc(Cl)cc1)c1c(O)ccc2oc3ccccc3c12)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LMXFQZPQBGBTLY-UHFFFAOYSA-N COc1cc(C(NC(=O)c2ccccc2)c2c(O)ccc3oc4ccccc4c23)cc(OC)c1OC chembl_34 5.0 [] [] [] acid-fast +GAAYFQCPLOOMKH-UHFFFAOYSA-N NC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2oc3ccccc3c12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FIHDJWVEUCATJN-UHFFFAOYSA-N NC(=O)NC(c1ccc(Br)cc1)c1c(O)ccc2oc3ccccc3c12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MQSBBTUHSRURFA-UHFFFAOYSA-N COc1ccc(C(NC(N)=O)c2c(O)ccc3oc4ccccc4c23)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YHOVQUYXRMOUJA-UHFFFAOYSA-N COc1cc(C(NC(N)=O)c2c(O)ccc3oc4ccccc4c23)cc(OC)c1OC chembl_34 5.0 [] [] [] acid-fast +OBBXDTKPDPRMGE-UHFFFAOYSA-N O=C1NC(c2ccccc2)c2c(ccc3oc4ccccc4c23)O1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GABYMEQKATUXKS-UHFFFAOYSA-N O=C1NC(c2ccc(Cl)cc2)c2c(ccc3oc4ccccc4c23)O1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IAALTQWPDOELCI-UHFFFAOYSA-N O=C1NC(c2ccc(Br)cc2)c2c(ccc3oc4ccccc4c23)O1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DLZYWNGSONJITP-UHFFFAOYSA-N COc1ccc(C2NC(=O)Oc3ccc4oc5ccccc5c4c32)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JNZAVQZZNCTXQT-UHFFFAOYSA-N COc1cc(C2NC(=O)Oc3ccc4oc5ccccc5c4c32)cc(OC)c1OC chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OWGAJMOSMIYSKQ-NSHDSACASA-N CCCCCCC[C@@H](CCC(=O)O)OC chembl_34 3.5 ['Methoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +OWGAJMOSMIYSKQ-LLVKDONJSA-N CCCCCCC[C@H](CCC(=O)O)OC chembl_34 4.0 ['Methoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +OWGAJMOSMIYSKQ-UHFFFAOYSA-N CCCCCCCC(CCC(=O)O)OC chembl_34 4.0 ['Methoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +MRHBORFTGZDAGX-UHFFFAOYSA-N CCCCCCC(CCC(=O)O)OC chembl_34 3.0 ['Methoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +MRHBORFTGZDAGX-JTQLQIEISA-N CCCCCC[C@@H](CCC(=O)O)OC chembl_34 4.0 ['Methoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +MRHBORFTGZDAGX-SNVBAGLBSA-N CCCCCC[C@H](CCC(=O)O)OC chembl_34 5.0 ['Methoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +JLNYHGUBXGXXTJ-UHFFFAOYSA-N CCc1cc(Nc2nc(O)c3c(ncn3CCCCO)n2)ccc1C chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CYRAVHRZUZUKHJ-UHFFFAOYSA-N CCc1cc(Nc2nc(O)c3c(ncn3CCCCCO)n2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ARSXHLHLQPFYFG-UHFFFAOYSA-N CCc1cc(Nc2nc3ncn(CCCCCOC)c3c(=O)[nH]2)ccc1C chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YRVGXWVCIQLIFU-UHFFFAOYSA-N CCc1cc(Nc2cc3ncn(CCCCOC)c3c(=O)[nH]2)ccc1C chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VAQUTRBCBLXMLL-UHFFFAOYSA-N CCc1cc(Nc2cc3ncn(CCCCCOC)c3c(=O)[nH]2)ccc1C chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KTMGLYHNIXESHV-UHFFFAOYSA-N CCc1cc(Nc2cc3ncn(CCCCN4CCOCC4)c3c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SIJYBMLNZYHCPV-UHFFFAOYSA-N OCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ACKDITWJZRHUBF-UHFFFAOYSA-N OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +PPOIWUROMYTRRK-UHFFFAOYSA-N COCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SUWHTTRUPAXQDL-UHFFFAOYSA-N COCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21 chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +DRTFCWGXCOANMR-UHFFFAOYSA-N CC(=O)OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21 chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HVUNHTWEGZXFIG-UHFFFAOYSA-N Oc1nc(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +QEECDRFWMATILQ-UHFFFAOYSA-N COCCCCn1cnc2cc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +TXUDUMMGJQJCQK-UHFFFAOYSA-N COCCCCCn1cnc2cc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XUPRTACGNDLHQD-UHFFFAOYSA-N O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)cc2ncn(CCCCN3CCOCC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OKHCVPMLZKSXGU-UHFFFAOYSA-N COCCCCn1c(C)nc2cc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 chembl_34 5.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JBOWWESPZUMQML-UHFFFAOYSA-N COCCCCCn1nnc2cc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ULHSDUQTYIPHCV-UHFFFAOYSA-N O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)cc2ncn(CCCCCN3CCOCC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CTIJPWCPKXBBCV-UHFFFAOYSA-L O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc(cc2)S(=O)(=O)c2ccc(cc2)C[n+]2ccn(c2)Cc2ccc1cc2.[Br-].[Br-] chembl_34 5.0 5.0 5.0 fungi +CJUQZAQDTDDUCN-UHFFFAOYSA-L COc1cc2c(OC)cc1C[n+]1ccn(c1)Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cn1cc[n+](c1)C2.[Br-].[Br-] chembl_34 5.0 5.0 5.0 fungi +ABJKMVVPOMTCNB-UHFFFAOYSA-L O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccccc2C[n+]2ccn(c2)Cc2ccc1cc2.[Br-].[Br-] chembl_34 4.0 4.0 5.0 fungi +FFQSZDLWQVWQSJ-UHFFFAOYSA-L O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc(cc2)C[n+]2ccn(c2)Cc2ccc1cc2.[Br-].[Br-] chembl_34 5.0 4.0 5.0 fungi +BYHNABCAQJJPFF-UHFFFAOYSA-L O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2cccc(c2)C[n+]2ccn(c2)Cc2ccc1cc2.[Br-].[Br-] chembl_34 5.0 4.0 4.0 gram-positive +RLHYWDQIDFJVCT-UHFFFAOYSA-L O=S1(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)C[n+]2ccn(c2)Cc2ccc1cc2.[Br-].[Br-] chembl_34 5.0 5.0 5.0 fungi +QIDKBVUPTKAMRH-UHFFFAOYSA-L O=C1c2ccc(cc2)C[n+]2ccn(c2)Cc2ccc(cc2)S(=O)(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc1cc2.[Br-].[Br-] chembl_34 5.0 5.0 5.0 fungi +KSLOHQDIHDAHOO-UHFFFAOYSA-L O=C1c2ccc(cc2)C[n+]2ccn(c2)Cc2ccc(cc2)S(=O)(=O)c2ccc(cc2)Cn2cc[n+](c2)Cc2ccc(cc2)C(=O)c2cccc1c2.[Br-].[Br-] chembl_34 4.0 5.0 5.0 fungi +OJQTZJBNVNRCTH-OAHLLOKOSA-N CC(C)(C)OC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +ZIQZMQWQUISMRY-MRXNPFEDSA-N CC(C)(C)OC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +LVSCHKJONQTBRC-CQSZACIVSA-N COCC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 6.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +RLHPTGFDIJMJSD-OAHLLOKOSA-N COCC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +YZZQGRVCSPFTRS-GOSISDBHSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)C1CCCCC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +HIAGGOFCZXCWJB-LJQANCHMSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)C1CCCCC1 chembl_34 6.0 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +CBFRSBJEVFNAET-GOSISDBHSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccccc1 chembl_34 5.0 6.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +FVCDUUDMBWUHSW-LJQANCHMSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccccc1 chembl_34 6.0 6.5 [] [] [] gram-negative +SJVYGGIKJVFKQW-GOSISDBHSA-N COc1ccc(C(=O)N2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +HFKQQIBFDNOQQP-LJQANCHMSA-N COc1ccc(C(=O)N2CCCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +DDDUQDGFSIHOLN-QGZVFWFLSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccc(F)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +RQKWHUZKZBJTLM-GOSISDBHSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccc(F)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +WNKNOFYSCMVRRS-QGZVFWFLSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccncc1 chembl_34 5.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WKQCBNJIZPABFL-GOSISDBHSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccncc1 chembl_34 6.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ORJYDONZCSIOOV-QGZVFWFLSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1cccnc1 chembl_34 5.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XBOJQRINHJTABB-OAHLLOKOSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccco1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JRYQKZXZOCQMFT-MRXNPFEDSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccco1 chembl_34 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PRCNJTPOWNXNIE-MRXNPFEDSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)c1ccoc1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +KOMJMNUSMGRJIR-QGZVFWFLSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccoc1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +CGRUXJDOFXOKGO-LJQANCHMSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Cc1ccccc1 chembl_34 5.0 6.5 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +YPPRYNKLQIYNAL-HXUWFJFHSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Cc1ccccc1 chembl_34 6.0 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NGIQPJZGWSFSRO-QGZVFWFLSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccccc1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +RZYLJMUXVFSASL-GOSISDBHSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccccc1 chembl_34 6.0 [] [] [] gram-positive +UFFRPRVHAAOOTI-QGZVFWFLSA-N COc1ccccc1NC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 6.5 [] [] ['Alkaloids'] gram-negative +KGUZULGGUMICIO-GOSISDBHSA-N COc1ccccc1NC(=O)N1CCCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +MYUGERKYVZVBND-QGZVFWFLSA-N COc1cccc(NC(=O)N2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ADDUSXGIWKFTBR-GOSISDBHSA-N COc1cccc(NC(=O)N2CCCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FJGMWZKJSRMYLX-MRXNPFEDSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc(F)cc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +YXXKYZLPNDQSEZ-QGZVFWFLSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccc(F)cc1 chembl_34 5.0 [] [] [] gram-positive +AZDBVFBZRIGLEX-MRXNPFEDSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +ODFNGAHCYAILPL-QGZVFWFLSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccc(C(F)(F)F)cc1 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +SUPYARUUYLLAMF-OAHLLOKOSA-N O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccco1)NO chembl_34 6.0 7.0 [] [] [] gram-negative +RYOBTVDALBXZJG-QGZVFWFLSA-N O=C(C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Nc1ccccc1)NO chembl_34 5.0 6.0 [] [] [] gram-negative +HOAHPSXGWILEPQ-WEOWWARMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]cnc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QWNVPNKNPAWNPU-PCGBJRHLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(C)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DXFXAIOKKYOYIO-QUZAYPALSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(C(F)(F)F)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IEIMMEFKZSEPOE-KVJGKWDFSA-N CCc1nc2cc(C(=O)NNC(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)ccc2[nH]1 chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GSQQHXAERRTIFK-RWFKJSSQSA-N CCCc1nc2cc(C(=O)NNC(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)ccc2[nH]1 chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QVOBOJSYTOJANH-MVFLQRPASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(C(C)C)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XFPVMPMGPIIROQ-VGVCLBMDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +USUJHJKMCIPGLJ-DIRYUZEZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5ccc(C)cc5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NMESRTOSDQWSQA-NKLATGOTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5ccccc5OC)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 8.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HTQXPSAOPIREEG-RFWYIAHLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5cccc(OC)c5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AOBYCCMROLRBNI-RFWYIAHLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5ccc(OC)cc5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WSFIHVSPBQTEIK-PFTZJEHBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5ccccc5Cl)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YWGSQUUZZUKCHY-PFTZJEHBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5ccc(Cl)cc5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ITIARHCCUQHDFP-ZTOYJTRTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5cccc(Cl)c5O)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AEQXCGVJDREONV-PFTZJEHBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5ccc(Br)cc5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DBSIIKFNCZOVQF-PFTZJEHBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5ccc(C(F)(F)F)cc5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SNYJZWLRCAQDFR-PFTZJEHBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5cccc([N+](=O)[O-])c5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 gram-positive +HAOSEDHFTXBWJA-PFTZJEHBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(-c5ccc([N+](=O)[O-])cc5)nc4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 gram-positive +OQECEDMGMJXABR-HWHZAUSRSA-N CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)[C@H]3O chembl_34 5.0 ['Agarofuran sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +PHQKKMDLNZBZEJ-FPTXUMJCSA-N CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)[C@H]3OC(C)=O chembl_34 5.0 ['Agarofuran sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +CWAUWHSITVGXFR-CRBFZXEMSA-N CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccccc1 chembl_34 5.0 ['Agarofuran sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +KAPQKCUDPVRZEX-ZGIPRAPUSA-N CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O chembl_34 5.0 ['Agarofuran sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +OVQQPOHQLNLSCP-HHATXKITSA-N CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O chembl_34 5.0 ['Agarofuran sesquiterpenoids', 'Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +FXJPPIJUTVUQRL-XDVWIUBESA-N CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C\c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O chembl_34 5.0 ['Agarofuran sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +FXJPPIJUTVUQRL-NIQLMDKRSA-N CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O chembl_34 5.0 ['Agarofuran sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +QKDYZNYTHOUXAF-QPPAZNIQSA-N CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@H](O)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccccc1 chembl_34 5.0 ['Agarofuran sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +SHBOGBUJSDTFTG-PWRWEZGUSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(OC2(C)C)[C@@](C)([C@@H](OC(C)=O)CC[C@]3(C)O)[C@H]1OC(=O)c1ccccc1 chembl_34 5.0 ['Agarofuran sesquiterpenoids', 'Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +RBWYBFBRDPHRKU-NUCQMQBUSA-N CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1 chembl_34 5.0 ['Agarofuran sesquiterpenoids', 'Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +BAZJRGXZGVHWOF-YVECIDJPSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccccc4)O[C@@H]3[C@H]2O1 chembl_34, spark 4.0 4.5 [] [] [] gram-negative +DUKCIITVFFZDDV-YVECIDJPSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccc(F)cc4)O[C@@H]3[C@H]2O1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +BAMVBLMDZJIJLV-LXTVHRRPSA-N C=Cc1ccc(B2OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +QGLNQIJAFJTCSG-LMLFDSFASA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccsc4)O[C@@H]3[C@H]2O1 chembl_34, spark 4.0 5.0 [] [] [] gram-negative +HBNUSEUFZWFGBF-XJFOESAGSA-N COc1ccc(B2OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +SSILQPMEURZOJE-XJFOESAGSA-N Cc1ccc(B2OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +BZXORPZZDQMONB-XJFOESAGSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccc(C=O)cc4)O[C@@H]3[C@H]2O1 chembl_34, spark 4.5 5.0 4.0 [] [] [] gram-negative +YBPXOBNTVHRXLS-YVECIDJPSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc([N+](=O)[O-])c4)O[C@@H]3[C@H]2O1 chembl_34, spark 5.0 5.0 gram-positive +ALUOXPNMAKHGDA-APHKKCJPSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccs4)O[C@@H]3[C@H]2O1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +AHMOKIAYVLQBAE-YYIAUSFCSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccc5ccccc5c4)O[C@@H]3[C@H]2O1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +RTKIYFITIVXBLE-QEQCGCAPSA-N CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +ZTPXHRXMKLAVGG-XZHRJIJLSA-N C/C(=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1)CCC(=O)NO chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +TWWOHQBJOSKKBN-SNQQVPMJSA-N NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](COC(N)=O)O[C@H]1/N=C1\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1 chembl_34, spark 5.0 4.0 4.0 5.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-positive +SCHKAKNJXBPJHD-SNQQVPMJSA-N NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2C(=O)NC[C@@H](O)[C@H]2N1 chembl_34, spark 5.0 5.0 6.0 5.5 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] fungi +MKMCLWZSAKSZOE-PJQLUOCWSA-N NC(=S)N/N=C/c1cc2cccc(Cl)c2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OYGDSPMTCHPRAI-DJKKODMXSA-N S=C(N/N=C/c1cc2cccc(Cl)c2nc1Cl)NC1CCCC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WIBIABSAQMYGNW-KEBDBYFISA-N S=C(N/N=C/c1cc2cccc(Cl)c2nc1Cl)NC1CCCCC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +INDFODVGUAPELK-WSDLNYQXSA-N S=C(N/N=C/c1cc2cccc(Cl)c2nc1Cl)NC1CCCCCCC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AXZSOFWKIWOREQ-UFFVCSGVSA-N Cc1ccccc1NC(=S)N/N=C/c1cc2cccc(Cl)c2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GLTLWOSOSFOTQC-GZIVZEMBSA-N Fc1cccc(F)c1NC(=S)N/N=C/c1cc2cccc(Cl)c2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QXPQOHKMESUCDP-UFFVCSGVSA-N Cc1ccc(NC(=S)N/N=C/c2cc3cccc(Cl)c3nc2Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JRXXVMVCHIUUKS-AWQFTUOYSA-N O=[N+]([O-])c1ccc(NC(=S)N/N=C/c2cc3cccc(Cl)c3nc2Cl)cc1 chembl_34 4.0 4.0 gram-positive +CGJGGSPYFVUYDS-MKMNVTDBSA-N NC(=S)N/N=C/c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CSCHRYHBJOBLCF-VCHYOVAHSA-N S=C(N/N=C/c1cc2ccccc2nc1Cl)NC1CCCC1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BIRCRMGLWPEVFO-YBFXNURJSA-N S=C(N/N=C/c1cc2ccccc2nc1Cl)NC1CCCCC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BGBGUALKUAJPTJ-FYJGNVAPSA-N S=C(N/N=C/c1cc2ccccc2nc1Cl)NC1CCCCCCC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SHWDMGDHVDMTSH-RGVLZGJSSA-N Cc1ccccc1NC(=S)N/N=C/c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NZQLSFUJNZOQIR-ZVBGSRNCSA-N Fc1cccc(F)c1NC(=S)N/N=C/c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QXEXJPQRRTUEBU-RGVLZGJSSA-N Cc1ccc(NC(=S)N/N=C/c2cc3ccccc3nc2Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PDSOACYUFBFKSJ-VXLYETTFSA-N O=[N+]([O-])c1ccc(NC(=S)N/N=C/c2cc3ccccc3nc2Cl)cc1 chembl_34 4.0 4.0 gram-positive +XGRVWQISSFSUAV-GIDUJCDVSA-N Cc1cccc2cc(/C=N/NC(N)=S)c(Cl)nc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PAZOOGNRCNCJDI-VXLYETTFSA-N Cc1cccc2cc(/C=N/NC(=S)NC3CCCC3)c(Cl)nc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GIIKOVRYLRWHHN-RGVLZGJSSA-N Cc1cccc2cc(/C=N/NC(=S)NC3CCCCC3)c(Cl)nc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BDCNZXSAUMJQPA-LPYMAVHISA-N Cc1cccc2cc(/C=N/NC(=S)NC3CCCCCCC3)c(Cl)nc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KBRMOXKTGWSFLX-SRZZPIQSSA-N Cc1ccccc1NC(=S)N/N=C/c1cc2cccc(C)c2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AURMAWUNSSAAFA-LSFURLLWSA-N Cc1cccc2cc(/C=N/NC(=S)Nc3c(F)cccc3F)c(Cl)nc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MCDOJIBCEHPFQH-SRZZPIQSSA-N Cc1ccc(NC(=S)N/N=C/c2cc3cccc(C)c3nc2Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IIGKLEDDJCPEAY-KEBDBYFISA-N Cc1cccc2cc(/C=N/NC(=S)Nc3ccc([N+](=O)[O-])cc3)c(Cl)nc12 chembl_34 4.0 4.0 gram-positive +QHKZSLKDBJOKDZ-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C(c2cc3cccc(Cl)c3nc2Cl)S1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XXYKYUYNSNADQS-UHFFFAOYSA-N CC(=O)N1N=C(N(C(C)=O)C2CCCC2)SC1c1cc2cccc(Cl)c2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PAPIMOITMRMFPT-UHFFFAOYSA-N CC(=O)N1N=C(N(C(C)=O)C2CCCCC2)SC1c1cc2cccc(Cl)c2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YCFMZPPXYLOAQQ-UHFFFAOYSA-N CC(=O)N1N=C(N(C(C)=O)C2CCCCCCC2)SC1c1cc2cccc(Cl)c2nc1Cl chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VRPISDMZKXKCTH-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3cccc(Cl)c3nc2Cl)S1)c1ccccc1C chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +RFGXIIBAMDFVGM-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3cccc(Cl)c3nc2Cl)S1)c1c(F)cccc1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GGQWMEVLDQLHJA-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3cccc(Cl)c3nc2Cl)S1)c1ccc(C)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QNPSSOOJGVHWIZ-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3cccc(Cl)c3nc2Cl)S1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +GWUSPTNWHNHQKA-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C(c2cc3ccccc3nc2Cl)S1 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IUEXUFFFCHAVAJ-UHFFFAOYSA-N CC(=O)N1N=C(N(C(C)=O)C2CCCC2)SC1c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZMYBWZRVIKHLGU-UHFFFAOYSA-N CC(=O)N1N=C(N(C(C)=O)C2CCCCC2)SC1c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NQVMWFLTIIRUQR-UHFFFAOYSA-N CC(=O)N1N=C(N(C(C)=O)C2CCCCCCC2)SC1c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OWCBONRTSBYUNR-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3ccccc3nc2Cl)S1)c1ccccc1C chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +WZEVIRRORNTLTG-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3ccccc3nc2Cl)S1)c1c(F)cccc1F chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +YNLLOOARBNDRFL-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3ccccc3nc2Cl)S1)c1ccc(C)cc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +NTKPGYDLHBRSQF-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3ccccc3nc2Cl)S1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +OFXBSDKPPZBBOH-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C(c2cc3cccc(C)c3nc2Cl)S1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +PGXSZMLRGZZGFE-UHFFFAOYSA-N CC(=O)N1N=C(N(C(C)=O)C2CCCC2)SC1c1cc2cccc(C)c2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WUCMWAZHFVODIE-UHFFFAOYSA-N CC(=O)N1N=C(N(C(C)=O)C2CCCCC2)SC1c1cc2cccc(C)c2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IQOBHUSDCZMKHU-UHFFFAOYSA-N CC(=O)N1N=C(N(C(C)=O)C2CCCCCCC2)SC1c1cc2cccc(C)c2nc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OSDFGXQJLFMYAU-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3cccc(C)c3nc2Cl)S1)c1ccccc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SGGDHZXJPNZUBZ-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3cccc(C)c3nc2Cl)S1)c1c(F)cccc1F chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +GOTMESIXSFYVAF-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3cccc(C)c3nc2Cl)S1)c1ccc(C)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IRDLDHFDBSFPHB-UHFFFAOYSA-N CC(=O)N(C1=NN(C(C)=O)C(c2cc3cccc(C)c3nc2Cl)S1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +WXEVCWAPVMCHML-UHFFFAOYSA-N COc1c(O)cc2oc(C)cc(=O)c2c1O chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +JMJBXDWFZVLFDK-UHFFFAOYSA-N COc1c(O)cc2occc(=O)c2c1O chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +SEHDRAXGPBPQKE-AWEZNQCLSA-N Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OWGYZWMBXRFUQP-UHFFFAOYSA-N Cc1c(O)c(C)c2occc(=O)c2c1O chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +WOGYXYDORXIAGE-ZDUSSCGKSA-N Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccccc1O)O2 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VJSCHQMOTSXAKB-CFZDNBDDSA-N COc1cc(/C=C/C(=O)NC[C@H](O)c2ccc(O)cc2)ccc1O chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +SUTUBQHKZRNZRA-UHFFFAOYSA-N COc1cc(O)c2c(=O)cc(C)oc2c1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +NCUJRUDLFCGVOE-UHFFFAOYSA-N Cc1cc(=O)c2c(O)cc(O)cc2o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +QUAPPCXFYKSDSV-LBPRGKRZSA-N COc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HWSQVPGTQUYLEQ-CCBHEJLASA-N CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +TVZGDEYWRLMKPX-POQNFFFHSA-N CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(O)(C(C)C(C)O)[C@@H](C(=O)O)[C@H]3C2=CO1 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +ZKNKTHGTLIQCTD-PQDCBLBRSA-N O=C(O)CCC(=O)N(Cc1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c1)c1ccc(/C=C2\SC(=S)NC2=O)cc1 chembl_34 4.0 [] [] [] gram-positive +IOIJRIMMRWHQQK-NPBUNYCVSA-N O=C(O)CC[C@@H](NC(=O)c1cccc(CN(C(=O)CC(=O)O)c2ccc(/C=C3\SC(=S)NC3=O)cc2)c1)C(=O)O chembl_34 4.0 [] [] [] gram-positive +VVJCLCXPKFBKJE-UHFFFAOYSA-N CC1(O)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UPLVBVSRIQRXQN-UHFFFAOYSA-N CC(=O)OC1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YQTQXPYUUJBHRB-UHFFFAOYSA-N CCCCC(=O)OC1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OIYFGWRKUNJGAG-UHFFFAOYSA-N CCCCCC(=O)OC1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FIAYRICGBDQHMX-UHFFFAOYSA-N CCCCCCC(=O)OC1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BATSONTZUJMPAB-UHFFFAOYSA-N CCCCCCCC(=O)OC1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NJAOKUKZBFTDSJ-UHFFFAOYSA-N CCCCCCCCC(=O)OC1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NXTAPBKVPJQAJP-UHFFFAOYSA-N CN(C)C(=O)OC1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SPQBECSEHYFHKU-UHFFFAOYSA-N CC1(OC(=O)CC(F)(F)F)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +MBCJQMPDKPWVGY-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(=O)OC1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QPJPTWSSOOHLOG-YYADALCUSA-N CCC(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 7.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +DKOFPFOJOCEOQP-WEMUOSSPSA-N CCCCC(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +VANHZWUJDBBCJJ-RMLRFSFXSA-N CCCCCC(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SCZASTGBHBGCTK-QCWLDUFUSA-N CCCCCCC(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OHRBZMKUCLAJRR-QVAGMWBUSA-N CCCCCCCCC(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PBVKMJNOCOHQBG-PJJLUWSFSA-N CCCCCCCCCC(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YHJHYNUNWGIDHV-BMQZPMECSA-N CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YVRBHEOYELREMX-LHLOQNFPSA-N CN(C)C(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MQNNCOYEVPTAGG-RMLRFSFXSA-N O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MHAOEUMICCUCME-QVAGMWBUSA-N CCC(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CGKFIZPDVHPPDX-WUZYOQQESA-N CCCCCC(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JHANQLDSOVBLNV-OZMGXUMRSA-N O=C(CCCCBr)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MQMBNBZOJPSGDP-HMZBKAONSA-N CN(C)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JQNXZFIKTUFGPY-UEXCGBIESA-N O=C(/C=C/c1ccco1)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FWZZTAVQCBKUMS-CDSHQWRTSA-N CC(=O)NCC(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AUAXOVOFCBVKRV-RIHUUHGXSA-N CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VMRKSCNZVJNKMN-SMTCOIIISA-N CC(C)(C)OC(=O)NCC(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SOALKBCBCUSNOF-KONQIYKDSA-N C[C@H](NC(=O)OC(C)(C)C)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HLNCNWNWSSHOOA-NFKWSWOTSA-N CC(C)(C)OC(=O)N[C@H](C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21)C(C)(C)C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IFEBRKNPVNWNCI-WQZCAYQQSA-N CC(C)(C)OC(=O)NC(Cc1cccc(F)c1)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PWHXAPGBVPBRPF-HJZXASKDSA-N CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YKCXGZQRYFOGDK-VQTQHTQLSA-N O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +UJKOQXXQULEAKZ-MXKZZUJXSA-N CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MSGDNVSMXUBEQH-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1cncn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HPYUUVBUHAHPSQ-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCn1cncn1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AEGDROATSVJXFJ-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1cncn1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DQKRNRLGBKOGLA-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc(F)cc2F)cn1.[Br-] chembl_34 5.0 5.0 5.0 fungi +RUUYWXABYXBDAP-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc(Cl)cc2Cl)cn1.[Br-] chembl_34 5.0 5.0 5.0 fungi +QOZPCTBXTZEYJH-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc(Cl)c(Cl)c2)cn1.[Br-] chembl_34 5.0 5.0 5.0 fungi +IRUNOPSXZBFJBZ-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccccc2Cl)cn1.[Br-] chembl_34 5.0 5.0 4.5 gram-positive +XMAYIMQDRVSNIC-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc(Cl)cc2)cn1.[Br-] chembl_34 5.0 5.0 5.0 fungi +JSNBGBJLMOBGTO-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1c[n+](Cc2ccc([N+](=O)[O-])cc2)cn1.[Br-] chembl_34 4.0 4.0 4.5 fungi +KSRRATGVFHTDBJ-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCn1c[n+](Cc2ccc(F)cc2F)cn1.[Br-] chembl_34 5.0 5.0 4.5 gram-positive +FZEODKDTHZLPIV-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1.[Br-] chembl_34 4.0 5.0 5.0 fungi +BWGPGGVIPKAIDY-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCCn1c[n+](Cc2ccc(F)cc2F)cn1.[Br-] chembl_34 4.0 5.0 4.0 gram-negative +BVXLTYIXZVPJAA-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1ccnc1 chembl_34 5.0 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +UVFCZEQBYKVKAY-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCn1ccnc1 chembl_34 5.0 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +CHIIKJYNXRISPH-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1ccnc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GRXSRSOJVHWRIV-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCCn1ccnc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WTSVEHXMPWRONF-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCn1cc[n+](Cc2ccc(F)cc2F)c1.[Br-] chembl_34 5.0 5.0 4.0 gram-positive +MBWXZAPMDGUEPF-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCn1cc[n+](Cc2ccc(F)cc2F)c1.[Br-] chembl_34 5.0 5.0 4.5 gram-positive +YYPCSTFBRXZYCH-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1cc[n+](Cc2ccc(F)cc2F)c1.[Br-] chembl_34 5.0 5.0 5.0 fungi +PCKKYNGCTMCKIH-UHFFFAOYSA-M O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCCn1cc[n+](Cc2ccc(F)cc2F)c1.[Br-] chembl_34 5.0 4.0 4.0 gram-positive +WDKKIRQWNCTKKE-KQWNVCNZSA-N CCOC(=O)/C(=C\Nc1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WDKKIRQWNCTKKE-XQNSMLJCSA-N CCOC(=O)/C(=C/Nc1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YCORGVHXONRDKY-QNGOZBTKSA-N CCOC(=O)/C(=C\Nc1ccc(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YCORGVHXONRDKY-RCCKNPSSSA-N CCOC(=O)/C(=C/Nc1ccc(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SMLUTSDMDIIMDS-KQWNVCNZSA-N CCOC(=O)/C(=C\Nc1ccc(Br)cc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 4.5 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QTKWQQCQPDWVTR-ULJHMMPZSA-N CCOC(=O)/C(=C\Nc1ccc(C)cc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GJXZNFHJLZNRBP-QNGOZBTKSA-N CCOC(=O)/C(=C\Nc1ccc(Br)cc1Br)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GJXZNFHJLZNRBP-RCCKNPSSSA-N CCOC(=O)/C(=C/Nc1ccc(Br)cc1Br)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +AUCFYCUJLHAIAI-PGMHBOJBSA-N CCOC(=O)/C(=C\Nc1ccccc1Cl)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +AUCFYCUJLHAIAI-LTGZKZEYSA-N CCOC(=O)/C(=C/Nc1ccccc1Cl)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AOESAKNFQLQERQ-KQWNVCNZSA-N CCOC(=O)/C(=C\Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +AOESAKNFQLQERQ-XQNSMLJCSA-N CCOC(=O)/C(=C/Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YTHAKRSTBJUXOM-QNGOZBTKSA-N CCOC(=O)/C(=C\Nc1ccc(F)cc1F)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YTHAKRSTBJUXOM-RCCKNPSSSA-N CCOC(=O)/C(=C/Nc1ccc(F)cc1F)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VHOPPUIZKRJNCN-ITYLOYPMSA-N CCOC(=O)/C(=C\Nc1ccc(C(C)C)cc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VHOPPUIZKRJNCN-NLRVBDNBSA-N CCOC(=O)/C(=C/Nc1ccc(C(C)C)cc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BOIBGYLCWVXQKX-KQWNVCNZSA-N CCOC(=O)/C(=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.5 gram-negative +YHYLPYYXSLHVEW-PGMHBOJBSA-N CCOC(=O)/C(=C\Nc1ccccc1F)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YHYLPYYXSLHVEW-LTGZKZEYSA-N CCOC(=O)/C(=C/Nc1ccccc1F)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DQSHOTPHOIJLQM-QJOMJCCJSA-N CCOC(=O)/C(=C\Nc1ccccc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DQSHOTPHOIJLQM-HAVVHWLPSA-N CCOC(=O)/C(=C/Nc1ccccc1)c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JUZWTKSKLZRPBL-QYVSTXNMSA-N CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 chembl_34 4.0 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +ZJAXSUZHVBBYNR-QYVSTXNMSA-N CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c2n1 chembl_34 4.5 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +BKAKXUFKRFRPHG-IDTAVKCVSA-N Nc1nc(SC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 4.5 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +SMRMUZBGCWSILN-IDTAVKCVSA-N Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +DZQYPUUPXBXYGL-IDTAVKCVSA-N Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +QPUKXWZTMCWEIM-FRJWGUMJSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@@H]1O chembl_34 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +LDORCIAXTFUAFE-IDTAVKCVSA-N Nc1nc(OCC2CCC2)nc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O chembl_34 5.5 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +BPKWHAUDIQIJCD-XULTWRPTSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(O[C@H]4CC[C@H](C)CC4)nc32)[C@H](O)[C@@H]1O chembl_34 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +ZFFWPQZVZZEZMJ-SUDWGGGTSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@@H]1O chembl_34 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +KHZHERABNDMDHB-ZKRAGAKJSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CC5CC5C4)nc32)[C@H](O)[C@@H]1O chembl_34 5.5 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +COERWXRCVDFLFJ-PMXXHBEXSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(Oc4ccccc4)nc32)[C@H](O)[C@@H]1O chembl_34 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +ODYWKMFMZNYCNS-ZRFIDHNTSA-N Nc1nc(OCc2nccs2)nc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O chembl_34 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +VZGXSEDNBVHRPN-KMLHOFEISA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@H]1Cl chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +QHDMVWJAYIEMPY-SZRLZVLASA-N [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](n2cnc3c(N)nc(OC4CCCC4)nc32)O[C@@H]1CF chembl_34 5.5 gram-positive +QVJVZYVPELMVQK-SZRLZVLASA-N Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](Cl)[C@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +MNVPSIWOEXVTDY-PTCKGGSZSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@@H]1OCc1ccc(Cl)c(Cl)c1 chembl_34 5.5 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +WDTSSALOOMICKS-IPBXDBHBSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@H]1Cl chembl_34 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +FUJCUMFDIBPZES-UHFFFAOYSA-N O=C1C(=O)c2c(C(=O)c3ccccc3)coc2C(Cl)=C1Cl chembl_34, spark 5.0 4.0 [] [] [] gram-positive +BKVXGJCTWAKQFA-UHFFFAOYSA-N COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc1 chembl_34, spark 5.0 4.0 [] [] ['Polyketides'] gram-positive +UJBDGKBAGYFTLP-UHFFFAOYSA-N Oc1ccc(Br)cc1CNc1ccccc1F chembl_34, spark 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +URTHHJMPBVKWJU-UHFFFAOYSA-N Oc1ccc(Br)cc1CNc1ccc(F)cc1 chembl_34, spark 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Shikimates and Phenylpropanoids'] gram-negative +SDPKEUARMWTJQS-UHFFFAOYSA-N Oc1ccc(Br)cc1CNc1ccccc1Cl chembl_34, spark 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +TVVDYVJXKKDEPK-UHFFFAOYSA-N Oc1ccc(Br)cc1CNc1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YXYRGXROJBSKAP-UHFFFAOYSA-N Oc1ccc(Br)cc1CNc1ccccc1Br chembl_34, spark 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AKFAJHDKJVODAV-UHFFFAOYSA-N Oc1ccc(Br)cc1CNc1ccc(Br)cc1 chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BEBHKMBSPJHZCO-UHFFFAOYSA-N Cc1ccc(NCc2cc(Br)ccc2O)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +YGTRENLQWRENHX-UHFFFAOYSA-N COc1ccc(NCc2cc(Br)ccc2O)cc1 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OMKDMDJEXRPXNC-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1CNc1ccccc1F chembl_34, spark 4.5 4.0 [] [] [] gram-positive +RSAVHLHUQZXMTJ-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1CNc1ccc(F)cc1 chembl_34, spark 4.0 4.5 [] [] [] gram-negative +YZRQODIISQIMJN-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1CNc1ccccc1Cl chembl_34, spark 5.0 4.5 [] [] [] gram-positive +DEXWKKRKYXYERD-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1CNc1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XRDPZXVOYLRZGY-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1CNc1ccccc1Br chembl_34, spark 4.0 4.5 [] [] [] gram-negative +KDWDCJGSWIWOHN-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1CNc1ccc(Br)cc1 chembl_34, spark 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BTCXYBANGDKBPG-UHFFFAOYSA-N Cc1ccc(NCc2cc(Br)cc(Br)c2O)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +RGEGGYARJAEIEK-UHFFFAOYSA-N COc1ccc(NCc2cc(Br)cc(Br)c2O)cc1 chembl_34, spark 4.5 4.0 [] [] [] gram-positive +IVPSFAAKNGILAC-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1F chembl_34, spark 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IDBXTEOAGAQZPK-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(F)cc1 chembl_34, spark 5.5 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JJRADWMPGTVGRB-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1Cl chembl_34, spark 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VPMARWUJXGNSKO-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(Cl)cc1 chembl_34, spark 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GJKSWAIOKCQQAX-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1Br chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZAMGUXZWRLYNDE-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(Br)cc1 chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QKZNUSMLGKJMFX-UHFFFAOYSA-N Cc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)cc1 chembl_34, spark 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HSQFPAAXIVDORB-UHFFFAOYSA-N COc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)cc1 chembl_34, spark 4.5 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SAMWLALIQBTBKH-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1F chembl_34, spark 4.5 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HATFQYBFRVHEMC-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(F)cc1 chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JFGWHXJCJNGKNM-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1Cl chembl_34, spark 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VRXZZEDQUFBOPK-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(Cl)cc1 chembl_34, spark 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HKWYVLAKQATJSJ-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1Br chembl_34, spark 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JJBDOSZVZUXPKL-UHFFFAOYSA-N O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(Br)cc1 chembl_34, spark 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FZXZJMKYNKNJQK-UHFFFAOYSA-N Cc1ccc(N(Cc2cc(Br)cc(Br)c2O)C(=O)Nc2ccccc2)cc1 chembl_34, spark 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SNLDTLGZAGPHER-UHFFFAOYSA-N COc1ccc(N(Cc2cc(Br)cc(Br)c2O)C(=O)Nc2ccccc2)cc1 chembl_34, spark 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NKFATAPKGWEAOL-UHFFFAOYSA-N Nn1c(S)nnc1-c1ccc([N+](=O)[O-])o1 chembl_34 4.0 5.0 gram-negative +UOGWMVHSIYXNEE-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2NC(c2ccc[nH]2)S3)o1 chembl_34 5.0 5.0 gram-positive +RYEWFAHXJRAMEP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2NC(c2ccco2)S3)o1 chembl_34 5.0 5.0 gram-positive +HWWFQQWKJBDMBD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2NC(c2ccc([N+](=O)[O-])o2)S3)o1 chembl_34 5.0 5.0 gram-positive +MNIADELHASPTBL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2NC(c2cccs2)S3)o1 chembl_34 5.0 4.0 gram-positive +IPKFXTHAWSDUKJ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2NC(c2ccc([N+](=O)[O-])s2)S3)o1 chembl_34 5.0 4.0 gram-positive +LQCZQAQJVDWFRH-UHFFFAOYSA-N CCNc1nn2c(-c3ccc([N+](=O)[O-])o3)nnc2s1 chembl_34 5.0 5.0 gram-positive +DZXDVCJBTOOOPU-UHFFFAOYSA-N CCCCNc1nn2c(-c3ccc([N+](=O)[O-])o3)nnc2s1 chembl_34 5.0 5.0 gram-positive +WVWRXTCLORLIJO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3sc(Nc4ccccc4)nn23)o1 chembl_34 5.0 4.0 gram-positive +VKZLHQIYZUVFTN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3sc(Nc4ccc(F)cc4)nn23)o1 chembl_34 5.0 5.0 gram-positive +BHFZKBWXDVWDRN-UHFFFAOYSA-N CCc1ccc(Nc2nn3c(-c4ccc([N+](=O)[O-])o4)nnc3s2)cc1 chembl_34 5.0 5.0 gram-positive +PXWKQBDGFSYFAY-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)o1 chembl_34 4.0 4.0 gram-positive +TUMGZLZMCMFCTD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)o1 chembl_34 5.0 5.0 gram-positive +BRNQAWKQRPRATH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)o1 chembl_34 5.0 5.0 gram-positive +IJCPPXCPUDRZRO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc([N+](=O)[O-])o3)SC2)cc1 chembl_34 4.0 5.0 gram-negative +QRMRXXDQSPPUCZ-UHFFFAOYSA-N COc1ccc(C2=Nn3c(nnc3-c3ccc([N+](=O)[O-])o3)SC2)cc1 chembl_34 4.0 5.0 gram-negative +DBEKRAJNZGHPFO-SMDHAYCWSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4)cc3)C2=O)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZGUUUEGTHVMKOB-WFWALWOCSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4Cl)cc3)C2=O)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MILARBNNTANSCX-WFWALWOCSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4Br)cc3)C2=O)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YHMQJOQFMCGDKZ-YQQIJQLDSA-N COc1ccccc1C(=O)/C=C/c1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QXMVRVDQRPUROO-WBSMNGCKSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4cccc(O)c4)cc3)C2=O)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YAPRMKADBQNIID-UVMMSNCQSA-N CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +NEHHURPUPJNLGI-DODOAAEWSA-N CC(C)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +CHLZIHVFMOIURS-YTWZBVJHSA-N CC(C)(CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +WMSQMMDUKUZJPN-VKLQCPJTSA-N CC(CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +ADZOTFYSWVYEPC-VKLQCPJTSA-N CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +BIKIRPVUUGDWGK-DODOAAEWSA-N CC(C)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +RVQVNGFQFJXOHP-UVMMSNCQSA-N CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +ZLNRJYOJFWYYHD-QGRQJHSQSA-N CCC(CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +JSHFRCFGKMZDTO-PGNHVRFOSA-N CC(CO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +LZWJEYXMDRAUCU-YTWZBVJHSA-N CC(C)(CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O chembl_34 8.0 [] [] ['Alkaloids'] fungi +KOVQFBXHALKBQU-VKLQCPJTSA-N CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +RJSSAIYMGIJTRN-OCZFFWILSA-N O=c1n(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)cnn1Cc1ccccc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +BREVFVBGGIIOIU-UVMMSNCQSA-N O=c1n(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)cnn1CCCO chembl_34 7.0 [] [] ['Alkaloids'] fungi +QJNOVRGZRHBELX-UCGGBYDDSA-N O=c1n(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)cnn1CCO chembl_34 8.0 [] [] ['Alkaloids'] fungi +IXINOGDJHGRQCM-VKLQCPJTSA-N CC(CCO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O chembl_34 5.5 [] [] ['Alkaloids'] fungi +NCPZWDWVRPRMJS-VKLQCPJTSA-N CC(CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +FKBXOLXCDAOGID-PGNHVRFOSA-N CC(CO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O chembl_34 6.5 [] [] ['Alkaloids'] fungi +WTZGXYGZXSUMKU-NLKJQVANSA-N COC1CCCCCCCCC[C@@H](C)NC(=O)/C=C/C1=O chembl_34, spark 6.0 5.25 [] [] [] gram-positive +VWBAHVJVANDEIL-LJDIEGPPSA-N CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C(S(=O)(=O)c2ccccc2)CC1=O chembl_34, spark 6.0 4.5 [] [] [] gram-positive +KWOCEXGEXNPJHY-CNYCQXTOSA-N C[C@@H]1CCCCCCCCC[C@H](O)C(=O)CC(SCC(F)(F)F)C(=O)O1 chembl_34, spark 5.0 4.5 ['Lactones'] ['Fatty esters'] ['Fatty acids'] gram-positive +VYIQZGUCEDELGZ-SQHUISNBSA-N CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C2OC2C1=O chembl_34, spark 4.0 4.0 ['Lactones'] ['Fatty esters'] ['Fatty acids'] gram-positive +JKRWNYNYPTVETN-XTZCOPOCSA-N Cc1nc2c([nH]1)CCCCCCCCC[C@@H](C)OC(=O)/C=C/2 chembl_34, spark 4.0 4.5 [] [] [] gram-negative +DKDFGCPSHOZKHJ-JIXSRCLSSA-N CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O chembl_34, spark 6.0 4.25 ['Lactones'] ['Fatty esters'] ['Fatty acids'] gram-positive +YUIONDVVRIQXHN-DJFLKLCTSA-N CC(=O)O[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O chembl_34, spark 6.0 4.25 [] [] ['Fatty acids'] gram-positive +RCRUIACHYDRBJM-WLDGIZNKSA-N C[C@@H]1CCCCCCCCC[C@H](O)C(=O)/C=C/C(=O)O1 chembl_34, spark 6.0 4.75 ['Lactones'] ['Fatty esters'] ['Fatty acids'] gram-positive +QAGOMRPVOSMIGP-XOTJBQCQSA-N C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)CC(N2CCN(C)CC2)C(=O)O1 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +CAOCHWFVLJETKN-SADTYBKJSA-N C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1 chembl_34, spark 5.0 4.5 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +LPLAACNLNHQITO-CQMOJKFWSA-N C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)/C=C/C(=O)O1 chembl_34, spark 6.0 4.5 [] [] ['Polyketides'] gram-positive +ACFUHZUKEFYVFX-MJGOQNOKSA-N C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)c2[nH]ncc2C(=O)O1 chembl_34, spark 4.0 4.5 [] [] ['Polyketides'] gram-negative +GEKUXTCJYNJEIY-ZBFHGGJFSA-N CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)CCC1=O chembl_34, spark 4.0 ['Lactones'] ['Fatty esters'] ['Fatty acids'] gram-negative +SDISEYVTWQNHCA-LJDIEGPPSA-N CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C(Sc2ccccc2)CC1=O chembl_34, spark 6.0 5.0 [] [] [] gram-positive +VWKBJZOHPWJWAX-UHFFFAOYSA-N Cl.Nc1ncc(Cc2ccccc2)n1Cc1ccccc1 chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YGJUDUYSBHFOMP-UHFFFAOYSA-N Cl.Nc1ncc(Cc2ccccc2)n1CCCc1ccccc1 chembl_34 4.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +QBXMPXIZRRORQO-UHFFFAOYSA-N CCCCCn1c(Cc2ccccc2)cnc1N.Cl chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +KABYWTGPFLDALT-UHFFFAOYSA-N CCCCCCCCn1c(Cc2ccccc2)cnc1N.Cl chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YNZSKCQFDZLIEE-UHFFFAOYSA-N Cl.Nc1ncc(-c2ccccc2)n1Cc1ccccc1 chembl_34 5.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +WKMQDUUPFLUYLI-UHFFFAOYSA-N Cl.Nc1ncc(-c2ccccc2)n1CCCc1ccccc1 chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ZKFWTXKIFQPQQA-UHFFFAOYSA-N CCCCCn1c(-c2ccccc2)cnc1N.Cl chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +HNUOHLGPWYEFIY-UHFFFAOYSA-N CCCCCCCCn1c(-c2ccccc2)cnc1N.Cl chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +VFRMPABTQVTPSY-UHFFFAOYSA-N CC(C)Cc1cnc(N)n1Cc1ccccc1.Cl chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +PXROCGSFYUXJKI-UHFFFAOYSA-N CC(C)Cc1cnc(N)n1CCCc1ccccc1.Cl chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +FMPJSNYPOCTYFI-UHFFFAOYSA-N CCCCCn1c(CC(C)C)cnc1N.Cl chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +UKWIULHSVFKLLL-UHFFFAOYSA-N CCCCCCCCn1c(CC(C)C)cnc1N.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LLQBSQDQAWVALY-UHFFFAOYSA-N CCCCCCc1cnc(N)n1Cc1ccccc1.Cl chembl_34 5.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ARBCTYBBCIYATH-UHFFFAOYSA-N CCCCCCc1cnc(N)n1CCCc1ccccc1.Cl chembl_34 5.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +VFZNPADMSHMDJY-UHFFFAOYSA-N CCCCCCc1cnc(N)n1CCCCC.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PZLRKHGEBVQDGU-UHFFFAOYSA-N CCCCCCCCn1c(CCCCCC)cnc1N.Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MMLOVXIBEKKVJJ-UHFFFAOYSA-N Cl.Nc1ncc(CCCCNC(=O)OCc2ccccc2)n1Cc1ccccc1 chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YKYXTDUSOGOKIH-UHFFFAOYSA-N Cl.Nc1ncc(CCCCNC(=O)OCc2ccccc2)n1CCCc1ccccc1 chembl_34 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +LQCSPOHVFWPCAY-UHFFFAOYSA-N CCCCCn1c(CCCCNC(=O)OCc2ccccc2)cnc1N.Cl chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +XYCMQCMDYPZCIB-UHFFFAOYSA-N CCCCCCCCn1c(CCCCNC(=O)OCc2ccccc2)cnc1N.Cl chembl_34 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +XHCGGZJLMJYEDY-UHFFFAOYSA-N CCCCCCCCCCn1c(CCCCCC)cnc1N.Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MRRPHYRBFOTNTG-UHFFFAOYSA-N CCCCCCCCCCCCn1c(CCCCCC)cnc1N.Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OEHRLBDRTYCNHM-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccccc2F)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +JHTIJMPFOQXOMD-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccccc2Cl)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +SKSDNJIQXOOLNB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZINWKMWRDNEABR-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +OXDJFQRPOQMJRA-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VYJNFBDEFSXFQX-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccccc2OC(F)(F)F)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GENNWWOGAPBUJB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +ILGMZXDFQAMWCP-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +YLJXVEYHCWPYIA-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.5 4.0 gram-negative +BOSSDDLXWGLLQD-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2c(C)cccc2F)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +DIQWKLYWGNKXBD-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2c(F)cccc2C(F)(F)F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KRLYQPLSJNEGOA-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AGDKAUYFGPEOIQ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(N)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +PTQMNQJOAHCTPO-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2c(C)cccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DYTJJCOYNFJJOL-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2c(Cl)cccc2C(F)(F)F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XEYIMLQAXDYZSP-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2c(F)cccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SUPSLUHIHZTHLX-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XRXVXTXSQDPSQD-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +HBRXCEFLDPQJOR-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +CIWLCDXZZVYGQS-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(F)c(C)c2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RYLCUNCELZSHEO-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +XULWSXQKASPRHZ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +TZEGMMKAZMIGEF-UHFFFAOYSA-N CCCCc1ccc(NC(=O)Nc2ccc(C3NC(=S)NC(C)=C3C(=O)OCC)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SVJMXXOFWBJHRJ-UHFFFAOYSA-N COc1cc(O)c(C)c(-c2cc3c(O)cc(OC)cc3o2)c1 chembl_34 5.0 4.0 5.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LVVYOWMHRJEABT-UHFFFAOYSA-N COc1cc(OC)c(C)c(-c2cc3c(O)cc(OC)cc3o2)c1 chembl_34 4.5 4.0 5.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YGZZMWPIMILKPS-UHFFFAOYSA-N COc1cc(O)c2cc(-c3cc(OC)c(C)c(OC)c3C)oc2c1 chembl_34 5.0 4.0 5.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZYBRLEOSJYMHRY-PXSVRMOTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C(C)C)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BQCNVLQYPVONID-PXSVRMOTSA-N CCCn1cc(C(=O)O)c(=O)c2cc(NCCOCCOCCC(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)c(Cl)cc21 chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NDOGITLQMKRGQK-BONXBWEMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(CC)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GDRYTJCUQIGWRV-ZMJKTRBESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CQRMKPAHKZFAHN-MCMKAUFWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SLWDMHNLJJUBDS-GWCUASPHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOc3ccc4c(c3)c(=O)c(C(=O)OCC(C)=O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FNORKQFTYWPUSK-PSURUMIDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOc3ccc4c(c3)c(=O)c(C(=O)OC(C)C)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +IINQHCDOAVKGDZ-XJHDUBIXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOc3cc4c(=O)c(C(=O)OCOC(=O)C(C)(C)C)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CNFMMLKABWVSLP-SIRRRKAPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOc3cc4c(=O)c(C(=O)OC(C)C)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FJLUEEBRGGJLKB-CKAOXKFUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCNc3ccc4c(c3)c(=O)c(C(=O)OCCN3CCCCC3)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CRGNSVDKHUZVHX-LSAOEREDSA-N CCC(=O)CNC(=O)COC(=O)c1cn(C2CC2)c2ccc(NCCOCCC(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)cc2c1=O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SWMVRLMCJQRMJS-PSURUMIDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCNc3ccc4c(c3)c(=O)c(C(=O)OC(C)C)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NMDQCCUZIWMDHK-PSURUMIDSA-N CCCOC(=O)c1cn(C2CC2)c2ccc(NCCOCCC(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)cc2c1=O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GBCHFTFBEPLELD-DOOSEABWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCNc3cc4c(=O)c(C(=O)OCCN5CCCC5)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WHWNEGCRKLWHMN-HCPADKMDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCNc3cc4c(=O)c(C(=O)OCOC(=O)C(C)(C)C)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TWXFQXGKXXYFON-PDHHENSISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCNc3cc4c(=O)c(C(=O)OCOCCOC)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VJZFDNMITLYQNH-SHMXVZFXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCNc3cc4c(=O)c(C(=O)OC(C)C)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CZRPCCIBWNUSBA-SHMXVZFXSA-N CCCOC(=O)c1cn(C2CC2)c2cc(Cl)c(NCCOCCC(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@@]3(C)OC)cc2c1=O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZKMHZORICKOBDP-PXSVRMOTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OQJUBAGSJIFYGS-PSXGWKMTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RICNVAYUDVIUOB-GQFZTQFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KVDQDRJIDTZYKG-GQFZTQFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCNc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GDWZHKUZAQTAST-JSGMXAAPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OQSSRGIHNKMGNU-SAPNQHFASA-N Nc1nc2c(c(-c3ccccc3)n1)CCC/C2=C\c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QUKQVTWOGMRTHT-NTCAYCPXSA-N Nc1nc2c(c(-c3ccc(F)cc3)n1)CCC/C2=C\c1ccc(F)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BHDKXNMJOUEKDL-NTCAYCPXSA-N Nc1nc2c(c(-c3ccc(Br)cc3)n1)CCC/C2=C\c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SYPWPIDHMVNTCK-RELWKKBWSA-N Nc1nc2c(c(-c3cccc4ccccc34)n1)CCC/C2=C\c1cccc2ccccc12 chembl_34 5.0 [] [] [] acid-fast +JKHCVEYFQQUFOO-JJIBRWJFSA-N Nc1nc2c(c(-c3ccc4ccccc4c3)n1)CCC/C2=C\c1ccc2ccccc2c1 chembl_34 5.0 [] [] [] acid-fast +AFIUYNQVUPEWNU-GHRIWEEISA-N COc1ccc(/C=C2\CCCCc3c2nc(N)nc3-c2ccc(OC)c(OC)c2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SGPFUGIYQCQPCE-XIEYBQDHSA-N Nc1nc2c(c(-c3ccc4ccccc4c3)n1)CCCC/C2=C\c1ccc2ccccc2c1 chembl_34 6.0 [] [] [] acid-fast +JKRYRPKUCCBKEH-AATRIKPKSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccs1 chembl_34, spark 4.0 4.0 gram-positive +NQSBNNDPVKPZBU-CSKARUKUSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc2ccccc2c1 chembl_34, spark 4.0 4.0 gram-positive +LFAMAZNGBGZHCL-ZHACJKMWSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccc2ccccc12 chembl_34, spark 4.5 4.25 gram-positive +UQQHDCSTTPFQHE-GQCTYLIASA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Cl)cc1Cl chembl_34, spark 5.0 5.25 gram-negative +QLSWUAOJVACSMY-JXMROGBWSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(N(C)C)cc1 chembl_34, spark 5.0 5.0 gram-positive +CKCCYKSNUXDCHG-JLHYYAGUSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 chembl_34, spark 5.5 5.25 gram-positive +HTSCERKQDUXGIR-JLHYYAGUSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(-c2ccccc2)cc1 chembl_34, spark 5.5 6.0 gram-negative +VARSGERYRPDNCH-RMKNXTFCSA-N COc1ccc(/C=C/C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1 chembl_34, spark 4.0 gram-positive +WSLATOYWBPWNIP-VMPITWQZSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Br)cc1 chembl_34, spark 6.0 5.0 gram-positive +DKJHCSYUXNYSHV-VMPITWQZSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 gram-positive +GGOWRLOWQBUTAE-VMPITWQZSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(F)cc1 chembl_34, spark 4.0 4.0 gram-positive +FTDOPOVRDGPMBX-VOTSOKGWSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccc(Br)c1 chembl_34, spark 5.0 5.0 gram-positive +TXVZITSWQZSBTC-VOTSOKGWSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1cccc(F)c1 chembl_34, spark 5.0 6.0 gram-negative +FPLPRVFRCPUAKB-BQYQJAHWSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccccc1Br chembl_34, spark 4.5 5.0 gram-negative +MLDQZXASEOHGDZ-BQYQJAHWSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccccc1Cl chembl_34, spark 4.0 4.75 gram-negative +CNZCTBKBEXMYGJ-CMDGGOBGSA-N Cc1ccc(/C=C/C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1 chembl_34, spark 4.0 gram-negative +QGVGHNDNFWYXPF-UHFFFAOYSA-N CC(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1-c1c(C)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 gram-positive +UVZNWJZAIPIZBK-UHFFFAOYSA-N Cc1c(-n2c(-c3ccccc3)c(-c3ccccc3)c3c(=O)[nH]cnc32)n(C)n(-c2ccccc2)c1=O chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TYFIGGVIEBHRKZ-UHFFFAOYSA-N Cc1c(-n2c(-c3ccccc3)c(-c3ccccc3)c3c(=N)[nH]cnc32)n(C)n(-c2ccccc2)c1=O chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +MDWGLOSEAYWKGU-UHFFFAOYSA-N CCSc1c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(OC)c2n1C1CC1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +FUNGBOLAQYFHTK-UHFFFAOYSA-N CC1Sc2cc(=O)c3cc(F)c(N4CCNCC4)cc3n21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +OULQTEYVKYNDBD-BLLLJJGKSA-N COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)ccn(C3CC3)c12 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +GAXOPHGVZYUIFJ-UHFFFAOYSA-N CCSc1cc(=O)c2cc(F)c(N3CCNCC3)c(OC)c2n1C1CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OIZLEQAYIOEKIO-SUMWQHHRSA-N CCSc1cc(=O)c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(OC)c2n1C1CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VKGWXVWZQFDWLR-KBXCAEBGSA-N COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)cc(SC(C)C)n(C3CC3)c12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +XQPIGUGPMAIGBI-BLLLJJGKSA-N CCSc1c(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H]4CCCN[C@@H]4C3)c(OC)c2n1C1CC1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IABIWNGVSCWPQN-UHFFFAOYSA-N Cc1ccc(-c2cc(C)nn2-c2cc3nc(C)cc(-c4ccc(C)cc4)n3n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OOQLEKIWIWEKJA-UHFFFAOYSA-N Cc1cc(-c2ccccc2)n2nc(-n3nc(C)cc3-c3ccccc3)cc2n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FFUJFKPPRIIHIH-UHFFFAOYSA-N Cc1cc(-c2ccc(Cl)cc2)n2nc(-n3nc(C)cc3-c3ccc(Cl)cc3)cc2n1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +BIMNKYILYMKUFB-UHFFFAOYSA-N Cc1cc(C2CC2)n2nc(-n3nc(C)cc3C3CC3)cc2n1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BJFZJSOSNBCIEB-UHFFFAOYSA-N Cc1cc(C)n2nc(-n3nc(C)cc3C)cc2n1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MLMJNQOBKBADOH-UHFFFAOYSA-N Cc1cc(-c2cccs2)n2nc(-n3nc(C)cc3-c3cccs3)cc2n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QWIHJIQXNOWSHR-MIWIPQMRSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C\C(=O)NC2=C(C)C(=O)c3c(c(O)c(C)c4c3[C@H](O)[C@](C)(O/C=C/[C@H](O)[C@H]1C)O4)C2=O chembl_34, spark 7.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +AQAZZOWYZBRDPF-ZCWQVNEYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC1=O)[C@@H](O)[C@@H]2O chembl_34, spark 4.5 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TVEMEXRBRPFBIR-UFSYGPSXSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC1=O)[C@@H](OCc1ccccc1)[C@@H]2O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VSVDSRUWFDAOLW-QTKPXIEASA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC1=O)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1 chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AQAZZOWYZBRDPF-DRZLPXKVSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC1=O)[C@@H](O)[C@@H]2O chembl_34, spark 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TVEMEXRBRPFBIR-DDVXPEBFSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC1=O)[C@@H](OCc1ccccc1)[C@@H]2O chembl_34, spark 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VSVDSRUWFDAOLW-RQFXAGEFSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC1=O)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1 chembl_34, spark 5.0 4.75 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TUNQREUTQZFFOM-XZWWTDGOSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC1=O chembl_34, spark 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MKZJSHKKQNTNKQ-HSTKQUKGSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCCN)NC1=O chembl_34, spark 4.5 4.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LMFWMDRALYGQES-SRXIBPRUSA-N C=C/C=C(\C)CC[C@@H](O)C[C@H](O)CC(=O)OC chembl_34 4.0 4.0 4.0 ['Hydroxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +UFMCBVUOEQAWAI-LTJOXERKSA-N C=C/C=C(\C)CC[C@@H]1C[C@H](O)CC(=O)O1 chembl_34 4.0 4.0 4.0 ['Lactones'] ['Fatty esters'] ['Fatty acids'] fungi +LWHVEMXRYKVHKX-HKSGNEMOSA-N C[C@@H](O)CCC/C=C/C=C/[C@@H](O)CC(=O)O chembl_34 4.0 4.0 4.0 ['Hydroxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +BUNUAXLBBKVLBE-WMCYJUNYSA-N C[C@@H](O)CCC/C=C/C=C/C(=O)O chembl_34 4.0 4.0 4.0 ['Hydroxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +LXWVSICUFJXLCV-UXHICEINSA-N CCCCOc1ccc2cc(S(=O)(=O)N[C@H]3CCCC[C@H]3C(=O)O)ccc2c1 chembl_34 4.0 [] [] [] gram-positive +LXWVSICUFJXLCV-WOJBJXKFSA-N CCCCOc1ccc2cc(S(=O)(=O)N[C@@H]3CCCC[C@H]3C(=O)O)ccc2c1 chembl_34 4.0 [] [] [] gram-positive +ZAJDNFYQKMWEGW-UHFFFAOYSA-N CCCCOc1ccc2cc(S(=O)(=O)NC3CCC(C(=O)O)CC3C(=O)O)ccc2c1 chembl_34 4.0 [] [] [] gram-positive +JKCQWKMKQCHWNO-UHFFFAOYSA-N CCCCOc1ccc2cc(S(=O)(=O)Nc3ccc(CC(=O)O)cc3)ccc2c1 chembl_34 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NGKXWNZEQDFBEP-UHFFFAOYSA-N CCCCOc1ccc2cc(S(=O)(=O)Nc3ccc(O)cc3C(=O)O)ccc2c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RSDSOZLUWDHKEP-VWNXMTODSA-N N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H]4CCCC[C@H]4C(=O)O)ccc3c2)c(F)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ROCWDWODLHSTDO-UHFFFAOYSA-N N#Cc1ccc(COc2ccc3cc(S(=O)(=O)Nc4ccc(CC(=O)O)cc4)ccc3c2)c(F)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ASKDEEXPEPTGRH-MTUWWDDJSA-N CCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QAHUKEDKLUUKAN-JBBOGOJTSA-N CCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.5 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SQDLBSNXNSVMLB-GMICIFPUSA-N CCCCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 5.5 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PSYBFQOFAGCCIJ-WPUSZCOLSA-N C[C@@H]1NC(=O)[C@@H](N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DRBOOHIWDRCCOL-PKXCJALWSA-N C[C@@H]1NC(=O)[C@@H](N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)c2ccc(-c3ccccc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TZEMGWRAIAEAEQ-LFBNHSTRSA-N CCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1 chembl_34 4.5 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BDWGLGDOGYJBIL-WUHIXZGISA-N CCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1 chembl_34 5.5 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NKPKKYSAQDTTSZ-KPAAZFCDSA-N CCCCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1 chembl_34 4.5 6.0 ['Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IOOXUEBNLADPMA-QWNPNXLGSA-N CCCCCCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1 chembl_34 5.0 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XGCHQEYNSUBPGY-QBIOKOEASA-N CCCCCCc1ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc3ccc(O)c(c3)-c3cc2ccc3O)cc1 chembl_34 4.5 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ULVONMGTBRECHS-JULKSYDSSA-N CCCCCCCCc1ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc3ccc(O)c(c3)-c3cc2ccc3O)cc1 chembl_34 5.5 4.5 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DYHQOEIAJFAYPD-HUBTVUNISA-N CCCCCCCCCCc1ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc3ccc(O)c(c3)-c3cc2ccc3O)cc1 chembl_34 5.0 5.5 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KTJDDYOMHIXFQS-SRMIFUHSSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZPKFRNUGHJUPEI-MMALQPFQSA-N CCCCCCCCCCCCCCCC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ITHAEMHBNUIRSU-XAEHAFPKSA-N CCCCCCCCCCCCCCC(C)C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CWDWRCWWASNTFY-BUJXHWGHSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@@H](CO)C(=O)NCC(C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QOZJMLPTJHOOCG-BRSRTRQFSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@@H](CO)C(=O)NCCC(C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LLKIKQFQGCCFEN-ORYXHYLXSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@@H](CO)CC(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WTBJXLTZBRQLFH-FBUVTYSXSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@@H](CO)CCC(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HJPQHJZSYCBBPR-JYVNNFGRSA-N CCCCCCCCCCCCCCCCN(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YFSXYWAZCKMYJN-JBBOGOJTSA-N CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SHIKXKJXWQEZOU-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SZEAVGFUQWYCHB-UHFFFAOYSA-N CCN(CC)CCOc1cc(-c2ccc(OCCN3CCCCC3)cc2)nc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UCWMNGBEQGZJKF-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3ccccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AHOUBRCZNHFOSL-YOEHRIQHSA-N Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +POMNLLMFQAUZRE-UHFFFAOYSA-N Cc1ccc(C2CC(c3ccc4[nH]c5c(c4c3)CCCC5)=NN2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ALPCHFMDCXSHBE-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc4[nH]c5c(c4c3)CCCC5)=NN2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WGWVQAAZBIYMLC-UHFFFAOYSA-N CC1CC(c2ccc3[nH]c4c(c3c2)CCCC4)=NN1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AODBVRDJVGCMRP-ZRDIBKRKSA-N C(=C/C1CC(c2ccc3[nH]c4c(c3c2)CCCC4)=NN1)\c1ccccc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VPYNHRKLYQWUEA-UHFFFAOYSA-N Oc1ccc(C2CC(c3ccc4[nH]c5c(c4c3)CCCC5)=NN2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PYEGVOIFSLPTBA-UHFFFAOYSA-N Oc1ccccc1C1CC(c2ccc3[nH]c4c(c3c2)CCCC4)=NN1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KJNGJOQTPUZDBL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2CC(c3ccc4[nH]c5c(c4c3)CCCC5)=NN2)cc1 chembl_34 5.0 acid-fast +CBJMFRKVUQRZMQ-UHFFFAOYSA-N Clc1ccc(C2CC(c3ccc4[nH]c5c(c4c3)CCCC5)=NN2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HWWHKICIRJKDOX-UHFFFAOYSA-N Clc1cccc(C2CC(c3ccc4[nH]c5c(c4c3)CCCC5)=NN2)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NEBRHWAKJHWZMO-UHFFFAOYSA-N Clc1ccccc1C1CC(c2ccc3[nH]c4c(c3c2)CCCC4)=NN1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WACNQPAQAZGOQN-UHFFFAOYSA-N c1ccc(C2CC(c3ccc4[nH]c5c(c4c3)CCCC5)=NN2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GMFKDKZZMAPRGJ-GLERVACHSA-N C=C1NC(=O)[C@H]2CSC(=N2)c2csc(n2)-c2ccc3c(n2)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)/C(=C/C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(NC(=O)/C(=C/C)NC(=O)C2CSC(=N2)[C@H](CC(N)=O)NC3=O)SC[C@@H](C(=O)O)NC(=O)[C@H]2CSC(=N2)c2csc(n2)-c2csc1n2 chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ZVOYWSKEBVVLGW-ZDCRTTOTSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1 chembl_34 5.0 6.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZVOYWSKEBVVLGW-WRVRXEDSSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1 chembl_34, spark 6.0 5.75 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZVOYWSKEBVVLGW-CEUYOYMZSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1 chembl_34 6.0 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZVOYWSKEBVVLGW-WIHCDAFUSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1 chembl_34, spark 6.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZVOYWSKEBVVLGW-XFCANUNOSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1 chembl_34, spark 6.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZVOYWSKEBVVLGW-SLGZMBILSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1 chembl_34 6.0 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZVOYWSKEBVVLGW-DSPMFFIESA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1 chembl_34, spark 6.0 4.75 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZVOYWSKEBVVLGW-XKKJXBDVSA-N CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(C(C)(C)C)c(C[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)c2c1 chembl_34 5.0 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XDFGEPQMYRDKNK-UHFFFAOYSA-N CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZGJVAACMPRWZDD-UHFFFAOYSA-N CCOC(=O)C1=C(C)N(c2ccccc2C)C(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 6.0 [] [] [] acid-fast +FTACFQYDEKMQGX-UHFFFAOYSA-N CCOC(=O)C1=C(C)N(c2cccc(C)c2)C(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JMHDSKUKLCMUBY-UHFFFAOYSA-N CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 4.0 [] [] [] acid-fast +ZVOAGRVOOAGOQJ-UHFFFAOYSA-N CCOC(=O)C1=C(C)N(c2ccccc2Cl)C(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +BTFMSCYWNGWDMY-UHFFFAOYSA-N CCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 6.0 [] [] [] acid-fast +DBSONLBUTZDTGT-UHFFFAOYSA-N CC(=O)C1=C(C)N(c2ccccc2C)C(C)=C(C(C)=O)C1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YIEZVZDSVQAOIJ-UHFFFAOYSA-N CC(=O)C1=C(C)N(c2cccc(C)c2)C(C)=C(C(C)=O)C1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MUGYGAQKMRBEQJ-VNINRLMRSA-N CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12.C[N+](C)=C(N)N chembl_34 5.0 4.0 gram-positive +LCLILMARVYROOR-VNINRLMRSA-M CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12.[Na+] chembl_34 5.0 4.5 gram-positive +FBBXOWQBMFRXRO-MEVHTVKHSA-N CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C)CCC/C(C)=C/Cc1cc(O)ccc1O chembl_34 5.0 5.0 [] ['Meroterpenoids'] ['Terpenoids'] gram-positive +AWFRDBFYOVFNAL-XZBXZNDTSA-M CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/CCC(CCCc1ccoc1)COS(=O)(=O)[O-].[Na+] chembl_34 5.0 5.0 gram-positive +HYHJXJZKQSIEPS-CZTBGZCOSA-N C[C@@H]1Cc2c(c(O)c3c(=O)cc4oc5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c6c(=O)c7c8c(c56)c4c3c2O[C@@]8(O)[C@@H](C)O[C@@H]7C)[C@@H](C)O1 chembl_34 5.0 ['Bisnaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +FGWXTZGZPLKOKM-UHFFFAOYSA-N CCOc1ccc(C(=O)N(CC)CC)cc1-c1cc2nc(N)nc(N)c2cc1C chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +DYQBRXOQGFCHCN-UHFFFAOYSA-N CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VQOBXMVKFHMZJP-UHFFFAOYSA-N Nc1nc(N)c2ccc(-c3ccccc3)cc2n1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RHPGXKNMHAITAC-UHFFFAOYSA-N Cc1cc2c(N)nc(N)nc2cc1-c1ccccc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +VDZFKJHFXFCADG-UHFFFAOYSA-N Nc1ccc(-c2ccc3c(N)nc(N)nc3c2)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +OYIKUBCUDZBNAM-UHFFFAOYSA-N Cc1cc2c(N)nc(N)nc2cc1-c1ccc(N)cc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +NNGNWTVCPVJZTD-UHFFFAOYSA-N CS(=O)(=O)c1ccc(-c2ccc3c(N)nc(N)nc3c2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HFWXNEFGEGPRCI-UHFFFAOYSA-N Cc1cc2c(N)nc(N)nc2cc1-c1ccc(S(C)(=O)=O)cc1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +GZWYCJUKEDOCPW-UHFFFAOYSA-N COc1ccccc1-c1ccc2c(N)nc(N)nc2c1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +UGJMRAQTQALEME-UHFFFAOYSA-N COc1ccc(-c2cc3nc(N)nc(N)c3cc2C)cc1OC chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +COSWOOIXZCPISM-UHFFFAOYSA-N COc1ccc(OC)c(-c2cc3nc(N)nc(N)c3cc2C)c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VHYYHLWFOUDYCI-UHFFFAOYSA-N Cc1ccccc1-c1cc2nc(N)nc(N)c2cc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AVUIUMWUDWCQNC-UHFFFAOYSA-N CCc1ccccc1-c1cc2nc(N)nc(N)c2cc1C chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +YUQSMDFWZIVXAK-UHFFFAOYSA-N CCOc1ccccc1-c1ccc2c(N)nc(N)nc2c1 chembl_34 5.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XDUKCBYHRBOIIW-UHFFFAOYSA-N Cc1cc2c(N)nc(N)nc2cc1-c1ccccc1C(C)C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BGVUMMFSZABYHW-UHFFFAOYSA-N CC(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OCMSAMCSELNFPL-UHFFFAOYSA-N CC(=O)c1cccc(-c2cc3nc(N)nc(N)c3cc2C)c1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +BDVALXKNVWZHIQ-UHFFFAOYSA-N CCOc1ccc(C=O)cc1-c1cc2nc(N)nc(N)c2cc1C chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +CDDUFXDZAGJSTL-UHFFFAOYSA-N CCOc1ccc(Cl)cc1-c1cc2nc(N)nc(N)c2cc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JBQLSAAGUSPRCE-UHFFFAOYSA-N CCOc1ccc(C)cc1-c1cc2nc(N)nc(N)c2cc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +YCEDXTDKSNASDG-UHFFFAOYSA-N CCOc1ccc(Br)cc1-c1cc2nc(N)nc(N)c2cc1C chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PMYSHQIRGNMQPJ-UHFFFAOYSA-N CCOc1ccc2[nH]ccc2c1-c1cc2nc(N)nc(N)c2cc1C chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +MDSKHVBXATUZID-UHFFFAOYSA-N CCOc1ccc(-c2cccnc2)cc1-c1ccc2c(N)nc(N)nc2c1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KBZJKRXRDPRBNM-UHFFFAOYSA-N CCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1-c1ccc2c(N)nc(N)nc2c1 chembl_34 6.0 4.5 [] [] [] gram-positive +UDPPOZBQTDDKEU-UHFFFAOYSA-N O=Cc1cc2ccccc2nc1Oc1ccccc1 chembl_34, spark 3.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VBQXHCSHONVHAE-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(Cl)cc3)c(C=O)cc2c1 chembl_34, spark 4.0 4.0 [] [] [] gram-negative +HPBRNFDALFNDKA-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(Cl)cc3)c(C3C(CC#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2c1 chembl_34, spark 4.0 4.0 gram-negative +VKMFJAVAGSMZBP-ROUUACIJSA-N CCCCCCCC[C@]1(OC)O[C@H](OC)c2c(O)cccc21 chembl_34 5.0 ['Aromatic polyketides with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +VKMFJAVAGSMZBP-MSOLQXFVSA-N CCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc21 chembl_34 4.5 ['Aromatic polyketides with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GICKTUQFXCPPNY-UHFFFAOYSA-N CCN(CC)Cc1cc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)ccc1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HIOFSCQIOULIOU-UHFFFAOYSA-N COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCCC4)c3)c2c1 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UMHIZUSDRRRZIC-UHFFFAOYSA-N COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1.[I-] chembl_34 4.0 4.5 gram-negative +FCYDLHSTLJWDAF-UHFFFAOYSA-M COc1ccc2c(c1)c1c(C)c3c[n+](C)ccc3c(C)c1n2C.[I-] chembl_34 5.0 5.0 gram-positive +YNZAJSGICHACDH-UHFFFAOYSA-N CC(=O)[O-].COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1 chembl_34 4.0 4.5 gram-negative +WZQGNFFKNNTZGM-UHFFFAOYSA-N COc1cc2c(cc1CN(C)C)[nH]c1c3ccc(Cl)cc3ncc21 chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LLEAEDYSPVHUEP-UHFFFAOYSA-N CCN(CC)Cc1cc2[nH]c3c4ccc(Cl)cc4ncc3c2cc1OC chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZTWUDDGLIDXSE-UHFFFAOYSA-N Cc1c2ccncc2c(C)c2c1[nH]c1ccc(O)cc12 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IEBAEDRKJIAQLM-UHFFFAOYSA-N Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccccc12.[I-] chembl_34 5.0 4.5 gram-positive +DLDYJCCAQXAOJR-UHFFFAOYSA-M Cc1c2c[n+](C)ccc2c(C)c2c1c1cc(Br)ccc1n2C.[I-] chembl_34 6.0 5.0 gram-positive +ZTCDNHGBVOTHNT-UHFFFAOYSA-N Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(Br)cc12.[I-] chembl_34 5.0 5.0 gram-positive +ZZUFLNQKOYMXII-UHFFFAOYSA-N COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(C(O)CCN(C)C)cc3)c2c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OSDDZVXUCKZOQA-UHFFFAOYSA-N Cc1c2ccncc2c(C)c2c1[nH]c1ccc(Br)cc12 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQDHITIYIXDZGP-UHFFFAOYSA-N Cc1c2ccncc2c(C)c2c1[nH]c1cc(F)ccc12 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RYFDIKFTDDHJKI-UHFFFAOYSA-N Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1cc(F)ccc12.[I-] chembl_34 5.0 gram-negative +AUTVGSUEDPIEHO-UHFFFAOYSA-N C=CCc1cc(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)cc(CN(CC)CC)c1O chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +RXDZLKUJCJDOBW-UHFFFAOYSA-N COc1cc(NCCCNc2c3ccc(Cl)cc3nc3ccc(OC)cc23)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UIJOZNUTSDIDFJ-UHFFFAOYSA-N CCc1cccc2c1[nH]c1c(C)c3ccncc3c(C)c12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MFQYVKNEIOFMGE-RQZCQDPDSA-N Cc1c(C(=O)N/N=C/c2ccc(Br)s2)nnn1Nc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BJCXERGUVCXSOK-MHWRWJLKSA-N Cc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XZPYKJBHSBCUBH-RQZCQDPDSA-N Cc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccc(Cl)cc1 chembl_34 5.0 [] [] [] acid-fast +NNFLNMGLCXLVNO-RQZCQDPDSA-N Cc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccc(Br)cc1 chembl_34 5.0 [] [] [] acid-fast +PRDJYAVJXLUEHP-RQZCQDPDSA-N Cc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DAJHCCYATKWPBC-CXUHLZMHSA-N Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)nnn1Nc1ccccc1 chembl_34 6.0 acid-fast +AROSONOXXJKQLT-CAOOACKPSA-N Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)nnn1Nc1ccc(Cl)cc1 chembl_34 5.0 acid-fast +SRIFDKUWZADZDK-CAOOACKPSA-N Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)nnn1Nc1ccc(Br)cc1 chembl_34 5.0 acid-fast +TUCJLCQLHZXPOE-CAOOACKPSA-N Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)nnn1Nc1ccc(F)cc1 chembl_34 5.0 acid-fast +KRSLKLUVLMCSNX-REZTVBANSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(Cl)c(Cl)c1 chembl_34 5.0 gram-positive +NYWWBZRFUYZBPF-FBCYGCLPSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 chembl_34 5.0 gram-positive +MVMAAWOCPFLCSB-REZTVBANSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(Cl)cc1Cl chembl_34 5.0 gram-positive +VATCCOKKPZYEEF-OVCLIPMQSA-N O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 gram-positive +RXPJZNUJTIRQRD-UHFFFAOYSA-N O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(F)c1F chembl_34 6.0 5.0 7.0 [] [] ['Terpenoids'] acid-fast +XPXNJKSPAKCNKU-UHFFFAOYSA-N CC(C)CCOc1ccc(NC(=O)Nc2ccc(OCCC(C)C)cc2)cc1 chembl_34 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XFRRLBJRMNUQNL-UHFFFAOYSA-N CCCOCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 4.5 [] [] [] acid-fast +VJDNDXWQHQDWJR-UHFFFAOYSA-N CN(C(=O)N(C)C1C2CC3CC(C2)CC1C3)c1ccc(F)c(F)c1F chembl_34 5.0 4.5 [] [] ['Terpenoids'] gram-negative +YTGULOTXHVCRDO-UHFFFAOYSA-N CN(C(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(F)c(F)c1F chembl_34 5.0 5.0 [] [] [] gram-negative +CIJOXJYHHYLVCE-UHFFFAOYSA-N O=C(Nc1ccc(F)c(F)c1F)OC1C2CC3CC(C2)CC1C3 chembl_34 5.0 4.5 [] [] [] gram-negative +DERCJCAWHUUOFP-UHFFFAOYSA-N Fc1ccc(NC(=S)NC2C3CC4CC(C3)CC2C4)c(F)c1F chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XZTLBORGNXPPKY-UHFFFAOYSA-N CC(CCc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1F chembl_34 4.0 5.0 5.5 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +BLWMUNNMBMWCKD-UHFFFAOYSA-N O=C(Nc1cccc(C(F)(F)F)c1F)NC1CCCCCCC1 chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +BZFIAHLYLROVLQ-UHFFFAOYSA-N O=C(Nc1ccc(F)c(F)c1F)NC1CCCCCCC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-negative +BVLMUEUIQIASQJ-UHFFFAOYSA-N CC1C(NC(=O)Nc2ccc(F)c(F)c2F)CC2CC1C2(C)C chembl_34 6.0 6.0 7.0 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] acid-fast +YFFSKXJHDAMBOY-UHFFFAOYSA-N CCCCCCCNC(=O)Nc1ccc(F)c(F)c1F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-negative +ONBSSNHALHDLOT-UHFFFAOYSA-N CC1(C)C2CCC(CNC(=O)Nc3ccc(F)c(F)c3F)C1C2 chembl_34 6.0 6.5 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] acid-fast +NLNMNNBSWZYUCM-UHFFFAOYSA-N N#Cc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1 chembl_34 5.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +GBQYSPQJAZPOKG-UHFFFAOYSA-N COc1c(N2CCN(CC#N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 5.5 gram-positive +UFDASJCTOAXZCC-UHFFFAOYSA-N COc1c(N2CCN(CCC#N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 5.0 4.5 gram-positive +KFEZZAPQNJGLMN-UHFFFAOYSA-N COC(=O)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JLRRUWHIOZHNPR-UHFFFAOYSA-N COC(=O)CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DJMRPILNNPXOKI-UHFFFAOYSA-N CCOC(=O)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WLPJJLLHECMMDW-UHFFFAOYSA-N CCOC(=O)CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WOTWYVOMNZFFAP-UHFFFAOYSA-N COc1c(N2CCN(CC(C)=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +FOYKTNYCJPAPEN-UHFFFAOYSA-N COc1c(N2CCN(CCC(C)=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +LNYGOVUVJWPCRW-DHRITJCHSA-N CO/N=C(\C)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +ZTXRVQKIAASSQS-VULFUBBASA-N CCO/N=C(\C)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +PTLHZEZSIBKATO-RPPGKUMJSA-N COc1c(N2CCN(C/C(C)=N/NC(N)=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +QWHAGYYOCMTWRG-LGJNPRDNSA-N COc1c(N2CCN(C/C(C)=N/NC(C)=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +AAHOSRWUAAPEKB-WCMJOSRZSA-N COc1c(N2CCN(C/C(C)=N/NC(=O)c3ccncc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 4.5 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NDLQICKKJLHMFV-OCSSWDANSA-N COc1c(N2CCN(C/C(C)=N/Nc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CJZVNXMDCNYXTO-UHFFFAOYSA-N CC(C)OCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.5 [] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +CIMBKBZCQZMEQK-UHFFFAOYSA-N COCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +BWQOTUPZGGJNMK-UHFFFAOYSA-N CCOCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +PXJSHQUWAKRZPH-UHFFFAOYSA-N COC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O chembl_34 6.0 [] [] [] acid-fast +XMDMNOXHNSLROT-UHFFFAOYSA-N COc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1 chembl_34 5.0 [] [] [] acid-fast +XQUCVEUYEWHJMV-UHFFFAOYSA-N O=C(NCc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QPXLOZINKGOIEF-UHFFFAOYSA-N CCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1F chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MJVSJULHQKELSA-UHFFFAOYSA-N Cc1ccc(NC(=O)NC(C)CCc2ccccc2)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ACXWAZPIAHNLIE-UHFFFAOYSA-N Cc1ccc(NC(=O)NCc2cccc(F)c2)cc1Cl chembl_34 5.0 [] [] [] acid-fast +DHZVTSNKLYUMMR-UHFFFAOYSA-N Cc1ccc(NC(=O)NC2CCCCCCC2)cc1Cl chembl_34 7.0 [] [] [] acid-fast +UYGIWPKSRQBYKC-UHFFFAOYSA-N CCCCCCCNC(=O)Nc1ccc(C)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AWKJWRQFXCVSLJ-UHFFFAOYSA-N Cc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1Cl chembl_34 7.0 [] [] ['Terpenoids'] acid-fast +BAZLJFJMIJLXEI-UHFFFAOYSA-N CCCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3 chembl_34 6.5 [] [] [] acid-fast +GVWMWFOPTTYSNI-UHFFFAOYSA-N CCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3 chembl_34 6.5 [] [] [] acid-fast +RJFYBAMZGBEZIA-UHFFFAOYSA-N CCCCCNC(=O)NC1C2CC3CC(C2)CC1C3 chembl_34 5.5 [] [] [] acid-fast +RFONAXXDMGITIV-UHFFFAOYSA-N O=C(NC1CCCCC1)NC1C2CC3CC(C2)CC1C3 chembl_34 5.0 [] [] [] acid-fast +HSUOIXNNQDJNBE-UHFFFAOYSA-N CCCNC(=O)NC1C2CC3CC(C2)CC1C3 chembl_34 4.5 [] [] [] acid-fast +HHXGPQYCRNUFLL-UHFFFAOYSA-N CC(C)(C)NC(=O)NC1C2CC3CC(C2)CC1C3 chembl_34 5.0 [] [] [] acid-fast +JOIQWMPLVKXVKP-UHFFFAOYSA-N CC(C)NC(=O)NC1C2CC3CC(C2)CC1C3 chembl_34 4.0 [] [] [] acid-fast +XAVBHOGCIHFTHW-UHFFFAOYSA-N Cc1c(Cl)cccc1NC(=O)NC1C2CC3CC(C2)CC1C3 chembl_34 6.0 [] [] [] acid-fast +RNGDWQRZPBNUEG-UHFFFAOYSA-N O=C(NCc1ccccc1)NC1C2CC3CC(C2)CC1C3 chembl_34 5.0 [] [] [] acid-fast +NVEGDEXHKTWRLQ-UHFFFAOYSA-N CC(=O)c1cccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c1 chembl_34 6.0 [] [] [] acid-fast +QUHXXAPBXGLATI-UHFFFAOYSA-N O=C(NCCc1ccccc1)NC1C2CC3CC(C2)CC1C3 chembl_34 6.5 [] [] [] acid-fast +QVCOTQIGMKTYNA-UHFFFAOYSA-N O=C(Nc1ccc(F)c(F)c1F)NC1CCCC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KSZYHETXSCWRPW-UHFFFAOYSA-N O=C(Nc1ccc(F)c(F)c1F)NC1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PYDHHHKUANVSJV-UHFFFAOYSA-N O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FRRHMLGKNPFRKT-UHFFFAOYSA-N O=C(Nc1ccc(F)c(F)c1F)NC1C2CC3CC(C2)CC1C3 chembl_34 8.0 [] [] [] acid-fast +AJEJDHXVKAVKON-WYMPLXKRSA-N COc1c(N2CCN(C/C(C)=N/O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +RDFZOTBKBPWJOS-DHRITJCHSA-N COc1c(N2CCN(CC/C(C)=N/O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +FIRRSOQPYITRMN-VULFUBBASA-N CO/N=C(\C)CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +WPSFLWWYUSDYID-JFLMPSFJSA-N CCO/N=C(\C)CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XBEDSZLFFOPOSY-UVHMKAGCSA-N COc1c(N2CCN(CC/C(C)=N/NC(N)=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OOYSUXMXUCEHMP-FDAWAROLSA-N COc1c(N2CCN(CC/C(C)=N/Nc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 6.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RHFLRQZQILXMAJ-UHFFFAOYSA-N COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +HMICQTSKCUPIDI-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccccc3)C(=O)O)ccc2o1 chembl_34 5.0 4.0 [] [] [] gram-positive +HIUAPSXGOFSGKK-LJAQVGFWSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3cccc4ncccc34)C(=O)O)ccc2o1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IHTYPCMTXSORIA-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(F)cc3)C(=O)O)ccc2o1 chembl_34 5.0 4.0 [] [] [] gram-positive +QYOTYWQXOMWMDU-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3cccc(F)c3)C(=O)O)ccc2o1 chembl_34 5.0 4.0 [] [] [] gram-positive +ZANJRUNJKPBLQU-VWLOTQADSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3cc(F)c(F)c(F)c3)C(=O)O)ccc2o1 chembl_34 5.0 5.0 [] [] [] gram-positive +OPRAZQCULIVHAM-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(Br)cc3)C(=O)O)ccc2o1 chembl_34 6.0 5.0 [] [] [] gram-positive +XWVKEMHJRRMMFN-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccccc3Br)C(=O)O)ccc2o1 chembl_34 5.0 4.0 [] [] [] gram-positive +ZPAFQVYRCIVKAM-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(Cl)cc3)C(=O)O)ccc2o1 chembl_34 5.0 5.0 [] [] [] gram-positive +URIFKZOOINHKMB-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(Cl)cc3Cl)C(=O)O)ccc2o1 chembl_34 6.0 5.0 [] [] [] gram-positive +SLNPZUZEWXHOBA-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3cccc(I)c3)C(=O)O)ccc2o1 chembl_34 6.0 5.0 [] [] [] gram-positive +XZULLPPZXXUMMH-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(I)cc3)C(=O)O)ccc2o1 chembl_34 6.0 5.0 [] [] [] gram-positive +XHZOWERMVVUKNN-SANMLTNESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(C(F)(F)F)cc3)C(=O)O)ccc2o1 chembl_34 6.0 5.0 [] [] [] gram-positive +YFSWVHZUTXRWNC-MHZLTWQESA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(C#N)cc3)C(=O)O)ccc2o1 chembl_34 4.0 4.0 gram-positive +LPKGFVMFFMXSNS-MHZLTWQESA-N Cc1ccc(O[C@@H](Cc2ccc3oc(CCCc4nc(-c5ccccc5)oc4C)nc3c2)C(=O)O)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +NUEKTXPDLANICS-MHZLTWQESA-N COc1ccc(O[C@@H](Cc2ccc3oc(CCCc4nc(-c5ccccc5)oc4C)nc3c2)C(=O)O)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +KQGLNUYNYIWMQL-LJAQVGFWSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(C(C)(C)C)cc3)C(=O)O)ccc2o1 chembl_34 6.0 6.0 [] [] [] gram-positive +ICXYBGRALGEOCH-YTTGMZPUSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(-c4ccccc4)cc3)C(=O)O)ccc2o1 chembl_34 6.0 6.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +KLONYSMIKNAABZ-XIFFEERXSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3ccc(OCc4ccccc4)cc3)C(=O)O)ccc2o1 chembl_34 6.0 5.0 [] [] [] gram-positive +VXSQONITHCPVBD-QHCPKHFHSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](OC(C)C)C(=O)O)ccc2o1 chembl_34 4.0 4.0 [] [] [] gram-positive +XHZOWERMVVUKNN-AREMUKBSSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@@H](Oc3ccc(C(F)(F)F)cc3)C(=O)O)ccc2o1 chembl_34 5.0 5.0 [] [] [] gram-positive +KQGLNUYNYIWMQL-GDLZYMKVSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@@H](Oc3ccc(C(C)(C)C)cc3)C(=O)O)ccc2o1 chembl_34 5.0 5.0 [] [] [] gram-positive +ICXYBGRALGEOCH-JGCGQSQUSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@@H](Oc3ccc(-c4ccccc4)cc3)C(=O)O)ccc2o1 chembl_34 5.0 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +KLONYSMIKNAABZ-MGBGTMOVSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@@H](Oc3ccc(OCc4ccccc4)cc3)C(=O)O)ccc2o1 chembl_34 5.0 5.0 [] [] [] gram-positive +YKTWDMQERPLBEO-VWLOTQADSA-N Cc1oc(-c2ccccc2)nc1CCCc1nc2cc(C[C@H](Oc3cccnc3)C(=O)O)ccc2o1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FMXLLGXKYJYKJK-NDEPHWFRSA-N CC(=O)c1ccc(O[C@@H](Cc2ccc3oc(CCCc4nc(-c5ccccc5)oc4C)nc3c2)C(=O)O)cc1 chembl_34 4.0 [] [] [] gram-positive +ASCAHDNIANJJEX-NRFANRHFSA-N CO[C@@H](Cc1ccc2oc(CCCc3nc(-c4ccccc4)oc3C)nc2c1)C(=O)O chembl_34 4.0 [] [] [] gram-positive +NKALVESVNGTFHZ-UHFFFAOYSA-N BrCCOc1ccc2ccccc2c1 chembl_34 4.0 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IDZCZRWTFZJPAG-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCBr chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WHPPNEGYVADQAD-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCCBr chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VNHYMKJVMOIUPQ-UHFFFAOYSA-L CCCCCCCC[n+]1cnn(CC(O)(Cn2c[n+](CCCCCCCC)cn2)c2ccc(F)cc2F)c1.[Br-].[Br-] chembl_34 4.5 5.5 5.0 gram-negative +VBYRZSULVSENMH-UHFFFAOYSA-L CCCCCCCCCCCC[n+]1cnn(CC(O)(Cn2c[n+](CCCCCCCCCCCC)cn2)c2ccc(F)cc2F)c1.[Br-].[Br-] chembl_34 5.0 5.5 6.0 fungi +NWPNESDACJRDSQ-UHFFFAOYSA-L CCCCCCCCCCCCCCCC[n+]1cnn(CC(O)(Cn2c[n+](CCCCCCCCCCCCCCCC)cn2)c2ccc(F)cc2F)c1.[Br-].[Br-] chembl_34 4.0 4.5 5.0 fungi +GTJVVKCXIAQIHD-UHFFFAOYSA-L OC(Cn1c[n+](Cc2ccc(F)cc2F)cn1)(Cn1c[n+](Cc2ccc(F)cc2F)cn1)c1ccc(F)cc1F.[Br-].[Br-] chembl_34 4.0 4.0 4.0 fungi +OANKKUBIQSVSDJ-UHFFFAOYSA-L OC(Cn1c[n+](Cc2ccc(Cl)cc2Cl)cn1)(Cn1c[n+](Cc2ccc(Cl)cc2Cl)cn1)c1ccc(F)cc1F.[Cl-].[Cl-] chembl_34 5.0 5.0 4.5 gram-positive +DNDXCSPRQNVUQA-UHFFFAOYSA-L OC(Cn1c[n+](Cc2ccc(Cl)c(Cl)c2)cn1)(Cn1c[n+](Cc2ccc(Cl)c(Cl)c2)cn1)c1ccc(F)cc1F.[Cl-].[Cl-] chembl_34 4.5 4.5 4.5 fungi +XDBODMQAVJWKQV-UHFFFAOYSA-L OC(Cn1c[n+](Cc2ccccc2Cl)cn1)(Cn1c[n+](Cc2ccccc2Cl)cn1)c1ccc(F)cc1F.[Cl-].[Cl-] chembl_34 4.0 4.0 4.0 fungi +VFVRURZGNGKSAD-UHFFFAOYSA-L OC(Cn1c[n+](Cc2cccc(Cl)c2)cn1)(Cn1c[n+](Cc2cccc(Cl)c2)cn1)c1ccc(F)cc1F.[Cl-].[Cl-] chembl_34 4.0 4.0 4.5 fungi +RESBRGWCAKERCD-UHFFFAOYSA-L OC(Cn1c[n+](Cc2ccc(Cl)cc2)cn1)(Cn1c[n+](Cc2ccc(Cl)cc2)cn1)c1ccc(F)cc1F.[Cl-].[Cl-] chembl_34 4.0 4.5 4.0 gram-negative +JNMZYYUUJZIAHD-UHFFFAOYSA-N F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.OC(Cn1c[n+](Cc2ccc(Cl)cc2Cl)cn1)(Cn1c[n+](Cc2ccc(Cl)cc2Cl)cn1)c1ccc(F)cc1F chembl_34 4.0 4.0 4.0 fungi +YBHILYKTIRIUTE-UHFFFAOYSA-N COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 chembl_34, spark 4.0 5.0 gram-negative +HKWMBZLFDSHIQQ-UHFFFAOYSA-L OC(Cn1c[n+](Cc2ccc(Cl)cc2Cl)cn1)(Cn1c[n+](Cc2ccc(Cl)cc2Cl)cn1)c1ccc(F)cc1F.[Br-].[Br-] chembl_34 4.0 4.5 4.0 gram-negative +HIPNLEKJSQFUHL-UHFFFAOYSA-L OC(Cn1c[n+](Cc2ccc(Cl)cc2Cl)cn1)(Cn1c[n+](Cc2ccc(Cl)cc2Cl)cn1)c1ccc(F)cc1F.[I-].[I-] chembl_34 4.5 4.5 4.0 gram-positive +BDKKBINJWDJKRX-UHFFFAOYSA-L Cc1cccc(C[n+]2cnn(CC(O)(Cn3c[n+](Cc4cccc(C)c4)cn3)c3ccc(F)cc3F)c2)c1.[Br-].[Br-] chembl_34 4.0 4.0 4.0 fungi +FQKOAHIHURBNTA-UHFFFAOYSA-L OC(Cn1c[n+](Cc2ccccc2)cn1)(Cn1c[n+](Cc2ccccc2)cn1)c1ccc(F)cc1F.[Br-].[Br-] chembl_34 4.0 4.0 4.0 fungi +IGYRXUHFTJBFSD-UHFFFAOYSA-L O=[N+]([O-])c1ccc(C[n+]2cnn(CC(O)(Cn3c[n+](Cc4ccc([N+](=O)[O-])cc4)cn3)c3ccc(F)cc3F)c2)cc1.[Br-].[Br-] chembl_34 4.0 4.0 4.0 fungi +HEJRKKZBKYINIS-UHFFFAOYSA-L OC(Cn1c[n+](CCOc2ccc3ccccc3c2)cn1)(Cn1c[n+](CCOc2ccc3ccccc3c2)cn1)c1ccc(F)cc1F.[Br-].[Br-] chembl_34 4.5 5.5 4.5 gram-negative +LKNXZROXEZKDBP-UHFFFAOYSA-L O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCC[n+]1cnn(CC(O)(Cn2c[n+](CCCN3C(=O)c4cccc5c(Br)ccc(c45)C3=O)cn2)c2ccc(F)cc2F)c1.[Br-].[Br-] chembl_34 4.5 5.0 5.0 fungi +PJINQAYPYWLBLE-UHFFFAOYSA-L O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCC[n+]1cnn(CC(O)(Cn2c[n+](CCCCCCN3C(=O)c4cccc5c(Br)ccc(c45)C3=O)cn2)c2ccc(F)cc2F)c1.[Br-].[Br-] chembl_34 4.5 4.5 4.5 fungi +QVNBTONMTQFLBW-UHFFFAOYSA-M CCCCCCCC[n+]1cnn(Cc2ccc(F)cc2F)c1.[Br-] chembl_34 5.0 5.0 4.0 gram-positive +MQQSTAKEQBLSQL-UHFFFAOYSA-M Fc1ccc(Cn2c[n+](CCOc3ccc4ccccc4c3)cn2)c(F)c1.[Br-] chembl_34 4.5 5.0 4.0 gram-negative +NTGSOTFMXQFMDP-UHFFFAOYSA-M Fc1ccc(Cn2c[n+](Cc3ccc(Cl)cc3Cl)cn2)c(F)c1.[Br-] chembl_34 4.0 4.0 gram-positive +HZSYBMFBMOFAMG-UHFFFAOYSA-L CCCC[n+]1cnn(CC(O)(Cn2c[n+](CCCC)cn2)c2ccc(F)cc2F)c1.[Br-].[Br-] chembl_34 4.0 4.0 4.0 fungi +QVBJOGYKGJQONT-UHFFFAOYSA-N O=c1oc2cc(-c3ccccc3)cnc2n1CCCP(=O)(O)O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RIIGKCWBIGNFRV-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nnc5ncccn45)c(F)c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RJFCOZRRABYFFH-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nnc5ncccn45)nc3)c(F)c2)C(=O)O1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LXPZRWQUSYWTOM-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3cccc(-c4nnc5ncccn45)c3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GEKAYAXQESHIFI-KRWDZBQOSA-N COc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1-c1nnc2ncccn12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RGSPCCCUUSNFCQ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3csc(-c4nnc5ncccn45)c3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RUKDAFXYNGLEBZ-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2cccc(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LWPXYUCYIOCMAE-AWNIVKPZSA-N O=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccc(-n2ccnc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GKEBXUKKTIVZKK-KGVSQERTSA-N O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccc(-n2ccnc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CRASAXPPCNAHPG-KGVSQERTSA-N O=C(/C=C/c1ccc(OCc2cc(Cl)ccc2Cl)cc1)c1ccc(-n2ccnc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NYFXQYPVOSAFPS-KGVSQERTSA-N O=C(/C=C/c1ccc(OCc2cc(F)ccc2F)cc1)c1ccc(-n2ccnc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KFZUFODTIMMXLU-KGVSQERTSA-N O=C(/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)c1ccc(-n2ccnc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VNELKWWRMUGSKU-AWNIVKPZSA-N O=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccc(-n2cncn2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RKCFHDGXOYAENC-KGVSQERTSA-N O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccc(-n2cncn2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VMAUIHMNYCYSEU-KGVSQERTSA-N O=C(/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)c1ccc(-n2cncn2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XIHAIKAWZSONIE-QDEBKDIKSA-N O=C(/C=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1ccc(-n2ccnc2)cc1 chembl_34 5.0 acid-fast +HKIVREKFHWYOGE-AWNIVKPZSA-N O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2cccc(Cl)c2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MEUZUVCZMYVHNO-KGVSQERTSA-N O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +YYMFXNAHJSRKMJ-KGVSQERTSA-N O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2cc(Cl)ccc2Cl)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NLMLXGYTMZXBNR-KGVSQERTSA-N O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc(F)cc2F)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SMXHAIMRWHFDKL-KGVSQERTSA-N O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2cc(F)ccc2F)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NTTQJPCWRAXJHH-AWNIVKPZSA-N O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(OCc2cccc(Cl)c2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BDRROOSTHHVXQI-KGVSQERTSA-N O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(OCc2ccc(F)cc2F)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PWIBDWSIWBCRFY-KGVSQERTSA-N O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(OCc2cc(F)ccc2F)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HHRSVUQNNZAWRV-QDEBKDIKSA-N O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +AUIJNZOCMKTELD-QDEBKDIKSA-N O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +NVCVWQMJPVEEMX-AWNIVKPZSA-N O=C(/C=C/c1ccccc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JXHAADOFNSGGCD-UHFFFAOYSA-N c1ccc(CC2CCN(CC3CCN(CC45CC6CC(CC(C6)C4)C5)CC3)CC2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ZWZWYUSDYDNEQL-UHFFFAOYSA-N c1ccc(CC2CCN(CC3CCN(CCC45CC6CC(CC(C6)C4)C5)CC3)CC2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +FDYMJIZVWZZRAO-UHFFFAOYSA-N OC1CCN(CC2CCN(CCC34CC5CC(CC(C5)C3)C4)CC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VOAHKBMMJAIKBI-BRJLIKDPSA-N CC(C)=CCC/C(C)=C/CN1CCC(CN2CCC(Cc3ccccc3)CC2)CC1 chembl_34 5.0 ['Pyrrolizidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +RHOBACFIOMEFEK-UHFFFAOYSA-N OC1CCN(CC2CCN(CC3CCCCCC3)CC2)CC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +PWWUESMWWLPHLU-UHFFFAOYSA-N CCC(CN1CCC(CN2CCC(O)CC2)CC1)c1ccccc1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +BCIFCEPRKOBVIM-UHFFFAOYSA-N OCC1CCCN(CC2CCN(CC(c3ccccc3)c3ccccc3)CC2)C1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +AFYPZCOYFCGBFU-UHFFFAOYSA-N c1ccc(CC2CCN(CC3CCN(CC(c4ccccc4)c4ccccc4)CC3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VCWRPWIDUAUXNI-UHFFFAOYSA-N OC1CCN(CC2CCN(CCOc3ccccc3)CC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YUBKDPOCUHUSLW-UHFFFAOYSA-N OC1CCN(CC2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)CC1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NTUBXCRSSNLKDY-UHFFFAOYSA-N CC(CCc1ccc(O)cc1)N1CCC(CN2CCC(O)CC2)CC1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +DMMOPNPSQFWMQI-UHFFFAOYSA-N OC1CCN(CC2CCN(CC(c3ccccc3)c3ccccc3)CC2)CC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +WQVJUBFKFCDYDQ-BBWFWOEESA-N CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C)cc21 chembl_34 5.0 ['Serrulatane and Biflorane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +XPGFAFLAVZYSFJ-AJNNAGPSSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]12 chembl_34 6.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +TZKAUVVTNXKRNY-GKNIEUGRSA-N CC1(C)C=C2[C@H]3C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1 chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KICUTMUDQMLBSF-DDJNVBRHSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +BICZFYRWUHELRT-KFYXPMKRSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]2CC[C@]13C chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ZMKQRHHJEZOFLT-KFYXPMKRSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]2CC[C@]13C chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CEBUWXCYJVYZSN-XEMCBIIJSA-N CC1(C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3C1 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +NXFKKVRHIZTYMJ-HLYSYWIOSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]2CC[C@]13C chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +RAFBUORUMPJTBR-LPYMAVHISA-N Oc1ccc(Cl)cc1/C=N/c1ccccc1NC(=S)Nc1ccccc1 chembl_34 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UEILQNRJTGFSFG-HYARGMPZSA-N S=C(Nc1ccccc1)Nc1ccccc1/N=C/c1ccc(Br)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KOXBXBZYSYPABS-KGENOOAVSA-N Oc1ccccc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AMACVSLRIMDPHZ-LPYMAVHISA-N Oc1ccc(Cl)cc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WISCENXSHBFXJG-LPYMAVHISA-N Oc1ccc(Br)cc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZAODHLVJKBTISN-KGENOOAVSA-N O=[N+]([O-])c1ccccc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 chembl_34 4.5 gram-positive +HAFLTSJLVDOLBQ-YDZHTSKRSA-N S=C(Nc1ccccc1)Nc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MMNGIFODHLXPCK-PXLXIMEGSA-N COc1cccc(/C=N/c2ccc(NC(=S)Nc3ccccc3)cc2)c1 chembl_34 4.5 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VXZGSZTYUGVZKR-HYARGMPZSA-N Fc1ccc(/C=N/c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 chembl_34 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FZPDASWQUXCHHZ-HYARGMPZSA-N S=C(Nc1ccccc1)Nc1ccc(/N=C/c2ccc(Cl)cc2)cc1 chembl_34 5.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UJXLPGVVYVYKIU-HYARGMPZSA-N S=C(Nc1ccccc1)Nc1ccc(/N=C/c2ccc(Br)cc2)cc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VFKANZWZHNRAAF-KGENOOAVSA-N O=[N+]([O-])c1ccc(/C=N/c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 chembl_34 4.0 4.5 gram-negative +MXFKBNCTXWQQGT-PXLXIMEGSA-N Cc1ccc(/C=N/c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QFCDBBQIDCMCMV-TURZUDJPSA-N S=C(Nc1ccccc1)Nc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 chembl_34 5.5 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KNOPXNIONOSVKE-RPVQJOFSSA-N CCOC(=O)[C@]1(O)C=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YAVDVZUDUWHTOX-RPVQJOFSSA-N CCOC(=O)[C@]1(O)C=C(OCc2cc3ccc(Cl)cc3s2)[C@@H](O)[C@H](O)C1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JQZJIDALLGPYHF-RPVQJOFSSA-N CCOC(=O)[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](O)[C@H](O)C1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FYOPAETZWDZKKK-IMFGXOCKSA-N CCOC(=O)[C@]1(O)C=C(OCc2ccc3ccccc3c2)[C@@H](O)[C@H](O)C1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LOWUGXLJQQIPRE-ZOSUSCCZSA-N CCCC(=O)O[C@@H]1C(OCc2ccc3sccc3c2)=C[C@@](O)(C(=O)OCC)C[C@H]1OC(=O)CCC chembl_34 5.0 [] [] [] acid-fast +IUDRIUDTBVVBHK-RJRADHEHSA-N CCCC(=O)O[C@@H]1C(OCc2ccc3ccccc3c2)=C[C@@](O)(C(=O)OCC)C[C@H]1OC(=O)CCC chembl_34 5.0 [] [] [] acid-fast +DXYGIHNFVLXVGJ-WNOPAQSVSA-N CCCC(=O)O[C@@H]1C(OCc2ccc3ccccc3c2)=C[C@@](O)(C(=O)OCC)C[C@H]1O chembl_34 5.0 [] [] [] acid-fast +RTEBAOMCVIKZDT-DKSSEZFCSA-N CCCOC(=O)[C@]1(O)C=C(OCc2cc3ccccc3s2)[C@@H](O)[C@H](O)C1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UFOIDZMJAVKGMV-DKSSEZFCSA-N CCCOC(=O)[C@]1(O)C=C(OCc2cc3ccc(Cl)cc3s2)[C@@H](O)[C@H](O)C1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MYRZYBJDCXKATL-DKSSEZFCSA-N CCCOC(=O)[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](O)[C@H](O)C1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UXNMQKMYHSDBBE-SLYNCCJLSA-N CCCOC(=O)[C@]1(O)C=C(OCc2ccc3ccccc3c2)[C@@H](O)[C@H](O)C1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +TZBIUZBHTCOXAQ-RMXYQJDTSA-N CCCOC(=O)[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)C1 chembl_34 5.0 [] [] [] acid-fast +VGQKHCDZBZLKQS-FRGLQRNOSA-N CCCOC(=O)[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](OC(=O)CCC)[C@H](O)C1 chembl_34 5.0 [] [] [] acid-fast +WVIOGXUKRZBOSS-VQFWCGETSA-N CCCOC(=O)[C@]1(O)C=C(OCc2ccc3ccccc3c2)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)C1 chembl_34 5.0 [] [] [] acid-fast +GZPKKPHNLJFAHL-UVWWXKGLSA-N COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccc(Cl)cc3s2)=C1Cc1cc2ccc(Cl)cc2s1 chembl_34 4.0 [] [] [] acid-fast +YHOLYAUHUWXELD-SSEPRJSISA-N CCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GTUIRORNXIOHQR-VIFPVBQESA-N C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 chembl_34 9.0 acid-fast +GTUIRORNXIOHQR-SECBINFHSA-N C[C@@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 chembl_34 9.0 acid-fast +BAANOAVDEBKXEY-UHFFFAOYSA-N Cc1sc(N)nc1C(=O)O chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +SYBQNCMETFYWLO-UHFFFAOYSA-N COC(=O)c1nc(N)sc1Cc1ccccc1 chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +PJGOWLWOQAPCDR-MXZHIVQLSA-M Cc1ccc(C(=O)/C=C/c2ccc3c(ccc[n+]3C)c2)cc1.[I-] chembl_34 4.5 fungi +ANZHWVSNEGFJRP-WXIWBVQFSA-M COc1ccc(C(=O)/C=C/c2ccc3c(ccc[n+]3C)c2)cc1.[I-] chembl_34 4.0 fungi +JTXXZDFQEKXCIU-HMXKFKBXSA-M C[n+]1cccc2cc(/C=C/C(=O)c3ccc(F)cc3)ccc21.[I-] chembl_34 4.0 fungi +FMGDDASKEBZFOR-HMXKFKBXSA-M C[n+]1cccc2cc(/C=C/C(=O)c3ccc(Br)cc3)ccc21.[I-] chembl_34 5.0 fungi +TWSBHEMLZSBRBB-HMXKFKBXSA-M C[n+]1cccc2cc(/C=C/C(=O)c3ccc(Cl)cc3)ccc21.[I-] chembl_34 5.0 fungi +ONMXKQLVBCCMFH-VHPXAQPISA-M C[n+]1cccc2cc(/C=C/C(=O)c3ccccc3)ccc21.[I-] chembl_34 4.0 fungi +NOSIUGUYHVMHKJ-HMXKFKBXSA-M C[n+]1cccc2cc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)ccc21.[I-] chembl_34 4.0 fungi +TUKWQOGFFWSECY-PKNBQFBNSA-N O=C(/C=C/c1ccc2ncccc2c1)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XTHGMMSMWJSJSG-YRNVUSSQSA-N Cc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JRUSCYIWTRRNBN-VZUCSPMQSA-N COc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GUDWXHLTINCYHZ-ONNFQVAWSA-N O=C(/C=C/c1ccc2ncccc2c1)c1ccc([N+](=O)[O-])cc1 chembl_34 3.0 fungi +ZQQLKJMEZGGRCY-ONNFQVAWSA-N O=C(/C=C/c1ccc2ncccc2c1)c1ccc(F)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JBCUESDEVRMQCS-ONNFQVAWSA-N O=C(/C=C/c1ccc2ncccc2c1)c1ccc(Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GPFGKNHUFWQGNZ-PKNBQFBNSA-N O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccccc1 chembl_34 4.0 fungi +XPJJDUMZZQTHMV-YRNVUSSQSA-N Cc1ccc(C(=O)/C=C/c2ccc3c(ccc[n+]3[O-])c2)cc1 chembl_34 3.5 fungi +VKQXWKRFCBATNZ-VZUCSPMQSA-N COc1ccc(C(=O)/C=C/c2ccc3c(ccc[n+]3[O-])c2)cc1 chembl_34 5.0 fungi +CZHZFDQMKSHGAB-ONNFQVAWSA-N O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc([N+](=O)[O-])cc1 chembl_34 3.0 fungi +MCEMANFUACXCBP-ONNFQVAWSA-N O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc(F)cc1 chembl_34 6.0 fungi +KZMKRLPUZIDWSI-ONNFQVAWSA-N O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc(Br)cc1 chembl_34 4.0 fungi +JTUIMFNPXVPXTJ-ONNFQVAWSA-N O=C(/C=C/c1ccc2c(ccc[n+]2[O-])c1)c1ccc(Cl)cc1 chembl_34 5.0 fungi +JGCUPNAZXYNSLU-COKTVNPCSA-N CCC(C)SN1C(=O)[C@H](OC)[C@@H]1c1ccccc1Cl chembl_34 3.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +XYNOFOVGDNVDOF-UHFFFAOYSA-N CCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +MEMKIAGSIIJIRE-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)NCCN1CCOCC1)c1ccc(Br)cn21 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +USQGHWINLCWTTQ-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)NCCN1CCCCC1)c1ccc(Br)cn21 chembl_34, spark 6.0 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SFTCQWGVDCJOJR-UHFFFAOYSA-N COC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34, spark 8.0 4.0 [] [] ['Alkaloids'] gram-positive +BTVSXGYFNQAVHJ-UHFFFAOYSA-N CN(C)CCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34, spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BHSCQHROUREOAA-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCCCC1)c1ccc(Br)cn21 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +LRAMLXKAJBVHJC-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCOCC1)c1ccc(Br)cn21 chembl_34, spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +AMDHKEFAZITILE-UHFFFAOYSA-N CCN(CC)C(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +HASQKQXWYRELHA-UHFFFAOYSA-N CN(C)CCNC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34, spark 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MRSONMFZCXWRLB-UHFFFAOYSA-N CN(C)CCCNC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OCNCMLPQLLEJJT-UHFFFAOYSA-N CCN(CC)CCNC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WZIKDLLIBPKNRO-UHFFFAOYSA-N CCN(CC)CCCNC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RLJRVLLVWWRQGJ-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)NCCCN1CCOCC1)c1ccc(Br)cn21 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FIXAMMCZAOBUBH-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)NCCN1CCCC1)c1ccc(Br)cn21 chembl_34, spark 6.0 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XVZMHPNKBMQASO-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)NCCCN1CCCC1)c1ccc(Br)cn21 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YBLXJXRFIMLAFI-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)NCCCN1CCCCC1)c1ccc(Br)cn21 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +FTBYVZOKYJDFGV-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)N1CCCC1)c1ccc(Br)cn21 chembl_34, spark 4.5 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BRNGMBCYGWGTEU-UHFFFAOYSA-N CN1CCN(C(=O)c2c3c(n4cc(Br)ccc24)C(=O)c2ncccc2C3=O)CC1 chembl_34, spark 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RYCUYTRIEOOKKY-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)N1CCOCC1)c1ccc(Br)cn21 chembl_34, spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +VSMOIEOUARYQBL-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)N1CCSCC1)c1ccc(Br)cn21 chembl_34, spark 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HGUPXASVQRHJMA-UHFFFAOYSA-N CC(=O)N1CCN(C(=O)c2c3c(n4cc(Br)ccc24)C(=O)c2ncccc2C3=O)CC1 chembl_34, spark 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FGGVNADUIUESIU-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCC(F)(F)F)c1ccc(Br)cn21 chembl_34, spark 8.0 4.0 [] [] ['Alkaloids'] gram-positive +QSFCFRAUCJFCGU-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCF)c1ccc(Br)cn21 chembl_34, spark 8.0 4.0 [] [] ['Alkaloids'] gram-positive +AAAXNFKYMRRMNX-UHFFFAOYSA-N Cc1c(Nc2csc(N)c2C#N)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 4.5 4.5 gram-positive +VLHWEAOEZRLWKI-UHFFFAOYSA-N CCOC(=O)c1c(Nc2c(C)n(C)n(-c3ccccc3)c2=O)csc1N chembl_34 4.5 4.5 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QNMMQCSLIKEJCN-UHFFFAOYSA-N Cc1c(Nc2csc(NC(=O)CCl)c2C#N)c(=O)n(-c2ccccc2)n1C chembl_34 4.5 4.0 4.0 gram-positive +UJLJMEUDOFOZSJ-MTJSOVHGSA-N CCO/C=N\c1scc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1C#N chembl_34 4.0 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BLQMEUJBVHQZJI-SFHVURJKSA-N Cc1cccc(Cn2c([C@@H](N)C(C)C)nc3ccccc32)c1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +FBHBZYRKERXZKQ-ZDUSSCGKSA-N Cc1cccc(Cn2c([C@H](C)N)nc3ccccc32)c1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZMEUFFRISVGDIO-KRWDZBQOSA-N CC(C)[C@H](N)c1nc2ccccc2n1Cc1cccc(Cl)c1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +QQDSYINOBWPZPR-NSHDSACASA-N C[C@H](N)c1nc2ccccc2n1Cc1cccc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RIFCBDVWULPSFJ-KRWDZBQOSA-N CC(C)[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HSLALPZCCXRVQM-DKLXNKCPSA-N c1ccc2c(c1)N[C@@H](c1ccc3oc4ccccc4c3c1)[C@H]1CCCO[C@@H]21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HSLALPZCCXRVQM-QFWMQHCXSA-N c1ccc2c(c1)N[C@H](c1ccc3oc4ccccc4c3c1)[C@H]1CCCO[C@@H]21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GREPKODIKWELEL-AYCKEJKLSA-N Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 5.0 [] [] [] acid-fast +GREPKODIKWELEL-ZYKLXPEUSA-N Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 5.0 [] [] [] acid-fast +FPAOZCJWCWAPSV-AYCKEJKLSA-N COc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 5.0 [] [] [] acid-fast +FPAOZCJWCWAPSV-ZYKLXPEUSA-N COc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 5.0 [] [] [] acid-fast +OATYMUALGSEYSS-GAZXMLTASA-N Clc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 5.0 [] [] [] acid-fast +OATYMUALGSEYSS-UOKFIYJESA-N Clc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 5.0 [] [] [] acid-fast +WWVCVFBKIAOMJP-GAZXMLTASA-N Brc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 5.0 [] [] [] acid-fast +WWVCVFBKIAOMJP-UOKFIYJESA-N Brc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 5.0 [] [] [] acid-fast +UFECJZYJIZDSNJ-GAZXMLTASA-N Fc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UFECJZYJIZDSNJ-UOKFIYJESA-N Fc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc3oc4ccccc4c3c1)N2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IXTQJQJPDRZVRA-NGXZDTIWSA-N Cn1c2ccccc2c2cc([C@@H]3Nc4ccccc4[C@@H]4OCCC[C@H]34)ccc21 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IXTQJQJPDRZVRA-WVQWTBLQSA-N Cn1c2ccccc2c2cc([C@H]3Nc4ccccc4[C@@H]4OCCC[C@H]34)ccc21 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SDGBXHQFSWRNGS-JSRBVGTNSA-N Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc3c(c1)c1ccccc1n3C)N2 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SDGBXHQFSWRNGS-WGURPXDASA-N Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc3c(c1)c1ccccc1n3C)N2 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UBDUQYNWBGQZCK-WGURPXDASA-N COc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccc3c(c1)c1ccccc1n3C)N2 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CEAWARRGYDKQEM-AYCKEJKLSA-N Cn1c2ccccc2c2cc([C@@H]3Nc4ccc(Cl)cc4[C@@H]4OCCC[C@H]34)ccc21 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CEAWARRGYDKQEM-ZYKLXPEUSA-N Cn1c2ccccc2c2cc([C@H]3Nc4ccc(Cl)cc4[C@@H]4OCCC[C@H]34)ccc21 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QVNGINIDVBNNPO-AYCKEJKLSA-N Cn1c2ccccc2c2cc([C@@H]3Nc4ccc(Br)cc4[C@@H]4OCCC[C@H]34)ccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QVNGINIDVBNNPO-ZYKLXPEUSA-N Cn1c2ccccc2c2cc([C@H]3Nc4ccc(Br)cc4[C@@H]4OCCC[C@H]34)ccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KMSIULKYPCJEHC-AYCKEJKLSA-N Cn1c2ccccc2c2cc([C@@H]3Nc4ccc(F)cc4[C@@H]4OCCC[C@H]34)ccc21 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KMSIULKYPCJEHC-ZYKLXPEUSA-N Cn1c2ccccc2c2cc([C@H]3Nc4ccc(F)cc4[C@@H]4OCCC[C@H]34)ccc21 chembl_34 6.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HCUOQUZSGHMDOI-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)nc(SCc2ccc(F)cc2)[nH]c1=O chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RCKYQSFSKNIZKH-UHFFFAOYSA-N N#Cc1c(O)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YHIXGGZATNMZOH-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])o2)[nH]c1=O chembl_34 6.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DGXIONGICIXTBC-UHFFFAOYSA-N COCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 chembl_34 5.5 gram-positive +JPWMZQJJGKBURI-UHFFFAOYSA-N CCOCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 chembl_34 5.0 gram-positive +SRWBHXXIZXYGPJ-UHFFFAOYSA-N CSCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 chembl_34 5.0 gram-positive +CUOFQARGLCHQTB-UHFFFAOYSA-N N#Cc1c(Nc2ccc(F)cc2)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HNPXSSMCCCYUCC-UHFFFAOYSA-N COc1ccc2nc(C)cc(N3CC(CNC(C)=O)OC3=O)c2c1 chembl_34, spark 6.5 7.0 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HKUDWHCDPNNLCH-UHFFFAOYSA-N COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CC4)OC3=O)c2c1 chembl_34, spark 6.0 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MXSIMTMTMNURHF-UHFFFAOYSA-N COc1ccc2nc(C)cc(N3CC(CNC(=O)C4CCC4)OC3=O)c2c1 chembl_34, spark 6.0 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HNILQTBBCGPMKD-UHFFFAOYSA-N COc1ccc2nc(C)cc(N3CC(CNC(=O)c4ccc(F)cc4)OC3=O)c2c1 chembl_34, spark 6.0 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SYTOJUOYFSSFOT-UHFFFAOYSA-N COc1ccc2nc(C)cc(N3CC(CNC(=O)c4ccccc4F)OC3=O)c2c1 chembl_34, spark 6.0 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KFVLHEMMYSLAEU-UHFFFAOYSA-N COc1ccc2nc(C)cc(N3CC(CNC(=O)c4ccccc4)OC3=O)c2c1 chembl_34, spark 6.0 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JHNANLPSADWOBQ-UHFFFAOYSA-N CCc1ccc(C(=O)NCC2CN(c3cc(C)nc4ccc(OC)cc34)C(=O)O2)cc1 chembl_34, spark 5.5 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GNDSSFXEIQEFAM-UHFFFAOYSA-N COc1ccc2nc(C)cc(N3CC(CNC(=O)c4ccc(C)cc4)OC3=O)c2c1 chembl_34, spark 6.0 6.0 4.0 [] [] ['Alkaloids'] gram-positive +LXLBSNMAXFYYNJ-UHFFFAOYSA-N COc1ccc2nc(C)cc(N3CC(CNC(=O)c4ccc(C(F)(F)F)cc4)OC3=O)c2c1 chembl_34, spark 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +GHXIZRUBXPXLMI-UHFFFAOYSA-N COc1ccc(C(=O)NCC2CN(c3cc(C)nc4ccc(OC)cc34)C(=O)O2)cc1 chembl_34, spark 6.0 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SCHDEXVSZRFFAQ-UHFFFAOYSA-N COc1ccc(C(=O)NCC2CN(c3cc(C)nc4ccc(OC)cc34)C(=O)O2)c(C)c1 chembl_34, spark 6.0 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZFQMFWQZAWEPR-UHFFFAOYSA-N COc1ccc2nc(C)cc(N3CC(CNC(=O)c4ccc(Cl)cc4)OC3=O)c2c1 chembl_34, spark 6.0 5.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +POSKXUSUXYLOGV-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CN(C)C)OC3=O)c2c1 chembl_34, spark 6.0 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SDSXXYDALWJVHZ-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CN4CCN(C)CC4)OC3=O)c2c1 chembl_34, spark 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +MWSKZBXKELDCCB-UHFFFAOYSA-N CCN(CC)CC1CN(CC(=O)Nc2cc(C)nc3ccc(OC)cc23)C(=O)O1 chembl_34, spark 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +SUFUILKLKQWCQT-UHFFFAOYSA-N CCN1CCN(CC2CN(CC(=O)Nc3cc(C)nc4ccc(OC)cc34)C(=O)O2)CC1 chembl_34, spark 6.5 6.0 4.5 [] [] ['Alkaloids'] gram-positive +AUERLLPZIZCXLD-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CN4CCN(C(C)=O)CC4)OC3=O)c2c1 chembl_34, spark 6.0 6.0 4.5 [] [] ['Alkaloids'] gram-positive +ZDFDUZZPDSKBNR-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CN4CCN(C(C)C)CC4)OC3=O)c2c1 chembl_34, spark 6.0 6.0 4.5 [] [] ['Alkaloids'] gram-positive +VLNIJYOJMQGHGO-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CN4CCOCC4)OC3=O)c2c1 chembl_34, spark 6.5 7.0 5.5 [] [] ['Alkaloids'] gram-negative +JGTUUKOMZIFJRX-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CN4CCN(C(C)(C)C)CC4)OC3=O)c2c1 chembl_34, spark 6.0 6.0 4.0 [] [] ['Alkaloids'] gram-positive +OSTUZQMHWUFUCP-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CNC4CC4)OC3=O)c2c1 chembl_34, spark 6.0 5.5 4.5 [] [] ['Alkaloids'] gram-positive +AXMHXKGKRKVHJQ-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CN4CCCC4)OC3=O)c2c1 chembl_34, spark 5.5 5.5 4.0 [] [] ['Alkaloids'] gram-positive +RPMIINHAVJWCRA-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CN4CCCCC4)OC3=O)c2c1 chembl_34, spark 5.5 5.5 4.0 [] [] ['Alkaloids'] gram-positive +UOWZTTBYAFJLKN-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CNCC4CCCCC4)OC3=O)c2c1 chembl_34, spark 5.5 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XWRACLKCQQOYOK-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CN4CCC(C)CC4)OC3=O)c2c1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NJYGGALUZKQCKW-UHFFFAOYSA-N COc1ccc2nc(C)cc(NC(=O)CN3CC(CNC4CCCC4)OC3=O)c2c1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ADMTVXWJORGRRW-UHFFFAOYSA-N O=C(N/N=C/Nc1ccc(C(=O)O)c(O)c1)c1ccc(C(F)(F)F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +OARBGAZRHKYIAK-UHFFFAOYSA-N O=C(N/N=C/Nc1ccc(C(=O)O)c(O)c1)c1cccc(C(F)(F)F)c1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +OLTMNWRIQLDMRW-UHFFFAOYSA-N O=C(N/N=C/Nc1ccc(C(=O)O)c(O)c1)c1ccc(F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +MVRCUWCYZHDURB-UHFFFAOYSA-N O=C(N/N=C/Nc1ccc(C(=O)O)c(O)c1)c1cccc(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JKOPIBJNNUWZCP-UHFFFAOYSA-N O=C(O)c1ccc(N/C=N/NC(=O)c2ccccc2F)cc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PAYDKKHLVRZOBK-XAZZYMPDSA-N O=C(N/N=C/N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(C(F)(F)F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KGEFDLNFKQQKQK-XAZZYMPDSA-N O=C(N/N=C/N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccc(C(F)(F)F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YQFPLRLPHPPJAT-CCVNUDIWSA-N O=C(N/N=C/N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LGYMLMNPHAQKTQ-CCVNUDIWSA-N O=C(N/N=C/N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccc(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IWSAIIQBHXRTTI-AMVVHIIESA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(/C=N/NC(=O)c4ccc(C(F)(F)F)cc4)CC3)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IUCLEAJMORPVNG-MZJWZYIUSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(/C=N/NC(=O)c4cccc(F)c4)CC3)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NTLAKVUGWXRCIB-ULJHMMPZSA-N COc1ccc(-c2csc(N/N=C3/CCCc4c(OC)cccc43)n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MYGFIZAEAAWGIW-ULJHMMPZSA-N COc1cccc2c1CCC/C2=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 5.0 [] [] [] acid-fast +MYVIBWYRUWCRIE-QJOMJCCJSA-N COc1cccc2c1CCC/C2=N/Nc1nc(-c2ccc(F)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PFSOTBPUIBEOAW-XLNRJJMWSA-N COc1cccc2c1CCC/C2=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 chembl_34 5.0 acid-fast +LTXYCTBYNFAEEA-KNBZMSCYSA-N Clc1ccc(Cn2cc(/C=N/Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c3ccccc32)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZRUFADCCSVYTQW-UHFFFAOYSA-N Fc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 chembl_34 6.0 [] [] [] acid-fast +WHLAEJILPYCWIW-WISRSGLLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CELTXTNXNWQNOK-CIKZQWCYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccccc3OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RQDZLUWQECGKOB-WXSWNSCVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc(OC)c(OC)c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KMXMBCOVXVOMSH-FCHFXORUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc(C)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QMHGEFCDMYMAJZ-PMIKYGOASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AHXSTVVCFJDLHS-PMIKYGOASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc(Cl)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WZVRKSNBELQGOG-PMIKYGOASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc(Br)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RWWYBKWCTXQJJT-KWQIELRJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc(Cl)cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TZDQQDHMFUOVFX-PMIKYGOASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 gram-positive +HBOJBWZSEFHCQP-KWQIELRJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 gram-positive +LTTZXDLXKOLTIZ-KYIKLDSFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KBCNOLWROPAMAI-MAQSQPFYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccccc3OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IIWTZAMTRCUJGV-UHWADTCCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc(OC)c(OC)c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VXHALSJFWXEAKS-LYUPNEJOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc(C)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VPLSNHPIAWAUPO-BKFZXZTBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GKYNUWLNXBVAJT-BKFZXZTBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc(Cl)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +INWVVZCTAMYCHM-UHFFFAOYSA-N CN1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc34)n2)CC1 chembl_34 4.0 4.0 4.0 fungi +AWXXWSHOXABHAO-UHFFFAOYSA-N CCN1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc34)n2)CC1 chembl_34 4.0 4.0 4.0 fungi +XFPQDAUNGNPJDM-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(c4ccccc4Cl)CC3)n2)cc1C(F)(F)F chembl_34 5.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IHMCHUTXBSULGE-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(c4cccc(Cl)c4Cl)CC3)n2)cc1C(F)(F)F chembl_34 5.0 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UZXMJTKVCQRUKA-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCCCC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PWAVZFPYSVVEGF-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCOCC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HNSZOKRONSLNAR-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(c4ccccc4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HJHUJCPKGAABLH-UHFFFAOYSA-N CC(=O)N1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc34)n2)CC1 chembl_34 5.0 5.0 4.0 gram-positive +WCFJJKGZIPPAIX-UHFFFAOYSA-N CC(C)N1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc34)n2)CC1 chembl_34 4.0 4.0 4.0 fungi +OTCWZVXLYSVPMM-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(c4ccccn4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BCMGMXNGZFOYAD-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(c4ncccn4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UJBVMVRSMCJCSB-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HVIPFNGZIKYYNP-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +IXOKSCWXWGNSQB-UHFFFAOYSA-N CC1CC(C)CN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ccnc4ccccc34)n2)C1 chembl_34 5.0 5.0 4.0 gram-positive +VQGVGZYZNGJUPH-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1C(F)(F)F chembl_34 4.5 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VMXXTKKQADBDCX-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)n2)cc1C(F)(F)F chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PZJBQILFLULXRM-BKFZXZTBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc(Br)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BCEMXGCLCYELMH-JHGSKXADSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc(Cl)cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XFYRMKJCAVMIRT-BKFZXZTBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 gram-positive +WGDPUQIIOAWEFF-JHGSKXADSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +LEQXIXLQSYPODS-NBQWOWCNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XMNKEIUMXGSZHK-ZVOUTFOLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccccc3OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WVCMNAATLNTSMM-DCWBIPHQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)c(OC)c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QPOLBSSZZCFAPF-WBJHESEKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(C)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RRJUFSRSVIOLQI-RUGMFAMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(F)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FTWFLWTUYOLDIM-RUGMFAMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(Cl)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GHAZMTDQCHCPRI-RUGMFAMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(Br)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QYRGDWQGMMJLMO-NQTIOGSQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(Cl)cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RUUOSZUEHDLNGT-RUGMFAMFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 gram-positive +IZYYKVIKAFGIGY-NQTIOGSQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +CINJWZSNABMVCB-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(c4ccccc4F)CC3)n2)cc1C(F)(F)F chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +GRNJULOQFVZVQL-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1C(F)(F)F chembl_34 5.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VAFPIRNDSGCQDP-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ccnc4ccccc34)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1C(F)(F)F chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PACCULHFMIQHHD-UHFFFAOYSA-N COc1ccc(CN2CCN(c3nc(Nc4ccc(C#N)c(C(F)(F)F)c4)nc(Oc4ccnc5ccccc45)n3)CC2)c(OC)c1OC chembl_34 5.0 5.0 5.0 fungi +LQGCMSOVTBMXRC-UHFFFAOYSA-N COc1ccc(N2CCN(c3nc(Nc4ccc(C#N)c(C(F)(F)F)c4)nc(Oc4ccnc5ccccc45)n3)CC2)cc1 chembl_34 5.0 5.0 5.0 fungi +KUWMPWIMCWPDDX-UHFFFAOYSA-N c1ccc2c(c1)CC1Sc3nncn3N=C21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MIGRUYYVSXOSAP-UHFFFAOYSA-N Cc1nnc2n1N=C1c3ccccc3CC1S2 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XDBKPTOOJLUTRK-UHFFFAOYSA-N CCc1nnc2n1N=C1c3ccccc3CC1S2 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +UBBXYJZIHOSESL-UHFFFAOYSA-N CCCc1nnc2n1N=C1c3ccccc3CC1S2 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LSDSMBVDLIMIDP-UHFFFAOYSA-N CC(C)c1nnc2n1N=C1c3ccccc3CC1S2 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BJDUWWGQZXRYQP-UHFFFAOYSA-N c1ccc(-c2nnc3n2N=C2c4ccccc4CC2S3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HEAZSEWMKZUOKH-UHFFFAOYSA-N Cc1cccc2c1CC1Sc3nncn3N=C21 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +NGJKNHNQNRKKDO-UHFFFAOYSA-N Cc1cccc2c1CC1Sc3nnc(C)n3N=C21 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +KXPVCUURJSTSMW-UHFFFAOYSA-N CCc1nnc2n1N=C1c3cccc(C)c3CC1S2 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WGKPXHVIHXSKAK-UHFFFAOYSA-N CCCc1nnc2n1N=C1c3cccc(C)c3CC1S2 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +LJNUBFIGLNGKLY-UHFFFAOYSA-N Cc1cccc2c1CC1Sc3nnc(C(C)C)n3N=C21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +HHVFKGWMNJODNQ-UHFFFAOYSA-N Cc1cccc2c1CC1Sc3nnc(-c4ccccc4)n3N=C21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JQMVEOCZKLBLBL-UHFFFAOYSA-N c1ccc2c3nn4cnnc4sc-3cc2c1 chembl_34 4.0 [] [] [] gram-positive +LTCLHHNCPRTEGC-UHFFFAOYSA-N Cc1nnc2sc3cc4ccccc4c-3nn12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QFQCJQFHDZDZNE-UHFFFAOYSA-N CCc1nnc2sc3cc4ccccc4c-3nn12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WFOZWEPFACZGEU-UHFFFAOYSA-N CCCc1nnc2sc3cc4ccccc4c-3nn12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LEOBEQFVTMMZAE-UHFFFAOYSA-N CC(C)c1nnc2sc3cc4ccccc4c-3nn12 chembl_34 4.0 [] [] [] gram-positive +CQVWRGJRMDRMMP-UHFFFAOYSA-N c1ccc(-c2nnc3sc4cc5ccccc5c-4nn23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CZPCFGLFIRSRLA-UHFFFAOYSA-N Cc1cccc2c3nn4cnnc4sc-3cc12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FMDHPPYEWXTZML-UHFFFAOYSA-N Cc1cccc2c3nn4c(C)nnc4sc-3cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UKESPSCVIBUWDK-UHFFFAOYSA-N CCc1nnc2sc3cc4c(C)cccc4c-3nn12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IIJPFRNIZOCKJA-UHFFFAOYSA-N CCCc1nnc2sc3cc4c(C)cccc4c-3nn12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VBHUMOVKVPXYDP-UHFFFAOYSA-N Cc1cccc2c3nn4c(C(C)C)nnc4sc-3cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KMDZTEBQWFNEIB-UHFFFAOYSA-N Cc1cccc2c3nn4c(-c5ccccc5)nnc4sc-3cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UREHORFQXIZWNH-UHFFFAOYSA-N c1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KWXJMGXJRNUIMO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1 chembl_34 4.0 fungi +SXXACKFAUWMRBK-UHFFFAOYSA-N Fc1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1 chembl_34 3.5 [] [] ['Alkaloids'] fungi +LAZDHJOKXLERBM-UHFFFAOYSA-N Clc1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GXOHXQVIVZNRPK-UHFFFAOYSA-N Cc1ccc(C2=Nn3c(CCC4CCCCC4)nnc3SC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LNDXGBJPESTGLQ-WMHQRMGPSA-N CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1ocnc31 chembl_34 5.0 ['Amphilectane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +BFNKOERVUNAPBP-WRFANHODSA-N CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(C)oc31 chembl_34 5.0 ['Amphilectane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +AHDIOVOPFAITIE-CWLKWCNXSA-N CSCCc1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C chembl_34 5.0 ['Amphilectane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ADSHTCDXJXKVFG-WMHQRMGPSA-N CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(CC(N)=O)oc31 chembl_34 5.0 ['Amphilectane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +QWRZRUWNANXFQJ-UQFXTHDASA-N CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc([C@@H](C)O)oc31 chembl_34 5.0 ['Amphilectane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +JTHOGJWTVIFYSK-XJNFMUPTSA-N CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(CCC(N)=O)oc31 chembl_34 5.0 ['Amphilectane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +XUVXGKQNQBLGRU-XJNFMUPTSA-N CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(CCC(=O)O)oc31 chembl_34 5.0 ['Amphilectane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +HMRZNWWJWIEOSW-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(F)cc43)s2)C(c2ccccc2)NC(=O)N1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FKYVFZHZUBIZGS-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)s2)C(c2ccccc2)NC(=O)N1 chembl_34, spark 4.0 4.0 4.0 fungi +ZEBNJSVPNQMMEM-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(Br)cc43)s2)C(c2ccccc2)NC(=O)N1 chembl_34, spark 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-negative +PJSGJFVVWSTOOK-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccccc43)s2)C(c2ccccc2)NC(=O)N1 chembl_34, spark 3.0 4.0 3.0 [] [] ['Alkaloids'] fungi +FXUVTSJROUOPRE-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(Cl)cc43)s2)C(c2ccccc2)NC(=S)N1 chembl_34, spark 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-negative +LTTSGSFMIBTVAK-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(F)cc43)s2)C(c2ccccc2)NC(=S)N1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +OKDZABVXRVYQJQ-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)s2)C(c2ccccc2)NC(=S)N1 chembl_34, spark 4.0 4.0 4.0 fungi +FGLACWMFRFEQDP-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(Br)cc43)s2)C(c2ccccc2)NC(=S)N1 chembl_34, spark 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-negative +YESNZYKVWZNWRW-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccccc43)s2)C(c2ccccc2)NC(=S)N1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +YHNCITGLANXBPN-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(Cl)cc43)s2)C(c2ccccc2)NC(=O)N1 chembl_34, spark 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-negative +IBTZABDQDIDSEZ-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(I)cc43)s2)C(c2ccccc2)NC(=S)N1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-negative +ZVWDNBQYGBUOTH-UHFFFAOYSA-N CC1=C(c2nnc(/N=C3\C(=O)Nc4ccc(I)cc43)s2)C(c2ccccc2)NC(=O)N1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-negative +GAIBLDCXCZKKJE-RGZOGPIRSA-N C=C1/C=C/[C@@H](C(C)C)CC/C(C)=C/CC1 chembl_34 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +KCXCSXLUYCTARV-UHFFFAOYSA-N O=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +BOTJVKBBUITCAH-UHFFFAOYSA-N CCn1ccc(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +GGLTXLVORITVKE-UHFFFAOYSA-N CCn1ccc(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HFDPKCFELCMROV-UHFFFAOYSA-N CC1CN(c2c(F)cc3c(=O)ccn(C4CC4)c3c2F)CCN1 chembl_34 4.0 4.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +HTLTVXLIJLGWPW-UHFFFAOYSA-N N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cc2ccccc2nc1N1CCOCC1 chembl_34, spark 4.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FRGMRSIDDFYOMG-UHFFFAOYSA-N Cc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)cc2c1 chembl_34, spark 3.0 4.0 3.0 gram-negative +SFQIJFUWLGOSQE-UHFFFAOYSA-N COc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)cc2c1 chembl_34, spark 4.0 4.0 3.5 gram-positive +MLUMYRAGAJIYTC-UHFFFAOYSA-N N#CC1=C(N)Oc2cc(O)ccc2C1c1cc2ccccc2nc1N1CCOCC1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NPXYCDKYQFAXNE-UHFFFAOYSA-N Cc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4cc(O)ccc43)cc2c1 chembl_34, spark 3.0 4.0 gram-negative +WMUPTDJLXSQLRV-UHFFFAOYSA-N COc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4cc(O)ccc43)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +LHMLOTFZBOIGMT-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc2ccccc2nc1N1CCOCC1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BHDJMQFABDZPRW-UHFFFAOYSA-N Cc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +VSAWUKYBHPBXHF-UHFFFAOYSA-N COc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +FKAFNOCGSHRRAB-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cc2ccccc2nc1N1CCOCC1 chembl_34, spark 4.0 4.0 3.0 gram-positive +MLZNGNHRXLXMHY-UHFFFAOYSA-N Cc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.5 gram-positive +OLBMOZNPDAOQDT-UHFFFAOYSA-N COc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 3.0 3.5 gram-positive +OCCGYKJNLNRHBN-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C(c1cc3ccccc3nc1N1CCOCC1)C(C#N)=C(N)O2 chembl_34, spark 4.0 4.0 3.5 gram-positive +IVHYRKLXXSRUEO-UHFFFAOYSA-N Cc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4cc(C)oc(=O)c43)cc2c1 chembl_34, spark 3.0 4.0 3.5 gram-negative +ZFGZTQFAAMRCJW-UHFFFAOYSA-N COc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4cc(C)oc(=O)c43)cc2c1 chembl_34, spark 4.0 4.0 3.5 gram-positive +UBQKNYWMFYMPKR-UHFFFAOYSA-N N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc2ccccc2nc1N1CCOCC1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JTPLEUUEJMMMAK-UHFFFAOYSA-N Cc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2c1 chembl_34, spark 3.0 4.0 3.0 gram-negative +TWQLNRKWSKQNDR-UHFFFAOYSA-N COc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2c1 chembl_34, spark 4.0 3.0 3.5 gram-positive +KYDVPUWTNKRUFQ-UHFFFAOYSA-N Cc1n[nH]c2c1C(c1cc3ccccc3nc1N1CCOCC1)C(C#N)=C(N)O2 chembl_34, spark 4.0 4.0 3.0 gram-positive +ALPWJFJJCSKBIR-UHFFFAOYSA-N Cc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +XWSBKCIDGUOXGD-UHFFFAOYSA-N COc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)cc2c1 chembl_34, spark 4.0 4.0 3.5 gram-positive +VHHMTOPBZXVJHT-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)C1c1cc2ccccc2nc1N1CCOCC1 chembl_34, spark 3.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +IBCQPQAYWYKDGU-UHFFFAOYSA-N Cc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)OC4=C3C(=O)c3ccccc3C4=O)cc2c1 chembl_34, spark 4.0 4.0 gram-positive +KVFUTDCRETZWKZ-UHFFFAOYSA-N COc1ccc2nc(N3CCOCC3)c(C3C(C#N)=C(N)OC4=C3C(=O)c3ccccc3C4=O)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +UDWSABBWZXKLLQ-UHFFFAOYSA-N COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1 chembl_34 6.0 [] [] [] acid-fast +QZTRQALLHJUDKH-KGXZHFCSSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)C(C)(C)C)c4)c(=O)oc3c2C)OC1(C)C chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HNGYPDJBPLLSNZ-NCEBNXOZSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)[C@H](C)OC(C)=O)c4)c(=O)oc3c2C)OC1(C)C chembl_34, spark 5.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +CNKSLFPCEXWKAX-KRILQTMBSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)CNC(C)=O)c4)c(=O)oc3c2C)OC1(C)C chembl_34, spark 5.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NSGRRQVZRYDBKP-KRILQTMBSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)CCC(=O)O)c4)c(=O)oc3c2C)OC1(C)C chembl_34, spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QRNRXSBSRXYRDB-KRILQTMBSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)CCCS(N)(=O)=O)c4)c(=O)oc3c2C)OC1(C)C chembl_34, spark 5.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PWKSZEUIJZDUKO-KGXZHFCSSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN5CCCC5)c4)c(=O)oc3c2C)OC1(C)C chembl_34, spark 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QZHUVKROOJOSSE-ROUUACIJSA-N O=C(C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCc2[se]nnc21)c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IDHSHRRTABDYJR-ROUUACIJSA-N O=C(C[C@@H](c1ccccc1)[C@@H]1CCCc2[se]nnc21)c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CJIDSTJYMQQSIH-OALUTQOASA-N COc1ccc(C(=O)C[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UVKFNFSNIIPYJE-ROUUACIJSA-N O=C(C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCc2[se]nnc21)c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DFVBZSIECCMJKN-OALUTQOASA-N Cc1ccc(C(=O)C[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +RZZXAPCOTMNMFE-OALUTQOASA-N Cc1ccc(C(=O)C[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JSTIAVUVAFPQKP-OALUTQOASA-N COc1ccc(C(=O)C[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PZZUANPVKWMDHF-WMZOPIPTSA-N Clc1ccc(-c2nn[se]c2[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FFQFFUCLHZUICX-HKUYNNGSSA-N COc1ccc(-c2nn[se]c2[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CZYFPLLUWQOXCW-ROUUACIJSA-N O=C(C[C@@H](c1ccccc1)[C@@H]1CCCc2[se]nnc21)c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FYVYQSQSRPTVRI-OALUTQOASA-N Cc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZSQQSEMQMIJTOH-HKUYNNGSSA-N Cc1ccc([C@H](c2[se]nnc2-c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WMNROGZVZSYGOC-HKUYNNGSSA-N Cc1ccc(-c2nn[se]c2[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HHWBATSZWDJTPG-VXKWHMMOSA-N O=C(C[C@@H](c1ccccc1)[C@@H]1CCCc2[se]nnc21)c1ccc2ccccc2c1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +UKUVTAAGBTUPJJ-OALUTQOASA-N COc1ccc([C@H](CC(=O)c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NEONOHOWAJXFBC-WMZOPIPTSA-N c1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YVDFHFJEJNBUIG-WMZOPIPTSA-N Clc1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BYCUKQMKBBEZOZ-HKUYNNGSSA-N COc1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JKDSKSSCBFEDKA-UNMCSNQZSA-N c1ccc([C@H](c2[se]nnc2-c2ccc3ccccc3c2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +LQCBYVIDCLWBLM-HKUYNNGSSA-N Cc1ccc(-c2nn[se]c2[C@@H](c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +XYIJEBJPOTZYPB-WMZOPIPTSA-N Clc1ccc([C@H](c2[se]nnc2-c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +ZSLXQJPJIYLWIO-HKUYNNGSSA-N COc1ccc([C@H](c2[se]nnc2-c2ccccc2)[C@@H]2CCCc3[se]nnc32)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SAEILLXFGWMNLW-NFJVIFTASA-N C[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 ['Pregnane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +OAKAVYAUTSENJX-YDDBCJSBSA-N CN[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)NC)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 chembl_34 5.0 ['Pregnane steroids', 'Steroidal alkaloids'] ['Steroids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +SOMAIRXWQHXDOL-NMQWMWRVSA-N C[C@@H](NCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +ALMYAMWSYKJPTA-DPAQBDIFSA-N C[C@@H](NCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XMYRRSMFQDXAEH-AXYOXNHISA-N C[C@@H](NCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +YDINGMLYXAPYIS-BWVDWJPHSA-N C[C@@H](NCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +WJWOEQVNBJYDRI-IJXDZZBXSA-N C[C@@H](NCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RHFMPFYHCIWDMP-QQCVONIASA-N C[C@@H](NCCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RDMFXOSTIVUSSQ-FLRGOTCDSA-N C[C@@H](NCCCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 6.0 5.75 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WSWGGMKOOXYGQZ-YZJOJRLISA-N C[C@@H](NCCCCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SKFYGWPPDWYNPR-UATRQTRPSA-N C[C@@H](NCCCCCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VZHOJLAXXXBSNW-PUVOHQKXSA-N C[C@@H](NCCCCCCCCCCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCCCCCCCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SKMLVCMFCIIVME-UHFFFAOYSA-N Oc1ccc(CCc2nnc3n2N=C(c2ccccc2)CS3)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +INRAGWFTIVDGPQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(CCc4ccc(O)cc4)nnc3SC2)cc1 chembl_34 4.0 fungi +PNJKYYTYLHWOCW-UHFFFAOYSA-N Oc1ccc(CCc2nnc3n2N=C(c2ccc(F)cc2)CS3)cc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +MPKBKYGHIXYJRW-UHFFFAOYSA-N Oc1ccc(CCc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +LIBXCJAQKSDUSV-UHFFFAOYSA-N Cc1ccc(C2=Nn3c(CCc4ccc(O)cc4)nnc3SC2)cc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +QPTXRNYONDDBEL-UHFFFAOYSA-N O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2ccccc21 chembl_34 4.0 5.0 ['Anthraquinones and anthrones', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] fungi +ROKWUVQDWFGBBM-UHFFFAOYSA-N Cc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 chembl_34 5.0 5.0 5.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +PYFQIEMRUMWARR-UHFFFAOYSA-N COc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +NOBSLXKSKAWNTA-UHFFFAOYSA-N Cc1cc(C)cc(OC2=C(Cl)C(=O)c3ccccc3C2=O)c1 chembl_34 5.0 4.0 5.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +QYMZILLOGDHSFB-UHFFFAOYSA-N O=C1C(Cl)=C(Oc2ccc(Cl)cc2)C(=O)c2ccccc21 chembl_34 4.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +ZZOFVLJORAWMTE-UHFFFAOYSA-N O=C1C(Cl)=C(Oc2cccc3ccccc23)C(=O)c2ccccc21 chembl_34 5.0 4.0 5.0 ['Anthraquinones and anthrones', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] fungi +LCEQMUPOBPPCOJ-UHFFFAOYSA-N O=c1c2oc3ccccc3oc=2c(=O)c2ccccc12 chembl_34 5.0 4.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IKVNUXYNTKPCAJ-UHFFFAOYSA-N O=C1C(Cl)=C(Oc2ccccc2OC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 chembl_34 4.0 ['Anthraquinones and anthrones', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] fungi +IAKRBGZFQVLMFP-UHFFFAOYSA-N Cc1ccc(OC2=C(Sc3ccccc3)C(=O)c3ccccc3C2=O)cc1 chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +BBXNOXLSDZESTI-UHFFFAOYSA-N Cc1ccc(OC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +XIQHBEKYZNVUJT-UHFFFAOYSA-N Cc1ccc(OC2=C(Nc3ccccc3)C(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 4.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +QKINIMTZORONMA-UHFFFAOYSA-N Cc1cc2c(cc1OC1=C(O)C(=O)c3ccccc3C1=O)C(=O)c1ccccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] fungi +IYTYHEBRFFXNBS-UHFFFAOYSA-N O=C1C(Cl)=C(Oc2ccc3ccccc3c2)C(=O)c2ccccc21 chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +QWPZNMBAWROMHL-UHFFFAOYSA-N Cc1nnsc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QNTQHIGZROYIQD-UHFFFAOYSA-N Cc1nnsc1C(=O)NNC(=S)Nc1ccccc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +VYROMPRGTQUTQW-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccccc1Br)c1cc2ccccc2[nH]1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZMQIILGHBGXYHL-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(F)cc1F)c1cc2ccccc2[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CCVDFNNXXUKERN-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(F)cc1)c1cc2ccccc2[nH]1 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NOYYDENCABIMDX-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccccc1F)c1cc2ccccc2[nH]1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NPHJPVMIUIJSGB-UHFFFAOYSA-N Cc1nnsc1C(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-positive +WGDYVTXYOPYPJO-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2[nH]1 chembl_34 4.0 gram-positive +PTRKYPLLCBXCPO-UHFFFAOYSA-M CCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 7.0 4.0 gram-positive +WDKIWYCJZQILCH-UHFFFAOYSA-M CCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 7.0 4.0 gram-positive +PIIPZUMGSJVVST-UHFFFAOYSA-M CCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 7.0 4.0 gram-positive +YZJOOXCSYPNAAI-UHFFFAOYSA-M CCCCCCCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 7.0 gram-positive +UFFUJXVSJMHDNB-UHFFFAOYSA-M CCCCCCCCn1n[n+](CC)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 7.0 gram-positive +JTNZPPUDLUHMKK-OXOXDDDLSA-N CSCCC(NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1 chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PFQJDFHXAAKTJH-AMFJHNMHSA-N CSCCC(NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)C(C)N(C)C(=O)C(Cc1cccc(O)c1)N(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +PHGAZGLGLBFQFN-RYJKXKJDSA-N CSCCC(NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)C(C)N(C)C(=O)C(Cc1cccc(O)c1)NC(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +UGRWPMKJRDIUNG-UHFFFAOYSA-N CCOC(=O)c1c(N)nc2c(c1-c1cccs1)CCc1c-2[nH]c2ccc(C)cc12 chembl_34 5.0 5.0 4.0 [] [] [] gram-positive +TTYYHCONBDEOBH-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1cccs1 chembl_34 5.0 5.0 4.0 gram-positive +UKXUKRILXRLVQF-UHFFFAOYSA-N CCOC(=O)c1c(N)nc2c(c1-c1cc3ccccc3nc1Cl)CCc1c-2[nH]c2ccc(C)cc12 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZDPCDOMEDVBWIS-UHFFFAOYSA-N CCOC(=O)c1c(N)nc2c(c1-c1cccnc1)CCc1c-2[nH]c2ccc(C)cc12 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CRDRLRLILIFJRN-UHFFFAOYSA-N CCOC(=O)c1c(N)nc2c(c1-c1ccc(N(C)C)cc1)CCc1c-2[nH]c2ccc(C)cc12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZKFKYQOEPJCBCT-UHFFFAOYSA-N CCOC(=O)c1c(N)nc2c(c1-c1ccc(Br)cc1)CCc1c-2[nH]c2ccc(C)cc12 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RXVQEVAHTMAKJK-UHFFFAOYSA-N CCOC(=O)c1c(N)nc2c(c1-c1ccccc1)CCc1c-2[nH]c2ccc(C)cc12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FMJQXBGMVBQQKI-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1cc2ccccc2nc1Cl chembl_34 5.0 5.0 gram-positive +FZXDUIPMAHEHRL-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1cccnc1 chembl_34 4.0 4.0 gram-positive +YOFPBPHOULVZCP-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1ccc(N(C)C)cc1 chembl_34 4.0 4.0 gram-positive +PGQITHTTWMLSHR-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1ccc(Br)cc1 chembl_34 5.0 5.0 gram-positive +HRKNZWYZIBZJIM-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCc1c-3nc(N)c(C#N)c1-c1ccccc1 chembl_34 4.0 4.0 gram-positive +DDLYOXCLOXCDSG-GLJFNCHPSA-N CC/C=C/[C@H]1C/C=C/C=C\[C@H](O)C[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1 chembl_34 6.0 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OYPWVSHNWVXFOC-NUOKWNRSSA-N CC/C=C/[C@H]1C/C=C/C=C\[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1 chembl_34 5.0 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YHRYKMQBQALRPC-NBRNKRCBSA-N CC/C=C/[C@H]1C/C=C/C=C\[C@H](OC)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1 chembl_34 5.0 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GGHLKXROIQRFNN-XETSXGHESA-N c1ccc(-c2cs/c(=N\N=C3\C4CCCC3[C@H](c3ccccc3)N[C@@H]4c3ccccc3)[nH]2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HOGSQEWELXVTOA-WTVFHOFLSA-N Fc1ccc([C@H]2N[C@@H](c3ccc(F)cc3)C3CCCC2/C3=N/N=c2/[nH]c(-c3ccccc3)cs2)cc1 chembl_34 4.5 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QRPAEFZDWGJOKY-WTVFHOFLSA-N Fc1cccc([C@H]2N[C@@H](c3cccc(F)c3)C3CCCC2/C3=N/N=c2/[nH]c(-c3ccccc3)cs2)c1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OKTRLPUBQWEAAE-WTVFHOFLSA-N Clc1ccc([C@H]2N[C@@H](c3ccc(Cl)cc3)C3CCCC2/C3=N/N=c2/[nH]c(-c3ccccc3)cs2)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SJAPHSDDMZHFIP-ZCRFOOEOSA-N Clc1ccccc1[C@H]1N[C@@H](c2ccccc2Cl)C2CCCC1/C2=N/N=c1/[nH]c(-c2ccccc2)cs1 chembl_34 4.5 5.0 4.0 [] [] ['Alkaloids'] gram-negative +LLFFWNDAGBRWSY-DHFBMCMKSA-N Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)C3CCCC2/C3=N/N=c2/[nH]c(-c3ccccc3)cs2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VIMJKHJGDCWOMC-DHFBMCMKSA-N COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)C3CCCC2/C3=N/N=c2/[nH]c(-c3ccccc3)cs2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +HZKPESSURMFYLN-AVOBBXHSSA-N c1ccc(-c2cs/c(=N\N=C3\C4CCCC3[C@H](c3ccccc3)N[C@@H]4c3ccccc3)n2-c2ccccc2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AAHROOPQKUKRIS-UOYGVPFZSA-N Fc1ccc([C@H]2N[C@@H](c3ccc(F)cc3)C3CCCC2/C3=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HVXVGRJCGZIFOY-UOYGVPFZSA-N Fc1cccc([C@H]2N[C@@H](c3cccc(F)c3)C3CCCC2/C3=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)c1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +LDRWQKOBOBKCFE-UOYGVPFZSA-N Clc1ccc([C@H]2N[C@@H](c3ccc(Cl)cc3)C3CCCC2/C3=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1 chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +ZGZGIQAAPANSJL-TXNBCWFRSA-N Cc1[nH]cnc1/C=N/NC(=O)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 6.0 6.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VBOMOOSVDDYMQO-OXUBWTJQSA-N COc1ccc2[nH]cc(/C=N/NC(=O)c3cnc4c(C(F)(F)F)cccc4c3O)c2c1 chembl_34, spark 6.0 7.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ODAGBRVIBRVSAN-HCBMXOAHSA-N COC(=O)Cc1cc(/C=N/NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)co1 chembl_34, spark 5.0 5.5 5.0 [] [] ['Alkaloids'] gram-negative +IDPUZVHSPWKFQO-RREIPUBJSA-N O=C(N/N=C/c1cnc[nH]1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 6.0 6.5 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +MZEOGBAUXSMTBX-OXUBWTJQSA-N Cc1cccc2c(/C=N/NC(=O)c3cnc4c(C(F)(F)F)cccc4c3O)c[nH]c12 chembl_34, spark 6.0 7.0 6.0 [] [] ['Alkaloids'] gram-negative +QRWNDDFOCQNIEY-GYRAYZOKSA-N Cn1nnc2cc(/C=N\NC(=O)c3cnc4c(C(F)(F)F)cccc4c3O)ccc21 chembl_34, spark 6.0 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GCFFGSWCVWQINH-NUGSKGIGSA-N O=C(N/N=C/N1C=c2cnoc2=CC1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 5.5 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VQKSJEWDJCRXFY-UYOCIXKTSA-N Cn1cccc1/C=N\NC(=O)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 6.0 7.0 6.0 [] [] ['Alkaloids'] gram-negative +NHEFVFJRVIKQLH-YCPBAFNGSA-N O=C(N/N=C/c1ccc2c(c1)CCO2)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OWTWLFPAVNDBHD-ZNLRHDTNSA-N COc1ccc(/C=N/NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)c(F)c1 chembl_34, spark 6.0 7.0 5.0 [] [] ['Alkaloids'] gram-negative +URURDSUJHUYUST-JBQSXSRFSA-N O=C(N/N=C/c1ccc(OC(F)(F)C(F)F)cc1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BIRQQBXSUJFZOJ-PGGKNCGUSA-N CSc1ccccc1/C=N/NC(=O)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +IIZXWSUJWKHEDP-HCBMXOAHSA-N O=C(N/N=C/c1cc(F)ccc1O)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 6.0 7.0 5.0 [] [] ['Alkaloids'] gram-negative +NFNJNYZAYKYWKS-PGGKNCGUSA-N COc1ccc(/C=N/NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1 chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PRSYLYDCQXOXCI-KTZMUZOWSA-N COc1ccc(/C=N/NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1O chembl_34, spark 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RBNLIJIPGJFHOS-LIMNOBDPSA-N O=C(N/N=C/c1ccncc1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 5.0 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +CHFMSHZYJZHMJQ-PGGKNCGUSA-N Cc1ccc(/C=N/NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1 chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XNVFAHUXJRCCHO-UHFFFAOYSA-N O=C(NNC(=S)Nc1cccnc1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 5.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +IFCAYSMZRPZLLC-UHFFFAOYSA-N O=C(NNC(=S)Nc1cccc(Cl)c1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 6.0 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CMPIFZFOUHUPRI-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccccc1F)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 6.0 7.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MDOIXDJUVFEESO-UHFFFAOYSA-N Cc1ccc(NC(=S)NNC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GNLKEVUMPFNMOX-UHFFFAOYSA-N COc1ccc(NC(=S)NNC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1 chembl_34, spark 6.0 5.5 5.0 [] [] ['Alkaloids'] gram-positive +KRYUWQYBNAPGMN-UHFFFAOYSA-N Cc1cc(C)cc(NC(=O)NNC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)c1 chembl_34, spark 6.0 6.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VPXGHZWAQFQMGE-UHFFFAOYSA-N O=C(NNC(=O)c1cnc2c(C(F)(F)F)cccc2c1O)Nc1cccc(Cl)c1 chembl_34, spark 6.0 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YYQWRRGZMCHMMG-UHFFFAOYSA-N COc1ccc(NC(=O)NNC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1 chembl_34, spark 6.0 7.0 5.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HAXZMPAZMQRPNB-UHFFFAOYSA-N Cc1ccc(NC(=O)NNC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1 chembl_34, spark 6.0 7.0 5.0 [] [] ['Alkaloids'] gram-negative +OMUNTYMFRSSYGW-UHFFFAOYSA-N CCc1ccc(NC(=O)NNC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1 chembl_34, spark 5.0 5.5 5.0 [] [] ['Alkaloids'] gram-negative +SMGFYRJTHUJGEK-RFMLIELPSA-N CC1=C[C@@]2(O)C(=O)[C@@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C/2[C@@H]1O)C3(C)C chembl_34 5.0 ['Casbane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZFDMXNDICCVTAD-UHDCMSQOSA-N C[C@H]1C[C@@H]2[C@H](CC[C@](C)(O)/C=C3\[C@H](O)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C chembl_34 5.0 5.0 ['Lathyrane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OGXQPHQYRPCYJC-UHFFFAOYSA-N O=C1Nc2ccccc2C1C(C(=O)c1ccccc1)c1c[nH]c2ccccc12 chembl_34, spark 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LIGNDVKIBBIOOH-UHFFFAOYSA-N N#Cc1ccc2[nH]cc(C(C(=O)c3ccccc3)C3C(=O)Nc4ccccc43)c2c1 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KAZJGRODHBLIRJ-UHFFFAOYSA-N Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C(C(=O)c1ccccc1)C1C(=O)Nc2ccccc21 chembl_34, spark 4.0 4.0 gram-positive +MEJJUXBGNDCWPO-UHFFFAOYSA-N Cn1cc(C(C(=O)c2ccccc2)C2C(=O)Nc3ccccc32)c2ccccc21 chembl_34, spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OEROHWACZCZDEQ-UHFFFAOYSA-N O=C1Nc2ccccc2C1C(C(=O)c1ccccc1)c1c[nH]c2ccc(Br)cc12 chembl_34, spark 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JSRIHPSOTRAYNB-UHFFFAOYSA-N O=C1Nc2ccccc2C1C(C(=O)c1ccccc1)c1c[nH]c2ccc([N+](=O)[O-])cc12 chembl_34, spark 4.0 4.0 gram-positive +MBDSAJRWZAEKCT-UHFFFAOYSA-N COC(=O)c1ccc2[nH]cc(C(C(=O)c3ccccc3)C3C(=O)Nc4ccccc43)c2c1 chembl_34, spark 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZSOPWAACAQIJAD-UHFFFAOYSA-N Cc1[nH]c2ccccc2c1C(C(=O)c1ccccc1)C1C(=O)Nc2ccccc21 chembl_34, spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WIHJWZSQXPIACN-UHFFFAOYSA-N O=C1Nc2ccccc2C1C(C(=O)c1ccccc1)c1c[nH]c2ccc(Cl)cc12 chembl_34, spark 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QORHHAPWEMINMT-UHFFFAOYSA-N O=C1Nc2ccccc2C1C(C(=O)c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 chembl_34, spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XJHXLMVKYIVZTE-SYXTZQFUSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WJONQFWXMNCHLJ-ZWPLRNNUSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cc(F)c(F)cc3F)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GJNIAVXMCPWUDC-GDUMQMLCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(Cl)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OHOUQNMNTJVGSH-GDUMQMLCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(Cl)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +STTWTRUGKNCCSM-GDUMQMLCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccccc3Cl)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ODSZYKPPOIRHIM-ILTFLGTESA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(Cl)c(Cl)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QTKBIAJVAOQXDP-ILTFLGTESA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(Cl)cc3Cl)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DNVMVHYOYMBZKC-GDUMQMLCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(Br)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MDIRMWSNBLCICT-GDUMQMLCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(Br)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FFZPNVPIHYAYOF-GDUMQMLCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccccc3Br)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QNJHCSXVFYWOCV-BOLYLCDMSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(OC)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DJNQVKKHZMRORN-WAQWWVMASA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(C(C)C)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NMHZLGRLBLXYEM-WURSCLDMSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc4ccccc34)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OJVDYSYUXFYIMV-WURSCLDMSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc4ccccc4c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JXZYJOKDKFCLRL-FRKGDXKOSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccccc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MUNHZPGSTZJSJS-CPPUHIKRSA-N CCCCCCOc1ccc(CN[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(O)cc(O)cc5[C@H](C(=O)O)NC4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJDFMRUCTLCTMT-FRKGDXKOSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(Sc4ccccc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VHFGEBVPHAGQPI-AMQJZLNPSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +USMDSNOJUHDTCO-UVVSRPNCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(Oc4ccc(OC)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HIOHRLMUBHKKPX-UVVSRPNCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(Oc4cccc(OC)c4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YTLGYSQNZITSSP-WAGBFMGFSA-N CCCCCCCCOc1ccc(CN[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(O)cc(O)cc5[C@H](C(=O)O)NC4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JVDXVBGUXSKMIL-IIYLMNDNSA-N CCCCCCCCCOc1ccc(CN[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O[C@H]4C[C@](C)(N)[C@H](O)[C@H](C)O4)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(O)cc(O)cc5[C@H](C(=O)O)NC4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AWBNSFAPXVXAIM-SQLXVBKRSA-N CCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@H](C(=O)O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WDWXJXDDUCRVHX-RFBOXSHPSA-N CCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@H](C(=O)O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JNFLUDFNVXGKRP-MDJATBQRSA-N CCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@H](C(=O)O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KDIRCNSRPPLJTJ-ZRNWRMBHSA-N CCCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@H](C(=O)O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UDOFFYVGUOIFMW-FKIWLCMPSA-N CCCCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@H](C(=O)O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YTPWPEGAWFMAOM-IHWGOTMWSA-N CCCCCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@H](C(=O)O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QSDTVXAQYORPJB-ALIJDQJESA-N CCCCCCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@H](C(=O)O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GSINGYAJYBJJQQ-XBBSPRFLSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc4[C@H](C(=O)O)NC3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DCLVTKOYLBLCDO-WQRITLIYSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NC/C=C/c3ccccc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BWLGLVMXALOLED-ZHHLHJNVSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccs3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GUONDQXUYPINNR-UHFFFAOYSA-N Cc1nnsc1C(=O)NNC(=S)Nc1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WBLFKLCTYDLITH-UHFFFAOYSA-N Cc1nnsc1C(=O)NNC(=S)Nc1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DULIYAZSGMJDCH-UHFFFAOYSA-N Cc1nnsc1C(=O)NNC(=S)Nc1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QEYFLALTPQUHBE-UHFFFAOYSA-N Cc1nnsc1C(=O)NNC(=S)Nc1cc(F)ccc1F chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +AAHLHPHGNHGNKC-UHFFFAOYSA-N Cc1nnsc1C(=O)NNC(=S)Nc1ccc(F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JYIAWCKUBLMMFX-UHFFFAOYSA-N Cc1nnsc1C(=O)NNC(=S)Nc1cccc(F)c1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +SIAZHYJHLDJXPK-UHFFFAOYSA-N O=C1C(Sc2ncccn2)=C(Sc2ncccn2)C(=O)c2ccccc21 chembl_34 4.0 3.0 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QBUTVXDORVKJGE-UHFFFAOYSA-N O=C1C(SCCCCO)=C(SCCCCO)C(=O)c2ccccc21 chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +VEXIKWCWTMOSPE-UHFFFAOYSA-N CCOC1=C(SCCCCO)C(=O)c2ccccc2C1=O chembl_34 4.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +ZECVYFCFENKZHP-UHFFFAOYSA-N O=C1C(SCCCCCCCCCO)=C(SCCCCCCCCCO)C(=O)c2ccccc21 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +BVOJJNBAKRNADC-UHFFFAOYSA-N O=C1C(SCc2ccc(Cl)cc2)=C(SCc2ccc(Cl)cc2)C(=O)c2ccccc21 chembl_34 5.0 4.0 [] [] [] fungi +UODLWHDAMVBSGI-UHFFFAOYSA-N O=C1C(Sc2nc3ccc([N+](=O)[O-])cc3s2)=C(Sc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)c2ccccc21 chembl_34 5.0 4.0 fungi +KHVUQOZLYSKFPV-UHFFFAOYSA-N O=C1C(Cl)=C(SCc2ccc(Cl)cc2)C(=O)c2ccccc21 chembl_34 5.0 3.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +MRBQKFYNUIKQHN-UHFFFAOYSA-N O=C1C(SCc2ccco2)=C(SCc2ccco2)C(=O)c2ccccc21 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +CQNGCTISKVVJFA-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4)cc3OC[C@@H]12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TWCGTQXPHSAPHJ-GMAHTHKFSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccccc5[N+](=O)[O-])CC4)cc3OC[C@@H]12 chembl_34 5.0 gram-positive +SCLQJNYCFARHEM-UNMCSNQZSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccncc5)CC4)cc3OC[C@@H]12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KEVJSMJDCZHHHI-UNMCSNQZSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5cccnc5)CC4)cc3OC[C@@H]12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KTBUFZLYTFVTAF-UNMCSNQZSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccccn5)CC4)cc3OC[C@@H]12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHYLNVIFPZPDGO-FPOVZHCZSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccco5)CC4)cc3OC[C@@H]12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FHKSGJYDZOEJOF-FPOVZHCZSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccoc5)CC4)cc3OC[C@@H]12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LJFVTYSCXHNHBR-ICSRJNTNSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCN(Cc5ccc([N+](=O)[O-])o5)CC4)cc3OC[C@@H]12 chembl_34 5.0 gram-positive +WOZDZNLUCNKHOZ-ZFWWWQNUSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccs4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IAKCISATNZLRBU-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccsc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HWEPMJUMFVTDNZ-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccccc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZASXUEGSBXBMEY-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccc([N+](=O)[O-])c4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +SWXWZYSSCMGZLL-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)cc4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +IRSOGRXJSDRMQV-ICSRJNTNSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(C)=O)cc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +IGRNLWIBKYNJKP-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccc(N)c4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XPMSLAJZUDDWKM-RDJZCZTQSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccncc4)cc3OC[C@@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BOJZPVBSBZULDI-RDJZCZTQSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3OC[C@@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JDPFGPAQTKVUTF-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc([N+](=O)[O-])nc4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +ZCGGXOWJUQLYTA-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +NGYBRLIEXSPSAZ-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(C)=O)nc4)cc3OC[C@@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XTXGTHRNLLJWHM-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OCXLNZAETCAMGK-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncnc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ILGPRVANDSWYPF-HOCLYGCPSA-N COc1ncc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)c(OC)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YXORVXWHONPEGC-ZFWWWQNUSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cnc(N)nc4)cc3OC[C@@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KBEPJKXDIDHBSU-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cnc(C#N)nc4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +URLQFPQUJWHASU-RDJZCZTQSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccncc4)cc3OC[C@@H]12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MWLSOPZILZXFRJ-RDJZCZTQSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4cccnc4)cc3OC[C@@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BCAYKMHLFZOAKY-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(C#N)nc4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +SYHLSLAUWURRND-RDJZCZTQSA-N COc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ONWQZFCNCGDEBS-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(NC(C)=O)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YHRXEBBAMVZABU-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnn(C)n5)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JKSJOPQNSTYSAK-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5nnnn5C)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YRNWPJSLWWODCC-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-c5noc(C)n5)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ONKDYEOEOGLFMG-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(CC#N)nc4)cc3OC[C@@H]12 chembl_34 7.0 gram-positive +INMHWZJBTRJXII-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5(C#N)CC5)nc4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +AJEVRRJYXPXVLD-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5(N)CC5)nc4)cc3OC[C@@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UQWIUVZZSZBBBW-ICSRJNTNSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCNCC5)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ALRFLIHQIQJGIT-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(=O)N(C)C)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KFLPQMISNNXYOH-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5cncn5)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LIBIXDXWORZCQM-ICSRJNTNSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +SNRWRPYVDIGGBA-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(F)(F)F)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HOWVWKUCPNYNEH-WMZOPIPTSA-N COC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)cn1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NNXQWLCEFCFQJN-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JVCHYFJEZOAQCP-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncc(C#N)c4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +KNWILMGTXDXKDG-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)cn4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +DNRIJIIPXYHOPM-WMZOPIPTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cc(C#N)ccn4)cc3OC[C@@H]12 chembl_34 6.0 gram-positive +INSPJULBDMXNEI-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncc(C(C)=O)c4)cc3OC[C@@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MRSNFMYZYPHLIR-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(C)=O)cn4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YAGWESJABBPKTO-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncc(N5CCOC5=O)c4)cc3OC[C@@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QTXSVTWKIJGJQO-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)cn4)cc3OC[C@@H]12 chembl_34 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +LUOPBXDSYASPHT-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(-n5ccnc5)nc4)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DRAFAQFSRNBNLD-UZAKACFQSA-N CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C=O)C(C)C)C(O)CC(N)=O chembl_34 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GTUJBZDZEFIEQV-ITUUPFBLSA-N CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(O)CC(N)=O chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +RWRNVILTVFTZNU-UHFFFAOYSA-N N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(C(O)c3ccc(Cl)cc3)c2c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +MCZXHKXBXXNROS-UHFFFAOYSA-N Cc1ccc(C(O)c2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1 chembl_34 5.0 acid-fast +DQBDSXRCYBPWIB-UHFFFAOYSA-N N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(C(O)c3ccccc3)c2c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +YCWSUKQGVSGXJO-NTUHNPAUSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 chembl_34, spark 5.0 5.0 gram-positive +SYISQEFNOLEZGC-UHFFFAOYSA-N COC(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])s3)O2)cc1 chembl_34 6.0 gram-positive +ZKBUOFOAFVPLRF-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C#N)cc2)OC1c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +XGWWBWLRJVNDET-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +QDKWNRAXFCTRLA-UHFFFAOYSA-N CCCCOc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])s3)O2)cc1 chembl_34 6.0 5.0 gram-positive +LSUITYHXXLCUTJ-UHFFFAOYSA-N CCCOc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])s3)O2)cc1 chembl_34 6.0 gram-positive +IZXRHZMYVQOHFS-UHFFFAOYSA-N CCOc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])s3)O2)cc1 chembl_34 6.0 5.0 gram-positive +UXIXJRMKUKQIIV-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])s3)O2)cc1 chembl_34 6.0 gram-positive +MFKUTMHSVQIMSM-UHFFFAOYSA-N CCCc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])s3)O2)cc1 chembl_34 6.0 gram-positive +VOAHBFCLRPDSHD-UHFFFAOYSA-N CCc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])s3)O2)cc1 chembl_34 6.0 gram-positive +YCPWFHZKNJOYKU-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C)cc2)OC1c1ccc([N+](=O)[O-])s1 chembl_34 6.0 6.0 fungi +VWAVXLLFKHFOAL-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)OC1c1ccc([N+](=O)[O-])s1 chembl_34 6.0 5.0 gram-positive +JKEQMFGSRIDQKT-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(I)cc2)OC1c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +NLOVLKIUJVZRPC-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Br)cc2)OC1c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +DFBXSDPQWBQIAF-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1ccc([N+](=O)[O-])s1 chembl_34 6.0 5.0 gram-positive +UUSQVTZBPLYRHV-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +HTNCIIVEUXTAGM-LBRKIMCASA-N CCCCCCCCCCCCCCCC(=O)N[C@H]1CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +PRJTZYOBFFMFNJ-AXOSOKBESA-N CCCCCCCCCCCCCCCC(=O)N[C@H]1CCCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCN)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +RCPNDLIABKWEIL-PYFMHDCASA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VSKKCONKMOWPSR-LYAVUCJNSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](CCCN)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HJDFJYALRSTLAC-DEKGTFOWSA-N CC(=O)OC/C=C1\CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6c(nc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C[C@@H]1CC[C@@H]2[C@H]([C@@H](O)C[C@]3(C)/C(=C/COC(C)=O)CC[C@@H]23)[C@@]1(C)C6 chembl_34 4.0 [] ['Steroids'] ['Terpenoids'] gram-positive +NNEYFRCCTNHGER-UHFFFAOYSA-N COc1ccc2nnc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +HPIXUGIAVZJDSY-UHFFFAOYSA-N COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QLBYFMQWSKPLNE-UHFFFAOYSA-N COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BKEOTTYEIUFVNO-UHFFFAOYSA-N COc1ncc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LPHSTAIXRBFEFQ-UHFFFAOYSA-N COc1ncc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WCBQIGVMQVCDAV-UHFFFAOYSA-N COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 8.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BXRUVICIPTZRAL-UHFFFAOYSA-N COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 chembl_34 7.5 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HIVXEDBQNPKLII-UHFFFAOYSA-N COc1ccc2c(C)cc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +ROIIFEUOHMKQCJ-UHFFFAOYSA-N COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +OMHYWQXDTNWHST-UHFFFAOYSA-N COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)OC2 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +YENDMGDQIBLVIY-UHFFFAOYSA-N O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(F)cc54)CC3)nc2N1 chembl_34 6.5 6.5 [] [] ['Alkaloids'] gram-positive +ILRMRAZASPTXGW-UHFFFAOYSA-N N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 chembl_34 6.5 6.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FCSFISXQUADFRY-UHFFFAOYSA-N O=C1COc2ccccc2N1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +IGDZHDGNJOJQBX-UHFFFAOYSA-N COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +SQZVBNXYWIJRNF-UHFFFAOYSA-N COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +IHRMEFNNKFVCAH-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 chembl_34 8.0 6.5 [] [] ['Alkaloids'] gram-positive +PLGWYGPUULYMBF-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WPLIOUGEFJMVJY-UHFFFAOYSA-N COc1ccc2c(C)nc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YTJSACWQHCVCST-UHFFFAOYSA-N COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RDZFESNCYMKANI-JSGMXAAPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)NCCO)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OBHZSHNYJAZFKB-JSGMXAAPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(cc3F)c(=O)c(C(=O)NCCO)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +DIQMLPVIFAYVAO-SHMXVZFXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3cc4c(=O)c(C(=O)NCCO)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NCJZAGPAZLIMPL-SHMXVZFXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3cc4c(cc3F)c(=O)c(C(=O)NCCO)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MUBNNZGNSLLWNI-PXSVRMOTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3ccc4c(c3)c(=O)c(C(=O)NCCO)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +BCVRKHYSBSFUNK-PSURUMIDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN(C)CCNc3ccc4c(c3)c(=O)c(C(=O)NCCO)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PEFJRSRDEMAEOF-UHFFFAOYSA-N COC(=O)c1cn(C2CC2)c2cc(NCCNC(=O)OC(C)(C)C)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KSRLLSQTZNDCOK-UHFFFAOYSA-N CC(C)(C)OC(=O)NCCNc1cc2c(=O)c(C(=O)NCCO)cn(C3CC3)c2cc1Cl chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +QMIUYMPSKPCEMV-UHFFFAOYSA-N CC(C)(C)OC(=O)NCCNc1cc2c(cc1F)c(=O)c(C(=O)NCCO)cn2C1CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BZIUXSGBTCASRG-UHFFFAOYSA-N NCCNc1cc2c(=O)c(C(=O)NCCO)cn(C3CC3)c2cc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SAHICXBRHHTVDS-HEYRYGIWSA-N CCCCCCCCCCCCCCCCOP(=O)(CCN1C[C@H](O)C[C@H]1CO)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WWSIMLJTVIGPII-YMPMRIHZSA-N CCCCCCCCCCCCCCCCCCCCOP(=O)(CCN1C[C@@H](O)[C@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +MFZSEKOMABUZFV-SSCPUGBMSA-N CCCCCCCCCCCCCCCCCCOP(=O)(CCN1C[C@@H](O)[C@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CHGPVDHKMDQDQY-QBVQLYRISA-N CCCCCCCCCCCCCCCCOP(=O)(CCN1C[C@@H](O)[C@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +SPZZFUZAORXPLX-NENZXBKJSA-N CCCCCCCCCCCCCCOP(=O)(CCN1C[C@@H](O)[C@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NRVCPYAPFPSNCC-PXBVMPMLSA-N CCCCCCCCCCCCCCCCOCCCOP(=O)(CCN1C[C@H](O)C[C@@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-positive +HIEZRJCDCKVPMP-WJZSVXPSSA-N CCCCCCCCCCCCCCCCOCCCOP(=O)(CCN1C[C@@H](O)[C@@H](O)[C@@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YKVFPVIXRSOHCU-YYFHESJCSA-N CCCCCCCCCCCCCCCCOCCCOP(=O)(CCN1C[C@H](O)[C@@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RMHCBWFNLRZXGE-AWJKLVNWSA-N CCCCCCCCCCCCCCCCOCCCOP(=O)(CCN1C[C@@H](O)[C@H](O)C1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YKVFPVIXRSOHCU-AWJKLVNWSA-N CCCCCCCCCCCCCCCCOCCCOP(=O)(CCN1C[C@@H](O)[C@H](O)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FXAPIOPVYLGXON-NERYADIKSA-N CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)C[C@@H](C)CC(=O)O[C@@H](CCCCCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N(C)[C@@H]2C(=O)O)[C@@H]1OC chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +SQFBBSREYRKCCW-XLWAVULCSA-N CCCCCCCCCCCCCCC[C@H](NC[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SQFBBSREYRKCCW-DQWCGPQQSA-N CCCCCCCCCCCCCCC[C@@H](NC[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DFQOXFIPAAMFAU-UHFFFAOYSA-N [O-]c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4 chembl_34 5.0 5.5 gram-negative +YIFFYTSVKHBGDD-UHFFFAOYSA-N COC12C=CC(=O)C=C1C(=O)c1ccccc1O2 chembl_34 4.5 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ATPZBKJDXXSOFC-UHFFFAOYSA-N COc1c(O)ccc2oc3ccccc3c(=O)c12 chembl_34 4.0 4.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +ZVMSMLXSDOAWGY-UHFFFAOYSA-N COC12C=CC(=O)C=C1C(=O)c1cc(Br)ccc1O2 chembl_34 4.5 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +URTCJAGAAPBEKT-UHFFFAOYSA-N O=c1c2cc(O)ccc2oc2ccc(Br)cc12 chembl_34 4.5 4.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +RLOXMNXMCDJPMR-UHFFFAOYSA-N COC1=CC2(OC)Oc3ccc(Br)cc3C(=O)C2=CC1=O chembl_34 4.5 4.0 5.0 [] [] [] fungi +CXGGBCHGNGPNHZ-UHFFFAOYSA-N COC1=CC2(Oc3ccc(Br)cc3C2=O)C(OC)=CC1=O chembl_34 4.5 4.0 5.0 ['Griseofulvins'] ['Aromatic polyketides'] ['Polyketides'] fungi +CEIQIJVDCXFDRD-UHFFFAOYSA-N COc1cc2oc3ccc(Br)cc3c(=O)c2cc1O chembl_34 4.5 4.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +UIKNUDQQFMPSEC-UHFFFAOYSA-N COC1=CC2(Oc3ccc(-c4ccccc4)cc3C2=O)C(OC)=CC1O chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DWTJNZYUOJMNHW-UHFFFAOYSA-N COC1=CC2(Oc3ccc(-c4ccccc4C=O)cc3C2=O)C(OC)=CC1O chembl_34 5.0 4.0 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AANJESNWAQKMPE-UHFFFAOYSA-N COC1=CC2(Oc3ccc(-c4ccc(OC)c(OC)c4)cc3C2=O)C(OC)=CC1O chembl_34 4.5 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +PEMMMXHCQNUQQN-UHFFFAOYSA-N COC1=CC2(Oc3ccc(-c4ccccc4C#N)cc3C2=O)C(OC)=CC1O chembl_34 4.5 4.0 5.0 fungi +UAGMWZCUVFUKDE-UHFFFAOYSA-N COC1=CC2(Oc3ccc(-c4ccc5c(c4)OCO5)cc3C2=O)C(OC)=CC1O chembl_34 4.5 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +OZSBCCYIWLJSNE-UHFFFAOYSA-N COC1=CC2(Oc3ccc(-c4ccccc4OC)cc3C2=O)C(OC)=CC1O chembl_34 4.5 4.0 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ACIDTYPTQNCKPQ-UHFFFAOYSA-N COC12Oc3ccccc3C(=O)C1=CC(=O)c1ccccc12 chembl_34 4.5 4.0 4.5 [] ['Flavonoids', 'Naphthalenes'] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +KWPMTTNWNNSBTO-UHFFFAOYSA-N COC12Oc3ccc(Cl)cc3C(=O)C1=CC(=O)c1ccccc12 chembl_34 4.5 3.5 4.0 [] ['Flavonoids', 'Naphthalenes'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +YHHZFEZIIXYWNE-UHFFFAOYSA-N COC1=CC2(Oc3ccc(Cl)cc3C2=O)C(OC)=CC1=O chembl_34 4.0 4.0 4.0 ['Griseofulvins'] ['Aromatic polyketides'] ['Polyketides'] fungi +XNKHBELZJXAXOZ-UHFFFAOYSA-N COc1cc2oc3ccc(Cl)cc3c(=O)c2cc1OC chembl_34 4.0 3.5 4.0 ['Methyl xanthones', 'Plant xanthones'] ['Xanthones'] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +DVZCOQQFPCMIPO-UHFFFAOYSA-N COc1ccc2oc3ccccc3c(=O)c2c1 chembl_34 4.0 3.5 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +KLQHQYKMBVBSBQ-UHFFFAOYSA-N COC1=CC2(OC)Oc3ccc(Cl)cc3C(=O)C2=CC1=O chembl_34 4.0 4.0 5.0 [] [] [] fungi +QBXUIADKIFXNFY-UHFFFAOYSA-N COc1ccc2oc3ccc(Cl)cc3c(=O)c2c1 chembl_34 3.5 3.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +YJQBLOQGJPXVEL-UHFFFAOYSA-N COC12C=CC(=O)C=C1C(=O)c1cc(Cl)ccc1O2 chembl_34 4.0 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +FWCWUPRCWDSQEN-UHFFFAOYSA-N COc1cc2oc3ccccc3c(=O)c2cc1OC chembl_34 4.0 4.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +RZHUEOFSFJEZJV-UHFFFAOYSA-N CCOC(=O)c1nnn(Cc2ccccc2)c1C(=O)OCC chembl_34 5.0 [] [] [] acid-fast +FKIALHTYJWTMHI-UHFFFAOYSA-N CCOC(=O)c1nnn(CC(=O)c2ccccc2)c1C(=O)OCC chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +BCPSURHSUPVSDD-UHFFFAOYSA-N CCOC(=O)c1nnn(CC(=O)c2ccc(OC)cc2)c1C(=O)OCC chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +OKEOVZBXUOYCDY-UHFFFAOYSA-N CCOC(=O)c1nnn(CC(=O)c2ccc(Br)cc2)c1C(=O)OCC chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +JYUWHBFXIZNBEP-UHFFFAOYSA-N CCOC(=O)c1nnn(CC(=O)c2ccc(Cl)cc2)c1C(=O)OCC chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +VJJJUFPCCWACER-UHFFFAOYSA-N COC(=O)c1nnn(Cc2ccccc2)c1C(=O)OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UXIKHYQVKAZWBQ-UHFFFAOYSA-N COC(=O)c1nnn(CC(=O)c2ccccc2)c1C(=O)OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KPXICTCPCMUOAP-UHFFFAOYSA-N COC(=O)c1nnn(CC(=O)c2ccc(OC)cc2)c1C(=O)OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RYKWJCWDNHGCAT-UHFFFAOYSA-N COC(=O)c1nnn(CC(=O)c2ccc(Br)cc2)c1C(=O)OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YDJTUXZAFXCDHX-UHFFFAOYSA-N COC(=O)c1nnn(CC(=O)c2ccc(Cl)cc2)c1C(=O)OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JCFUHOOEXQSJMT-UHFFFAOYSA-N Cc1c(NCc2nnc(-c3cccs3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UDAGSIKRTHQVIK-UHFFFAOYSA-N Cc1c(NCc2nnc(COc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +YMGAQDPIZQYVOH-UHFFFAOYSA-N Cc1c(NCc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +GCFJFNKCMBDHTL-UHFFFAOYSA-N Cc1ccc(-c2nnc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1 chembl_34 3.0 3.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QRHYJPYYXJLWDF-UHFFFAOYSA-N Cc1cccc(-c2nnc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)o2)c1 chembl_34 3.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BUCGWAGIPANYJJ-UHFFFAOYSA-N Cc1ccccc1-c1nnc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)o1 chembl_34 4.0 3.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QAEMFQADQACRCA-UHFFFAOYSA-N COc1ccc(-c2nnc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1 chembl_34 4.0 4.5 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CVMMNMPXMRQVOZ-UHFFFAOYSA-N Cc1c(NCc2nnc(-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +NLIBCTDBQRVGKO-UHFFFAOYSA-N CC(=O)Oc1ccccc1-c1nnc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)o1 chembl_34 3.5 3.5 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PIWPIOZLLSSTDL-UHFFFAOYSA-N Cc1c(NCc2nnc(-c3ccccc3O)o2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KNZPGIPEUVWWBW-UHFFFAOYSA-N Cc1c(NCc2nnc(-c3ccncc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CWYHKPUXGBRDIH-UHFFFAOYSA-N Cc1c(NCc2nnc(-c3ccc(N)cc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +SQAHTVZRFLSVRL-UHFFFAOYSA-N Cc1c(NCc2nnc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GRQYNTZDMCHMOA-UHFFFAOYSA-N Cc1c(NCc2nnc(-c3ccccc3Cl)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ITXQFAAOFKHVEH-BMHVMUFNSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NS(N)(=O)=O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LDBORZRRTRUQFS-RKTDFZNLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)NCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZSTOKLHVSRPCEN-HLWYUVBJSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCCCC(=O)OC)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MKSHEFJOWQMLPU-BMHVMUFNSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)C(F)(F)F)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JJSZVARZSCYHER-DMHLFUHESA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCCCC(N)=O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FLWCREVHOBFSGS-AQIBYLJKSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCCOCCOCCOC)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +REUANMGHCXTRPK-DMHLFUHESA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCCO)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CMWNEWGUIPPDLD-VDFZZGLFSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCCCN)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DKHOTCKURRQOKD-QJQAEMQVSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCCN(C)C)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IRDMZYRICWFETB-GKVCUUQASA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XYDJZWNQCHAELB-AJXKHVGSSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCCN)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VNRGDNGYTLAOOH-FTYNPRMOSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCCCN)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ANRIWJQMKZQNLK-OHYWNGLSSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCCCCN)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CFBYSOZPHRPBDV-ILNVQIGLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCCCCCN)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZKUJNJVPHFNRTF-FTYNPRMOSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCC(C)(C)N)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BBRHEHFASQYBES-AQIBYLJKSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OC4CC(C)(C)NC(C)(C)C4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VMTFTTCZDCWXAR-RMTRPNKGSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)O[C@H]4CC[C@H](N)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YOINJUFNFQJPOS-BGBGBGJKSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCCN4CCOCC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RBSCCWOOQMGXMU-VFXMEHMHSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GLRJORRQHBETEP-TXRHMTDCSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AHMSLGGHJQXAEN-TVBWZPKDSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NRBXXDBUVGYONC-DMHLFUHESA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)NCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BJARUHWUNZNILR-DMHLFUHESA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GOVAUOUPQMLWRL-WWAKPBGLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H](C)CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GAXVAAKRBMHXAN-WWAKPBGLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CC[C@@H](C)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YHHQRBCNIOEZSW-AQIBYLJKSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)C(C)(C)CCCC(C)(C)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XEMZRBPWQVCNSG-TXRHMTDCSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)COCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IAKRSWZJAZMNFM-OONBBTFYSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)/C=C\C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YAFZOLLFWGPOBH-JCJICKDMSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)OCCC[C@H](N)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KSXOETCKLHBIOX-XXJFRNFRSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H](CN)CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YFIOGYJEMHKNLZ-SMWBERGMSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H]4CC[C@@H]4C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QXVILCIEXCDJEX-KJQNDTOYSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H]4CC[C@@H](C(=O)O)C4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ABSYYEYZFFBKBV-LNCMGHGRSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H]4CC[C@@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ABSYYEYZFFBKBV-RMTRPNKGSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +INAYWTPYYKLLRH-MEPAXQJCSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)C45CCC(C(=O)O)(CC4)CC5)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LPXLEZKENNYNFD-BGBGBGJKSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)c4ccc(C(=O)O)cc4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NTVKVVODWFSURG-VDFZZGLFSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)c4ccnc(C(=O)O)c4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MYJKDVIFRUPGTC-ILNVQIGLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)c4ccc(C(=O)O)nc4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DPHOYKSXXBPHNB-ILNVQIGLSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)c4ccc(C(=O)O)cn4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RBTJQNFIPZYOHS-TXRHMTDCSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)c4cnc(C(=O)O)cn4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QNELWVZSLACFSE-TUPLCSIHSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)O[C@H]4C[C@@H](C(=O)O)C4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QNELWVZSLACFSE-SMWBERGMSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)O[C@H]4C[C@H](C(=O)O)C4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SWZKGFFFUZJSEW-LNCMGHGRSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)O[C@H]4CC[C@@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SWZKGFFFUZJSEW-RMTRPNKGSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GZEDDCJXICKNMC-GUROKHLRSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)O[C@H]4C[C@@H](C(=O)O)C[C@@H]4N)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LCFXFDGYDKNWMD-UHFFFAOYSA-M CC(=O)N(O)CCCP(=O)([O-])O.[Na+] chembl_34 4.0 4.0 gram-positive +GJXWDTUCERCKIX-UHFFFAOYSA-N O=CN(O)CCCP(=O)(O)O chembl_34, spark 5.0 4.5 [] [] ['Amino acids and Peptides'] gram-positive +QABWYNBQKMQFTH-UHFFFAOYSA-N CC(=O)N(O)CCCP(=O)(OC(C)OC(=O)c1ccccc1)OC(C)OC(=O)c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DJZXVWGDPLMAKV-UHFFFAOYSA-N CC(=O)N(O)CCCP(=O)(OCOC(=O)c1ccccc1)OCOC(=O)c1ccccc1 chembl_34 4.0 4.0 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +ALKUABCTJVZXGT-UHFFFAOYSA-N CC(=O)N(O)CCCP(=O)(OC(C)OC(=O)OC(C)(C)C)OC(C)OC(=O)OC(C)(C)C chembl_34 4.0 3.0 [] [] [] gram-positive +TVCNRGWFGAUOTR-UHFFFAOYSA-N CC(=O)N(O)CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +LFGNVMVWEMVGPT-UHFFFAOYSA-N CC(=O)N(O)CCCP(=O)(OCC(=O)OC(C)(C)C)OCC(=O)OC(C)(C)C chembl_34 4.5 3.0 [] [] [] gram-positive +LSNFNCHCGMFVLR-UHFFFAOYSA-N CCOC(=O)OC(C)OP(=O)(CCCN(O)C(C)=O)OC(C)OC(=O)OCC chembl_34 4.0 3.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-negative +ZOXKUFPGKXEZOY-UHFFFAOYSA-N CCCCCCOP(=O)(CCCN(O)C(C)=O)OCCCCCC chembl_34 4.0 [] [] ['Fatty acids'] acid-fast +RKFFITKDIVCETR-UHFFFAOYSA-N CC(=O)N(O)CCCP(=O)(OC(C)C)OC(C)C chembl_34 3.0 [] [] [] acid-fast +PCAHOSKOJWFSMP-UHFFFAOYSA-N CCOP(=O)(CCCN(O)C(C)=O)OCC chembl_34 4.0 4.0 [] [] [] gram-positive +YJZRNHAEJAYEAH-UHFFFAOYSA-N CCOP(=O)(CCCN(O)C=O)OCC chembl_34 3.0 [] [] [] acid-fast +WDLCLSHTYAOPDQ-UHFFFAOYSA-N CCCCCC(c1cc(Br)c(O)cc1O)c1cc(Br)c(O)cc1O chembl_34, spark 6.0 5.0 5.0 [] [] ['Polyketides'] gram-positive +WDTFLUBJKIQEJJ-UHFFFAOYSA-N Oc1ccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)cc1 chembl_34, spark 6.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FXVGJORNNXWQIL-UHFFFAOYSA-N Oc1cc(O)c(C(c2cc(Br)c(O)cc2O)c2c(Cl)cccc2Cl)cc1Br chembl_34, spark 6.0 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GVPFJFOFGFDIBN-UHFFFAOYSA-N O=[N+]([O-])c1cccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)c1 chembl_34, spark 6.0 5.0 4.0 gram-positive +BHVHJSYIIJRWKC-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)cc1 chembl_34, spark 5.0 4.5 gram-positive +QEZDOEXLTZNSKA-UHFFFAOYSA-N CCCCCC(c1ccc(O)cc1O)c1cc(Br)c(O)cc1O chembl_34, spark 6.0 5.0 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +CNTUMGUCPXXURE-UHFFFAOYSA-N Oc1ccc(C(c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)cc1 chembl_34, spark 6.0 4.75 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QDBPNHJIRGPJLU-UHFFFAOYSA-N Oc1ccc(C(c2cc(Br)c(O)cc2O)c2c(Cl)cccc2Cl)c(O)c1 chembl_34, spark 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZLFKMBNDKLPUSU-UHFFFAOYSA-N O=[N+]([O-])c1cccc(C(c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)c1 chembl_34, spark 5.0 4.5 4.0 gram-positive +JVHQYPMCINMMEJ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)cc1 chembl_34, spark 4.0 4.0 gram-positive +DOGANSBIQOUASD-UHFFFAOYSA-N CCCCCC(c1ccc(O)cc1O)c1ccc(O)cc1O chembl_34, spark 5.0 4.5 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +ZIDPKHJXYBIPTC-GSVOUGTGSA-N C[C@H](N)P(=O)(O)NCC(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KNMLERFAMCGAST-QWWZWVQMSA-N C[C@H](N)P(=O)(O)N[C@H](C)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FMTZPNJOUGASNT-PHDIDXHHSA-N CC(C)[C@@H](NP(=O)(O)[C@H](C)N)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OFMYRIJQCHEXJJ-RNFRBKRXSA-N CC(C)C[C@@H](NP(=O)(O)[C@H](C)N)C(=O)O chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XISLUPHVOUYDPF-PSASIEDQSA-N C[C@H](N)P(=O)(O)N[C@H](Cc1ccccc1)C(=O)O chembl_34 6.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KJPVYHFBHZUOOV-UHFFFAOYSA-N O=C(O)c1ccc(-c2cccs2)cc1O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IMAOTUPVMPSMSE-UHFFFAOYSA-N Cc1ccc(-c2ccc(C(=O)O)c(O)c2)s1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YQVJQVIRAUNAEH-UHFFFAOYSA-N O=C(O)c1ccc(-c2ccc(Cl)s2)cc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GFKGKFLBULAHDP-UHFFFAOYSA-N COc1cc(-c2ccc(C)s2)ccc1C(=O)O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ARRRTAPJLSNRPV-UHFFFAOYSA-N Cc1ccc(-c2ccc(C(=O)O)cc2F)s1 chembl_34 4.0 [] [] [] gram-negative +ZHLCLSLBDSQBMN-UHFFFAOYSA-N O=C(O)c1ccc(-c2ccc(Cl)s2)c(F)c1 chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +IVUCSJKXKXIZOG-UHFFFAOYSA-N O=C(O)c1ccc(-c2cc(Cl)sc2Cl)cc1O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RFFWSDUYUULURU-UHFFFAOYSA-N COc1cc(-c2cc(Cl)sc2Cl)ccc1C(=O)O chembl_34 3.0 [] [] [] gram-negative +BEPRWRKZTURNLR-UHFFFAOYSA-N O=C(O)c1cc(-c2cccs2)c(Cl)cc1O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZNEQNRPMEYCKNM-UHFFFAOYSA-N Cc1ccc(-c2cc(C(=O)O)c(O)cc2Cl)s1 chembl_34 4.0 [] [] [] gram-negative +PTONRMSBTUNKGI-UHFFFAOYSA-N O=C(O)c1cc(-c2ccc(Cl)s2)c(Cl)cc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WIQCSOBUDIJVAD-TZIWHRDSSA-N O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cccc(O)c1)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OZWUBBWOATVPDW-TZIWHRDSSA-N O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)cc(O)c1)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RLZJNVWJFNVMCT-TZIWHRDSSA-N O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccccc1)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CFGCVSCATFZPPH-TZIWHRDSSA-N O=C(O[C@@H]1Cc2ccccc2O[C@@H]1c1ccccc1)c1cc(O)c(O)c(O)c1 chembl_34 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CFGCVSCATFZPPH-CTNGQTDRSA-N O=C(O[C@@H]1Cc2ccccc2O[C@H]1c1ccccc1)c1cc(O)c(O)c(O)c1 chembl_34 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VGWPPOZAIBGCIA-UHFFFAOYSA-N Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1Br chembl_34, spark 4.25 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +QNIYISINHXWSSW-UHFFFAOYSA-N Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1Cl chembl_34, spark 4.5 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +HEUQZADPPVCSIE-UHFFFAOYSA-N Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1C#N chembl_34, spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DDZQOAWVENUEIU-UHFFFAOYSA-N Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)c(Cl)c1Cl chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DCZRFEDKJFMNBE-UHFFFAOYSA-N Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c(Cl)c1Cl chembl_34, spark 6.0 7.0 [] [] ['Alkaloids'] gram-negative +DCKPCHMCUFLQER-UHFFFAOYSA-N Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl chembl_34, spark 5.75 6.0 [] [] ['Alkaloids'] gram-negative +HTNKDZWIWRHOKT-UHFFFAOYSA-N Cc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)cs3)CC2)c(Cl)c1Cl chembl_34, spark 5.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +NWUZSGXKAFYGPZ-UHFFFAOYSA-N CONC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +PHYZMOOYLSISJA-UHFFFAOYSA-N Cc1[nH]c(C(=O)NC2CCN(c3nnco3)CC2)c(Cl)c1Cl chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +BGDGHNSKANYMHF-SFYZADRCSA-N Cc1[nH]c(C(=O)N[C@H]2CCN(c3ncc(C(=O)O)s3)C[C@H]2F)c(Cl)c1Cl chembl_34, spark 5.5 6.0 [] [] ['Alkaloids'] gram-negative +BGDGHNSKANYMHF-HTQZYQBOSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@H]2F)c(Cl)c1Cl chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +BGDGHNSKANYMHF-JGVFFNPUSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl chembl_34, spark 6.75 7.0 [] [] ['Alkaloids'] gram-negative +CVNCKGWSWAXZKO-UHFFFAOYSA-N ClCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1 chembl_34 7.0 [] [] [] acid-fast +DHKAZFCJVLWPME-UHFFFAOYSA-N Cc1ccc2c3c([nH]c2c1)-c1c(cnn1-c1ccccc1)CCC3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RYMCKUODOHSMCM-UHFFFAOYSA-N Clc1ccc2[nH]c3c(c2c1)CCCc1conc1-3 chembl_34 4.0 4.0 4.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XEOKNBFBVIVXNZ-UHFFFAOYSA-N Cc1cccc2c3c([nH]c12)-c1nocc1CCC3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UOQSRXGWKQBVNQ-UHFFFAOYSA-N Cc1ccc2c3c([nH]c2c1)-c1nocc1CCC3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RBMKDXVLGYPAEU-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCCc1conc1-3 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QTMIIGKTTKFZKT-UHFFFAOYSA-N Clc1ccc2[nH]c3c(c2c1)CCCc1c[nH]nc1-3 chembl_34 4.0 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RCNZWKUNSQBQTN-UHFFFAOYSA-N Cc1cccc2c3c([nH]c12)-c1n[nH]cc1CCC3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MVKMVOAMCRQTMR-UHFFFAOYSA-N Cc1ccc2c3c([nH]c2c1)-c1n[nH]cc1CCC3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HXOCHCAABXQQEI-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCCc1c[nH]nc1-3 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YIUOPFFVURHWCW-BQYQJAHWSA-N O=C1/C(=C/O)CCCc2c1[nH]c1ccc(Cl)cc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QXBSVZYFGPNEHQ-CMDGGOBGSA-N O=C1/C(=C/O)CCCc2c1[nH]c1ccccc21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XVTUQTRFDQCKSN-CSKARUKUSA-N Cc1cccc2c3c([nH]c12)C(=O)/C(=C/O)CCC3 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BIFDKXXALHPDBN-CSKARUKUSA-N Cc1ccc2[nH]c3c(c2c1)CCC/C(=C\O)C3=O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZWVOZQXTLIOOKE-UHFFFAOYSA-N Sc1ncc2c(n1)-c1[nH]c3ccc(Cl)cc3c1CCC2 chembl_34 4.0 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WIKYWGLIQDMVJT-UHFFFAOYSA-N Oc1ncc2c(n1)-c1[nH]c3ccc(Cl)cc3c1CCC2 chembl_34 4.0 4.0 4.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FOPZATZUCVJTDS-UHFFFAOYSA-N Clc1ccc2[nH]c3c(c2c1)CCCc1cnn(-c2ccccc2)c1-3 chembl_34 5.0 4.0 4.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CPDOLWLNEWLORF-UHFFFAOYSA-N Cc1cccc2c3c([nH]c12)-c1c(cnn1-c1ccccc1)CCC3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JLORXBCZOKMPQV-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCCc1cnc(O)nc1-3 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ITYYOQXAVSWYCM-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCCc1cnc(S)nc1-3 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZFPYEBFDJADWMB-UHFFFAOYSA-N Cc1ccc2c3c([nH]c2c1)-c1nc(S)ncc1CCC3 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VQSCYSRWBROVRR-UHFFFAOYSA-N Cc1cccc2c3c([nH]c12)-c1nc(S)ncc1CCC3 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AEAOZNFSKGPHRK-UHFFFAOYSA-N Clc1ccc(Nc2nn3c(-c4ccccc4)nnc3s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZWAQHBMXEBMIJN-UHFFFAOYSA-N Brc1ccc(Nc2nn3c(-c4ccccc4)nnc3s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PCNUVGCCDHSJQB-UHFFFAOYSA-N Clc1ccc(Nc2nn3c(-c4ccccc4Cl)nnc3s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NJSIKNDPGNMXBD-UHFFFAOYSA-N Clc1ccccc1-c1nnc2sc(Nc3ccc(Br)cc3)nn12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AATZLXPQORFIHA-UHFFFAOYSA-N Clc1ccc(Nc2nn3c(-c4cccc(Cl)c4)nnc3s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VBKQMLUJKLBHPL-UHFFFAOYSA-N Clc1cccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WGPUESXDFMWQFV-UHFFFAOYSA-N Clc1ccc(Nc2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GZTQTBHTCHMCCU-UHFFFAOYSA-N Clc1ccc(-c2nnc3sc(Nc4ccc(Br)cc4)nn23)cc1 chembl_34 6.0 [] [] [] gram-positive +ACBPZQONZQVIAJ-RWXRFDSASA-N COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MXFMDXNMFBQMSA-IYARVYRRSA-N COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +NXOSGVGDRMPYMU-CKQQTVSASA-N COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +WOGGPRMRZBMKOI-ONEIWYMKSA-N COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cnc5c(c4)OCCO5)CC3)c2n1 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +HVWFFJFLJLATFZ-WKILWMFISA-N COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TXTZEZXQKLQTQX-AHPHSXTOSA-N COc1cc(F)c2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HUWRENURMKBUNZ-NDQYQSCMSA-N COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2c1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PGOCOUCDFIYOBE-HMRCJKRNSA-N Cc1ccc2cccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LLJUFFHMWHWQJA-WGSAOQKQSA-N Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SFYITKLJCBXUEI-CKQQTVSASA-N N#Cc1ccc2cccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KZZVXFSBZCRNEP-BSIFCXSSSA-N N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1 chembl_34 8.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SODCMJHMATZOMX-SYYKKAFVSA-N CO[C@@H]1C[C@H](C(=O)Nc2cccc3ccc(C)nc23)CC[C@H]1NCc1cc2c(cn1)OCCO2 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OSVVTVLREDJKKV-WGSAOQKQSA-N COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2c1 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +WZCJTDWSEDVQNY-DEOSSOPVSA-N COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PITSXODQFZPJCK-FQEVSTJZSA-N COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NYZLMSOMDMODPY-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +DOZVRJKBMMJUEA-UHFFFAOYSA-N COc1ccc2ncc(Cl)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 8.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WMARVJVTGULGOT-UHFFFAOYSA-N COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 8.0 6.0 gram-positive +RZRAMVRYNHVTFQ-IBGZPJMESA-N COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +RZRAMVRYNHVTFQ-LJQANCHMSA-N COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZVNXZBKZPNNNOA-AZUAARDMSA-N COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1 chembl_34 7.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZVNXZBKZPNNNOA-QUCCMNQESA-N COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1 chembl_34 7.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZVNXZBKZPNNNOA-ICSRJNTNSA-N COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1 chembl_34 8.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZVNXZBKZPNNNOA-UYAOXDASSA-N COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1 chembl_34 8.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NKXJSCXEAVZSMF-UHFFFAOYSA-N COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1 chembl_34 8.0 7.0 gram-positive +YKNWRGUHSWCELA-KVFOHOALSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)N(C(C)=O)C2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +IMNYYHNZVCIQEJ-UHFFFAOYSA-N NC(=O)C1(C(N)=O)OC1c1ccc(Cl)c(Cl)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VNYLJYFMZAOGDD-NGYBGAFCSA-N Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(O)c1 chembl_34, spark 4.5 3.0 [] [] ['Alkaloids'] gram-positive +BPWOWAKHXURGNY-FRKPEAEDSA-N Oc1ccc(/C=N/c2ccc(Cl)cc2Cl)c(O)c1 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LHXTUTIWKPGLMO-FRKPEAEDSA-N Oc1ccc(/C=N/c2cc(Cl)cc(Cl)c2)c(O)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RVKXOSUKVOSSRW-UBKPWBPPSA-N O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(Cl)cc1Cl chembl_34, spark 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QQWWVOYCSSRQNW-LZYBPNLTSA-N Cc1n[nH]c(C)c1CCC(=O)N/N=C/c1ccc(O)cc1O chembl_34, spark 4.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +WSGFIWLPAXMNQR-WEVVVXLNSA-N CCOC(=O)/C(C#N)=C/c1ccc(O)cc1O chembl_34, spark 4.0 3.0 gram-positive +JFXUHMSMRVQENO-UHFFFAOYSA-N Nc1ccc(NC(=O)NC2CCCCC2)cc1[N+](=O)[O-] chembl_34, spark 4.0 3.0 gram-positive +ASGYWSQGGWMKNE-RIYZIHGNSA-N O=[N+]([O-])c1ccccc1N/N=C/c1ccc(O)c(O)c1 chembl_34, spark 4.0 3.0 gram-positive +YLHUCWGBYLKMNO-HGCLJGPKSA-N OC[C@@H]1O[C@H](Oc2cccc(Cl)c2)[C@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZZGUTSFAPDWRMW-GIDUJCDVSA-N Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1 chembl_34, spark 6.0 3.0 [] [] ['Alkaloids'] gram-positive +ADFOXHQHINVUBI-IZZDOVSWSA-N CCOC(=O)N/N=C/c1ccc(O)cc1O chembl_34, spark 4.0 3.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +LCBMKDPGJYDCPL-FWFXIQHXSA-N CCOC(=O)c1cn(CC)c2ccc(C#CCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.5 5.5 gram-positive +HBRQKNRSUJFESQ-ALVXGNPFSA-N CCOC(=O)c1cn(C2CC2)c2ccc(C#CCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.0 5.0 gram-positive +HRUKNCNBYBZBEW-FWFXIQHXSA-N CCOC(=O)c1cn(CC)c2ccc(CCCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YEILSLWLLHHGPU-ALVXGNPFSA-N CCOC(=O)c1cn(C2CC2)c2ccc(CCCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZOCYPVIYXBHMJW-XYHFDGEMSA-N CCOC(=O)c1cn(CC)c2ccc(C#CCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.0 5.5 gram-negative +XXQTWRHNAFNDEV-XYHFDGEMSA-N CCOC(=O)c1cn(CC)c2ccc(CCCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AXQDYIKVSIUUGP-OQQXUGEHSA-N CCOC(=O)c1cn(CC)c2ccc(C#CCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 6.0 4.5 gram-positive +LJCLZUHEWHGMRQ-VRCNUHLFSA-N CCOC(=O)c1cn(C2CC2)c2ccc(C#CCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.5 5.0 gram-positive +OCIRBWMUWSIDCH-VFYLETJMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCN(CC#Cc4ccc5c(c4)c(=O)c(C(=O)O)cn5CC)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O chembl_34 5.0 6.0 gram-negative +NOCZOKLEYPRUEC-OQQXUGEHSA-N CCOC(=O)c1cn(CC)c2ccc(CCCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KDYAVGDFBJZDJM-VRCNUHLFSA-N CCOC(=O)c1cn(C2CC2)c2ccc(CCCN3CCN(CCC(=O)O[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UPYFSYLWTNEDON-ONHJZSEISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCN3CCN(C/C=C/c4ccc5c(c4)c(=O)c(C(=O)O)cn5CC)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YAUCNOTYAWLFRW-SBSGAQFBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCN3CCN(CCCc4ccc5c(c4)c(=O)c(C(=O)O)cn5CC)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GEKACWCUYGVWJY-CMDGGOBGSA-N CCOC(=O)c1cn(CC)c2ccc(/C=C/CN3CCN(C(=O)OC(C)(C)C)CC3)cc2c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LYGBWVQJEDRKLA-AATRIKPKSA-N CCOC(=O)c1cn(CC)c2ccc(/C=C/CN3CCNCC3)cc2c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FHQBRCQSAJQFJO-VFYLETJMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCN(CCCc4ccc5c(c4)c(=O)c(C(=O)O)cn5CC)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +ARRPUODNJCLQGP-OEAKJJBVSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCF chembl_34, spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +QMFWWJRULIYUJE-LQKURTRISA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C/C1=N\OCF chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +UQTLZPDMLPSCMF-HYARGMPZSA-N NCC1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C/C1=N\OCF chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +MNVBWKYCBMCYHU-ZMOGYAJESA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OC(F)F chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +ZQKMASQSMWZNHC-WKULSOCRSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C/C1=N\OC(F)F chembl_34, spark 5.5 6.5 [] [] ['Alkaloids'] gram-negative +DEDXBRSPOPDACC-ZVHZXABRSA-N CC1(CN)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCF chembl_34, spark 6.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RJKUFDOKWQLOAZ-OEAKJJBVSA-N CC1(CN)CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C/C1=N\OCF chembl_34, spark 5.0 7.0 [] [] ['Alkaloids'] gram-negative +QUMXFGAXVWEZJR-DZGUVLCISA-N O=C(O)CC[C@@H](NC(=O)c1ccc(COc2ccc(/C=C3\SC(=S)NC3=O)cc2OCC(=O)O)cc1)C(=O)O chembl_34, spark 4.0 4.0 [] [] [] gram-positive +LYXHTAFDTDJZSA-UHFFFAOYSA-N O=[N+]([O-])c1cc(Cl)cc2[nH]c(CCC3CCCCC3)nc12 chembl_34 5.0 acid-fast +FQHCBPZKPXDTIC-UHFFFAOYSA-N c1cnc2[nH]c(CCC3CCCCC3)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RZPZXYGWFIJOGA-UHFFFAOYSA-N Brc1cnc2[nH]c(CCC3CCCCC3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AXEIGYHXULYNIV-UHFFFAOYSA-N Cl.Cl.c1cc2nc(CCC3CCCCC3)[nH]c2cn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RVXKWFVNVIMBDV-UHFFFAOYSA-N c1ccc2c(c1)ccc1nc(CCC3CCCCC3)[nH]c12 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PXGKQOOBVAMGQG-UHFFFAOYSA-N c1ccc2nc3cc4[nH]c(CCC5CCCCC5)nc4cc3nc2c1 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MAPBWVZZMBNBFL-UHFFFAOYSA-N S=c1[nH]nc(CCC2CCCCC2)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HRZAIRKALAGMGB-UHFFFAOYSA-N S=c1[nH]nc(CCC2CCCCC2)[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KLBDIASLWDFAEQ-UHFFFAOYSA-N CNC(=S)NNC(=O)CCC1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +DLIWBHOXSIKLFY-UHFFFAOYSA-N C=CCNC(=S)NNC(=O)CCC1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +KTSHJJYIOIPACQ-UHFFFAOYSA-N O=C(CCC1CCCCC1)NNC(=S)NC1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +QQESBXGQGKPBGY-UHFFFAOYSA-N O=C(CCC1CCCCC1)NNC(=S)Nc1ccc(Cl)cc1 chembl_34 4.0 [] [] [] acid-fast +ZMFPKCOJBOPVAJ-UHFFFAOYSA-N Cn1c(CCC2CCCCC2)n[nH]c1=S chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FWLZMEMFVIBISE-UHFFFAOYSA-N C=CCn1c(CCC2CCCCC2)n[nH]c1=S chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SCNNLYSQYBOFMI-UHFFFAOYSA-N S=c1[nH]nc(CCC2CCCCC2)n1C1CCCCC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CVYNPOYYRVSQFB-UHFFFAOYSA-N S=c1[nH]nc(CCC2CCCCC2)n1-c1ccc(Cl)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BKDGKEIVQRZVKZ-UHFFFAOYSA-N CSC(=S)NNC(=O)CCC1CCCCC1 chembl_34 4.0 [] [] ['Fatty acids'] acid-fast +USSAWNVIIXUIRK-UHFFFAOYSA-N O=C(CCC1CCCCC1)NN=C1SCCS1 chembl_34 4.0 [] [] [] acid-fast +YUYGTBFWYUZBEM-UHFFFAOYSA-N CSC(=NNC(=O)CCC1CCCCC1)SC chembl_34 4.0 [] [] ['Fatty acids'] acid-fast +CCGJJYXKIYEKPU-UHFFFAOYSA-N CC1(C)CNc2nnc(CCC3CCCCC3)n2C1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FGFAOYBESHLCOZ-ITVSTCJBSA-N CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H]2CC[C@H](C(C)(C)O)OC2)[C@@]1(C)C[C@H]3O chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +OBINFOUDXKPAJN-PUPUOACPSA-N CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12 chembl_34 4.0 ['Hopane and Moretane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +NUCRCPGDAUKOEZ-KJMMORIQSA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@H]2C1(C)C chembl_34 5.0 ['Hopane and Moretane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YVAGCSJSVHJSNX-CSTUNLOWSA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C chembl_34 5.0 ['Hopane and Moretane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YARKUPNYWCQHFO-ZUXTZSAESA-N CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12 chembl_34 5.0 ['Hopane and Moretane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +SZDNRBMQYZRUIM-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccccc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VXILBVIYBFDZND-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(Cl)cc3Cl)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KINMPWOYZOFTJQ-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(Cl)c(Cl)c3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 5.0 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UUJNEICCDMYHRP-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(C)cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.0 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ANPQBASXSZBVPK-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(F)cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YPTCVVCGFGDLDX-UHFFFAOYSA-N CCN1CCN(CC2SC(c3cccc(F)c3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 5.0 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXSAFGQAHODVKD-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(Cl)cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QYWINVBBKSLXRA-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.0 4.0 4.0 fungi +MVSMBONLCYSHQL-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.0 4.0 4.0 fungi +MLBRGPVLHGEPSK-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(O)cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.5 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XWBZTXHVASQELF-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(Br)cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MPNDYEPEYVOROW-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccccc3Br)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OMGLRXVFYXBMQO-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccccc3C(=O)O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DQPGGAPWANGRHN-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(C(=O)O)cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 5.0 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QGOMFWNTZLMDCP-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(OC)cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZGJYFAUGIJVEAG-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(OC)c(OC)c3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 5.0 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NCRUOQUSMTUYTO-UHFFFAOYSA-N CCN1CCN(CC2SC(c3ccc(O)cc3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BPJQJMGXTKRDHI-UHFFFAOYSA-N CCN1CCN(CC2SC(c3cccc(O)c3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CSBVUROKNBAPCS-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(C)cc1)c(O)c1ncncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DZUCDOFSAGWJJE-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(OC)cc1)c(O)c1ncncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UUMCKPXFPOYVFA-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(Cl)cc1)c(O)c1ncncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JDLPIRDOXYIOGO-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(Br)cc1)c(O)c1ncncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YBDHDUWKHDSBBZ-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(F)c(F)c1)c(O)c1ncncc12 chembl_34 5.0 [] [] [] fungi +IKESMCJEWVPHPX-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1ccc(F)cc1)c(O)c1ncncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FWUSSDJRCKQYKJ-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(Sc1cccc(Cl)c1)c(O)c1ncncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LGEUPMUDQVANSY-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(SC)c(O)c1ncncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PYVSAAZLMQHNMV-UHFFFAOYSA-N CCOC(=O)c1c(N)oc2c1c(SCC)c(O)c1ncncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +TXROTXZRIFHIBP-UHFFFAOYSA-N O=C1C(Sc2ccc(F)cc2)=C(Sc2ccc(F)cc2)C(=O)c2ncncc21 chembl_34 5.0 [] [] [] fungi +KCPMLTRWGYTDGT-UHFFFAOYSA-N COc1ccc(SC2=C(Sc3ccc(OC)cc3)C(=O)c3ncncc3C2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DYCYTLSTAAKCKD-UHFFFAOYSA-N O=C1C(Sc2ccc(Cl)cc2)=C(Sc2ccc(Cl)cc2)C(=O)c2ncncc21 chembl_34 5.0 [] [] [] fungi +FQVLRHMPSIMFER-UHFFFAOYSA-N O=C1C(Sc2ccc(Br)cc2)=C(Sc2ccc(Br)cc2)C(=O)c2ncncc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BLWMUZDCLYRXKG-UHFFFAOYSA-N Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ncncc3C2=O)cc1 chembl_34 5.0 [] [] [] fungi +LJCQGZNXZWOORC-UHFFFAOYSA-N Cc1ccc(SC2=C(Sc3ccc(C)c(C)c3)C(=O)c3ncncc3C2=O)cc1C chembl_34 5.0 [] [] [] fungi +PPEUWXDQQNHFJL-UHFFFAOYSA-N O=C1C(Sc2cccc(F)c2)=C(Sc2cccc(F)c2)C(=O)c2ncncc21 chembl_34 5.0 [] [] [] fungi +ZJMGPUHHKINGTQ-UHFFFAOYSA-N Cc1cccc(SC2=C(Sc3cccc(C)c3)C(=O)c3ncncc3C2=O)c1 chembl_34 5.0 [] [] [] fungi +TYCIUSNNRZQMJG-UHFFFAOYSA-N O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)c2ncncc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZIIJUHYKWQFWMR-UHFFFAOYSA-N O=C1C(Sc2ccc(F)c(F)c2)=C(Sc2ccc(F)c(F)c2)C(=O)c2ncncc21 chembl_34 5.0 [] [] [] fungi +BLCQPMZFMPZWQL-UHFFFAOYSA-N O=C1C(Sc2ccc(F)cc2F)=C(Sc2ccc(F)cc2F)C(=O)c2ncncc21 chembl_34 5.0 [] [] [] fungi +XGCKJBCSWPCNDZ-UHFFFAOYSA-N O=C1C(Sc2ccccc2F)=C(Sc2ccccc2F)C(=O)c2ncncc21 chembl_34 5.0 [] [] [] fungi +TTWDSAWQKOEKHC-UHFFFAOYSA-N O=C1C(Sc2ccc(O)cc2)=C(Sc2ccc(O)cc2)C(=O)c2ncncc21 chembl_34 5.0 [] [] [] fungi +KNFLFZDFSDSXEJ-UHFFFAOYSA-N CCSC1=C(SCC)C(=O)c2ncncc2C1=O chembl_34 5.0 [] [] [] fungi +YAEUPWCJQXDGRG-UHFFFAOYSA-N O=C1C(SCCO)=C(SCCO)C(=O)c2ncncc21 chembl_34 5.0 [] [] [] fungi +VDWOITMYYWLVOC-UHFFFAOYSA-N COc1ccc(OC)c2ncncc12 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HZFNZLRALOYUIT-UHFFFAOYSA-N CC(=O)c1c2c(n3ccc(C)cc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BQVFKZCAXJLEOG-UHFFFAOYSA-N COc1ccn2c3c(c(C(C)=O)c2c1)C(=O)C(C)=C(C)C3=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GJTYQTBTDHRXKT-UHFFFAOYSA-N CCc1ccn2c3c(c(C(C)=O)c2c1)C(=O)C(C)=C(C)C3=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ASPALNALQNSQDL-UHFFFAOYSA-N CC(=O)c1c2c(n3cc(Cl)ccc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +JVFWFISVSKXDJT-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccc(C)cc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Terpenoids'] fungi +SWYHKFFVXDKIIW-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccc(OC)cc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] [] [] fungi +OQJGPFPPWAMVDF-UHFFFAOYSA-N CCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] [] [] fungi +KOPOEZGPPPRBLQ-UHFFFAOYSA-N COC(=O)c1c2c(n3ccc(OC)cc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LFDRJTUHRORJMF-UHFFFAOYSA-N CCc1ccn2c3c(c(C(=O)OC)c2c1)C(=O)C(C)=C(C)C3=O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QQVIGBUTLYDYAF-UHFFFAOYSA-N COC(=O)c1c2c(n3ccc(C)cc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GFHIMLJDDVSFAX-UHFFFAOYSA-N CC1=C(C)C(=O)c2c(cc3cc(C)ccn23)C1=O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OCWQRHDTVLGYSH-UHFFFAOYSA-N COc1ccn2c3c(cc2c1)C(=O)C(C)=C(C)C3=O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZAAXEWFMUBUYGH-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccccc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GJCQQZGGRYDQKF-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccc(C#N)cc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 fungi +GCLMLBZLGAXNRG-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccc(CC)cc13)C(=O)C(C)=C(C)C2=O chembl_34 5.0 [] [] [] fungi +ISMSIMLCWRNVSL-UHFFFAOYSA-N CCc1ccn2c3c(c(C(C)=O)c2c1)C(=O)c1ccccc1C3=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +NCWBQAPJWAXKJY-UHFFFAOYSA-N COc1ccc2c(C(C)=O)c3c(n2c1)C(=O)c1ccccc1C3=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +MCSUUWAXVCCGQU-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccc(C)cc13)C(=O)c1ccccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] fungi +CORKRJLKKMTFGT-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccc(OC)cc13)C(=O)c1ccccc1C2=O chembl_34 5.0 [] [] [] fungi +KJNYEQYOEFMWNG-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccc(CC)cc13)C(=O)c1ccccc1C2=O chembl_34 4.5 ['Anthraquinones and anthrones', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] fungi +JIEOYXPZHWLLMD-UHFFFAOYSA-N CCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1ccccc1C2=O chembl_34 5.0 [] [] [] fungi +UHTMAZRWXAPGRH-UHFFFAOYSA-N COC(=O)c1c2c(n3ccc(OC)cc13)C(=O)c1ccccc1C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +MKDGMDTVQFWSGD-UHFFFAOYSA-N CCc1ccn2c3c(c(C(=O)OC)c2c1)C(=O)c1ccccc1C3=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +WIZADKKSVLLGPJ-UHFFFAOYSA-N COC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1ccccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +GOEXGMDJZAOEAQ-UHFFFAOYSA-N Cc1ccn2c3c(cc2c1)C(=O)c1ccccc1C3=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +MIASOFZSKIIHFW-UHFFFAOYSA-N COc1ccn2c3c(cc2c1)C(=O)c1ccccc1C3=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +YXOSRPLXMRWYLY-UHFFFAOYSA-N Cc1ccn2c3c(c(C)c2c1)C(=O)c1ccccc1C3=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +WGERHHQAHNHDED-UHFFFAOYSA-N COc1ccn2c3c(c(C)c2c1)C(=O)c1ccccc1C3=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +ZFBRVTDMLPWHAF-UHFFFAOYSA-N CCc1ccn2c3c(c(C)c2c1)C(=O)c1ccccc1C3=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +GXGUULPKISAYBB-UHFFFAOYSA-M CC1=C(C)C(=O)C([n+]2ccc(C)cc2)=C(Cl)C1=O.[Cl-] chembl_34 5.0 fungi +LQHATXXUDJOBPU-UHFFFAOYSA-M COc1cc[n+](C2=C(Cl)C(=O)C(C)=C(C)C2=O)cc1.[Cl-] chembl_34 5.0 fungi +RCDIUAFMNCXJRV-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +WOCSPNRZLDTOCA-UHFFFAOYSA-M COc1cc[n+](C2=C(Cl)C(=O)c3ccccc3C2=O)cc1.[Cl-] chembl_34 4.0 fungi +WCEPNDMPLIQCRV-OJAZTNHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZEDLCNSLPBDLFP-ZMUZSPFESA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccc3F)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JKKLKAZLIBJEPF-ZMUZSPFESA-N C#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccc3F)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +YBLRRABQDNLDNI-PXBYLRBDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YABDNTZZAVHWOX-BEYZLAPNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IQHRRVHREPCTNF-YPFMHBRLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MSSRTNULANGYLJ-OJAZTNHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(F)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UPSAYJJVUJHXPK-ZMUZSPFESA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccc(F)c3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JITZARGVNBYPNB-ZMUZSPFESA-N C#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccc(F)c3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +OYWYPNKPNZFMFG-BEYZLAPNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(F)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PTSDBVTTXVQILF-YPFMHBRLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(F)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KNGBHLUPOGUAMW-KNMJENDYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(F)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(F)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IUOITYNTRNBQTM-OJAZTNHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LEDJAIQWCAOZFM-ZMUZSPFESA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccc(F)cc3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AMUBGUVIPPRVRT-PXBYLRBDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YWRJOCYVCBZMMI-YPFMHBRLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UCPBBOKYIVBKIP-ZYSABJRQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ONSJJGXYGYQNDW-ZPHKKCNJSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KFTYGGJULSWPIY-ZPHKKCNJSA-N C#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +WSFMYMVKOJEOQT-ZYSABJRQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZJHDDCBLRMSUOR-ZPHKKCNJSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FGSNTOKVXOFMAN-ZPHKKCNJSA-N C#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +PGKXCHOGJAIFOX-BGICDBOJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccccc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RSMHFLXGVPDHHG-ZPHKKCNJSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccncc3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PIUAHGAFTQUYHL-ZMUZSPFESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DRTFIDMOOBQDDA-ZMUZSPFESA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccc3[N+](=O)[O-])[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 gram-positive +WCQSEOBKJBCBNM-ZMUZSPFESA-N C#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccc3[N+](=O)[O-])[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +PSILHGIGLAVHQX-BEYZLAPNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 gram-positive +IGQDLIZOGKDLQA-BEYZLAPNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 gram-positive +UKHJYZJJBABWSA-OJAZTNHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc([N+](=O)[O-])c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 gram-positive +HSLAIISNGRJMIN-ZMUZSPFESA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccc([N+](=O)[O-])c3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 gram-positive +RYHCMKNCTKVGLZ-ZMUZSPFESA-N C#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccc([N+](=O)[O-])c3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +UWYITJXOXDBTTP-PXBYLRBDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc([N+](=O)[O-])c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 gram-positive +LVBKKJXGQIWMRZ-OJAZTNHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 gram-positive +FPNYALLFLHCFJW-WLMBYKNVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KFQDJLULMMDWKJ-CYKMQEFNSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5cccnc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 8.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BMONCAWYBYFBNQ-WLMBYKNVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 7.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MIONQCXGPQGXKU-CYKMQEFNSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5cccnc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YNEVTBVMLHVVKJ-DUNCRFHOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccc(N)nc4)c3)C(=O)O[C@]12C chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VXPIMWBWEWCPDB-RYETTWBJSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccc(N)nc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RGXJLBUWBMCRMW-DUNCRFHOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4ccc(N)nc4)c3)C(=O)O[C@]12C chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KUBAQRCKBDOAPJ-RYETTWBJSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccc(N)nc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JLBXKLGQMPYHRI-JKKOWCRPSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc5ncccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BTHOLFQTLFPITK-CFURLCCZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12C chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AIXFOIXKXRFWMV-JKKOWCRPSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc5ncccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZVQIXBJPNWSLLJ-CFURLCCZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12C chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WIWBVJYGIXOSSD-UGEFMLOKSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4ccc5cccnc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +IRKIYZMLVGSKBR-UGEFMLOKSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4ccc5cccnc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UGAIIJUEERFBHW-BTRKGQQFSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccccc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ALDCPAXXNIBEJF-DWZZUFDDSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5cccc(N)c5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 8.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WJZHNNLJKCGWTQ-WLMBYKNVSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5cncnc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 8.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VISKXMLSVQJTQJ-VYTNSHIVSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5cnc(N)nc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FITYYAJUHHEUCL-RYETTWBJSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccnc(N)c5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XDBCFWSPJBZYTI-XMRDBXLASA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccco5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FSERNQSPJLCHTH-MJFHAACUSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cncc4-c4ccco4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XZWQYCKILXEAQG-WLMBYKNVSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccoc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YBWOBWWLCGNOPP-JKKOWCRPSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc5cccnc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DWBMFKPVHREIDW-WJKLTGMZSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc5cnccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LVBMRLAAKRFART-RSSPFTEBSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc5ccncc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PIHLUOMMCPNAES-CFURLCCZSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc5cncnc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CMDYTNDAJUVIEW-MTPCDNNRSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc5c(N)ncnc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DWVRFAGCQMACSW-JQBZVYOCSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YHIIYOQGBHJAFL-WQRHYEAKSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XAFPIIQEWCRVCT-YVLHZVERSA-N O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)SC1=S chembl_34 5.0 [] [] [] gram-positive +GDERKNVUSXBFED-YVLHZVERSA-N O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)SC1=S chembl_34 5.0 [] [] [] gram-positive +QFQDHIXYDLKLMU-BOPFTXTBSA-N O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CWIBSGXRWDIFOO-IUXPMGMMSA-N O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S chembl_34 5.0 [] [] [] gram-positive +WTUBSRLYDJTGCO-YVLHZVERSA-N O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2F)SC1=S chembl_34 4.0 [] [] [] gram-positive +ZPWZJECWRLVFNT-YVLHZVERSA-N O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S chembl_34 5.0 [] [] [] gram-positive +DDHZDXVVUIAFRN-WQRHYEAKSA-N COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WBWOJMWXHFYEFL-YVLHZVERSA-N O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2Cl)SC1=S chembl_34 4.0 [] [] [] gram-positive +OPHISYNINYJLRB-ODLFYWEKSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +POKLAPYLFQIXIW-YVLHZVERSA-N O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S chembl_34 5.0 [] [] [] gram-positive +RDUVWTFQUMZLIG-PDGQHHTCSA-N O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QUZQYKYGVHDDBX-ZDLGFXPLSA-N O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FSRVYXQOXYGCLR-UYRXBGFRSA-N O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZMGPAQFHNPOHDY-ODLFYWEKSA-N O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CBZKOVALZBMLBQ-NDENLUEZSA-N O=C(O)CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MSCZSHSUKYAQRV-BKUYFWCQSA-N O=C(O)CCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +KVVJWBDGNUFFSP-UHFFFAOYSA-M Cc1cc[n+](C2=C(Cl)C(=O)c3ccccc3C2=O)cc1.[Cl-] chembl_34 4.0 fungi +FQWQSWSGNVKUCC-XSMYZTMCSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCOC4)nc32)[C@H](O)[C@@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +UPKYDVOWZGHQRD-QYVSTXNMSA-N Nc1nc(OCC2CC2)nc2c1ncn2[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +YCQVVJDIRKJRDL-LWCRYBRRSA-N CC1CC1COc1nc(N)c2ncn([C@@H]3O[C@H](CF)[C@@H](O)[C@H]3O)c2n1 chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +HSFOAUWXLSLBBI-QDYOZFCWSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(O[C@H]4CC[C@H](C(F)(F)F)CC4)nc32)[C@H](O)[C@@H]1O chembl_34 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +DUKRHIGFPRWONF-FRJWGUMJSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCC(F)(F)CC4)nc32)[C@H](O)[C@@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +WCCXSIPIPFVPLO-JNCSJYHUSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC(C4CC4)C(F)(F)F)nc32)[C@H](O)[C@@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +VSWMHQDCWRIITL-MDSCUQPFSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC(F)(F)C4(F)F)nc32)[C@H](O)[C@@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +BRGKIZPCCMIWNW-VXSOYKKHSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CC(F)(F)C4(F)F)nc32)[C@H](O)[C@@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +FFBXVMUCTAHDQI-PMXXHBEXSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CCC(F)(F)CC4)nc32)[C@H](O)[C@@H]1O chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +KHZHERABNDMDHB-PEXRMNMUSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4C[C@@H]5C[C@@H]5C4)nc32)[C@H](O)[C@@H]1O chembl_34 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +BTRWFNYVSKFGDI-KYJUHHDHSA-N O=C(CNC(=O)Nc1ccccc1F)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +RYUSVQKRDNZXRV-RMFXYIPJSA-N CC(C)[C@H](NC(=O)CNC(=O)Nc1ccccc1F)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JEFQJXXDSDJGLN-RMFXYIPJSA-N CC(C)[C@H](NC(=O)CNC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +YPLRXWSOBUVLKS-QXUSSCGESA-N O=C(CNC(=O)Nc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UERRBEUODJTBSM-QXUSSCGESA-N O=C(CNC(=O)Nc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +AKQPAXTTZHUFQN-KYJUHHDHSA-N O=C(CNC(=S)Nc1ccccc1F)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +HOEGJTXVWUFQOC-RMFXYIPJSA-N CC(C)[C@H](NC(=O)CNC(=S)Nc1ccccc1F)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +CSURAUKKMBFUSF-RMFXYIPJSA-N CC(C)[C@H](NC(=O)CNC(=S)Nc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +AVLOZUDWQQFKFE-QXUSSCGESA-N O=C(CNC(=S)Nc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 chembl_34 5.0 5.0 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] fungi +NTRSSOQBWNAOEV-QXUSSCGESA-N O=C(CNC(=S)Nc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1 chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GFEYDVZRYBWTDW-POWSXZFQSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)Nc1ccccc1F)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WCHTYFWRCGBWHK-GFLPGQDNSA-N CC(C)[C@H](NC(=O)CNC(=O)Nc1ccccc1F)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +BYSPNPLLDFEXKL-IWQNTTPNSA-N O=C(CNC(=O)Nc1ccccc1F)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +HUGBQJPNZLQVTO-GFLPGQDNSA-N CC(C)[C@H](NC(=O)CNC(=S)Nc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PTTKFLTYHPQDQK-IWQNTTPNSA-N O=C(CNC(=S)Nc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1 chembl_34 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UMNZGYPFIQOGPO-VNJJOJPVSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)Nc1ccccc1F)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VCILVTMWNYFPBX-VNJJOJPVSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)CNC(=S)Nc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(c2noc3cc(F)ccc23)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +YXEDYKVLAVIYMQ-YVMPEBFNSA-N COc1ccc(NC(=S)NCC(=O)N[C@@H](CCC(=O)OC2CCCCC2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)cc1 chembl_34 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DQIUGQMOVHVHRF-DWXKMXFISA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)CNC(=O)Nc1ccccc1F)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LZFNVOJNIRUIDW-DWXKMXFISA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)CNC(=S)Nc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GREXHRJYKBNJTK-KFAFQTEZSA-N COc1ccc(NC(=S)NCC(=O)N[C@@H](CCC(=O)OC2CCCCC2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)cc1 chembl_34 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JYSUYJCLUODSLN-UHFFFAOYSA-N NNc1nc2ccccc2s1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QWLHJVDRPZNVBS-UHFFFAOYSA-N O=Cc1ccc(Oc2ccccc2)cc1 chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +DXWBQHZLDLXBBO-UHFFFAOYSA-N O=Cc1ccc(Oc2ccccc2Cl)cc1 chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +BLCXBCYVCDPFEU-UHFFFAOYSA-N O=Cc1ccc(Oc2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KCQNWTXKDFQAFA-STZFKDTASA-N C(=N\Nc1nc2ccccc2s1)\c1ccc(Oc2ccccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BBHNKITVMHYJCV-XKZIYDEJSA-N Clc1ccccc1Oc1ccc(/C=N\Nc2nc3ccccc3s2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JOKIPZMKVOKKTO-XKZIYDEJSA-N Clc1ccc(Oc2ccc(/C=N\Nc3nc4ccccc4s3)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HHXIEWAXAWBXIN-FMCGGJTJSA-N Clc1ccc(Oc2ccc(/C=N\Nc3nc4ccccc4s3)cc2)c(Cl)c1 chembl_34 6.0 [] [] [] acid-fast +JHDYNQCMHOHVFZ-QRVIBDJDSA-N Cc1cc(Oc2ccc(/C=N\Nc3nc4ccccc4s3)cc2)ccc1Cl chembl_34 5.0 [] [] [] acid-fast +ZHCFTPARYXMAME-XKZIYDEJSA-N Clc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4)cc3)sc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HTZRGHKVYRCQQT-FMCGGJTJSA-N Clc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4Cl)cc3)sc2c1 chembl_34 6.0 [] [] [] acid-fast +SOSVWCOFWBWLLM-FMCGGJTJSA-N Clc1ccc(Oc2ccc(/C=N\Nc3nc4ccc(Cl)cc4s3)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PAVHMKWZOHGGSB-BHGWPJFGSA-N Clc1ccc(Oc2ccc(/C=N/Nc3nc4ccc(Cl)cc4s3)cc2)c(Cl)c1 chembl_34 6.0 [] [] [] acid-fast +ZCOZCHRXOFAIPQ-MSXFZWOLSA-N Cc1cc(Oc2ccc(/C=N\Nc3nc4ccc(Cl)cc4s3)cc2)ccc1Cl chembl_34 5.0 [] [] [] acid-fast +NFTLQGMKILMMDO-HMAPJEAMSA-N Cc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4)cc3)sc2c1 chembl_34 5.0 [] [] [] acid-fast +AYHMSPKJACQCFT-QRVIBDJDSA-N Cc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4Cl)cc3)sc2c1 chembl_34 5.0 [] [] [] acid-fast +WTUCYMPZLDHNGF-QRVIBDJDSA-N Cc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4)cc3)sc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QNKSXCISCMZEFV-MSXFZWOLSA-N Cc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4Cl)cc3)sc2c1 chembl_34 5.0 [] [] [] acid-fast +BJESROZQONEFGO-CFRMEGHHSA-N Cc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)c(C)c4)cc3)sc2c1 chembl_34 5.0 [] [] [] acid-fast +VLVKGPWGOUGZLI-HMAPJEAMSA-N COc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4)cc3)sc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AKAXISJQRDWLFH-QRVIBDJDSA-N COc1ccc2nc(N/N=C\c3ccc(Oc4ccccc4Cl)cc3)sc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RZTPTUDZAKYNHG-QRVIBDJDSA-N COc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4)cc3)sc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OVYLUJQZRHHDQS-MSXFZWOLSA-N COc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4Cl)cc3)sc2c1 chembl_34 5.0 [] [] [] acid-fast +BLFBKHXQBFYGFY-CFRMEGHHSA-N COc1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)c(C)c4)cc3)sc2c1 chembl_34 5.0 [] [] [] acid-fast +RGMMFWMQMDYOJH-BKUYFWCQSA-N O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(Oc4ccccc4)cc3)sc2c1 chembl_34 5.0 acid-fast +QESSXZADULOPKE-UUYOSTAYSA-N O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(Oc4ccccc4Cl)cc3)sc2c1 chembl_34 5.0 acid-fast +RRDXNMCZQPTQSG-UUYOSTAYSA-N O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4)cc3)sc2c1 chembl_34 5.0 acid-fast +UDYDSRXXYPXSEE-KSEXSDGBSA-N O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(Oc4ccc(Cl)cc4Cl)cc3)sc2c1 chembl_34 5.0 acid-fast +ZADGJOSFEKSMPA-FMCGGJTJSA-N Cc1cc(Oc2ccc(/C=N\Nc3nc4ccc([N+](=O)[O-])cc4s3)cc2)ccc1Cl chembl_34 5.0 acid-fast +SQQAXLOVTRHORN-SRONGMKFSA-N CCCCCCCC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N[C@@H]1C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 chembl_34 2.0 2.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZQEKJRXFSKNCOW-MMWHHLEDSA-N CCCCCCCC(=O)[C@H](CCCCN)N[C@@H]1C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 chembl_34 2.0 2.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ORETWPAWBBVUAD-WCFQCFQRSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 2.0 1.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YOPOMDRZDQFMKF-NUJNNQRKSA-N CCCCCCCC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N[C@H]1C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 chembl_34 2.0 2.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SQQAXLOVTRHORN-PHHDQSHTSA-N CCCCCCCC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N[C@H]1C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 chembl_34 3.0 2.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZQEKJRXFSKNCOW-SYRNNFLRSA-N CCCCCCCC(=O)[C@H](CCCCN)N[C@H]1C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 chembl_34 2.5 2.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FFLLXLBMJLKPBH-MYALHVRISA-N CCCCCCCC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 chembl_34 2.0 1.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ORETWPAWBBVUAD-RFGYCRMSSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@H](N)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 2.0 1.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JJBWEBWBMNYISO-JVRNSTHTSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JJBWEBWBMNYISO-XAIWJKNVSA-N CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XWPAOSUTBOWJGC-SWEYTCGWSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@H](C(=O)O)C(C)C)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XWPAOSUTBOWJGC-MYPSAWKPSA-N CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@H](C(=O)O)C(C)C)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CTPLVCULCZOCEI-SWEYTCGWSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)N[C@H](C(=O)O)C(C)C)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +CTPLVCULCZOCEI-MYPSAWKPSA-N CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@H](CCCN)NC(=O)N[C@H](C(=O)O)C(C)C)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +JKWZLKGKZXOIDO-FTZFKNBWSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JKWZLKGKZXOIDO-NMXOFGCVSA-N CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KGMNJXLPERXXHK-RYROEZDYSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](N)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KGMNJXLPERXXHK-NKKJHRCTSA-N CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](N)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FRLOSTZYJBCLAW-FDMQUZCDSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](N)CCCN)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SKAWLNXBLHRZEH-FDMQUZCDSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZGSGAFNILYNYMA-MQHFXOOJSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](N)CCCSC)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 5.0 4.5 [] [] [] gram-positive +SAZKESSELLMJRZ-YLSWUKSGSA-N CCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PRMBLSYLJSOAKI-YNEHKIRRSA-N O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +OSPYNOOWXPVLCJ-QJPTWQEYSA-N O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +BOJZPQBLBWFRGF-UHFFFAOYSA-N Cc1c(NCc2nnc(Nc3ccc(S(N)(=O)=O)cc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +TXNSWBDUYZBVFH-UHFFFAOYSA-N Cc1c(NCc2nnc(Nc3ccc(O)cc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SBNDGHZXELWOKX-UHFFFAOYSA-N Cc1c(NCc2nnc(Nc3ccc([N+](=O)[O-])cc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.5 acid-fast +LUJZPOPUJGFUFZ-UHFFFAOYSA-N Cc1c(NCc2nnc(Nc3ccc(F)c(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LDVMWZOOJHVMRL-UHFFFAOYSA-N Cc1c(NCc2nnc(Nc3ccc(Br)cc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QWKLLTRYMSJXIW-UHFFFAOYSA-N Cc1c(NCc2nnc(Nc3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BSSNWNXZPAFPRI-UHFFFAOYSA-N Cc1c(NCc2nnc(Nc3ccc(F)cc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VGZKBDIQAYNTOC-UHFFFAOYSA-N Cc1c(NCc2nnc(Nc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UKZYRDWSZIELIH-UHFFFAOYSA-N Cc1cccc(C)c1Nc1nnc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UUSLZUHXZFKMJB-UHFFFAOYSA-N Cc1ccc(Nc2nnc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)o2)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LBVZPVRTNINKKE-UHFFFAOYSA-N COc1ccc(Nc2nnc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JHEPUUGVKMBHFR-UHFFFAOYSA-N Cc1ccc(Nc2nnc(CNc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YDWHLTTWVHWXIH-UHFFFAOYSA-N Cc1c(Cl)cccc1Nc1nnc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AVBQYXGZQJFNBS-UHFFFAOYSA-N Cc1c(NCc2nnc(Nc3ccccc3Cl)o2)c(=O)n(-c2ccccc2)n1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JWYUZWGPTXAZTJ-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1cccc(Cl)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XWZHXEBXBMQRGN-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1ccc(Br)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AHUGPHKJFGGARD-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1ccc(Cl)c(Cl)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZUPMCXPBLSDSCB-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1ccc(F)c(F)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FNFHBMIZTXYTTB-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1ccc(Br)cc1Cl chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QOQKKTJVNFZJKL-UHFFFAOYSA-N N#Cc1ccccc1NC(=O)Cc1cccc(Oc2ccccc2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +ONVIYFFLBVLONK-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LALRIWHBBBCGCE-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1ccc(OC(F)(F)F)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WZAHIQUKDFITLB-UHFFFAOYSA-N COc1ccc(NC(=O)Cc2cccc(Oc3ccccc3)c2)c(OC)c1 chembl_34 4.0 [] [] [] acid-fast +XRZKANPSQFDLFE-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1cccc([N+](=O)[O-])c1 chembl_34 4.0 acid-fast +LOIQYDYENJETMJ-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 acid-fast +JJIVTZVWEIWTNY-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1cccc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +TZOCCEMAVMUSND-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)NC(c1ccccc1)c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CNAWHQQYXWXDCA-UHFFFAOYSA-N COc1ccc2nc(NC(=O)Cc3cccc(Oc4ccccc4)c3)sc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZZBYGRHPYLEVOL-UHFFFAOYSA-N Cc1ccc(NC(=O)Cc2cccc(Oc3ccccc3)c2)nc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CBGWTQLXMXTQBU-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccccc2)c1)Nc1nccs1 chembl_34 4.0 [] [] [] acid-fast +UPKHNEQYUCFSTE-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccc(Cl)cc2)c1)Nc1cccc(Cl)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZYOYPVAEQAPJBT-UHFFFAOYSA-N O=C(Cc1cccc(Oc2ccc(F)cc2)c1)Nc1cccc(Cl)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VHCMSOXBZOXLAG-UHFFFAOYSA-N O=C(Nc1cccc(Cl)c1)c1cccc(Oc2ccccc2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GSASVBXJXFQKNE-UHFFFAOYSA-N O=C(CCc1cccc(Oc2ccccc2)c1)Nc1cccc(Cl)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BHKAEZGZVWTBLE-UHFFFAOYSA-N O=C(CCCc1cccc(Oc2ccccc2)c1)Nc1cccc(Cl)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WFZMWSWIJMGBEC-UHFFFAOYSA-N O=C(Nc1cccc(Cl)c1)c1ccc(Oc2ccccc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KQHWRFPXTWPBDQ-UHFFFAOYSA-N O=C1C=CC=CC1=C1c2cc(O)c(O)cc2Oc2cc(O)c(O)cc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YDCFOUBAMGLLKA-UHFFFAOYSA-N O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +TZVNNUHRZXQCHM-UHFFFAOYSA-N Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GEXAPRXWKRZPCK-UHFFFAOYSA-N C=Cc1cc(O)cc2c1-c1ccc(O)c(C)c1CC2 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GOPUHTXVZGIOHN-UHFFFAOYSA-N NNC(=O)c1ccc(O)cc1O chembl_34 3.5 3.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +IMOSCMWGCGQYOB-DTQAZKPQSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccccc2)cc1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LDWVEKRSLDSEHD-DTQAZKPQSA-N Cc1ccc(/C=C/C(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HNXVEBQAGVBSPR-SFQUDFHCSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QXQUEGFEESYDRQ-NTCAYCPXSA-N COc1cccc(/C=C/C(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +TWHFXDBQJDRVLJ-LFIBNONCSA-N COc1ccc(/C=C/C(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MTVFSUDSRUIJRJ-GXDHUFHOSA-N COc1ccc(/C=C/C(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YESNACADDXYHCS-RVDMUPIBSA-N COc1ccc(/C=C/C(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PEVLZRVQIKDLBF-NTCAYCPXSA-N CCc1cc(/C=C/C(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DVYBMLVVJMACNA-NTCAYCPXSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccccc2O)cc1 chembl_34 3.5 3.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QKKAWMCESKPEIZ-SDNWHVSQSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2cccc(O)c2)cc1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BCFIKACSAFSIOE-XNTDXEJSSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccc(O)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SHOKGPSREIBFDM-GXDHUFHOSA-N CCOc1cc(/C=C/C(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1O chembl_34 4.0 3.5 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GKNHUARXLCMEIA-UKTHLTGXSA-N COc1cc(/C=C/C(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1O chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DZPOLILRBRXJKL-NTCAYCPXSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 chembl_34 5.0 4.0 5.0 fungi +FYEWGVKGJUTVRL-SDNWHVSQSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 chembl_34 4.0 4.0 4.0 fungi +KMVSAOGXYSSBGM-MDWZMJQESA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2cc(O)ccc2[N+](=O)[O-])cc1 chembl_34 5.0 4.5 4.0 gram-positive +NLKWFVHGMYXEKR-SDNWHVSQSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2cccc(F)c2)cc1 chembl_34 5.0 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XPVOUFJIWANKAJ-XNTDXEJSSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccc(F)cc2)cc1 chembl_34 4.0 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FDQBKKMMPNBCOY-NTCAYCPXSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccccc2Cl)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HKGCLEHPUUPUHH-XNTDXEJSSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XNLLXGVEVABWAA-UKTHLTGXSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VGBMOSRPZRGVFI-SDNWHVSQSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2cccc(Br)c2)cc1 chembl_34 5.0 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PLYVJUOUJYLAEX-SFQUDFHCSA-N C=CCOc1ccc(/C=C/C(=O)c2ccccc2NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 chembl_34 4.5 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AFGUOIXFCMECBR-XMGZOKRTSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/C=C/c2ccccc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JGZDWUKYCDPVPK-JLHYYAGUSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccc[nH]2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YZJFWJYBSYEYAV-JLHYYAGUSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2cccnc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DOOOZQUTLOLIHU-DHZHZOJOSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2ccncc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZMSZFIAGWBBDFC-VHEBQXMUSA-N Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C(=O)/C=C/c2c3ccccc3cc3ccccc23)cc1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UISVOFCCNUPNLI-PGFCNSGNSA-N CCC[C@@H]1C(=O)OC2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 chembl_34 4.5 ['Angucyclines', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YMBCQAMVBMTDAL-BEJQPSFTSA-N CCCC[C@@H]1C(=O)OC2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +UMRZDMGZKKABKI-WTQRLHSKSA-N NCCC[C@@H](N)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UMRZDMGZKKABKI-NQCNTLBGSA-N NCCC[C@H](N)C(=O)NC(CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UMRZDMGZKKABKI-XZOQPEGZSA-N NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UMRZDMGZKKABKI-GOTSBHOMSA-N NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BFVKKICYWPZLAA-YQCCUIQWSA-N CC(C)=CC/C(C)=C/CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZESFGBKJACIUEY-DCBKTECLSA-N CC(C)=CC/C(C)=C/CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VFOAAIIORKZVIH-MDWZMJQESA-N O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1 chembl_34, spark 4.0 5.0 gram-negative +LSSOWNNCJUCCKU-LZYBPNLTSA-N COc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc(OC)c1OC chembl_34 4.0 gram-positive +JODDSEWWVIRFAR-CZJOGIJPSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +RTDQCAHKUGLFKS-RTTHIGFLSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3c(OC)cccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Terpenoids'] gram-positive +PLZGUQVMWNJBML-HQNYBAHZSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3c(cccc3[N+](=O)[O-])C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +BUUADSOBTFXZHF-HQNYBAHZSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(F)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +XCYZWEPTOVXTKY-HQNYBAHZSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc([N+](=O)[O-])cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +GBBCDWOMZGMMSN-KFMLIIKKSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3cc(N4CCOCC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YBVQVAQOVBAYDB-XKKFJJEYSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3cc(N4CCCCC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +ZSZQXTMOXSRKDV-XKKFJJEYSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3cc(N4CCN(C)CC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GNJVNSKLPUQHIA-MIQKMVIMSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3cc(NCc4ccccc4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Pseudoalkaloids'] ['Terpenoids'] gram-positive +YKDQKGMLZCGPID-GIBXRDDQSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3cc(NC(=O)C(F)(F)F)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +AFMDVDGFVLGVNM-HQNYBAHZSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3cc(N)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +KFQNLFKFWPTGCZ-HQNYBAHZSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3c(N)cccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +RCMIRHZLOSRWPD-HQNYBAHZSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(N)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +OUHZCGFCSRNUFQ-GMQLSJGPSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CN4CCOCC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +BBWPBIWGWQNZBY-XSZGGWHTSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CN4CCN(C)CC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +YNUJMGMZINCSSH-QOHQEKJRSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CN4CCN(CCO)CC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YSPDYPAUDXRCQC-XSZGGWHTSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CCN4CCOCC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +YARUSIJVVXLEEC-QOHQEKJRSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CCN4CCN(C)CC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CZXAHZINJFICFL-ASFOFASGSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CCN4CCN(CCO)CC4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HWZNZTVNCRKFDR-BPPWLOKXSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3c(NC(=O)[C@@H](N)C(C)C)cccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +VIHSMKGABLQVTR-KZXDOAJZSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)[C@H](C)N)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +ZILVBVDTSGYJRI-BPPWLOKXSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)[C@@H](N)C(C)C)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +IDNNMBGYZXZZCQ-BFBUORTBSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 [] [] [] gram-positive +MMIDQMPOJHSZQA-KHGOQTAASA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OC)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +OGUCGEZDVIBBAR-JPMIORLESA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3ccccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +TZHLZDKCGIXZEE-PPABVGKBSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OC)c([N+](=O)[O-])cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +SRMOLKNNWPWJHU-RTTHIGFLSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +PCXCXUASLBPJIU-FJRHKMCFSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCN4CCOCC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CMYRRZUJMQCVKC-ZFPBZOFBSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCN4CCCCC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SVBFBXVTEMNSOG-ZFPBZOFBSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCN4CCN(C)CC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AYUSZACPKHUHRU-ZFPBZOFBSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCCN4CCOCC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Pseudoalkaloids'] ['Terpenoids'] gram-positive +UZKSDHFJIIUOIS-MQSNAJSOSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCCN4CCCCC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OJQZXWZEAZCJHU-MQSNAJSOSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCCN4CCN(C)CC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MKEUGKLYUYKEDF-MQSNAJSOSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3cc(OCCCCN4CCOCC4)ccc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Terpenoids'] gram-positive +OLVLEVQKHVUZER-RTTHIGFLSA-N C=C[C@]1(C)C[C@@H](OC(=O)N2CCc3ccc(N)cc3C2=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +RUQKGZDUIMYAIL-CZJOGIJPSA-N C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(OC)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +SHXYOOWNQCXHIT-UHFFFAOYSA-N NCCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VPFWJPGDIDFJDH-FKUFVTGZSA-M CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)CO.[Na+] chembl_34 5.0 fungi +XJZGUAOGZWCCNE-KXZRJNSZSA-N CCCCCCCCCCC/C=C/C[C@H](OS(=O)(=O)O)[C@H](O)[C@H](N)CO chembl_34 5.0 4.5 4.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-positive +AMKJRXWVNVNVKO-WHTXQBFGSA-N CC(C)CCCCCCCC/C=C/C[C@H](OS(=O)(=O)O)[C@H](O)[C@H](N)CO chembl_34 4.0 4.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-positive +KZLMQHDECHRBBR-PHAHAWKESA-N CCCCCCCCCC/C=C/C[C@H](OS(=O)(=O)O)[C@H](O)[C@H](N)CO chembl_34 4.5 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-negative +NWRXBHYKSSIGGL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC1=NCCCC1 chembl_34 5.5 [] [] ['Fatty acids'] fungi +CONNDXGZVSUUIR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC1=NCCCC1 chembl_34 5.0 [] [] [] fungi +WYOKZEKWRDCHKA-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=NCCCC1 chembl_34 5.0 [] [] [] fungi +TUZVIXPBBYMXPF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC1=NCCCC1 chembl_34 5.0 [] [] ['Fatty acids'] fungi +MPXOQAUKMDCUJV-UHFFFAOYSA-N CCCCCCCCCCCCCCC1=NCCCC1 chembl_34 5.0 [] [] [] fungi +AJFNRWXJGGOVBJ-UHFFFAOYSA-M CCCCCCCCCCCCCCCCC1(O)C=CC2=[N+](C)CCCN21.[I-] chembl_34 6.0 fungi +LUJDHEQVDCNZNA-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCC1(O)C=CC2=[N+](C)CCCN21.[I-] chembl_34 6.0 fungi +DLVHYEKWZAHLCM-UHFFFAOYSA-M CCCCCCCCCCCCC1(O)C=CC2=[N+](C)CCCN21.[I-] chembl_34 5.0 fungi +DIWDFKWQALOKDP-UHFFFAOYSA-M CCCCCCCCCCCCCCC1(O)C=CC2=[N+](C)CCCN21.[I-] chembl_34 6.0 fungi +CTXBSRNAIKDQAR-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +YFTFGURTWRWKQK-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BTXQSBMMGXYULY-UHFFFAOYSA-N COc1cc(NC(=S)NNC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc(OC)c1OC chembl_34, spark 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AZYHXCWSRFPRAF-UHFFFAOYSA-N COc1cc(NC(=S)NNC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)cc(OC)c1OC chembl_34, spark 4.5 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +QQHROFJPPMNBTM-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(-c2n[nH]c(=S)n2-c2ccc(OC(F)(F)F)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UNFRKQCRFAXVAZ-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2n[nH]c(=S)n2-c2ccc(OC(F)(F)F)cc2)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OIKKFLIFGAUERU-UHFFFAOYSA-N COc1cc(-n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)cc(OC)c1OC chembl_34, spark 4.5 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +DELZLUPPFDLYAI-UHFFFAOYSA-N COc1cc(-n2c(-c3ccc(S(=O)(=O)c4ccc(Br)cc4)cc3)n[nH]c2=S)cc(OC)c1OC chembl_34, spark 4.5 4.0 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +ZLDRQCRXTBPBBN-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LDBJDRHROOWMDA-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)s2)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RMPSEPKFDMGYBA-UHFFFAOYSA-N COc1cc(Nc2nnc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)s2)cc(OC)c1OC chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +JKTYNNRAKYGDHX-UHFFFAOYSA-N COc1cc(Nc2nnc(-c3ccc(S(=O)(=O)c4ccc(Br)cc4)cc3)s2)cc(OC)c1OC chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QTULCRAQJQBERH-ZLFWGDKGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3cn(CCCNc4ccnc5cc(Cl)ccc45)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CWSFFJKVXPTVRH-WDCXUQENSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CNc3ccnc4cc(Cl)ccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QJRIDGZTCZXWKO-ASQFGKAHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CCCNc3ccnc4cc(Cl)ccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IBGQBWCCXPORQP-GGXWVIOLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)CCCNc3ccnc4ccccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +BMZMSZGDQLCFLT-GAFQBZMISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNc3ccnc4ccc(Cl)cc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GCQKEUONPQJHSM-AWGVHYQESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNc3ccnc4ccc(Cl)cc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WGDLZZQEARLPRC-YFFKGRPLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNc3ccnc4ccccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QKOSEVHGBDPNKZ-QYHWOGKCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCNC(=O)CCCNc3ccnc4cc(Cl)ccc34)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SVPRPJPTRRYSPV-UHFFFAOYSA-N Nc1nc(COC(=O)C2(c3ccc(Cl)cc3)CC2)cs1 chembl_34, spark 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +DQFPQKKBNWDDEC-UHFFFAOYSA-N Nc1nc(COC(=O)Cc2cccc(C(F)(F)F)c2)cs1 chembl_34, spark 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UDSGZUIPQUMKGY-UHFFFAOYSA-N Nc1nc(COC(=O)Cc2ccccc2OC(F)(F)F)cs1 chembl_34, spark 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KRTCZGOYLRVMOA-UHFFFAOYSA-N Nc1nc(COC(=O)c2cc(F)cc(C(F)(F)F)c2)cs1 chembl_34, spark 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +LPYZSWIBDBTPKH-UHFFFAOYSA-N N#CCCc1cccc(C(=O)OCc2csc(N)n2)c1 chembl_34, spark 5.0 5.0 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +DZAPVDNNWPQNLI-UHFFFAOYSA-N N#Cc1ccccc1C(=O)OCc1csc(N)n1 chembl_34, spark 5.0 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NMDXFKDAZUNOAI-UHFFFAOYSA-N Nc1nc(COC(=O)c2cccs2)cs1 chembl_34, spark 5.0 5.0 5.0 5.0 [] [] ['Amino acids and Peptides'] fungi +YYZCNTQKXHOWFD-UHFFFAOYSA-N Nc1nc(COC(=O)c2cccc([N+](=O)[O-])c2Cl)cs1 chembl_34, spark 5.0 5.0 5.0 6.0 acid-fast +RDFOFTUJLJCBIP-UHFFFAOYSA-N N#Cc1ccc(C(=O)OCc2csc(N)n2)cn1 chembl_34, spark 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +TXEHPVWGCWTQAS-UHFFFAOYSA-N Nc1nc(COC(=O)c2c(F)cccc2Cl)cs1 chembl_34, spark 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IKRVQFVXCBXBJB-UHFFFAOYSA-N Nc1nc(COC(=O)c2c(F)cc(F)cc2F)cs1 chembl_34, spark 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HECBKFYCDMNQAM-UHFFFAOYSA-N Nc1nc(COC(=O)c2ccco2)cs1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Amino acids and Peptides'] fungi +GLHMPCUETHVTTE-UHFFFAOYSA-N Nc1nc(COC(=O)c2ccc3ccccc3c2)cs1 chembl_34, spark 5.0 5.0 5.0 5.5 [] [] [] acid-fast +SJFIEUXPISGDQZ-UHFFFAOYSA-N Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)cs1 chembl_34, spark 5.0 5.0 5.0 6.0 acid-fast +SMDRXWLCOHUUFT-UHFFFAOYSA-N Nc1nc(COC(=O)c2c(Cl)cc(Cl)cc2Cl)cs1 chembl_34, spark 5.0 5.0 5.0 5.0 [] [] [] fungi +GNZINUYIHXYHSR-UHFFFAOYSA-N Nc1nc(COC(=O)c2ccccc2)cs1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YJSCWYCBSGFORG-UHFFFAOYSA-N N#Cc1cccc(C(=O)OCc2csc(N)n2)n1 chembl_34, spark 5.0 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +GNSIUUMVIQRUMU-UHFFFAOYSA-N Nc1nc(COC(=O)c2ccc(Cl)cc2)cs1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LUVVXCOGKMRBTQ-UHFFFAOYSA-N Nc1nc(COC(=O)c2ccc(Br)cc2)cs1 chembl_34, spark 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +FZIFDZYVDBBSTA-UHFFFAOYSA-N Nc1nc(COC(=O)c2ccccc2[N+](=O)[O-])cs1 chembl_34, spark 5.0 5.0 5.0 5.0 fungi +NTWZHQAXJSJOIB-UHFFFAOYSA-N OC(Cn1ccnc1)c1ccccc1 chembl_34 3.0 3.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NRDFBOYEUSTTCC-UHFFFAOYSA-N OC(Cn1ccnc1)c1ccc(F)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HMMMTSXSWRPUOJ-UHFFFAOYSA-N OC(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +IQZPYAAZCSKUKU-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccccc1)c1cccc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FQDXUJLXGMFAIY-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FTGIKYUPZVKOCF-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +TYAPUJZFHDUMPQ-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KEIOIBZYPXYCCS-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +NOFNBEJYVZIQOD-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccccc1)c1ccc(C(F)(F)F)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +RYYLZOUXUDQNJZ-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccccc1)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PAKOONUBMFWMHZ-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +LHNOSDQVFGLDJT-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YYTLCOYTKCREFZ-UHFFFAOYSA-N O=C(COc1ccccc1)OC(Cn1ccnc1)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VSLUPRFXPPLUOT-UHFFFAOYSA-N O=C(COc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +UAMLLUSTMNUUQK-UHFFFAOYSA-N CC(C)c1ccc(NC(=O)OC(Cn2ccnc2)c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OMXCIRVMHPGVCD-UHFFFAOYSA-N CC(C)c1ccc(NC(=O)OC(Cn2ccnc2)c2ccc(F)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JBMGTRUHKILUNG-UHFFFAOYSA-N CC(C)c1ccc(NC(=O)OC(Cn2ccnc2)c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JXJPHZOUDWRHCV-UHFFFAOYSA-N O=C(Nc1cc(Cl)nc(Cl)c1)OC(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CLKPHHICILOAMY-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 chembl_34 4.5 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WYVNJBVHZWJCAT-UHFFFAOYSA-N Clc1ccc(Cn2cnc3ccccc32)cc1Cl chembl_34 4.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MRRYXJGSMVFFHY-UHFFFAOYSA-N Cc1cc2ncn(Cc3ccc(Cl)cc3Cl)c2cc1C chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +PCJBTWVYIQBUCM-UHFFFAOYSA-N Cc1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AGMQHEBJQCVRFK-UHFFFAOYSA-N Cc1cc2ncn(Cc3ccc(Cl)cc3)c2cc1C chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BUBHAHFTHIRITO-GJULWVSJSA-N COC(=O)[C@@]1(Cc2c[nH]c3ccccc23)C[C@H]2COc3ccccc3[C@H]2N1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SJGYRYCYVMOBGX-ZNCVFPSASA-N COC(=O)[C@@]1(Cc2c[nH]c3ccccc23)C[C@H]2COc3ccc4ccccc4c3[C@H]2N1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZSDFNJAJCCTKOD-IZETZWORSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N1[C@@H]1c3ccccc3OC[C@@H]1C2 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KMIJKWSPAATDPU-CMQCACGMSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N1[C@@H]1c3ccccc3OC[C@@H]1C2 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MJSIVOPRPGLBEE-XIHNVYIWSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)cc3)N1[C@@H]1c3ccccc3OC[C@@H]1C2 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BMRIBRPTMNJQLD-ARYOIVPYSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N1[C@@H]1c3ccccc3OC[C@@H]1C2 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +COBDBIOWGLCXPR-CMQCACGMSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3cccc([N+](=O)[O-])c3)N1[C@@H]1c3ccccc3OC[C@@H]1C2 chembl_34 4.5 fungi +PYSSOVNJVXMUAR-GFYHTHHLSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N1[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1C2 chembl_34 4.5 [] [] ['Alkaloids'] fungi +GAUZRGGJRJAGBZ-QVSIAHSOSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N1[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1C2 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WUQREEMWBMTXIQ-UPKVVRCYSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)cc3)N1[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1C2 chembl_34 4.5 [] [] ['Alkaloids'] fungi +PBSGFAKVLRFTIH-QMLBIMGKSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N1[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1C2 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VRANKXYVGLCPID-QVSIAHSOSA-N COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3cccc([N+](=O)[O-])c3)N1[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1C2 chembl_34 4.0 fungi +QTLYNHBYTKOXTE-FNAMOMDESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ADCWQQXHMBREAA-ILZAXKKXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LIAXAGUFURBAMU-IUUXVQKXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CJVKKACYOQFJDK-BHRYUEOHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NZRHIMHJZOKNID-KWTYMCDJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2ccc(-n3ccnc3)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JFGSJWASENRIHB-UVAHYJFPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 gram-positive +GUKKVISTSFQMMA-MCNLOMMMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 gram-positive +VAQOHYYOJLVRPM-CWHAMXHJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PQHVAHJSXIVACI-JZCCPWCOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VDAUWAWICKAPAB-UGJJFVSQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AEZGYQJTAYFPHB-GULADKOSSA-N C=CCO[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OUBSYMXKYQNYEO-DPLKQASUSA-N C=CCO[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RRWMQKIMJSDHNL-WXQRBJKWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KZXBLMDEUYQGHR-MVPSKTOPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GHXPGOIRVYRALS-UVAHYJFPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCCCc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KDCNZOCBQOVOOA-MCNLOMMMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCCCc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2ccccc2Cl)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CQSHOKXDQCKZEO-HLYGVXCCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VFXKCDHSDHWYER-MXRYQNQUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KHNIXGAQJHIKFT-UUPOIBNVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MHRJQRJDMNUARL-MCVVACGQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RQEVTMXKXHEXOB-DZMBJIJSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC/C=C/c2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCc2c(C)cc(C)cc2C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XUHCGDPKJDTELV-LLJLCDOASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCCCc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YMVWQSKSOAXVCF-UBLJAPBQSA-N CCOC(=O)c1cn(CC)c2ccc(N3CCN(CCO[C@H]4[C@H](C)O[C@@H](O[C@H]5[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[C@H](N(C)C)[C@H]6O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]6OC(=O)O[C@]6(C)[C@@H](CC)OC(=O)[C@@H]5C)C[C@@]4(C)OC)CC3)cc2c1=O chembl_34 5.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SHKAMJKNKGNSDQ-BSBCKQCYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCN3CCN(c4ccc5c(c4)c(=O)c(C(=O)O)cn5CC)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SRYACYBBMYULQN-UDPXUVOZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HMUVKWBLGLCVHT-UDPXUVOZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FLJGXZYJYJMITF-IVEITYEHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +DQMHCUIIPVWQMP-PMZSBJBHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XSRTYONTNUYKSI-VFMKQLHRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCN3CCN(c4ccc5c(c4)c(=O)c(C(=O)O)cn5CC)CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FNACKZPNTKWLFA-BIPKWNHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SRRAUYBYYJGOLP-BIPKWNHZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RGNKSEYYGAOBHB-VXPOCZCJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PPXZGFMUWMONAW-KKPYASKHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +DDXDHTXOIHAGDC-YNIPMYGGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCC(=O)NCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JBSKPIISRFBOFD-YNIPMYGGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCC(=O)NCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +TVVPJMLAXKWPPZ-SHMXVZFXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCC(=O)NCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HRCHMPRQFDOTKE-SHMXVZFXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCC(=O)NCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YZFLROWPVKLGNJ-XWMBVDRFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCC(=O)NCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YASVBMLGCLCLEF-IVEITYEHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AMFYHRXZNJDRNI-VXPOCZCJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UDLAOMLFCVFNFN-UHFFFAOYSA-M CCCCCCCCCCC1(O)C=CC2=[N+](C)CCCN21.[I-] chembl_34 5.0 fungi +YFUIHIMJUKGLIK-UHFFFAOYSA-N Cc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2Cl)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MAFPEAYFSKAWTR-UHFFFAOYSA-N C=CC(=O)Nc1ccc(Cl)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RAWIORSHZVQATC-UHFFFAOYSA-N Cc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)c3ccccc3)ccc2Cl)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QHLZUVCWJOVESR-UHFFFAOYSA-N COc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2Cl)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LHUCERMGLMQMTD-UHFFFAOYSA-N C=CC(=O)Nc1ccc(Cl)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NPMJPMBCGOWCAJ-FYTYDNSOSA-N CC1=C[C@@H]2C[C@]3(C)OC(=O)[C@@](O)([C@H]3C)[C@]2(O)C1=O chembl_34 4.0 4.5 ['Illudalane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +KFOWEHKYNYSQCN-PEQOZMLISA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5Cc6ccccc6C5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OJKBURMBIQPUHZ-FOGUXNHCSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CC6CCCC6C5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IZGHVBRUVUNULK-PPVZHSMFSA-N COC[C@@H]1CCCN1CC(=O)Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OSOOYMRBHWEVRJ-YEDKVPEGSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CC[C@H](F)C5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OSOOYMRBHWEVRJ-DSSJOKRWSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CC[C@@H](F)C5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QPUVUBXMAZYMJX-QFBSOPCBSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCCC5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HLFSMUUOKPBTSM-ISIOAQNYSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34 8.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NKPNOFVHIRPZQX-NXHKEXIGSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCC5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +APYKLKLMTSYJAU-DQNUIZSNSA-N CN(C)CC(=O)Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 8.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AQDMITSAILYZFQ-QWIKYHFJSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CNC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YQJSMJWDEKGODG-NXHKEXIGSA-N CC(C)NCC(=O)Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DWPAUOICSDQZFM-NXHKEXIGSA-N COCCNCC(=O)Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 7.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JNEZYIDRRDSMLJ-DQNUIZSNSA-N CCNCC(=O)Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 7.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XQTUPAPNWVXDPD-DSSJOKRWSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CC[C@@H](O)C5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FYQMRZRXHKCOTG-VMTUJNLTSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CNc5cccnc5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 5.5 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JBIMAIHITZEIBU-LDKLTKMUSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CNCC(F)(F)F)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MWTCSBYVELPQLR-ISIOAQNYSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CN5CCOCC5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 5.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FQQHVMCQGLMSEK-YXZHNGSPSA-N CN(C)[C@@H]1CCN(CC(=O)Nc2cc(F)c3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1 chembl_34, spark 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YUMBZGJDAUJOHC-YWSXFQQKSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)CNc5ccccc5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AHTSMQPBSXMLPM-UHFFFAOYSA-N CC(=O)NCc1noc(-c2ccc(N3CCOCC3)cc2)n1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IZDHXPLCGFIMAB-UHFFFAOYSA-N CC(=O)NCc1noc(-c2ccc(N3CCOCC3)c(F)c2)n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +TWDCFOYKONXMNA-UHFFFAOYSA-N CC(=O)NCc1noc(-c2cc(F)c(N3CCOCC3)c(F)c2)n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UNCFNHIHDHOFGM-UHFFFAOYSA-N CC(=O)NCc1noc(-c2cc(F)c(N3CCOCC3)c(F)c2F)n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UDCZMSSRRYVCPF-UHFFFAOYSA-N CC(=O)NCc1noc(-c2c(F)c(F)c(N3CCOCC3)c(F)c2F)n1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +YCXFFDALKKTAPB-UHFFFAOYSA-N NC(=O)c1noc(-c2ccc(N3CCOCC3)cc2)n1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KEOVZXHJMXOTBV-UHFFFAOYSA-N NC(=O)c1noc(-c2ccc(N3CCOCC3)c(F)c2)n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GPCHRNONAWLNAZ-UHFFFAOYSA-N NC(=O)c1noc(-c2cc(F)c(N3CCOCC3)c(F)c2)n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WXKLNJFLXYEQKO-UHFFFAOYSA-N NC(=O)c1noc(-c2cc(F)c(N3CCOCC3)c(F)c2F)n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZKHIRMOMOSLZQF-UHFFFAOYSA-N NC(=O)c1noc(-c2c(F)c(F)c(N3CCOCC3)c(F)c2F)n1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +NWODGGULAVRGMY-ZATIJRFXSA-N CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)cc4N[C@H]3N2C(=O)[C@H]2CCCNN2C(=O)[C@@H](C)N(C)C(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QUIDVZCZDYUVMF-IVKKAPITSA-N COC1=CC2C(=O)N(C)[C@@H](C)C(=O)N3NCCC[C@@H]3C(=O)N3[C@@H](C[C@@]4(O)c5ccc(Cl)cc5N[C@@H]34)C(=O)N[C@H](C(C)C)C(=O)N3NCCC[C@@H]3C(=O)N2N=C1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VJXBCUWQWYQTGE-VRHPLMBDSA-N COC1C=NN2C(=O)[C@H]3CCCNN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H]3C[C@@]4(O)c5ccc(Cl)cc5N[C@H]4N3C(=O)[C@H]3CCCNN3C(=O)[C@H](C)N(C)C(=O)C2C1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KLOHDWPABZXLGI-YWUHCJSESA-M CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 5.5 6.0 gram-negative +ALLUGGDOETVHSP-UHFFFAOYSA-N N#Cc1cnc(C#N)c(Cl)n1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +OYHLHMJMFGUWEU-UHFFFAOYSA-N CNc1nc(C#N)cnc1C#N chembl_34 4.0 acid-fast +BRLSDZJSMRBVRB-UHFFFAOYSA-N CCNc1nc(C#N)cnc1C#N chembl_34 4.0 acid-fast +MBZUITZWXXDHAL-UHFFFAOYSA-N CCCNc1nc(C#N)cnc1C#N chembl_34 4.0 acid-fast +GPOWMUUIZCIMGE-UHFFFAOYSA-N CCCCNc1nc(C#N)cnc1C#N chembl_34 4.0 acid-fast +MLNWNYGSPNIHAP-UHFFFAOYSA-N CCCCCNc1nc(C#N)cnc1C#N chembl_34 4.0 acid-fast +JXBBOMDHWXMAHG-UHFFFAOYSA-N CCCCCCNc1nc(C#N)cnc1C#N chembl_34 4.0 acid-fast +GBMYMSHWVDNNCS-UHFFFAOYSA-N CCCCCCCNc1nc(C#N)cnc1C#N chembl_34 5.0 acid-fast +BRSVMMUKGMVYNR-UHFFFAOYSA-N CCCCCCCCNc1nc(C#N)cnc1C#N chembl_34 4.5 acid-fast +IYRKCSPOZHUPAQ-UHFFFAOYSA-N CCN(CC)c1nc(C#N)cnc1C#N chembl_34 4.0 acid-fast +AZYYZBBCJXSSOP-UHFFFAOYSA-N N#Cc1cnc(C#N)c(N2CCOCC2)n1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +LAICDHYIYJKRMS-XJYLHALESA-N CC(=N\NC(=O)COc1ccc2ccccc2c1)/C(=N\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FGFGTOPCLKXQDJ-XTXFLMMRSA-N CC(=N/NC(=O)COc1ccc(Cl)cc1Cl)/C(=N\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JCGNAXZOFHYKAT-QVJLQZFISA-N CC(=N/NC(=O)COc1ccc2ccccc2c1)/C(Cl)=N\Nc1ccc(Br)cc1 chembl_34 4.5 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZKFJDTORQLLPTK-JWLJPXRISA-N CC(=N/NC(=O)COc1ccc(Cl)cc1Cl)/C(Cl)=N\Nc1ccc(Br)cc1 chembl_34 4.5 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +XIKCRKLZDLFNDB-JWLJPXRISA-N CC(=N/NC(=O)COc1ccc(Cl)cc1Cl)/C(Cl)=N\Nc1ccc(Cl)cc1 chembl_34 4.5 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +JRPSTXAQZJUDGW-XTXFLMMRSA-N CC(=N/NC(=O)COc1ccc(Cl)cc1Cl)/C(=N\Nc1ccc(Br)cc1)Sc1ccccc1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZVPKMSUALSXBNN-GTWSWNCMSA-N O=C(COc1ccc2ccccc2c1)NN/C=C(\NNC(=O)COc1ccc2ccccc2c1)c1cc2ccccc2oc1=O chembl_34 4.5 4.0 4.5 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NJTFPVWIQXBRIH-UHFFFAOYSA-N O=C(COc1ccc2ccccc2c1)NNCC(=O)Nc1nccs1 chembl_34 4.5 4.0 4.5 [] [] ['Alkaloids'] fungi +HTKAOLZKLXUWET-QVJLQZFISA-N CC(=N/NC(=O)COc1ccc2ccccc2c1)/C(Cl)=N\Nc1ccc(Cl)cc1 chembl_34, spark 5.0 4.5 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +SGVSWAWMTBKEFN-XTXFLMMRSA-N CC(=N/NC(=O)COc1ccc(Cl)cc1Cl)/C(=N\Nc1ccc(Cl)cc1)Sc1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QMIRVKBYLFFULW-UHFFFAOYSA-N Cc1noc2c1N=C(c1ccccc1)CC(c1cc(Cc3ccc(O)c(C4CC(c5ccccc5)=Nc5c(C)noc5C4)c3)ccc1O)C2 chembl_34 1.0 1.0 1.0 [] [] ['Alkaloids'] fungi +UAOVPUYWONXOSZ-UHFFFAOYSA-N Cc1noc2c1N=C(c1ccc(Br)cc1)CC(c1cc(Cc3ccc(O)c(C4CC(c5ccc(Br)cc5)=Nc5c(C)noc5C4)c3)ccc1O)C2 chembl_34 2.0 2.0 1.5 [] [] ['Alkaloids'] gram-positive +FTODSNDNUAGOQP-UHFFFAOYSA-N Cc1noc2c1N=C(c1ccc([N+](=O)[O-])cc1)CC(c1cc(Cc3ccc(O)c(C4CC(c5ccc([N+](=O)[O-])cc5)=Nc5c(C)noc5C4)c3)ccc1O)C2 chembl_34 2.0 2.0 2.0 fungi +ZGYVTBFVINSJHT-UHFFFAOYSA-N Cc1noc2c1N=C(c1ccc(Cl)cc1)CC(c1cc(Cc3ccc(O)c(C4CC(c5ccc(Cl)cc5)=Nc5c(C)noc5C4)c3)ccc1O)C2 chembl_34 2.0 2.0 1.5 [] [] ['Alkaloids'] gram-positive +PNZYVWHJYWRQMS-UHFFFAOYSA-N COc1ccc(C2=Nc3c(C)noc3CC(c3cc(Cc4ccc(O)c(C5CC(c6ccc(OC)cc6)=Nc6c(C)noc6C5)c4)ccc3O)C2)cc1 chembl_34 1.5 1.0 1.0 [] [] ['Alkaloids'] gram-positive +WLHNDDZXORDGOG-UHFFFAOYSA-N Cc1ccc(C2=Nc3c(C)noc3CC(c3cc(Cc4ccc(O)c(C5CC(c6ccc(C)cc6)=Nc6c(C)noc6C5)c4)ccc3O)C2)cc1 chembl_34 1.0 1.0 1.0 [] [] ['Alkaloids'] fungi +AMYCQHUAESCLQV-UHFFFAOYSA-N Cc1noc2c1N=C(c1ccccc1O)CC(c1cc(Cc3ccc(O)c(C4CC(c5ccccc5O)=Nc5c(C)noc5C4)c3)ccc1O)C2 chembl_34 1.0 1.0 1.0 [] [] ['Alkaloids'] fungi +JYDHYPYGLJGSKG-UHFFFAOYSA-N Cc1noc2c1N=C(c1ccco1)CC(c1cc(Cc3ccc(O)c(C4CC(c5ccco5)=Nc5c(C)noc5C4)c3)ccc1O)C2 chembl_34 2.0 2.0 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AKRJSQOVCPDFRL-UHFFFAOYSA-N Cc1noc2c1N=C(c1cccs1)CC(c1cc(Cc3ccc(O)c(C4CC(c5cccs5)=Nc5c(C)noc5C4)c3)ccc1O)C2 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +VTAIANYLODSDDT-UHFFFAOYSA-N CCN1C(=O)C2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21 chembl_34 5.0 4.0 3.0 [] [] ['Polyketides'] gram-positive +UIVZJSXLYKLVIK-UHFFFAOYSA-N CN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)Nc1ccc(Br)cc12 chembl_34 4.0 4.0 3.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +TVOUGKVGDHACQN-UHFFFAOYSA-N Cc1ccc2c(c1)C1(C(=O)N2C)C2=C(CN1C)C(=O)c1ccccc1C2=O chembl_34 4.0 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +XNYBKQLDFJSITF-UHFFFAOYSA-N Cc1ccc2c(c1)C1(C(=O)N2)C2=C(CN1C)C(=O)c1ccccc1C2=O chembl_34 4.0 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +GGQUSGUQOYGNEW-UHFFFAOYSA-N CC(=O)N1C(=O)C2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21 chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +IBWUGLRRRIOIBF-UHFFFAOYSA-N CN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)Nc1ccccc12 chembl_34 4.0 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +LQFKECHGKWJDBZ-UHFFFAOYSA-N CN1C(=O)C2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21 chembl_34 4.0 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +RVRNIQORJVEBLE-UHFFFAOYSA-N CN1CC2=C(C(=O)c3ccccc3C2=O)C12C(=O)Nc1ccc(I)cc12 chembl_34 4.0 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +YOPYWAJTLHTTOZ-UHFFFAOYSA-N CCCCN1C(=O)C2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21 chembl_34 4.0 3.0 3.0 [] [] [] gram-positive +SIFFXORNRKDNAI-UHFFFAOYSA-N C#CCN1C(=O)C2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21 chembl_34 4.0 4.0 4.0 [] [] [] fungi +JLEJDFXIIFDRTD-UHFFFAOYSA-N CCCCCCN1C(=O)C2(C3=C(CN2C)C(=O)c2ccccc2C3=O)c2ccccc21 chembl_34 4.0 3.0 4.0 [] [] [] fungi +IDBIFFKSXLYUOT-UHFFFAOYSA-N Cn1cc(NC(=O)c2cc(NC(=O)CNC(=N)N)cn2C)cc1C(=O)NCCC(=N)N chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +BZMYFWODEQYLTK-UHFFFAOYSA-N COC(=O)Nc1coc(C(=O)Nc2coc(C(=O)NCCc3ccc(O)cc3)c2)c1 chembl_34 5.0 [] [] [] gram-positive +CGEGOONDJADCBC-RMKNXTFCSA-N CCOC(=O)c1sc2[nH]c(=O)n(C/C=C/c3ccc(O)cc3)c(=O)c2c1CCc1ccccc1 chembl_34, spark 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BGXKMMJXBFMQLU-RMKNXTFCSA-N CC(C)C1Cc2sc3[nH]c(=O)n(C/C=C/c4ccc(O)cc4)c(=O)c3c2C(Cc2ccccc2)C1 chembl_34, spark 5.0 4.0 [] [] [] gram-positive +SVGFHQCWNHMPIK-JXMROGBWSA-N CCOC(=O)c1sc2[nH]c(=O)n(C/C=C/c3ccc(OC)cc3)c(=O)c2c1CCc1ccccc1 chembl_34, spark 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LWWOSENCZYQNJO-JXMROGBWSA-N COc1ccc(/C=C/Cn2c(=O)[nH]c3sc4c(c3c2=O)C(Cc2ccccc2)CC(C(C)C)C4)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +DTWNUWRBEQRBBE-TWGQIWQCSA-N O=C1NC(=O)/C(=C/c2c(-c3ccccc3)nc3sc(C(F)(F)F)nn23)S1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BCYRZEDMPYGZTG-UITAMQMPSA-N O=C1NC(=O)/C(=C/c2c(-c3ccc(Cl)cc3)nc3sc(C(F)(F)F)nn23)S1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OKXGCRPBAGHJPD-UITAMQMPSA-N O=C1NC(=O)/C(=C/c2c(-c3ccc(Br)cc3)nc3sc(C(F)(F)F)nn23)S1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MAJHRZYNTOYIHC-UITAMQMPSA-N O=C1NC(=O)/C(=C/c2c(-c3ccc(F)cc3)nc3sc(C(F)(F)F)nn23)S1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MDWQWDQJCJFENJ-POHAHGRESA-N Cc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=O)NC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FXDZVPAMVHDDBC-POHAHGRESA-N COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=O)NC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UGVQJVDPMPHSSN-UITAMQMPSA-N O=C1NC(=O)/C(=C/c2c(-c3ccc([N+](=O)[O-])cc3)nc3sc(C(F)(F)F)nn23)S1 chembl_34 4.0 acid-fast +DSOFWWFBLBOWCI-TWGQIWQCSA-N O=C1NC(=S)S/C1=C\c1c(-c2ccccc2)nc2sc(C(F)(F)F)nn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ABNHZKPTXNNZRL-UITAMQMPSA-N O=C1NC(=S)S/C1=C\c1c(-c2ccc(Cl)cc2)nc2sc(C(F)(F)F)nn12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CYWMEZGCRXHQKJ-UITAMQMPSA-N O=C1NC(=S)S/C1=C\c1c(-c2ccc(Br)cc2)nc2sc(C(F)(F)F)nn12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZVEUNHZGOPHDLG-UITAMQMPSA-N O=C1NC(=S)S/C1=C\c1c(-c2ccc(F)cc2)nc2sc(C(F)(F)F)nn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SDNQHRMMZWPQMF-POHAHGRESA-N Cc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=S)NC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QNXUIVHJVVVUBZ-POHAHGRESA-N COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=S)NC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IWXGMFFYDSWMOD-UITAMQMPSA-N O=C1NC(=S)S/C1=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(C(F)(F)F)nn12 chembl_34 4.0 acid-fast +MLXGMOPYYXAEQU-POHAHGRESA-N O=C(O)CN1C(=O)/C(=C/c2c(-c3ccccc3)nc3sc(C(F)(F)F)nn23)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GJQIKHBLCRHMKB-YHYXMXQVSA-N O=C(O)CN1C(=O)/C(=C/c2c(-c3ccc(Cl)cc3)nc3sc(C(F)(F)F)nn23)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IIFPKZIEKLLOEF-YHYXMXQVSA-N O=C(O)CN1C(=O)/C(=C/c2c(-c3ccc(Br)cc3)nc3sc(C(F)(F)F)nn23)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PSPCBPUPXNVIJS-YHYXMXQVSA-N O=C(O)CN1C(=O)/C(=C/c2c(-c3ccc(F)cc3)nc3sc(C(F)(F)F)nn23)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YRLSAFQKZKLUFT-WDZFZDKYSA-N Cc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZBWBKCZLSWIQJA-WDZFZDKYSA-N COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XLOOJCZNBFOBRR-YHYXMXQVSA-N O=C(O)CN1C(=O)/C(=C/c2c(-c3ccc([N+](=O)[O-])cc3)nc3sc(C(F)(F)F)nn23)SC1=S chembl_34 5.0 acid-fast +IYNDLOXRXUOGIU-LQDWTQKMSA-M CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[K+] chembl_34 5.0 gram-positive +ZKSYUNLBFSOENV-UHFFFAOYSA-N O=C(NCCO)c1ccccc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +SVDKENTVUOEKSX-UHFFFAOYSA-N Cc1c2oc(=O)ccc2cc2c(O)c(C(C)(C)O)oc12 chembl_34 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WDXSHNYCSJAKJI-OAHLLOKOSA-N O=C1C[C@]2(C=Cc3c(c4ccccc4oc3=O)O2)CN1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LXKKGJCJRQEXHO-UHFFFAOYSA-N C#Cc1ccc(-c2c(C=O)c3ccccc3oc2=O)cc1 chembl_34 5.0 [] [] [] gram-positive +HLVGXGQCLASQJU-UHFFFAOYSA-N O=C(Nc1ccccc1)c1cc(O)c(O)c(O)c1 chembl_34 5.0 [] [] [] gram-positive +DXZRQRIIWCKTRR-LICLKQGHSA-N O=C(N/N=C/c1ccccc1)c1coc2ccccc12 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XALWYJDZRLTKQV-VXLYETTFSA-N COc1ccc(/C=N/NC(=O)c2coc3ccccc23)c(OC)c1 chembl_34 4.0 [] [] [] acid-fast +PDCKBQLMCLVYMC-RQZCQDPDSA-N O=C(N/N=C/c1ccc(O)cc1)c1coc2ccccc12 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +AWUWYKDAXPLHRI-RQZCQDPDSA-N O=C(N/N=C/c1ccccc1O)c1coc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +TZPACJQETHZBCA-GIJQJNRQSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1coc2ccccc12 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PTCHEKCFJWBHON-VCHYOVAHSA-N Cc1ccc(/C=N/NC(=O)c2coc3ccccc23)cc1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +AJOKPGVUQDGMQP-RQZCQDPDSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1coc2ccccc12 chembl_34 4.0 acid-fast +GUQZZXVFJLNSQI-FBCYGCLPSA-N O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1coc2ccccc12 chembl_34 5.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +XKANSZNFKQXBHN-CIAFOILYSA-N O=C(N/N=C/c1cccc2ccccc12)c1coc2ccccc12 chembl_34 4.0 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XRDFGSVUSUJIPJ-UFWORHAWSA-N O=C(N/N=C/c1c(Cl)cccc1Cl)c1coc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QYVIJMHYFHSQPI-UFWORHAWSA-N O=C(N/N=C/c1ccccc1)c1coc2c(Cl)cc(Cl)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FDMITIJGWRUZRR-ODCIPOBUSA-N COc1ccc(/C=N/NC(=O)c2coc3c(Cl)cc(Cl)cc23)c(OC)c1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +NHNRFHRYAGHZQN-FBCYGCLPSA-N O=C(N/N=C/c1ccc(O)cc1)c1coc2c(Cl)cc(Cl)cc12 chembl_34 4.0 [] [] [] acid-fast +JAVQLRYLUPKWHK-FBCYGCLPSA-N O=C(N/N=C/c1ccccc1O)c1coc2c(Cl)cc(Cl)cc12 chembl_34 4.0 [] [] [] acid-fast +QVQNIOZFTACIGJ-IFRROFPPSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1coc2c(Cl)cc(Cl)cc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XWWIFZYOPLSRQT-DNTJNYDQSA-N Cc1ccc(/C=N/NC(=O)c2coc3c(Cl)cc(Cl)cc23)cc1 chembl_34 4.0 [] [] [] acid-fast +HGFUMYBLSDBPJL-FBCYGCLPSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1coc2c(Cl)cc(Cl)cc12 chembl_34 4.0 4.0 fungi +OEBXOYJRRADPSX-IGCPIRJNSA-N O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1coc2c(Cl)cc(Cl)cc12 chembl_34 4.0 4.0 [] [] [] fungi +ODIRDZYMBLGCLQ-AUEPDCJTSA-N O=C(N/N=C/c1cccc2ccccc12)c1coc2c(Cl)cc(Cl)cc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DLHJQTHZDBBROT-AERZKKPOSA-N O=C(N/N=C/c1c(Cl)cccc1Cl)c1coc2c(Cl)cc(Cl)cc12 chembl_34 4.0 4.0 [] [] [] fungi +MCLLKFNUWFKZFX-UHFFFAOYSA-N CCCc1cc(Cl)c(O)c(-c2cc(CCC)cc(Cl)c2O)c1 chembl_34 5.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +YYROXGLCTWEHAG-UHFFFAOYSA-N CCCCc1cc(Cl)c(O)c(-c2cc(CCCC)cc(Cl)c2O)c1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +VNIUZICVAUHSBH-UHFFFAOYSA-N CCCc1ccc(O)c(-c2cc(CCC)cc(Br)c2O)c1 chembl_34 5.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +FTPPOJDLFFJYRB-UHFFFAOYSA-N CCCCc1ccc(O)c(-c2cc(CCCC)cc(Br)c2O)c1 chembl_34 6.0 [] [] ['Polyketides'] gram-positive +BVRXGXJYPHROHE-UHFFFAOYSA-N CCCc1cc(Br)c(O)c(-c2cc(CCC)cc(Br)c2O)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +REMXHQMORUFHNY-UHFFFAOYSA-N CCCCc1cc(Br)c(O)c(-c2cc(CCCC)cc(Br)c2O)c1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +NRFQDUTXRCIDDB-UHFFFAOYSA-N CCCc1cc(I)c(O)c(-c2cc(CCC)cc(I)c2O)c1 chembl_34 4.0 [] [] [] gram-positive +CJJVPYJMNASWCO-UHFFFAOYSA-N CCCCc1cc(I)c(O)c(-c2cc(CCCC)cc(I)c2O)c1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +ZABDORWWQVSSDH-UHFFFAOYSA-N C=CCc1cc(O)c(O)c(-c2cc(CC=C)cc(OC)c2O)c1 chembl_34 5.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +ZOHIBQDPTKRFSZ-UHFFFAOYSA-N C=CCc1cc(O)c(O)c(-c2cc(CC=C)cc(O)c2O)c1 chembl_34 5.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +KETPSFSOGFKJJY-UHFFFAOYSA-N C=CCc1cc(OC)c(O)c(-c2cc(CC=C)cc(OC)c2O)c1 chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +YDXMTRBRIVQRFA-UHFFFAOYSA-N CS(=O)(=O)C(CCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OOMYMJWEXAXADU-UHFFFAOYSA-N CC(CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(=O)(=O)c1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VVCPTCGTOYARNF-UHFFFAOYSA-N CC(CSc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DEZZMBQVHXCSOK-UHFFFAOYSA-N CC(CS(=O)(=O)c1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PBUOBWNMBHSRIY-UHFFFAOYSA-N CC(COc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CSZBEOMPZMRAKF-UHFFFAOYSA-N CC(CCc1ccc(OCc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +YUOMDPRXYQIDCI-UHFFFAOYSA-N COc1ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc1 chembl_34, spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +WGMNEOKBHBLTGZ-UHFFFAOYSA-N CC(CCc1ccc(OC2CCCC2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 5.0 [] [] [] gram-negative +BXPNUANXXWDSMJ-UHFFFAOYSA-N CC(CCc1ccc(OCc2ccncc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CWUXMNDZRICHTN-GOSISDBHSA-N C[C@@](CCc1ccc(Sc2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NCIVQRRRJWSESD-GFCCVEGCSA-N C[C@@](CCc1ccccc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] [] gram-negative +GDYIQUFNICPYHF-GOSISDBHSA-N C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YVCVSZRKJJPGKQ-GOSISDBHSA-N C[C@@](CCc1ccc(-c2ccccc2F)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 7.0 [] [] [] gram-negative +NSFOSRDALUVDLI-LJQANCHMSA-N COc1ccccc1-c1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1 chembl_34, spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +CSKIDMXWGMWUQK-HXUWFJFHSA-N CCc1ccccc1-c1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1 chembl_34, spark 4.0 5.0 [] [] [] gram-negative +DFONFIUQWKAIFV-GOSISDBHSA-N C[C@@](CCc1ccc(-c2cccc(Cl)c2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 6.0 [] [] [] gram-negative +BBIDYPTUWKBMPR-OAQYLSRUSA-N CC(C)c1cccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)c1 chembl_34, spark 4.0 5.0 [] [] ['Terpenoids'] gram-negative +WVHKLUISVAQKSG-OAQYLSRUSA-N C[C@@](CCc1ccc(-c2cccc(-n3cccn3)c2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FVMBPXQMBQAPPM-LJQANCHMSA-N C[C@@](CCc1ccc(-c2cccc(C(N)=O)c2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +HRELUEGGLLSMRX-GOSISDBHSA-N C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PRRMGIMLCMJACP-GOSISDBHSA-N C[C@@](CCc1ccc(-c2ccc(F)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] [] gram-negative +YWHOFPDGCOTMNB-LJQANCHMSA-N C[C@@](CCc1ccc(-c2ccc(C#N)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 gram-negative +PBKAAXIPVCKIEO-LJQANCHMSA-N C[C@@](CCc1ccc(-c2ccc(C(N)=O)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +QRJKJRHFZNJBHB-QGZVFWFLSA-N C[C@@](CCc1ccc(-c2cccnc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QDHNIKBABWMHQE-LJQANCHMSA-N C[C@@](CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DRJPDAAGHDKHPQ-JOCHJYFZSA-N C[C@@](CCc1ccc(-c2ccc(OCCCC(=O)O)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IKDDBPPQFCFGOD-LJQANCHMSA-N C[C@@](CCc1ccc(-c2ccc(CN)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +JEKODRORNCCGIZ-UHFFFAOYSA-N CC(CCc1ccc(-c2ccc(OCCCN)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +KDHDIZBNABJGNT-UHFFFAOYSA-N CC(CCc1ccc(-c2ccc(OCCCNC(=N)N)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GGIDQMXKOSYOHO-RUZDIDTESA-N C[C@@](CCc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] [] gram-negative +NUJZDOQEEVSPKK-LJQANCHMSA-N C[C@@](CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] [] gram-negative +LICRIQHQBZYTRN-GOSISDBHSA-N C[C@@](CCc1ccc(-c2ccc(O)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DBRUEVNKHQJZOQ-HXUWFJFHSA-N C[C@@](CCc1ccc(-c2ccc(C(=O)CO)cc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZKSCHTDHDUJBLH-UHFFFAOYSA-N O=C(NO)C1(CCc2ccc(-c3ccccc3)cc2)CCCS1(=O)=O chembl_34, spark 4.0 [] [] [] gram-positive +IORYKYZJWNIIGU-UHFFFAOYSA-N CC(Nc1ccccc1)(c1cccnc1)P(=O)(Oc1ccccc1)Oc1ccccc1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SZFOUKUNTHCRFH-UHFFFAOYSA-N CC(Nc1ccc(Cl)cc1)(c1cccnc1)P(=O)(Oc1ccccc1)Oc1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JXXTYWXELQBCNF-UHFFFAOYSA-N Cc1ccc(NC(C)(c2cccnc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 chembl_34 4.5 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HUKXAGQGHJAYNC-UHFFFAOYSA-N CC(Nc1ccc(O)cc1)(c1cccnc1)P(=O)(Oc1ccccc1)Oc1ccccc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UQTPOBCKULZTES-UHFFFAOYSA-N CC(NNc1ccccc1)(c1cccnc1)P(=O)(Oc1ccccc1)Oc1ccccc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HMWRDHJSNPHWRP-AKNMPYKOSA-N CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GMTRJULMBHFGMO-HWMWFSPRSA-N CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GARZEPZVYYSFEA-MJBXVCDLSA-N Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O chembl_34, spark 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +ZVKXIPSGDRSVSV-YHYXMXQVSA-N O=C(O)CCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S chembl_34, spark 4.0 4.0 [] [] [] gram-positive +UGEFQNHZZUPLRB-YFHOEESVSA-N COc1cccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1O chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WLOBMDQLCHTQOX-YHYXMXQVSA-N COc1cc(Br)cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1O chembl_34, spark 4.0 4.0 [] [] [] gram-positive +JFYNUGXLIIEGRK-POHAHGRESA-N O=C(O)CCN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S chembl_34, spark 4.0 4.0 [] [] [] gram-positive +MMOUXLMPQFMDRD-JOCHJYFZSA-N O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 chembl_34, spark 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BDISELOZERYPQP-PXAZEXFGSA-N CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1 chembl_34, spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +GRSBQGZWMXNGLS-UHFFFAOYSA-N CC(CO)(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +USVYJEVSFXUUGQ-UHFFFAOYSA-N CC(CO)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DCGLPMJLSOBEOM-UHFFFAOYSA-N CC(CO)(CCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HKHLJBBDUOPRQN-UGSOOPFHSA-N C[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-negative +HKHLJBBDUOPRQN-ACJLOTCBSA-N C[C@@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-negative +VKJROWRLVCWQPU-PKOBYXMFSA-N CC[C@H](O)[C@@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OEIHVBMZXNURRL-ICSRJNTNSA-N CC(C)[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +MRERSUCOPYRHOW-FPOVZHCZSA-N CC(C)C[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +WFVASGYQNPHMCF-GMAHTHKFSA-N C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccccc1 chembl_34, spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XDHPXTDIDHKVFF-UNMCSNQZSA-N C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1cccnc1 chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JGQMWGGZNFCDEO-RBBKRZOGSA-N C[C@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccccn1 chembl_34, spark 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PBLFEPDGYZAWOZ-ICSRJNTNSA-N Cn1nncc1[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +CGDHSQDXGINIIK-RXVVDRJESA-N Cn1ccnc1[C@H](O)[C@](C)(OCc1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34, spark 5.5 [] [] ['Alkaloids'] gram-negative +IYOHQOLEWXCJEG-ICSRJNTNSA-N C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1c[nH]cn1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +HVRLDARRNDRSNS-ICSRJNTNSA-N C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccn[nH]1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +VSXVINHDDZVCDN-PXNSSMCTSA-N C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ncco1 chembl_34, spark 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +SIXFEBVKDCSUST-ICSRJNTNSA-N C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccno1 chembl_34, spark 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +CMPZHCOSUPGFSZ-ICSRJNTNSA-N C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1ccon1 chembl_34, spark 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +GFLUBJYGGPWVEV-FPOVZHCZSA-N Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)NO)no1 chembl_34, spark 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +YGXYUZQIGNWLTH-FPOVZHCZSA-N C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)NO)[C@@H](O)c1cc(CO)on1 chembl_34, spark 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +IPYREURXZSRGHO-UHFFFAOYSA-N CCC(=O)c1c(Nc2cc(Cl)ccc2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O chembl_34 7.0 gram-negative +NEYGECDOQIWEFA-UHFFFAOYSA-N CCC(=O)c1c(Nc2cccc(Cl)c2Cl)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O chembl_34 7.0 gram-negative +MERJYIQNYJNUMR-UHFFFAOYSA-N O=C(c1c(Nc2cc(F)cc(F)c2)[nH]c2c(Cl)ccc([N+](=O)[O-])c2c1=O)C1CC1 chembl_34 8.0 gram-negative +VJXHTAZAWHMKML-DVKDBIPTSA-N Cc1c(O)c(O)c(O)c2c1CO[C@H]2[C@H]1OC(O)c2c(C)c(O)c(O)c(O)c21 chembl_34 4.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +SGZUTXVFZCXYOZ-YTYFACEESA-N COCc1c(O)c(O)c(O)c2c1CO[C@H]2[C@H]1OC(O)c2c(C)c(O)c(O)c(O)c21 chembl_34 4.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +UAKZPRPYSVJECE-UHFFFAOYSA-N CN(O)C(=O)CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C chembl_34 4.0 [] [] [] acid-fast +YQMLVNGHMBNRHP-UHFFFAOYSA-N CN(O)C(=O)CCCP(=O)(OCOC(=O)c1ccccc1)OCOC(=O)c1ccccc1 chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +ZIHDURDKUXKORD-UHFFFAOYSA-N Nc1ncc(Cn2cc(CN3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c(N)n1 chembl_34, spark 4.5 4.75 [] [] ['Alkaloids'] gram-negative +FHUXSSIKFSRGNS-UHFFFAOYSA-N C#CCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 6.5 6.0 [] [] [] gram-positive +ZCQZAIBYALCJFP-UHFFFAOYSA-N Nc1ncc(COCc2cn(-c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)nn2)c(N)n1 chembl_34, spark 5.0 5.75 [] [] ['Alkaloids'] gram-negative +QCFMIAFPKAFKQW-UHFFFAOYSA-N [N-]=[N+]=Nc1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 5.0 5.5 gram-negative +HSGKUNZUZWHUDH-UHFFFAOYSA-N C#CCNc1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34, spark 4.5 5.0 [] [] [] gram-negative +ODLQGBACOBPHDE-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc2c1OCCN2 chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +HBGYEPXELMLLBL-PDGPNTQRSA-N C[C@]12C(=O)O[C@@H]3C=C4COC(=O)C=C4[C@@](C)(C=C[C@@H]1O)[C@@H]32 chembl_34 5.0 ['Nagilactone diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZSHZQCWUSDSOFB-UHFFFAOYSA-N COc1cc(O)c2c(=O)oc3cc(O)c(O)c(-c4c(O)c(O)cc5oc(=O)c6c(O)cc(OC)cc6c45)c3c2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KILSNFDREQHTBU-UHFFFAOYSA-N COc1cc(O)c2c(=O)oc3c(-c4c(O)c(O)cc5oc(=O)c6c(O)cc(OC)cc6c45)c(O)c(O)cc3c2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JIXWHKWYGJHVSX-WWPIYYJJSA-L Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O.[Na+].[Na+] chembl_34 6.0 gram-negative +OJSLHFPFAKLVCW-WWPIYYJJSA-L CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CC(F)(F)F)c2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] chembl_34 7.0 gram-negative +AJNJMIMZFCQVNY-GXKRWWSZSA-L CC(C)(C)CCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O.[Na+].[Na+] chembl_34 6.0 gram-negative +NGISVRCVDLAQOL-UTLKBRERSA-L CCN(CC)CCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O.[Na+].[Na+] chembl_34 6.0 gram-negative +CCJRSBBYDQSWSC-IDMXKUIJSA-L CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CCCO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] chembl_34 7.0 gram-negative +KVCWYEQDBONSGR-IDMXKUIJSA-L CC(C)(O)Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O.[Na+].[Na+] chembl_34 7.0 gram-negative +YAYGFNWNWQDOHZ-GXKRWWSZSA-L Cc1cc(Cn2c(-c3cc(=O)c(O)c[nH]3)nn(S(=O)(=O)[N-]C(=O)N3C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)C3=O)c2=O)no1.[Na+].[Na+] chembl_34 6.0 gram-negative +RFRWVXRJGVGXDR-UTLKBRERSA-L Cc1cc(Cn2c(-c3cc(=O)c(O)c[nH]3)nn(S(=O)(=O)[N-]C(=O)N3C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4csc(N)n4)C3=O)c2=O)nn1C.[Na+].[Na+] chembl_34 5.0 gram-negative +MZWKLOITWYCOHE-SFGLUTOSSA-L CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] chembl_34 7.0 gram-negative +QOORYCKHLRROCS-NZHTYBOASA-L C[C@H](O)Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O.[Na+].[Na+] chembl_34 7.0 gram-negative +MZWKLOITWYCOHE-NZHTYBOASA-L CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] chembl_34 6.0 gram-negative +QOORYCKHLRROCS-SFGLUTOSSA-L C[C@@H](O)Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O.[Na+].[Na+] chembl_34 6.0 gram-negative +XMDSFUZJBUPTPA-WWPIYYJJSA-L CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CC(N)=O)c2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] chembl_34 6.0 gram-negative +YTDCTEDAZNTEEG-IDMXKUIJSA-L COCCn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O.[Na+].[Na+] chembl_34 6.0 gram-negative +MQFYYMBFNLBANU-JBUFHSOLSA-L CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)[N-]S(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@@H]3CCCO3)c2=O)C1=O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] chembl_34 6.0 gram-negative +LEWINNNRZASRFN-PDAJQNFZSA-L C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c2csc(N)n2)C(=O)N1C(=O)[N-]S(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(C[C@@H](O)CO)c1=O.[Na+].[Na+] chembl_34 6.0 gram-negative +MMZDPINKBFCBQT-COBUPGCBSA-L C[C@H](O)Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2C)c1=O.[Na+].[Na+] chembl_34 6.0 gram-negative +YKWKNHNJGPQIKD-UHFFFAOYSA-N Cl.O=c1cc(NCCCNCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NGWHDQFKNNKSOX-UHFFFAOYSA-N Clc1ccc(CNCCNc2nc3ccccc3o2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +IWQMBKBUSDLKTN-UHFFFAOYSA-N Clc1ccc(CNCCCNc2nc3ccccc3o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JOYWEFSQFFGKHS-UHFFFAOYSA-N Brc1cccc(CNCCNc2nc3ccccc3o2)c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +DIVIBLMIBAMPAV-UHFFFAOYSA-N Brc1cccc(CNCCCNc2nc3ccccc3o2)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WCONDAONWPLBHF-UHFFFAOYSA-N Oc1ccc(CNCCNc2nc3ccccc3o2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FNGNPAFUHBVHKL-UHFFFAOYSA-N Oc1ccc(CNCCCNc2nc3ccccc3o2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DKTMEBOCGQAOQM-UHFFFAOYSA-N COc1ccc(CNCCNc2nc3ccccc3o2)cc1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +WZAAYVLLFQJIKF-UHFFFAOYSA-N COc1ccc(CNCCCNc2nc3ccccc3o2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KNGCCPCMFKHNEA-UHFFFAOYSA-N Clc1ccc(CNCCNc2nc3ccccc3o2)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HUNAFVOHQZXCIW-UHFFFAOYSA-N Clc1ccc(CNCCCNc2nc3ccccc3o2)cc1Cl chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +UPHZMEFABHPQLS-UHFFFAOYSA-N Clc1ccc(CNCCNc2nc3ccccc3o2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PLEBZGXKFNGAFZ-UHFFFAOYSA-N Clc1ccc(CNCCCNc2nc3ccccc3o2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YWLUMBZFAISSSJ-UHFFFAOYSA-N COc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)oc2c1 chembl_34 5.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +QWSNWVSQSVEKCK-UHFFFAOYSA-N Clc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)oc2c1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +LWTILSWGKGZKMC-UHFFFAOYSA-N Clc1ccc2oc(NCCCNCc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +XLRHEUANIPCDDX-UHFFFAOYSA-N Fc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)oc2c1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +ZFPOPNVOTIUVOW-UHFFFAOYSA-N Fc1ccc2oc(NCCCNCc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +VTHUPUHIPCFUDE-UHFFFAOYSA-N Fc1cc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)oc2cc1F chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +MLXLQVHCGHMGHZ-UHFFFAOYSA-N Clc1ccc(CNCCNc2nc3ccccc3s2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +BHYIFUZICOEUFE-UHFFFAOYSA-N Clc1ccc(CNCCCNc2nc3ccccc3s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XENWFVQTGOLAEV-UHFFFAOYSA-N Brc1cccc(CNCCNc2nc3ccccc3s2)c1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +GRIQZISSJACYOF-UHFFFAOYSA-N Brc1cccc(CNCCCNc2nc3ccccc3s2)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QYBCDTPGPUEAQV-UHFFFAOYSA-N Oc1ccc(CNCCNc2nc3ccccc3s2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +XNVFBSDQDVZLKY-UHFFFAOYSA-N Oc1ccc(CNCCCNc2nc3ccccc3s2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +GTNCIEWGVXHVDX-UHFFFAOYSA-N COc1ccc(CNCCNc2nc3ccccc3s2)cc1 chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SORZVMQTJUZPFU-UHFFFAOYSA-N COc1ccc(CNCCCNc2nc3ccccc3s2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BULJUISFQKXXQK-UHFFFAOYSA-N Clc1ccc(CNCCNc2nc3ccccc3s2)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CASYQUDBSHTZAF-UHFFFAOYSA-N Clc1ccc(CNCCCNc2nc3ccccc3s2)cc1Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PHJNRRONTFAUHH-UHFFFAOYSA-N Clc1ccc(CNCCNc2nc3ccccc3s2)c(Cl)c1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +RPPIHZBCNWZNID-UHFFFAOYSA-N Clc1ccc(CNCCCNc2nc3ccccc3s2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DPMFBFHUGLUSEX-UHFFFAOYSA-N COc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)sc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SZMJFNRAXWMVGJ-UHFFFAOYSA-N Clc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)sc2c1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +HGCOMCLMXWGJEH-UHFFFAOYSA-N Clc1ccc2sc(NCCCNCc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PUCSCVJVHDGBAJ-UHFFFAOYSA-N Fc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)sc2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +BHOCWPJXUWFLID-UHFFFAOYSA-N Fc1ccc2sc(NCCCNCc3ccc(Cl)c(Cl)c3)nc2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +RKLGGTTUWWNMSB-UHFFFAOYSA-N Fc1cc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)sc2cc1F chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +YEGXGQSCEIRUAR-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ILTRTMJZTCJZLY-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PKTCUUKYFGZSID-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JPQPONNCYRZTAV-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +AIQAWOSHUZNRAV-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NBIYMLOOURBKHL-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SYWSKDZJCKTCPL-UHFFFAOYSA-N COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PSETXHGROQWVRD-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PTWRTQRRHUBKOI-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccc2Cl)C(c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CIPLAMQJJNMMKW-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccc2Cl)C(c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DZEVSOYTNRNDKJ-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N1 chembl_34 5.0 acid-fast +GMOIPGLLWLNERS-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=S)N1 chembl_34 4.0 acid-fast +RSCJZQSUGBIMQY-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MYKXVWQBRKFARL-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WDKVEXNJIKUBIU-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=O)N1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KUIFXGSOYBPFBY-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XBRPOHQJDKCOJN-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=O)N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XLIKRYWSHQCOKM-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SOEYYNJJQLCLHU-UHFFFAOYSA-N COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DWNOBNONQYHZNN-UHFFFAOYSA-N COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OZCRNOKFIDYXOV-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=O)N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KJDYLMKAHXVKSK-SYERDGIWSA-N CCCc1ccccc1OC[C@H](O)COc1ccc(/C=C2\SC(=S)NC2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YKCAIXUKUUOOSX-FLVGQNKLSA-N CCCc1ccccc1NC(=O)[C@H](COC(C)(C)C)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ISSUVJNRFWFRIV-XQRVVYSFSA-N O=C1NC(=S)S/C1=C\c1ccco1 chembl_34 5.0 [] [] [] gram-positive +ATGWUPYXIYFRKP-WQLSENKSSA-N O=C1NC(=S)S/C1=C\c1ccc2ccccc2c1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZGOJHWUAKDNQSW-SYERDGIWSA-N CCCc1ccccc1OC[C@H](O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FUFBYVPUMKJSBV-FDJRJZQMSA-N CCCc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +VVKWVCIBDAHAII-BPTDDQHESA-N CCCc1ccccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +JZTQQHWVMVBCIQ-QIQQCEGHSA-N CCCc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +VSPNCNAIPOJYSW-FLVGQNKLSA-N CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +QRRXIVHOWIVTQD-FLVGQNKLSA-N CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +DYMIBJQHUZZTNM-BUFPPZMGSA-N CCCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WCMBSDRTRVIVGG-DAXSKMNVSA-N O=C1NC(=S)S/C1=C\c1cccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +USKKTSTUBVKGIU-UHFFFAOYSA-N O=c1c2c(O)cccc2oc2cc(O)cc(O)c12 chembl_34, spark 4.5 4.5 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +TVQVSLHCXYDJAJ-UHFFFAOYSA-N O=c1c2ccccc2sc2cc(O)cc(O)c12 chembl_34, spark 5.0 4.5 [] [] [] gram-positive +IUSXGFFUHTXSRD-UHFFFAOYSA-N O=c1c2ccc(O)cc2oc2cccc(O)c12 chembl_34, spark 4.0 4.5 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +GTHOERCJZSJGHB-UHFFFAOYSA-N O=c1c2ccccc2oc2cc(O)cc(O)c12 chembl_34, spark 4.0 4.25 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +HXYNFNKJPGLJSC-UHFFFAOYSA-N CC(=O)Oc1ccc2c(=O)c3c(OC(C)=O)cccc3oc2c1 chembl_34, spark 4.0 4.25 [] ['Chromanes', 'Xanthones'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +WRIILVBYWBDSMT-UHFFFAOYSA-N O=c1c2ccc(O)cc2oc2cc(O)cc(O)c12 chembl_34, spark 4.0 4.5 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +ADQSTMGPNSJMME-UHFFFAOYSA-N CC(=O)Oc1ccc2c(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3oc2c1 chembl_34, spark 4.0 4.25 [] ['Xanthones'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +NHFXKFAWXLGQPE-UHFFFAOYSA-N CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3ccccc3oc2c1 chembl_34, spark 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +JJUNZBRHHGLJQW-UHFFFAOYSA-N O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12 chembl_34, spark 4.0 4.0 ['Methyl xanthones', 'Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +RUHHEUCZVGOZJX-UHFFFAOYSA-N CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3c(OC(C)=O)cccc3oc2c1 chembl_34, spark 4.0 4.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +XESIWQIMUSNPRO-UHFFFAOYSA-N O=c1c2cccc(O)c2oc2cc(O)cc(O)c12 chembl_34, spark 4.5 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +MBMJYFBLABLAHF-UHFFFAOYSA-N CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3ccccc3sc2c1 chembl_34, spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BNLRKUSVMCIOGU-UHFFFAOYSA-N O=c1c2ccccc2oc2cccc(O)c12 chembl_34, spark 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +SYBXJSWOUQBSHT-UHFFFAOYSA-N CC(=O)Oc1cccc2oc3ccccc3c(=O)c12 chembl_34, spark 4.0 ['Chromones'] ['Chromanes'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +DQIJJKSVYLLDQW-NSOVKSMOSA-N COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)[C@H](C2)N(C)CC3 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +DOUULZLWVARYRD-SVBPBHIXSA-N COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1NCCc3cc4c(cc31)Oc1c(c(OC)cc3c1[C@H](C2)N(C)CC3)O4 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +DQIJJKSVYLLDQW-WUFINQPMSA-N COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)[C@@H](C2)N(C)CC3 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +FWGCIVBZBPEQOD-NSOVKSMOSA-N COc1ccc2cc1-c1cc(cc(Br)c1O)C[C@H]1c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)[C@H](C2)N(C)CC3 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +HOKIDJSKDBPKTQ-GLXFQSAKSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SYLKGLMBLAAGSC-QLVMHMETSA-N NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)[C@H]3SC2)cc1 chembl_34, spark 5.0 gram-negative +MIFYHUACUWQUKT-GPUHXXMPSA-N CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O chembl_34 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GRIXGZQULWMCLU-HUTAOCTPSA-L CO[C@@]1(NC(=O)C(C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+] chembl_34 5.0 7.0 gram-negative +FBOZXECLQNJBKD-ZDUSSCGKSA-N CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 chembl_34, spark 5.0 3.75 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +DKEXODXBEUAVAC-UHFFFAOYSA-N CCCCCCCCCCCCn1cc(Cc2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RKETUZUPACIXAU-UHFFFAOYSA-N CCCCCCCCCn1cc(Cc2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WKOUTPHBOFXPKJ-UHFFFAOYSA-N CCCCCCCCn1cc(Cc2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KYFTYSFDVCPTIR-UHFFFAOYSA-N CCCCCCCCCCc1cn(CCc2ccccc2C)nn1 chembl_34 6.0 [] [] [] acid-fast +JYXPTRULRPPCCU-UHFFFAOYSA-N CCCCCCCCc1cn(CCc2ccccc2C)nn1 chembl_34 6.0 [] [] [] acid-fast +LZMQBDGIUNIFHO-UHFFFAOYSA-N CCCCCCCCCCCCc1cn(CCc2ccccc2OC)nn1 chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +GMDCPKDJVPDDRL-UHFFFAOYSA-N CCCCCCCCCCc1cn(CCc2ccccc2OC)nn1 chembl_34 6.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +ZELBWRSPIIOGKV-UHFFFAOYSA-N CCCCCCCCCCCCc1cn(CCc2ccc(OC)c(OC)c2)nn1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +KTDQYMDJNNREHX-UHFFFAOYSA-N CCCCCCCCCCc1cn(CCc2ccc(OC)c(OC)c2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AUBSYTJDLGVLTP-UHFFFAOYSA-N CCCCCCCCCCCCc1cn(CCc2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FXWWDCHXZCLXLN-UHFFFAOYSA-N CCCCCCCCCCc1cn(CCc2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VABKKSKNMCMUIT-UHFFFAOYSA-N CCCCCCc1cn(CCc2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HCAFSOYZRVSHKC-UHFFFAOYSA-N CCCCCCCCCCCCn1cc(COc2ccc(Cl)cc2Cl)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HOXSQYXILBHJOS-UHFFFAOYSA-N CCCCCCCCCCCCn1cc(COc2ccccc2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FXKPYNYHIYSBFS-UHFFFAOYSA-N CCCCCCc1cn(Cc2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OGUGJAZDCZHNHC-UHFFFAOYSA-N CCCCCCCCCCCCc1cn(Cc2cccc(OC)c2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WURUTMOQMGHXHG-UHFFFAOYSA-N CCCCCCc1cn(Cc2cccc(Cl)c2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YAUKBPQPELKJEH-UHFFFAOYSA-N CCCCCCCCCCc1cn(Cc2cccc(Cl)c2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VVAFBIUUEHSONG-UHFFFAOYSA-N CCCCCCCCCCCCn1cc(CCc2ccccc2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SVQDVZOEBUROOO-BUQVANKGSA-N COc1cc(NC(C)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +JOYOSNOIBGLHEY-QENMJEOYSA-N COc1cc(NC(C)CCCNC(=O)[C@@H](CCCN)NC(=O)[C@H](N)CCCN)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +SEBBPFGTIFLIEZ-QENMJEOYSA-N COc1cc(NC(C)CCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +SEBBPFGTIFLIEZ-MXQSGTKOSA-N COc1cc(NC(C)CCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +NOYBJWXGAYWITN-ABNNWSSOSA-N CC(O)C1C(O)=C(C(=O)[C@H]2[C@@H]3CCCC[C@H]3C=C[C@H]2C)C(=O)N1C chembl_34 4.0 4.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RCODXLGTKJXDNC-UORGKRBOSA-N O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)C=C[C@H](O)[C@H]5N4C1=O)C(=O)N23 chembl_34 4.0 6.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +PKYNIRJUEMAFDL-MXQSGTKOSA-N COc1cc(NC(C)CCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)c2ncccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +YYTJDRZHSJNSCS-FUKGKQRISA-N COc1cc(NC(C)CCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)c2ncccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +NLMURFAGFVSNCM-FUKGKQRISA-N COc1cc(NC(C)CCCNC(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCCN)c2ncccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +PKYNIRJUEMAFDL-QENMJEOYSA-N COc1cc(NC(C)CCCNC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)c2ncccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +YYTJDRZHSJNSCS-LTGQRPFBSA-N COc1cc(NC(C)CCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)c2ncccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +NLMURFAGFVSNCM-LTGQRPFBSA-N COc1cc(NC(C)CCCNC(=O)[C@@H](CCCN)NC(=O)[C@H](N)CCCN)c2ncccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FRMKVVVCMRCVKG-MHKYCTGGSA-N COc1cc(NC(C)CCCNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +JOYOSNOIBGLHEY-MXQSGTKOSA-N COc1cc(NC(C)CCCNC(=O)[C@H](CCCN)NC(=O)[C@@H](N)CCCN)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FRMKVVVCMRCVKG-LYWQJQBASA-N COc1cc(NC(C)CCCNC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +XCHGPMIGWLAVKJ-MUVQZQTDSA-N COc1cc(NC(C)CCCNC(=O)C[C@@H](NC(=O)[C@H](N)CCCCN)C(=O)O)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NIJBRBBXFQJTRG-RMNMTYGKSA-N COc1cc(NC(C)CCCNC(=O)C[C@@H](NC(=O)[C@H](N)CCCN)C(=O)O)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FBDRBVAQBHFFOT-FYQYPFLCSA-N COc1cc(NC(C)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NKTNKSWEOYRPSZ-FYQYPFLCSA-N COc1cc(NC(C)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)CCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OCAKJVPCNOCQSM-MXQSGTKOSA-N COc1cc(NC(C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BDVKFAZNLOFFRM-VRJTXETASA-N COc1cc(NC(C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AWHVHBMXAWYHIW-VRJTXETASA-N COc1cc(NC(C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NKTNKSWEOYRPSZ-SXHSKPAUSA-N COc1cc(NC(C)CCCNC(=O)C[C@@H](NC(=O)[C@H](N)CCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OCAKJVPCNOCQSM-QENMJEOYSA-N COc1cc(NC(C)CCCNC(=O)CC[C@@H](NC(=O)[C@H](N)CCCCN)C(=O)O)c2nc(C(C)(C)C)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SHUZMTMATJDFEI-PLNGDYQASA-N COc1ccc(/C=C\c2cc(I)c(OC)c(OC)c2)cc1O chembl_34 6.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LDMKJXAAAZJBOK-ARJAWSKDSA-N COc1ccc(/C=C\c2cc(I)c(OC)c(I)c2)cc1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZIJIJBVHQSDAMU-WNCVTPEDSA-N C1COCCN1.C1COCCN1.COc1ccc(/C=C\c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(O)O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ITBLKRHEXSVXQU-CWYYKOJASA-N COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COc1ccc(/C=C\c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +RFOOBJYJYHJULQ-WNCVTPEDSA-N COc1ccc(/C=C\c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(O)O.OCN(CO)CO.OCN(CO)CO chembl_34 4.0 [] [] [] gram-negative +CIAYTJQRWYDRSW-GSBNXNDCSA-L COc1ccc(/C=C\c2cc(I)c(OC)c(I)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+] chembl_34 4.0 gram-negative +WKRNZICCAQRRLP-VOTSOKGWSA-N COC(=O)/C=C/C(=O)c1ccc(Cl)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VQVQEUFKSRHRCT-AATRIKPKSA-N O=C(O)/C=C/C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UNZOCCGHFVLZOO-VOTSOKGWSA-N COC(=O)/C=C/C(=O)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LLIYADKMWJCWPF-KNVGNIICSA-N COc1ccccc1C(=O)CC(N[C@@H](C)c1ccccc1)C(=O)O chembl_34 5.0 [] [] [] acid-fast +WUDYUQXXUZPWMX-HKALDPMFSA-N C[C@H](NC(CC(=O)c1ccccc1C(F)(F)F)C(=O)O)c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +SPELZRHAASKTIW-HKALDPMFSA-N C[C@H](NC(CC(=O)c1ccccc1Cl)C(=O)O)c1ccccc1 chembl_34 4.0 [] [] [] acid-fast +RLEWBMDMJWBHPK-HKALDPMFSA-N C[C@H](NC(CC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1 chembl_34 4.0 [] [] [] acid-fast +KSHWGVIVSLPHCE-HKALDPMFSA-N C[C@H](NC(CC(=O)c1ccc(F)cc1)C(=O)O)c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +UYSCCJDWKFPZAD-KNVGNIICSA-N C[C@H](NC(CC(=O)c1ccccc1)C(=O)O)c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +VSPFFWVFHRVMTH-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 acid-fast +HXQSFRQHJXLHPV-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(O)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 acid-fast +JHMGGSZHNHUKIT-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OCC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 acid-fast +GULHTIYQFOAWMA-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OCCC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 6.0 acid-fast +ZPZDETXBBJVYHQ-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OCCCC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 acid-fast +OEIPVMHZXQGASG-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OCc4ccccc4)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 acid-fast +DQKBCZTTYZAWPE-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OC(=O)c4ccc(C)cc4)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 acid-fast +SNQIZFXMURGDFM-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OC(=O)c4ccc(OC)cc4)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 acid-fast +YOZJGXWSHKGZKN-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OS(=O)(=O)c4ccc(C(F)(F)F)cc4)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 acid-fast +QRNBIRYTOZCHEO-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OS(=O)(=O)c4ccc(C#N)cc4)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.[Cl-] chembl_34 5.0 acid-fast +XUTJBWITPSBWIH-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(O)c(O)cc1-2.[Cl-] chembl_34 5.0 acid-fast +WTUITIIHXJCJAL-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(O)cc1-2.[Cl-] chembl_34 6.0 acid-fast +ZKERARPMXAWNHI-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCC)c(O)cc1-2.[Cl-] chembl_34 6.0 acid-fast +FCDDSYJQWFGCPI-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCCC)c(O)cc1-2.[Cl-] chembl_34 5.0 acid-fast +RMDVXOYMEXQUHJ-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCCCC)c(O)cc1-2.[Cl-] chembl_34 5.0 acid-fast +SEJZYBINDHYLOE-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCc3ccccc3)c(O)cc1-2.[Cl-] chembl_34 6.0 acid-fast +BPYINUVOEHBFQX-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 6.0 acid-fast +QWYNPBYIZPRUOJ-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCC)c(OCC)cc1-2.[Cl-] chembl_34 5.0 acid-fast +WKIURBQSIUMQPO-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCCC)c(OCCC)cc1-2.[Cl-] chembl_34 6.0 acid-fast +HEYHEDSAPQTTTJ-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCCCC)c(OCCCC)cc1-2.[Cl-] chembl_34 6.0 acid-fast +QMUQWFWCLMGRKP-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OCc3ccccc3)c(OCc3ccccc3)cc1-2.[Cl-] chembl_34 5.0 acid-fast +AVPMNGRECNKVLX-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCCO3.[Cl-] chembl_34 6.0 acid-fast +KFPDOLSMCYNEMI-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(O)c(OC)ccc13)CCc1cc(O)c(O)cc1-2.[Cl-] chembl_34 4.0 acid-fast +QPPAWBGVSLDAHZ-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OCC)c(OC)ccc13)CCc1cc(OCC)c(O)cc1-2.[Cl-] chembl_34 5.0 acid-fast +XDPNWNHYWISILQ-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OCCC)c(OC)ccc13)CCc1cc(OCCC)c(O)cc1-2.[Cl-] chembl_34 5.0 acid-fast +CNPAXYSXTRCFGN-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OCCCC)c(OC)ccc13)CCc1cc(OCCCC)c(O)cc1-2.[Cl-] chembl_34 5.0 acid-fast +LZKQTXYPLYSFGW-UHFFFAOYSA-N CCCCCCCCc1c2[n+](cc3c(OCc4ccccc4)c(OC)ccc13)CCc1cc(OCc3ccccc3)c(O)cc1-2.[Cl-] chembl_34 6.0 acid-fast +ZIHRSIVGXOIPAE-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OCC)c(OC)ccc13)CCc1cc(OCC)c(OCC)cc1-2.[Cl-] chembl_34 7.0 acid-fast +LEAJVFAHVDRSBY-UHFFFAOYSA-M CCCCCCCCc1c2[n+](cc3c(OCc4ccccc4)c(OC)ccc13)CCc1cc(OCc3ccccc3)c(OCc3ccccc3)cc1-2.[Cl-] chembl_34 5.0 acid-fast +UMPYCLIUCWJMTB-JLHYYAGUSA-N Cc1ccc(-n2nnc(C(=O)/C=C/c3ccccc3)c2C)cc1 chembl_34, spark 5.0 5.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MYOGVPIONCKWNE-KPKJPENVSA-N Cc1ccc(-n2nnc(C(=O)/C=C/c3ccc(F)cc3)c2C)cc1 chembl_34 5.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GHWUWMFSAUNCAU-FMIVXFBMSA-N Cc1ccc(-n2nnc(C(=O)/C=C/c3ccc(C#N)cc3)c2C)cc1 chembl_34, spark 5.0 4.5 5.0 fungi +ZZQOBVCZUNCVMA-XNTDXEJSSA-N Cc1ccc(-n2nnc(C(=O)/C=C/c3ccc(N4CCCCC4)cc3)c2C)cc1 chembl_34, spark 4.0 4.75 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HVXAHMKWFWJTAC-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NNC(c4ccccc4)C3)c2C)cc1 chembl_34, spark 5.0 4.25 5.0 [] [] ['Alkaloids'] fungi +OIZFNDLOOVDRFK-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NNC(c4ccc(F)cc4)C3)c2C)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RZUPSKULYMOIPC-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NNC(c4ccc(N5CCCCC5)cc4)C3)c2C)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +SQTUUJCPHXGZKA-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NN(C(=S)Nc4ccccc4)C(c4ccccc4)C3)c2C)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QKQJHGAIUCPEOX-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NN(C(=S)Nc4ccccc4)C(c4ccc(F)cc4)C3)c2C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GFEJIMSXSGDXMD-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NN(C(=S)Nc4ccccc4)C(c4ccc(C#N)cc4)C3)c2C)cc1 chembl_34 4.0 4.0 4.5 fungi +GNEVXRFDKGHLSF-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NN(C(=S)NC(=O)c4ccccc4)C(c4ccc(N5CCCCC5)cc4)C3)c2C)cc1 chembl_34, spark 4.0 4.75 5.0 [] [] ['Alkaloids'] fungi +MVUAEARZXQYKEY-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NN(c4nc(-c5ccccc5)cs4)C(c4ccc(F)cc4)C3)c2C)cc1 chembl_34, spark 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BFPZASBTKVGKKJ-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NN(c4nc(-c5ccc(Cl)cc5)cs4)C(c4ccc(F)cc4)C3)c2C)cc1 chembl_34, spark 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +JOFNDSYHQSIKEX-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NN(c4nc(-c5ccc(Br)cc5)cs4)C(c4ccc(F)cc4)C3)c2C)cc1 chembl_34, spark 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PHJZYSXEAQNUTD-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NNC(c4ccc(C#N)cc4)C3)c2C)cc1 chembl_34, spark 4.0 5.0 5.0 fungi +PQLAVJONIBEBSM-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NN(C(N)=S)C(c4ccc(F)cc4)C3)c2C)cc1 chembl_34, spark 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RLSAHZRSTGDOBB-UHFFFAOYSA-N Cc1ccc(-n2nnc(C3=NN(C4=NC(=O)CS4)C(c4ccc(F)cc4)C3)c2C)cc1 chembl_34, spark 4.5 4.75 4.0 [] [] ['Alkaloids'] gram-negative +DKJDMFKBFWCHQJ-VIARIJRMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +VWUWTRFKMAABSQ-XBWOTNPQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)N[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CIJTVUQEURKBDL-RWJQBGPGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FZYUKBLYECHAGN-HOQMJRDDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JWCOYCBCUODHBU-QNPWSHAKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PCDDIDGPAIGEHC-GGNUPITBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YQCPAHSZPXSDHS-PVKPBJJJSA-N CC[C@H](C)C(=O)c1c(O)cc(O)cc1OC/C=C(\C)C/C=C/C(C)(C)O chembl_34 4.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +BVPWFRDKPLQOKL-NTEUORMPSA-N C=C(C)C(O)CC/C(C)=C/COc1cc(O)cc(O)c1C(=O)C(C)CC chembl_34 4.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +BMEORAQEILRDFC-NTEUORMPSA-N C=C(C)C(CC/C(C)=C/COc1cc(O)cc(O)c1C(=O)C(C)CC)OO chembl_34 4.0 ['Acyl phloroglucinols', 'Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +WTBGLDKRTSLNSU-UKTHLTGXSA-N CCC(C)C(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC1OC1(C)C chembl_34 4.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +PRXZOPNJRFEGRH-UHFFFAOYSA-N Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QFSUCTHCSKPAGJ-UHFFFAOYSA-N O=C(NNCc1ccccc1)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZQPPMHVWECSIRJ-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)O chembl_34 4.0 3.0 4.5 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +DTOSIQBPPRVQHS-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O chembl_34 4.0 3.0 4.5 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +OYHQOLUKZRVURQ-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)O chembl_34 5.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +URFCJEUYXNAHFI-ZDUSSCGKSA-N O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21 chembl_34 4.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NEQGOKAKPXXESR-YLZCUGDYSA-N O=C(CCc1ccccc1)C[C@@H](O)/C=C/c1ccccc1 chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AFYXCIVCFACUHQ-UHFFFAOYSA-N O=C(Nc1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1)Nc1cccc(Cl)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +VVBSIVFGDRMVDA-UHFFFAOYSA-N CC(C)c1ccc(NC(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)cc1 chembl_34 4.5 4.5 [] [] [] gram-positive +FWZHPYXIWNFVPK-UHFFFAOYSA-N CSc1ccc(NC(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +GLPJLFUIILXIAW-UHFFFAOYSA-N COc1cccc(NC(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)c1 chembl_34 4.5 5.0 4.5 [] [] ['Alkaloids'] gram-negative +FKGLMBLOQZBDGN-UHFFFAOYSA-N Cc1ccc(NC(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)cc1C chembl_34 4.0 4.0 [] [] [] fungi +ZQEJXYFMPOTDOQ-UHFFFAOYSA-N O=C(Nc1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1)Nc1cccc(C(F)(F)F)c1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +XWFYEAXWRVEMSB-UHFFFAOYSA-N N#Cc1cccc(NC(=S)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)c1 chembl_34 4.0 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +VEHOIWLRIDBZMZ-UHFFFAOYSA-N FC(F)(F)c1cccc(Nc2cc(-c3ccc(NC(=S)Nc4ccc(Cl)cc4)cc3)ncn2)c1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +SMSMARAKSADFBA-UHFFFAOYSA-N Fc1ccccc1NC(=S)Nc1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PYTMBJYBCRJKTA-UHFFFAOYSA-N FC(F)(F)c1cccc(Nc2cc(-c3ccc(NC(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)ncn2)c1 chembl_34 5.0 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IOGMAFNRQAAPAV-UHFFFAOYSA-N O=S(=O)(Nc1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1)c1ccc(Br)cc1 chembl_34 4.0 4.0 [] [] [] fungi +XDDLWPYEPRDQSO-UHFFFAOYSA-N Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NIHKNWMOLTWXKP-UHFFFAOYSA-N Cc1cccc(S(=O)(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KOWVQAROHKXLQN-UHFFFAOYSA-N O=S(=O)(Nc1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1)c1ccc(OC(F)(F)F)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZKNKLVUFFLGAFJ-UHFFFAOYSA-N N#Cc1cccc(S(=O)(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)c1 chembl_34 4.0 4.5 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +GLYQXLOIPRHQDT-UHFFFAOYSA-N O=S(=O)(Nc1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1)c1ccccc1OC(F)(F)F chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AGOBCXWITBRFNR-UHFFFAOYSA-N COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)c1 chembl_34 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +LXZXBJSLOPFNQK-UHFFFAOYSA-N CC(CCc1ccc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HBFUSZJJXRYNSM-UHFFFAOYSA-N CC(CCc1ccc(-c2ccccc2)nc1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LXYJFJWCJCACOJ-UHFFFAOYSA-N CC(CCc1ncc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CKEQZXHJWUBTAP-UHFFFAOYSA-N CC(CCc1ccc(-c2ccccc2)nc1O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +NFQOWMXNJNMRTA-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] [] gram-negative +DCYOAULVEYOQRP-GOSISDBHSA-N Cc1c(-c2ccccc2)ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c1=O chembl_34, spark 7.0 [] [] [] gram-negative +DMGWBQQIGFGRBM-GOSISDBHSA-N Cc1cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)cc1-c1ccccc1 chembl_34, spark 6.0 [] [] [] gram-negative +QCZRFSNKNYAKRS-GOSISDBHSA-N Cc1cc(-c2ccccc2)cc(=O)n1CC[C@](C)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] [] gram-negative +HOINJJPRIPTWHR-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2ccccc2)c(F)c1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +HQFGZGRXOUOKGW-QGZVFWFLSA-N C[C@@](CCn1cc(F)c(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] [] gram-negative +DCTCDAMRYIRJDY-MRXNPFEDSA-N C[C@@](CCn1ccc(-c2ccccc2)nc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.5 [] [] ['Alkaloids'] gram-negative +ZPMAIAAMXSCKHJ-MRXNPFEDSA-N C[C@@](CCn1cnc(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +SYKZSIOCMLLRFV-MRXNPFEDSA-N C[C@@](CCn1ncc(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +QVFPCBHRRAMTMZ-MRXNPFEDSA-N C[C@@](CCn1ccc(-c2ccccn2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HKHJWQAJYZLIBX-MRXNPFEDSA-N C[C@@](CCn1ccc(-c2cccnc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XPZPNCLITWLLGT-MRXNPFEDSA-N C[C@@](CCn1ccc(-c2ccncc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ANBKKJCWFOAXEZ-QGZVFWFLSA-N COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)cn1 chembl_34, spark 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LNRKXCZMSOODKP-GFCCVEGCSA-N Cc1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1 chembl_34, spark 4.5 [] [] [] gram-negative +UMFCOHMVPWEWFC-OAHLLOKOSA-N CC(C)(C)c1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1 chembl_34, spark 6.0 [] [] [] gram-negative +IYBKTEHOLHFEII-UHFFFAOYSA-N CC(CCn1ccc(C2CCCCC2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.5 [] [] [] gram-negative +XNWKOYZVCNULMD-QGZVFWFLSA-N C[C@@](CCn1ccc(C2=CCCCC2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] [] gram-negative +SQLYNXHSRIWJLS-LJQANCHMSA-N C[C@@](CCn1ccc(C#Cc2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 gram-negative +XEDWVFMYTNDTFX-CSHXORCISA-N C[C@@](CCn1ccc(/C=C/c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JIKGFEMNIUOQBK-LJQANCHMSA-N C[C@@](CCn1ccc(CCc2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] [] gram-negative +QOFXADYRKBPGJP-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2ccccc2F)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 [] [] [] gram-negative +GTGCFICAIHBXHV-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2cccc(F)c2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +GUZQWAOOMKXMJK-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2ccc(F)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 [] [] [] gram-negative +KZNKQDJYTSFUTI-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2c(F)cccc2F)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +DBSGYTLEPVLAMK-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2cc(F)cc(F)c2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +UXFLRKNQCXXJPM-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2cc(F)ccc2F)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +LNKQMDAQUFLNLZ-LJQANCHMSA-N Cc1cccc(C)c1-c1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1 chembl_34, spark 5.0 [] [] ['Terpenoids'] gram-negative +UOQOEDOPLCUDSO-LJQANCHMSA-N Cc1cc(C)cc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1 chembl_34, spark 6.5 [] [] [] gram-negative +PEVXPAFAIFVIRQ-GOSISDBHSA-N COc1ccccc1-c1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +WIPDPOYFBQKRFZ-GOSISDBHSA-N COc1cccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1 chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +LHRSHRZWNPQALQ-GOSISDBHSA-N COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)cc1 chembl_34, spark 7.5 [] [] [] gram-negative +VVDYEYCNJFQNMM-GOSISDBHSA-N COc1cccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1F chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +DNVUWHWBCMGQLU-GOSISDBHSA-N COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c(F)c1 chembl_34, spark 6.5 [] [] ['Alkaloids'] gram-negative +JQNKYPQLUBTVJG-GOSISDBHSA-N COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)cc1F chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +ODGRPKMHEBNTQP-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2ccc(Cl)cc2F)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 [] [] [] gram-negative +VIZDLJJVSWKHAS-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2ccc(F)c(F)c2F)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 [] [] ['Alkaloids'] gram-negative +JDALVRLKLJTOMR-QGZVFWFLSA-N C[C@@](CCn1ccc(-c2ccc(Cl)c(F)c2F)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 [] [] ['Alkaloids'] gram-negative +WWCJHUPMFCOUFO-OAQYLSRUSA-N C[C@@](CCn1ccc(-c2ccc3ccccc3c2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 [] [] [] gram-negative +GVJJDWNTWSOHQV-JOCHJYFZSA-N C[C@@](CCn1ccc(-c2ccc(-c3ccccn3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XRFCFALKVDYJQY-JOCHJYFZSA-N C[C@@](CCn1ccc(-c2ccc(-c3ccncc3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VVVLBARMEUTTSK-JOCHJYFZSA-N COc1ncc(-c2ccc(-c3ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c3)cc2)cn1 chembl_34, spark 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AQQPPPGVROMLEJ-JOCHJYFZSA-N COc1cnc(-c2ccc(-c3ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c3)cc2)nc1 chembl_34, spark 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FTTVJBWCONWODZ-HXUWFJFHSA-N C[C@@](CCn1ccc(-c2ccc(-c3nccs3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RTYKUFGINMFHSD-HXUWFJFHSA-N C[C@@](CCn1ccc(-c2ccc(-c3ccon3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 [] [] [] gram-negative +QSXIGYJNQBFDCD-LJQANCHMSA-N C[C@@](CCn1ccc(-c2ccc(-n3nccn3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LUWACRUAJXZANC-UHFFFAOYSA-N CC1(C)OB(c2ccc([N+](=O)[O-])cc2)OC1(C)C chembl_34 4.0 fungi +LDVMDTKPGMBFAD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cc(Cl)ncn2)cc1 chembl_34 4.0 fungi +WLSKJZMVTZTKPL-UHFFFAOYSA-N Nc1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LNWDUMBINKGEDB-UHFFFAOYSA-N N#Cc1ccc(NC(=O)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XXBHESMEJPHSCD-UHFFFAOYSA-N FC(F)(F)c1cccc(Nc2cc(-c3ccc(NC(=S)Nc4ccccc4C(F)(F)F)cc3)ncn2)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZRKIGMSJVKGLRR-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2ccc(-c3cc(Nc4cccc(C(F)(F)F)c4)ncn3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YQVPSJVMPJMTTQ-QOMWVZHYSA-N O=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Cl)cc3)n2)cc1 chembl_34 4.0 4.0 fungi +AJVSITKGJHUAFW-OOAXWGSJSA-N Clc1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Br)cc3)n2)cc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-negative +NEYFDJRUTUNNDM-OOAXWGSJSA-N Clc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +CNAYLRBODXYOKS-GXBUFBABSA-N Fc1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +CRGNIDONIXSSAM-UCMJSZAQSA-N O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1 chembl_34 4.0 4.0 fungi +DZZSXKIEOORMLQ-QOMWVZHYSA-N O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1 chembl_34 4.0 4.0 4.0 fungi +OLAMFYMMNVMECF-OOAXWGSJSA-N Fc1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Br)cc3)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +YOMYEENIAYGIIY-OOAXWGSJSA-N Clc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +CVGJYWQJZWISOK-GXBUFBABSA-N Fc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +XRIKUZFEGQHILH-QOMWVZHYSA-N O=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(F)cc3)n2)cc1 chembl_34 4.0 4.0 fungi +AWMAELXVSDMNAU-GXBUFBABSA-N FC(F)(F)c1cc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C(F)(F)F)c1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +PBNOKGPQTDGNOC-OOAXWGSJSA-N Fc1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Cl)cc3)n2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +DOPYRMZLIPCWDU-OOAXWGSJSA-N Fc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +BHRLKNGALUJENZ-OOAXWGSJSA-N Fc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +PSHPTUIJWBQIMJ-QOMWVZHYSA-N O=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Br)cc3)n2)cc1 chembl_34 4.0 gram-negative +KUMBTZOATKYZHY-GXBUFBABSA-N FC(F)(F)c1cc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +BEAIPQIXWQDJRU-QOMWVZHYSA-N O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34 4.0 gram-negative +NYTOYGGCTBHMHE-QOMWVZHYSA-N O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 chembl_34 4.0 4.0 fungi +HNTINVNXIIJZGU-OOAXWGSJSA-N Brc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +GWHVXDKGSAXGDO-GXBUFBABSA-N FC(F)(F)c1cc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Br)cc3)n2)cc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CQXWUEOMBOIODA-OOAXWGSJSA-N Fc1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +FAKYEQQEJJWGCH-CHSRVYTFSA-N FC(F)(F)c1cc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(C(F)(F)F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +DOPBVCUYHCVWND-UCMJSZAQSA-N O=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 chembl_34 4.0 gram-negative +CIWASGDWMNVDQQ-QQTULTPQSA-N O=[N+]([O-])c1ccc(/C(Cn2nnc3ccccc32)=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 chembl_34 4.0 4.0 fungi +YURWDXUPJVAIRE-GXBUFBABSA-N FC(F)(F)c1cc(-c2csc(N/N=C(/Cn3nnc4ccccc43)c3ccc(Cl)cc3)n2)cc(C(F)(F)F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +ADHBJDWCKMOLCA-UHFFFAOYSA-N CCCCCCCOCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +KBTVUXWBRNQXPI-UHFFFAOYSA-N CCCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +FRFKXRWIBACCCN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] ['Fatty acids'] acid-fast +BBVJUGLBVRVAPC-UHFFFAOYSA-N O=C(CCCCCCOCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +UBOXNQVQQADXLL-UHFFFAOYSA-N CCOCCOCCOc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 chembl_34 6.0 [] [] [] acid-fast +QWYPEONWQUKGEE-UHFFFAOYSA-N CCOC(=O)C(F)(F)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +QBHOJOZHMOMXHJ-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 chembl_34 5.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +IOKKFKSAJOPFSQ-UHFFFAOYSA-N CC(C)c1ccc(NC(=O)NC2CCCCC2)cc1 chembl_34 5.0 [] [] [] acid-fast +GUYAHWCUVDDCAN-UHFFFAOYSA-N CC(C)(C)c1ccc(NC(=O)NC2CCCCC2)cc1 chembl_34 6.0 [] [] [] acid-fast +SDFLBLKQMVKOIZ-UHFFFAOYSA-N O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCCCC1 chembl_34 6.0 [] [] [] acid-fast +JMNUIXYTYDXDFM-UHFFFAOYSA-N CCCCCCc1ccc(NC(=O)NC2CCCCC2)cc1 chembl_34 6.0 [] [] [] acid-fast +JQLKOZRMMDLLSV-UHFFFAOYSA-N O=C(Nc1cccc(C(F)(F)F)c1)NC1CCCCC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AHBBUWVOFCIJOB-GIYPUSOKSA-N CC(C)Oc1cc(F)c(CO[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(F)c1 chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +HAAQQMVUJNBTOV-QPBQURJRSA-N COCC(=O)c1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +DLUYFZLCNWXOCX-GHNQYDCPSA-N O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GVMGPQHXRIFVME-MAEOIBBWSA-N O=C(Nc1ccc(C(=O)O)cc1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LXDRICIYFMVUFG-BGYRXZFFSA-N COC(=O)c1ccc(NC(=O)N[C@H]2CC[C@@H](Oc3cc(C(=O)OC)cc(C(=O)OC)c3)CC2)cc1 chembl_34 6.0 [] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +PEXQIAHZLFTVJU-UHFFFAOYSA-N O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(F)(F)F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RSCCKXHOLGSHCN-UHFFFAOYSA-N O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BCGGPZOEBPVQPT-SAZUREKKSA-N O=C(Nc1cccc([N+](=O)[O-])c1)N[C@H]1CC[C@H](OCc2c(F)cccc2F)CC1 chembl_34 5.0 acid-fast +HHBCESYWMJUVEF-UHFFFAOYSA-N COC(=O)c1ccc(NC(=O)NC2CCCCCC2)cc1 chembl_34 5.0 [] [] [] acid-fast +JJUBSYPEPPVSKP-UHFFFAOYSA-N O=C(Nc1ccc(CC(=O)c2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +AUBNWSWJDWIFGV-UHFFFAOYSA-N CCOCCOCCOCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +WLHIZYBUFCVMQF-UHFFFAOYSA-N CCOCCOCC(OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1 chembl_34 4.0 [] [] [] acid-fast +GNJXVRHAHFTRGG-UHFFFAOYSA-N O=C(Nc1ccc(OCCOCCOCC(F)(F)F)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +ONJKNOLPSATPPM-UHFFFAOYSA-N COCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +PGTULNLLRGOVPR-UHFFFAOYSA-N O=C(NCCCCCOCCOCCOCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +ZQIRMANZYPXWII-UHFFFAOYSA-N CCc1ccc(OCCOCCOCCCCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +BVCDMLDAHNYNMM-UHFFFAOYSA-N CC(C)OCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +YGPOWVXRZIFBIU-UHFFFAOYSA-N CCOCCOCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 5.0 [] [] [] acid-fast +BYVQOOJCIFDJPB-NLPDUPBUSA-N O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](OCc2c(F)cccc2F)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KNBWKJBQDAQARU-KSSCSKLYSA-N O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1 chembl_34 5.0 [] [] [] acid-fast +YRLUSRPMGAJJFO-UHFFFAOYSA-N O=C(Nc1ccc(N2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SSNFHQBELKVCIT-UHFFFAOYSA-N O=C(Nc1ccc(OCCN2CCOCC2)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RCCOGDKAINQSEK-UHFFFAOYSA-N COc1ccc2cc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(F)c3)ccc2c1 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +KTHRIEHJGYTJED-UHFFFAOYSA-N COc1ccc2cc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)c3)ccc2c1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +SCSCTXMYHDUKBB-UHFFFAOYSA-N CNc1cc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3cc(OC)ccc3c2)ccn1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +DCNFHFUYIZSKEP-UHFFFAOYSA-N O=C(Nc1cccc(OC(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 7.0 [] [] [] acid-fast +ZEGLPDZVQSJBLW-UHFFFAOYSA-N O=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +JKXNSDPOYNVZSD-UHFFFAOYSA-N O=C(Nc1cccc(OC(F)F)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +RGKCHEVIXUSLQD-UHFFFAOYSA-N O=C(Nc1cccc(C(F)(F)F)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +FSOUUWNBLSFOKY-UHFFFAOYSA-N COc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NEWXYGNIDVFXDE-UHFFFAOYSA-N COC(=O)c1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1O chembl_34 7.0 [] [] ['Terpenoids'] acid-fast +IFYMPERBEYFNBG-UHFFFAOYSA-N COC(=O)c1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1O chembl_34 6.0 [] [] [] acid-fast +VYOKVLIXXZRJQI-UHFFFAOYSA-N Cc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 chembl_34 6.0 [] [] [] acid-fast +ZFAVZYVAYDNLNT-UHFFFAOYSA-N COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 chembl_34 6.0 [] [] [] acid-fast +HZIWFXPELODLBW-UHFFFAOYSA-N O=C(Nc1cccc(OC(F)(F)C(F)F)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +KESRBXDCEOJTMO-UHFFFAOYSA-N CSc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 6.0 [] [] [] acid-fast +SITQZMUGNIFVIS-UHFFFAOYSA-N COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 6.0 [] [] [] acid-fast +IYYCMFFSSDZPJO-UHFFFAOYSA-N CC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 6.0 [] [] [] acid-fast +AVRGLJNYANHKDY-UHFFFAOYSA-N COC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 6.0 [] [] [] acid-fast +GNSAGANLDWZFQU-UHFFFAOYSA-N O=C(Nc1ccc(O)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +DISALTIQNVOUAR-UHFFFAOYSA-N COC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 6.0 [] [] [] acid-fast +RSQBGVYOAAHTMO-UHFFFAOYSA-N COC(=O)CCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 6.0 [] [] [] acid-fast +OMZAZJUVSGJERZ-UHFFFAOYSA-N CC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 chembl_34 5.0 [] [] [] acid-fast +LDHMAMXEOOMWFG-UHFFFAOYSA-N CCOC(=O)COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 5.0 [] [] [] acid-fast +IPTYXUOUPSNRTP-UHFFFAOYSA-N O=C(Nc1cccc(C(=O)O)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +LSUKIAOSPWXFFP-UHFFFAOYSA-N CC(=O)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 4.0 [] [] [] acid-fast +BOKJLWGPHOTBQZ-UHFFFAOYSA-N O=C(Nc1ccccc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +ZHCHTFVDBFLAOR-UHFFFAOYSA-N CCC(=O)Oc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 chembl_34 5.0 [] [] [] acid-fast +PCTMRCZSLFTMPG-UHFFFAOYSA-N CCOC(=O)C(C)Oc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +KVPRHLDYUVRHBP-UHFFFAOYSA-N COc1ccccc1NC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +ARZOXIKUTWXZQC-UHFFFAOYSA-N COc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O chembl_34 4.0 [] [] [] acid-fast +JKPRRFNMKNGICO-UHFFFAOYSA-N O=C(O)CCCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 4.0 [] [] [] acid-fast +NGFXIFJXNYMTPD-UHFFFAOYSA-N O=C(Nc1ccc(O)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +WMMHANRRDBYZRY-UHFFFAOYSA-N CC(=O)Nc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 4.0 [] [] [] acid-fast +HCOPPMKTBVDAJD-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 7.0 [] [] [] acid-fast +XEVKFQCZJYMGFM-UHFFFAOYSA-N O=C(Nc1cccc(C(=O)OCc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 7.0 [] [] [] acid-fast +LGYOZHICYKCPSK-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +HEOFHXRMHLNVDA-UHFFFAOYSA-N O=C(Nc1ccc(C(=O)c2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +BPJSDXOTGZIGCZ-UHFFFAOYSA-N O=C(Nc1cccc(OC(=O)c2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +SREUYGPSASTTNV-UHFFFAOYSA-N O=C(Nc1cccc(Oc2ccc(F)cc2)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +WOEJSSGULUPUME-UHFFFAOYSA-N O=C(Nc1cccc(Oc2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +VSDFRJXUYGQBEN-UHFFFAOYSA-N O=C(Nc1cccc(C(=O)c2ccccc2)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +YVPLAAXXRYSDKS-UHFFFAOYSA-N O=C(Nc1cccc(OCCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +STRVHQRTRVPANX-UHFFFAOYSA-N O=C(Nc1ccccc1OCCCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +KUNKNAKPKMDTPL-UHFFFAOYSA-N O=C(Nc1ccccc1OCCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +PBBDXSHCVQRXHH-UHFFFAOYSA-N O=C(Nc1ccc(OCCCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +DNZKUFQHNRWFLR-UHFFFAOYSA-N O=C(Nc1cccc(OCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +UKXUGFZFPSWEPY-UHFFFAOYSA-N O=C(Nc1ccc(OC(=O)c2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +YXNWUIMVGAQDHL-UHFFFAOYSA-N CN1CCN(CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CGVMHMLUSBATQT-UHFFFAOYSA-N CN1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DOTCRBUETWAPED-HSZRLXLJSA-N C[C@H](NC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] acid-fast +UPNMKDFJIDOHBC-UHFFFAOYSA-N O=C(NCC#CCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 acid-fast +PVCKSZSZTVYJKW-UHFFFAOYSA-N O=C(NCCCCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +DLHYGFYTVIBNSH-UHFFFAOYSA-N O=C(NCCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +AHBBUWVOFCIJOB-CVBAQWAZSA-N CC(C)Oc1cc(F)c(CO[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(F)c1 chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +QHYUQXHPYHFNDN-QPBQURJRSA-N CCOC(=O)c1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 chembl_34 5.0 [] ['Steroids'] ['Terpenoids'] acid-fast +CHXBPRRBJHZMOP-PRYKJBOPSA-N O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2cc(F)cc(F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NNJPBUCGHNFUTC-OJOHLERISA-N O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2cccc(F)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VIWCJPKZDQYQRJ-GGWQJBMBSA-N CCCCCO[C@H]1CC[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 chembl_34 5.0 [] [] [] acid-fast +ZDPIZPXVHVYTOK-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RHBKJXDUKBSXIU-UHFFFAOYSA-N CC(C)c1ccc(NC(=O)NCC2CCCCC2)cc1 chembl_34 6.0 [] [] [] acid-fast +VVQOIWWCICBJCG-UHFFFAOYSA-N O=C(NCC1CCCCC1)Nc1cccc(Cl)c1 chembl_34 6.0 [] [] [] acid-fast +LVDWKYLLAAFQOW-UHFFFAOYSA-N CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +NWVVZPQOYGKQLK-AKTJGQIYSA-N CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 3.0 3.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZBBYXRWOCWKEON-RCWXPUQQSA-N CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 3.5 3.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GWRKAJWCUUSRSK-FYFUUJDDSA-N CC(C)C[C@H](NC(=O)CN(Cc1ccc2ccccc2c1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WZMHQRNSGNHAOZ-FWJBCLQGSA-N CC(C)C[C@H](NC(=O)CN(Cc1cccc2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NN(CC(N)=O)Cc1cccc2ccccc12 chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GDFWNMDJNVLKBZ-FWJBCLQGSA-N CC(C)C[C@H](NC(=O)CN(Cc1ccc2ccccc2c1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NN(CC(N)=O)Cc1ccc2ccccc2c1 chembl_34 4.0 3.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AYFRIJYYRAVYRA-UIZYBZRTSA-N CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NN(CCCCN)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 3.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IPYMOOYCEZPINJ-YADHBBJMSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCCc1ccccc1 chembl_34 6.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +YJOLDRKNWFZJPU-CVEARBPZSA-N C=CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +ODZRPFPJLJDKLB-UXHICEINSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccncc1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TXFMDFIRHSQLJI-UXHICEINSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cccnc1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HJISRUOCWIHOPR-QUCCMNQESA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccccn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VZDZRBPANNWEDI-MJGOQNOKSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1cnccn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PVFAWBIVNRXKJZ-CABCVRRESA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCO chembl_34 5.0 6.5 [] [] ['Amino acids and Peptides'] gram-negative +DXRHLHRSHBCEND-CVEARBPZSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCCO chembl_34 5.0 6.5 [] [] ['Amino acids and Peptides'] gram-negative +AQHGRNKKKVCCCR-CABCVRRESA-N NCCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QFWSNBCYIILFGI-CABCVRRESA-N NC(=O)CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 4.5 6.0 [] [] ['Amino acids and Peptides'] gram-negative +UAYGKXFJYJQLIP-AEFFLSMTSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1c[nH]cn1 chembl_34 4.5 5.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +LTILUBGSFJKXSM-CABCVRRESA-N CC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 7.0 [] [] ['Amino acids and Peptides'] gram-negative +QLWGBXKLJUYQJV-CABCVRRESA-N COCC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 7.0 [] [] ['Amino acids and Peptides'] gram-negative +UONJQZXZLFFHJH-CVEARBPZSA-N CC(C)C(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +RIRFIKXLSWKRLK-SJORKVTESA-N CC(C)CC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LMTMBYPIWWXGRA-CVEARBPZSA-N CC(C)(C)C(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +FLUUUWSGUGYMKX-SJORKVTESA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCC1 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +AZBHOSCBGQMGLI-CVEARBPZSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CC1 chembl_34 6.0 7.0 [] [] ['Amino acids and Peptides'] gram-negative +XEKDFJCAHRHGGH-MSOLQXFVSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCCC1 chembl_34 6.0 7.0 [] [] ['Amino acids and Peptides'] gram-negative +QHQGTBCSLAVMEP-MOPGFXCFSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCCCC1 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +JPSWIPZHYDYDLN-MOPGFXCFSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)c1ccccc1 chembl_34 6.0 6.0 [] [] [] gram-positive +LODHUVNBDRQVHZ-KGLIPLIRSA-N COC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 7.0 [] [] ['Amino acids and Peptides'] gram-negative +JXTFRDOBEZTWPJ-CABCVRRESA-N CCOC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 7.0 [] [] ['Amino acids and Peptides'] gram-negative +WBXJELQQGCFNSL-CVEARBPZSA-N CC(C)OC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 7.0 7.0 [] [] ['Amino acids and Peptides'] gram-positive +CZSWHORSWAHBIA-CVEARBPZSA-N CC(C)(C)OC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 7.0 [] [] ['Amino acids and Peptides'] gram-negative +ZMVIFABCNJMSMZ-WBVHZDCISA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCC1 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +HEQWKNRYJNNDQJ-AEFFLSMTSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCCC1 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +KORMDLJAEKFPQK-MJGOQNOKSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCCCC1 chembl_34 7.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +RHWCOKRHWWCNNY-AEFFLSMTSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCOCC1 chembl_34 6.0 6.0 [] [] [] gram-positive +ZKNKFCJQZHKUEL-AEFFLSMTSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCNCC1 chembl_34 5.0 5.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +YODFBCZURREMBR-OLZOCXBDSA-N NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FKASFJRIJJXSSO-KGLIPLIRSA-N CNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZLQDZVYXTLNPIJ-CABCVRRESA-N CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +WOLNWDIQVHDQBR-CVEARBPZSA-N CC(C)NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DASPZGADAHNUMQ-CVEARBPZSA-N CC(C)(C)NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 6.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FXZWALGNZVUFDE-WBVHZDCISA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCC1 chembl_34 7.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +POLATGYVZGSVCI-AEFFLSMTSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCCC1 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +YSMMYFCXVAKKQC-MJGOQNOKSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCCCC1 chembl_34 6.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +TVUQLYMPXSMCKY-UXHICEINSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCc1ccccc1 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +KLBNIMBVLSGXDC-RTWAWAEBSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1ccccc1 chembl_34 6.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +KYQSWERTUIIPFD-SAGLCUKQSA-N CCCCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1CC chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LPEIXGGFUTXLHG-DKYMYVDOSA-N COC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1C chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ASMLTQFVUFJFPY-YSRRICJVSA-N CCCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1Cc1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PKBWNLCPIRBJMS-CQRMUSIZSA-N COC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1Cc1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QWJJIBQBWBMPAX-UMCBVKHQSA-N CCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1CC chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HMLGHCBAKXJAAW-MRGGGGICSA-N CCCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1CC chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KJJXNOIHEPPYLY-BYLLTDDTSA-N CCN1[C@@H](C(=O)OC)C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HZCKRYFGJYNYBV-UMCBVKHQSA-N CCCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1C chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GTBXDXSPEJYKKF-MRGGGGICSA-N CCCCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1C chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VDCZDLPJQQUCEY-BYLLTDDTSA-N CCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1C chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LMIGOMIFANAZIQ-VFMSLFLNSA-N CCCCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1Cc1ccccc1 chembl_34, spark 4.5 4.0 [] [] [] gram-positive +IXYJSDLBDMBTRK-DFFKVLCPSA-N CCOC(=O)[C@H]1C[C@@H]2COc3ccc(/N=N/c4ccccc4)cc3[C@@H]2N1Cc1ccccc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +LFLSKZBPJFHHKW-UHFFFAOYSA-N CC(C)OSSOC(C)C chembl_34 6.0 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +GTZZHTYBLFCCIT-UIOOFZCWSA-N C[C@@H](c1ccccc1)N(Cc1ccccc1)SSN(Cc1ccccc1)[C@@H](C)c1ccccc1 chembl_34 4.5 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +GTZZHTYBLFCCIT-CLJLJLNGSA-N C[C@H](c1ccccc1)N(Cc1ccccc1)SSN(Cc1ccccc1)[C@H](C)c1ccccc1 chembl_34 4.5 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ZTQOUQGOZHUYNV-UHFFFAOYSA-N CC1CCC(C(C)C)C(OSSOC2CC(C)CCC2C(C)C)C1 chembl_34 5.0 5.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +ZTQOUQGOZHUYNV-XRNRSJMDSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OSSO[C@@H]1C[C@H](C)CC[C@H]1C(C)C chembl_34 5.0 5.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +ZTQOUQGOZHUYNV-GTYQWKCWSA-N CC(C)[C@H]1CC[C@H](C)C[C@@H]1OSSO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C chembl_34 5.0 5.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +SEOHKVRBGSMLOT-UHFFFAOYSA-N CC(COSSOCC(C)c1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +XVJYOSXOCHBGBN-UHFFFAOYSA-N CCC(Cc1ccccc1)OSSOC(CC)c1ccccc1 chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +COZUQRLRJAMOQV-HTQZYQBOSA-N CC[C@@H](C)OSSO[C@H](C)CC chembl_34 4.5 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +COZUQRLRJAMOQV-YUMQZZPRSA-N CC[C@H](C)OSSO[C@@H](C)CC chembl_34 4.5 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +KRSWYJFCIRSVNP-UHFFFAOYSA-N CC(C)CN(CC(C)C)SSN(CC(C)C)CC(C)C chembl_34 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +QOAPNAPUYZHROG-UHFFFAOYSA-N C=CCN(CC=C)SSN(CC=C)CC=C chembl_34 6.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +QQNBEFPPTZBSMW-UHFFFAOYSA-N CC(C)N(SSN(C(C)C)C(C)C)C(C)C chembl_34 6.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +REOGMQUIPSUVSU-UHFFFAOYSA-N CCN(CC)SSN(CC)CC chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MUPAEPGUCZXFAU-UHFFFAOYSA-N CN(C)SSN(C)C chembl_34 6.5 5.0 [] [] [] gram-positive +BIHJEIFLAWVSQP-UHFFFAOYSA-N c1ccc(NSSNc2ccccc2)cc1 chembl_34 5.0 6.0 [] [] [] gram-negative +WTHDOYOOUQJQTE-UHFFFAOYSA-N CCC(C)NSSNC(C)CC chembl_34 5.0 5.0 [] [] [] gram-positive +VWANPFCQNUWLOE-UHFFFAOYSA-N CCCCNSSNCCCC chembl_34 4.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YOZBFMTYLWHIQU-UHFFFAOYSA-N CC(C)NSSNC(C)C chembl_34 4.0 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +MNADGGXZYUWZMJ-UHFFFAOYSA-N CCCNSSNCCC chembl_34 5.0 5.0 [] [] [] gram-positive +PYHGXXMMSWMRDF-UHFFFAOYSA-N c1ccc(SSSSc2ccccc2)cc1 chembl_34 5.0 6.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] gram-negative +YIXRPTDEXMQJOQ-UHFFFAOYSA-N CCC(C)SSSSC(C)CC chembl_34 4.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +PTYXPKUPXPWHSH-UHFFFAOYSA-N CCCCSSSSCCCC chembl_34 4.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZYQXAWUHKYAPTJ-UHFFFAOYSA-N CC(C)SSSSC(C)C chembl_34 4.0 5.0 [] [] [] gram-negative +GJKGKILUTIBVOI-UHFFFAOYSA-N CCCSSSSCCC chembl_34 4.0 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FXIPKYIPAFDKIL-UHFFFAOYSA-N c1ccc(OSSOc2ccccc2)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +COZUQRLRJAMOQV-UHFFFAOYSA-N CCC(C)OSSOC(C)CC chembl_34 5.0 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DMOOXBVIMYQNBE-UHFFFAOYSA-N CCCCOSSOCCCC chembl_34 6.0 5.0 [] [] ['Fatty acids'] gram-positive +SDZJHFPYERHUDE-UHFFFAOYSA-N CCCOSSOCCC chembl_34 4.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +CLLQCZDASJZQQE-XTWGIRIWSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)C3CCC4N(C(=O)OC(C)(C)C)O3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BXGPPUCJBRBVOG-PBPGXSGUSA-N CC(C)(C)OC(=O)N1OC2CCC1C21CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)CC1 chembl_34 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZCQPPARHEMZYHH-UHFFFAOYSA-N COc1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 chembl_34 7.0 acid-fast +OQHSTFKTERPCKR-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +JWKBLLMXSAXUKZ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +CPBSTHKCTYJZIJ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +CRJXLONHSUZYQU-UHFFFAOYSA-N COc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 6.0 acid-fast +IYFUJHUVQSHYKN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])c1 chembl_34 5.0 5.0 gram-positive +QVSVEAVMQZLVCJ-JTQLQIEISA-N C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 chembl_34 6.0 acid-fast +QVSVEAVMQZLVCJ-SNVBAGLBSA-N C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 chembl_34 6.0 acid-fast +ROEMDOIPCQJOCO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2ccccc2)c([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +OVADAWZQINREEV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +KHUNOIQSQYVXEP-UHFFFAOYSA-N CN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 6.0 acid-fast +AYEZTNBQBVPPRB-UHFFFAOYSA-N CN(CCc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 6.0 acid-fast +FTIOZBFLDOHMDW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +OAIRJZDFDFGABD-ZYAMVHPISA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C chembl_34, spark 6.0 4.5 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DLDIORZBRCNZFX-QGOAFFKASA-N CC1CC/C(=N\Nc2nc(-c3ccc(I)cc3)cs2)C1 chembl_34 4.0 4.0 6.0 [] [] ['Alkaloids'] fungi +IONJPYUMFUUCGN-UHFFFAOYSA-N Ic1ccc(-c2csc(NN=C3CCCCC3)n2)cc1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] fungi +GIQFDQQIYAZZCW-XMHGGMMESA-N CC1CCCC/C1=N\Nc1nc(-c2ccc(I)cc2)cs1 chembl_34 5.0 4.5 6.0 [] [] ['Alkaloids'] fungi +OLBVGEFYTXRQFQ-XMHGGMMESA-N CC1CCC/C(=N\Nc2nc(-c3ccc(I)cc3)cs2)C1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] fungi +OEHOBIWEFCXIOL-RGEXLXHISA-N CC1CCC(=NNc2nc(-c3ccc(I)cc3)cs2)CC1 chembl_34 4.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NAXQKHJFJPNCSE-VCHYOVAHSA-N C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1ccco1 chembl_34 4.5 6.0 [] [] [] fungi +PJMCYXOFWIGNQZ-LZYBPNLTSA-N Ic1ccc(-c2csc(N/N=C/c3cccs3)n2)cc1 chembl_34 4.0 6.0 [] [] [] fungi +IIXGYBDBARTZOC-VCHYOVAHSA-N C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1cccs1 chembl_34 4.0 6.0 [] [] [] fungi +CAUUPZGYGFYCEM-GIJQJNRQSA-N Ic1ccc(-c2csc(N/N=C/c3ccncc3)n2)cc1 chembl_34 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HHZPENCUSVUTFD-RGVLZGJSSA-N C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1ccncc1 chembl_34 5.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NVTPKHDRMAZELY-UFFVCSGVSA-N Ic1ccc(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)cc1 chembl_34 4.5 6.0 [] [] ['Alkaloids'] fungi +YXAGKLCZTDEDDY-UFWORHAWSA-N Ic1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] fungi +FISVCZFDWMBBMP-ZVHZXABRSA-N C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1ccc2ccccc2c1 chembl_34 5.0 5.0 6.0 [] [] [] fungi +MZMZWRXSUJVMOA-FSJBWODESA-N C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1cc2ccccc2oc1=O chembl_34 5.0 5.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SZYIMVTVMBQJQP-LICLKQGHSA-N CCC/C(C)=N/Nc1nc(-c2ccc(I)cc2)cs1 chembl_34 4.0 4.0 6.0 [] [] ['Alkaloids'] fungi +BWJDMZWRGKGUMP-UHFFFAOYSA-N CCC(CC)=NNc1nc(-c2ccc(I)cc2)cs1 chembl_34 4.0 4.5 6.0 [] [] ['Alkaloids'] fungi +YCGHRBZOIXTWCT-XDHOZWIPSA-N CCCCC/C(C)=N/Nc1nc(-c2ccc(I)cc2)cs1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] fungi +OCEOSUPGLREADU-UHFFFAOYSA-N Ic1ccc(-c2csc(NN=C3CCCC3)n2)cc1 chembl_34 5.0 4.0 6.0 [] [] ['Alkaloids'] fungi +WCVCZHGQQRFJHU-QGOAFFKASA-N CC1CCC/C1=N\Nc1nc(-c2ccc(I)cc2)cs1 chembl_34 4.0 4.0 6.0 [] [] ['Alkaloids'] fungi +OCMSAIFSDNIFEL-UHFFFAOYSA-N Ic1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 chembl_34 4.0 5.0 6.0 [] [] ['Alkaloids'] fungi +JWOZRBXLQHHVBJ-LZYBPNLTSA-N Ic1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1 chembl_34 4.0 4.0 6.0 [] [] [] fungi +QHTDVUVTKXHJTK-GIJQJNRQSA-N Ic1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1 chembl_34 4.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DOKMHVIKRLRYDE-RGVLZGJSSA-N C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1cccnc1 chembl_34 4.0 4.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GTBAMOSEZMEPPG-WSDLNYQXSA-N Ic1ccc(-c2csc(N/N=C/c3cccc4ccccc34)n2)cc1 chembl_34 4.0 5.0 6.0 [] [] [] fungi +CFECSVQLCWGAHY-FQXIZWOUSA-N NC[C@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)CC[C@H]3N)O[C@@H]2CO)O1 chembl_34 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +BBQZTRMOXUILTO-XKROJNADSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)CC[C@H]3N)[C@H]2O)[C@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +WCSWTUJTUINFIW-NVWJQBNSSA-N NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1 chembl_34 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +AILCAQDVEFMMHW-YLNSOLCKSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)CC[C@H]3N)[C@H]2O)[C@H]1O chembl_34 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QBEUJBPUOGQSHZ-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCCCS(=O)(=O)CC(N)=O)c1=O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +PXQHPZUGTPIOMG-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCCS(=O)(=O)CC(N)=O)c1=O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +NFFBTYNVAQZCKR-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCS(=O)(=O)CC(N)=O)c1=O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +RMUMDNYCIUOIDN-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCS(=O)(=O)CC(N)=O)c1=O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +ZQCYNMPQYODXQF-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCS(=O)(=O)CC(N)=O)c1=O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +XQRSMBDWUHIKHU-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CS(=O)(=O)CC(N)=O)c1=O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +CVUHKHMQXSXTTQ-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCCCCCCC[S+]([O-])CC(=O)NN)c1=O chembl_34 6.0 acid-fast +LZWKBDHQQOJUPG-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCCC[S+]([O-])CC(=O)NN)c1=O chembl_34 6.0 acid-fast +VVPVRWKMSZOKJL-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCC[S+]([O-])CC(=O)NN)c1=O chembl_34 7.0 acid-fast +OUKBCESRTRYGAL-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCC[S+]([O-])CC(=O)NN)c1=O chembl_34 6.0 acid-fast +JSZGNBNVMJQYER-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CC[S+]([O-])CC(=O)NN)c1=O chembl_34 6.0 acid-fast +YHGUOZWQSHOLMB-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(C[S+]([O-])CC(=O)NN)c1=O chembl_34 6.0 acid-fast +KOORDYPSCDVFJD-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCCC[S+]([O-])CC(N)=O)c1=O chembl_34 6.0 acid-fast +YUJKELSRPNROCD-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCC[S+]([O-])CC(N)=O)c1=O chembl_34 7.0 acid-fast +VLORMGUWDLBYDQ-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCC[S+]([O-])CC(N)=O)c1=O chembl_34 6.0 acid-fast +DQTANAWMEHXAMS-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CC[S+]([O-])CC(N)=O)c1=O chembl_34 5.0 acid-fast +YQZPLKHXIJVUGK-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(C[S+]([O-])CC(N)=O)c1=O chembl_34 7.0 acid-fast +PLRQUJCKDDZWQB-UHFFFAOYSA-N C=CCn1c(=O)n(CC=C)c(=O)n(CC(O)CS(=O)(=O)CC(=O)NN)c1=O chembl_34 7.0 [] [] [] acid-fast +HVDMLZUBZKPFNA-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CC(O)CS(=O)(=O)CC(=O)NN)c1=O chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +CUKYDOVTOCFWHS-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCCCS(=O)(=O)CC(=O)NN)c1=O chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +CXPIEVUSCVWJEL-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCCS(=O)(=O)CC(=O)NN)c1=O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +ASAATGBZVLWBKP-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCCS(=O)(=O)CC(=O)NN)c1=O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +IWSRPLSRQCAYNZ-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCCS(=O)(=O)CC(=O)NN)c1=O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +HDAAKVQKXZFWOD-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CCS(=O)(=O)CC(=O)NN)c1=O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +NUDAVGJBHCHKSK-UHFFFAOYSA-N Cn1c(=O)n(C)c(=O)n(CS(=O)(=O)CC(=O)NN)c1=O chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +AZLHFAKIYLIXEW-ZAVQFOMWSA-N CCCCCCCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)O1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FDSYBTTXIDEREA-CDRHRPJNSA-N CCCCCCCC/C=C\CCCCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)O1 chembl_34 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PLMGKTMPOCPSEV-UHFFFAOYSA-N COc1cc2[nH]c3ccc(O)c(-c4c(O)c(C)cc5c4[nH]c4ccc6c(c45)C=CC(C)(C)O6)c3c2cc1C chembl_34 5.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HMGYKXSHMZADER-UHFFFAOYSA-N COC(=O)c1cc2c([nH]c3ccccc32)c(O)c1-c1c(O)c(C=O)cc2c1[nH]c1cc(OC)ccc12 chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FKVAMCZERBVNQE-UHFFFAOYSA-N CC1(C)C=Cc2c(ccc3[nH]c4cc(O)c(C=O)cc4c23)O1 chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NRWURNOYKGONNZ-UHFFFAOYSA-N CC(C)=CCc1c(O)c(C=O)cc2c1[nH]c1cc(O)ccc12 chembl_34 5.0 4.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JLWFCPLXNANORV-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1cc(O)c(C=O)cc12 chembl_34 4.0 4.0 4.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IBDBRUPJUXYODT-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1ccc(C=O)cc12 chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NEAHWGSQUXSRNW-UHFFFAOYSA-N O=Cc1cc2c(cc1O)[nH]c1ccccc12 chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SIUSRUNIJUFYPR-UHFFFAOYSA-N COc1cc2[nH]c3ccccc3c2cc1C=O chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SJVKEEPWQLIYIJ-UHFFFAOYSA-N COC(=O)c1cc2c(cc1O)[nH]c1ccccc12 chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CZPITFOVEOGBRD-UHFFFAOYSA-N Cc1cc2c([nH]c3ccc4c(c32)C=CC(C)(C)O4)c(-c2c(O)c(C)cc3c2[nH]c2ccc4c(c23)C=CC(C)(C)O4)c1O chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VLOVIIQGYCTHED-UHFFFAOYSA-N COc1cc2[nH]c3c(CC=C(C)C)c(O)c(C=O)cc3c2c(-c2cc3c(cc2O)[nH]c2ccccc23)c1O chembl_34 5.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XXJKHGCPQSVPCM-UHFFFAOYSA-N Cc1cc2c([nH]c3ccc4c(c32)C=CC(C)(C)O4)c2c1OC(C)(C)C=C2 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KGJAJEPCUUXSFQ-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1cc(OC)c(O)cc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KDLDZUFUKYBJCQ-UHFFFAOYSA-N COc1cc2[nH]c3ccccc3c2cc1O chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GAEQWKVGMHUUKO-UHFFFAOYSA-N Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)C=C2 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ICYHRFZZQCYWNF-UHFFFAOYSA-N CC(C)=CCc1c(O)c(C=O)cc2c1[nH]c1ccccc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RJWKVZMWLOWCMX-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KSAHTWWUVLYPSK-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1cc(OC)c(C=O)cc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BWOCIAHZUOFDLV-UHFFFAOYSA-N COC(=O)c1cc2c(cc1OC)[nH]c1cc(OC)ccc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LZXXHWWSVRIDGR-UHFFFAOYSA-N COC(=O)c1ccc2[nH]c3ccccc3c2c1 chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BYDOYRHWHKPKQP-UHFFFAOYSA-N COC(=O)c1cc2c(cc1OC)[nH]c1ccccc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UHYHEIKZOWURQD-UHFFFAOYSA-N COC(=O)c1ccc2[nH]c3cc(OC)ccc3c2c1 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IQFUFBHUAYQAGE-UHFFFAOYSA-N CCOC(=O)CC(=O)c1cccc2sc(Br)nc12 chembl_34, spark 2.0 2.0 2.0 [] [] [] fungi +WZTHGCKTVYEJNI-UHFFFAOYSA-N CCOC(=O)CC(=O)c1nccc2ccccc12 chembl_34, spark 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +ZICJSEOITWSXAX-UHFFFAOYSA-N CCOC(=O)CC(=O)c1cnc(Cl)cn1 chembl_34, spark 2.0 2.0 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SXPHAJSZUCTHOO-UHFFFAOYSA-N CCOC(=O)CC(=O)c1cc2ccccc2cn1 chembl_34, spark 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +YXQVCDKVZVKIHC-UHFFFAOYSA-N CCOC(=O)CC(=O)c1ncccn1 chembl_34, spark 2.0 2.0 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WCCYXDUOPHUMIJ-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1ccccc1 chembl_34 4.0 4.0 4.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PSVJQVVFJLLIGB-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CQPKSLJPBGTLIM-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1ccc(Br)cc1 chembl_34 5.0 4.0 4.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HJGQDBLWCYCQJR-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1ccc(F)cc1 chembl_34 4.5 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YDMYNDTXJAFGGX-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1ccc(I)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JILBXJPISVZSEU-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.5 4.0 4.0 4.0 gram-positive +UWYGZZFQJXFQQF-UHFFFAOYSA-N N#Cc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1 chembl_34 4.5 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +TZUIDHDQUIKJJI-UHFFFAOYSA-N Cc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZOTIMKQYEQWPRQ-UHFFFAOYSA-N COc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1 chembl_34 4.0 4.0 4.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YCQKRBFSXKZYOU-UHFFFAOYSA-N CCOc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1 chembl_34 4.0 4.5 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XGHLKYBRVAQLQW-UHFFFAOYSA-N CC(=O)Nc1ccc(NC(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FWIONYHYZCOBHD-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccccc2s1 chembl_34 4.0 4.0 4.0 3.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FSSRAFPHUWDGAZ-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc(Cl)cc2s1 chembl_34 5.0 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CHCDAKLKGAXUEG-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc(Br)cc2s1 chembl_34 5.5 4.5 4.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OXTPUNKJJJGOSM-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc(F)cc2s1 chembl_34 5.5 4.5 4.5 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JLGNEXFTPLCATF-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc(I)cc2s1 chembl_34 5.0 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IERULKZQQSIAJH-UHFFFAOYSA-N O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc([N+](=O)[O-])cc2s1 chembl_34 5.0 4.0 4.5 4.0 gram-positive +ILKZFQWIFWIDPG-UHFFFAOYSA-N N#Cc1ccc2nc(NC(=O)CSc3nnc(Cn4cnc5ccccc54)o3)sc2c1 chembl_34 4.5 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DIWNMDMUCNXQDV-UHFFFAOYSA-N Cc1ccc2nc(NC(=O)CSc3nnc(Cn4cnc5ccccc54)o3)sc2c1 chembl_34 4.0 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +TYOIKCIUTFUYQD-UHFFFAOYSA-N COc1ccc2nc(NC(=O)CSc3nnc(Cn4cnc5ccccc54)o3)sc2c1 chembl_34 4.5 4.0 4.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XLGJUCGAGZOXRJ-UHFFFAOYSA-N CCOc1ccc2nc(NC(=O)CSc3nnc(Cn4cnc5ccccc54)o3)sc2c1 chembl_34 4.5 4.0 4.5 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CXXGDIPCHSTSBI-UHFFFAOYSA-N CC(=O)Nc1ccc2nc(NC(=O)CSc3nnc(Cn4cnc5ccccc54)o3)sc2c1 chembl_34 4.0 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZHQOOUYFHWMOMQ-UHFFFAOYSA-N C=CCN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cc2ccc(C)cc2n(CC=C)c1=O chembl_34, spark 3.5 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HBBNXVFTRRSMCV-UHFFFAOYSA-N C=CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cc2ccccc2n(CC=C)c1=O chembl_34, spark 3.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YPWKKTODCQBDGB-UHFFFAOYSA-N C=CCN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cc2cc(C)ccc2n(CC=C)c1=O chembl_34, spark 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LQHXGFJKILNPGF-UHFFFAOYSA-N C=CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(C)ccc2n(CC=C)c1=O chembl_34, spark 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JUVMSRYWTOPDKX-UHFFFAOYSA-N C=CCN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cc2ccccc2n(CC=C)c1=O chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JPQKOFJOMMCDGV-UHFFFAOYSA-N C=CCn1c(=O)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 chembl_34, spark 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +USSCHGIXZQWPJF-UHFFFAOYSA-N C=CCn1c(=O)c(C2Nc3ccccc3NC3=C2C(=O)CCC3)cc2ccc(C)cc21 chembl_34, spark 3.5 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FFZUIIOFZMPGSS-UHFFFAOYSA-N C=CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cc2ccc(C)cc2n(CC=C)c1=O chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DVHBMCXKZKVZSJ-UHFFFAOYSA-N C=CCN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cc2ccc(Cl)cc2n(CC=C)c1=O chembl_34, spark 3.5 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VKNDRATXMUNGRY-UHFFFAOYSA-N C=CCn1c(=O)c(C2Nc3ccccc3NC3=C2C(=O)CCC3)cc2cc(C)ccc21 chembl_34, spark 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IQIXCOVSIMNUKQ-UHFFFAOYSA-N C=CCn1c(=O)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2ccc(C)cc21 chembl_34, spark 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VGQIMVNWJTZGQS-UHFFFAOYSA-N C=CCn1c(=O)c(C2Nc3ccccc3NC3=C2C(=O)CCC3)cc2ccccc21 chembl_34, spark 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AIGLCLSHOFJAAA-UHFFFAOYSA-N C=CCn1c(=O)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2ccccc21 chembl_34, spark 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XPSSWFDDTWUBDP-UHFFFAOYSA-N C=CCn1c(=O)c(C2Nc3ccccc3NC3=C2C(=O)CCC3)cc2ccc(Cl)cc21 chembl_34, spark 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FCLMAXUKXPVOSP-UHFFFAOYSA-N C=CCn1c(=O)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc2ccc(Cl)cc21 chembl_34, spark 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GPYVQHQSCFURJS-UHFFFAOYSA-N C=CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cc2ccc(Cl)cc2n(CC=C)c1=O chembl_34, spark 3.0 3.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BAKAQBPQOFFPNR-RGVLZGJSSA-N C/C(=N\Nc1nc(-c2ccc(I)cc2)cs1)c1ccccn1 chembl_34 4.0 4.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FAPMFRIEVWGVHI-SYKKHXDTSA-O C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21 chembl_34 5.0 fungi +NNVGXZSQYUAXNS-FGOPRVDBSA-O CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C[n+]3cn(C)c4nc[nH]/c(=N/O)c43)[C@H](C)CC[C@@]12C chembl_34 5.0 5.0 fungi +KEWXZNSKWNWZTN-UHFFFAOYSA-N Cc1cc(OCC(=O)NNC(=O)c2ccc(O)cc2O)cc(C)c1Cl chembl_34 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +CXBNDFGMIJMPLS-UHFFFAOYSA-N O=C(CCCCC(=O)NNC(=O)COc1ccc2ccccc2c1)NNC(=O)COc1ccc2ccccc2c1 chembl_34 4.0 [] [] [] gram-negative +RBEYGDNZDJTZAR-ZRDIBKRKSA-N COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCCCC3)c3ccccc23)cc1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +KZRUOZJPVVJKAE-ZPHCEPPYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VPTOTUDEEMCVTL-QMAXBBSQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FMKBSVASNKNSRP-NUYHXBEYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCC(=O)NCCNc2ccnc3cc(Cl)ccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XLWYEFRZKHIRQY-UQQQWYQISA-N Fc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(F)cc3)cs2)cc1 chembl_34 4.0 4.0 4.5 [] [] [] fungi +COTDDZNAGCQCKT-UQQQWYQISA-N Fc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] fungi +MKNDGBQCXRZXPL-UQQQWYQISA-N Fc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Cl)cc3)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +METJPXSHBMYQJW-UQQQWYQISA-N Clc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +UOCURHMBWLKHGX-UQQQWYQISA-N Clc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KGIQBJNWCOZKSU-UQQQWYQISA-N Fc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Br)cc3)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +ZGLKCAJDDJHIOZ-LJUMEUDFSA-N O=[N+]([O-])c1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1 chembl_34 4.0 4.0 gram-positive +ILBDFOBIVLGFBT-KYHGBAKBSA-N Fc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +OMENQPMOVYLTMM-UQQQWYQISA-N Fc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +DMOAZMLHQDVKCZ-UQQQWYQISA-N Clc1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Br)cc3)n2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AGRVXEMDEPYZPI-ULJHMMPZSA-N O=[N+]([O-])c1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34 4.0 gram-positive +KOSYYFWYVADFII-KYHGBAKBSA-N Fc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1 chembl_34 4.0 4.0 [] [] [] fungi +JWMJTYMXHZPYRA-KYHGBAKBSA-N FC(F)(F)c1cc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Cl)cc3)n2)cc(C(F)(F)F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +NIDZJGXWVLVVQE-ULJHMMPZSA-N O=[N+]([O-])c1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1 chembl_34 4.0 gram-negative +VKKYFGVFADXHEZ-QJOMJCCJSA-N O=[N+]([O-])c1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 chembl_34 4.0 gram-negative +PBTIQSMULTXJJK-KYHGBAKBSA-N FC(F)(F)c1cc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C(F)(F)F)c1 chembl_34 4.0 4.5 [] [] [] fungi +SIKCTZHXDNGVLN-KYHGBAKBSA-N FC(F)(F)c1cc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc(C(F)(F)F)c1 chembl_34 4.0 [] [] [] gram-negative +YLXVAIWRGSZWFG-OAZBTLTBSA-N FC(F)(F)c1cc(/C(Cn2cncn2)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(C(F)(F)F)c1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +XLAPQCDYYDEPHZ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)C(N)=C(C#N)C2c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 gram-positive +UTJJWJFPCVPPOT-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3C(C#N)=C(N)N(Nc4ccccc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 3.0 4.0 3.0 gram-negative +CEUKCGHHELAAER-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C3C(C#N)=C(N)N(Nc4ccccc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.5 gram-positive +XNHCPZQUHGODNF-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(Nc1ccccc1)C(N)=C(C#N)C2c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 3.0 4.0 3.0 gram-negative +ZKXUPSOXZRNNEE-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(Nc1ccc(Cl)cc1)C(N)=C(C#N)C2c1cc2ccccc2nc1Cl chembl_34, spark 3.0 3.5 3.5 fungi +CJLCUXLBKPQFIV-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3C(C#N)=C(N)N(Nc4ccc(Cl)cc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +WRMUAKMXTSXXMQ-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C3C(C#N)=C(N)N(Nc4ccc(Cl)cc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 gram-positive +NGXMBGUTPFVRJM-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(Nc1ccc(Cl)cc1)C(N)=C(C#N)C2c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 4.0 4.0 gram-positive +BINZQBBZLCOUIP-UHFFFAOYSA-N Cc1ccc(NN2C(N)=C(C#N)C(c3cc4ccccc4nc3Cl)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +QAUVEPFNEIDDJI-UHFFFAOYSA-N Cc1ccc(NN2C(N)=C(C#N)C(c3cc4cc(C)ccc4nc3Cl)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 4.0 3.0 3.0 gram-positive +CCFXOMJZGINVSB-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C3C(C#N)=C(N)N(Nc4ccc(C)cc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +SSTALOIWTOJYKG-UHFFFAOYSA-N Cc1ccc(NN2C(N)=C(C#N)C(c3cc4cc(Cl)ccc4nc3Cl)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 3.0 4.0 3.0 gram-negative +LNHOFAWCXTYPKG-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(Nc1ccc(F)cc1)C(N)=C(C#N)C2c1cc2ccccc2nc1Cl chembl_34, spark 3.0 4.0 3.0 gram-negative +IMCMEOMWNBFBPA-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3C(C#N)=C(N)N(Nc4ccc(F)cc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +FCZWIFRLTMMIPN-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C3C(C#N)=C(N)N(Nc4ccc(F)cc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.5 gram-positive +RQNXEIDCVKQRDJ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(Nc1ccc(F)cc1)C(N)=C(C#N)C2c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 gram-positive +GZCYAANKXCQBTC-UHFFFAOYSA-N COc1ccc(NN2C(N)=C(C#N)C(c3cc4ccccc4nc3Cl)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 4.0 4.0 gram-positive +PXUNUFCYIWQHKZ-UHFFFAOYSA-N COc1ccc(NN2C(N)=C(C#N)C(c3cc4cc(C)ccc4nc3Cl)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 4.0 3.5 gram-positive +SFZURCXFMQCJIA-UHFFFAOYSA-N COc1ccc(NN2C(N)=C(C#N)C(c3cc4cc(OC)ccc4nc3Cl)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +FCTMPTIVCWBPGY-UHFFFAOYSA-N COc1ccc(NN2C(N)=C(C#N)C(c3cc4cc(Cl)ccc4nc3Cl)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +LPLXRVKYWGHJAP-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(Nc1ccc(Br)cc1)C(N)=C(C#N)C2c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 gram-positive +GOPDIOJMAHFDSH-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3C(C#N)=C(N)N(Nc4ccc(Br)cc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +FCAHIRVLSZAYDA-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C3C(C#N)=C(N)N(Nc4ccc(Br)cc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +NURTVJZFUNMQJT-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(Nc1ccc(Br)cc1)C(N)=C(C#N)C2c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 gram-positive +HFQPOFKMRXPLND-MOEKMLTRSA-N CC(C)=CCC/C(C)=C/CNCCNC1C2C3CC4C5CC(C42)C1C53.Cl.Cl chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +KXOLJYLZRHRWAC-BGKWSGTRSA-N CC(C)=CCC/C(C)=C/CNCCN[C@@H]1C2C3CC4C5C3CC2C5C41.Cl.Cl chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +IUZFKESOXYUGNF-SGSDODJISA-N CC(C)=CCC/C(C)=C/CNCC(=O)N[C@]12O[C@H]3C4C5CC(C6C5C3C61)C42 chembl_34 5.0 ['Bergamotane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +YKBVVFMIYDWFSJ-IKFLXLTJSA-N CC(C)=CCC/C(C)=C/CNCCN[C@@H]1C2C3CC4C5C3C1C5[C@@H](O)C42.Cl.Cl chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +HHCDXHSTOVERKX-QESFZKTISA-N CC(C)=CCC/C(C)=C/CNCCN[C@]12O[C@H]3C4C5CC(C6C5C3C61)C42.Cl.Cl chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +FYWWGPDOGSIHKV-UVSFFEQVSA-N CC(C)=CCC/C(C)=C/CNC(=O)CN1[C@H]2C3C4CC5C6C4C2C6[C@@]1(O)C53 chembl_34 5.0 ['Cycloeudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +NUMOSVCLBLRQGU-FHQQAHRRSA-N CC(C)=CCC/C(C)=C/CNCCN1[C@H]2C3C4CC5C6C4C2C6[C@@]1(O)C53.Cl.Cl chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] acid-fast +ZIMRBTJGYFKXSQ-YDJBHICRSA-N CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl.Cl chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] acid-fast +MFGNJGTUYKIUAR-UHFFFAOYSA-N CSC1=CC(=O)C(N)=C(Cl)C1=O chembl_34 5.0 5.0 5.0 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] fungi +RYFANPGMZHDHEV-MDZDMXLPSA-N Nn1c(CS(=O)(=O)/C=C/S(=O)(=O)c2ccc(Cl)cc2)nnc1CS(=O)(=O)Nc1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FGSVUAUZBHMYRW-UHFFFAOYSA-N Nn1c(CS(=O)(=O)Nc2ccc(Cl)cc2)nnc1CS(=O)(=O)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1 chembl_34 4.5 4.0 4.5 [] [] [] fungi +OVFQJBSTATXABE-UHFFFAOYSA-N Nn1c(CS(=O)(=O)Nc2ccc(Cl)cc2)nnc1CS(=O)(=O)c1c[nH]nc1S(=O)(=O)c1ccc(Cl)cc1 chembl_34 4.5 4.5 5.0 [] [] [] fungi +UBDNTYUBJLXUNN-IFLJXUKPSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YGDVMSPWZQHNMB-ZHACJKMWSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QGKBSLZXGYTSQX-MDZDMXLPSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C(C)C)c1OC chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +YOZBLXHLSFVRNH-BQYQJAHWSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2CCC(F)(F)F)c1OC chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZISYTWICFLBNJQ-MDZDMXLPSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2CC(C)C)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GAOBUNNVJBGHRQ-VAWYXSNFSA-N CCC(CC)C1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZUYBUZQESBVOMM-OUKQBFOZSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCCC2)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NFQBNKYRVDDBSW-OUKQBFOZSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OC chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +VSZZIOPCOAPITN-OUKQBFOZSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2C)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YQJQZCMRSICFNE-OUKQBFOZSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(C)cc2)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YJNMFIWPSJEFDR-MDZDMXLPSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2cc(C)cc(C)c2)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HXJIWRHMRSGNHW-ZHACJKMWSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2cccc(F)c2)c1OC chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +CAJGDIXZEVXQBJ-FMIVXFBMSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(F)cc2)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XJTVNAYSGVYGPA-OUKQBFOZSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2Cc2ccccc2)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CPJMEGBFVOCBPI-OUKQBFOZSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2Cc2ccc(C)cc2)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YPPPJDIZMTVBDP-JLHYYAGUSA-N COc1ccc(CC2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WTJKNEKEWGRQTK-FMIVXFBMSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2Cc2ccc(OC(F)(F)F)cc2)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FKTGPVDINBVXJF-IOOSODASSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccccc1Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XRDVMIITUAGUOH-XYUXXQEKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1cccc(Cl)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PQTWUNVLNNXJSS-IOOSODASSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YCJWQSJTGFVIPX-XIERNQRLSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BDFYLLSBPLEXJK-IOOSODASSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccccc1Br chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VFWCQDHIXGIPNM-XYUXXQEKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1cccc(Br)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KQAMLXNCKNNHKK-IOOSODASSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Br)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XCOUNTQTTFIBDT-IOOSODASSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccccc1F chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VMPXAVCBBRSDQE-IOOSODASSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(F)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SNEAFDVCHXYBQH-ZKFYFQMZSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CJLBWJKAMUDMFZ-NAZSJVEXSA-N Cc1ccc(C(=O)COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DJFYTKRYRSZDMM-GEGYVFIFSA-N COc1cccc(C(=O)COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CNVJOXCAFGUFCT-TYGBLEFESA-N COc1ccccc1C(=O)COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WTZIHBVNDPHFQV-XYUXXQEKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1ccccc1Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FRDZCNJOEHUFOZ-XIERNQRLSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1cccc(Cl)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FTWWZVUCPTZNJV-XYUXXQEKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LGNZFMAMJSEOMG-LRRLVBENSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XXXHNNUJWMLJKA-XYUXXQEKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1ccccc1Br chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KWGIDSPOQSGOCN-XIERNQRLSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1cccc(Br)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JIAOIEDANVGGEI-XYUXXQEKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1ccc(Br)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HDWUGMCYPQJTIB-XYUXXQEKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1ccccc1F chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GVCDMPCVEBMNPD-XYUXXQEKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1ccc(F)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FCISUYLJVJMLQA-IOOSODASSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LFCUMIOWBVCUHB-GEGYVFIFSA-N Cc1ccc(C(=O)COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccc(O)cc4)C(=O)O)C3=O)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JUYUFIOBFBPKFN-HAMGHATCSA-N COc1cccc(C(=O)COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccc(O)cc4)C(=O)O)C3=O)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JEHJJYCMEVJFNX-JOODZBNRSA-N COc1ccccc1C(=O)COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CBXXBOMDCOTNIS-UYNKWATKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccccc1Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SXFHNOIBPJJPTL-BVAFHZQTSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1cccc(Cl)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LAKPAUVKVKCWCV-UYNKWATKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FHRFHQYGTPXHLR-TXKVDOGBSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] [] gram-positive +VRHCSOBMHIDEIC-UYNKWATKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccccc1Br chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZGQFFQGYFRRVNO-BVAFHZQTSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1cccc(Br)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MBLWAXHIHJUHLK-UYNKWATKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccc(Br)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DBEZHEVLXHBGQF-UYNKWATKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccccc1F chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IWJWSOOBJXBGRF-UYNKWATKSA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccc(F)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QAHLDPNGQJDFMQ-IGIMDHNISA-N O=C(COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DPYLHYVOXJMBDH-UYGYWOSUSA-N Cc1ccc(C(=O)COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4c[nH]c5ccccc45)C(=O)O)C3=O)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +OHHNBMLSYIUGGO-WYCPUNMWSA-N COc1cccc(C(=O)COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4c[nH]c5ccccc45)C(=O)O)C3=O)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UZGNUMOUZPQGHS-GMSRUEHWSA-N COc1ccccc1C(=O)COc1ccc(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UFEIMIBWCIJVAI-WCTLISOUSA-N O=C(O)CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KOIWFBQBFDBEJO-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NQEMLFVEDAFRDB-UHFFFAOYSA-N Cc1ccc(C2=Nn3c(Cc4ccc(S(C)(=O)=O)cc4)nnc3SC2)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +WOSQPLJBEFGQJU-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2ccc(Cl)cc2Cl)CS3)cc1 chembl_34 5.0 5.5 5.0 [] [] ['Alkaloids'] gram-negative +GPXZOADVPCOAAX-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2ccc(-c4ccccc4)cc2)CS3)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JRQUYRWVJRBRDX-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2ccc(O)c(C(N)=O)c2)CS3)cc1 chembl_34 5.5 5.0 6.0 [] [] ['Alkaloids'] fungi +KEJCYQZAXMTTRN-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4c(=O)o2)CS3)cc1 chembl_34 5.0 5.0 6.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +CFPGZXIJWBIYMX-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc(Cl)sc2S(N)(=O)=O)CS3)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CDGDMKMUFWIECA-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc(Cl)sc2Cl)CS3)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +SWACDQJMCFYGIS-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Cc2nnc3n2N=C(c2cc(Cl)cc4c2-c2ccc(Cl)cc2C4)CS3)cc1 chembl_34 5.0 5.5 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +MRBJPPPVLHAKLL-YBEQQMKWSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)NCCCN2CCCCC2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +KQXDHUJYNAXLNZ-XQSDOZFQSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34, spark 6.0 4.0 4.0 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +CCOSTIFKQMRGIZ-XVHYVJLXSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)Nc2ccccc2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +CHMBGHGLJJOOSO-VAKGXLRMSA-N CC(C)=CC(O)C/C(C)=C/CC/C(C)=C/Cc1c(C)n(O)c2ccccc2c1=O chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SRLPHDVDVZJJJW-UHFFFAOYSA-N CCCCC(O)CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +VSEJOQKILQUYJS-UHFFFAOYSA-N CCCCCCCC(O)c1cccc(CN2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 chembl_34 5.0 [] [] [] acid-fast +FWKYIIDJKXDFRJ-UHFFFAOYSA-N COc1ccc(CCNC(CO)c2cccc(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)c2)cc1 chembl_34 5.0 [] [] [] acid-fast +DCBBBEPHBJKYRZ-UHFFFAOYSA-N CCCCC(O)CN1CCC(COc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1 chembl_34 6.0 [] [] [] acid-fast +LIYJJEMYWXEXPM-UHFFFAOYSA-N CCCCCCCC(O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 chembl_34 5.0 [] [] [] acid-fast +ZKSVGOIRCKFEOX-UHFFFAOYSA-N COc1ccc(CCNCCCOCCCCOc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +GYUKWCPPCAZPIF-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1ccc(OCc2cccc(CN3CCC(N4CCCCC4)CC3)c2)cc1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XRJSIJUQVUXSLF-OWOJBTEDSA-N O=C(c1ccc(Cl)cc1)c1ccc(OC/C=C/COCCCNCCc2ccc(F)cc2)cc1Cl chembl_34 6.0 5.0 [] [] [] gram-positive +JNEMUUFPSGGSIO-UHFFFAOYSA-N C=CCN(C)CCCCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1 chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SRLPHDVDVZJJJW-QHCPKHFHSA-N CCCC[C@H](O)CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +SRLPHDVDVZJJJW-HSZRJFAPSA-N CCCC[C@@H](O)CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +BDJVKVFZTNZRFK-VWLOTQADSA-N CCCCCC[C@H](O)CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +BDJVKVFZTNZRFK-RUZDIDTESA-N CCCCCC[C@@H](O)CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +LOLZEDSJRXPDOV-SANMLTNESA-N CCCCCC[C@@H](CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1)OC(N)=O chembl_34 5.5 [] [] [] acid-fast +LOLZEDSJRXPDOV-AREMUKBSSA-N CCCCCC[C@H](CN1CCC(COc2cccc(C(=O)c3ccc(Cl)cc3)c2)CC1)OC(N)=O chembl_34 6.0 [] [] [] acid-fast +JGBMDLZJOFPUBI-WDSQAZNRSA-N CCCCCC[C@H](CN1CCC(COc2cccc(/C(=N\OC)c3ccc(Cl)cc3)c2)CC1)OC(N)=O chembl_34 6.0 [] [] [] acid-fast +VSEJOQKILQUYJS-XIFFEERXSA-N CCCCCCC[C@H](O)c1cccc(CN2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 chembl_34 5.5 [] [] [] acid-fast +VSEJOQKILQUYJS-MGBGTMOVSA-N CCCCCCC[C@@H](O)c1cccc(CN2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 chembl_34 5.5 [] [] [] acid-fast +BHIKKFCVIBCSOD-XIFFEERXSA-N CCCCCCC[C@H](OC(N)=O)c1cccc(CN2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 chembl_34 5.0 [] [] [] acid-fast +BHIKKFCVIBCSOD-MGBGTMOVSA-N CCCCCCC[C@@H](OC(N)=O)c1cccc(CN2CCC(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)CC2)c1 chembl_34 5.0 [] [] [] acid-fast +VAMSAIRJSAEDPG-TYKHBALMSA-N CCCCCCC[C@@H](O)c1cccc(CN2CCC(COc3cccc(/C(=N\OC)c4ccc(Cl)cc4)c3)CC2)c1 chembl_34 5.5 [] [] [] acid-fast +FWKYIIDJKXDFRJ-SSEXGKCCSA-N COc1ccc(CCN[C@H](CO)c2cccc(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)c2)cc1 chembl_34 5.5 [] [] [] acid-fast +FWKYIIDJKXDFRJ-PMERELPUSA-N COc1ccc(CCN[C@@H](CO)c2cccc(COc3cccc(C(=O)c4ccc(Cl)cc4)c3)c2)cc1 chembl_34 5.5 [] [] [] acid-fast +MNYSWZUJUHSRKV-UHFFFAOYSA-N CCCCC(CN1CCC(COc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1)OC(N)=O chembl_34 5.5 [] [] [] acid-fast +DCBBBEPHBJKYRZ-NRFANRHFSA-N CCCC[C@H](O)CN1CCC(COc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1 chembl_34 6.0 [] [] [] acid-fast +DCBBBEPHBJKYRZ-OAQYLSRUSA-N CCCC[C@@H](O)CN1CCC(COc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1 chembl_34 5.5 [] [] [] acid-fast +LGHNQDSOYRKIGC-QHCPKHFHSA-N CCCCCC[C@H](O)CN1CCC(COc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1 chembl_34 6.0 [] [] [] acid-fast +LGHNQDSOYRKIGC-HSZRJFAPSA-N CCCCCC[C@@H](O)CN1CCC(COc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1 chembl_34 5.0 [] [] [] acid-fast +LFVAHWUKKYEQFF-DEOSSOPVSA-N CCCCCC[C@@H](CN1CCC(COc2ccc(C(=O)c3ccc(Cl)cc3)c(Cl)c2)CC1)OC(N)=O chembl_34 6.0 [] [] [] acid-fast +VOEJKZSCBPKDQB-XWTGAQIZSA-N CCCCCC[C@@H](CN1CCC(COc2ccc(/C(=N\OC)c3ccc(Cl)cc3)c(Cl)c2)CC1)OC(N)=O chembl_34 6.0 [] [] [] acid-fast +LIYJJEMYWXEXPM-XIFFEERXSA-N CCCCCCC[C@H](O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 chembl_34 5.5 [] [] [] acid-fast +LIYJJEMYWXEXPM-MGBGTMOVSA-N CCCCCCC[C@@H](O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 chembl_34 5.5 [] [] [] acid-fast +BISRNJBNIIHHOX-XIFFEERXSA-N CCCCCCC[C@H](OC(N)=O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 chembl_34 5.5 [] [] [] acid-fast +BISRNJBNIIHHOX-MGBGTMOVSA-N CCCCCCC[C@@H](OC(N)=O)c1cccc(CN2CCC(COc3ccc(C(=O)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 chembl_34 5.0 [] [] [] acid-fast +ILAUWTIQQVQLQX-ONHWOPKRSA-N CCCCCCC[C@H](O)c1cccc(CN2CCC(COc3ccc(/C(=N\OC)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 chembl_34 5.0 [] [] [] acid-fast +ILAUWTIQQVQLQX-AHIJYKHOSA-N CCCCCCC[C@@H](O)c1cccc(CN2CCC(COc3ccc(/C(=N\OC)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 chembl_34 5.0 [] [] [] acid-fast +PBFVZISIBPPZNE-SYZWNRCCSA-N C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OOMGUJKOXVKRQJ-MNRPCKSNSA-N C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KKQKZKYDFYJKJR-NRAPTNFNSA-N C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)CN chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LHRHJRDQHAXPSQ-UHFFFAOYSA-N CCCCCc1cc(=O)c2c(CC(=O)OC)cc(O)cc2o1 chembl_34 5.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +KSXNMXZRSOPOBO-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UEQHDXPULQECAY-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VMFIJWFMUGOUHO-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(O)c(OC)c3)cc(=O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +POJFYICLFUVYDX-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(OC)c(O)c3)cc(=O)c12 chembl_34 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KYVODMYQEXRITP-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3cc(OC)cc(OC)c3)cc(=O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NOVAIHXKIYHHRG-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FYLQYEGQQUNVBX-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(C)cc3)cc(=O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KWBFPZHDQBQMKE-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(Cl)c(F)c3)cc(=O)c12 chembl_34 5.0 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AHZWJVHIOULPCU-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(Cl)cc3)cc(=O)c12 chembl_34 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KDEUPOBGSWVHOX-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc([N+](=O)[O-])cc3)cc(=O)c12 chembl_34 5.0 5.0 gram-positive +DTZCUIZQINNRNW-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LMRSBJOFWPRFJK-UHFFFAOYSA-N CCOC(=O)Cc1cc(O)cc2oc(-c3ccc(O)cc3)cc(=O)c12 chembl_34 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LJARRCSYGJEZQS-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(OC)c(OC)c3)cc(=O)c12 chembl_34 4.5 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NQALWYNJBKSOKE-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(OC)cc3)cc(=O)c12 chembl_34 5.0 4.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FQNJYXFYOCVFDM-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(N)cc3)cc(=O)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UUNUXHCIIQOAAV-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3cccc(OC)c3Cl)cc(=O)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ABRXGMGTZPPOLM-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3cc(O)ccc3O)cc(=O)c12 chembl_34 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NIUNZLAEKFEINH-UHFFFAOYSA-N O=c1cc(CS(=O)(=O)c2ccccc2)c2ccccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QAYNYYNBXZKCBT-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Cc2cc(=O)oc3ccccc23)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ORAPERWPAAMBNF-UHFFFAOYSA-N O=c1cc(CS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +TVLKJJCSLANXQN-UHFFFAOYSA-N O=c1cc(CS(=O)(=O)c2nc3ccccc3o2)c2ccccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RQZUGXMUXAMIFQ-UHFFFAOYSA-N O=c1cc(CS(=O)(=O)c2nc3ccccc3[nH]2)c2ccccc2o1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ZSGKIQNPVAKYGQ-UHFFFAOYSA-N O=c1cc(CS(=O)(=O)C2CCCCC2)c2ccccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +VVKPABTURCUYEL-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3ccccc3)cc(=O)oc2c1OC chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +YIQYRIBKFQHPQE-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1OC chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +PSHAVKHSGDOZCY-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3ccc(Cl)cc3)cc(=O)oc2c1OC chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IPYUHCXZZQHIDK-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3nc4ccccc4o3)cc(=O)oc2c1OC chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MSMQYERGVOSCLV-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3nc4ccccc4[nH]3)cc(=O)oc2c1OC chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +YXYWHHJIVCTMBB-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)C3CCCCC3)cc(=O)oc2c1OC chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +XLHSKMHINCOHCD-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3ccccc3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +VHNPMXHVVABFLR-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3ccc(C)cc3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +OKMQMRNUHXIAJB-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3ccc(Cl)cc3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +GFVFVHYLSBPIEZ-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3nc4ccccc4o3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +XXZOWVHBFNQPMD-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)c3nc4ccccc4[nH]3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ANOHVHPGSIHDRS-UHFFFAOYSA-N COc1ccc2c(CS(=O)(=O)C3CCCCC3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +JCTWLDRAXXIKDG-UHFFFAOYSA-N COC(=O)Cc1cc(O)cc2oc(-c3ccc(O)cc3O)cc(=O)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QIODLACTMHCZRD-MZLJFPOFSA-N C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@H](CO)NC1=O chembl_34 5.0 4.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WXGWEFVOPYZZTA-YWZLYKJASA-N C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O chembl_34 5.0 4.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +QFRRILLJTRHUHE-VWLOTQADSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN chembl_34 6.0 5.0 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +OQLHDYCDBVMHJV-PXLJZGITSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN chembl_34 5.5 5.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +GYFMBPHYORGLLC-OFEBPFRVSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN)C(=O)CCCN chembl_34 5.5 5.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FHCICBLFYFKWIF-MYNRGISQSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN)C(=O)CCCN)C(C)=O)C(C)=O chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +PHXJFBTTZLIVJZ-MYNRGISQSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN)C(=O)CCCN)C(C)=O)C(C)=O chembl_34 5.0 5.0 5.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WEHXHLWOWGEINY-ZDQMOETHSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN chembl_34 6.0 6.0 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +BPQALKPIEQLKJE-YWUGPAMUSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LYPSFMMOMHWITK-RVNUAWOOSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN chembl_34 5.0 5.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FJEKXAYDBYTBGZ-WXOMXMROSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)C(=O)CCCN)C(=O)CCCN)C(=O)CCCN)C(C)=O)C(C)=O chembl_34 6.0 6.0 6.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LFWJNBOZZCUHKX-TVZDEWOJSA-N CC(C)C[C@@H](CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1 chembl_34 5.0 5.5 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WFBVBBYXZBWVHN-FBDIQOPLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +RBFUHBMJPDGPAT-HULHSAFCSA-N C/C=C\C(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)[C@]21CO1 chembl_34 5.0 ['Trichothecane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +XSUVNTHNQMGPIL-LACSLYJWSA-N CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@](C)([C@@]2(C)CC1)[C@]31CO1 chembl_34 4.5 ['Trichothecane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +KSHCTKZLHCSARH-MDZDMXLPSA-N O=C(/C=C/c1ccccc1O)c1ccccc1O chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HEJGDFOMSHMVLZ-JXMROGBWSA-N O=C(/C=C/c1ccccc1O)c1ccc(Br)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GXDALQBWZGODGZ-UHFFFAOYSA-N COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SQKDBCWVGPHQAS-PLJDCMBSSA-N COC(=O)[C@@]1(O)[C@]2(Oc3cc4c(cc(OC)c5cc(C)c(O)cc54)c(C)c3O2)c2c(cc(OC)c3cc(C)c(O)cc23)[C@@]1(C)O chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SQKDBCWVGPHQAS-GVBYMILNSA-N COC(=O)[C@@]1(O)[C@@]2(Oc3cc4c(cc(OC)c5cc(C)c(O)cc54)c(C)c3O2)c2c(cc(OC)c3cc(C)c(O)cc23)[C@@]1(C)O chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OLPMWTXTIALTJI-PGGSLBAFSA-N CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +CTBZWDZNRDQPPS-SMYIFRPESA-N COC(c1ccc(O)cc1)C1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](NC(=O)C(NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)C(C)C(O)C(C)CC(C)C)C(C)C(C)C(N)=O)[C@@H](C)OC(=O)[C@@H]2CCCCN2C1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +GZKLJWGUPQBVJQ-UHFFFAOYSA-N O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SBDMZDGNPLMNDF-UHFFFAOYSA-N C=C(C#N)C(O)c1ccccc1 chembl_34 5.0 5.0 gram-positive +QMALDNNWRVBOJW-UHFFFAOYSA-N C=C(C(=O)OC)C(O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +KSSHQPCVMZULSQ-UHFFFAOYSA-N C=C(C#N)C(O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +QYEGBSLVNHSHFX-UHFFFAOYSA-N C=C(C(=O)OC)C(O)c1ccccc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +ZQZVKSQUPWEOJT-UHFFFAOYSA-N C=C(C#N)C(O)c1ccccc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +NNHUQKFCUMXZJD-UHFFFAOYSA-N C=C(C(=O)OCC)C(O)c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +JYCZGEVNRFSAQJ-UHFFFAOYSA-N C=C(C#N)C(O)c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 fungi +ZYRCQRKATSBTCI-UHFFFAOYSA-N C=C(C#N)C(O)c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 fungi +XINUPRYDLRIOMC-UHFFFAOYSA-N C=C(C(=O)OCC)C(O)c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +QGGKBLGZHRZYJT-UHFFFAOYSA-N C=C(C#N)C(O)c1ccccc1Cl chembl_34 5.0 5.0 5.0 fungi +BSRPDXCMAOIUOO-UHFFFAOYSA-N C=C(C(=O)OCC)C(O)c1ccccc1Cl chembl_34 5.0 5.0 5.0 [] [] [] fungi +AWOFTJQTKFDHCX-UHFFFAOYSA-N C=C(C#N)C(O)c1ccc(Cl)cc1Cl chembl_34 5.0 5.0 5.0 fungi +VCOVRIRJUVQYAG-UHFFFAOYSA-N C=C(C(=O)OCC)C(O)c1ccc(Cl)cc1Cl chembl_34 5.0 5.0 5.0 [] [] ['Terpenoids'] fungi +LYWCTQNSDPYAEM-UHFFFAOYSA-N C=C(C(=O)OCC)C(O)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +QWFADYMZFDPSSG-UHFFFAOYSA-N C=C(C#N)C(O)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +DDQALSNJEWPUNB-UHFFFAOYSA-N C=C(C(=O)OCC)C(O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +HEDPGLCHZDEUIN-UHFFFAOYSA-N C=C(C(=O)CC)C(O)c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Terpenoids'] fungi +VZGOKIHNKHAORQ-UHFFFAOYSA-N C=C(C(=O)OC)C(O)c1ccccc1 chembl_34 5.0 5.0 [] [] [] gram-positive +RNDJOQBIKYHSBZ-UHFFFAOYSA-N C=C(C#N)C(O)c1ccccc1OC chembl_34 5.0 5.0 fungi +QOZCPFVDPFSTDT-UHFFFAOYSA-N C=C(C(=O)OCC)C(O)c1ccccc1OC chembl_34 5.0 5.0 [] [] [] fungi +YAZSBRQTAHVVGE-UHFFFAOYSA-N Nc1ccccc1S(N)(=O)=O chembl_34 3.0 [] [] [] fungi +FDDDEECHVMSUSB-UHFFFAOYSA-N Nc1ccc(S(N)(=O)=O)cc1 chembl_34, spark 4.0 4.5 4.0 [] [] [] gram-negative +LMYRWZFENFIFIT-UHFFFAOYSA-N Cc1ccc(S(N)(=O)=O)cc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +TYMRLRRVMHJFTF-UHFFFAOYSA-N NCc1ccc(S(N)(=O)=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FXNSVEQMUYPYJS-UHFFFAOYSA-N NCCc1ccc(S(N)(=O)=O)cc1 chembl_34 3.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +IHJCXVZDYSXXFT-UHFFFAOYSA-N Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O chembl_34 3.0 [] [] ['Polyketides'] fungi +KHBQMWCZKVMBLN-UHFFFAOYSA-N NS(=O)(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +STYQHICBPYRHQK-UHFFFAOYSA-N NS(=O)(=O)c1ccc(Br)cc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +BZKPWHYZMXOIDC-UHFFFAOYSA-N CC(=O)Nc1nnc(S(N)(=O)=O)s1 chembl_34 6.0 3.0 [] [] ['Alkaloids'] gram-positive +UCAGLBKTLXCODC-UHFFFAOYSA-N NS(=O)(=O)c1ccc(C(=O)O)cc1 chembl_34 3.0 ['Aminoacids', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)', 'Small peptides'] ['Shikimates and Phenylpropanoids'] fungi +KRVABEGPNKGLOT-UHFFFAOYSA-N Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O chembl_34 3.0 [] [] ['Alkaloids'] fungi +GJQPMPFPNINLKP-UHFFFAOYSA-N NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +ZFHAWZASDIKRQC-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YVSQNVKVUNPWMT-UHFFFAOYSA-N O=C(NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CREUZVYZYYDCBW-UHFFFAOYSA-N CC(=O)NS(=O)(=O)c1ccc(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DRNHASYHHVRKJL-UHFFFAOYSA-N CC(=O)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +USBQCDRQLILATC-UHFFFAOYSA-N O=C(NS(=O)(=O)c1ccc(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)cc1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DYHZGNPRHYADBW-UHFFFAOYSA-N O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +TUWXECAPCXUIMB-UHFFFAOYSA-N Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)cc2)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PEUOVZJHXUFQFP-UHFFFAOYSA-N O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HBWQACQWXWNBIX-UHFFFAOYSA-N Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)cc2)no1 chembl_34 4.0 [] [] [] acid-fast +ZXJIJAAKUBXVPM-UHFFFAOYSA-N Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)cc2)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +REQJXAOGRVFVOY-UHFFFAOYSA-N COc1ncnc(NS(=O)(=O)c2ccc(N3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)cc2)c1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UEJJHQNACJXSKW-UHFFFAOYSA-N O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +PBCZLFBEBARBBI-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +ASWVTGNCAZCNNR-UHFFFAOYSA-N Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 chembl_34, spark 6.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QPPBRPIAZZHUNT-UHFFFAOYSA-N Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 chembl_34, spark 6.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PJSFRIWCGOHTNF-UHFFFAOYSA-N COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NHUFVYZTDGTQCL-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(-c2ccc(F)cc2)o1 chembl_34, spark 5.0 5.0 gram-positive +ZQWSUWFHMMROGJ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(-c2ccc(Cl)cc2)o1 chembl_34, spark 5.0 5.0 gram-positive +AFVPDPMVFSQBRI-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(-c2ccc(Br)cc2)o1 chembl_34, spark 4.5 5.0 gram-negative +QNPCICNURAFUQC-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2-c2ccccc2S(=O)(=O)N3)cc1 chembl_34 4.5 gram-positive +DRIYUTQUFGEKEA-UHFFFAOYSA-N O=C(c1ccc(O)cc1)c1nccc2c1[nH]c1ccc(Br)cc12 chembl_34 5.0 4.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RVFSIJWZHTVFJY-UHFFFAOYSA-N O=C(c1ccc(O)c(Br)c1)c1nccc2c1[nH]c1ccccc12 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LDRUYDYVJKQZJS-UHFFFAOYSA-N O=C(c1cc(Br)c(O)c(Br)c1)c1nccc2c1[nH]c1ccccc12 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JIBBXIBLZPCSSH-UHFFFAOYSA-N O=C(c1cc(Br)c(O)c(Br)c1)c1nccc2c1[nH]c1cc(Br)ccc12 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SZIZWNHEMQHJAW-UHFFFAOYSA-N Oc1ccc(C(O)c2nccc3c2[nH]c2ccccc23)cc1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SYELWJGGJBFZFS-UHFFFAOYSA-N Oc1ccc(C(O)c2nccc3c2[nH]c2ccc(Br)cc23)cc1Br chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FYVBQTRGGYNHNP-UHFFFAOYSA-N Oc1c(Br)cc(C(O)c2nccc3c2[nH]c2ccccc23)cc1Br chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AUGUEGFHBNYNML-UHFFFAOYSA-N Oc1c(Br)cc(C(O)c2nccc3c2[nH]c2ccc(Br)cc23)cc1Br chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FUINDJPWTVFMGF-UHFFFAOYSA-N OC(c1ccccc1)c1nccc2c1[nH]c1ccc(Br)cc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PXTGNSRKDWOIKH-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(-c2cccc(Br)c2)o1 chembl_34, spark 5.0 5.0 gram-positive +DMBSPRUBOOTZEL-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 chembl_34, spark 5.0 5.0 gram-positive +JWHYILPAHBEDGC-UHFFFAOYSA-N COc1cccc(-c2nnc(Cn3c([N+](=O)[O-])cnc3C)o2)c1 chembl_34, spark 5.0 5.0 gram-positive +WKPLNXKKJYGTNU-UHFFFAOYSA-N COc1ccccc1-c1nnc(Cn2c([N+](=O)[O-])cnc2C)o1 chembl_34, spark 6.0 6.0 gram-positive +SRWKGWWLSRAZMA-UHFFFAOYSA-N Cc1ccccc1-c1nnc(Cn2c([N+](=O)[O-])cnc2C)o1 chembl_34, spark 5.5 6.0 gram-negative +YPLRQDRTDYQRHH-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(Cc2ccc(F)cc2)o1 chembl_34, spark 4.5 5.0 gram-negative +QCRCRCGKQGQSCJ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(Cc2ccc(Cl)cc2)o1 chembl_34, spark 4.5 4.25 gram-positive +KMDQJUYVPNMIAV-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(Cc2ccc(Br)cc2)o1 chembl_34, spark 4.0 4.25 gram-negative +OWDZCEIHNBUFBH-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(Cc2cccc(Br)c2)o1 chembl_34, spark 4.5 5.0 gram-negative +POJKJOZZBDKFOL-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1 chembl_34, spark 4.5 5.0 gram-negative +SOCCYHWRHWJODI-UHFFFAOYSA-N COc1cccc(Cc2nnc(Cn3c([N+](=O)[O-])cnc3C)o2)c1 chembl_34, spark 4.5 5.0 gram-negative +OULLNRUNEBWLRB-UHFFFAOYSA-N COc1ccccc1Cc1nnc(Cn2c([N+](=O)[O-])cnc2C)o1 chembl_34, spark 5.5 4.75 gram-positive +HHZWAXBTJZSVEW-UHFFFAOYSA-N Cc1ccccc1Cc1nnc(Cn2c([N+](=O)[O-])cnc2C)o1 chembl_34, spark 4.5 5.0 gram-negative +OQVSAKUFJLVWSE-UHFFFAOYSA-N Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PIOWXTBDYSINRX-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccccc3)C2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PDKCYRNHCFIOAB-UHFFFAOYSA-N Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccco3)C2)cc1 chembl_34, spark 5.5 5.75 [] [] ['Alkaloids'] gram-negative +BISDCCJIOMSJNZ-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2ccco2)=N1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VFARRDOBEWNGCZ-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccco2)=N1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VQMOMANBOYWVOH-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccco2)=N1 chembl_34, spark 6.0 5.75 [] [] ['Alkaloids'] gram-positive +LVRNKMHZTHRSCT-UHFFFAOYSA-N COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccs3)C2)cc1 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +NGPMIMARODMZJV-UHFFFAOYSA-N Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccs3)C2)cc1 chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +NFHFULBHNAECEJ-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2cccs2)=N1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MPPRAEPXOVYXRA-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2cccs2)=N1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ASGFFBMAPPBLJN-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)CC3c3ccco3)n2)cc1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +YOSNSELQJOQEEY-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3ccco3)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GVQIBBZBIIFTLM-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(F)cc4)CC3c3ccco3)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FGFGYTACVSWPMK-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccco3)C2)cc1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PXKCOBDPSCOXKR-UHFFFAOYSA-N Clc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccco3)C2)cc1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MKKMVELRYAUHCG-UHFFFAOYSA-N Brc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccco3)C2)cc1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YCESAFNTSPJGHO-UHFFFAOYSA-N Fc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccco3)C2)cc1 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +XBOXPAXQGRWLRK-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc(OC)cc4)cs3)C(c3cccs3)C2)cc1 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +DMDDNNYSKXIFCO-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(C)cc4)CC3c3cccs3)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AHRDPEIMRCSWQH-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(Cl)c(Cl)c4)CC3c3cccs3)n2)cc1 chembl_34, spark 4.5 4.25 [] [] ['Alkaloids'] gram-positive +QGUAWBFGVSVDOJ-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3c3cccs3)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HNFFFHDRLZCPFJ-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(F)cc4)CC3c3cccs3)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KBCWSCLHEIXDFZ-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3cccs3)C2)cc1 chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +NGHWEHQGOVYTRH-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3cccs3)C2)cc1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VYJNAKHXYCNCGK-UHFFFAOYSA-N Clc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3cccs3)C2)cc1Cl chembl_34, spark 5.0 4.25 [] [] ['Alkaloids'] gram-positive +VQIDINOBKRVYSR-UHFFFAOYSA-N Brc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3cccs3)C2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JLRMAEDIMRDUAS-UHFFFAOYSA-N Fc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3cccs3)C2)cc1 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +XIGFRXVOTOLUQJ-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)CC2c2cccs2)=N1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OTUKHONHZNOYJH-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(Cl)c(Cl)c4)CC3c3ccco3)n2)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +HPICSHHNSXAJNI-HZMBPMFUSA-N CCOC(=O)C1=CC[C@H]2C(=O)c3ccccc3O[C@H]12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DMIKYSWFHISWGS-XPTSAGLGSA-N CCOC(=O)C1=CC[C@H]2C(=O)c3cc(Cl)ccc3O[C@H]12 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +BITOEBDIGMDKFI-ZANVPECISA-N CCOC(=O)C1=CC[C@H]2C(=O)c3cccc(Cl)c3O[C@H]12 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +NCRYEPWNXPETGM-XPTSAGLGSA-N CCOC(=O)C1=CC[C@H]2C(=O)c3cc(Br)ccc3O[C@H]12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PUPSRHYXRLXQCO-HZMBPMFUSA-N CCOC(=O)C1=CC[C@H]2C(=O)c3ccc(Br)cc3O[C@H]12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YGOPXCFYUHPKRC-HZMBPMFUSA-N CCOC(=O)C1=CC[C@H]2C(=O)c3ccc(Cl)cc3O[C@H]12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BLFLMBGSGJHTBU-HZMBPMFUSA-N CCOC(=O)C1=CC[C@H]2C(=O)c3ccc(F)cc3O[C@H]12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZPJAPSPQRFEUSG-WJWGPLDTSA-N CCOC(=O)C1=CC[C@H]2C(=O)c3cc(F)c(Cl)cc3O[C@H]12 chembl_34 4.5 [] [] ['Terpenoids'] fungi +LYNZUUOHHUYINP-XPTSAGLGSA-N CCOC(=O)C1=CC[C@H]2C(=O)c3cc(F)ccc3O[C@H]12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] fungi +SQJONFLQEILMIA-AHGKDDGMSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5CCCN5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SQJONFLQEILMIA-XFBWXQFPSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@H]5CCCN5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IXMIZHVJXGKPJI-HMFHYXQTSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5CCCN5C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 8.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IXMIZHVJXGKPJI-NYQSBSFFSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@H]5CCCN5C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QBQAKCCKXHPENP-NJAMFXJKSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5C[C@H](F)CN5C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 5.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QBQAKCCKXHPENP-NKCYJPLGSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5C[C@@H](F)CN5C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HDCBZLBUDXDVHO-OAHAOFKGSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5CCCCN5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NFEIUKAEVZXXHF-CQBHUNIESA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5CCCCN5C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HDCBZLBUDXDVHO-PVKDEYDUSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@H]5CCCCN5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RYPUYSASOZTQMC-HKLLHXLCSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5CCN5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NDMAQIXNZAOOHN-OEVKSGEJSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5CCN5C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 8.0 8.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GCDFCAJOHQAHAS-UZEMMFJPSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NS(C)(=O)=O)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 6.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HCYKNTKMQBPGGY-BKQXXSFTSA-N CNC(=O)Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 6.0 5.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OZPFHOIBZSLIOA-DQNUIZSNSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(Nc5ccncn5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AJZGNTAFSJYOJP-KYIIBYDESA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NCCNC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AHVKZNGGXUOCGW-IRDJJEOVSA-N CN(C)c1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BSPZBJCNZXGTOG-BTSKNVCISA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(CNCC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SQYLTQVZEBFMMP-AYYJOUFOSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(N)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WUPFFGNZEXEDMW-CQBHUNIESA-N CCN1CCC[C@H]1C(=O)Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 8.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HSDAIJBJIDPENJ-RVRCZWQHSA-N CC(C)N1CCC[C@H]1C(=O)Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 6.0 5.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JQFUAMILMGQLBW-RHXLWHNRSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NS(=O)(=O)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UTJNNVOVAAEOOS-ITMRBWJXSA-N CCCNc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RYOMUQDKYIAGFZ-MYBPOOMBSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(CNC(=O)CNC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZZQGSMUKHZYENU-STQWUWILSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YKHTVAYIKRGQBU-RSOPFNNPSA-N CN(C)c1ccc(C(=O)Nc2cc(F)c3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1 chembl_34, spark 7.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DZUZPMKNLUFMSB-FEBLPKDSSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)c5cccs5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LYIIWVYIGZSTRZ-KYIIBYDESA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)c5cccnc5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +COUDUTBGRGXVQN-SYVWHHCJSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)[C@@H]5CC(F)(F)CN5C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VZHQRJHTDPMZKE-QWIKYHFJSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)c5cccn5C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HIHXIYCGATYOSK-QWIKYHFJSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)c5ccccn5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GLBWLYQKYWYXPB-FEBLPKDSSA-N Cc1cc(C(=O)Nc2cc(F)c3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)no1 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AMBALAMBQIWRGN-FEBLPKDSSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)c5ccn(C)n5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QTKGEJMMHAMKQM-WCGRCIOUSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)c5nccs5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NMKAHGAUGWCJTQ-DQNUIZSNSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NS(=O)(=O)c5cccs5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BYHYCJPERCXFFX-CQYRGEEPSA-N CC(C)CCNc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XBDISNNAGZELOS-RZAIWHCSSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NCC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NFQOOAKKWYUFBM-BNGSXAQQSA-N CN(C)c1ccccc1C(=O)Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34, spark 7.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MXYRYWZKEDUPND-MYBPOOMBSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(NC(=O)c5cccc(C(F)(F)F)c5)cc(F)c4C[C@H]3C[C@@H]12 chembl_34, spark 7.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LEKWMCJOUUWIJS-QVZWOXLBSA-N COc1cccc(C(=O)Nc2cc(F)c3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1 chembl_34, spark 7.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +TYZAKKQIQATCHA-RSOPFNNPSA-N CN(C)c1cccc(C(=O)Nc2cc(F)c3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1 chembl_34, spark 7.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XSIOYMPKABDPHL-ZMKCNVBSSA-N COc1ccc(CN[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]6C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c6cc(O)cc(O)c6-c6cc4ccc6O)[C@H](O)c4ccc(c(Cl)c4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)cc1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TZHUHVRGTZKXMD-QYJFNJJMSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(F)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IIRHATSTHHRLHC-QYJFNJJMSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(Cl)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DOSCWFUJPZEDAH-QYJFNJJMSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(Br)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IWEKSUPVZNIKAM-KAHQXXESSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cc4ccccc4o3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MLEQWLJTIFTOFJ-UXDSYUNUSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccco3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GZZAKPCXCOGPKG-UXDSYUNUSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccs3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GWPDPENPMJRWBO-HTWMKDBCSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc4ccccc4c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HNDZEABGCDJRPT-SXQOLBSPSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3c4ccccc4cc4ccccc34)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FPACUKMWPPRPKV-DQHTVLEQSA-N CCCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YWFHJNKQWYAVHH-CCVNCDIHSA-N CCCCCCCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QCIDQBYWDVPORN-SJCUDBFCSA-N CCCCCCCCCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DFIUWQFXMPEGBE-MROURBTESA-N CC(C)=CCC/C(C)=C/CN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JDFQLPHIWMVFHC-YWQJZCLOSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCCC(C)CC(C)(C)C)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IIAZTVUEESMIPP-HEDSWRFQSA-N CC(C)CCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DXKAARCLYWQBAW-OXYAXONZSA-N CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCC3CCCCC3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QERYJBQNCJZKRA-NXNCHCDQSA-N CCC(CC)CN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SHYXPVCFHAJFHT-YBFXNURJSA-N O=C(N/N=C/c1ccccc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 5.0 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QXRSAFGUGKYGRR-IAGOWNOFSA-N O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 6.0 6.0 4.0 6.0 [] [] ['Alkaloids'] gram-positive +BUMSLBUHOUABPZ-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 6.0 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +PQTVEBFPTXVCRX-RGVLZGJSSA-N COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 chembl_34, spark 7.0 8.0 4.0 6.0 [] [] ['Alkaloids'] gram-negative +RUJONKBTVIARGF-QZTJIDSGSA-N COc1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 chembl_34, spark 9.0 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +WYIZNRFTMAPZJL-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 chembl_34, spark 6.0 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +NKECWCMPZSQSAV-SRZZPIQSSA-N COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1OC chembl_34, spark 7.0 5.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +XOEGUIYLTQDNMI-RTBURBONSA-N COc1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1OC chembl_34, spark 7.0 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +JHZWCPYNCIZZIX-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1OC chembl_34, spark 7.0 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +UYXBXGJVSALMSV-KEBDBYFISA-N COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)ccc1O chembl_34, spark 7.0 8.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +HFIHQRCBUNDUCK-QZTJIDSGSA-N COc1cc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)ccc1O chembl_34, spark 7.0 8.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +NQBGMMCRYLLKKS-UHFFFAOYSA-N COc1cc(C2SCC(=O)N2NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)ccc1O chembl_34, spark 7.0 7.0 5.5 6.0 [] [] ['Alkaloids'] gram-positive +BCFQJUSADPSLMY-VXLYETTFSA-N O=C(N/N=C/c1ccccc1O)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 6.0 8.0 4.5 6.0 [] [] ['Alkaloids'] gram-negative +SKHOKHRJXNPFEA-IAGOWNOFSA-N O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1O)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 7.0 8.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +VXMOKIJGRWEYNQ-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1O)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 7.0 8.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +GYLZDIIRXWTRLO-VXLYETTFSA-N O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 6.0 8.0 4.0 6.0 [] [] ['Alkaloids'] gram-negative +IPPHUFJPDBYWNA-IAGOWNOFSA-N O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccc(O)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 7.0 8.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +OAVOUMFQFJTMEW-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccc(O)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 7.0 8.0 5.5 6.0 [] [] ['Alkaloids'] gram-negative +KYAAGZAQQZTYPP-VXLYETTFSA-N O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 5.0 5.0 5.0 fungi +BKIAHOHWCYRVEL-IAGOWNOFSA-N O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1[N+](=O)[O-])c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 5.0 6.0 4.0 6.0 gram-negative +IMEIDOSSDXQVGU-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1[N+](=O)[O-])c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 6.0 7.0 4.5 5.0 gram-negative +NTOVKZATLVYZQC-VXLYETTFSA-N O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 6.0 7.0 5.0 gram-negative +MFJWBRQAZCKWNM-IAGOWNOFSA-N O=C(NN1C(=O)[C@H](Cl)[C@H]1c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 6.0 6.0 4.0 6.0 gram-positive +RYNYTHPTWIAVTQ-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 5.0 6.0 4.0 6.0 gram-negative +YXHSLGCSOSVDGT-KEBDBYFISA-N O=C(N/N=C/c1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 7.0 8.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NQJNENTVYKYSMM-IAGOWNOFSA-N O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 7.0 8.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +BSADIEYFXYIFGY-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 8.0 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +HWTOLCZNMSJLMI-KEBDBYFISA-N O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 7.0 8.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NBGOKASADIFJMN-IAGOWNOFSA-N O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 7.0 8.0 5.0 6.0 [] [] [] gram-negative +GJGIICYVPPWLQZ-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 chembl_34, spark 7.0 8.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +AXOOIMLVFMSPEH-UHFFFAOYSA-N COc1ccc2c(c1)-c1nc(N/C=N\O)sc1CC2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SFHXVDRBOBSGAF-UHFFFAOYSA-N O/N=C\Nc1nc2c(s1)CCc1ccccc1-2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WNPVJTKSMNWZSM-UHFFFAOYSA-N O/N=C\Nc1nc2c(s1)COc1cc3c(cc1-2)OCO3 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UIYCKDWZKDNFHG-UHFFFAOYSA-N COc1ccc2c(c1)Cc1sc(N/C=N\O)nc1-2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JGHBVCZUSSQSRL-UHFFFAOYSA-N COc1ccc(-c2csc(N/C=N\O)n2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PSMABVOYZJWFBV-UHFFFAOYSA-N O=C1C(Br)=C(Br)C(=O)c2ccccc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +UMRMEUOEFMNZRM-SWQIVCBNSA-N CO[C@@H](C(=O)NCCOc1c(C)cc(C)cc1C)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C chembl_34 5.0 [] [] [] acid-fast +YMLVJZKBGQLCCC-UHFFFAOYSA-N C=C1C(=O)Oc2cc(OC)ccc2C1CCCC chembl_34 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +XNUFRXMUCBXNGU-UHFFFAOYSA-N C=C1C(=O)Oc2ccc3ccccc3c2C1CCCC chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KUELVNYNCXPWIN-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OOUUUOFIWJPZEZ-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cn1 chembl_34 4.0 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +FNYUREGOFLBMBQ-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(N3CCNCC3)nc(N3CCNCC3)n2)cn1 chembl_34 4.0 4.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LFDDARDUTLUASY-UHFFFAOYSA-N CN1CCN(c2nc(Nc3ccc(C#N)nc3)nc(N3CCN(C)CC3)n2)CC1.Cl chembl_34 5.0 5.0 4.0 gram-positive +ODJGCXFOHRCVLS-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cn1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +MFAQFPKCKAXVSG-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(NC3CCCCC3)nc(NC3CCCCC3)n2)cn1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +YWOGNSLIDCJZSA-UHFFFAOYSA-N COCCNc1nc(NCCOC)nc(Nc2ccc(C#N)nc2)n1.Cl chembl_34 5.0 5.0 5.0 fungi +WUXFUGKBWBNQHD-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(NC3CCCC3)nc(NC3CCCC3)n2)cn1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +WKJLIVZDNLSFGO-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(Nc3cc[nH]n3)nc(Nc3cc[nH]n3)n2)cn1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HTCVIMKKDJIXJQ-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(NCCN3CCOCC3)nc(NCCN3CCOCC3)n2)cn1 chembl_34 4.5 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +SRWNKEANXJILAW-UHFFFAOYSA-N CC(=O)N1CCN(c2nc(Nc3ccc(C#N)nc3)nc(N3CCN(C(C)=O)CC3)n2)CC1.Cl chembl_34 4.0 4.0 4.5 fungi +KOLISARPNPLCGE-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(N3CCN(C(=O)c4ccccc4)CC3)nc(N3CCN(C(=O)c4ccccc4)CC3)n2)cn1 chembl_34 5.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SBDOTPKTIWKUOA-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc(N3CCN(c4ccccc4)CC3)n2)cn1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +CBQANOWPVFBGDV-UHFFFAOYSA-N CN(C)CCNc1nc(NCCN(C)C)nc(Nc2ccc(C#N)nc2)n1.Cl chembl_34 5.0 5.0 5.0 fungi +SUJFJFJSZSWFJX-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(NCc3ccco3)nc(NCc3ccco3)n2)cn1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NUZYJGALCMJKDS-UHFFFAOYSA-N COc1cccc(Nc2nc(Nc3ccc(C#N)nc3)nc(Nc3cccc(OC)c3)n2)c1.Cl chembl_34 5.0 5.0 5.0 fungi +BBTMILTUJGEXAU-UHFFFAOYSA-N Cl.N#Cc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cn1 chembl_34 5.0 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +STQVQYBJTGAQMW-UHFFFAOYSA-N Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C#N)nc3)n2)cc1.Cl chembl_34 5.0 5.0 4.5 gram-positive +YULUCECVQOCQFQ-UHFFFAOYSA-N NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MHTDMEGYNWXUEJ-UHFFFAOYSA-N NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)Nc2ccccc2S3)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RYNDICVRLAUBFO-UHFFFAOYSA-N NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)oc2ccccc23)cc1 chembl_34 5.0 [] [] [] gram-positive +SYGFNXGOOYJBGO-UHFFFAOYSA-N NCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SPVLUERLPVVWIR-UHFFFAOYSA-N NCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 chembl_34 5.0 [] [] [] gram-positive +GSGHWUOAHVNBQT-UHFFFAOYSA-N NCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)Nc2ccccc2S3)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XUVXZOIYCNUTAR-UHFFFAOYSA-N NCCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)oc2ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ADNFGSAOZGWBEK-AREMUKBSSA-N NCCCC[C@@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ORKJNTNAFRWXET-HXUWFJFHSA-N NCCCC[C@@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)Nc2ccccc2S3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OYCHJCLVGXOSOL-DEOSSOPVSA-N NCCCC[C@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ADNFGSAOZGWBEK-SANMLTNESA-N NCCCC[C@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ORKJNTNAFRWXET-FQEVSTJZSA-N NCCCC[C@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)Nc2ccccc2S3)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +KFRALURJXUBCFA-UHFFFAOYSA-N NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SHGXCCXQSBQHLD-UHFFFAOYSA-N Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(NS(N)(=O)=O)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PDMXFXOCKAPJBW-UHFFFAOYSA-N NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccccc3)cc2)cc1 chembl_34 6.0 [] [] [] gram-positive +VCFSDOYOXSTRGU-UHFFFAOYSA-N Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(NS(N)(=O)=O)cc3)cc2)cc1 chembl_34 6.0 [] [] [] gram-positive +LHJOIYPZGQOMFN-UHFFFAOYSA-N NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Br)cc3)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SHFRIBCICOIRJY-UHFFFAOYSA-N NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1 chembl_34 6.0 [] [] [] gram-positive +HRCFAVSHTQNTTR-UHFFFAOYSA-N NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2c3ccccc3cc3ccccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MWYUCSSFQAEGLX-UHFFFAOYSA-N NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3cc4ccccc4cc3c2)cc1 chembl_34 5.0 [] [] [] gram-positive +MGFIEEWTLUFGHD-GUBZILKMSA-N C#CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 chembl_34 5.0 [] [] [] gram-positive +ZBHNDARKCKTDLK-CIUDSAMLSA-N CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +IIJVIXAPMAVAEE-UHFFFAOYSA-N Cc1[nH]nc2c1C(c1c(F)c(F)c(F)c(F)c1F)C(C#N)=C(N)O2 chembl_34 6.0 6.0 gram-positive +DQOPBBDEGXOTAG-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2 chembl_34 6.0 6.0 gram-positive +ZTPVKVQMUVOARA-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cccc(Oc3nc(Cl)c(Cl)cc3Cl)c1)C(C#N)=C(N)O2 chembl_34 6.0 6.0 gram-positive +FKWZLLLVEOKDHW-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cccc(Oc3ccccc3)c1)C(C#N)=C(N)O2 chembl_34 6.0 6.0 gram-positive +FJZAWDVHTSZEAA-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 chembl_34 6.0 6.0 gram-positive +STYXRTWKLDCENZ-UHFFFAOYSA-N Cc1[nH]nc2c1C(c1cccc(Oc3nc(Cl)c(Cl)cc3Cl)c1)C(C#N)=C(N)O2 chembl_34 6.0 6.0 gram-positive +DBSZVZLOORWPGR-UHFFFAOYSA-N CC1=NN=C2OC(N)=C(C#N)C(c3ccc(Oc4nc(Cl)c(Cl)cc4Cl)cc3)C12 chembl_34 6.0 6.0 gram-positive +VIRJJLWLDNHMPB-UHFFFAOYSA-N Cc1n[nH]c2c1C(c1cccs1)C(C#N)=C(N)O2 chembl_34 6.0 6.0 gram-positive +OLEMTCVBUUZJJE-HSEKAFJLSA-N C=C1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)OC)C[C@@H](O)C[C@@]4(C)[C@@H]2CC[C@H]1C3 chembl_34 4.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RIZUAODWKFVFDS-HDASRLSZSA-N C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)/C=C/C=C(C)C)[C@H]1CC(=O)O chembl_34 4.0 ['Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +REXDMQBQSPHJGX-UHFFFAOYSA-N Cc1ccc(C(O)(CNC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)Cn2cncn2)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +IISOACQVUJOQQI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NCC(O)(Cn4cncn4)c4ccc(Cl)c(Cl)c4)C3)c(F)cc2c1=O chembl_34 6.0 6.0 6.5 [] [] ['Alkaloids'] fungi +PQFDGMFYHVYEOD-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NCC(O)(Cn4cncn4)c4ccc(F)cc4F)C3)c(F)cc2c1=O chembl_34 6.0 6.0 6.5 [] [] ['Alkaloids'] fungi +NDRRMCHQANHOKM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NCC(O)(Cn4cncn4)c4ccc(F)c(F)c4)C3)c(F)cc2c1=O chembl_34 6.0 6.0 6.5 [] [] ['Alkaloids'] fungi +JFVJHFHNKNJQPT-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NCC(O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O chembl_34 6.0 6.0 6.5 [] [] ['Alkaloids'] fungi +DXWSNYSAXPWZCT-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NCC(O)(Cn4cncn4)c4ccc(Cl)cc4Cl)C3)c(F)cc2c1=O chembl_34 5.0 6.0 5.5 [] [] ['Alkaloids'] gram-negative +ULQBSSLZQVQNLP-OMLIHUISSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@@H]4CC[C@@H](C(=O)O)C[C@H]4CCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OYOSFQXAIFAEDA-UPCWENSWSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@](CCCCC(=O)O)(C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QXKYQNBAWZTLHE-NMLYHDBGSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(CCCCCCC(=O)O)C(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KAQCPRUKZNPOSS-BYINXKDBSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(CCC(=O)O)C(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BTUDQQBMMOIDSJ-ZAGSQPDFSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)OCCC(CCCCC(=O)O)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WASVWNYMDJUTHZ-SYIPSZCESA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)OCC(CCCCC(=O)O)CC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VRJPOMXDMBAANF-SJFVYHFWSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)OC(CCCCC(=O)O)CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YPAMBQJBXXBJLL-TZPVPWOJSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)OC4CC(C(=O)O)C4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WCMAJQXFDKPLQF-GVZQPDLBSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)OCC4CC4C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AXDLUWYMFQAHCX-ZMXUFCEQSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCOCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DDOGPHOARAZDPW-CIODQDFASA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CC(CC(=O)O)OC)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +APBNGWRJAOLPOT-BRTKGTGZSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(C/C=C/C(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JHALBPALZHBKCV-LPNFFWDYSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)OCc4ccc(C(=O)O)cn4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NBVJGQFSFLFGEK-XLMNBSCYSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GLIGXKUWIIXZQB-LNGVNYSOSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GNLYKLDXQZHYTR-LMOGNUDZSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SNTIJVHGDUZXQP-ZMXUFCEQSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MMIJEWRBYHLAQC-IJQJHVSESA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(=O)O)C(=O)OCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZNOAKDPLTCLCEI-DTPHNDHCSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(=O)O)C(=O)c4ccc(C(=O)O)cn4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VOUZOYXEWOOUCK-ULOWTQQZSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)N4C[C@H](CCC(=O)O)C[C@H](CCC(=O)O)C4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MEJYJMNHFDLGLC-LMOGNUDZSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SHXKEPDTGTYRIA-CEWTXMMPSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)NCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 4.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KAKUWYQQQZVVAB-LMOGNUDZSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JUKHQTAPTXVVQN-HLJYBTFCSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)C[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DQHHVCRUWHKMFO-UFHOXVDISA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)[C@H]4CC[C@H]4C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 4.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SHOVVHNMLYSZSJ-DQNSDZAESA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(=O)O)C(=O)CCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CPISKGILQRCNFT-JRPLPTHESA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CC[C@@H](CC(=O)O)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CPISKGILQRCNFT-ONOAMQDHSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CC[C@H](CC(=O)O)C(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GFTBENGBVRSFQN-UPCWENSWSA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@]4(CCCCC(=O)O)CC[C@@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FTLQCNUWCUFEAS-GKVCUUQASA-N CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(C)C(=O)CCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZZPWOFUTQRYCKE-HEIRFPAOSA-N CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@@H](C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O)[C@H](NC(=O)c6[nH]c(Cl)cc6Cl)[C@@H](C)O5)[C@@H](C)CC[C@@H]42)CCCC/C=C/[C@@]3(C)C=C1C(=O)O chembl_34 6.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZBGQPVWPNWNFAG-KRGFMLMKSA-N CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@@H](C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O)[C@H](NC(=O)c6[nH]c(Cl)c(Cl)c6Cl)[C@@H](C)O5)[C@@H](C)CC[C@@H]42)CCCC/C=C/[C@@]3(C)C=C1C(=O)O chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QZQXJOUQOTTXFH-YWLUOJEHSA-N CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@@H](C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O)[C@H](NC(=O)c6[nH]ccc6Br)[C@@H](C)O5)[C@@H](C)CC[C@@H]42)CCCC/C=C/[C@@]3(C)C=C1C(=O)O chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KOIIPVLVZPNZIH-YAUBQOAQSA-N CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@@H](C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O)[C@H](NC(=O)c6[nH]cc(Br)c6Br)[C@@H](C)O5)[C@@H](C)CC[C@@H]42)CCCC/C=C/[C@@]3(C)C=C1C(=O)O chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OZOVQXJIZUQCKN-QFIPXVFZSA-N COc1c(Br)cc(C[C@@H](C(=O)NCCc2cc(Br)c(OCCCN(C)C)c(Br)c2)N(C)C)cc1Br chembl_34 1.0 1.0 1.0 5.0 [] [] ['Alkaloids'] acid-fast +LMZWSUORUYFPEK-UHFFFAOYSA-N CNC(Cc1cc(Br)c(OC)c(Br)c1)C(=O)NCCCOc1c(Br)cc(CCN(C)C)cc1Br.Cl chembl_34 1.0 1.0 1.0 5.0 [] [] ['Alkaloids'] acid-fast +RCOAHKXJTMBQLI-VFCFBJKWSA-N COc1ccc(C/C(=N\O)C(=O)NCCc2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br chembl_34 1.0 1.0 5.0 [] [] ['Alkaloids'] acid-fast +ASPJHNACYAXEJK-HNNXBMFYSA-N CC1=C(C)[C@@](C)(c2ccc(CO)cc2)CC1 chembl_34 4.0 3.0 ['Laurane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +GMYASKWNAWMMGB-HNNXBMFYSA-N CC1=C(C)[C@@](C)(C2=CCC(CO)=CC2)CC1 chembl_34 4.5 4.0 ['Laurane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +KIWINOWJHFHSJH-HNNXBMFYSA-N CC1=C(C)[C@@](C)(c2ccc(C=O)cc2)CC1 chembl_34 4.5 4.0 ['Laurane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +VQQVWGVXDIPORV-UHFFFAOYSA-N O=C1c2ccccc2-n2c1nc1ccccc1c2=O chembl_34 6.0 5.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VMWBPWSNJBPWMD-UHFFFAOYSA-N Cc1ccc(C2(Cn3cncn3)CO2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +VYZFXHJIGLFUBG-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)CO2)cc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +QMSBFDVXANJARM-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)CO2)cc1F chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +UIXQTZYZQHYHRL-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)CO2)c(F)c1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +NBOLCYMSWHMIDF-UHFFFAOYSA-N Clc1ccc(C2(Cn3cncn3)CO2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PSGTYHJDBBORSN-UHFFFAOYSA-N Clc1ccc(C2(Cn3cncn3)CO2)cc1Cl chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +XSWWLUJJHSNVIB-UHFFFAOYSA-N Clc1ccc(C2(Cn3cncn3)CO2)c(Cl)c1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +ZFWAVFITNQYLMB-UHFFFAOYSA-N Cc1ccc(C(=O)Cn2cncn2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +MJUYTIHZMMPVBY-UHFFFAOYSA-N O=C(Cn1cncn1)c1ccc(Cl)c(Cl)c1 chembl_34 3.5 4.0 3.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XCHRPVARHBCFMJ-UHFFFAOYSA-N O=C(Cn1cncn1)c1ccc(F)cc1F chembl_34 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +MCUBNRLYSMTCTN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NCC(O)(Cn4cncn4)c4ccc(Cl)cc4)C3)c(F)cc2c1=O chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +JRNODLCIGOCBKO-UHFFFAOYSA-N O=C(Cn1cncn1)c1ccc(F)c(F)c1 chembl_34 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +XOHMICFWUQPTNP-UHFFFAOYSA-N O=C(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 3.0 4.0 3.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +ZDGXDQYBMSMZLC-UHFFFAOYSA-N O=C(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +IKOAKIRZMHXFFT-UHFFFAOYSA-N O=C(Cn1cncn1)c1ccc(F)cc1 chembl_34 3.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +ANSFYDJXOQEFRL-UHFFFAOYSA-N S=C(Nc1ccccc1)Nc1nc[nH]n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QVGLTPWYQRCSBK-UHFFFAOYSA-N S=C(Nc1ccc(Cl)cc1)Nc1nc[nH]n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XSHOYQLSEVVUCU-UHFFFAOYSA-N Fc1ccc(NC(=S)Nc2nc[nH]n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KOOARUKVOPYBPW-UHFFFAOYSA-N S=C(Nc1nc[nH]n1)Nc1ccccc1Br chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NEFXBFCXTXLYGT-UHFFFAOYSA-N S=C(Nc1ccc(Br)cc1)Nc1nc[nH]n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BIKGBFDOCDNJOP-UHFFFAOYSA-N S=C(Nc1ccc(I)cc1)Nc1nc[nH]n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CGZRUVZDQIEZRY-UHFFFAOYSA-N Fc1ccccc1NC(=S)Nc1nc[nH]n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BKNBHKFAWTTYOT-UHFFFAOYSA-N Fc1cccc(NC(=S)Nc2nc[nH]n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +TUNKITZONCPWBB-XRSCQFEHSA-N COC(=O)CC/C=C/[C@@H](O)C/C=C/C=C/C=C/CC/C=C/C=C/[C@@H](O)[C@@H](C)CO chembl_34 4.0 [] ['Docosanoids'] ['Fatty acids'] gram-positive +UEMNAALLOVXULF-HAJVCEKWSA-N COC(=O)CC/C=C/[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)COCc1ccc(OC)cc1 chembl_34 4.0 [] [] ['Fatty acids'] gram-positive +XTYPOPJXQJCWTF-UHFFFAOYSA-N Nc1ncnn1/C(S)=N/C1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YRMVCELSZZWCQY-ZHHZSZKJSA-N CS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc2c(c1)OCO2 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +UUWDPZNVPWKLKG-CVHNRXSESA-N COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc(OC)c1OC.CS(=O)(=O)O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OPGCXQYFDGBPKZ-QUIZVCAPSA-N COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c([N+](=O)[O-])c1OC.CS(=O)(=O)O chembl_34 6.0 5.0 gram-positive +OPDYYNLKQAWAFT-BNCTYUPTSA-N COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc1OC.CS(=O)(=O)O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +YQFLBODLFCNYHW-IPAQGAQISA-N COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c(OC)c1.CS(=O)(=O)O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +YFWPZDLVZWIHGT-SBUNMBCRSA-N COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c(Cl)c1OC.CS(=O)(=O)O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JSXCBGWJPLTJOV-BNCTYUPTSA-N COc1cccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c1OC.CS(=O)(=O)O chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +JLQKRGNXVLLFJA-QUIZVCAPSA-N COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c([N+](=O)[O-])cc1OC.CS(=O)(=O)O chembl_34 6.0 5.0 gram-positive +BHAHSBACEHSTIH-CVHNRXSESA-N COc1cc(F)c(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc1OC.CS(=O)(=O)O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LGAQDNZQOUGYIK-ORVJAXSGSA-N COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc1.CS(=O)(=O)O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AXWOYNNALRHSMP-CVHNRXSESA-N COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c(OC)c1OC.CS(=O)(=O)O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GLUZDDNWECQUGV-QUJUETOBSA-N CS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc(OCc2ccccc2)cc1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +PSKLPKUWXPTVEG-UBIBDGSXSA-N CS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1cc2c(cc1[N+](=O)[O-])OCO2 chembl_34 6.0 5.0 gram-positive +DSZUAUXYYYVVCK-BNCTYUPTSA-N COc1cccc(OC)c1CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SIOAMYBBTWMOTO-BNCTYUPTSA-N CS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc2c(c1)OCCO2 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NKTOXKNTKKBMSM-QUIZVCAPSA-N CS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1cc2c(cc1Cl)OCO2 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GYVWXOFVGPLDOW-FXYXWFQZSA-N CS(=O)(=O)O.Cc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc1C chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +KYDNPCOQTKFKMO-SOBPZFRWSA-N COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)ccc1OC(F)F.CS(=O)(=O)O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WFEXMIMWOXKZNG-VWXOCZGJSA-N COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)ccc1OCc1ccccc1.CS(=O)(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RVIVLVZYMMZCKW-IPAQGAQISA-N COc1ccc(OC)c(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)c1.CS(=O)(=O)O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RKDPVZIULAJCJT-UTGUOAKPSA-N CS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccccc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZZUZMFQOLLWYIP-CVHNRXSESA-N COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc(Cl)c1OC.CS(=O)(=O)O chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +KPHHGFQOTJSZET-CVHNRXSESA-N COc1cc(Br)c(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc1OC.CS(=O)(=O)O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +TXOOBKBDBNRQCF-QNPWSHAKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LAFBNRRQEPEZMJ-BZTPXLHFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=N)N)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QUFJXCFMWOURKH-MKRHZNTKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WMFZJOPQQREBNL-HNMWVKFASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JPGBKAUTZYWFMS-HHAMHJBWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YOOLNBHEZKPALF-LUXMMODNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUENWTLOXJUFDB-RKBGGDOWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CRAORHXRSWSMJP-UQNBBBOCSA-N CCCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5cccnc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MPNPFJMZWAIKPV-KELDYRJMSA-N CCCCN(C)[C@@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5cccnc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)O[C@H](C)C1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AQYZRTRIQFZGEB-BLLLHQGBSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 4.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZHCHLMZOQTXPGL-WQLQKLCPSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LXEKHARSIRNUCB-PKMKIOKLSA-N CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 5.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QMTITQXUDUSRSK-NTGZHLISSA-N CCCCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JVKHZYCCGFBXIM-NTGZHLISSA-N CC(C)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RNVQLQQCEKLKEH-NTGZHLISSA-N Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nncs4)OC[C@H]23)ns1 chembl_34, spark 4.5 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +RLMVFKPYYYURQB-ACQAYVRCSA-N Nc1nc(/C(=N/OC2CCCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nncs4)OC[C@H]23)ns1 chembl_34, spark 4.5 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +NSBIKPTWMWREID-WNYSQIGKSA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 5.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YAUAYEUBHSEWJU-BTOTXBNOSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LNXUSXIGXQXNOU-ZAXLNLSJSA-N CC(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 6.5 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ORRKZANMGOBZFF-MEPJKOFLSA-N CCCCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CRVBGGMOKTXLAF-MEPJKOFLSA-N CC(C)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)OC[C@H]12)c1nsc(N)n1 chembl_34, spark 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OHCMQFXRGLVRQV-MEPJKOFLSA-N Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CCO)OC[C@H]23)ns1 chembl_34, spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +ZQMWVCACWWVIND-KATBMMLBSA-N Nc1nc(/C(=N/OC2CCCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4CCO)OC[C@H]23)ns1 chembl_34, spark 5.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +GOPJLLOVDXCFKA-OUKQBFOZSA-N Cc1noc(/C=C/c2ccccc2)c1-n1c(C)nc2nc3ccccc3cc2c1=O chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WJCCDWPZFZLPCF-OUKQBFOZSA-N Cc1ccc(/C=C/c2onc(C)c2-n2c(C)nc3nc4ccccc4cc3c2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VBMGAADVCBDHKU-JLHYYAGUSA-N COc1ccc(/C=C/c2onc(C)c2-n2c(C)nc3nc4ccccc4cc3c2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MLVGIHYRMFSXEC-DHZHZOJOSA-N Cc1noc(/C=C/c2ccccc2)c1-n1c(C)nc2nc3ccc(Cl)cc3cc2c1=O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZDFAJQDHFWSQLR-DHZHZOJOSA-N Cc1ccc(/C=C/c2onc(C)c2-n2c(C)nc3nc4ccc(Cl)cc4cc3c2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CFTRAMKBVARCIR-IZZDOVSWSA-N COc1ccc(/C=C/c2onc(C)c2-n2c(C)nc3nc4ccc(Cl)cc4cc3c2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DPRGMGQIGYPLQP-VAWYXSNFSA-N Cc1noc(/C=C/c2ccccc2)c1N1CN=C2Oc3ccccc3C=C2C1=O chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BLLNRYJMBKTJCQ-VQHVLOKHSA-N Cc1ccc(/C=C/c2onc(C)c2N2CN=C3Oc4ccc(Cl)cc4C=C3C2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +PLZYDLRCQQVWSR-BQYQJAHWSA-N Cc1noc(/C=C/c2ccccc2)c1N1CN=C2Oc3c(Cl)cc(Cl)cc3C=C2C1=O chembl_34 5.0 5.0 5.0 [] [] [] fungi +SGQNVPNZIOPDBR-WEVVVXLNSA-N COc1ccc(/C=C/c2onc(C)c2N2CN=C3Oc4ccc(Br)cc4C=C3C2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +MNIWOEMAVLBQHJ-BQYQJAHWSA-N Cc1noc(/C=C/c2ccccc2)c1N1CN=C2Oc3c(Br)cc(Br)cc3C=C2C1=O chembl_34 5.0 5.0 5.0 [] [] [] fungi +UBFRWRTVWLZYDR-PKNBQFBNSA-N Cc1ccc2c(c1)C=C1C(=O)N(c3c(C)noc3/C=C/c3ccccc3)CN=C1O2 chembl_34 5.0 5.0 5.0 [] [] [] fungi +IZAGBHIGALHVGC-CSKARUKUSA-N COc1ccc2c(c1)C=C1C(=O)N(c3c(C)noc3/C=C/c3ccccc3)CN=C1O2 chembl_34 5.0 5.0 5.0 [] [] [] fungi +PXQRIOKLJDWFMH-IPSKWSHTSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3cccnn3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 8.0 6.0 gram-positive +DJVLOGGDZBEZDU-PTKZZZCPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3cnc(N)nc3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 8.0 6.0 gram-positive +OIAIKCUWBVWYHF-HTHCEACKSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC#Cc2cc(-c3ncccn3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 8.0 6.0 gram-positive +YUFZJFBMKNIVGN-SQULQPEYSA-N O=C(O)C1=C[C@H](O)[C@@H]2C[C@H]3[C@H](CCC/C=C/C=C/c4ccccc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OVHYDIJYSJGQRI-ZGUIALOBSA-N O=C(O)C1=C[C@@H](O)[C@@H]2C[C@H]3[C@H](CCCCCc4ccccc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43 chembl_34 5.0 [] [] [] gram-positive +NOUPIFUCBJJMRR-PJPMCNLBSA-N O=C(O)C1=C[C@@H](O)[C@@H]2C[C@H]3[C@H](C/C=C/C=C/c4ccccc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YUFZJFBMKNIVGN-GGLANDSBSA-N O=C(O)C1=C[C@@H](O)[C@@H]2C[C@H]3[C@H](CCC/C=C\C=C\c4ccccc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JRFQTWCRCSYLPZ-ZACHTPDQSA-N O=C(O)C1=C[C@@H](O)[C@@H]2C[C@H]3[C@H](CCCC4C=CC(c5ccccc5)OO4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43 chembl_34 5.0 [] [] [] gram-positive +KHGOMJMMQNGHLI-LAJAEHJSSA-N O=C(O)C1=C[C@@H](O)[C@@H]2C[C@H]3[C@H](CCCc4ccc(-c5ccccc5)o4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43 chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +SBFRUSBMDXTFNO-KIBIGZOQSA-N CCCCCCCC[C@@H]1[C@H]2C=C[C@H]3C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@@H]2[C@H]43 chembl_34 5.0 [] [] [] gram-positive +DFOMASIWHAPFEW-UHFFFAOYSA-N CCCCCCCC(O)CCc1ccc(O)c(OC)c1 chembl_34, spark 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +VFYKGOGEJRZWKU-UHFFFAOYSA-N CCCCc1ccc(CCc2ccc(O)c(OC)c2)o1 chembl_34, spark 4.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] acid-fast +KMNVXQHNIWUUSE-UHFFFAOYSA-N CCCCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1 chembl_34 4.0 [] [] [] acid-fast +CZNLTCTYLMYLHL-UHFFFAOYSA-N CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 chembl_34, spark 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +BCIWKKMTBRYQJU-INIZCTEOSA-N CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 chembl_34, spark 4.0 [] [] [] acid-fast +HQAADEKEJNBOLM-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1Cl chembl_34, spark 4.0 4.0 [] [] [] gram-positive +ITAOFSSOVNYZCS-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 chembl_34, spark 3.0 3.0 gram-positive +NVMITRIIMPYSMB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(O)cc1 chembl_34, spark 3.0 3.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +QCJJMPZWBYORGR-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)cc1 chembl_34, spark 3.0 3.0 [] [] [] gram-positive +TXVRICWGWBIUAG-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +YSZFCIOQLMLJEH-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(O)c1 chembl_34, spark 3.0 3.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +XAKUUOUNPCGTKB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1O chembl_34, spark 4.0 4.0 [] [] [] gram-positive +SDMZMDLTNSKXGE-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(O)c(OC)c1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +GIYFJYMMDKPPIX-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 chembl_34, spark 3.0 3.0 [] [] [] gram-positive +JRPLEVHPTJLZEV-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(OC)c(OC)c(OC)c1 chembl_34, spark 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VQZSDRXKLXBRHJ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1 chembl_34, spark 3.0 3.0 [] [] [] gram-positive +YFXJUIWJFZNYHD-BENRWUELSA-N CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1 chembl_34, spark 3.0 3.0 [] [] [] gram-positive +BGUBVAAUNUDNDZ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(OC)ccc1OC chembl_34, spark 4.0 3.25 [] [] [] gram-positive +HXTYVGINDYFMCU-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3cc(Cl)ccn3c1C2=O chembl_34 5.0 [] [] [] fungi +UYFFTHUFOIGOJE-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(C)cn3c1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +HECXYMXODRRKCI-UHFFFAOYSA-N CCc1ccc2c(C(C)=O)c3c(n2c1)C(=O)c1cc(C(=O)OC)sc1C3=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +SPBIVPZBQAPUQQ-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3cc(C#N)ccn3c1C2=O chembl_34 5.0 fungi +QDECKEUIRZXDLV-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(F)cn3c1C2=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +ASGVQFCAILCDAS-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(Cl)cn3c1C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +CRCUWCWZFGEQMY-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(Br)cn3c1C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +XRKBYNCCDONEGH-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(=O)c1c(C(=O)OC)c3ccccn3c1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +YPAPCBVMUWXBRS-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccccc13)C(=O)c1cc(C(=O)OC)sc1C2=O chembl_34 4.5 [] [] ['Alkaloids'] fungi +RVTRKWSFNMRVNE-UHFFFAOYSA-N CCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +NCDVESKKGMTJDJ-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccc(OC)cc13)C(=O)c1cc(C(=O)OC)sc1C2=O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RUFHKXFUHAJCSD-UHFFFAOYSA-N CCOC(=O)c1c2c(n3ccc(C#N)cc13)C(=O)c1cc(C(=O)OC)sc1C2=O chembl_34 5.0 fungi +MRHLFZMFDMSATB-UHFFFAOYSA-N CCOC(=O)c1c2c(n3cc(F)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +ISAIHDZYTLSEAX-UHFFFAOYSA-N CCOC(=O)c1c2c(n3cc(Cl)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O chembl_34 5.0 [] [] [] fungi +QDELMDVESUFDPA-UHFFFAOYSA-N CCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O chembl_34 5.5 [] [] [] fungi +MFQONHMPNSYPDA-UHFFFAOYSA-N COC(=O)c1cc2c(s1)C(OC)C=CC2OC chembl_34 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] fungi +MYBJGAZHWZNUGP-UHFFFAOYSA-M COC(=O)c1cc2c(s1)C(=O)C(Cl)=C([n+]1ccc(Cl)cc1)C2=O.[Cl-] chembl_34 5.0 fungi +PXSONKOVKFBPMC-UHFFFAOYSA-M COC(=O)c1cc2c(s1)C(=O)C(Cl)=C([n+]1ccc(C#N)cc1)C2=O.[Cl-] chembl_34 5.0 fungi +BUUHECMAOSCELF-UHFFFAOYSA-M CCc1ccc[n+](C2=C(Cl)C(=O)c3sc(C(=O)OC)cc3C2=O)c1.[Cl-] chembl_34 5.0 fungi +IAVUUEYHHMUGQD-UHFFFAOYSA-M COC(=O)c1cc2c(s1)C(=O)C(Cl)=C([n+]1ccc(OC)cc1)C2=O.[Cl-] chembl_34 4.0 fungi +UJAJMZCKOAJPHA-UHFFFAOYSA-M COC(=O)c1cc2c(s1)C(=O)C(Cl)=C([n+]1cccc(Cl)c1)C2=O.[Cl-] chembl_34 5.0 fungi +FIKHWNMMIKHCOQ-UHFFFAOYSA-M COC(=O)c1cc2c(s1)C(=O)C(Cl)=C([n+]1cccc(Br)c1)C2=O.[Cl-] chembl_34 4.0 fungi +WFMICXUABIJNJK-UHFFFAOYSA-N O=C1C=CCC(c2cccs2)O1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WFMICXUABIJNJK-ZETCQYMHSA-N O=C1C=CC[C@@H](c2cccs2)O1 chembl_34 4.5 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WFMICXUABIJNJK-SSDOTTSWSA-N O=C1C=CC[C@H](c2cccs2)O1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CFXOVVZNXHIJKI-MRVPVSSYSA-N CC1=CC[C@H](c2cccs2)OC1=O chembl_34 5.0 5.0 5.0 [] [] ['Terpenoids'] fungi +CFXOVVZNXHIJKI-QMMMGPOBSA-N CC1=CC[C@@H](c2cccs2)OC1=O chembl_34 5.0 5.0 5.0 [] [] ['Terpenoids'] fungi +CFXOVVZNXHIJKI-UHFFFAOYSA-N CC1=CCC(c2cccs2)OC1=O chembl_34 5.0 5.0 5.0 [] [] ['Terpenoids'] fungi +LOOUBTVRWGRBJI-ZETCQYMHSA-N CC1=C[C@@H](c2cccs2)OC1=O chembl_34 5.0 [] [] [] gram-negative +RECUKUPTGUEGMW-UHFFFAOYSA-N Cc1ccc(C(C)C)cc1O chembl_34, spark 4.25 4.0 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +ZSMSSHJKUFZECT-UHFFFAOYSA-N Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +XZOREHHFRMGDLM-UHFFFAOYSA-N Cc1cc(NC(=S)NC(=O)c2ccccc2F)c(C(C)C)cc1O chembl_34 4.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +GTGSZOSUIVWADW-UHFFFAOYSA-N Cc1cc(NC(=S)NC(=O)c2ccc(F)cc2)c(C(C)C)cc1O chembl_34 4.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +TYKCWRWIQSSUPE-UHFFFAOYSA-N Cc1cc(NC(=O)NC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1O chembl_34 4.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +TYMYSNWJYHUCCO-UHFFFAOYSA-N Cc1cc(NC(=S)NC(=O)c2c(F)cccc2F)c(C(C)C)cc1O chembl_34 4.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +DSHQQDJLOWQZRJ-UHFFFAOYSA-N Cc1cc(NC(=O)NC(=O)c2ccccc2Cl)c(C(C)C)cc1O chembl_34 4.0 [] [] ['Terpenoids'] fungi +LOOUBTVRWGRBJI-UHFFFAOYSA-N CC1=CC(c2cccs2)OC1=O chembl_34 5.0 [] [] [] fungi +FAMSNKDTGORBOK-UHFFFAOYSA-N O=C1C=CC(c2cccs2)O1 chembl_34 4.0 [] [] [] fungi +HWWXALNOZWSTSB-UHFFFAOYSA-N Cc1cc(NC(=S)NC(=O)c2ccccc2)c(C(C)C)cc1O chembl_34 3.0 [] [] ['Alkaloids'] fungi +HUPAPDTVZLXOOA-UHFFFAOYSA-N Cc1cc(NC(=S)NC(=O)c2ccccc2Cl)c(C(C)C)cc1O chembl_34 3.0 [] [] [] fungi +NWSYLTLBOFLLHC-UHFFFAOYSA-N CCCN(CCC)CC(=O)Nc1cccc2c1CCC(=O)N2.Cl chembl_34 4.0 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IWWPVRYURXTTIX-UHFFFAOYSA-N CCN(CC)CC(=O)Nc1cccc2c1CCC(=O)N2.Cl chembl_34 4.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SBDJXWHDDGCDOR-UHFFFAOYSA-N CC(C)(C)NCC(=O)Nc1cccc2c1CCC(=O)N2.Cl chembl_34 4.0 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VITSBSBAODUYGI-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2NC(=O)CN(Cc2ccccc2)Cc2ccccc2)N1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NSUHDKVBAHAHTI-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2NC(=O)CN(CCO)CCO)N1 chembl_34 4.0 4.0 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CUFVYBHJWGJJDR-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2NC(=O)CNCc2ccccc2)N1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZQFFGBHMVUTPAL-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2NC(=O)CN2CCCCC2)N1 chembl_34 4.0 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZTXIUJUFXBWWKB-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2NC(=O)Cn2ccnc2)N1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +OULUJARACBLULN-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2NC(=O)CN2CCOCC2)N1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OYHQJIAQXIAADT-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2NC(=O)Cn2cnc3ccccc32)N1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PFAVYLNTKAOAOQ-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2NC(=O)CN2CCNCC2)N1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +OBGABGCEVKVNGM-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2NC(=O)CN2CCCC2)N1 chembl_34 4.0 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +UOYXDEGQULJJIM-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2cccc3c2CCC(=O)N3)CC1.Cl chembl_34 4.0 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JVDNXINJDHGTNO-UHFFFAOYSA-N CCCCCCn1cc(COc2ccc(-c3cc(-c4ccccc4)nc(N)n3)c(O)c2)nn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FMLOSMBBIDKZSX-SOIOSFRBSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JTJQOWBSJIXYMT-QZVYVUEJSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(OC)cc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WABLLNLCCVOSSH-XWEKVFDXSA-N CCCCCCCCCC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JHFWHMJVPGEHFC-IIVANJJPSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccsc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HLVRUDLZYVMENY-HAYKXZMCSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GFSXNQNULBTWAP-SPGHJBMLSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SZZDCRQQIGKDDX-SPGHJBMLSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XYRRGFWSLZEPOV-JWGJDBCFSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DMFJDCBSBJTNDJ-LFSGTRCDSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UKPJHPOPICZLPJ-AWNCBWHESA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCC)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PDYNBXLIBFXRLI-LFSGTRCDSA-N CCCCCCCCCC(=O)N[C@@H](Cc1cccc(OC)c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QWFJOVRBEMZCDN-OIHRPHJASA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1OC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PGQXZPVNXMESGV-XWEKVFDXSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)cc1OC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SXHWWBPMLHOCAX-QLRANLOZSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VJSLLAZWEZUKAG-SPGHJBMLSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HPKHBEIIEPXQBI-AWNCBWHESA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LOSJYPGWZUPEEV-OCYLUPQLSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc(N2CCCC2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JIZAXBBNWXRSEQ-JWGJDBCFSA-N CCCCCCCCCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RQOZJXQEZXLUAB-AWNCBWHESA-N CCCCCCCCCC(=O)N[C@@H](CCc1ccc(OC)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LMGSDSDCPUPXQX-VONNOTIZSA-N CCCCCCCCCC(=O)N[C@@H](COc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MVZWSZWNZARTKS-MDNZNJFDSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(N)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FHIBNRLAYRBCMZ-OLRHSRETSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN(CC)CC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XZNSZFOZGVALPP-MTLDBKEKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN(CCC)CCC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +JFEHFQZWVSDPKJ-QNMDBZJKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN(CCCC)CCCC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +DSZDXRXAZRLERZ-OLRHSRETSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN3CCCC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +RPMGDNPXUCXFBB-TUXNCLIPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN3CCCCC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +AQAGOMGSQJVYSZ-ZZRYPECRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CNC3CCCCC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PABULSASTZBXIT-SYZRVERESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CNCC(=O)OC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WJRALRAIXBIBCJ-IVVRDDJBSA-N CC(=O)N[C@@H](CCCNC(=O)C[C@@H](N)CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](COC(N)=O)O[C@H]1/N=C1\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1 chembl_34, spark 4.0 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-positive +NCCCZGXVMRHANP-YFZUDYRPSA-N CC(=O)N[C@@H](CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](COC(N)=O)O[C@H]1/N=C1\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1 chembl_34, spark 4.0 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-positive +JAVLRUXTMWRPQN-KJHZUQIMSA-N CC(=O)N[C@@H](CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\N[C@H]([C@H](O)CN)[C@@H](C(=O)O)N1 chembl_34, spark 4.0 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-positive +WLUPCKDWLJSEDX-JVBYYPIJSA-N Cc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GASSFIUDJDBYLV-HZKMMRIRSA-N Cc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c(C)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZUUZMZREKNGMAP-VHAGTRHCSA-N COc1ccccc1C(=O)/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NXRDTZDVDIWIMQ-IKJCSVLQSA-N COc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HJMRPCMXSNVCDN-UOLFUTRLSA-N COc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KDVZDPOIHGRNDO-HBKOCERCSA-N CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DQKHJAWTMLWDTG-CIXXFYOKSA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VSCINBKECXKHJK-QNYXECKISA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc2ccccc2c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LIJIYHNXITWAOY-GQBVICOWSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +TYMBUAMBDGJRHN-GQBVICOWSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GVPHDYROJBFGGR-GQBVICOWSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JIZVSIHXYLOQQT-GQBVICOWSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3cccc(Cl)c3)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MDCNJGZLLMJZPM-GQBVICOWSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FRTUVERYGHWRMU-XMHVBLFMSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZPMNEYXXOMHOGW-GQBVICOWSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3cccc(Br)c3)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JVMDAFVRJRLUSU-GQBVICOWSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XMCVRBQJCABBJX-VNLJKWRZSA-N Cc1ccc(COc2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +RZXBEMRHNIFIDF-MWLMUJSGSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WADZXKJSAQQWMC-RIIFDUGJSA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccccc1F chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +TYVQOJXDTGMEQG-VZIWGHHASA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(F)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AFSCDLWVGSBMCA-RIIFDUGJSA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccccc1Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XAYWHUANBOPTSM-FXKSVTHNSA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1cccc(Cl)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ANIUMIUGXXRHMK-VZIWGHHASA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZFOLCLIUGFOWBF-ZABXEITMSA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Cl)cc1Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BLCCJBLOSXQVLE-RIIFDUGJSA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccccc1Br chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ICQXBZLZLJFFOV-FXKSVTHNSA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1cccc(Br)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VAQNSKLOVYHHGV-VZIWGHHASA-N O=C(/C=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1)c1ccc(Br)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IUHOBWQBJRMPLH-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2c[nH]c(N)n2)cc1.Cl chembl_34 4.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +LHENWUAFZPMECU-UHFFFAOYSA-N CCCCc1ccc(-c2c[nH]c(N)n2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ANJUNNBLAUOHFF-UHFFFAOYSA-N CCCCCc1ccc(-c2c[nH]c(N)n2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +BMAJYJFPTVPWJB-UHFFFAOYSA-N CCCCCCc1ccc(-c2c[nH]c(N)n2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YSMKBQNPRJFUAO-UHFFFAOYSA-N CCCCCCCc1ccc(-c2c[nH]c(N)n2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +LWQIZJQTRGPLTC-UHFFFAOYSA-N CCCCCCc1ccc(-c2nc(N)[nH]c2C)cc1.Cl chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +CPRNWSCJOLLOOV-UHFFFAOYSA-N CCCCCCc1ccc(-c2nc(N)[nH]c2CCC)cc1.Cl chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +HFEPECHVMDSJKE-UHFFFAOYSA-N CCCCCCc1ccc(-c2nc(N)[nH]c2CC(C)C)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +WPUBFEUZECBUHO-OPQGOLPDSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(-n4cnc5c(N)ncnc54)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +FZEVRCTUSQXSCZ-NMUPNEDTSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2nncc2CCCn2cnc3c(N)ncnc32)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UOVLHMQYWGVTRK-DUKHVHFMSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(/C=C/Cn3cnc4c(N)ncnc43)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +QFSDCBFYKDQSDN-NMUPNEDTSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(CCCn3cnc4c(N)ncnc43)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.5 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +ZUCUQHWNOJSGPD-IEPIFCLSSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2ccnn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Erythroxylane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +FRMIYKCJJMTRES-UHFFFAOYSA-N CC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +WMRIKRYIKCYRKF-UHFFFAOYSA-N Cn1cncc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 6.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +LMGJVIYTPICQBL-UHFFFAOYSA-N Cn1cc(C#N)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.5 gram-negative +FRFCDEBBPKANHV-UHFFFAOYSA-N Cc1cc(C#N)oc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 6.5 gram-negative +DNXYXERVISGQOG-UHFFFAOYSA-N CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21 chembl_34 5.0 gram-negative +YAPZKSJAXQSUBV-UHFFFAOYSA-N CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +TTYXLWOKFASPTH-UHFFFAOYSA-N Cc1oc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 6.0 gram-negative +NWPGYALSPNRUBS-UHFFFAOYSA-N Cc1c[nH]nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QXDBCXRBSTZWDR-UHFFFAOYSA-N Cn1cnnc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XYGGSEPNMJOMER-UHFFFAOYSA-N CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +XRYQOVSUBOQIBV-UHFFFAOYSA-N Cc1sc(N)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CBXIPFKHWZNEAX-UHFFFAOYSA-N Cn1ncnc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BRFRGFJKBINZKV-UHFFFAOYSA-N Cc1nc[nH]c1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +OIDADUCTRUNBRG-UHFFFAOYSA-N Cn1cncc1-c1c2c(=O)n(CC#CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 4.5 gram-negative +YJSCFGHVKVKFJP-UHFFFAOYSA-N C=CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QGIIIBPDCXUOKY-UHFFFAOYSA-N CC#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 5.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +LTQJNQDKHOMARK-UHFFFAOYSA-N Cn1cncc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PWHFKCGURZTUMH-UHFFFAOYSA-N CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +MQIWUOJGLGRHGX-UHFFFAOYSA-N Cn1cncc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +BEEVHARGKCUHHP-UHFFFAOYSA-N Cn1cncc1-c1c2c(=O)n(CC#CCN3CCOCC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 4.5 gram-negative +OPPFBQURLKSKMJ-UHFFFAOYSA-N CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +GXKBYITWIIEZIQ-UHFFFAOYSA-N C#CC(C)n1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 5.0 [] [] [] gram-negative +HQZBFNBZQBGILQ-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cncn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 gram-negative +VGAFFETXOZKKCX-UHFFFAOYSA-N C#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 6.5 [] [] [] gram-negative +FKMBUPVOIHZHDG-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCN3CCOCC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 gram-negative +ZMTRVVXUKZAGIB-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CC#N)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.5 gram-negative +ANZYTOJJWDWJOR-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 4.5 gram-negative +ZTQHZBOQQIVRIC-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 6.0 gram-negative +PHPOYRSDMVAPJM-UHFFFAOYSA-N CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 6.0 gram-negative +HHATUHUHHIRCFI-UHFFFAOYSA-N C=CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 6.0 gram-negative +UJDBRHPQSJFJTH-UHFFFAOYSA-N CC#CCn1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +BELQGGIEJIDIMD-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 6.5 gram-negative +LNCMUDVKXPYNMJ-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CCO)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 4.5 gram-negative +JDFCHJMHDUXPBC-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3cccn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 gram-negative +JQGWTINLHOMPOB-UHFFFAOYSA-N C#CC(C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 5.5 [] [] [] gram-negative +RPQJSCCEFMWOAL-UHFFFAOYSA-N CC(C)n1c(=O)c2c(-c3cc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 5.0 gram-negative +LAGVDRUAIRVUSK-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CC#CCn3ccnc3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 4.5 gram-negative +NUYMQSFJAFRISU-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CCn3cccn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 4.0 gram-negative +ODGHKSAYBCGURW-UHFFFAOYSA-N Cn1cc(C#N)cc1-c1c2c(=O)n(CCn3ccnn3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 gram-negative +KWWDLTPCZUCRMW-UHFFFAOYSA-N C#CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 6.0 [] [] [] gram-negative +HDYWIJLOZYIISS-UHFFFAOYSA-N Cn1cc(C#N)nc1-c1c2c(=O)n(CC3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 6.0 gram-negative +GYLHDFPDIAGLGQ-UHFFFAOYSA-N CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 6.0 gram-negative +BDAPWZWKTLLUHO-UHFFFAOYSA-N C=CCn1c(=O)c2c(-c3nc(C#N)cn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O chembl_34 5.5 gram-negative +BDMFWQWNBZGHTH-UHFFFAOYSA-N Cn1cc(C#N)nc1-c1c2c(=O)n(C3CC3)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12 chembl_34 5.0 gram-negative +QJBUEINIMXZUED-UHFFFAOYSA-N CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3cccc4ccccc34)nc21 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +UYXDYBLHADSJEP-UHFFFAOYSA-N CN1CCN(C2=C(Cl)C(=O)C(N3CCN(C)CC3)=C(Cl)C2=O)CC1 chembl_34 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +IKYBWHHSCGESGQ-UHFFFAOYSA-N O=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Cl)=C1Sc1ccccc1 chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ODTSTMJEFAXJRQ-UHFFFAOYSA-N O=C1C(Cl)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1 chembl_34 4.0 5.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] fungi +GSHGFIICKNEIRW-UHFFFAOYSA-N O=C1C(Cl)=C(Sc2cccc3ccccc23)C(=O)C(Cl)=C1Sc1cccc2ccccc12 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YUMDOXWCDMSIPZ-UHFFFAOYSA-N O=C1C(Cl)=C(Sc2cccc3ccccc23)C(=O)C(Sc2cccc3ccccc23)=C1Sc1cccc2ccccc12 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QSPSMOLUCDFBMW-UHFFFAOYSA-N Cc1ccc(SC2=C(Cl)C(=O)C(Sc3ccc(C)cc3)=C(Cl)C2=O)cc1 chembl_34 4.0 5.0 [] [] ['Polyketides'] fungi +BAHSNOHDORWCOX-UHFFFAOYSA-N CCOC(=O)CSC1=C(SCC(=O)OCC)C(=O)C(SCC(=O)OCC)=C(SCC(=O)OCC)C1=O chembl_34 4.0 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +BEUXSCOHTNUOOS-UHFFFAOYSA-N O=C1C(Cl)=C(N2CCOCC2)C(=O)C(Cl)=C1N1CCOCC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +CQBMMTIVMOJHSO-UHFFFAOYSA-N O=C1C=C(Sc2ccccc2)C(=O)C=C1Sc1ccccc1 chembl_34 4.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] fungi +MRNZAJLCLJEEKB-UHFFFAOYSA-N O=C1C(O)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1 chembl_34 5.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] fungi +CKBKZOGXBHNFFU-UHFFFAOYSA-N O=C1C(Sc2ccccc2)=C(Sc2ccccc2)C(=O)C(Sc2ccccc2)=C1Sc1ccccc1 chembl_34 5.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] fungi +RQDPKVZPMLTDAV-UHFFFAOYSA-N O=C1C(O)=C(Sc2cccc3ccccc23)C(=O)C(Sc2cccc3ccccc23)=C1Sc1cccc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UCLBLTCTRPILBN-UHFFFAOYSA-N Cc1ccc(SC2=C(O)C(=O)C(Sc3ccc(C)cc3)=C(Sc3ccc(C)cc3)C2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IONREGBXNFNURO-UHFFFAOYSA-N Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)C(Sc3ccc(C)cc3)=C(Sc3ccc(C)cc3)C2=O)cc1 chembl_34 5.0 [] [] [] fungi +YXPRQNLSWPEHSQ-UHFFFAOYSA-N CCOC(=O)CC(SC1=C(SC(CC(=O)OCC)C(=O)OCC)C(=O)C(SC(CC(=O)OCC)C(=O)OCC)=C(SC(CC(=O)OCC)C(=O)OCC)C1=O)C(=O)OCC chembl_34 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +STETVDZFHRYTHA-UHFFFAOYSA-N O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1N1CCCCC1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +POJAIHQUHFGYFH-UHFFFAOYSA-N O=C1C(Cl)=C(N2CCCC2)C(=O)C(Cl)=C1N1CCCC1 chembl_34 4.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +KZQHDFRQPFUKHN-IWMBFOHKSA-N C=C(C)CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)C2(O)/C(=C(/O)c1ccccc1)C3=O chembl_34 4.0 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +DNJPXVPGCXVCOK-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(OC)c3oc2c1CC=C(C)C chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +YSWMOTQKYHHEFG-VQSSYIAGSA-N C=C(C)CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)/C(=C(\O)c3ccccc3)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)O[C@@]32O chembl_34 4.0 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +SGSSJGOWXOYJNC-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc2c1CC=C(C)C chembl_34 4.5 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +XPXBUMXEOVNYQI-UHFFFAOYSA-N C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(OC)c4oc13)C=CC(C)(C)O2 chembl_34 5.5 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +XRVLGJCHUWXTDX-UHFFFAOYSA-N C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2 chembl_34 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +UYZKQHVOVDMESQ-JTONLIGHSA-N C=C(C)CC[C@@H]1C[C@]23CC4C(C)(C)c5ccccc5C(=O)C45C(=O)[C@@](CC=C(C)C)(C[C@@]1(C)[C@]52O)C3=O chembl_34 4.0 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +UTJUCKQNRWMQHF-UHFFFAOYSA-N CC(C)=CCc1c2c(c3oc4c(O)ccc(O)c4c(=O)c3c1O)C=CC(C)(C)O2 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +PZHQEWQFKUTZTQ-UHFFFAOYSA-N COc1c(O)ccc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc12)OC(C)(C)C=C4 chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +WATGQJRVYCRUDS-AAFQVBDFSA-N CCCCCCCCCCC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N1 chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HNWUONUNQVXJAB-AIKTYEFNSA-N CCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ARGJHMFHVZLKHE-XNVVSZGOSA-N CCCCCCCCCCC[C@H](O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N1 chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +PCAQFZPDERWHAA-VRRGNMFESA-N CCCCCCCCCCC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +IRPZALKPQWMSQP-DDAPKMJSSA-N CCCCCCCCCCC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +RDBGEDJRWFALEZ-GJTFHWTASA-N CC(C)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NCRWPDBHZHBEQH-IXMVRCTNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 4.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AULOTTGMOQIHAQ-HANYKBMQSA-N CC(C)(C)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YJYVWQABHRWNST-VLZCIJPCSA-N CC(C)(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AZEKGKAMKYQAIZ-XRPOQEKFSA-N CCCCCCCCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 5.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QVCKFPUPDMOCKJ-JJIWIEPSSA-N NCCC[C@@H]1NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34, spark 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MWYWCKIHUSNXQE-WEMYNDRUSA-N CCCCCCCCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCCCCCCCC)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34, spark 4.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SFLIGTSESRNYDE-KGEFARKQSA-N CC(C)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MEYNQSGIZGSCTM-RDDLQERESA-N CC(C)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IXJNXHQZEDDPLD-KIFFCGDGSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KJCGMFKOCRGFLW-WLDQNAJGSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JALIWHVOAHOLAB-JXRFYMQHSA-N CC(C)(C)[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HLAPMLZLLMPSCE-XNNAEKOYSA-N CC(C)(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YSBMULXISDQRJU-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCCCC4)cc3)C2)o1 chembl_34 4.0 4.0 5.0 acid-fast +WBYGHVFBDQKPLZ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCOCC4)cc3)C2)o1 chembl_34 5.0 5.0 5.0 gram-positive +ANRBDYBMLVFLGV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCOCC4)nc3)C2)o1 chembl_34 4.5 5.0 5.0 gram-negative +WDHLZZYGDMOEMH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCOCC4)c(F)c3)C2)o1 chembl_34 4.0 5.0 4.0 gram-negative +CRDZCUVZVGGYLQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCSCC4)cc3)C2)o1 chembl_34 5.0 5.0 4.0 gram-positive +AGTCABIWAHNKEA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CC[S+]([O-])CC4)cc3)C2)o1 chembl_34 4.5 4.5 3.0 gram-positive +YQLLONIEIFEJGE-UHFFFAOYSA-N CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2)C(=O)C1 chembl_34 4.5 4.5 3.0 gram-positive +OFNMIOPMUGTZHI-UHFFFAOYSA-N CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cn2)C(=O)C1 chembl_34 4.5 4.5 4.0 gram-positive +DVYJDDJUGIHHND-UHFFFAOYSA-N CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2F)C(=O)C1 chembl_34 4.5 4.5 3.0 gram-positive +IDGWOWROCIIXQH-UHFFFAOYSA-N O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cc1 chembl_34 5.0 5.0 3.0 gram-positive +HFHXZVXNGMKLIG-UHFFFAOYSA-N O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cn1 chembl_34 5.0 5.0 4.0 gram-positive +ABCFHKNEUWTNBT-UHFFFAOYSA-N O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cc1F chembl_34 4.5 5.0 3.0 gram-negative +TYGJUQYJMIOZLZ-HXSKNMNHSA-N CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +PLDIJURDWPNXLW-KPGPGARRSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCC5CCCCC5C4)nc32)[C@H](O)[C@@H]1O chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +QGZKDFNFCTXEHY-UHFFFAOYSA-N Nc1nc(OC2CCC3CCCCC3C2)nc2c1ncn2C1CCCO1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GQLSAKFMFOQMDM-NQUDBJTRSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC45CC6CC(CC(C6)C4)C5)nc32)[C@H](O)[C@@H]1O chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +JJPNRROKYQTWDX-ZXRVYSIVSA-N Nc1nc(OC2CCC3CCCCC3C2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SCIIJWJESNIBIM-QQRWZLOUSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@@H]1Oc1ccccc1 chembl_34 6.0 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +FTCDPMUTFVBYCT-RSVSFAPFSA-N Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O chembl_34 5.0 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +MHRCHWKASLPAJV-FOQDVSOJSA-N C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](O)[C@@H]1CC1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XFSUKNFGBBFOGT-UHFFFAOYSA-N Nc1nc(OC2CCC3CCCC3C2)nc2c1ncn2C1CCCO1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +SZWLZKCBRXYYRA-UHFFFAOYSA-N CC(C)(C)Nc1c(-c2cccc3ccccc23)nc2ccccn12 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +CXPWBKLAVYVWGI-UHFFFAOYSA-N CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RNSTUMXQZQZOIS-UHFFFAOYSA-N c1ccc2c(-c3nc4ccccn4c3NC3CCCCC3)cccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LWVPQUNYFXVSBF-UHFFFAOYSA-N c1ccc2c(-c3nc4ccccn4c3NC3CCCCC3)c3ccccc3cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WZVUSUJVDVGRDS-UHFFFAOYSA-N c1ccc2c(-c3nc4cnccn4c3NC3CCCCC3)c3ccccc3cc2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XAMWVFNVVWRMIC-UHFFFAOYSA-N c1ccc(CNc2c(-c3cccc4ccccc34)nc3ccccn23)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZWKJMNWVTCCDKB-UHFFFAOYSA-N c1ccc2c(-c3nc4ncccn4c3NC3CCCCC3)c3ccccc3cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UWJMZTIYMLGVPZ-UHFFFAOYSA-N Nc1cccn2c(NC3CCCCC3)c(-c3c4ccccc4cc4ccccc34)nc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AKNAIPDPEKIOIB-UHFFFAOYSA-N CCCCNc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RZXMWXPZRVKDJA-UHFFFAOYSA-N CCCCCNc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JTHQVWFBWZDZTF-UHFFFAOYSA-N CC(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GHTJAVZFEZREIC-UHFFFAOYSA-N CCCC(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UUYJMCWMYJKRRK-UHFFFAOYSA-N CC(C)(C)CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UQHWJQAUNCBWQX-UHFFFAOYSA-N C[Si](C)(C)CNc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FMBHMJYDYVKWNN-UHFFFAOYSA-N c1ccc2c(-c3nc4ccccn4c3NC34CC5CC(CC(C5)C3)C4)c3ccccc3cc2c1 chembl_34 5.0 [] [] [] gram-positive +IQCNUEBMJICNAE-UHFFFAOYSA-N CCCCCCCCNc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BMTUGOHKWINPAQ-UHFFFAOYSA-N CCCCCCCCN(CCCCCCCC)c1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UDDAJBDIPCZSPG-UHFFFAOYSA-N O=C(Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccccn12)C(F)(F)F chembl_34 4.0 [] [] [] gram-positive +NUJWOMICOKYNBJ-UHFFFAOYSA-N CC(C)(C)CC(C)(C)Nc1c(-c2cc3ccccc3c3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MXNYDSXAKCSLEX-UHFFFAOYSA-N CC(C)(C)CC(C)(C)Nc1c(-c2cc3cccc4ccc5cccc2c5c43)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KAFJFGXTSREWPL-UHFFFAOYSA-N CC(C)(C)CC(C)(C)Nc1c(-c2c3ccccc3c(Cl)c3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NAWRGGLMWOJJLP-UHFFFAOYSA-N CN(C)CCCNc1c2ccccc2c(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)c2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KWXDGOQJSFKEMW-UHFFFAOYSA-N CC(C)(C)CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccc(Br)cn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VUAQTRAOZYCRAU-UHFFFAOYSA-N CN(C)CCCNc1ccc2nc(-c3c4ccccc4cc4ccccc34)c(NC(C)(C)CC(C)(C)C)n2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JYKJOUIEPPLYMX-UHFFFAOYSA-N CC(C)(C)Nc1c(-c2c3ccccc3c(Cl)c3ccccc23)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WXOAVJSAMFOXAE-UHFFFAOYSA-N CC(C)(C)Nc1c(-c2c3ccccc3c(NCCCCCCCCN)c3ccccc23)nc2ccccn12 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XYCDUJXUFRPFRE-UHFFFAOYSA-N CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccc(Br)cn12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QFZCZRKHVMVAFN-UHFFFAOYSA-N CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccc(NCCCCCCCCN)cn12 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QZAKCEGZTQEKAA-OHMISMAMSA-N CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)CN(C)CCOC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KWMCYSKIXPGYCM-RULFPABXSA-N CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)CN(C)CCOC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MRUXOJPIESDMQV-FEKNUCRQSA-N CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)CN(C)C[C@H](COCc3ccccc3)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CXDHLWVDWZFTRC-OXNHLTJPSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](CN)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LVYZDWLSJCLRAB-XFUJPGCWSA-N CCN(CC)C[C@H]1COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)CN1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RGEQRDIXXMTPBR-PTNJXADWSA-N CCN(C[C@H]1COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)CN1C)c1cccnc1 chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZJGFWVHRHLSUGW-RKPUUHGCSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](CN(c2cccnc2)c2cccnc2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WZGSQUJPQICRTN-RQAUJGDXSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](CN(c2cncc(-c3ccc(F)cc3)c2)c2cncc(-c3ccc(F)cc3)c2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JQXSMTCOFYFISJ-ZDDRJOACSA-N CCN(CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)CN(C)CCOC(=O)[C@@H]2C)C[C@@]1(C)OC)[C@@H](C)c1ccccc1OC chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BYKAIUOMVSQGLR-VOVXKYBRSA-N CCN(CCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)CN(C)C[C@H](COCc3ccccc3)OC(=O)[C@@H]2C)C[C@@]1(C)OC)[C@@H](C)c1ccccc1OC chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VJIMFCBINBUBAK-GGJAXYGNSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)CCOC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUDGTIOTYQQZJU-PTNJXADWSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](COCc2ccccc2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUDGTIOTYQQZJU-GGEQPQFCSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@H](COCc2ccccc2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IJROQEWMQIJJCW-PTNJXADWSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc2ccccc2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IJROQEWMQIJJCW-GGEQPQFCSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2ccccc2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JFQMRPIOTHUIOS-DYGUAQFPSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](CCOCc2ccccc2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HRUCUPRJTDNLEJ-UVEIANGDSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](c2ccccc2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GQAVCRVNUBAOGC-DYGUAQFPSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](CCOCc2ccccc2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SMOAYFNXIPTAQY-FEKNUCRQSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COc2ccccc2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WVBWBHRWQZPSSK-YUXJUUTHSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COc2ccccc2-c2ccccc2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VOHKXEPQLVBOLR-MWFPUNRZSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COc2cccc(-c3ccccc3)c2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DAWVKZRWOAIPCW-MWFPUNRZSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COc2ccc(-c3ccccc3)cc2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AKBNLVDCIALZNT-KHXYCYAVSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COc2ccc(-c3cccnc3)cc2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZTSAQKRVBOPJEE-CYKJXODASA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COc2ccc(-c3ccccn3)cc2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GLLQRSNTBBQHPX-WCIQWLHISA-N O=C1C=C[C@]2(O[C@@H]3c4c2ccc(O)c4C(=O)[C@@H]2O[C@H]32)c2cccc(O)c21 chembl_34 6.0 ['Bisnaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +FQIHWVHVGPUELH-MHTWAQMVSA-N COc1cccc2c1C(=O)C=C[C@]21O[C@@H]2c3c1ccc(O)c3C(=O)[C@@H]1O[C@H]21 chembl_34 5.0 ['Bisnaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +NITQFOMVGXXWTM-LUYSREMJSA-N COc1cccc2c1C(=O)C=C[C@]21O[C@@H]2c3c1ccc(O)c3[C@H](O)[C@@H]1O[C@@H]12 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +TYGBDKYDQUSCMN-UHFFFAOYSA-N O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(c2ccccc2)N1 chembl_34 4.0 4.0 3.0 [] [] [] gram-positive +AFIZZSINUVMORC-UHFFFAOYSA-N O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(c2ccccc2[N+](=O)[O-])N1 chembl_34 4.0 4.5 3.0 gram-negative +NJEVFIZDLZLLAX-UHFFFAOYSA-N O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(c2cccc([N+](=O)[O-])c2)N1 chembl_34 4.0 4.0 3.5 gram-positive +DZIFMRSDYXIQKJ-UHFFFAOYSA-N O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(c2ccc([N+](=O)[O-])cc2)N1 chembl_34 4.0 3.5 3.0 gram-positive +BBNXHWGLLKARTI-UHFFFAOYSA-N O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(c2ccc(Cl)cc2)N1 chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +XHRBBRGHUDAABO-UHFFFAOYSA-N CN(C)c1ccc(C2CC(C3C(=O)c4ccccc4C3=O)=NC(=O)N2)cc1 chembl_34 4.0 4.0 3.0 [] [] [] gram-positive +KBNRKRBZDPXMCQ-UHFFFAOYSA-N COc1ccc(C2CC(C3C(=O)c4ccccc4C3=O)=NC(=O)N2)cc1 chembl_34 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +JGZURRLKKHPZRB-UHFFFAOYSA-N O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(c2ccco2)N1 chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +SNSPYXAFPBEKAM-ZHACJKMWSA-N O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(/C=C/c2ccccc2)N1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +XDUIXEUPQVPBSO-UHFFFAOYSA-N O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(c2ccccc2O)N1 chembl_34 4.0 3.5 3.5 [] [] [] gram-positive +OLIZELSPPAVOEM-UHFFFAOYSA-N O=C1N=C(C2C(=O)c3ccccc3C2=O)CC(c2c[nH]c3ccccc23)N1 chembl_34 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +MSEHMMINDUPQNK-UHFFFAOYSA-N COc1cc(C2CC(C3C(=O)c4ccccc4C3=O)=NC(=O)N2)ccc1O chembl_34 4.0 3.5 4.0 [] [] ['Alkaloids'] fungi +VIISGXFPKLOPRI-UHFFFAOYSA-N CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +INFGMYYEVWVBQF-UHFFFAOYSA-N CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +JGFWVBCTMLWNBG-UHFFFAOYSA-N CCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZTJSHYXWNHFZLK-UHFFFAOYSA-N CCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AIYYEMMWHVIHEP-UHFFFAOYSA-N CCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DSCCMABYPVMNIK-UHFFFAOYSA-N CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ODCXCMRWQVFWPN-UHFFFAOYSA-N CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SFYUTWWSUHXVSI-UHFFFAOYSA-N CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CBLYDJWIBBAIJE-UHFFFAOYSA-N CCCCC(CC)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GKWFOFUYQUJGEO-UHFFFAOYSA-N CCCC(CCC)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PALCPFLMTHCBEP-UHFFFAOYSA-N CCCC(C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +ZUUCCVQLTUKMNS-UHFFFAOYSA-N CCC(C)(C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +XWYAUGQDHPVLDO-UHFFFAOYSA-N CC(CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)CC(C)(C)C chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +CCCYJYXHEXCZFE-UHFFFAOYSA-N CC(C)(C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VBTGIFFJNOGQQY-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4ccccc4)CC3)c(F)cc2c1=O chembl_34 5.5 6.5 [] [] ['Alkaloids'] gram-negative +MEYSMMXCFXKLCG-UHFFFAOYSA-N CCC(CC)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AJINREBJQTYYQG-UHFFFAOYSA-N CCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XHBXNVODDZODTI-UHFFFAOYSA-N CC(C)CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +ZTUTWCKGMCMAPD-LDHFCIDVSA-N CC1=C(/C=C/C(=O)/C=C/c2ccccc2)C(C)(C)CCC1 chembl_34 6.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UMFGXNDZXDPZIE-OWKCIBLPSA-N CC1=C(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)C(C)(C)CCC1 chembl_34 5.0 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CWXSUUAEFSOEDF-OWKCIBLPSA-N CC1=C(/C=C/C(=O)/C=C/c2ccc(F)cc2)C(C)(C)CCC1 chembl_34 5.0 5.0 [] [] [] fungi +DTZDYNMDJXOHTI-LDHFCIDVSA-N CC1=C(/C=C/C(=O)/C=C/c2ccc(C)cc2)C(C)(C)CCC1 chembl_34 5.0 4.0 4.0 [] [] ['Terpenoids'] gram-positive +QGFRIULQKSXBLE-OWKCIBLPSA-N CC1=C(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1 chembl_34 5.5 5.0 5.0 gram-positive +CHYWHLZYMPOUNA-AQASXUMVSA-N CC1=C(/C=C/C(=O)/C=C/c2ccccc2Cl)C(C)(C)CCC1 chembl_34 6.0 5.5 4.5 [] [] [] gram-positive +PVRSROWMRPQANJ-LDHFCIDVSA-N COc1ccccc1/C=C/C(=O)/C=C/C1=C(C)CCCC1(C)C chembl_34 5.0 5.0 4.0 [] [] [] gram-positive +HDFNORZPAYGLDS-AQASXUMVSA-N CC1=C(/C=C/C(=O)/C=C/c2ccccc2[N+](=O)[O-])C(C)(C)CCC1 chembl_34 5.0 5.0 4.0 gram-positive +LDPQOLKIRUWCIK-AQASXUMVSA-N CC1=C(/C=C/C(=O)/C=C/c2ccccc2Br)C(C)(C)CCC1 chembl_34 4.5 5.0 [] [] [] fungi +UMYLJIVZJCSLMO-LDHFCIDVSA-N CC1=C(/C=C/C(=O)/C=C/c2ccccc2C)C(C)(C)CCC1 chembl_34 3.5 4.5 4.0 [] [] [] gram-negative +HWDYWJZUBCLCOT-REVVXPLQSA-N COc1ccc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc1OC chembl_34 5.0 4.0 ['Megastigmanes'] ['Apocarotenoids'] ['Terpenoids'] gram-positive +JGCFCPUIVYABRG-QGHYKFKQSA-N CC1=C(/C=C/C(=O)/C=C/c2ccc(Cl)c(Cl)c2)C(C)(C)CCC1 chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FAWPSOOXJFGZRN-BNFZFUHLSA-N CC1=C(/C=C/C(=O)/C=C/c2cccnc2)C(C)(C)CCC1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QLQHUIIQULBZCC-BLHCBFLLSA-N CC1=C(/C=C/C(=O)/C=C/c2ccoc2)C(C)(C)CCC1 chembl_34 5.0 4.0 4.0 [] [] ['Terpenoids'] gram-positive +BMGICPYVPVXWOH-ZBMVRHCNSA-N CC1=C(/C=C/C(=O)/C=C/c2cccc3ccccc23)C(C)(C)CCC1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AWEYRAWDRZGGTC-JMYNOJCWSA-N CC1=C(/C=C/C(=O)/C=C/C=C/c2ccccc2)C(C)(C)CCC1 chembl_34 5.0 4.5 4.5 [] [] [] gram-positive +VWPPZYMCGMIUQV-ALVWGOJPSA-N COc1ccccc1/C=C/C=C/C(=O)/C=C/C1=C(C)CCCC1(C)C chembl_34 5.0 4.0 4.0 [] [] [] gram-positive +UZMRZZLNSXSNRI-AQASXUMVSA-N CC1=C(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)C(C)(C)CCC1 chembl_34 4.0 4.0 4.0 fungi +PAANQUXCQZETRS-APBFJCRLSA-N COc1ccc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SQHIAVKMOHQTIJ-HULFFUFUSA-N COc1cc(/C=C/C(=O)/C=C/C2=C(C)CCCC2(C)C)cc(OC)c1OC chembl_34 3.5 4.5 ['Megastigmanes'] ['Apocarotenoids'] ['Terpenoids'] gram-negative +YUJVQNFECKAFFQ-AQASXUMVSA-N CC1=C(/C=C/C(=O)/C=C/c2ccccc2F)C(C)(C)CCC1 chembl_34 5.0 [] [] [] fungi +ZDOPULPHJIBVJX-RMFUMNGISA-N O=C(O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(/C=C3\SC(=S)NC3=O)cc2)c1)C(=O)O chembl_34, spark 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XZLGWJORNHETKI-HXUWFJFHSA-N COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@](C)(O)C3 chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YCYXQISGHUDFRO-UHFFFAOYSA-N COc1cccc2c1C(=O)c1ccc3cc(C)cc(O)c3c1C2=O chembl_34 6.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AFMYMMXSQGUCBK-AKMKHHNQSA-N COC1=C(C(=O)O)[C@H](C)[C@@]23O[C@]24c2cc(O)c5c(c2N[C@H]3C#C/C=C\C#C[C@H]14)C(=O)c1c(O)ccc(O)c1C5=O chembl_34 10.0 7.0 7.0 gram-positive +AXOXRKLGTGXWJN-VOTSOKGWSA-N C=C(C)/C=C/c1cccc2[nH]cc(C=O)c12 chembl_34 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OWLBYSCPSVERBE-WEYXYWBQSA-N CC(/C=C/c1cccc2[nH]cc(C=O)c12)=C\Cl chembl_34 5.5 4.0 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BRCJLFZLJNCWCQ-UHFFFAOYSA-N Cc1nn(C)c([N-]C(=O)c2ccc(Cl)cc2)c1[N+]#N chembl_34 6.0 gram-positive +SVGFAXMBYWBQID-UHFFFAOYSA-N Cc1nn(C)c([N-]C(=O)c2ccc(Cl)cc2Cl)c1[N+]#N chembl_34 6.0 gram-positive +OPUZWVOVLUSGJZ-UHFFFAOYSA-N Cc1nn(C)c([N-]C(=O)c2ccc([N+](=O)[O-])cc2)c1[N+]#N chembl_34 6.0 gram-positive +MTGZRVNTKYTZGR-UHFFFAOYSA-N Cc1nn(C)c([N-]C(=O)Nc2ccccc2)c1[N+]#N chembl_34 5.0 gram-positive +SCXZBKYMFAXEEK-UHFFFAOYSA-N Cc1nn(C)c([N-]C(=O)Nc2ccc([N+](=O)[O-])cc2)c1[N+]#N chembl_34 5.5 gram-positive +IBJFUQJPAXLWTL-UHFFFAOYSA-N Cc1nn(C)c([N-]C(=O)Nc2ccc(Cl)cc2)c1[N+]#N chembl_34 5.0 gram-positive +XSIZLUNTPLBVNR-UHFFFAOYSA-N Cc1nn(C)c([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)c1[N+]#N chembl_34 5.0 gram-positive +XPPPBANSHMOOJT-UHFFFAOYSA-N Cc1nn(C)c([N-]C(=O)Cc2ccccc2)c1[N+]#N chembl_34 6.0 gram-positive +QXMVSEHRSFWVQY-UHFFFAOYSA-N Cc1nn(C)c([N-]C(=O)Cc2ccc(Cl)cc2)c1[N+]#N chembl_34 5.0 gram-positive +WYRDBUMLOBFBRL-UHFFFAOYSA-N COc1ccc(CC(=O)[N-]c2c([N+]#N)c(C)nn2C)cc1 chembl_34 5.0 gram-positive +GUBZYBZNZZJOST-YDAXCOIMSA-N CCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCC(C)C)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCC(C)C)[C@@H](CCCCN)C(N)=O chembl_34 5.5 6.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] fungi +NMJRJYFMGSMWBZ-GSVOJQHPSA-N CCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(N)=O chembl_34 5.0 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FMVYRNPWTQKVFJ-LKDKIUHVSA-N CCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +DLWSGEYZWJVUCW-RATTXREYSA-N CCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(N)=O chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IAAIMOBANKSOLU-WHFNQZDLSA-N CCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +IVVKNFQASONHIQ-SVLYBEFYSA-N CCCCCCCCCCCCCCCC(=O)NCCN(C(C)=O)[C@@H](C)C(=O)NCCN(C(C)=O)[C@@H](C)C(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCN(C(=O)CCCN)[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BOCAKXOHOFYSFJ-MYNRGISQSA-N CCCCCCCCCCCCCCCC(=O)NCCN(C(C)=O)[C@@H](C)C(=O)NCCN(C(C)=O)[C@@H](C)C(=O)NCCN(C(=O)CCCN)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCCN)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCCN)[C@@H](CCCCN)C(N)=O chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +YTDAGKGTFZCBJM-KDYMBEQYSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FXGKSQUZKWWQHH-UOAMGUFGSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S chembl_34 6.0 [] [] [] gram-positive +HKZUCXYMUOHLSO-NMTARAHESA-N Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)c(C)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OCFOHOLJVXFNIK-KRFWEUHSSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UXECZDIZCNSGOT-QHKNXTSZSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MTLFROSENILKLY-KDYMBEQYSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)SC1=S chembl_34 5.0 [] [] [] gram-positive +VYXYWNVCLHBMSA-KDYMBEQYSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MDJBEAIDPPZNFX-KDYMBEQYSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YHIPNNUPWLSIQO-MVEZSNKKSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JXKMOVFWDGAQEB-KDYMBEQYSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S chembl_34 6.0 gram-positive +OXIDKCBFUCHYKP-BQHBAAMWSA-N COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N([C@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BYMFYAVAICJIEE-KRFWEUHSSA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BVFOKZIXCCCZCJ-KDYMBEQYSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2Cl)SC1=S chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PMLSOZXFUWKISF-KRFWEUHSSA-N COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NPEODYXNQHPLEN-KDYMBEQYSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2F)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UOLFNZJLJMHSDU-UHFFFAOYSA-N Oc1ccccc1-c1nnc(-c2cc(Br)c(Br)[nH]2)o1 chembl_34, spark 6.0 5.5 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DQJDKPJHYYUMJD-UHFFFAOYSA-N O=C(Cc1ccccc1)c1nnc(-c2cc(Br)c(Br)[nH]2)o1 chembl_34, spark 6.0 5.5 5.0 4.0 [] [] ['Alkaloids'] gram-positive +MZFGOXAXDFQYMX-UHFFFAOYSA-N Nc1ccc(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)cc1 chembl_34, spark 6.0 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FDLQBQUPTOLZKW-UHFFFAOYSA-N Clc1ccc(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)cc1 chembl_34, spark 6.0 5.5 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +SNRRVUXNGRKXNP-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)cc1 chembl_34, spark 6.0 5.5 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WSXVQMLDKUTHCP-UHFFFAOYSA-N Clc1ccc(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)c(Cl)c1 chembl_34, spark 5.0 5.0 5.0 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] acid-fast +UNFLJABMJYQQOQ-VOTSOKGWSA-N Brc1cc(-c2nnc(/C=C/c3ccccc3)o2)[nH]c1Br chembl_34, spark 6.0 5.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JUJKKXYDIIEVRW-UHFFFAOYSA-N Oc1ccc(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)cc1 chembl_34, spark 5.0 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +OTBNPXBIJLEUEJ-UHFFFAOYSA-N Fc1ccc(Cl)c(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)c1 chembl_34, spark 6.0 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RQKXRUKPGMEBMA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)cc1 chembl_34, spark 6.0 5.5 6.0 5.0 fungi +DIEQROPFLBYABV-UHFFFAOYSA-N Brc1cc(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)[nH]c1Br chembl_34, spark 6.0 5.5 6.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +RGVGDIDZUDVDEV-UHFFFAOYSA-N Brc1cc(-c2nnc(-c3ccccc3)o2)[nH]c1Br chembl_34, spark 5.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +DYDKGESAOWZXRO-HWKANZROSA-N COc1cc(/C=C/c2nnc(-c3cc(Br)c(Br)[nH]3)o2)ccc1O chembl_34, spark 6.0 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NNCFMDYBTDMWRV-UHFFFAOYSA-N Brc1cc(-c2nnc(-c3ccncc3)o2)[nH]c1Br chembl_34, spark 6.0 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HLQQIHMOHIRUSP-AATRIKPKSA-N Brc1cc(-c2nnc(/C=C/C3=COc4ccccc4C3)o2)[nH]c1Br chembl_34, spark 6.0 5.5 5.0 6.0 [] [] [] gram-positive +FZBBDCVYOQGMJV-UHFFFAOYSA-N Sc1nnc(-c2cc(Br)c(Br)[nH]2)o1 chembl_34, spark 5.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +BDDPQRRDZYWBQR-UHFFFAOYSA-N CSc1nnc(-c2cc(Br)c(Br)[nH]2)o1 chembl_34, spark 5.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +BXZQKMRLEZLNME-UHFFFAOYSA-N CCSc1nnc(-c2cc(Br)c(Br)[nH]2)o1 chembl_34, spark 5.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +YUVGEMMQYPFSJJ-UHFFFAOYSA-N Brc1cc(-c2nnc(Sc3ccccc3)o2)[nH]c1Br chembl_34, spark 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RVKVKBDAACRFAA-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc(Br)c(Br)[nH]2)o1)c1ccccc1 chembl_34, spark 5.0 5.5 6.0 6.0 [] [] ['Alkaloids'] fungi +DSSRXANDQKPNML-ATRNFBLSSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccccc3)cc2)S1 chembl_34 3.5 3.5 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SICLGDJSNAKAHK-SAYABCIWSA-N Cc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NQMYHSBZVUVLDA-BAAVZFHOSA-N COc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NDXZCEKJFXNYOY-VSIFMREISA-N COc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LULMUXFXDSSSRB-LFXKSGLVSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccccc3O)cc2)S1 chembl_34 3.0 3.5 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VFSOLERTOZBNNJ-JRVPMJJVSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2)S1 chembl_34 4.0 3.5 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JQHLZFWNJHIITN-WIXUPIFPSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)S1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SKPGNAWQNLXDLZ-GIADAODISA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cc(O)ccc3O)cc2)S1 chembl_34 3.5 3.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KINJBTOXVUVUJY-YNOOQSKBSA-N Cc1ccc(O)c(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MFORKUOFQIZSEM-LFXKSGLVSA-N Cc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1O chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WAOSOHCIFCWCTE-OAXSMGAZSA-N Nc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CAOMAMUWHFKAFN-JRVPMJJVSA-N Nc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CTZHQXHSDYIAKM-OAXSMGAZSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccc([N+](=O)[O-])c3)cc2)S1 chembl_34 4.0 4.0 4.0 fungi +IYQFFIBETKPXGF-JRVPMJJVSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)cc2)S1 chembl_34 3.0 3.0 3.5 fungi +HWMGOBJMTSFTIK-OAXSMGAZSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccc(Cl)c3)cc2)S1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DUWFBADFFMWSBO-JRVPMJJVSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)S1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PSGULXDJLJDOOM-OAXSMGAZSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)S1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SXGBAQLRAPZLRG-JRVPMJJVSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)S1 chembl_34 4.5 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LNOYTABGBIPPDO-OIAIYLQQSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)cc2)S1 chembl_34 5.0 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YSFNZRGXZUYEIG-XDOICYCNSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccs3)cc2)S1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HYQMSCUQLQZEFP-UVBRKHIMSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccccn3)cc2)S1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FCUIXCZLXTZLBE-SPFIUAHJSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccnc3)cc2)S1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WTRFLVQGAWYZQS-FTTJZNGKSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc4ccccc4c3)cc2)S1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PPLWDAXRFLMWMW-FQQRUHGCSA-N O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)S1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JIDUAWQCOGSNOJ-QURYNSDTSA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc6ccccc6c5S[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HWPIUEHQUVXHPC-LDFRUJJQSA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc6ccccc6c5S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LPSFEQFCYJAXMC-FKJXDYBKSA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc6ccccc6c5S[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5NC(C)=O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OWHVZDHFLUCVCG-PXPTYPKCSA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc6ccccc6c5Sc5ccccc5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XIAUJWAXTRRBHO-PXPTYPKCSA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc6ccccc6c5Sc5nc6ccccc6s5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JATFTLSZZRCKMM-DZGNMCRXSA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc6ccccc6c5Sc5ncccn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HOOBAMIMJDKRBS-RPYZOPPDSA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc6cc7ccccc7cc6c5Sc5ccccc5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZZGOHQXDPPEMME-PTICVYIASA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](n5cc6cc7ccccc7cc6c5Sc5ncccn5)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UIRZFGCVXVHMJK-UHFFFAOYSA-N COc1ccc2oc(N3CCN(c4ccccc4)CC3)cc(=O)c2c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OLCKNUQHJOQQCY-UHFFFAOYSA-N COc1ccc2oc(N3CCN(c4ccccc4)CC3C#N)cc(=O)c2c1 chembl_34 4.5 4.0 5.0 fungi +SGVCCVQANVJHLX-UHFFFAOYSA-N COc1ccc2oc(N3CCN(c4ncccn4)CC3)cc(=O)c2c1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZRJFEXLWBNZPJQ-UHFFFAOYSA-N COc1ccc2oc(N3CCN(Cc4ccccc4)CC3)cc(=O)c2c1 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +LZCJAWFGZZRSGX-UHFFFAOYSA-N CCN1CCN(c2cc(=O)c3cc(OC)ccc3o2)CC1 chembl_34 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +IHLDXBWJZKTBPX-UHFFFAOYSA-N COc1ccc2oc(N3CCN(C)CC3)cc(=O)c2c1 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +IXNHRHHUAANOLI-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc(=O)c4cc(OC)ccc4o3)CC2)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +VMOFBPPLIBGQRK-UHFFFAOYSA-N COc1ccc2oc(N3CCOCC3)cc(=O)c2c1 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +NPKJGJHPEUMLGE-UHFFFAOYSA-N COc1ccc2oc(NCCN3CCCC3)cc(=O)c2c1 chembl_34 5.0 5.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +CMGMYGGXUCBCFL-UHFFFAOYSA-N COc1ccc2oc(NC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1 chembl_34 5.0 5.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +NNBJNYBKJKVMMM-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(CN3CCN(c4ccccc4)CC3)oc2c1 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +MIUKJPQSUFWBKF-UHFFFAOYSA-N COc1ccc(N2CCN(Cc3cc(=O)c4c(OC)cc(OC)cc4o3)CC2)cc1 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +PYSFTUOMEWTJGN-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(CN3CCN(C(C)=O)CC3)oc2c1 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +DHDNBIYEOXCWPZ-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(CN3CCN(C)CC3)oc2c1 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +DKSZICIFDXPPCL-UHFFFAOYSA-N CCN1CCN(Cc2cc(=O)c3c(OC)cc(OC)cc3o2)CC1 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +ZURSVLMFMBKECE-RMKNXTFCSA-N COc1cc(OC)c2c(=O)cc(CN3CCN(C/C=C/c4ccccc4)CC3)oc2c1 chembl_34 5.0 5.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +YXIRHPHKRMSTMP-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(CNC3CCN(Cc4ccccc4)CC3)oc2c1 chembl_34 5.0 5.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +FUIDPMUSAFOMQD-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(CN3CCN(c4ccccn4)CC3)oc2c1 chembl_34 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +BPKFKTOZZPRDNN-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(CN3CCOCC3)oc2c1 chembl_34 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +WXKJMGRPWYRHRA-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(CN3CCN(c4ncccn4)CC3)oc2c1 chembl_34 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +XVZZQVCLOLOSPF-ZHZFMGIYSA-N C=CCN1[C@@H](c2ccccc2)C(C)(C)/C(=N/OCc2ccccc2)C[C@H]1c1ccccc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +VNSHPZPQICHJCP-NXTSTIJBSA-N C=CCN1[C@H](c2ccccc2)C/C(=N\OCc2ccccc2)[C@@H](CC)[C@@H]1c1ccccc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UHCRBPBWWYAOOQ-KFBQUEQJSA-N C=CCN1[C@H](c2ccccc2)[C@@H](C)/C(=N/OCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YKBYDXKDAXFCTR-QPVQHMNXSA-N C=CCN1[C@@H](c2ccccc2)C/C(=N/OCc2ccccc2)C[C@H]1c1ccccc1 chembl_34 4.5 4.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LJYMFFFDQCQVJZ-UVXRALSHSA-N C=CCN1[C@H](c2ccc(OC)cc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccc(OC)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +HYHBRDLOXQSGFQ-GMTDJDTASA-N C=CCN1[C@H](c2ccc(Cl)cc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccc(Cl)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +RVTJWSOSJOUQSX-JXYDWYSRSA-N C=CCN1[C@H](c2ccc(C)cc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YHHOJYNEDNTXPM-MVMYERTDSA-N C=CCN1[C@H](c2ccccc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1 chembl_34 4.5 5.0 4.0 [] [] ['Alkaloids'] gram-negative +QAEXAFNJBRYEBZ-HJJINEBHSA-N C=CCN1[C@@H](c2ccccc2)C(C)(C)/C(=N/O)C[C@H]1c1ccccc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +DZPGJOUQIJUFIZ-PGKFVFNCSA-N C=CCN1[C@H](c2ccccc2)C/C(=N\O)[C@@H](CC)[C@@H]1c1ccccc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +PWYIQRXSQVXFAC-PYGZXDJBSA-N C=CCN1[C@H](c2ccccc2)[C@@H](C)/C(=N/O)[C@@H](C)[C@@H]1c1ccccc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FTUAHRUMRWISLF-PRYOYRDJSA-N C=CCN1[C@@H](c2ccccc2)C/C(=N/O)C[C@H]1c1ccccc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +OUTPDDGPQLCCSQ-SWJNOBMZSA-N C=CCN1[C@H](c2ccc(OC)cc2)C/C(=N\O)[C@@H](C)[C@@H]1c1ccc(OC)cc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +GBHOPUBPDUOXEU-QTZOHWOPSA-N C=CCN1[C@H](c2ccc(Cl)cc2)C/C(=N\O)[C@@H](C)[C@@H]1c1ccc(Cl)cc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +FGOAYHNVZVPXRA-JCZZETIUSA-N C=CCN1[C@H](c2ccc(C)cc2)C/C(=N\O)[C@@H](C)[C@@H]1c1ccc(C)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +ZPNPMEBIZSISCL-MGKCPMNASA-N C=CCN1[C@H](c2ccccc2)C/C(=N\O)[C@@H](C)[C@@H]1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +NIGMYUZXIALJOI-FPOVZHCZSA-N C=CCN1[C@@H](c2ccccc2)C(C)(C)C(=O)C[C@H]1c1ccccc1 chembl_34 4.5 5.0 4.0 [] [] ['Alkaloids'] gram-negative +LKQCCYDUOWMKOX-URVUXULASA-N C=CCN1[C@H](c2ccccc2)CC(=O)[C@@H](CC)[C@@H]1c1ccccc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +NIFYNYGTKVSMNZ-BTYSMDAFSA-N C=CCN1[C@H](c2ccccc2)[C@@H](C)C(=O)[C@@H](C)[C@@H]1c1ccccc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZKQFGVRAOKOGKT-BGYRXZFFSA-N C=CCN1[C@@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1 chembl_34 4.5 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +TXOQPHZSRZAVCM-XORNHQRDSA-N C=CCN1[C@H](c2ccc(OC)cc2)CC(=O)[C@@H](C)[C@@H]1c1ccc(OC)cc1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XFTLJSZGJCBORG-XWRIVVANSA-N C=CCN1[C@H](c2ccc(Cl)cc2)CC(=O)[C@@H](C)[C@@H]1c1ccc(Cl)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HRYOGSFOMCKLTF-RZFNWQHOSA-N C=CCN1[C@H](c2ccc(C)cc2)CC(=O)[C@@H](C)[C@@H]1c1ccc(C)cc1 chembl_34 4.0 5.0 5.0 [] [] [] fungi +BNKSNISYSWZBJC-LKUPVBHCSA-N C=CCN1[C@H](c2ccccc2)CC(=O)[C@@H](C)[C@@H]1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +QKPDZHYSSSJFQZ-UHFFFAOYSA-N COc1ccc(OC)c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +UNJKVVYDSQJHPB-UHFFFAOYSA-N COc1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c([N+](=O)[O-])cc1OC chembl_34, spark 5.0 5.5 gram-negative +BGRHGSOAOPNDKX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cc5c(cc4[N+](=O)[O-])OCO5)CC3)c(F)cc2c1=O chembl_34, spark 5.0 6.5 6.0 gram-negative +SUUYXWIXJICYMK-UHFFFAOYSA-N COc1cc(Br)c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC chembl_34, spark 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BWYFHPNNADPKBW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5c(c4)OCCO5)CC3)c(F)cc2c1=O chembl_34, spark 5.0 6.0 6.0 [] [] ['Alkaloids'] gram-negative +LQOGJSSHUZPECK-UHFFFAOYSA-N COc1ccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 chembl_34, spark 5.0 6.0 6.0 [] [] ['Alkaloids'] gram-negative +NHZZFIIPROWWQJ-UHFFFAOYSA-N COc1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(OC)c1 chembl_34, spark 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +DCBVVSSLZZMNEF-UHFFFAOYSA-N COc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1OC chembl_34, spark 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +ULZBXZPUJITRPD-UHFFFAOYSA-N COc1ccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XSXXDQZYKAENDJ-ZLGHQEETSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/Cc2ccccc2)N3C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MIQGAXRACWCFME-NOLGUZRBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/Cc2ccccc2)N3C)[C@](C)(OC)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KCCKRCSOWQBNCJ-LHLLYARLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/c2cccc4ccccc24)N3C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FHBYISUXZBAICW-UVVRMZIJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/C(C)C)N3C)[C@](C)(OC)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BVHDWNPLCMIFRB-RWYDHJPNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/C(C)C)N3C)[C@@](C)(OC)C/C(C)=C2/O[C@@]1(C)C=C2C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +BYVOSYMFRFEAHF-DEPYQJDZSA-N CC/N=C1/O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@]4(C)C=C(C)/C(=C(/C)C[C@]3(C)OC)O4)O[C@H](C)C[C@@H]2N1C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +GNJLONFCNINQFT-IFDWFQLKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2O/C(=N/Cc2ccccc2)N3C)[C@@](C)(OC)C/C(C)=C2/O[C@@]1(C)C=C2C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NYRCJRKJVHUNAR-UHFFFAOYSA-N COc1ccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(Cl)c1OC chembl_34, spark 4.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +APDAPGJZSZBQGR-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(F)cc2c1=O chembl_34, spark 5.0 6.0 6.0 [] [] ['Alkaloids'] gram-negative +SWMVHOBFSKYHIL-UHFFFAOYSA-N COc1ccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(OC)c1OC chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KNKXUUOLURWKKV-UHFFFAOYSA-N COc1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(OC)c1OC chembl_34, spark 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +QYLMPCKNIBCEBJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(OCc5ccccc5)cc4)CC3)c(F)cc2c1=O chembl_34, spark 4.5 5.0 4.0 [] [] ['Alkaloids'] gram-negative +RYZLDYVLOGAVOP-UHFFFAOYSA-N COc1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)ccc1OCc1ccccc1 chembl_34, spark 4.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +ZEIULIVASNZVPU-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O chembl_34, spark 5.0 6.0 6.0 [] [] ['Alkaloids'] gram-negative +UFUKAJNKCPQGRO-DAFODLJHSA-N Clc1ccc2nc(/C=C/c3ccncc3)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AJXFQEBRXDBEAV-FNORWQNLSA-N C(=C/c1ccc2ccccc2n1)\c1ccncc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AQBUNPWMHNDBKJ-ZZXKWVIFSA-N Clc1ccc2nc(/C=C/c3cccnc3)ccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LUHTXESUYWNUHX-VQHVLOKHSA-N C(=C/c1ccc2ccccc2n1)\c1cccnc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GIWBDMSJMYOUCC-BQYQJAHWSA-N Fc1ccc2nc(/C=C/c3ccccn3)ccc2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GZGPLLQZNCEPHF-UHFFFAOYSA-N Clc1cccc2ccc(-c3ccncc3)nc12 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BHSKGGKTLVDSMS-UHFFFAOYSA-N Clc1ccc2nc(-c3ccncc3)ccc2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KLLSOLHHMQILEU-UHFFFAOYSA-N Cc1ccc2nc(-c3ccncc3)ccc2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VRAJYYWVOKKUIM-UHFFFAOYSA-N Fc1ccc2nc(-c3cccnc3)ccc2c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +TXPCCOKHGMUTJZ-UHFFFAOYSA-N Clc1ccc2nc(-c3cccnc3)ccc2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GTBBRBOEDKWBDJ-UHFFFAOYSA-N CCc1ccc2nc(-c3ccccn3)ccc2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PVQZLFGKXHAYPL-FHZYATBESA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc[se]4)C[C@@H]3C(=O)O)c2c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PVQZLFGKXHAYPL-FRGLQRNOSA-N COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccc[se]4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DSLCRNMTGWECHB-FHZYATBESA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DSLCRNMTGWECHB-FRGLQRNOSA-N COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OBQBIMNTUMZYOU-FHZYATBESA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OBQBIMNTUMZYOU-FRGLQRNOSA-N COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccco4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AAZICXVFEMNNFC-RPGGLDLESA-N COc1ccc2nccc(C(O)CC[C@@H]3CCN(CCC(=O)N4CCCCC4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HIVIYQQTTLILJI-UWSIMGETSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc(C#N)[se]4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 gram-positive +ZMMAPKQKVSFQNN-OUPRXKBMSA-N COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CCSc4ccc(C=O)[se]4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PUFBHLGQSSASJH-BUVFEPMLSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc(C(F)F)[se]4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XRHUQKZDFXUADD-UHFFFAOYSA-N C=CCC1Cc2c(c3ccccc3c3nc4ccccc4nc23)OC1(C)C chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NURXYTHRMAQSNV-UHFFFAOYSA-N CC(C)(C)c1cn(CC(O)c2ccc(Cl)cc2Cl)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KXOLLEQTMBTVOH-UHFFFAOYSA-M COc1cc2cc3c4cc(-c5ccccc5)c(OC)cc4cc[n+]3cc2cc1OC.[Cl-] chembl_34 4.0 gram-positive +OCPICYSEMDSXIP-UHFFFAOYSA-M CC(=O)OS(=O)(=O)[O-].COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC chembl_34 5.0 gram-positive +VMLRYIUCKRERQU-UHFFFAOYSA-M COc1cc2cc[n+]3cc4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC.[Cl-] chembl_34 5.0 gram-positive +HWDFFFXVTOWMHK-UHFFFAOYSA-M COc1cc2cc3c4cc(-c5ccccc5)c(OC)c(OC)c4cc[n+]3cc2cc1OC.[Cl-] chembl_34 5.0 gram-positive +LTWFIUJMJLLXCK-UHFFFAOYSA-M CC(=O)OS(=O)(=O)[O-].COc1cc2c(C)[n+]3ccc4c(OC)c(OC)ccc4c3cc2c(-c2ccc(-c3ccccc3)cc2)c1OC chembl_34 5.0 gram-positive +VTPZMPRBZOZUCH-UHFFFAOYSA-M COc1cc2c[n+]3ccc4c(OC)c(OC)ccc4c3cc2c(-c2ccc(-c3ccccc3)cc2)c1OC.[Cl-] chembl_34 5.0 gram-positive +MSGXBXSCXLCALU-UHFFFAOYSA-M CC(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5ccccc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC chembl_34 5.0 gram-positive +HBRCGVQNIBLKOW-UHFFFAOYSA-M COc1cc2cc3c4cc(-c5ccc(C)cc5)c(OC)cc4cc[n+]3cc2cc1OC.[Cl-] chembl_34 5.0 gram-positive +FKYFHDSLMGVEBV-UHFFFAOYSA-M CC(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5cccc6ccccc56)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC chembl_34 5.5 gram-positive +DPCLKLVFVOGZBH-UHFFFAOYSA-M COc1cc2cc3c4cc(-c5cccc6ccccc56)c(OC)c(OC)c4cc[n+]3cc2cc1OC.[Cl-] chembl_34 5.0 gram-positive +PNVBRAKOSYIIGF-UHFFFAOYSA-M CC(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC chembl_34 5.5 gram-positive +JKKOFGKSUNKBGL-UHFFFAOYSA-M COc1cc2cc3c4cc(-c5ccc(C(C)(C)C)cc5)c(OC)c(OC)c4cc[n+]3cc2cc1OC.[Cl-] chembl_34 5.0 gram-positive +UOYGPSODUUXNNJ-UHFFFAOYSA-M COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3cc2cc1OC.[Cl-] chembl_34 5.5 gram-positive +HUNBGORNKSXLKJ-UHFFFAOYSA-M CC(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5ccc(C)cc5)c(OC)cc4cc[n+]3c(C)c2cc1OC chembl_34 5.0 gram-positive +GQNMQFYPSDBMMY-UHFFFAOYSA-M CC(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5ccccc5)c(OC)cc4cc[n+]3c(C)c2cc1OC chembl_34 5.0 gram-positive +OFBRMXMDEXMAJU-UHFFFAOYSA-M CC(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5ccc(C(C)(C)C)cc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC chembl_34 5.5 gram-positive +OWLVWPJCBOCOHX-UHFFFAOYSA-M CC(C)C(=O)OS(=O)(=O)[O-].COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C(C)C)c2cc1OC chembl_34 6.0 gram-positive +XOXVGZCHWQFPRV-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.75 4.0 gram-negative +RXKBPTMZMRWYTB-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 fungi +VNJUBBWSZCEOLI-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2[N+](=O)[O-])cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 fungi +SPDKKFHNRBINFU-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccc(F)cc2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WEBAQMFMWRHDHI-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2cccc(F)c2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SNXLWPMBPNRBAQ-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2F)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 4.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IQHCITDXVILTOF-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccc(Cl)cc2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NXGKDYQPPRXLLT-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2Cl)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CMWFWHQEMKRMAW-UHFFFAOYSA-N COc1ccc(-c2cc(-c3cc4cc(F)ccc4nc3Cl)nc(NC(=O)CN3CCOCC3)n2)cc1 chembl_34, spark 3.5 3.25 3.0 [] [] ['Alkaloids'] gram-positive +NFBPUQMXXCXAGG-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccc(O)cc2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PDPNWXSWBJOFET-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2O)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +CSZCABDAZVMTJM-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2)cc(-c2cc3cc(F)ccc3nc2Cl)n1 chembl_34, spark 3.5 3.75 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CSQHLFAISFAFAQ-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 4.0 4.0 4.0 fungi +IIVMLFOLWVMQJO-UHFFFAOYSA-N O=C1CSC(N2N=C(c3cccc([N+](=O)[O-])c3)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 3.0 3.75 4.0 fungi +SCVMHKVJMLBRMM-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccccc3[N+](=O)[O-])CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 4.5 5.0 5.0 fungi +UTEKUXWOQMTIJU-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MWMWNROGRSQSKR-UHFFFAOYSA-N O=C1CSC(N2N=C(c3cccc(F)c3)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 3.0 3.25 3.0 [] [] ['Alkaloids'] gram-negative +NEEJYLAIVZWZOW-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccccc3F)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 4.0 4.75 4.0 [] [] ['Alkaloids'] gram-negative +ATYDGPMDHNUBHX-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 4.0 3.25 4.0 [] [] ['Alkaloids'] fungi +DXIPGFDWJFIASG-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccccc3Cl)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +TYNYJJIPBWDGMP-UHFFFAOYSA-N COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cc4cc(F)ccc4nc3Cl)C2)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +URRWSVKEDRFUCA-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccc(O)cc3)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 3.5 3.25 3.0 [] [] ['Alkaloids'] gram-positive +SIGPUGLHLRCUEL-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccccc3O)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 3.0 3.75 3.0 [] [] ['Alkaloids'] gram-negative +YVHUHENKBGLDRJ-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccccc3)CC2c2cc3cc(F)ccc3nc2Cl)=N1 chembl_34, spark 3.0 3.25 3.0 [] [] ['Alkaloids'] gram-negative +QZZBSWURPZYLHD-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccccc4C#N)cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 fungi +YLXSIFVLVMRPPV-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DRJHIMZAFMOOIJ-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)C2)cc1OC chembl_34 4.5 4.5 4.5 [] [] ['Alkaloids'] fungi +AKBDWYUXOMPCLP-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)C2)cc1OC chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +HPHVUTVHDVFZLO-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3)C2)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SWKBDLZGOWTUQK-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Br)cc3)C2)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RNTXJZJVGJCRGQ-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)C2)cc1OC chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +LATIUONNKAGHTQ-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3)C2)cc1OC chembl_34 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +VASRZURHAHKUHZ-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=S)Nc4ccc(C#N)cc4)cc3)C2)cc1OC chembl_34 4.0 4.5 4.5 fungi +WTYMRPUGXVPNBV-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2ccc(C3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)cc2)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +KKVCSJULWUMSRA-UHFFFAOYSA-N COc1cccc(NC(=S)Nc2ccc(C3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)cc2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AKDWYWDIRJSIIU-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=S)Nc4ccc(Cl)cc4)cc3)C2)cc1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +AYYODZUOBHDHGW-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=S)Nc4ccccc4F)cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XATPVBBPYWSHHD-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccc(C(C)C)cc4)cc3)C2)cc1OC chembl_34 4.5 4.5 5.0 [] [] [] fungi +BYSYJAFMZXURPS-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)C2)cc1OC chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +BIKGPJOUPTWMCW-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FHBFLOQJMDTAII-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)C2)cc1OC chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +PBHDFWPGXOMFHO-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KVBUQDWSZOVWML-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4Cl)cc3)C2)cc1OC chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +BSLNVYHGRRTJBD-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccc(C)c(C)c4)cc3)C2)cc1OC chembl_34 4.0 [] [] [] fungi +LFXNWTARBBTGOQ-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4ccccc4F)cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IPRKTHQAPXAQJU-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 fungi +SEKXMPPRABLNTQ-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(OC)c(OC)c4)cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YBFSGTFIAVLHPJ-UHFFFAOYSA-N COc1ccccc1NC(=S)Nc1ccc(C2CC(c3ccc(OC)c(OC)c3)=NN2C(C)=O)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +KWNPZCHECQKORH-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=S)Nc4ccc(F)cc4)cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MDHBMIKHPHSPFF-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4cccc(Cl)c4F)cc3)C2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HASYJTSNJVEZJN-WEVVVXLNSA-N COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC chembl_34 4.0 4.0 4.0 fungi +AGPFARDCIUVFFH-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=S)Nc4ccccc4C(F)(F)F)cc3)C2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GPRXKWDEZCCSFL-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4cc(F)ccc4C)cc3)C2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HFLLGMZSIRKBJZ-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3ccc(N)cc3)C2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +IAOFPTKYKOAKGZ-CRWQHXLTSA-N CC(=O)O[C@@H]1C[C@]23C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]5(C)[C@H]4CC[C@H]2[C@@](C)(COC3O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 7.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +IVJNGIJKWZBBKF-LPSHSHDXSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@@]4(C)CCCN4C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 7.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +XQJBAZVVFSSTDB-RLMQNPQRSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@@]4(C)CCCN4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 7.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +ZJBYOJIEOKSZJY-HJPHSFJZSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@H]4CCCN4C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Alkaloids', 'Terpenoids'] fungi +GQGZKTYWGITQBN-FJJFDIRNSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@H]4CCCN4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +ZJBYOJIEOKSZJY-CTDFECGVSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@@H]4CCCN4C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Alkaloids', 'Terpenoids'] fungi +GQGZKTYWGITQBN-CUINCDKWSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@@H]4CCCN4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +NNYJNCHBEONYEU-XMGWYVLISA-N CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)(C)C chembl_34 8.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +UXZJOVOZTJESLL-UHFFFAOYSA-N CC(CCc1cc(-c2cccc(F)c2F)no1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.75 [] [] ['Alkaloids'] gram-negative +NXOTUZBMBWOEIM-MRXNPFEDSA-N COc1cccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)on2)c1F chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +DJLDAJVHUGRNKZ-MRXNPFEDSA-N COc1ccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)on2)c(F)c1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +OMCCRZYPUNCTEJ-UHFFFAOYSA-N Cc1ccc(-c2cc(CCC(C)(C(=O)NO)S(C)(=O)=O)on2)cc1 chembl_34, spark 6.0 [] [] [] gram-negative +SIUYFAFARGZKKQ-UHFFFAOYSA-N CC(CCc1cc(-c2ccccc2F)on1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] [] gram-negative +JAZICKKQBWPPLG-MRXNPFEDSA-N COc1ccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)no2)c(F)c1 chembl_34, spark 6.0 [] [] [] gram-negative +XCJCGAILNBTULO-CQSZACIVSA-N C[C@@](CCn1cc(-c2cccc(F)c2F)nn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +HLRBMENBARUJAY-OAHLLOKOSA-N COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)c(Cl)c1 chembl_34, spark 5.5 [] [] ['Alkaloids'] gram-negative +UIJWTGZZLINWHO-CQSZACIVSA-N C[C@@](CCn1cc(-c2cccc(Cl)c2Cl)nn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.25 [] [] ['Alkaloids'] gram-negative +BNYSJQADUYPVAS-CQSZACIVSA-N C[C@@](CCn1cc(-c2ccc(F)c(F)c2)nn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.5 [] [] ['Alkaloids'] gram-negative +AMWYDYWCVJXLKY-CQSZACIVSA-N C[C@@](CCn1cc(-c2ccc(Cl)c(Cl)c2)nn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +JSBHAUGRDWMDAL-OAHLLOKOSA-N Cc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)cc1 chembl_34, spark 5.5 [] [] ['Alkaloids'] gram-negative +YFZPUFYXZVVJGS-OAHLLOKOSA-N COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)nn2)c(F)c1 chembl_34, spark 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UFKDEORCGBOJEB-CQSZACIVSA-N C[C@@](CCn1cc(-c2ccc(Cl)c(F)c2)nn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.25 [] [] ['Alkaloids'] gram-negative +QBLLUACBDAWZPY-CQSZACIVSA-N C[C@@](CCn1cc(-c2ccc(Cl)cc2F)nn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +WTIQKPJDDGRLJD-UHFFFAOYSA-N CC(CCn1ncc(-c2ccccc2)n1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +NPCYFOOTFLLTOD-UHFFFAOYSA-N CC(CCc1nc(-c2ccccc2)no1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] [] gram-negative +KJIYXYMJPYCDNR-UHFFFAOYSA-N CC(CCc1cnn(-c2ccccc2)c1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.5 [] [] ['Alkaloids'] gram-negative +GHXKGOQPNLERJG-UHFFFAOYSA-N CC(CCc1cn(-c2ccccc2)nn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +ROEVKJVBBBDZBY-OAHLLOKOSA-N C[C@@](CCc1cc(-c2ccccc2)no1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] [] gram-negative +HADRFJLXOJPPBT-OAHLLOKOSA-N C[C@@](CCn1cc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YIVYYAFOIOZMKJ-CQSZACIVSA-N C[C@@](CCn1cc(-c2ccccc2)nn1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +NKXXDRHXPHFZJV-OAHLLOKOSA-N C[C@@](CCc1cc(-c2ccccc2)on1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] [] gram-negative +CVXUCGSXHDPRDD-UHFFFAOYSA-N CC(CCc1cc(-c2cccc(Cl)c2Cl)on1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.5 [] [] [] gram-negative +HIQCKZQCRKKTHS-UHFFFAOYSA-N CC(CCc1cc(-c2ccccc2)n[nH]1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +IHXXBLQXHJHYKZ-UHFFFAOYSA-N CC(CCc1nnc(-c2ccccc2)[nH]1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +HCAKSFLTMKRPJR-UHFFFAOYSA-N CC(CCc1cc(-c2cccc(F)c2)on1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] [] gram-negative +AYQBQRLORVSLOX-FCAIOGLGSA-N C[C@@H]1C[C@]23CC[C@@H]4[C@]5(C)CCC[C@]4(C)C(=O)OCCCOC(=O)CC(=O)OCCCOC(=O)[C@]4(C)CCC[C@@]6(C)[C@@H]7CC[C@@]8(C[C@@]7(CC[C@@H]64)C[C@@H]8C)OC(=O)CCCCCCCCC(=O)O[C@]1(CC[C@@H]25)C3 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +GKENUENDCMDERD-YOAICWBASA-N C[C@@H]1C[C@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)O)[C@H]2CC[C@@]1(OC(=O)CCCCCCCCC(=O)O)C3 chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +HGJYDJTZVSYCNN-AFTGFDCTSA-N C[C@@H]1C[C@]23CC[C@@H]4[C@]5(C)CCC[C@]4(C)C(=O)OC(=O)[C@]4(C)CCC[C@@]6(C)[C@@H]7CC[C@@]8(C[C@@]7(CC[C@@H]64)C[C@@H]8C)OC(=O)CCCCCCCCC(=O)O[C@]1(CC[C@@H]25)C3 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +RGIBRXFBHVNIRW-AFTGFDCTSA-N C[C@@H]1C[C@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)O)[C@H]2CC[C@@]1(OC(=O)CCCCCCCCC(=O)O[C@]12CC[C@@H]4[C@](CC[C@H]5[C@@]4(C)CCC[C@@]5(C)C(=O)O)(C[C@@H]1C)C2)C3 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +CTWXTEQZNOVRDY-QZDVMXGCSA-N C[C@@H]1C[C@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)O)[C@H]2CC[C@@]1(OC(=O)CCCCCCC(=O)O[C@]12CC[C@@H]4[C@](CC[C@H]5[C@@]4(C)CCC[C@@]5(C)C(=O)O)(C[C@@H]1C)C2)C3 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ZKDHOOBYKTWRBR-TVKWHQOASA-N C[C@@H]1C[C@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)O)[C@H]2CC[C@@]1(OC(=O)CC(=O)O[C@]12CC[C@@H]4[C@](CC[C@H]5[C@@]4(C)CCC[C@@]5(C)C(=O)O)(C[C@@H]1C)C2)C3 chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +IFPMHMGUNJWBIN-KDGPSCGRSA-N C[C@]12CC[C@H]3[C@@]4(CC[C@@H]5[C@]3(C)CCC[C@]5(C)C(=O)OCCCOC(=O)CC(=O)OCCCOC(=O)[C@]3(C)CCC[C@@]5(C)[C@@H]6CC[C@@]7(C)C[C@]6(CC[C@@H]53)C[C@H]7OC(=O)CCCCCCCCC(=O)O[C@H]1C4)C2 chembl_34 6.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +FAGPSBNGKUUZJL-RTDVNENASA-N C[C@]12CC[C@H]3[C@](CC[C@@H]4[C@]3(C)CCC[C@]4(C)C(=O)O)(C[C@@H]1OC(=O)CCCCCCCCC(=O)O[C@@H]1C[C@]34CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(=O)O)[C@@H]3CC[C@@]1(C)C4)C2 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ZEJOPQYQHZZEOY-NVPPTLGKSA-N C[C@]12CC[C@H]3[C@](CC[C@@H]4[C@]3(C)CCC[C@]4(C)C(=O)O)(C[C@@H]1OC(=O)CCCCCCC(=O)O[C@@H]1C[C@]34CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(=O)O)[C@@H]3CC[C@@]1(C)C4)C2 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +YSLBFVHDGIBQFA-MEPDJVCGSA-N C[C@]12CC[C@H]3[C@](CC[C@@H]4[C@]3(C)CCC[C@]4(C)C(=O)O)(C[C@@H]1OC(=O)CC(=O)O[C@@H]1C[C@]34CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(=O)O)[C@@H]3CC[C@@]1(C)C4)C2 chembl_34 5.0 ['Beyerane diterpenoids', 'Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +FFDZEKYNUVRVOG-SBPXRTMWSA-N C[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3 chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +KFVUFODCZDRVSS-XGBBNYNSSA-N C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2 chembl_34 4.0 ['Beyerane diterpenoids', 'Kaurane and Phyllocladane diterpenoids', 'Norkaurane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +JYJKOWWSKTWAJA-RTWAWAEBSA-N N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OPFCNFCPNQBDKS-DENIHFKCSA-N COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](OC)C3)c2c1 chembl_34 7.5 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LRGCXHCITUNWDC-RDPSFJRHSA-N COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XCLSBAOOCPECMX-NFBKMPQASA-N CO[C@@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2 chembl_34 7.0 6.0 gram-positive +XMIYZMBRDBBHKC-OFVILXPXSA-N CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2 chembl_34 6.5 5.0 gram-positive +OPFCNFCPNQBDKS-KNQAVFIVSA-N COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1 chembl_34 7.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LRGCXHCITUNWDC-YKSBVNFPSA-N COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](OC)C3)c2c1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XCLSBAOOCPECMX-OFNKIYASSA-N CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1ccc2c(n1)NC(=O)CO2 chembl_34 6.5 5.5 gram-positive +XMIYZMBRDBBHKC-BWKNWUBXSA-N CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2 chembl_34 7.0 5.0 gram-positive +CWTNGAPXMSGUOV-TZIWHRDSSA-N COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JSYFJFPXKDQANW-QUCCMNQESA-N COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](O)C3)c2c1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +JSYFJFPXKDQANW-AZUAARDMSA-N COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +CWTNGAPXMSGUOV-CTNGQTDRSA-N COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CWTNGAPXMSGUOV-PZJWPPBQSA-N COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1 chembl_34 8.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VECMGBHRDUHGHR-CTNGQTDRSA-N N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](O)C3)c2c1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VECMGBHRDUHGHR-PZJWPPBQSA-N N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1 chembl_34 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PAHMIIXOZFIUNC-IRLDBZIGSA-N N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2c1 chembl_34 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PAHMIIXOZFIUNC-RBBKRZOGSA-N N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2c1 chembl_34 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KCQSATGYEXNLEM-ROUUACIJSA-N COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1 chembl_34 7.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZGGXASXXNNQBCO-OALUTQOASA-N COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +JYJKOWWSKTWAJA-SFTDATJTSA-N N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1 chembl_34 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KCQSATGYEXNLEM-ZWKOTPCHSA-N COc1ccc2ncc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1 chembl_34 7.5 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KCQSATGYEXNLEM-MSOLQXFVSA-N COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](F)C3)c2c1 chembl_34 7.5 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XELZYICHKGKZBS-VQTJNVASSA-N N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1 chembl_34 7.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JYJKOWWSKTWAJA-LEWJYISDSA-N N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](F)C3)c2c1 chembl_34, spark 7.0 6.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VQECILSOQQFMKP-UHFFFAOYSA-N COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 chembl_34, spark 7.75 6.5 [] [] ['Alkaloids'] gram-positive +SEYRFRYGJGGXBD-UHFFFAOYSA-N N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 chembl_34 7.5 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WMLRSYORVAKYEV-ZXRKZBAXSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PDSMPJVETIKAKY-AWCRTANDSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCN)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JSWZEGIDHABQNB-SDHOMARFSA-N N=C(N)NC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RCRPLAYVYLOPDK-ZDCRTTOTSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GTHXWPXGWBGBTI-AFEGWXKPSA-N N=C(N)Nc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)NCc2ccccc2)cc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JMQPZRWMIKYSIU-DTXPUJKBSA-N N=C(N)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FQSYEABRICNYNU-QKDODKLFSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RUGYDZPVQAXRMF-DTXPUJKBSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OZCKRVTUFZBKFF-DTXPUJKBSA-N N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PMLJDNTVEAUEMN-AWCRTANDSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCN)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +INFCHNZKBZKKHN-DTXPUJKBSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IZYXKQNGMBFGAC-ZDCRTTOTSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 chembl_34 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PSQNWLAFDYJHCK-AWCRTANDSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XQNOFWOWYTYVID-ZDCRTTOTSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)Cc1ccc(NC(=N)N)cc1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZRHVHKPXXFHRDJ-AFEGWXKPSA-N N=C(N)Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](N)CCCCN)C(=O)NCc2ccccc2)cc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RNUKRQOJXMLLFM-QKDODKLFSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NSRWOIABCVTYFA-ZDCRTTOTSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NOGJIIBPHLIOCD-VAGMZVTLSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JLTGDICULMDMKC-NDEOUHQPSA-N Cc1sc2nc1C(=O)NCc1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CPVGPOWXTGLPAJ-PVNYPEHFSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MJLRCBBNUXWYJU-PVNYPEHFSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)[C@@H](O)CN)c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FEKPDWSYQCMGHS-PVNYPEHFSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)[C@@H]1CO1)c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OSKATUBVCRGESP-PVNYPEHFSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)[C@@H](O)CCl)c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OJDQPTOPUAXTQC-JOOIHEDSSA-N C=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)[C@@H]2CO2)NC(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(=O)c2csc(n2)[C@H]([C@H](OC(C)=O)c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)NC(=C)C(=O)OC chembl_34 4.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CMTKSCQCANDOKB-FKZGLXEFSA-N C=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)[C@@H]2CO2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)NC(=C)C(=O)OC chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AEJUHBJFNMSRSH-IDCBTVCUSA-N C=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)[C@@H]2CO2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)NC(=C)C(=O)OC chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZNNAUCGMAFZTIY-KSJMVKQHSA-N C=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)[C@@H]2CO2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)O chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JXRGXGZWJHFCOH-UHFFFAOYSA-N Cc1nc(N)sc1-c1csc(Nc2ccc(O)cc2)n1 chembl_34 4.0 4.0 [] [] [] gram-positive +LVRAAIKDYFGGMD-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +IUTRDKUXDKXXSW-UHFFFAOYSA-N Cc1nc(N)sc1-c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1 chembl_34 4.0 4.0 [] [] [] gram-positive +JOAXMWDTALNZFE-UHFFFAOYSA-N CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1 chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +CUGSFVWMWXHIAX-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +NPCAOLGLTUVKGG-UHFFFAOYSA-N Cc1nc(N)sc1-c1csc(Nc2ccc(C(=O)O)c(O)c2)n1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +GADNXZSOSSYVIU-FWEHEUNISA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CENBBVPSOFGGNG-UHFFFAOYSA-N NC(=O)c1cc2cc(Br)c(C(F)(F)F)nc2nc1N chembl_34, spark 6.0 5.25 [] [] ['Alkaloids'] gram-positive +KFBVOHKWAMITSW-RXMQYKEDSA-N NC(=O)c1cc2c(N3CC[C@@H](N)C3)c(Br)c(C(F)(F)F)nc2nc1N chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +KXCFRXCFLPXNPU-UHFFFAOYSA-N CN(CCO)c1c(Br)c(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12 chembl_34 5.0 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +IQGRPEBRNQSGLU-RXMQYKEDSA-N NC(=O)c1cc2c(N3CC[C@@H](O)C3)c(Br)c(C(F)(F)F)nc2nc1N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CLLPHNSFZRNSJX-UHFFFAOYSA-N NC(=O)c1cc2c(N3CC(O)C3)c(Br)c(C(F)(F)F)nc2nc1N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MSPHJDZEDIGTNA-UHFFFAOYSA-N NC(=O)c1cc2cc(CO)c(C(F)(F)F)nc2nc1N chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ZXWUBJASPQKEAN-UHFFFAOYSA-N NC(=O)c1cc2cc(Cc3ccccc3)c(C(F)(F)F)nc2nc1N chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WYFKMGWNYCTDTB-UHFFFAOYSA-N NC(=O)c1cc2cc(C3CCCC3)c(C(F)(F)F)nc2nc1N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JFRIRYJINQESAV-UHFFFAOYSA-N NC(=O)c1cc2cc(C3CC3)c(C(F)(F)F)nc2nc1N chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +GHNWGEZWTPYUGH-UHFFFAOYSA-N CC(C)c1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F chembl_34 5.0 5.5 [] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +VEBNTTOHNAQZHY-UHFFFAOYSA-N CCc1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KCIUTALUVWIYQB-UHFFFAOYSA-N C=Cc1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NNZLUABCBVRKIA-UHFFFAOYSA-N Cc1cc2cc(C(N)=O)c(N)nc2nc1C(F)(F)F chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +VHWNVJDEEWKHRE-UHFFFAOYSA-N CC(C)(C)c1nc2nc(N)c(C(N)=O)cc2cc1Br chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DNPFMSQGBACHCZ-UHFFFAOYSA-N Cc1c(Cc2ccncc2)c(Cl)nc2nc(N)c(C(N)=O)cc12 chembl_34 5.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DCVSNQHGWFCKQC-UHFFFAOYSA-N C=CCc1c(Cl)nc2nc(N)c(C(N)=O)cc2c1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WKGLXFCMLHYIGR-UHFFFAOYSA-N Cc1c(Cc2ccccc2)c(Cl)nc2nc(N)c(C(N)=O)cc12 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DJUXHWFERFPFKB-UHFFFAOYSA-N NC(=O)c1cc2c3c(c(Cl)nc2nc1N)CC3 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QVFSLGIUNNGUAI-UHFFFAOYSA-N NC(=O)c1cc2c(-c3ccccc3)cc(C(F)(F)F)nc2nc1N chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WAPKWUZYVZACQU-UHFFFAOYSA-N NCc1cc(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +VCYMODXNPBBSQZ-UHFFFAOYSA-N NC(=O)c1cc2c(CCO)cc(C(F)(F)F)nc2nc1N chembl_34 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +VPRSQFOIOYIMQU-UHFFFAOYSA-N COCCc1cc(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +WIVKACUSUVZUMO-UHFFFAOYSA-N Cc1cc(C(F)(F)F)nc2nc(N)c(C(N)=O)cc12 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +GDZBWWNVZCJLQC-UHFFFAOYSA-N NC(=O)c1cc2ccc(C(F)(F)F)nc2nc1N chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DFLAUKABHIUNGL-UHFFFAOYSA-N NC(=O)c1cc2c(N3CCC(O)CC3)c(Br)c(C(F)(F)F)nc2nc1N chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +FWUCJPCZVONVMT-UHFFFAOYSA-N COc1c(C(CC(C)C)OC)ccc(Oc2c(O)cc(C)cc2CO)c1C(=O)O chembl_34 4.0 4.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] gram-positive +BSFKPIFPKWVNTR-UHFFFAOYSA-N CC(=O)OCc1cc(C)cc(O)c1Oc1ccc(CC=C(C)C)c(O)c1C(=O)O chembl_34 4.0 5.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] gram-negative +PDRSLLCMBAJBJG-NXEQBSQSSA-N C=C1C(=O)[C@]2(OC)C(=O)O[C@@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)[C@H]1O[C@H]24 chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BVDAICNRBGQEJT-PDPGWTCLSA-N C=C1C(=O)[C@]2(OC)C(=O)O[C@@]34C[C@H](C)C(C(=O)O)=C[C@@H]3CCC[C@@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@H]24 chembl_34 4.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RPIPYUHNHLVRBX-KZGKWDQYSA-N CC(=O)C[C@]12C(=O)c3cccc(O)c3C(=O)[C@H]1[C@@]1(O[C@H](C)CC(=O)[C@H]1O)O[C@@H]1CC(=O)O[C@@H]12 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +YETMEGFEJOTNIJ-ZYVHMCLZSA-N CC(=O)C[C@]12C(=O)c3cccc(O)c3C(=O)[C@H]1[C@@]1(O[C@H](C)C[C@H](O)[C@H]1O)O[C@@H]1CC(=O)O[C@@H]12 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +YUPGXNABNFYQMU-UHFFFAOYSA-N Cc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O)cccc1C3=O chembl_34, spark 5.0 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JJOLHRYZQSDLSA-LJQANCHMSA-N C[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1 chembl_34, spark 5.0 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CDBWDMSUWPFBMG-NZSAHSFTSA-N CO[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@@H]12 chembl_34, spark 4.0 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CXDDSWUAYSPFRJ-BPQIPLTHSA-N C[C@]12O[C@H]1[C@H](O)c1c(cc(O)c3c1C(=O)c1cccc(O)c1-3)C2=O chembl_34, spark 5.0 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MKJMPHFMJSZAAX-UHFFFAOYSA-N NC(=O)c1cc2cc(CCc3ccccc3)c(C(F)(F)F)nc2nc1N chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SJHVETLGXHWATM-UHFFFAOYSA-N CC(C)(OCc1ccccc1)c1nc2nc(N)c(C(N)=O)cc2cc1Br chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +OWRJQDHTELCWBM-UHFFFAOYSA-N NC(=O)c1cc2cc(Br)c(C3CCCC3)nc2nc1N chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WKXGYUANKKYRFY-UHFFFAOYSA-N Nc1cc(-c2nc3ccccc3[nH]2)n[nH]c1=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PBUUVJRZGWWXQU-UHFFFAOYSA-N COc1nc2nc(N)nc(N)c2nc1C chembl_34 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +XSOKETBFFFHUKC-UHFFFAOYSA-N COc1cc2c(cc1C)C(=O)C=C1C2=C(C2=Cc3c(cc(O)c4cc(C)c(OC)cc34)C(C)(C)C2=O)C(=O)C1(C)C chembl_34 5.0 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IQMBEHLMUVRKQC-UHFFFAOYSA-N COc1cc2c(cc1C)C(=O)C=C1C2=C(C2=Cc3c(cc(O)c4cc(C)c(O)cc34)C(C)(C)C2=O)C(=O)C1(C)C chembl_34 5.0 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XHMHATOOSRPEOR-UHFFFAOYSA-N COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)C(C1=C2C(=CC(=O)c4cc(C)c(O)cc42)C(C)(C)C1=O)=C3 chembl_34 5.0 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DFDVUOJRRAVNNF-UHFFFAOYSA-N Cc1cc2c(cc1O)C1=C(C3=Cc4c(cc(O)c5cc(C)c(O)cc45)C(C)(C)C3=O)C(=O)C(C)(C)C1=CC2=O chembl_34 5.0 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RCRMDJPRYXRQQD-UHFFFAOYSA-N Cc1cc2ccc3c(c2cc1O)C=C(O)C(=O)C3(C)C chembl_34 4.0 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +LHHLMRGWOMWQSU-UHFFFAOYSA-N COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)C=C3 chembl_34 5.0 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MNULEGDCPYONBU-BOXGPLBDSA-N CC[C@@H]1/C=C/C=C/C[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C chembl_34 5.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +QLIMWTMFHLCREQ-NLHPMFDSSA-N CCCCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@H]1CC[C@@H](CC)/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O2 chembl_34 6.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +XPDGDKXGWFERJN-XDZIDRGISA-N CCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@H](O)CC)O3)O[C@H]1CC[C@@H](CC)/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O2 chembl_34 6.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +WMXKEUFJWWCTRV-UVLVZXPYSA-N CCCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@H]1CC[C@@H](CC)/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O2 chembl_34 6.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +MMWHFGVWWYJORG-YFRKABLKSA-N CCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@H]1CC[C@@H](CC)/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O2 chembl_34 6.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +UQDHWQPVMWPPJY-ISMWXREASA-N CC[C@H]1/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](CC1)[C@H]2CC chembl_34 6.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +KNAZAWGMTPIXBR-ARMWXFDKSA-N CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H](OC)C[C@H](O)[C@H](C)[C@H](O)CC/C=C/C=C/[C@H](CC)CC[C@H](O2)[C@H]1CCC(C)O chembl_34 6.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +KECXAEJZVTUDAF-JFJFIOLSSA-N CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H](OC)C[C@H](O)[C@H](C)[C@H](O)CC/C=C/C=C/[C@H](CC)CC[C@H](O2)[C@H]1CCCO chembl_34 6.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +KJXIWPQNNLDIEU-XNUXPFEBSA-N CC[C@H]1/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](CC1)[C@H]2CCC(C)O chembl_34 6.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +CZYYOXFXSUDWRV-HPHKRMLYSA-N CC[C@H]1/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](CC1)[C@H]2CCCO chembl_34 6.0 ['Oligomycins'] ['Macrolides'] ['Polyketides'] fungi +AHOHHOLUYZWALT-LYWZZLPZSA-N C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23CC4CC(CC(C4)C21)C3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CCHKOBJMGFUAQY-NUGSKGIGSA-N O=C(N/N=C/N1C=Cc2oncc2C1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34, spark 5.5 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AXEGRHYJHHPVDH-UMKVKWLOSA-N C/C1=C/C=C\C=C\[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC1=O)C3=O chembl_34 3.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] fungi +JUWFHSXVGJIUPA-UMKVKWLOSA-N C/C1=C/C=C\C=C\[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC1=O)C3=O chembl_34 3.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] fungi +LTMAIZHDHNVZJO-UHFFFAOYSA-N O=C(O)CCSC1=C(CO)C(=O)c2ccccc2C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +CRQQGFGUEAVUIL-UHFFFAOYSA-N N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl chembl_34 6.0 6.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RIUIQWCZQHYGMS-UHFFFAOYSA-N Fc1ccc(N2OC(c3ccccc3)CC2c2ccc(-c3ccccc3)cc2)cc1 chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LEVMIUWXDINKKO-UHFFFAOYSA-N COc1ccc(N2OC(CO)CC2c2ccc(-c3ccccc3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +HVZZEQYZTIMZPM-UHFFFAOYSA-N COc1ccc(N2OC(c3ccccc3)CC2c2ccc(-c3ccccc3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +ICVXVJPQVCKMCX-UHFFFAOYSA-N OCC1CC(c2ccc(-c3ccccc3)cc2)N(c2ccc(F)cc2)O1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YJGDHFDQCZEUCL-UHFFFAOYSA-N Cc1cccc(C2=NN(C(N)=S)C(c3cccnc3)C2)c1 chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WZIAOFJLYXQCKL-UHFFFAOYSA-N NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1cccnc1 chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BBNRASBPIGYVGU-UHFFFAOYSA-N CCOC(=O)C1C2(C(=O)N(c3ccccc3)N=C2C)C1(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VWUPNFLUGGSQAP-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(=O)C12C(C(=O)OC(C)C)C2(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JELMTHVARBNUBU-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(=O)C12C(C(=O)OC(C)(C)C)C2(c1ccccc1)c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UIOQAZGUXNQVOF-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(=O)C12C(C#N)C2(c1ccccc1)c1ccccc1 chembl_34 5.0 fungi +VYYYMZWAMJVQSG-UHFFFAOYSA-N CCN(CC)C(=O)C1C2(C(=O)N(c3ccccc3)N=C2C)C1(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VCCUXEIYWSFCDI-UHFFFAOYSA-N COC(=O)C1(C)C2(C(=O)N(c3ccccc3)N=C2C)C1(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PULZNJGOXPOSFT-UHFFFAOYSA-N CCOC(=O)C1(C)C2(C(=O)N(c3ccccc3)N=C2C)C1(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FLUNMOUZKINNSJ-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(=O)C12C(C)(C(=O)OC(C)C)C2(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JZBSHKOPWSCWGC-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(=O)C12C(C)(C(=O)OC(C)(C)C)C2(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MENGCXQVGJZASO-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(=O)C12C(C)(C#N)C2(c1ccccc1)c1ccccc1 chembl_34 5.0 fungi +YJPYDEVJXVQITF-UHFFFAOYSA-N CCN(CC)C(=O)C1(C)C2(C(=O)N(c3ccccc3)N=C2C)C1(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AWDBWNSWVGTRMV-UHFFFAOYSA-N COC(=O)C1C2(C(=O)N(c3ccccc3)N=C2C)C1(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LFJFHLYLOJQGEC-UHFFFAOYSA-N Clc1ccccc1Cn1cc(Cn2ccnc2)c2cc(Br)ccc21 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DVMRTPZRYZWPLX-UHFFFAOYSA-N CCCCOc1ccccc1N1CCN(CCc2nnn(C(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WRSPDIVVCYPPSX-UHFFFAOYSA-N NC(=O)c1ccc(COc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccccc4)CC3)cc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +WWIJHYVQPUXGOA-UHFFFAOYSA-N OC(CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccccc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +KKLXTLHEFHISAV-UHFFFAOYSA-N OC(CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1)(Cn1cncn1)c1ccccc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +XKFQALLYZONIMQ-UHFFFAOYSA-N CN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C1CC1 chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +GVICSXXATFZPCM-UHFFFAOYSA-N N#Cc1ccc(N(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SAARQIBDVKDNAR-ZPKZZHQYSA-N C[C@H](CCCN1C=NN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +OLDUYSAPUVVQAL-OQRSKCPASA-N C[C@H](CCCN1C=NN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)C1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +WQEFZVYKNSVVPI-UHFFFAOYSA-N N#CC1=C(N)OC2=C(SC3=NC4=C(C(=O)CCC4)C(c4ccc(F)cc4)N32)C1c1ccc(Cl)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SXFKTKRRZVFQEQ-UHFFFAOYSA-N O=C1CCCC2=C1C(c1ccc(F)cc1)N1C(=O)CSC1=N2 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DDKYFNPCNDXBIA-UHFFFAOYSA-N Clc1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IPWKIXLWTCNBKN-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)CCl chembl_34, spark 5.0 6.0 fungi +YWBOOOFNXVMNKI-UVYFCSKFSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.O.O=S(=O)(O)O chembl_34 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +IJMFAQGRFMHTGK-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cccc(CNC(=N)N)c2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +HIBICIOPDUTNRR-XTHCGPPUSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O chembl_34 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +SYBBBKSBZURCAU-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cc(CNC(=N)N)ncn2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VLROEEVBKZERJJ-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ccnc(CNC(=N)N)c2)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SCLZRKVZRBKZCR-SLINCCQESA-M Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+] chembl_34 6.0 gram-positive +HHUAZBHVEXCHBT-UHFFFAOYSA-N O=c1nc(N2CCC(F)(F)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +FICQUNZDIPRLKM-UHFFFAOYSA-N O=c1nc(N2CCN(c3nccs3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +BJUXKUHRNBAMEL-UHFFFAOYSA-N Cc1ccc(CNc2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)n1C chembl_34 7.0 acid-fast +NDRQANRDHWQSMB-UHFFFAOYSA-N CN(C)c1ccc(CN(C)c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)cc1 chembl_34 8.5 acid-fast +LJMIHUUIDCUYFU-UHFFFAOYSA-N CN(C(=O)CN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1)c1ccccc1 chembl_34 8.0 acid-fast +YYPMHJWXVYYLET-UHFFFAOYSA-N O=c1nc(NCc2ccc3c(c2)OCCO3)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 8.0 acid-fast +KVGSIDYXPBYFEL-ZWKOTPCHSA-N COC(=O)[C@@H]1OC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O[C@H]1c1ccccc1 chembl_34 8.0 acid-fast +TUHYXNFWDMPTTO-ZSZQOMGBSA-N COC(=O)C1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CCC12OC[C@H](C)O2 chembl_34 8.0 acid-fast +KKWGOGDCVHVVPR-UHFFFAOYSA-N CCCOCC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 chembl_34 8.0 acid-fast +PWIFEAJWYQPPTC-UHFFFAOYSA-N O=c1nc(N2CCC(c3ccccc3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 8.0 acid-fast +PJJWLNRKJJVXDD-HNNXBMFYSA-N CN(c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1)[C@H]1CCN(Cc2ccccc2)C1 chembl_34 8.0 acid-fast +PAXAYRBRMNYPFP-UHFFFAOYSA-N Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccc(Cl)cc4)cc3)ccc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SNFLXKJWJXOLFU-UHFFFAOYSA-N Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(-c4ccccc4)cc3)ccc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BYVVOONSAAQMKI-RFKCMYLBSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QRSSXLXIVZKLFD-RFKCMYLBSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1c1noc2c(-c3ccc(O)cc3)c[nH]c(=O)c12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ISDLLWLUGSJFOM-ONKNDHTLSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1/C(=N\O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SYNIBCFXSJAARM-POHGUABWSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1/C1=N/NCCOCC12C(=O)NC=C(c1ccc(O)cc1)C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +VPEVORHGMIUPOG-RFKCMYLBSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1c1n[nH]c2c(-c3ccc(O)cc3)c[nH]c(=O)c12 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KKJAWHLIVLFJIM-UHFFFAOYSA-N COC(=O)C1CCCC(NCc2n[nH]c3cccc(OCc4cc(Cl)cc(Cl)c4)c23)C1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HGIPWJYTPOHUGK-UHFFFAOYSA-N Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LRPHIAJXODIASX-UHFFFAOYSA-N COc1cccc(OC)c1-c1cc2cnc(N)nc2nc1N chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +GUSGYHIQYWRCQO-NXEFEZKASA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\C1CCC(OC)CC1 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HMGVYJYEJFWFAS-KVQDIILNSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\C1CCOCC1 chembl_34 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RZBHCWGNBFYSLW-GZZLJNBRSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\C(C)C chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OKQMBTISYBTQBK-CDSHQWRTSA-N COC1CCC(/N=c2\cc3n(-c4ccc(Br)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +CQWPKLJKWDMHDF-HMZBKAONSA-N Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Br)cc4)c-3c/c2=N\C2CCOCC2)cn1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +NBSJWKSMTGYVPG-BGABXYSRSA-N Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Br)cc4)c-3c/c2=N\C(C)C)cn1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +GUOBSTMREZWVSV-CDSHQWRTSA-N COC1CCC(/N=c2\cc3n(-c4ccc(Br)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +UDCSASJSCXAWSM-BGABXYSRSA-N Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C(C)C chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +TVDMNAVEYCMHEO-DNGXXSEMSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C1CCC(OC)CC1 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JZXZMUSHVCGDFL-WGPBWIAQSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C1CCOCC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +LXIVZPOCRKSIDH-JJKYIXSRSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C(C)C chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WBPUWXSOZCLZPH-PNFNHJRFSA-N COC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +CSVYNIKXCMLHRZ-MDAYZVFASA-N Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C(F)(F)F)cc4)c-3c/c2=N\C2CCOCC2)cn1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +GUGHDACMFPGVCB-IWBSIUBASA-N Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C(F)(F)F)cc4)c-3c/c2=N\C(C)C)cn1 chembl_34 8.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UXCQIXXBXFNEGM-PNFNHJRFSA-N COC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZQWXRRIZXZRHJH-MDAYZVFASA-N Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCOCC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +XGNQGTSHWISPAF-IWBSIUBASA-N Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C(C)C chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +BWWVYWCSRNMQDB-NXEFEZKASA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCC(OC)CC1 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SFLIECHJLLVUSY-KVQDIILNSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCOCC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +KNWSBIFPIIATQK-GZZLJNBRSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C(C)C chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +YLSHZCYYNSMGRL-CDSHQWRTSA-N COC1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MVTHSHXVKXCVRQ-HMZBKAONSA-N Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=N\C2CCOCC2)cn1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +REBYDBBBACNCOE-BGABXYSRSA-N Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=N\C(C)C)cn1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +DLYPEANLBWVOTH-CDSHQWRTSA-N COC1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +RDRTZFCBPLIUJD-HMZBKAONSA-N Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C1CCOCC1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WYEHPOJDGFEZEJ-BGABXYSRSA-N Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C(C)C chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PQARGHAQWJZFDN-DNGXXSEMSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C1CCC(OC)CC1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GJHYDQQHOFWMSO-WGPBWIAQSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C1CCOCC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GBVYFZVFPAGNNG-JJKYIXSRSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C(C)C chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZBXFCYPBJBNOFH-DNGXXSEMSA-N COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cncc(Br)c2)CC1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YRCZTJJFZUPFCM-WGPBWIAQSA-N Clc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cncc(Br)c4)cc-3nc3ccccc32)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NNNUYRWZSCFIDN-CDSHQWRTSA-N COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +HMDLCTKFWGRLLV-HMZBKAONSA-N Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\C2CCOCC2)cn1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +NVRSDYJBTFVWCQ-BGABXYSRSA-N Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\C(C)C)cn1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +JILGIBGANUTVKA-CDSHQWRTSA-N COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OXKHYUNOGHQDOI-HMZBKAONSA-N Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C1CCOCC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +UPNLDTDVUJEPDW-BGABXYSRSA-N Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C(C)C chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MNTAMAOKEIDPII-DNGXXSEMSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C1CCC(OC)CC1 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MWSBCWJUWULOBK-WGPBWIAQSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C1CCOCC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +LEHFYEIEYUICMC-JJKYIXSRSA-N COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C(C)C chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +TXODABSDLKDLPN-MUGXBBEHSA-N COC1CCC(/N=c2\cc3n(-c4ccc(Br)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +PCXNDQCKVJWELJ-QCKNELIISA-N Brc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ZHROQSXMEBUKCX-KVQDIILNSA-N FC(F)(F)c1ccc(-n2c3c/c(=N\CCN4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +DZWPNYUKCTXYSU-DMFHDPHMSA-N CC(C)CN1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YKWHVEFXVMIACL-MDAYZVFASA-N CN1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PALVPYSXJXFHNB-KJFHWCLQSA-N COC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +UUERVNKVRRGQQL-YQCHCMBFSA-N FC(F)(F)c1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +OHQMEFVRPLOLGK-KVQDIILNSA-N FC(F)(F)Oc1ccc(-n2c3c/c(=N\CCN4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +LAKDCFFGKKKRHX-DMFHDPHMSA-N CC(C)CN1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QWKNQNCQDVNEHZ-MDAYZVFASA-N CN1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HCHMYXCGFDOJKR-KJFHWCLQSA-N COC1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +YILZCUOADOXKIT-YQCHCMBFSA-N FC(F)(F)Oc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +CSSOQHNSPCFHAX-WGPBWIAQSA-N Fc1ccc(-n2c3c/c(=N\CCN4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ISVMYVOEXKAFJY-OZMGXUMRSA-N CC(C)CN1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HHAPPHBWPHSCQM-HMZBKAONSA-N CN1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BDOUGLGHBAAYIA-MUGXBBEHSA-N COC1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +KVXGUMGLKKTYBW-QCKNELIISA-N Fc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +RNVODBQQKDBPHJ-WGPBWIAQSA-N Clc1ccc(-n2c3c/c(=N\CCN4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +UUBKUPJIHSDBLJ-OZMGXUMRSA-N CC(C)CN1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +PFUJPMVYCTVNKG-HMZBKAONSA-N CN1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BNRNTKBDBJYMAU-MUGXBBEHSA-N COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +PFSJHVUEJWRQSB-QCKNELIISA-N Clc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +JLQJYMFCSRBDLB-BYNJWEBRSA-N CC(C)/N=c1\cc2n(-c3ccc(Br)cc3)c3ccccc3nc-2cc1Nc1cccnc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +OZFRQQRLUHDDAK-AWSUPERCSA-N CC(C)/N=c1\cc2n(-c3ccc(OC(F)(F)F)cc3)c3ccccc3nc-2cc1Nc1cccnc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +NPSRHBOTCULEOO-AWSUPERCSA-N CC(C)/N=c1\cc2n(-c3ccc(C(F)(F)F)cc3)c3ccccc3nc-2cc1Nc1cccnc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +XAQLHMXJLYSNQF-BYNJWEBRSA-N CC(C)/N=c1\cc2n(-c3ccc(F)cc3)c3ccccc3nc-2cc1Nc1cccnc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +LISMACNBZVAECH-RMLRFSFXSA-N CSc1ccc(-n2c3c/c(=N\C(C)C)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +SQGCKHHJFGIFEA-RMLRFSFXSA-N Cc1ccc(-n2c3c/c(=N\C(C)C)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HKRJHCHOHVOQOU-WEMUOSSPSA-N CC(C)/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1cccnc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +WLDVWVHWOIFXAV-BYNJWEBRSA-N CC(C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1cccnc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +QUHARGDBJJUOEB-UHFFFAOYSA-N CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F chembl_34, coadd_03_01-02-2020, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +UFOMQGHWQUNUIW-UHFFFAOYSA-N CCc1ccc(Oc2ccc(C(=O)CCCO)cc2)c(O)c1 chembl_34 6.0 5.0 [] [] [] gram-positive +UTCZNKAYUACYDX-UHFFFAOYSA-N CCc1cc(O)c(Oc2ccc(C#N)cc2F)cc1F chembl_34 5.0 6.0 gram-negative +MUHZCNPYLSMOCX-UHFFFAOYSA-N CCc1cc(O)c(Oc2ccccc2F)cc1F chembl_34 4.0 7.0 [] [] ['Polyketides'] gram-negative +RWRIQZXRBWGUCK-UHFFFAOYSA-N CCc1cc(O)c(Oc2ccccc2)cc1F chembl_34 5.0 6.0 [] [] ['Polyketides'] gram-negative +IXXLGRHTRPLUNL-YBFXNURJSA-N CCc1ccc(Oc2ccc(/C(C)=N/OC)cc2F)c(O)c1 chembl_34 5.5 [] [] ['Polyketides'] gram-positive +IWCDWGBUIGLXBG-UHFFFAOYSA-N CCc1ccc(Oc2ccc(C(C)=O)cc2F)c(O)c1 chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IFHBIDMUWHNCKB-UHFFFAOYSA-N CCCNc1ccc(Oc2ccc(CC)cc2O)c(F)c1 chembl_34 6.0 5.0 [] [] [] gram-positive +QHTPEKXRQPRPNU-UHFFFAOYSA-N CCCNS(=O)(=O)c1ccc(Oc2ccc(CC)cc2O)c(F)c1 chembl_34 6.0 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XPTHLTINAHWVCE-UHFFFAOYSA-N CCc1ccc(Oc2cc(C)ccc2N)c(O)c1 chembl_34 5.5 5.0 [] [] ['Polyketides'] gram-positive +LGOGZZGHLJYOKZ-UHFFFAOYSA-N Cc1ccc(-c2ccc(Oc3cccc(F)n3)c(O)c2)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AWZKYZSRHHWFEZ-UHFFFAOYSA-N CCCc1ccc(Oc2cccc(F)n2)c(O)c1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +YEEIGTZLSBLGBQ-UHFFFAOYSA-N Oc1cc(Br)ccc1Oc1cccc(F)n1 chembl_34 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YRRJROMLDBWCJP-UHFFFAOYSA-N Oc1cc(Cl)ccc1Oc1cccc(F)n1 chembl_34 5.5 7.0 [] [] [] gram-negative +NBIFTJOTVIZGJA-WIOPSUGQSA-N CCCCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Br)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SXYGLXXKMZTVNB-XUZZJYLKSA-N Cc1cn([C@H]2CCCN([C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DTTDNRNFFBZVJO-XDGYRLDXSA-N Cc1cn([C@H]2CCCN([C@H](CC34CC5CC(CC(C5)C3)C4)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SJVBLLCXDBZHFN-JYFHCDHNSA-N Cc1cn([C@H]2CCCN([C@H](CC3CCOCC3)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KIAAPOUCAAGGMQ-RPLLCQBOSA-N Cc1cn([C@H]2CCCN([C@H](CC3CCCCC3)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SMNMCDQPRMFQFA-JYFHCDHNSA-N CCCC(C)(C)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KOUBAHNTPUBTSW-JYFHCDHNSA-N CCC(C)(CC)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Br)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +UYBHFPHFNCWVMH-JYFHCDHNSA-N CCC(CC)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +OOIGDEFCNHECCO-WIOPSUGQSA-N CCC(C)(C)C[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SXYGLXXKMZTVNB-URXFXBBRSA-N Cc1cn([C@H]2CCCN([C@@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DUMBOKZAFBZKLT-URXFXBBRSA-N Cc1cn([C@H]2CCCN([C@@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DUMBOKZAFBZKLT-XUZZJYLKSA-N Cc1cn([C@H]2CCCN([C@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OTDSFZWENWUAKU-REWPJTCUSA-N CCC[C@@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OTDSFZWENWUAKU-NZQKXSOJSA-N CCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VDQATBOWGVKJCS-UGKGYDQZSA-N CC[C@@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VDQATBOWGVKJCS-SIKLNZKXSA-N CC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +TWYJYZNEFGIPER-LPHOPBHVSA-N Cc1cn([C@H]2CCCN([C@@H](C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +TWYJYZNEFGIPER-APWZRJJASA-N Cc1cn([C@H]2CCCN([C@H](C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BJEMGBNLIALWCL-UHFFFAOYSA-N CCc1cc(O)c(Oc2cccnc2F)cc1F chembl_34 7.0 7.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +MRIHADBFHMLZBI-UHFFFAOYSA-N CCc1cc(O)c(Oc2cccnc2N)cc1F chembl_34, coadd_03_01-02-2020, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RKLWABNKXQWDRL-UHFFFAOYSA-N CCc1cc(O)c(Oc2ccc(C(=O)N3CCNC(=O)C3)cc2F)cc1F chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +WUOZMZMHRFAYPT-UHFFFAOYSA-N CCc1ccc(Oc2ccc(C(=O)N3CCNC(=O)C3)cc2F)c(O)c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AYWSGCFRAPNCFU-UHFFFAOYSA-N CCc1cc(O)c(Oc2ccc(C(=O)NC)cc2F)cc1F chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +BRFQLYBIHOTXOS-UHFFFAOYSA-N CCc1ccc(Oc2ccc(NS(=O)(=O)C3CC3)cc2F)c(O)c1 chembl_34 6.0 5.0 [] [] [] gram-positive +NXVKQLQTRIXNRC-UHFFFAOYSA-N CCc1ccc(Oc2ccc(NCCCO)cc2F)c(O)c1 chembl_34 7.0 5.0 [] [] ['Polyketides'] gram-positive +MPIFKQHADMZLTM-UHFFFAOYSA-N CCc1ccc(Oc2ccc(S(=O)(=O)NCCO)cc2F)c(O)c1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +MMBGDBGGCNVZRP-UHFFFAOYSA-N CCc1ccc(Oc2ccc(S(=O)(=O)NCCc3ccccn3)cc2F)c(O)c1 chembl_34 7.0 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XUPBFWCIOWFXLP-UHFFFAOYSA-N CCc1ccc(Oc2ccc(S(N)(=O)=O)cc2F)c(O)c1 chembl_34 7.0 6.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XPHJCRSNVXJMRS-UHFFFAOYSA-N CCc1ccc(Oc2ccc(S(C)(=O)=O)cc2F)c(O)c1 chembl_34 7.0 6.0 [] [] [] gram-positive +ABEBAVNUESLUEV-UHFFFAOYSA-N CCc1ccc(Oc2ccccc2N)c(O)c1 chembl_34 7.0 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +VYEZLAYKZZSADY-UHFFFAOYSA-N CCc1ccc(Oc2ccc(S(=O)(=O)CCC3OCCO3)cc2)c(O)c1 chembl_34 7.0 5.0 [] [] [] gram-positive +YNYKFQPVFSHCGQ-UHFFFAOYSA-N CCc1ccc(Oc2ccc(S(C)(=O)=O)cc2)c(O)c1 chembl_34 7.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CDUMCUAPAVXBLQ-UHFFFAOYSA-N CCCc1ccc(Oc2cccc(OC)c2)c(O)c1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OYJXBTQQZHDDTG-UHFFFAOYSA-N CCCc1ccc(Oc2ccc(OC)cc2)c(O)c1 chembl_34 7.0 5.0 [] [] [] gram-positive +VWOCAGURVPBTKX-UHFFFAOYSA-N Oc1cc(Cn2cncn2)ccc1Oc1cccc(F)n1 chembl_34 5.0 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PHHYWTZCLMDQLC-UHFFFAOYSA-N Oc1cc(C(O)C(F)(F)F)ccc1Oc1cccc(F)n1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OTPGEVOSCNPHJH-UHFFFAOYSA-N COCc1ccc(Oc2cccc(F)n2)c(O)c1 chembl_34 5.0 5.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PKNAJACOEMUPCS-UHFFFAOYSA-N Oc1cc(C(F)=C(F)F)ccc1Oc1cccc(F)n1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IVXBFUKPDAWSDW-UHFFFAOYSA-N Oc1cc(CC(F)(F)F)ccc1Oc1cccc(F)n1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +PHBUBTHGFVZEOZ-UHFFFAOYSA-N CC(C)Cc1ccc(Oc2cccc(F)n2)c(O)c1 chembl_34 6.0 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +RSSTZQXYNAGANY-UHFFFAOYSA-N CCc1ccc(Oc2cccc(F)n2)c(O)c1 chembl_34 7.0 5.0 [] [] [] gram-positive +UCPHRFVYJFZNLL-UHFFFAOYSA-N Cc1ccc(Oc2cccc(F)n2)c(O)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +MGJZEAYRQKLJSV-UHFFFAOYSA-N CCc1cc(O)c(Oc2ccc(C(=O)O)cc2F)cc1F chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +USKHQAPKGBXZOL-UHFFFAOYSA-N CCc1ccc(Oc2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)c(O)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FBIMGMFKUXKUMK-UHFFFAOYSA-N CCc1ccc(Oc2ccccc2NC)c(O)c1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +NXJUYXQYFUYZQU-UHFFFAOYSA-N CCCc1ccc(Oc2cccc(NC(C)=O)c2)c(O)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LMEDAEMPMCXWSY-UHFFFAOYSA-N Oc1cc(CCCn2cncn2)ccc1Oc1cccc(F)n1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +QYSODJQOQSMKMY-UHFFFAOYSA-N Oc1cc(Cn2ccnc2)ccc1Oc1cccc(F)n1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +NMWXHOPAMOMVFD-UHFFFAOYSA-N OCc1ccc(Oc2cccc(F)n2)c(O)c1 chembl_34 5.0 [] [] [] gram-positive +SLYIQORXPGMWOF-SFHVURJKSA-N Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VKKBIMQBPPRDGK-SFHVURJKSA-N Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(F)c4)c3)C2)c(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DIHBKEBFLYESNZ-IBGZPJMESA-N Cc1cccc(Oc2cc(CN3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SBYPHCXTWMCGOV-SFHVURJKSA-N Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MRLRTMLFJYMOOD-SFHVURJKSA-N Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VWADVCDKBPFTBH-UHFFFAOYSA-N Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)c1C.Cl chembl_34 4.0 5.0 4.5 [] [] ['Alkaloids'] gram-negative +CEEBIZYBXHSMED-UHFFFAOYSA-N CCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCC)c(C)c2C)nc2ccccc21.Cl chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RBQOYUCTSHTECE-UHFFFAOYSA-N CCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCC)c(C)c2C)nc2ccccc21.Cl chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YAXFGEIEAFJIHI-UHFFFAOYSA-N Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccccc2Cl)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccccc2Cl)c1C chembl_34 5.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BPTZHNOJFZBOFY-UHFFFAOYSA-N Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2cccc(Cl)c2)sc(C(=O)NNCc2nc3ccccc3n2Cc2cccc(Cl)c2)c1C chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WPWVFYHOQGFILN-UHFFFAOYSA-N Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(Cl)cc2)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(Cl)cc2)c1C chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +LCLVSCQBSYQVKA-UHFFFAOYSA-N Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2)c1C chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KPONOQIAKCXPSZ-UHFFFAOYSA-N Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2F)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(F)cc2F)c1C chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YCUOROSUVTYYPO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCCCCCCCCCC)c(C)c2C)nc2ccccc21 chembl_34 3.5 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QABJDQJHNXEFIH-UHFFFAOYSA-N CCCCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCCCC)c(C)c2C)nc2ccccc21 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PQNNVLYBULWVHI-UHFFFAOYSA-N CCCCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCCCC)c(C)c2C)nc2ccccc21 chembl_34 5.5 5.0 5.5 [] [] ['Alkaloids'] fungi +UXIUKNDFBVGQOX-UHFFFAOYSA-N CCCCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCCCC)c(C)c2C)nc2ccccc21 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +ZTPAEZJORJXHAK-UHFFFAOYSA-N CCCCCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCCCCC)c(C)c2C)nc2ccccc21 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HVCTUVOPOLWDRW-UHFFFAOYSA-N CCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCC)c(C)c2C)nc2ccccc21 chembl_34 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +QMBXFVZDXTUEJX-UHFFFAOYSA-N Cc1c(C(=O)NN)sc(C(=O)NNCc2nc3ccccc3[nH]2)c1C chembl_34 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +KOPPPDJWLWMXPC-UHFFFAOYSA-N Cc1c(C(=O)NNCc2nc3ccccc3[nH]2)sc(C(=O)NNCc2nc3ccccc3[nH]2)c1C chembl_34 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +ANEHEGOFLOCSLQ-UHFFFAOYSA-N Cc1c(C(=O)NN)sc(C(=O)NN)c1C chembl_34 3.0 3.0 3.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +SPMLMLQATWNZEE-UHFFFAOYSA-N ClCc1nc2ccccc2[nH]1 chembl_34 3.0 3.5 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IUKVNBBIHYSNGG-UHFFFAOYSA-N Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)c1C chembl_34 3.5 3.0 [] [] ['Alkaloids'] gram-positive +LTMQLZNLNFFQLT-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2cccnc2)c1OC.[Cl-] chembl_34 4.0 gram-positive +DLSYIAWKILIONW-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccoc2)c1OC.[Cl-] chembl_34 5.5 gram-positive +IHJKFASVCMDRRT-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(N(C)C)cc2)c1OC.[Cl-] chembl_34 5.5 gram-positive +YJIYJJWGUMQKPY-UHFFFAOYSA-M COc1cc(-c2c(OC)c(OC)cc3c2ccc2c4ccc(OC)c(OC)c4c[n+](C)c32)cc(OC)c1OC.[Cl-] chembl_34 4.5 gram-positive +QTZPHYTYESNRPV-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(C2CCCCC2)c1OC.[Cl-] chembl_34 5.5 gram-positive +ZOMQXMPDNICDSJ-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(C2=CCCCC2)c1OC.[Cl-] chembl_34 5.0 gram-positive +LSKJZEFJAPYHFY-UHFFFAOYSA-M C=Cc1c(OC)c(OC)cc2c1ccc1c3ccc(OC)c(OC)c3c[n+](C)c21.[Cl-] chembl_34 5.5 gram-positive +FLQOKFXTSLIZCR-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(C2CC2)c1OC.[Cl-] chembl_34 5.5 gram-positive +PGLQTUORLVNKHU-UHFFFAOYSA-M COc1cc2c(-c3ccc(-c4ccccc4)cc3)cc3c4ccc(OC)c(OC)c4c[n+](C)c3c2cc1OC.[Cl-] chembl_34 5.5 gram-positive +OCXDMWHDIYSXTN-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(-c3ccccc3)cc2)c1OC.[Cl-] chembl_34 5.5 gram-positive +BITUQSNRYDVJGF-UHFFFAOYSA-M COc1cc2c(-c3ccccc3)cc3c4ccc(OC)c(OC)c4c[n+](C)c3c2cc1OC.[Cl-] chembl_34 5.5 gram-positive +UJCWVQUNEANYLM-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccccc2)c1OC.[Cl-] chembl_34 5.5 gram-positive +PDKDIPGJNUHHCZ-UHFFFAOYSA-M COc1cc2c(-c3ccc(-c4ccccc4)cc3)cc3c4ccc5c(c4c[n+](C)c3c2cc1OC)OCO5.[Cl-] chembl_34 5.5 gram-positive +XJCACTBLQHNQGU-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc5c(c4c[n+](C)c23)OCO5)c(-c2ccc(-c3ccccc3)cc2)c1OC.[Cl-] chembl_34 5.5 gram-positive +DCIDVBVVTBKVQY-UHFFFAOYSA-M COc1cc2c(ccc3c4ccc5c(c4c[n+](C)c23)OCO5)c(-c2ccccc2)c1OC.[Cl-] chembl_34 5.5 gram-positive +GIZKAXHWLRYMLE-UHFFFAOYSA-M C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.[Cl-] chembl_34 5.0 4.0 5.0 gram-positive +XFSOIGVOVJTBKR-RAQMWRQMSA-N COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@@](O)(C2O)[C@@H](C(=O)NCCCCNC(=O)c2ccccc2)[C@@H]3c2ccccc2)cc1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +FNEADFUPWHAVTA-WDQYZCCLSA-N C[C@@H]1C[C@H](C)C(=O)/C=C/C2[C@@H](O)C3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +MJSXHUBIQAPDNC-UHFFFAOYSA-N CC1(C)C=Cc2c(cc3oc(CO)cc(=O)c3c2O)O1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +ACFZPAPMLYYOCT-UHFFFAOYSA-N COc1cc2oc(C)cc(=O)c2c(O)c1CC=C(C)C chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +QLDUXSCWWAQMTC-UHFFFAOYSA-N CC1(C)C=Cc2c(cc(O)c3c(=O)cc(CO)oc23)O1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +NECCMSLPKRWTRS-UHFFFAOYSA-N C=C(C)CC(O)c1c(OC)cc(O)c2c(=O)cc(C)oc12 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +VZJKIHKTFIJLOI-IKWSQALESA-N CCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=O)OC(C)CCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)NC(=N4)N65)C(C)N=C(N1)N32 chembl_34 5.0 ['Tricyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] acid-fast +SIXNJAZDRWJYIP-QHKXGOAWSA-N CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)OC(C)CCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)NC(=N4)N65)[C@@H](C)N=C(N1)N23 chembl_34 6.0 ['Tricyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] acid-fast +FGGHUBJAMFXTAO-YQASLYCHSA-N CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc(Cl)cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +CGUNOWXWUXNOPE-IZQHEKLCSA-N C/C=C(C)/C=C(\C)C(O)C(C)[C@H](O)[C@@H](O)[C@H]1C/C=C\C=C\[C@H](O)C[C@@H](O)[C@H](C)c2nc(cs2)/C=C(\CCCCCC)C(=O)O1 chembl_34 5.0 [] ['Macrolides'] ['Polyketides'] acid-fast +SJGBVXPXTMNDDG-UHFFFAOYSA-N CCCCCCCc1cc(O)c(CCCCCC)c(=O)o1 chembl_34 6.0 6.0 6.0 ['2-pyrone derivatives', 'Furans'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +KNHVGVOCIWZQPY-UHFFFAOYSA-N CCCCCCC1=C(O)CC(CCCCC)OC1=O chembl_34 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] acid-fast +YYIFRWLBTUAIOT-CNIKCXRFSA-N CCCCCC(CC(=O)N1N=CCCC1C(=O)N[C@H]1COC(=O)[C@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +USJIVQZWXRFTGT-AHBRDIEGSA-N CC(C)=CCOc1ccc(C[C@@H]2NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)OC(=O)[C@H](C)N(C)C2=O)cc1 chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +BUMLCRVQYPLJEH-LRTXEJQWSA-N CC[C@H](C)[C@H]1C(=O)N[C@@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)N(C)[C@@H](C)C(=O)O[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +GPDRWULXOJRYOR-XHGFRBTRSA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O chembl_34 5.5 [] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +DLESJQYHVXNXOP-QRKLOASZSA-N C/C=C(/NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)C(C(C)(O)C(C)O)NC(=O)c3csc(n3)C(C(C)C)NC(=O)c3csc(n3)/C(=C/OC)NC(=O)C(C(C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)OC chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +RNOSXLHLTATAOQ-UBZNAUPSSA-N CC(C)CC(NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)C(C)N(C)C(=O)C1Cc2cc(O)ccc2C(C)(C)N1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +QPTYHBWZLVOTNW-JPBMKOMKSA-N CSCCC(NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(C(=O)N/C=C1\C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)C(C)N(C)C(=O)C1Cc2cc(O)ccc2C(C)(C)N1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +CIJGEBXETKIQOK-UHFFFAOYSA-N CCCCCCCCCCCC(=O)c1c(O)cc(O)cc1O chembl_34 4.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] acid-fast +IAXIHKJASWPASP-UHFFFAOYSA-N O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +AAHDDCQTUNLWHZ-UHFFFAOYSA-N COc1ccc(CC(O)C(O)Cc2ccccc2)cc1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MIJKZXWOOXIEEU-UHFFFAOYSA-N COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C chembl_34 5.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +ROFBFXSSLSYVGV-JRNYUBMLSA-N CCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCC/C=C\CCCCCCCCC chembl_34 4.0 ['Neutral glycosphingolipids'] ['Sphingolipids'] ['Fatty acids'] acid-fast +VSUBZAVPZZDZOR-SFECMWDFSA-N CC(C)C(O)C(=O)N/C=C\C=C/NC(=O)C(O)C(C)C chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +VVURZXYIXNNJCG-GDNBJRDFSA-N C=CC(O)C#CC#CC(O)/C=C\CCCCCCCCOC(C)=O chembl_34 5.5 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] acid-fast +GAWUOGRKCBFNIA-AATRIKPKSA-N CCCC/C=C/C#CC#CCCCCCCCC(=O)OCC(O)CO chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +HOXVCXVUBSATQD-VOTSOKGWSA-N CCCC/C=C/C#CC#CC(C)CCCCCCC(=O)O chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +ACHMRCSARDWYGC-AATRIKPKSA-N CCCC/C=C/C#CC#CCCCCCCCC(=O)O chembl_34, spark 5.0 5.5 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SXDWURVOACIILU-PRUKPFKCSA-N O=C1C=C[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]2O[C@@H]2c2ccccc2)O1 chembl_34 5.0 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] acid-fast +ZKIRVBNLJKGIEM-WKSBVSIWSA-N O=C1C=C[C@@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H]2O1 chembl_34, spark 4.5 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] acid-fast +XEBNYZYYHZZSJR-IIWQDEIUSA-N C/C=C(\C)C(=O)C1=C2C3=COC(/C=C/[C@@H](C)CC)=CC3=C(Cl)C(=O)[C@@]2(C)OC1=O chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] acid-fast +LTVDFSLWFKLJDQ-IEOSBIPESA-N CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O chembl_34 5.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] acid-fast +OPIJRMKRZTVOMM-QYDIFEFTSA-N CC(=O)[C@]1(O)C(C)=C(C)C(=O)[C@@]12CC[C@H](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 chembl_34 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] acid-fast +NFNYYDIZCJKCQK-FKODAYNLSA-N CC(=O)[C@]1(O)C(C)=C(C)C(=O)[C@@]12CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 chembl_34 5.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] acid-fast +HOFSOQDUZIZMBA-UHFFFAOYSA-N COC1=CC(=O)c2cccc(O)c2C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +GATGZQSBJAZYRT-UHFFFAOYSA-N COC1=CC(=O)c2c(O)cccc2C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +YJGOKDWUHJGSPI-YBYGRFCBSA-N O=C1C2=C(C(=O)c3c(O)cccc31)[C@]1(O)C[C@H]2C(=O)c2c(O)cccc21 chembl_34 5.0 ['Bisnaphthalenes', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +SNIIQTSBSNAYGY-UHFFFAOYSA-N COC1=CC(=O)c2c(cc(OC)c(C(C)OC(C)=O)c2O)C1=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +KRSHMRFACGPISX-UHFFFAOYSA-N CCc1c(OC)cc2c(c1O)C(=O)C=C(OC)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +YIIXGDYMMKWBPB-ZETCQYMHSA-N O=C1CC[C@H](O)c2cc(O)cc(O)c21 chembl_34 5.0 ['Naphthalenones', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +MAEVCIMUNLFRGU-UHFFFAOYSA-N COC1=CC(=O)c2c(cc(OC)c(C(C)C3=C(O)C(=O)c4cc(O)cc(O)c4C3=O)c2O)C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +XSOJIFIVOUGYKW-JQWIXIFHSA-N COc1cc(O)c2c(c1)[C@H](O)[C@@H](OC)CC2=O chembl_34 5.0 ['Naphthalenones'] ['Naphthalenes'] ['Polyketides'] acid-fast +KRZJRNZICWNMOA-GXSJLCMTSA-N CO[C@H]1CC(=O)c2c(O)cccc2[C@H]1O chembl_34 5.0 ['Naphthalenones'] ['Naphthalenes'] ['Polyketides'] acid-fast +OPQSUOOZICECMR-XXGLGJQRSA-N C=C(C)/C=C/[C@@]12C(=O)C=CC(=O)[C@@]13CC(C)=C[C@@H]2c1cc(O)ccc1O3 chembl_34, spark 5.0 ['Meromonoterpenoids'] ['Meroterpenoids'] ['Terpenoids'] acid-fast +KTXLSZKKTIFMNC-JTXOWMSCSA-N CCOC(=O)/C=C/COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC/C=C/C(=O)OCC)c(OC)c2)cc1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OCNYGKNIVPVPPX-HWKANZROSA-N COC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +VWMLOOICTOCUDD-ONEGZZNKSA-N COc1ccc(C/C=C/c2ccc(O)cc2)c(OC)c1O chembl_34 4.0 ['Cinnamoyl phenols'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +ZPINJJOPURFFNV-GKHNXXNSSA-N COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc(OC)c1OC chembl_34 5.0 ['Furanoid lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +RKSBJQZDPAGEQW-BKOMJCAWSA-N COc1cc([C@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H](C)[C@@H]2C)cc(OC)c1OC chembl_34 6.0 ['Furanoid lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +CVGWCATWCAZNFN-YMIXRQRSSA-N COc1cc([C@H]2O[C@@]3(c4cc(OC)c5c(c4)OCO5)O[C@@]3(C)[C@@H]2C)cc2c1OCO2 chembl_34 4.0 [] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +VPWGVHVPLFYMJZ-POAYHSMPSA-N COc1cc([C@H]2O[C@@]3(c4cc(OC)c(OC)c(OC)c4)O[C@@]3(C)[C@@H]2C)cc(OC)c1OC chembl_34 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +BHMOQQOVENTEQO-UHLCPZAPSA-N COc1cc([C@H]2O[C@@]3(c4cc(OC)c5c(c4)OCO5)O[C@@]3(C)[C@@H]2C)cc(OC)c1OC chembl_34 5.0 ['Dibenzocyclooctadienes lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +QEISUXVWYCBWPL-CMDGGOBGSA-N CC1(C)Oc2cc(O)c(C(=O)/C=C/c3ccccc3)c(O)c2CC1O chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HDFDQMFITYCMDM-PKNBQFBNSA-N CC(C)=CCc1c(O)cc(O)c(C(=O)/C=C/c2ccccc2)c1O chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DYPJOHFWCNIBKZ-RMKNXTFCSA-N CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2cc(O)c3c(c2)C=CC(C)(C)O3)c1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RODXRVNMMDRFIK-UHFFFAOYSA-N COc1cc2ccc(=O)oc2cc1O chembl_34 5.5 4.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RFZUQQJZFOHGNF-UHFFFAOYSA-N COc1cc(OC)c(-c2coc3cc(O)cc(O)c3c2=O)cc1O chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QNWOJWLIFBMWKQ-UHFFFAOYSA-N COc1c2ccoc2cc2oc(-c3ccccc3)cc(=O)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QCLBGWSAIHOGCA-UHFFFAOYSA-N COc1c(-c2ccccc2)oc2c3c(ccc2c1=O)OC(C)(C)C=C3 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HUKSJTUUSUGIDC-ZBEGNZNMSA-N Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4 chembl_34 4.0 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NQNOTBRHBRJKKH-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2c1ccc1occc12 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CNDZOPXQZSXGSK-UHFFFAOYSA-N COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1 chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UBKPBGYXBIXFFC-UHFFFAOYSA-N COc1ccc2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1 chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ATUALTMTZGONKR-UHFFFAOYSA-N COc1ccc2c(=O)c3c(oc2c1)-c1cc2c(cc1CO3)OCO2 chembl_34 5.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SGHKBGARYJJGIK-ISKFKSNPSA-N COc1c(-c2ccc(O)cc2)oc2c3c(ccc2c1=O)OC(C)(C)[C@H](OC(C)=O)[C@@H]3OC(C)=O chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DRMOIHOBUYFDKF-HMZUNPFJSA-N CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2 chembl_34 4.0 [] [] [] acid-fast +MAGQQZHFHJDIRE-BNFZFUHLSA-N CCCCC/C=C/C=C/C(=O)NCC(C)C chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +BYKNKNBUHGFXQF-NXZHAISVSA-N O=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RUXALYXWBMBHLF-FCXRPNKRSA-N O=C(/C=C/CC/C=C/c1ccc2c(c1)OCO2)N1CCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +XWQSYLYFCJTIEL-BTLPPRQPSA-N O=C(/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)N1CCCC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +BFZBGTMIBOQWBA-HRCSPUOPSA-N CCCCC/C=C/C=C/C(=O)N1CCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +YNWJEUJZYKLCJG-CYBMUJFWSA-N COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)NCC4)OCO3 chembl_34 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +HPWGRUBQQWPQKG-UHFFFAOYSA-N COc1cccc2c1C(=O)c1nccc3cc4c(c-2c13)OCO4 chembl_34 4.5 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +RTRVKTRUQDUIKV-UHFFFAOYSA-N O=Cc1cc2c(cc1O)[nH]c1cc(O)ccc12 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KEOVBZCNPLZCSV-KLXOJTCSSA-N C=C[C@H]1C=C[C@H]2[C@@H]3C[C@H](C)CC[C@H]3[C@@H]3Oc4ccc(cc4)C[C@]4(O)NC(=O)[C@H](C(=O)[C@@H]1[C@H]23)C4N1C(=O)[C@H]2C(=O)[C@H]3[C@@H](C=C)C=C[C@H]4[C@@H]5C[C@H](C)CC[C@H]5[C@H](Oc5ccc(cc5)C[C@@H]2C1=O)[C@@H]43 chembl_34 6.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +QGVTUVNUXZJECW-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCC2 chembl_34 5.0 acid-fast +RGCGUASJBFJAKF-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2 chembl_34 5.0 acid-fast +DYVZFRUJFVGVJO-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2 chembl_34 5.0 acid-fast +ZJKSGOZDULBXKX-UHFFFAOYSA-N c1cc[n+]2c(c1)CCCCCCCCCCCCC[n+]1cccc(c1)CCCCCCCCCCCCC2 chembl_34 5.0 acid-fast +UBHWHOTUTGGLGV-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2 chembl_34 5.0 acid-fast +CVJGOXTUHXIHPC-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2 chembl_34 4.0 acid-fast +SDPOFOYJCOPMMV-UHFFFAOYSA-N COc1c2ccoc2nc2c3c(ccc12)OCO3 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QGCORDIPOBZNKC-UHFFFAOYSA-N COc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CVJHRDUVYHASOG-UHFFFAOYSA-N COc1cc(-c2ccccc2)nc2ccccc12 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PPZWAJHYVRKUKB-CIOMHPFRSA-N CCC1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1 chembl_34 4.0 ['Pentacyclic guanidine alkaloids', 'Polyamines'] ['Guanidine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] acid-fast +OLMJSUULLUIXMS-LEWJYISDSA-N CCCCCCC[C@H]1C[C@H]2CCC3=C(C(=O)OCCCCNC(=N)N)C(CCCCC)=NC(=N1)N32 chembl_34 4.0 ['Bicyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] acid-fast +JHUNDPSWNACCLC-UGGDCYSXSA-N CCCCCCC[C@H]1C[C@H]2CCC3=C(C(=O)OCCCCNC(=N)N)C(CCCCC)N=C(N1)N32 chembl_34 4.0 ['Bicyclic guanidine alkaloids', 'Tricyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] acid-fast +CZTJWJLHIXLJLN-ADAIMICVSA-N CCCCCCC[C@@H]1C[C@@H]2CCC3=C(C(=O)OCCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)NC(=N4)N65)C(C)N=C(N1)N32 chembl_34 5.0 ['Tricyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] acid-fast +YVIYYIINOVTGCN-KWQFWETISA-N NC1=N[C@@]23CCCN2C(=O)c2[nH]cc(Br)c2[C@@H]3N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FVLGAHNJYSRHPC-KSMVGCCESA-N Cl.Nc1ncc(C/C=C/NC(=O)c2cc(Br)c[nH]2)[nH]1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] acid-fast +JZQFIFOTCYCVEG-XQOOQLJESA-N [C-]#[N+]C(C)(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@]3([N+]#[C-])CCC(=C)[C@@H]1[C@H]23 chembl_34 5.5 [] [] [] acid-fast +XTRSXYIHSDLQAO-GZMWBSFESA-N [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN4CCC4=O)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 chembl_34 5.0 [] [] [] acid-fast +ARROHAGMYMXOMB-CHAFXPNMSA-N C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34 5.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +QVDQRPBOZUHTCX-CPGXJQKCSA-N C[C@H](C/C=C/C(C)(C)OO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +MNBULVJBKRSNLP-GSYFYXRESA-N C=C(C)C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)OO chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +NEYCGDYQBQONFC-GGPFZBFUSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@@]21C chembl_34 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +KWAMDQVQFVBEAU-HMWIRDDCSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C chembl_34 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +LEZUOOMHPQNMID-KOVAIMQCSA-N C#C[C@@]12O[C@]1(CO)[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CC2=O chembl_34 4.0 [] [] [] acid-fast +XSCMXRKBYGJOTO-KOVAIMQCSA-N C#C[C@@]12O[C@]1(C=O)[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CC2=O chembl_34 5.0 [] [] [] acid-fast +BOTWFXYSPFMFNR-PYDDKJGSSA-N C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C chembl_34 5.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +UHRZEAYLIJNZAI-GRDZGFKTSA-N COc1ccc(C(=O)OC2=C(C(C)C)C(=O)C3=C(C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@H]3OC(C)=O)cc1 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +PEMYQKCCIHCGME-FCIYXJNOSA-N CC(=O)O[C@H]1C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O chembl_34 5.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +UAZRHHCHUYOJQV-RBZFPXEDSA-N CC(C)C1=C(O)C(=O)C2=C(C=C[C@H]3C(C)(C)CCC[C@]23C)C1=O chembl_34 5.0 ['Icetexane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +QPJRFHRTQNTKHS-ZNWBIBPKSA-N CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ILQLITDRYFHAGM-NSISKUIASA-N CC(C)(O)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +OOHFJWCHEFCJDC-ABHMUUKNSA-N CC(C)[C@]12C=C3CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@]3(CC1)OO2 chembl_34 4.0 ['Abietane diterpenoids', 'Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +MHVJRKBZMUDEEV-APQLOABGSA-N C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 chembl_34 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +NIDZNHLMGGKZCO-XGVTUJSESA-N CCCCOC(=O)[C@]12CC[C@@]3(C)C[C@H]4O[C@@]4(C)[C@H]4O[C@H]4[C@H]3[C@@H]1CC[C@@H]2C(C)C chembl_34 5.0 ['Mulinane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +SBAHYWDBNDLKOR-PFQOATRYSA-N CCCOC(=O)[C@]12CC[C@@]3(C)C[C@H]4O[C@@]4(C)[C@H]4O[C@H]4[C@H]3[C@@H]1CC[C@@H]2C(C)C chembl_34 5.0 ['Mulinane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +FBDWYJRHNLBHRB-DEDMPRLZSA-N CCCOC(=O)[C@]12CC[C@@]3(C)CC[C@@](C)(O)C=C[C@H]3[C@@H]1CC[C@@H]2C(C)C chembl_34 5.0 ['Mulinane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +LFQXIQANLOWZLO-JIFZMYKYSA-N CC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)CC[C@]3(C)CC[C@]12CO chembl_34 5.0 ['Mulinane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +HDXBABDTJZLDOP-LNQCWKBBSA-N CC(=O)OC[C@@]12CC[C@]3(C)[C@@H](C(C)C)CC[C@H]3[C@@]13C[C@H]3[C@](C)(O)CC2 chembl_34 5.0 ['Mulinane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +VSNVWIZDXRKDSQ-UHFFFAOYSA-N Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c2c1nnc1cc(Cl)c(F)cc12 chembl_34 5.0 5.0 gram-positive +LARHRPSRRMYGJI-UHFFFAOYSA-N Cc1nn(C(=O)c2ccc(F)cc2)c2c1nnc1cc(Cl)c(F)cc12 chembl_34 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LVADZTADKHGSGB-UHFFFAOYSA-N Cc1nn(C(=O)c2ccc(Cl)cc2Cl)c2c1nnc1cc(Cl)c(F)cc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AGHKSLGKWNMBKW-UHFFFAOYSA-N Cc1nn(C(=O)COc2ccccc2)c2c1nnc1cc(Cl)c(F)cc12 chembl_34 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RAJDHBHKRNQQDP-UHFFFAOYSA-N Cc1nn(C(=O)Cc2ccccc2)c2c1nnc1cc(Cl)c(F)cc12 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YTCMWYCWGFHPMO-UHFFFAOYSA-N Cc1nn(C(=O)c2ccccc2)c2c1nnc1cc(Cl)c(F)cc12 chembl_34 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VDYGMQDDBJMQGS-GTFRXIJESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)CCC(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KLONPCIQOJGNBV-NBWOUMIXSA-N CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)C)CC[C@H]2[C@]23C[C@H]2[C@](C)(O)CC[C@]13C chembl_34 5.0 ['Mulinane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +KPWVRBTUQXCJBD-GSYZSJPYSA-N CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@@]1(C)CC[C@@](C)(O)[C@@H]3C[C@@]231 chembl_34 5.0 ['Mulinane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +QGBJYBAYHYMEBA-SLJSYBAPSA-N C=C1C(=O)O[C@@H]2/C=C(\C(=O)O)CC/C=C(\C)CC[C@@H]12 chembl_34 4.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +LEMMNOMGQFFVKL-SXRMYDBASA-N C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(C)OC(=CC1=O)C(=C)[C@@H]2O chembl_34 6.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +QOLGSSCWXRXSJG-QFNWCWRCSA-N C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21 chembl_34 6.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +LEMMNOMGQFFVKL-LFPYARDOSA-N C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(C)OC(=CC1=O)C(=C)[C@H]2O chembl_34 6.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +QOLGSSCWXRXSJG-FTLZPGDLSA-N C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)[C@@H](O)[C@H]2OC(=O)C(=C)[C@@H]21 chembl_34 6.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +BMVJFNLJSZHNNS-ZSKRRJTFSA-N C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@@H]12)O3 chembl_34 5.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +BMVJFNLJSZHNNS-YUDFMKBLSA-N C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 chembl_34 6.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +HTMCLLSRQWRPTN-OKMRAYSCSA-N C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12 chembl_34 6.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +SLQPFNRVJJAVLU-AATRIKPKSA-N COc1cc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc2c1OCO2 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +YMZPIYFSWLDGDY-BQYQJAHWSA-N COc1cc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)cc2c1OCO2 chembl_34 5.0 5.0 4.5 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MMNQUDDQVWIVIR-BQYQJAHWSA-N COc1ccccc1N1CCN(C(=O)/C=C/c2cc(OC)c3c(c2)OCO3)CC1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +SUMXPEMWMXHLLF-ONEGZZNKSA-N COc1cc(/C=C/C(=O)N2CCN(C(C)=O)CC2)cc2c1OCO2 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +DIDDZNZAKYBFOT-NSCUHMNNSA-N COc1cc(/C=C/C(=O)N2CCNCC2)cc2c1OCO2 chembl_34 4.5 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +BEGRJLQLPUZUGF-ONEGZZNKSA-N COc1cc(/C=C/C(=O)N2CCC(C)CC2)cc2c1OCO2 chembl_34 5.0 4.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +UPWNLKGDKSJRTN-BQYQJAHWSA-N COc1cc(/C=C/C(=O)N2C(C)CCCC2C)cc2c1OCO2 chembl_34 5.0 4.5 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZKDOSTKDXULUNU-NSCUHMNNSA-N COc1cc(/C=C/C(=O)N2CCC(O)CC2)cc2c1OCO2 chembl_34 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JJAUBODXTTWHQD-AATRIKPKSA-N COc1cc(/C=C/C(=O)N2CCCCC2)cc2c1OCO2 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +QFYVHVXDBCNFBS-SNAWJCMRSA-N COc1cc(/C=C/C(=O)N2CCCC(O)C2)cc2c1OCO2 chembl_34 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +UUVFVMHUFYIKOU-OWPDYIMASA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)On2nnc3ccccc32)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +IKNUYGJLHHAVHT-VFBNHSMVSA-N C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)C(/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12 chembl_34 6.0 4.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZPMXCTSMZFCELU-DEIVJSAASA-N C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)C(/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12 chembl_34 5.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AJRQEPFSWXTOKF-HTDYBSSPSA-N C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)C(/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12 chembl_34 5.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WTIJXIZOODAMJT-IYKSDEDASA-N CO[C@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@H]7OC(C)(C)[C@@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C chembl_34 8.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +TVQFTXODEQXLCL-PFQJNYNCSA-N COc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)c(C)nn1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SNRZXVXXMRGVHN-CGBWALKFSA-N COc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4c[nH]c5ccccc45)C(=O)O)C3=O)c(C)nn2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YLIFDUORCLAEGS-AHXGIVOUSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NVPNSSFQPOSCJR-LGPLJHASSA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4c[nH]c5ccccc45)C(=O)O)C3=O)c(C)nn2-c2ccccc2)c(C)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FWFVIKJZFXQNGP-CGBWALKFSA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4c[nH]c5ccccc45)C(=O)O)C3=O)c(C)nn2-c2ccccc2)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DBRKHSDBPVEXGJ-CGBWALKFSA-N Cc1cccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4c[nH]c5ccccc45)C(=O)O)C3=O)c(C)nn2-c2ccccc2)c1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IHTOGESEKABBID-VUMGZPTDSA-N Cc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)c(C)nn1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MBZFCSCEPZIOBB-MODQRLIRSA-N Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OCYBBEWWZWPXEP-UIYSYRJOSA-N Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SXUJJVRSZLLXCO-AHXGIVOUSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XDHXAJSRYPVYAP-AHXGIVOUSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OXLDBXHHYQWCCD-AHXGIVOUSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XBQCYGHWULJQJP-AHXGIVOUSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(Cl)c2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZTZQBZOKHYEFKL-SDEVNZIBSA-N Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PSBZYLVXFPGAHW-ALUKBCMLSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ORDVZOKGCJVCGH-UQZWFDBPSA-N Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AUJIMDMGEQGAFY-GENIAPEFSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NLBUVCOUVRMBAF-RWJNZEQESA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccc(O)cc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DSFFWSZAANRELI-BPTDDQHESA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccc(O)cc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IKUWSKAQSMSMJZ-BPTDDQHESA-N Cc1cccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccc(O)cc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LSWNWVLZBZYFGF-XGPRFBRNSA-N Cc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3ccc(O)cc3)C(=O)O)C2=O)c(C)nn1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FJYKMUGHKIJIAR-LLWLYNIOSA-N Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +POWMOBZFZFANIU-GENIAPEFSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MOROYKXPHNQORD-GENIAPEFSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XDCOTZGEUQHQJT-GENIAPEFSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(Cl)c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OOKBPOGXFJKQOA-GEGYVFIFSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HHLCJMSPOLDLNG-IBNIFWCESA-N Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NJFXXLGLEQXDOG-XCOOOMCFSA-N COc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)c(C)nn1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VIGZPBKNILEMGF-BIAHXVBSSA-N COc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AFOBBIRTCUKONQ-FDJRJZQMSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KCQICIXHZYSEAF-MYSISXQJSA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)c(C)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CLEMWKFTNIXQND-BIAHXVBSSA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DPIXZWJVLYLUMX-BIAHXVBSSA-N Cc1cccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AVNBNKITZZSKBH-MVOIGYSNSA-N Cc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)c(C)nn1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +TZWILSVKWLKFDN-BUFPPZMGSA-N Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RKKZZTPTUQICQE-KFTIAJENSA-N Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LQHNLVZFSFUEPQ-FDJRJZQMSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XFKWVDYTHFVINQ-FDJRJZQMSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RRUVMOJEDVEYLQ-FDJRJZQMSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KKZKDVJZTDTHDB-FDJRJZQMSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(Cl)c2)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SJYOKUAKJQUBKE-XQGNUGGCSA-N Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CSDRZPTUCZOTFN-NAZSJVEXSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YZCSHDSWVVFGNJ-VNLJKWRZSA-N Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KWPIIBNVMYLKRY-FGWUVLHQSA-N C=CCO[C@H]1[C@H](N(C)C)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)O[C@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)O[C@@H]1C chembl_34 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZRNGEZBIUYKYOG-DAXAJXKBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KDVKPSPDGPRHSP-UZOBQFSZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +INMCZJKRQGAPFX-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1O)Oc1cc(ccc1O)CCc1ccc-2c(O)c1 chembl_34 5.0 [] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OYDRFFDAUDGDGJ-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(c(O)c1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JMKSVONWZFVEAI-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZCEPVFMKRVLFDX-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cccc(c1)CCc1ccc-2c(O)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OAEVJFPPXJHCKV-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1O)CC2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VSXIMYQGZUVRSK-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1ccc-2cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AWANYYTXBZWDHH-UHFFFAOYSA-N Oc1cc2ccc1-c1ccccc1CCc1ccc(cc1)Oc1cccc(c1)CC2 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NJRGBPLRYCDVMZ-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cccc(c1)CCc1ccc-2cc1 chembl_34 6.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BOUYGLCEMXONNM-SCNHYAOASA-N COc1cc(O)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)[C@@H]1C(C)[C@H]1C(=O)O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZXGLREMHQRTJAV-HICDVDAHSA-N COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)[C@@H]1C(C)[C@H]1C(=O)O chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QRPHINQLIXMDSW-UHFFFAOYSA-N COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)Cc1ccncc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +BFBNLXLYTNCBES-VAWYXSNFSA-N COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)/C=C/C(=O)O chembl_34 4.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WDYAHXCZHAJKRJ-JKQHVQDSSA-N COc1cc(O)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@@H]1C(C)[C@H]1C(=O)O chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WYNFWEHUNYACRN-UHFFFAOYSA-N COc1cc(O)c(S(=O)(=O)N2c3ccccc3CCC2C)cc1NC(=O)CCC(=O)O chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JYPZDNNVIUTBPU-JHFUQJONSA-N COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)[C@@H]1C(C)[C@H]1C(=O)O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UNHBRYVOCOAIOX-UHFFFAOYSA-N COc1cc(OC)c(S(=O)(=O)N2Cc3ccccc3Oc3ccccc32)cc1NC(=O)CCC(=O)O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HXWWKCKINGLXEB-UHFFFAOYSA-N COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)CCC(=O)O chembl_34 4.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FBAFUJWXJUHEKX-UHFFFAOYSA-N COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccc3ccccc3c2)cc1NC(=O)CCC(=O)O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KSPFXCDJIGBEQP-UHFFFAOYSA-N COc1cc(OC)c(S(=O)(=O)N(c2ccc(C)cc2)c2ccc(C)cc2)cc1NC(=O)CCC(=O)O chembl_34 4.0 [] [] [] gram-negative +HMBYJFKSVNZCHG-AWNIVKPZSA-N Cn1nnnc1SCC(=O)N/N=C/c1ccccc1F chembl_34 3.5 [] [] ['Alkaloids'] fungi +NTXKFHURZOPVEQ-WUXMJOGZSA-N Cn1nnnc1SCC(=O)N/N=C/c1ccccc1[N+](=O)[O-] chembl_34 3.5 fungi +JWDREPQULSBIDG-NTUHNPAUSA-N COc1ccc(/C=N/NC(=O)CSc2nnnn2C)cc1 chembl_34 3.5 [] [] ['Alkaloids'] fungi +IYHYIVDPUUZOLR-WUXMJOGZSA-N Cn1nnnc1SCC(=O)N/N=C/c1ccc(O)cc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +VYQJCCXPWUALHS-RIYZIHGNSA-N CN(C)c1ccc(/C=N/NC(=O)CSc2nnnn2C)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +CJOZHMMQXWACBU-YPEHOIGNSA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 6.0 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +UIMMZOZDZSRXGB-UHFFFAOYSA-N COc1c(Br)cc(C=C2OC(=O)C(C(=O)c3cc(Br)c(O)c(Br)c3)=C2c2ccc(O)c(Br)c2)cc1Br chembl_34 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +YKAGAUKZQSESET-DVZOWYKESA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 6.0 6.0 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +KCCCPXKQCGHGDT-LMXLVEHLSA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 5.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +KKSJLDNZJFUGNY-SWNXQHNESA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 6.0 4.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +OKOHTQUUPAXKQZ-WCSRMQSCSA-N O=C1C=C(c2ccc(O)c(Br)c2)/C(=C/c2cc(Br)c(O)c(Br)c2)O1 chembl_34 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +RQFYDYMMVXKTBY-BNNQUZSASA-N O=C1C=C(c2cc(Br)c(O)c(Br)c2)/C(=C/c2cc(Br)c(O)c(Br)c2)O1 chembl_34 5.0 4.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +RMWGZBOMTPESNY-UHFFFAOYSA-N COc1ccc(C=C2OC(=O)C=C2c2ccc(O)c(Br)c2)cc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +KBZLYXAVDMVYSJ-UHFFFAOYSA-N COc1ccc(C=C2OC(=O)C=C2c2cc(Br)c(O)c(Br)c2)cc1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +WOJXBWZIOKWNOU-UHFFFAOYSA-N COC(=O)C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(C(=O)OC)c1cc(Br)c(O)c(Br)c1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BREHBFOCEMKNAS-UHFFFAOYSA-N COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)OC1=C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 chembl_34 6.0 5.5 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +PFYWKGUTCUHXDB-QHCPKHFHSA-N COc1ccc(C=C2OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1 chembl_34 5.0 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +YPRPNGIQHRPLSH-QVARGSHZSA-N COc1c(Br)cc([C@H](O)C2=C(c3ccc(O)c(Br)c3)/C(=C/c3ccc(O)c(Br)c3)OC2=O)cc1Br chembl_34 6.0 6.0 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +PBBZTMCEDDBMGI-FEMPSECESA-N CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Sc1c2ccccc2cn1[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XODZJZKWJRBHAQ-ZFGMTKSDSA-N CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1c2ccccc2cn1[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC3=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RFEKWRFPFBETAD-SXYLVKBWSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6ccccc6c5S[C@@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MGFSQJVFBHIBRO-QBOSJENASA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6ccccc6c5S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +STFMZAVFWZBPEN-VMFSBBNWSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6cc7ccccc7cc6c5Sc5nc6ccccc6s5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PSSZPEVBSZVRLN-VNHGMQBCSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6cc7ccccc7cc6c5Sc5ncccn5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SDNSEXHOAREBMY-JCXQFAQYSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6cc7ccccc7cc6c5Sc5ccccc5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IYHJNZSKGNEKLY-ZATRXNGASA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6ccccc6c5Sc5nc6ccccc6s5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RXBSUQMUZOIASA-PNZMZFDOSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6ccccc6c5Sc5ncccn5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 7.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UTPAFYSEEPBHNK-ICIMYFIHSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6ccccc6c5Sc5ccccc5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ATRNZOYKSNPPBF-CYBMUJFWSA-N CCCCCCCCCCC[C@@H](O)CC(=O)O chembl_34 5.0 5.0 ['Hydroxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +MUCMKTPAZLSKTL-LLVKDONJSA-N CCCCCCCCC[C@@H](O)CC(=O)O chembl_34 5.0 5.0 ['Hydroxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +CBWALJHXHCJYTE-OAHLLOKOSA-N CCCCCCCCCCCCC[C@@H](O)CC(=O)O chembl_34 5.0 5.0 ['Hydroxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +LUDYWEIXJWRJRZ-IYBDPMFKSA-N COc1c(NC(=O)[C@H]2CC[C@@H](COc3ccc([N+](=O)[O-])cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, coadd_03_01-02-2020 5.5 6.5 gram-negative +CKBJXVQMQJYGHI-SOUVJXGZSA-N C[C@H]1COc2c(NC(=O)[C@H]3CC[C@@H](COc4cccc(F)c4F)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZHPPNGQRRSCWHO-YESZJQIVSA-N C[C@H]1COc2c(NC(=O)[C@H]3CC[C@@H](COc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZHPPNGQRRSCWHO-ULQDDVLXSA-N C[C@H]1COc2c(NC(=O)[C@H]3CC[C@H](COc4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JAIUTGUZLLRXAA-GASCZTMLSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NC(=O)[C@H]3CC[C@@H](COc4ccc([N+](=O)[O-])cc4)CC3)c(F)c21 chembl_34 5.0 gram-positive +VPSXNGQDJWCZIZ-CALCHBBNSA-N COc1c(NC(=O)[C@H]2CC[C@@H](COc3ccccc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CKBJXVQMQJYGHI-KKUMJFAQSA-N C[C@H]1COc2c(NC(=O)[C@H]3CC[C@H](COc4cccc(F)c4F)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NNNRUSBVPIJZIE-IWUUTNHKSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/NC(=S)Nc5ccc(OC)cc5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C chembl_34 6.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +CPUFFAFEDFNLKG-SHJVOTKUSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/NC(=S)Nc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C chembl_34 6.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +IKTZTTNODAQYEE-SHJVOTKUSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/NC(=S)Nc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C chembl_34 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +ALUPDTVEYKQRMC-KJSDRBHDSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C chembl_34 4.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +DILFKNZJMFIMBV-VBGOFTNHSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5cccc6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +LDWXSZDSVFMOOC-FCHLVHGMSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +XLBZRHVKUWMLDF-HEXKZHLZSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +YHTXUQWDOUDQOM-CTBVKHBLSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(OC)cc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +NPDSGMWNQCOXNI-KNTHJOQCSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4cccc(F)c4)C[C@@H]4C/C(=N/NC(=S)Nc5cccc(F)c5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +QAWWOZZBYBDJMU-KNTHJOQCSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4ccc(Br)cc4)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +CMQHTRDDTJHQDH-VHBISKIFSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4ccc(OC)cc4)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(OC)cc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +IYYFZXPEPRKWQD-RKUWCSKYSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4ccccc4)C[C@@H]4C/C(=N/NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +IXTPFPSUTDWRFR-OXPTVVDLSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N/NC(=S)Nc4cccc(F)c4)[C@@H]4C/C(=N/NC(=S)Nc5cccc(F)c5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +PTUZEOYXLNIHEX-OXPTVVDLSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N/NC(=S)Nc4ccc(Br)cc4)[C@@H]4C/C(=N/NC(=S)Nc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 6.0 [] ['Steroids'] ['Terpenoids'] gram-negative +WXXKIULLBFLFPW-DVWZZLGYSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N/NC(=S)Nc4ccc(C)cc4)[C@@H]4C/C(=N/NC(=S)Nc5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 5.0 [] ['Steroids'] ['Terpenoids'] gram-negative +KTYCEIUIQWBZBV-SUKROYDUSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N/NC(=S)Nc4ccc(OC)cc4)[C@@H]4C/C(=N/NC(=S)Nc5ccc(OC)cc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +QGCDLVMYDMBPJD-UHFFFAOYSA-M COc1cc2ccc3c4ccc5c(c4c[n+](C)c3c2cc1OC)OCO5.[Cl-] chembl_34 4.0 gram-positive +VNDFQJYSPFKGJS-UHFFFAOYSA-M COc1cc2ccc3c4ccc(OC)c(OC)c4c[n+](C)c3c2cc1OC.[Cl-] chembl_34 4.0 gram-positive +YBSASIQJGBCDNM-GHRIWEEISA-N O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccc3[nH]c4ccccc4c3c21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RJAWMEYNOWARFR-GHRIWEEISA-N O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccc3oc4ccccc4c3c21 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +DTFSWBNWMHUZET-QGOAFFKASA-N O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2c1ccc1ccccc21 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WYXDCRNZMLELKS-QGOAFFKASA-N O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccc3ccccc3c21 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WBPIMDOOILLBEQ-NTEUORMPSA-N O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccc(Br)cc21 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BKXKQFYNXUMRPV-NTEUORMPSA-N O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccc(F)cc21 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PKGYSUHFILHBAE-SFQUDFHCSA-N CC(C)(C)c1ccc2c(c1)C(=O)/C(=C/c1ccc3oc4ccccc4c3c1)CO2 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VLHFRHNXGQECDM-RVDMUPIBSA-N COc1cccc2c1OC/C(=C\c1ccc3oc4ccccc4c3c1)C2=O chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XLNDTWCDSQWYND-LFIBNONCSA-N Cc1ccc2c(c1)C(=O)/C(=C/c1ccc3oc4ccccc4c3c1)CO2 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NQZGTYWPAWKPNS-XNTDXEJSSA-N COc1ccc2c(c1)C(=O)/C(=C/c1ccc3oc4ccccc4c3c1)CO2 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LLSOKNKMMTVGME-RVDMUPIBSA-N O=C1/C(=C/c2ccc3oc4ccccc4c3c2)COc2ccccc21 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZRHDULOXEKTGKM-VMPITWQZSA-N Cn1c(C(=O)NN2C(=O)CCSC2C/C=C/c2ccccc2)cc(Br)c1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KVQBISDTHCIDRQ-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CCSC2c2ccc(Cl)cc2)cc(Br)c1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SDRHNQIQHBPSMW-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CCSC2c2ccc(F)cc2)cc(Br)c1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BFHHZWUSODNDOU-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CCSC2c2cc(O)ccc2O)cc(Br)c1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BIXZBIUFZOEKAL-UHFFFAOYSA-N COc1ccc(C2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UIBYSIVNIYZIFN-UHFFFAOYSA-N COc1ccc(C2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)c(O)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NEPKRHZOAZWWQZ-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CCSC2c2ccc([N+](=O)[O-])cc2)cc(Br)c1Br chembl_34 5.0 gram-positive +AVQIIXXYZJUTGJ-UHFFFAOYSA-N COc1ccc(C2SCCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WMYIQFUPHXANRE-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CCSC2c2ccccc2)cc(Br)c1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +POEFHMIKWYJCAW-VMPITWQZSA-N Cn1c(C(=O)NN2C(=O)CSC2C/C=C/c2ccccc2)cc(Br)c1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LYGPWQQWBXUIHU-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CSC2c2ccc(Cl)cc2)cc(Br)c1Br chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DXBJISVWLHZTTM-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CSC2c2ccc(F)cc2)cc(Br)c1Br chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LCZFUUPQXNZWIB-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CSC2c2cc(O)ccc2O)cc(Br)c1Br chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NSCDZQQZZOLGPO-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PNLDHYQDKBAMSP-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)c(O)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PBSWZTLIUZAYDL-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc(Br)c1Br chembl_34 6.0 gram-positive +SDCOEVUWDFWQNK-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2cc(Br)c(Br)n2C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HHMGRDOGQIWMHR-UHFFFAOYSA-N Cn1c(C(=O)NN2C(=O)CSC2c2ccccc2)cc(Br)c1Br chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +DTMJMLXQQIRKTC-NJLBDYGDSA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +AFEPDBNXRBTZAK-UHFFFAOYSA-N Nc1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2s1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BCEBZBVSPUIZNP-UHFFFAOYSA-N Nc1nc2cc(-c3cccc(OC(F)(F)F)c3)ccc2s1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FGMNEHGJGVNIQQ-IKJXHCRLSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccc(-c4csc(N)n4)c3)C2SC1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BSUUSNNJXUZPTQ-UHFFFAOYSA-N Nc1nc(-c2ccccc2-c2cccc(OC(F)(F)F)c2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DECSUJOMETXPTK-UHFFFAOYSA-N CCOC(=O)c1cccc(-c2ccccc2-c2csc(N)n2)c1 chembl_34 4.0 [] [] [] gram-positive +WYSRMXADGCJJRG-UHFFFAOYSA-N O=S(=O)(Nc1nc(-c2ccccc2Br)cs1)c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DYQUNLRYKJXVJC-UHFFFAOYSA-N Nc1nc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YMAPIZCESRQBEB-UHFFFAOYSA-N O=S(=O)(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +GUQYVMJEFBJWER-UHFFFAOYSA-N Nc1nc(-c2cccc(-c3cccc(OC(F)(F)F)c3)c2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IWGSUMGIHRHLAD-UHFFFAOYSA-N CCOC(=O)CCc1ccc(-c2cccc(-c3csc(N)n3)c2)cc1 chembl_34 4.0 [] [] [] gram-positive +ZIGMTMOSCXCHLE-UHFFFAOYSA-N CCOC(=O)COc1ccc(-c2cccc(-c3csc(N)n3)c2)cc1 chembl_34 4.0 [] [] [] gram-positive +FKEIGGWJRUYGHR-UHFFFAOYSA-N COC(=O)c1ccc(-c2csc(N)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DFPOEWBQYSMTBJ-UHFFFAOYSA-N O=S(=O)(Nc1nc(-c2ccccc2F)cs1)c1ccccc1 chembl_34 4.0 [] [] [] gram-positive +TVEOYNAPJWRTLM-UHFFFAOYSA-N Fc1cccc(Nc2nc(-c3cccc(Br)c3)cs2)c1 chembl_34 5.0 [] [] [] gram-positive +SSDOVEORQGFDOP-UHFFFAOYSA-N Nc1nc(-c2ccc(N3CCOCC3)cc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PWVLBESTTRJTFT-UHFFFAOYSA-N Nc1nc(-c2ccc(OC(F)(F)F)cc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WZZYXUYUVWTSOI-UHFFFAOYSA-N O=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cccc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JZHUAEMEPCQAFH-UHFFFAOYSA-N Fc1cccc(Nc2nc(-c3ccc(N4CCCC4)cc3)cs2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LAAAYLCXBDADNM-UHFFFAOYSA-N Nc1nc(-c2ccc(N3CCCC3)cc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DVNUHKCQBOQYKF-UHFFFAOYSA-N Fc1cccc(Nc2nc(-c3ccc(N4CCOCC4)cc3)cs2)c1 chembl_34 4.0 [] [] [] gram-positive +GWDNDNTTXIIXRS-UHFFFAOYSA-N Nc1nc(-c2ccc3ccccc3c2)cs1 chembl_34 4.0 [] [] [] gram-positive +IQIAVCUUQIGJPO-UHFFFAOYSA-N Nc1nc(-c2cc3ccccc3o2)cs1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OVCKEBNEXYHPRC-CWRNSKLLSA-N CCCCCCCCCC[C@H](O)[C@@H]1O[C@]12C=CC(=O)O2 chembl_34 4.0 ['Miscellaneous polyketides'] ['Miscellaneous polyketides'] ['Polyketides'] acid-fast +BTQRWSUKDHTMKD-DUKGZVIDSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSC(=N2)c2csc(n2)-c2csc(n2)-c2csc(n2)[C@@H](C)NC1=O chembl_34, spark 5.5 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VSOIXBXUFYSVRL-CTHBEMJXSA-N CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@@H]3C[C@@]12OC3(C)C chembl_34 4.0 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +XPVKEIHKYHPNSX-TUKIKUTGSA-N CC1=CC(=O)C[C@]2(C)CC[C@H](C(C)(C)O)C[C@@]12OO chembl_34 4.0 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +CTUOBCVXUFENAP-QHSBEEBCSA-N CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@]12OO chembl_34 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +FJPRABNPMYDAOJ-QHSBEEBCSA-N CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@]12O chembl_34 4.0 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +MEPRCLDIBSGQBP-KYEXWDHISA-N CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@H]12 chembl_34 4.0 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +DGYQFSRCYSJUTM-UHFFFAOYSA-N COc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccccc3)C1C2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FDXCBZIOKCKLEP-UHFFFAOYSA-N COc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1OC chembl_34 4.0 4.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +QPOVAXRQPIMWFQ-UHFFFAOYSA-N COc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccc(F)cc3)C1C2 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KJIPNYWGWXZQPF-UHFFFAOYSA-N COc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccccc3Cl)C1C2 chembl_34 5.0 5.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +BUJZAYWHDVQZSM-UHFFFAOYSA-N COc1cc2c(cc1OC)C1=NN(C(N)=S)C(c3ccncc3)C1C2 chembl_34 4.0 4.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DRPZFPFMLAERPC-UHFFFAOYSA-N COc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=O)cc1 chembl_34 4.0 4.0 6.0 [] [] ['Alkaloids'] fungi +IWFRVCZDVSOEIR-UHFFFAOYSA-N COc1cc2c(cc1OC)C1=NN(C(N)=O)C(c3ccccc3)C1C2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CHMCBJOSDHGBIQ-UHFFFAOYSA-N COc1ccc(C2C3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=O)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NSAVQSFUFNJFAX-UHFFFAOYSA-N COc1cc2c(cc1OC)C1=NN(C(N)=O)C(c3ccc(F)cc3)C1C2 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SGENGEOIJHYIQG-UHFFFAOYSA-N COc1cc2c(cc1OC)C1=NN(C(N)=O)C(c3ccccc3Cl)C1C2 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GXWKICGJRDYLKP-UHFFFAOYSA-N COc1cc2c(cc1OC)C1=NN(C(N)=O)C(c3ccncc3)C1C2 chembl_34 5.0 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZJEJGJREDOKQPZ-UHFFFAOYSA-N COc1cc(C2SCC(=O)N2NC(=O)c2ccncc2)ccc1O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MIYTVBARXCVVHZ-RYGJVYDSSA-N C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@]1(O)c2ccc(O)cc2O[C@@H]31 chembl_34 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DDJVLBCETGUEBO-AZUAARDMSA-N CC1(C)C=Cc2cc3c(cc2O1)OC[C@@]1(O)c2ccc(O)cc2O[C@@H]31 chembl_34 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YIFYYPKWOQSCRI-AZUAARDMSA-N CC1(C)C=Cc2c(ccc3c2OC[C@@]2(O)c4ccc(O)cc4O[C@@H]32)O1 chembl_34 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WZKZSZYDBUUHLB-IBBKUXAASA-N C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(COC(C)=O)=C4C[C@@H]12 chembl_34 5.0 ['Cycloeudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +CBRAUJSCEKZDDA-HHSBRKDXSA-N CC[C@H]1C(=O)O[C@H](C)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@@H]1O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +ALFUZUYJAXAEKE-XZPMJXFYSA-N C[C@H]1/C=C/C=C/C=C/C=C/C=C/[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@H](O)[C@@H](C)C(=O)O[C@@H]1C chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +KGVPNLBXJKTABS-UHFFFAOYSA-N Cc1cc(O)no1 chembl_34 5.0 [] [] [] fungi +MDFZYGLOIJNNRM-OAJDADRGSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 5.0 6.0 5.0 ['Dammarane and Protostane triterpenoids', 'Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +ZXYYTDCENDYKBR-UHFFFAOYSA-N O=C1CCC(O)c2cccc(O)c21 chembl_34 5.0 ['Naphthalenones', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +GEURDGODABUDHB-SLFNRPLXSA-N C[C@@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H](n4cnc5ccccc5c4=O)C(=O)N1[C@H]23 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QGTGJHYSECYMPA-QPPKQEJQSA-N C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@](C)(O)c2nc3ccccc3c(=O)n21 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DQQCCKFZJNINST-VCPZKGNQSA-N C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YYLAARMDRFESOL-CVAYNVNESA-N C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SUVZUTHVKIBYOH-KZULUSFZSA-N C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SUVZUTHVKIBYOH-KPZWWZAWSA-N C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O chembl_34 4.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LRXYHMMJJCTUMY-KZXQSYCZSA-N COc1ccc2c3c4n(c2c1)[C@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +WKDABLWSPHOACG-DKNHICIASA-N COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@@]1(O)[C@H]3O chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids'] fungi +IQQGHQDLZFLSGU-YZQOHXRLSA-N COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3OC chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +PIWNJAZCHHBADQ-FEHLYQECSA-N COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3O chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +RIXDFYAJYWMUMR-SFMXACBGSA-N COc1ccc2c3c([nH]c2c1)[C@H](C(C)(C)O)N1C[C@@H]2CCCN2C[C@@]1(O)[C@H]3O chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +DARSEBUZHJPBHI-OSAZLGQLSA-N COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3OC chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +YZJBCQWDGRNRAY-RIVOMEERSA-N COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@@]1(O)[C@H]3O chembl_34 4.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +DBEYVIGIPJSTOR-FHWLQOOXSA-N COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3 chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +BASLFKHKTOFEIK-UHFFFAOYSA-N COc1cc(C2SCC(=O)N2c2ccccc2-c2nc3ccc(C)cc3[nH]2)cc(OC)c1OC chembl_34, spark 3.5 3.25 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DHVGEZSMUJNVHS-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2c2ccccc2-c2nc3ccc(C)cc3[nH]2)cc1OC chembl_34, spark 3.5 4.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FUOUCJXQDVTKRX-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3ccc(O)cc3)[nH]c2c1 chembl_34, spark 3.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ILMNLWSVQMQONB-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3cccc(O)c3)[nH]c2c1 chembl_34, spark 4.0 3.25 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FTTWNTQABKNCMZ-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3ccc(F)cc3)[nH]c2c1 chembl_34, spark 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LZAUXBKZZYUVMM-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3ccc(Cl)cc3Cl)[nH]c2c1 chembl_34, spark 2.5 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DHYOZFYCPFVBGH-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3ccc(Cl)cc3)[nH]c2c1 chembl_34, spark 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ULUVOSLYGJEUOB-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3ccccc3Cl)[nH]c2c1 chembl_34, spark 3.0 3.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FARFLQIKUBSKKL-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 chembl_34, spark 3.5 4.0 3.0 gram-negative +BKCQBTLYPQGILE-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3ccc([N+](=O)[O-])cc3)[nH]c2c1 chembl_34, spark 4.0 3.25 3.0 gram-positive +AACWTPKWGXBZNU-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3cccc([N+](=O)[O-])c3)[nH]c2c1 chembl_34, spark 4.0 4.75 4.0 gram-negative +WNCJZCDMUQKYML-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3N3C(=O)CSC3c3ccccc3[N+](=O)[O-])[nH]c2c1 chembl_34, spark 3.5 3.25 3.0 gram-positive +BMWXEBUSJCQKGM-UHFFFAOYSA-N Cc1ccc2nc(Sc3nnc(-c4cccs4)n3-c3ccccc3)c3nnc(N)n3c2c1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CGYOFLCWOZFMGS-UHFFFAOYSA-N CCNC(=S)Nc1nnc2c(Cl)nc3ccc(C)cc3n12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SRPXTYGFGYMFCR-AUEPDCJTSA-N COc1ccc(/C=N/c2n[nH]c(Sc3nc4ccc(C)cc4n4c(N)nnc34)n2)cc1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +HBGPNZPIAIMOFK-UHFFFAOYSA-N CC(=O)c1ccc(Nc2nc3ccc(C)cc3n3c(NC(=O)c4ccccc4)nnc23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RLFSNHZQTAPAEN-UHFFFAOYSA-N Cc1ccc2nc(N3CCN(c4ccccc4C)CC3)c3nnc(N)n3c2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +FIWBQRFEEXFFDW-UHFFFAOYSA-N Cc1ccc2nc(N3CCCCC3)c3nnc(NC(=O)c4ccccc4)n3c2c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OOJSOILQZFKZEI-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccc(O)cc5O)cc4)nc(N(C)C)n3)ccc12 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DEHAHKKDJRYULL-UHFFFAOYSA-N COc1ccc(C2SC(CN3CCN(c4ccccn4)CC3)C(=O)N2c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1OC chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +POYPFFFZHMNIBL-UHFFFAOYSA-N COc1ccc(C2SC(CN3CCN(c4ccccn4)CC3)C(=O)N2c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +INXISOBOYJJYER-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccccc5C(=O)O)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 [] [] [] fungi +IZLDOWNQXOSBQR-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccccc5Br)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +NVFGXEZAWHBUBK-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccc(O)cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QAQWJCIKYXYNNX-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 fungi +KHNPPFOCVAHBIR-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccc(Cl)cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +JWXUCBMYUIXWKS-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5cccc(F)c5)cc4)nc(N(C)C)n3)ccc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JKRIOZOEJDDAOK-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccc(F)cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MFAMOPUOBNKRKO-UHFFFAOYSA-N Cc1ccc(C2SC(CN3CCN(c4ccccn4)CC3)C(=O)N2c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +OBYMCAPFENXWIY-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccc(Cl)c(Cl)c5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MXBBIXMSZWRKRS-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccc(Cl)cc5Cl)cc4)nc(N(C)C)n3)ccc12 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XUEBXQWSAJBKJO-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)C(CN6CCN(c7ccccn7)CC6)SC5c5ccccc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YGLSXTCXHXBGBZ-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccc(O)cc5O)cc4)nc(N(C)C)n3)ccc12 chembl_34 5.0 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KRSNOEWMKXUCOK-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HGZVSKSFXLQDSG-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UMWDTYBRJAVVTF-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccccc5C(=O)O)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KVXNZGQNUWCZJT-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccccc5Br)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.5 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RWBSYFVHGWAJSW-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccc(O)cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 5.0 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LZUFTPPXLNVEKX-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 fungi +LRXSFUVKFJPCNN-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccc(Cl)cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GROJLPVYDWNTCJ-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5cccc(F)c5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.5 4.5 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NWQRDIZRXFGYHF-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccc(F)cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 5.0 4.0 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JSWYQAZRKXTMHF-UHFFFAOYSA-N Cc1ccc(C2SCC(=O)N2c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1 chembl_34 4.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VISHAPOZHZQRHP-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccc(Cl)c(Cl)c5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ANGWJSCIDPDRHH-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccc(Cl)cc5Cl)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JPCJGWWOHDNZIH-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CSC5c5ccccc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BOZBQBCEQNHWST-WKULSOCRSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccc(O)cc5O)cc4)nc(N(C)C)n3)ccc12 chembl_34 5.0 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GXUXYHXVTVFSAI-KBVAKVRCSA-N COc1ccc(/C=N/c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1OC chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IRRZOPVOWJZXHD-OCSSWDANSA-N COc1ccc(/C=N/c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GSWKMUJIWSEMHJ-OKCVXOCRSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccccc5C(=O)O)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IGURDWBKYXDLKJ-OKCVXOCRSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccccc5Br)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UJLUGNODWKACNO-MUFRIFMGSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccc(O)cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZMAIOFSEBJAWEE-MUFRIFMGSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 fungi +VVMVSGOSZIMXQQ-OKCVXOCRSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccc(Cl)cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HQVMTNZYJRWPEJ-OKCVXOCRSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5cccc(F)c5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WFUZYTDLSMHHOC-OKCVXOCRSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccc(F)cc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ULRJEOWVDHNNJZ-OCSSWDANSA-N Cc1ccc(/C=N/c2ccc(Nc3nc(Oc4ccc5c(C)cc(=O)oc5c4)nc(N(C)C)n3)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BIQSJEYZWJQZDF-IBBHUPRXSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccc(Cl)c(Cl)c5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FEMRBZVSXLGVOA-IBBHUPRXSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccc(Cl)cc5Cl)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +TYWXJVKVOVKRNQ-STBIYBPSSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(/N=C/c5ccccc5)cc4)nc(N(C)C)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SEQFOTZRKBPVQX-WKULSOCRSA-N COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SVLARBFNFGPWLL-KEBDBYFISA-N NC(=S)N/N=C/c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QEDTXKBIJYHOLR-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)n2)cc1C(F)(F)F chembl_34 5.0 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HZBTYIAZQDNTLZ-UHFFFAOYSA-N CC1CC(C)CN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc34)n2)C1 chembl_34 5.0 5.0 5.0 5.0 fungi +LAXCRJSWYBDICG-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(c4ccccc4F)CC3)n2)cc1C(F)(F)F chembl_34 5.0 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UEGGBRRDUSCJCC-UHFFFAOYSA-N CC(C)N1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc34)n2)CC1 chembl_34 4.5 5.0 4.0 4.0 gram-negative +UCLOLZIJWUSJCD-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(c4cccc(Cl)c4Cl)CC3)n2)cc1C(F)(F)F chembl_34 5.5 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ILVRKNWQDXWDMD-UHFFFAOYSA-N CC(=O)N1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc34)n2)CC1 chembl_34 5.0 5.0 5.0 5.0 fungi +BVRYFDRUORSAPD-UHFFFAOYSA-N COc1ccc(CN2CCN(c3nc(Nc4ccc(C#N)c(C(F)(F)F)c4)nc(Oc4ncnc5ccccc45)n3)CC2)c(OC)c1OC chembl_34 6.0 5.0 5.0 5.0 gram-positive +CZEGLEHCTIPHCO-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UACYPQFVCXFOSU-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(c4ccccc4Cl)CC3)n2)cc1C(F)(F)F chembl_34 4.5 5.0 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +GHHILZJRPUFZMW-UHFFFAOYSA-N COc1ccc(N2CCN(c3nc(Nc4ccc(C#N)c(C(F)(F)F)c4)nc(Oc4ncnc5ccccc45)n3)CC2)cc1 chembl_34 5.0 5.0 5.0 5.0 fungi +VEPQKZLCTQGCCB-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1C(F)(F)F chembl_34 6.0 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RQLBUYZSZNABNN-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1C(F)(F)F chembl_34 5.0 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +YODPYVIOGOHQLI-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(c4ccccn4)CC3)n2)cc1C(F)(F)F chembl_34 4.5 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ATXFDEZDKGANIZ-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1C(F)(F)F chembl_34 4.5 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GOSBKVAESJPTEQ-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(c4ncccn4)CC3)n2)cc1C(F)(F)F chembl_34 4.5 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GGVJYDYZRSWYJF-UHFFFAOYSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2Cn2cncn2)cc1 chembl_34 4.0 4.0 4.0 3.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SDHBIAUFTVKUFX-QNEJGDQOSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccc(Cl)cc2[N+](=O)[O-])cc1 chembl_34 4.0 3.5 4.0 3.0 fungi +ZNJGVOLIURCUHL-ULIFNZDWSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2cc(Cl)ccc2Cl)cc1 chembl_34 3.0 3.5 3.0 4.0 [] [] ['Alkaloids'] acid-fast +ISQQMJSFFFCCQD-QNEJGDQOSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccc(Cl)cc2[N+](=O)[O-])cc1 chembl_34 4.0 3.5 4.0 3.0 fungi +SYSZMINDUYUIES-ULIFNZDWSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccc(Cl)c(Cl)c2)cc1 chembl_34 3.5 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-negative +IOBVYEGGWZFROH-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Nc3ccc(F)c(F)c3F)c(F)cc2c1=O chembl_34 4.5 gram-positive +PPMLJOZUROXSCP-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Nc3ccccc3F)c(F)cc2c1=O chembl_34 4.0 gram-positive +PUDZPKSIBLJQKF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Nc3ccc(Cl)cc3)c(F)cc2c1=O chembl_34 5.0 gram-positive +ZOHBLFFRYUFNOJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Nc3cccc(Cl)c3)c(F)cc2c1=O chembl_34 5.5 gram-positive +XAFSLJJLIOTNFY-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Nc3ccccc3Cl)c(F)cc2c1=O chembl_34 5.0 gram-positive +NJCKYOYEGYQECY-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(Nc3ccccc3)c(F)cc2c1=O chembl_34 5.0 gram-positive +NQUUOKANNUBKQG-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1cn(-c2ccccc2)nc1-c1cccs1 chembl_34, spark 6.0 7.0 6.0 [] [] ['Alkaloids'] gram-negative +HGPOJJYLSRCONW-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 chembl_34, spark 7.0 7.0 6.0 gram-positive +KITGQDACUOFYQX-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 chembl_34, spark 7.0 6.0 6.0 [] [] [] gram-positive +BEWVGHWKKKIDRB-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 chembl_34, spark 7.0 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CDCIUUFHDSABPV-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34, spark 6.0 7.0 6.0 [] [] ['Alkaloids'] gram-negative +TXNVWLCOUXZRQX-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34, spark 7.0 7.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IYLWSTZEYSOJID-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 chembl_34, spark 6.0 6.0 7.0 [] [] ['Alkaloids'] fungi +LSJKAUSCEYXSED-UHFFFAOYSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2)cc1 chembl_34 3.0 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-negative +RQGJUBMXJLEFKV-UHFFFAOYSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2CN2CCCC2)cc1 chembl_34 3.0 3.5 3.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +WPBNOMVQNVFOAC-JEIPZWNWSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2c(Cl)cc([N+](=O)[O-])c(Cl)c2Cl)cc1 chembl_34 4.0 4.0 3.0 gram-positive +SBIIHMMPIDTZAN-QNEJGDQOSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 chembl_34 4.0 4.0 3.0 gram-positive +CLQCZSIJEILCSP-ULIFNZDWSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccc(Cl)c(Cl)c2)cc1 chembl_34 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +DZNJLDAHWOHJAG-NVQSTNCTSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 3.5 4.0 3.0 gram-negative +AKZQQDOPLDZECG-NVQSTNCTSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2cccc([N+](=O)[O-])c2)cc1 chembl_34 4.0 4.0 3.0 gram-positive +XBHZSMFKCSLBGB-NVQSTNCTSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccccc2[N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 fungi +SGHYMWTXSRLBEY-QNEJGDQOSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccc(C)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FJGUPJRDHIAFBH-QNEJGDQOSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2cccc(C)c2)cc1 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +KYLIYSBHQTWVTG-QNEJGDQOSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccccc2C)cc1 chembl_34 3.0 3.5 3.0 [] [] ['Alkaloids'] gram-negative +AUXYQTGCESCUSN-QNEJGDQOSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccc(Cl)cc2)cc1 chembl_34 3.0 3.5 3.0 [] [] ['Alkaloids'] gram-negative +IKODXMWJSDUNSW-QNEJGDQOSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2cccc(Cl)c2)cc1 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +PPKCCYQLMIDYQY-QNEJGDQOSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FHOJXOYVCZWRES-NVQSTNCTSA-N COc1ccc(-c2cc(=O)n(-c3cccc(Cl)c3)c(N3CCCC3)c2/N=N/c2ccccc2)cc1 chembl_34 4.0 3.5 3.0 [] [] ['Alkaloids'] gram-positive +IYNANHUWAJOOFA-ULIFNZDWSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 chembl_34 4.0 4.0 3.0 gram-positive +NCXPHBYFNQOMMG-QNEJGDQOSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1 chembl_34 4.0 4.0 3.0 gram-positive +VNUIMDMMDNBXOP-NVQSTNCTSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2cccc([N+](=O)[O-])c2)cc1 chembl_34 4.0 4.0 3.0 gram-positive +WLKUZKWAPPBQSV-NVQSTNCTSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccccc2[N+](=O)[O-])cc1 chembl_34 4.0 4.0 3.0 gram-positive +SPNWPPHGZISPCA-QNEJGDQOSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccc(C)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LXLMFWSWUUXCPO-QNEJGDQOSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2cccc(C)c2)cc1 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +BGYQVGUYUZNDIN-QNEJGDQOSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccccc2C)cc1 chembl_34 3.0 3.5 3.0 [] [] ['Alkaloids'] gram-negative +KKMXMQBPQWUEBI-QNEJGDQOSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccc(Cl)cc2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +VSSRLVHSGRBZHT-QNEJGDQOSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2cccc(Cl)c2)cc1 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +XEXCWWSNBDLVFR-QNEJGDQOSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UYULGDPUZIMSAC-NVQSTNCTSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccccc2)cc1 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +DBUIGXKPYRLRMU-UHFFFAOYSA-N COc1ccc(-c2cc(Cl)n(-c3cccc(Cl)c3)c(=O)c2)cc1 chembl_34 4.0 4.0 3.0 [] [] [] gram-positive +OYBNYLTUKRPSPQ-ULIFNZDWSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2cc(Cl)ccc2Cl)cc1 chembl_34 3.0 3.5 3.0 [] [] ['Alkaloids'] gram-negative +DVXFMKPVGLHTKR-NVQSTNCTSA-N COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2/N=N/c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 4.0 4.0 4.0 fungi +CPWDDOUYFJZJQO-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34, spark 7.0 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FFYUDWSPSHCITM-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccccc3)nc1-c1cccs1)CC(=O)N2c1ccc(F)cc1 chembl_34, spark 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LAHQEDPXUPQKMH-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccccc3)nc1-c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccc(F)cc1 chembl_34, spark 7.0 7.0 6.0 gram-positive +RBNSISJLAHPMIX-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1 chembl_34, spark 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LZGWAHSHLYDGSO-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1 chembl_34, spark 6.0 7.0 6.0 [] [] ['Alkaloids'] gram-negative +KWJKACXYZVBMTN-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)CC(=O)N2c1ccc(F)cc1 chembl_34, spark 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CNKCPJRLQWYZFE-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)CC(=O)N2c1ccc(F)cc1 chembl_34, spark 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +WSPFYUTVJYXJQE-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccccc3)nc1-c1ccc(Br)cc1)CC(=O)N2c1ccc(F)cc1 chembl_34, spark 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CRZMVWDQIALVOZ-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccccc3)nc1-c1ccccc1)CC(=O)N2c1ccc(F)cc1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GQUSGIRFHDACDE-WXUKJITCSA-N O=C(/C=C/c1ccccc1O)c1ccc(C(=O)/C=C/c2ccccc2O)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RSICTIFLWXUMGF-IAGONARPSA-N O=C(/C=C/c1ccc(Br)cc1)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ADEJAXFIQMCDQB-FNCQTZNRSA-N O=C(/C=C/c1cccc(Br)c1)c1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YKIRPCCPQBQNCY-ACFHMISVSA-N COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1OC chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OXTHCMFUXVRIEM-IAGONARPSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 4.0 4.0 4.0 fungi +XJKMOSUBLLYLJT-WXUKJITCSA-N O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 fungi +NVPRMCVGVSRSBD-IAGONARPSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HRDHZNNRLXWJOI-WXUKJITCSA-N O=C(/C=C/c1ccccc1Cl)c1ccc(C(=O)/C=C/c2ccccc2Cl)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YDJKHVQLADEYIK-JYFOCSDGSA-N O=C(/C=C/c1ccccc1)c1ccc(C(=O)/C=C/c2ccccc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZPDVGIKWRQBHAA-FNCQTZNRSA-N O=C(/C=C/c1cccc(Cl)c1)c1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IIDLZLHLZYCRQC-KGMKFKQSSA-N COc1ccc(/C=C/C(=O)c2ccc(C(=O)/C=C/c3ccc(OO)cc3)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XGFCJKFJUFPWJU-YTEMWHBBSA-N COc1ccccc1/C=C/C(=O)c1ccc(C(=O)/C=C/c2ccccc2OC)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VLZPEPJNQVTSFL-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12 chembl_34, spark 4.0 4.0 4.0 fungi +KDEMVAGGHJYALI-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12 chembl_34, spark 4.0 3.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CMZHTPYHCQBYAA-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1c(-c2ccc(S(C)(=O)=O)cc2)[nH]c2ccccc12 chembl_34, spark 4.0 4.0 3.5 gram-positive +ABHFXOJFFVMHIR-UHFFFAOYSA-N CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1 chembl_34, spark 3.0 4.0 3.0 gram-negative +VNFZRKAIISGCQG-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1c(-c2ccc(F)cc2)[nH]c2ccccc12 chembl_34, spark 4.0 4.0 3.5 gram-positive +BTGQMARYGBZEQV-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1c(-c2ccc(F)cc2)[nH]c2ccccc12 chembl_34, spark 4.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UEZGWDQBBCJFJV-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1c(-c2ccc(Br)cc2)[nH]c2ccccc12 chembl_34, spark 4.0 4.0 3.5 gram-positive +ZRWPDFBYTSGNFT-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1c(-c2ccc(Br)cc2)[nH]c2ccccc12 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZYEHMYVFKWBGGG-UHFFFAOYSA-N COc1ccc(-c2[nH]c3ccccc3c2C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 chembl_34, spark 3.0 3.0 3.0 fungi +FXXCYCLMRYIVGO-UHFFFAOYSA-N COc1ccc(-c2[nH]c3ccccc3c2C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +XPDCDIYQWUPWPO-UHFFFAOYSA-N Cc1ccc(-c2[nH]c3ccccc3c2C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 chembl_34, spark 4.0 3.0 3.0 gram-positive +IXOJDIVXSJMNQW-UHFFFAOYSA-N Cc1ccc(-c2[nH]c3ccccc3c2C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1 chembl_34, spark 3.0 4.0 3.0 gram-negative +YNNWBYLUBUWJJM-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1c(-c2ccccc2)[nH]c2ccccc12 chembl_34, spark 4.0 3.0 3.0 gram-positive +BYEQZUJTFRJJAK-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1c(-c2ccccc2)[nH]c2ccccc12 chembl_34, spark 3.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UFDSODACQKNMCP-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DIGZQFRVMMPDBN-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 chembl_34, spark 4.0 4.0 gram-positive +MGZNYRSXWDLBKC-UHFFFAOYSA-N COc1ccc(-n2c(-c3ccccc3)nc(C)c2C)cc1 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +OUNSHLSKSWVAFX-UHFFFAOYSA-N COc1ccc(-n2c(-c3ccc(F)cc3)nc(C)c2C)cc1 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +VSOYQAVMWYAXJN-UHFFFAOYSA-N CCN(CC)c1cccc(OCc2cc(=O)oc3ccc(Br)cc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +AZPCVLLOBSAKNV-UHFFFAOYSA-N CCN(CC)c1cccc(OCc2cc(=O)oc3ccc(Cl)cc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BDVSDPSLCVKSJZ-UHFFFAOYSA-N CCN(CC)c1cccc(OCc2cc(=O)oc3c2ccc2ccccc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HOGGXCFDTHZEAR-UHFFFAOYSA-N CCN(CC)c1cccc(OCc2cc(=O)oc3ccc4ccccc4c23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RAACLKNGQVIFJW-UHFFFAOYSA-N CCN(CC)c1cccc(OCc2cc(=O)oc3cc(C)ccc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NZJPGYMEOSAPEF-UHFFFAOYSA-N CCN(CC)c1cccc(OCc2cc(=O)oc3ccc(C)cc23)c1 chembl_34 5.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QTSCWTNKBZECLL-UHFFFAOYSA-N CC(=O)Nc1cccc(OCc2cc(=O)oc3ccc(Br)cc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +LUVJKZCHPFSFTE-UHFFFAOYSA-N CC(=O)Nc1cccc(OCc2cc(=O)oc3ccc(Cl)cc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MNKRAEPSWVZBAU-UHFFFAOYSA-N COc1ccc2oc(=O)cc(COc3cccc(NC(C)=O)c3)c2c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WALXVAPAWJZWGX-UHFFFAOYSA-N CC(=O)Nc1cccc(OCc2cc(=O)oc3c2ccc2ccccc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HVBDERFYOGCTLC-UHFFFAOYSA-N CC(=O)Nc1cccc(OCc2cc(=O)oc3ccc4ccccc4c23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XLSRULIWPYSJDO-UHFFFAOYSA-N CC(=O)Nc1cccc(OCc2cc(=O)oc3cc(C)ccc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +PFEWFVHXXDRQQR-UHFFFAOYSA-N CC(=O)Nc1cccc(OCc2cc(=O)oc3ccc(C)cc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YIJYSEATKLDSPC-UHFFFAOYSA-N O=c1cc(COc2cccc(OCc3cc(=O)oc4ccc(Br)cc34)c2)c2cc(Br)ccc2o1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DQLQJRKVEXISNQ-UHFFFAOYSA-N O=c1cc(COc2cccc(OCc3cc(=O)oc4ccc(Cl)cc34)c2)c2cc(Cl)ccc2o1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WTXWDALPSVOPQC-UHFFFAOYSA-N COc1ccc2oc(=O)cc(COc3cccc(OCc4cc(=O)oc5ccc(OC)cc45)c3)c2c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XQHPILCQJMIXDY-UHFFFAOYSA-N O=c1cc(COc2cccc(OCc3cc(=O)oc4c3ccc3ccccc34)c2)c2ccc3ccccc3c2o1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SFBYWQHDYWQBAQ-UHFFFAOYSA-N O=c1cc(COc2cccc(OCc3cc(=O)oc4ccc5ccccc5c34)c2)c2c(ccc3ccccc32)o1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZJMVDWHSIZXUNG-UHFFFAOYSA-N O=c1cc(COc2cccc(O)c2)c2cc(Br)ccc2o1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BDTMWIIWYVPGNG-UHFFFAOYSA-N O=c1cc(COc2cccc(O)c2)c2cc(Cl)ccc2o1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VIBZKSDRXLVJKD-UHFFFAOYSA-N COc1ccc2oc(=O)cc(COc3cccc(O)c3)c2c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BYYKBIIYFHIAPP-UHFFFAOYSA-N O=c1cc(COc2cccc(O)c2)c2ccc3ccccc3c2o1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MJKUMYIRRHEIGV-UHFFFAOYSA-N O=c1cc(COc2cccc(O)c2)c2c(ccc3ccccc32)o1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QPZLQYLADJQHND-UHFFFAOYSA-N Cc1ccc2c(COc3cccc(O)c3)cc(=O)oc2c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MJAYQOIAVPMICF-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(COc3cccc(O)c3)c2c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WPEXZNSVEWKGPM-UHFFFAOYSA-N CCN(CC)c1cccc(OCc2cc(=O)oc3ccc(OC)cc23)c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UESOFMWITOTDLS-UHFFFAOYSA-N Cc1ccc2c(COc3cccc(OCc4cc(=O)oc5cc(C)ccc45)c3)cc(=O)oc2c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RDBNKQUZUMZTGK-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(COc3cccc(OCc4cc(=O)oc5ccc(C)cc45)c3)c2c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VXUAZRUUSJWBAN-UHFFFAOYSA-N COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc(OC)c3OC)C2)c(O)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +MENFVLXPWWLCMB-UHFFFAOYSA-N COc1ccc(OC)c(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +BYVUEKAZFHMRAV-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +JQDJJBCOTACHPW-UHFFFAOYSA-N COc1cccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +CCDQZYKWQXIAIN-UHFFFAOYSA-N COc1cccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +XUEWEXVLJLWNDU-UHFFFAOYSA-N COc1cc(OC)cc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZLULHYOAMLEMJY-UHFFFAOYSA-N COc1cc(OC)cc(C2CC(c3ccc(OC)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HLAOSKJQPMELGM-UHFFFAOYSA-N COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)cc3OC)C2)c(O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JVQVWTHTCHSHMY-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JGPUUGXBTYUVSP-UHFFFAOYSA-N COc1cc(OC)cc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WLVKCFGDFIGZLL-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ITWHSQNNNOTYKC-UHFFFAOYSA-N COc1ccc(OC)c(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +TWSWYOBXOAKHEL-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XHRNODKTAYNOKM-UHFFFAOYSA-N COc1cc(OC)cc(-n2c(-c3ccccc3)nc(C)c2C)c1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +WXDUKAQCYIWWCD-UHFFFAOYSA-N COc1cc(OC)cc(-n2c(-c3ccc(F)cc3)nc(C)c2C)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UTSMBABFEUKUEL-UHFFFAOYSA-N CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1c(Cl)cccc1Cl chembl_34 5.0 5.0 5.0 [] [] [] fungi +VKSQWDYIDVONRW-UHFFFAOYSA-N CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1O chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KBEGBFRVJDPUOD-UHFFFAOYSA-N CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(OC)cc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VGOZHEKIVYKBQV-UHFFFAOYSA-N CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +LSUKCKYLSRSXHN-UHFFFAOYSA-N CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccccc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FZCBKGWRPQYFJP-UHFFFAOYSA-N CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(O)cc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IQKKUEYECREODX-UHFFFAOYSA-N CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(O)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FEWUNIPESAYXJV-UHFFFAOYSA-N CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2C1c1ccc(N(C)C)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NGNDLCTWQURBHI-INQZDMBFSA-N CN(C)c1ccc(/C=N/c2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HURBSMRHVMZICN-JDOSIACASA-N COc1cc(/C=N/c2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)cc2)ccc1O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UATSNTSGSAISRG-CYWZMKKLSA-N COc1ccc(/C=N/c2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)cc2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RQVPUSQEBQFPPI-FQYHQVNPSA-N COc1ccc(/C=N/c2ccc(/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +MHMUCRYERSHVJX-ORPWNYHKSA-N O=C1/C(=N\c2ccc(/N=C/c3ccccc3O)cc2)c2ccccc2N1Cc1ccccc1 chembl_34 5.0 [] [] [] gram-positive +VGZBSUJQXMSCLR-GMQXOTJTSA-N O=C1/C(=N\c2ccc(/N=C/c3ccc(Cl)cc3)cc2)c2ccccc2N1Cc1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PIZIZXNJMSQIDK-GMQXOTJTSA-N O=C1/C(=N\c2ccc(/N=C/c3ccc(Br)cc3)cc2)c2ccccc2N1Cc1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IEMZBFSUHVDOGP-ORPWNYHKSA-N O=C1/C(=N\c2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2N1Cc1ccccc1 chembl_34 5.0 gram-positive +JSJWHLNOCKVLRW-UHFFFAOYSA-N CN(C)CCn1c(-c2ccccc2)nc2ccc(Cl)cc2c1=O chembl_34, spark 6.0 5.75 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GHOHQOURGOYBKX-UHFFFAOYSA-N O=c1c2cc(Cl)ccc2nc(-c2ccccc2)n1-c1ccc(F)c(Cl)c1 chembl_34, spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DFUTXRMNDMNPLL-UHFFFAOYSA-N O=c1c2cc(Cl)ccc2nc(-c2ccccc2)n1Cc1ccc(Cl)cc1 chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AKFORVLCZXXOQF-UHFFFAOYSA-N O=c1c2cc(Cl)ccc2nc(-c2ccccc2)n1Cc1ccc(F)cc1 chembl_34, spark 6.0 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UOKYQJRQRWGPCM-UHFFFAOYSA-N O=c1c2cc(Cl)ccc2nc(-c2ccccc2)n1-c1cccc(Cl)c1 chembl_34, spark 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GOJFGUJTIAYZJN-UHFFFAOYSA-N COc1ccc(-n2c(-c3ccccc3)nc3ccc(Cl)cc3c2=O)cc1 chembl_34, spark 6.0 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SJPCGBUZTDSZLO-UHFFFAOYSA-N O=c1c2cc(Cl)ccc2nc(-c2ccccc2)n1-c1ccc(Cl)cc1 chembl_34, spark 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OSBCVGUDZYVTTM-UHFFFAOYSA-N O=c1c2cc(Cl)ccc2nc(-c2ccccc2)n1-c1ccc(F)cc1 chembl_34, spark 6.0 6.0 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NWKGSAQRDLKUHD-UHFFFAOYSA-N NC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 4.0 4.0 gram-positive +GQOYZBOWSIVZQA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2CC(c3cccc4ccccc34)=NN2c2ccccc2)cc1 chembl_34 4.0 4.0 5.0 fungi +LZBDVYRTWJVQAG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2CC(c3cccc4ccccc34)=NN2)cc1 chembl_34 5.0 4.0 4.0 gram-positive +MPMBAEFJMDSSAB-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2CC(c3cccc4ccccc34)=NN2c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 4.0 5.0 5.0 fungi +MVTKNQUAVJUCHQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2CC(c3cccc4ccccc34)=NN2c2ccccc2[N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +BUNLUGGFABLCBS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2CC(c3cccc4ccccc34)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 fungi +CWEFFQHQIXTROA-UHFFFAOYSA-N NC(=S)N1N=C(c2cccc3ccccc23)CC1c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 4.0 5.0 fungi +FXHPDMOWAMXKJM-UHFFFAOYSA-N COc1cc(C2C=C(c3ccc(N)cc3)N=C(S)N2)ccc1O chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MNOZVNQIJXOAIO-UHFFFAOYSA-N Nc1ccc(C2=CC(c3ccc(O)cc3)NC(S)=N2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DPMJEYXPFAFHNM-UHFFFAOYSA-N COc1ccc(C2C=C(c3ccc(N)cc3)N=C(S)N2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +JXEVNSASBKTLMS-UHFFFAOYSA-N Nc1ccc(C2=CC(c3ccccc3)NC(S)=N2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DOEZFTIYDNXPQF-UHFFFAOYSA-N CN(C)c1ccc(C2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)cc1 chembl_34, spark 3.5 3.25 3.0 gram-positive +GASKXQXSVIXQRI-UHFFFAOYSA-N COc1ccc(C2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)cc1 chembl_34, spark 3.5 4.25 4.0 gram-negative +QFMIJNUCHIXKAG-UHFFFAOYSA-N Cc1ccc(C2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)cc1 chembl_34, spark 3.5 3.75 4.0 fungi +XHZJQJHWAWAJQE-UHFFFAOYSA-N Cc1cccc(C2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)c1 chembl_34, spark 3.0 3.0 3.0 fungi +UVFZQVVFQOATHT-UHFFFAOYSA-N Cc1ccccc1C1C=C(c2ccc(N)cc2)N=C(SCCCC#N)N1 chembl_34, spark 3.0 3.25 3.0 gram-negative +BEQJLLXSZRQBQZ-UHFFFAOYSA-N COc1cc(C2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)ccc1O chembl_34, spark 4.0 4.75 4.0 gram-negative +VTDXFVAJBACLCS-UHFFFAOYSA-N N#CCCCSC1=NC(c2ccc(N)cc2)=CC(c2ccc([N+](=O)[O-])cc2)N1 chembl_34, spark 3.0 3.25 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +VTBIZRRTGQOUKC-UHFFFAOYSA-N N#CCCCSC1=NC(c2ccc(N)cc2)=CC(c2ccc(O)cc2)N1 chembl_34, spark 3.5 4.5 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +POKWYQZOWDFQIO-UHFFFAOYSA-N N#CCCCSC1=NC(c2ccc(N)cc2)=CC(c2cccc(O)c2)N1 chembl_34, spark 4.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FEDRJKOAFYYQKO-UHFFFAOYSA-N N#CCCCSC1=NC(c2ccc(N)cc2)=CC(c2ccccc2O)N1 chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SYFGESJTYSDXGQ-UHFFFAOYSA-N N#CCCCSC1=NC(c2ccc(N)cc2)=CC(c2ccc(Cl)cc2)N1 chembl_34, spark 3.5 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +HDSBBOPTTZNNJT-UHFFFAOYSA-N N#CCCCSC1=NC(c2ccc(N)cc2)=CC(c2ccccc2)N1 chembl_34, spark 3.0 3.25 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +BLMJACZANYKGHK-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3c(F)cccc3F)nc2c1 chembl_34, spark 4.0 5.0 3.0 [] [] ['Alkaloids'] gram-negative +GNGUEJCZQBVOHQ-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3ccc(F)cc3F)nc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +JAFNMGRGYIUXLO-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3cccc(F)c3F)nc2c1 chembl_34, spark 3.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DNRITUKZKCLYSB-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3ccc([N+](=O)[O-])cc3Br)nc2c1 chembl_34, spark 3.5 4.0 3.0 gram-negative +YWNRPEXEKHLCHE-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3cccc(Br)c3F)nc2c1 chembl_34, spark 4.5 3.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PATVUXRMLYUUHP-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3ccccc3Br)nc2c1 chembl_34, spark 3.5 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RFMOATOAJNHUIH-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3ccc(F)c(Cl)c3)nc2c1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +YROKRLKCKGRBIG-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3cccc(Cl)c3)nc2c1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +HDPHWKYQKGOEBF-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3cc([N+](=O)[O-])c(O)cc3O)nc2c1 chembl_34, spark 3.5 3.25 3.0 gram-positive +QEOQGVFGGUEMIK-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3ccc(O)c([N+](=O)[O-])c3)nc2c1 chembl_34, spark 3.0 3.25 3.0 gram-negative +VAYRKWXGGPOOQS-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3ccc(O)cc3O)nc2c1 chembl_34, spark 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-positive +OLPLHKPOXOUIIO-UHFFFAOYSA-N Cc1ccn2c(CN(C)C)c(-c3ccccc3O)nc2c1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +XVBMMVLXKBRYBZ-UHFFFAOYSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)C(Cl)C4c4cccc([N+](=O)[O-])c4O)c[nH]c3c12 chembl_34 3.0 4.0 3.0 4.0 gram-negative +VNHWCCRONWAZTC-UHFFFAOYSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)C(Cl)C4c4ccccc4O)c[nH]c3c12 chembl_34 3.0 4.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OQKKTPDHHBUSOD-UHFFFAOYSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)C(Cl)C4c4ccc(Cl)cc4)c[nH]c3c12 chembl_34 3.0 4.0 3.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LNTWFSQEEIZRTJ-UHFFFAOYSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)C(Cl)C4c4ccccc4)c[nH]c3c12 chembl_34 4.0 4.0 3.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QAOWDGNTVJHTKW-KTZMUZOWSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)N/N=C/c4cc([N+](=O)[O-])ccc4O)c[nH]c3c12 chembl_34 4.0 4.0 3.0 3.0 gram-positive +SFWVRQCPXGYWSI-KTZMUZOWSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)N/N=C/c4cccc([N+](=O)[O-])c4O)c[nH]c3c12 chembl_34 3.0 4.0 3.0 4.0 gram-negative +MUJBRDZVVJKZPP-PGGKNCGUSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)N/N=C/c4ccccc4O)c[nH]c3c12 chembl_34 4.0 4.0 3.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GAUKIWIBMAIGSI-YCPBAFNGSA-N COc1cc(/C=N/NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)ccc1O chembl_34 4.0 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZZCJRQQZVGQUMB-KIBLKLHPSA-N COc1ccccc1/C=N/NC(=O)c1c[nH]c2c(ccc3nc(Cl)cc(C)c32)c1=O chembl_34 4.0 4.0 3.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +USTZCGHHDMROEV-UHFFFAOYSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN)c[nH]c3c12 chembl_34 4.0 4.0 3.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VOJHQJSXLCIHAZ-UHFFFAOYSA-N CCOC(=O)c1c[nH]c2c(ccc3nc(Cl)cc(C)c32)c1=O chembl_34 4.0 4.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YCKUHEUPKKDIIH-YBEGLDIGSA-N O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)S1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XHUBJWQZKSGQPZ-YBEGLDIGSA-N O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)S1 chembl_34 4.5 gram-positive +UBCLNWHGOWBBSI-YBEGLDIGSA-N O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)S1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JTRQGOJQBJHGRJ-YBEGLDIGSA-N O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)S1 chembl_34 4.0 [] [] [] gram-positive +XRSPZHGMGXNSKE-YBEGLDIGSA-N O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WTDXZCNEJVVFAH-BOPFTXTBSA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)NC2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GNWPSEVUYKECFP-BOPFTXTBSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)NC2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JQYPSRHCWYXONR-WJDWOHSUSA-N O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NVJYQDZZBOWRLL-UHFFFAOYSA-N CCOC(=O)C1C(=O)CC(C(C)(C)C)N(N=O)C1C(C)(C)C chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WTXUXFBVNRFVME-UHFFFAOYSA-N CC1C(=O)CC(C(C)(C)C)N(N=O)C1C(C)(C)C chembl_34 5.0 3.0 5.0 [] [] ['Alkaloids'] fungi +UTFWMPBJWUBOMO-UHFFFAOYSA-N CC1C(=O)CC(C(C)(C)C)N(C(C)(C)C)C1C(C)(C)C chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +WQMIHDHXRLMSIL-UHFFFAOYSA-N CC(C)(C)C1CC(=O)CC(C(C)(C)C)N1C(C)(C)C chembl_34 5.0 4.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FJMLCEYZQYOTSE-ZDLGFXPLSA-N CCOC(=O)C1/C(=N\O)CC(C(C)(C)C)NC1C(C)(C)C chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +CUKZYHHGTGBAEG-MHWRWJLKSA-N CC1/C(=N/O)CC(C(C)(C)C)NC1C(C)(C)C chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +VMDPFHYVISWISZ-UHFFFAOYSA-N CC(C)(C)C1CC(=NO)CC(C(C)(C)C)N1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +WDULTXCKYVVYNM-UHFFFAOYSA-N CCOC(=O)C1C(=O)CC(C(C)(C)C)NC1C(C)(C)C chembl_34 5.0 4.0 4.5 [] [] ['Alkaloids'] gram-positive +SXWHWRLSIYZHJH-UHFFFAOYSA-N CC1C(=O)CC(C(C)(C)C)NC1C(C)(C)C chembl_34 5.0 4.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +HFFPAGMBINLHLT-UHFFFAOYSA-N CC(C)(C)C1CC(=O)CC(C(C)(C)C)N1 chembl_34 5.0 4.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JNWRTWLDWUDOQW-UHFFFAOYSA-N CC(C)(C)C1CC(=O)CC(C(C)(C)C)N1N=O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KPYFKVPHCLOTGI-UHFFFAOYSA-N CCOC(=O)C1C(=O)CC(C(C)(C)C)N(C(C)(C)C)C1C(C)(C)C chembl_34 5.0 4.0 [] [] [] gram-positive +UVYFAHWMIBGHMU-UHFFFAOYSA-N c1ccc(OCc2nc3ccccc3s2)cc1 chembl_34, spark 6.0 5.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +OANRGOQISMVIQK-UHFFFAOYSA-N c1ccc(SCc2nc3ccccc3s2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YXTQYVCASSUOCC-UHFFFAOYSA-N Clc1ccc(OCc2nc3ccccc3s2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VOSDXZQHHPRCQX-UHFFFAOYSA-N c1ccc(CCc2nc3ccccc3s2)cc1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZPVHAEPSLKTIEY-UHFFFAOYSA-N c1ccc2sc(CCC3CCCCC3)nc2c1 chembl_34 6.0 [] [] [] fungi +SXPFYKWXWAARSR-UHFFFAOYSA-N COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 chembl_34, spark 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +HIKBYDLABOMECE-UHFFFAOYSA-N Cc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 chembl_34, spark 4.0 4.25 5.0 [] [] ['Alkaloids'] fungi +XJFYNWJXBJOGJM-UHFFFAOYSA-N O=C(Cc1ccc(Br)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 chembl_34, spark 4.0 4.75 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KQCZIMJNKUNRAX-UHFFFAOYSA-N O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 chembl_34, spark 4.0 4.0 5.0 [] [] [] fungi +BMSLYXCENWZVCQ-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 chembl_34, spark 4.0 4.75 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QXDMWBWVPZJPCM-UHFFFAOYSA-N O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc([N+](=O)[O-])cc1 chembl_34, spark 4.0 4.75 5.0 fungi +GJEYHPFYHFUESX-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 chembl_34, spark 4.0 5.0 5.0 [] [] [] fungi +LHMLRLJTOAEKDY-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 chembl_34, spark 4.0 5.0 5.0 [] [] [] fungi +ZJZUMZOFGCTXRF-UHFFFAOYSA-N O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Br)cc1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NKJQDYHZZJASBM-UHFFFAOYSA-N O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Cl)cc1 chembl_34, spark 4.0 4.25 5.0 [] [] [] fungi +NUMUYHIYXWNCRO-UHFFFAOYSA-N O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(F)cc1 chembl_34, spark 4.0 4.25 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IJOPIFFAZNKTKE-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccc(Br)cc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +DQRVCFWFOLAZPO-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccc(Cl)cc1 chembl_34, spark 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +TWPJIASMINOHJP-UHFFFAOYSA-N Cc1ccc(C2CC(c3nc4ccccc4[nH]3)=NN2C(=O)c2ccncc2)cc1 chembl_34, spark 4.0 4.75 3.0 [] [] ['Alkaloids'] gram-negative +QNESNGXDXVGZPG-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccc(O)cc1 chembl_34, spark 4.0 4.75 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HJFRTFAZMPXYOW-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccccc1Cl chembl_34, spark 3.5 3.75 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KPOFIERWTNDOMN-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccccc1O chembl_34, spark 4.0 3.25 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZJSKYYPTGJFNKI-UHFFFAOYSA-N CN(C)c1ccc(C2CC(c3nc4ccccc4[nH]3)=NN2C(=O)c2ccncc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KNNCHUHRDAXEHB-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccc(F)cc1 chembl_34, spark 3.5 3.25 3.0 [] [] ['Alkaloids'] gram-positive +GWVKEFHIYGZNSK-UHFFFAOYSA-N COc1ccc(C2CC(c3nc4ccccc4[nH]3)=NN2C(=O)c2ccncc2)cc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +FTORTRMCHPBFAJ-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1cccc(O)c1 chembl_34, spark 4.0 4.25 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CGBVXXQCJLJGNI-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccccc1 chembl_34, spark 4.0 3.75 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SUNLRPWVCMGOLN-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1ccc([N+](=O)[O-])cc1 chembl_34, spark 3.0 3.75 4.0 fungi +NTOMPWMTQBWSOM-UHFFFAOYSA-N COc1cc(C2CC(c3nc4ccccc4[nH]3)=NN2C(=O)c2ccncc2)ccc1O chembl_34, spark 4.0 3.75 4.0 [] [] ['Alkaloids'] fungi +HTFZHKDTMWLQSC-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)CC1c1cccc([N+](=O)[O-])c1 chembl_34, spark 3.0 4.0 4.0 fungi +ZIXGQQPDZQVLCY-UHFFFAOYSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)C(Cl)C4c4cc([N+](=O)[O-])ccc4O)c[nH]c3c12 chembl_34 3.0 3.5 3.0 gram-negative +RCUGDQQDGWIFDN-UHFFFAOYSA-N COc1cc(C2C(Cl)C(=O)N2NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)ccc1O chembl_34 3.0 3.5 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PSFVNRKCRXLXFJ-UHFFFAOYSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)C(Cl)C4c4ccccc4Cl)c[nH]c3c12 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MJIJPUASLTYJAU-KIBLKLHPSA-N COc1ccc(/C=N/NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)cc1 chembl_34 3.0 3.5 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XUCPZSVMHHTCAR-KIBLKLHPSA-N Cc1ccc(/C=N/NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)cc1 chembl_34 4.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CDKCTAOZDAIDGD-YCPBAFNGSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)N/N=C/c4ccc(Cl)cc4)c[nH]c3c12 chembl_34 4.0 3.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AVRGHBDTQFEMKO-YCPBAFNGSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)N/N=C/c4ccccc4Cl)c[nH]c3c12 chembl_34 4.0 3.0 3.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GOVGUBPSAUTQQK-UHFFFAOYSA-N COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)cc1 chembl_34 3.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OZJKCCIOMYAYLJ-UHFFFAOYSA-N COc1ccccc1C1C(Cl)C(=O)N1NC(=O)c1c[nH]c2c(ccc3nc(Cl)cc(C)c32)c1=O chembl_34 3.5 3.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SZMRBINSRJXJQD-UHFFFAOYSA-N Cc1ccc(C2C(Cl)C(=O)N2NC(=O)c2c[nH]c3c(ccc4nc(Cl)cc(C)c43)c2=O)cc1 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BDJQJPMBISPVSZ-YSURURNPSA-N Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)N/N=C/c4ccccc4)c[nH]c3c12 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KTEARDDUPKBPOV-ZROIWOOFSA-N Cn1cccc1/C=C1\SC(=O)N(Cc2ccc(C(=O)O)cc2)C1=O chembl_34 4.0 5.0 4.5 [] [] ['Alkaloids'] gram-negative +JUMVCNVNWASXCF-JYRVWZFOSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccs3)C2=O)cc1 chembl_34 4.5 5.0 4.5 [] [] [] gram-negative +UCLOEXVBYLNOPY-JYRVWZFOSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccco3)C2=O)cc1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +OAOUGLYMQTZFAL-ZROIWOOFSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccncc3)C2=O)cc1 chembl_34 4.5 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BCBOYQRLRBNHEN-ZSOIEALJSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1 chembl_34 4.0 4.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CWHQCUACMHVKMH-ZROIWOOFSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccccn3)C2=O)cc1 chembl_34 4.0 5.0 4.5 [] [] ['Alkaloids'] gram-negative +GRFNTHJXEFXRIC-YVLHZVERSA-N COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HXUCMTONVTXJSL-YBEGLDIGSA-N COc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 chembl_34 5.0 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CRCDCTVWZIOLDO-YBEGLDIGSA-N COc1cccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)c1 chembl_34 5.0 5.0 4.0 [] [] [] gram-positive +RGXDZUZSCTVERM-YBEGLDIGSA-N Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HNQBUPQQFPDDJU-DHDCSXOGSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1 chembl_34 5.5 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CYWIZCKHIDJZAA-DHDCSXOGSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UAWKUWALQWIRLT-GDNBJRDFSA-N O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZMTCLMVXXDGKGK-KAVGSWPWSA-N COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VSUXTDNGDYLBHX-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1-c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +FCKIRKLDUUTSQA-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(C(C)(C)C)cc2)c1-c1ccccc1 chembl_34 5.0 5.0 [] [] [] gram-positive +VEERJKKLLAYCPF-UHFFFAOYSA-N CCOC(=O)c1cnn(C2CCCCC2)c1-c1ccccc1 chembl_34 5.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +ZSTPMVNSYBFTDZ-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc3ccccc3n2)c1-c1ccccc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +MDIUDNOZMJIYGJ-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(F)cc2)c1-c1ccccc1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +RSTCPDRTCVQCJW-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +BYUXTAKDDOSZAD-UHFFFAOYSA-N CCOC(=O)c1cnn(C2CCNCC2)c1-c1ccccc1 chembl_34 6.0 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +BSUFLVKIHAYNLU-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccccc2Br)c1-c1ccccc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +CRAKNVUXWDBBPG-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1-c1ccccc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PQUINLAPDOMWTM-UHFFFAOYSA-N O=c1cc(OCc2nnc(-c3cccs3)[nH]2)c2ccccc2o1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZICGNSVHSKBQQO-UHFFFAOYSA-N O=c1cc(OCc2nnc(-c3ccco3)[nH]2)c2ccccc2o1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JDXPSTFKDIUCEA-UHFFFAOYSA-N COc1cc(-c2nnc(COc3cc(=O)oc4ccccc34)[nH]2)ccc1O chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YWHWPLXIOYPXID-UHFFFAOYSA-N COc1cc(-c2nnc(COc3cc(=O)oc4ccccc34)[nH]2)cc(OC)c1OC chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VYAQQMCVZBYEMG-UHFFFAOYSA-N COc1ccc(-c2nnc(COc3cc(=O)oc4ccccc34)[nH]2)cc1OC chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GTOWCEQWLBZNML-UHFFFAOYSA-N COc1ccc(-c2nnc(COc3cc(=O)oc4ccccc34)[nH]2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SCQKBKSVGKKRBC-UHFFFAOYSA-N Cc1ccc(-c2nnc(COc3cc(=O)oc4ccccc34)[nH]2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZFEZAOQQWPUSSE-UHFFFAOYSA-N O=c1cc(OCc2nnc(-c3ccc(O)cc3)[nH]2)c2ccccc2o1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NSLZNLGAAOARCG-UHFFFAOYSA-N O=c1cc(OCc2nnc(-c3ccc(Br)cc3)[nH]2)c2ccccc2o1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SAUBNSIDSHVFCX-UHFFFAOYSA-N O=c1cc(OCc2nnc(-c3ccc(Cl)cc3)[nH]2)c2ccccc2o1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VTSQPZKUZNRRIN-UHFFFAOYSA-N O=c1cc(OCc2nnc(-c3ccc(F)cc3)[nH]2)c2ccccc2o1 chembl_34, spark 4.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RCSCLIPOCUXTEC-UHFFFAOYSA-N O=c1cc(OCc2nnc(-c3ccccc3)[nH]2)c2ccccc2o1 chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +LKRVVEWHHGULIQ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cnc(SC)n1Nc1ccccc1 chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BKUDINKFJVQLIK-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=O)NC1c1cnc(SC)n1Nc1ccccc1 chembl_34 3.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +QAEJXOVFVCPDLB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cnc(SC)n1Cc1ccccc1 chembl_34 3.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SLVSOEZJEXIAQF-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=O)NC1c1cnc(SC)n1Cc1ccccc1 chembl_34 3.0 3.0 4.0 ['Carboline alkaloids', 'Imidazole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +QGDKBTRZPDDIEZ-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2cccnc2)n1Nc1ccccc1 chembl_34 3.0 4.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +XCOZLOCLLYUCKX-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccn2)n1Nc1ccccc1 chembl_34 4.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +UDFFAPHVCSKFDU-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)n1Nc1ccccc1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] fungi +LBVABUGTNLLSAW-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)n1Nc1ccccc1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] fungi +QEQSAAREZVKVCO-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)n1Nc1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +UZGBQTIQEXQDSV-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2cccnc2)n1Cc1ccccc1 chembl_34 3.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BJQILYRVLAHTIU-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccn2)n1Cc1ccccc1 chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +GEDYOVFUZUAKSJ-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)n1Cc1ccccc1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WCIKYWSBJDOKGG-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)n1Cc1ccccc1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HZZSTFBQXRKGNB-UHFFFAOYSA-N CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2Cl)n1Cc1ccccc1 chembl_34 3.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +LODUQZIQNRLNTG-UHFFFAOYSA-N CCCCOC(=O)C1=C(C)NC(=S)NC1c1cccs1 chembl_34 3.0 3.5 [] [] ['Alkaloids'] gram-negative +LHNQRNWTPRIZQB-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccs2)NC(=O)N1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +YCFVGBSVROYAAB-UHFFFAOYSA-N CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2cccs2)NC(=O)N1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +HPZMBTRYZLUYIF-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccc2Cl)C(c2cccs2)NC(=O)N1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UJJMRDQJSDNDIY-UHFFFAOYSA-N CC1=C(C(=O)OCC(C)C)C(c2cccs2)NC(S)=N1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +VLCPDQFLRPIUNL-VOTSOKGWSA-N O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc[nH]1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MECRGPWYOINKFI-VOTSOKGWSA-N O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc[nH]1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NQBLUSDNVGJHJX-GQCTYLIASA-N O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc[nH]1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HGVZUAGUUSMIDY-VOTSOKGWSA-N O=C(/C=C/c1c(Cl)cccc1Cl)c1ccco1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OARKTGYZPUYUPO-GQCTYLIASA-N COc1ccc(/C=C/C(=O)c2ccco2)cc1O chembl_34 4.5 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CCJQILWWMXROJQ-FNORWQNLSA-N COc1ccc(/C=C/C(=O)c2ccco2)cc1OC chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RJHRFPAQAZJXDX-VOTSOKGWSA-N COc1cc(/C=C/C(=O)c2ccco2)cc(OC)c1OC chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OLBVWHWSOQKFOA-FNORWQNLSA-N COc1ccc(OC)c(/C=C/C(=O)c2ccco2)c1 chembl_34 4.5 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +AFNIVURAVSNOAO-YRNVUSSQSA-N COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1OC chembl_34 4.0 4.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IYBOMVIDVNDNHS-ZRDIBKRKSA-N COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)c(OC)c1OC chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CHKCKZJOXKQZMG-DHZHZOJOSA-N COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(OC)c1OC chembl_34 5.5 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MVGRGZOEEPMMEK-ZHACJKMWSA-N O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2ccccc2c1 chembl_34 5.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RREFXHVMOWTEIH-VOTSOKGWSA-N O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc[nH]1 chembl_34 4.0 3.5 3.0 gram-positive +HBXJOSUNFKXJOK-HWKANZROSA-N O=C(/C=C/c1ccc2c(c1)OCO2)c1ccco1 chembl_34 4.5 4.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NSUYUXFCVIEMIN-VOTSOKGWSA-N O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccco1 chembl_34 4.0 4.0 gram-positive +KVHPQSLLACRXKD-GXDHUFHOSA-N O=C(/C=C/c1ccc2ccccc2c1)c1ccc2ccccc2c1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MKNALJOPBHUVBL-MDZDMXLPSA-N O=C(/C=C/c1ccco1)c1ccc2ccccc2c1 chembl_34 4.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JJTAXHNHBCCVPQ-DHZHZOJOSA-N O=C(/C=C/c1cccc(Br)c1)c1ccc2ccccc2c1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VGJNBNUZUHCBNY-UXBLZVDNSA-N COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1O chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UIASZIZNIOGSLS-WEVVVXLNSA-N O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc2ccccc2c1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DAJQCRGTLOLIJQ-JLHYYAGUSA-N O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1 chembl_34 4.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GLNFFMZPELBRRR-CMDGGOBGSA-N O=C(/C=C/c1ccccc1)c1ccc[nH]1 chembl_34 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HVVACFNXDAHHQB-PKNBQFBNSA-N COc1ccc(OC)c(/C=C/C(=O)c2ccc3ccccc3c2)c1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RDZZZADNNPRXEZ-VMPITWQZSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc[nH]1 chembl_34 4.0 3.0 gram-positive +IXRSRSAIQNFEBQ-DHZHZOJOSA-N O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1 chembl_34 4.0 4.0 gram-positive +QHSCPZNCMULPEF-CMDGGOBGSA-N O=C(/C=C/c1ccccc1)c1ccco1 chembl_34 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VWYWZFMHGUOHBJ-UHFFFAOYSA-N O=c1n(CC#CCN2CCCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1 chembl_34, spark 5.0 4.0 5.0 fungi +PBEVTTOYGPPHMR-UHFFFAOYSA-N CC1CCCCN1CC#CCn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O chembl_34, spark 5.0 4.0 4.0 ['Acetate-derived alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids', 'Pseudoalkaloids'] ['Alkaloids'] gram-positive +GJTRLIPPALRZRX-UHFFFAOYSA-N CC1CCCC(C)N1CC#CCn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=O chembl_34, spark 5.0 4.75 5.0 ['Acetate-derived alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids', 'Pseudoalkaloids'] ['Alkaloids'] fungi +NYDVIWVCDZGRCL-UHFFFAOYSA-N O=c1n(CC#CCN2CCCCCCC2)nc(-c2ccccc2)n1-c1cccc2ccccc12 chembl_34, spark 4.0 4.75 5.0 fungi +WMDMLFAJTMXHMT-UHFFFAOYSA-N O=c1n(CC#CCN2CCCCCC2)nc(-c2ccccc2)n1-c1cccc2ccccc12 chembl_34, spark 5.0 4.0 5.0 fungi +RYXLZHRKNFTDBS-UHFFFAOYSA-N CC1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3cccc4ccccc34)c2=O)C1 chembl_34, spark 5.0 4.0 4.0 gram-positive +FMUGXQQOARNTER-UHFFFAOYSA-N CC1CCCC(C)N1CC#CCn1nc(-c2ccccc2)n(-c2cccc3ccccc23)c1=O chembl_34, spark 4.0 4.0 4.0 ['Acetate-derived alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids', 'Pseudoalkaloids'] ['Alkaloids'] fungi +QUUOPXQZLNZKCL-UHFFFAOYSA-N O=c1n(CC#CCN2CCCC2)nc(-c2ccccc2)n1-c1ccccc1 chembl_34, spark 5.0 4.0 5.0 fungi +SICDEVVHDDYYDI-UHFFFAOYSA-N CC1CCCN(CC#CCn2nc(-c3ccccc3)n(-c3ccccc3)c2=O)C1 chembl_34, spark 5.0 4.75 5.0 fungi +YSMDVDPAAHXULP-UHFFFAOYSA-N CC1CCCCN1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O chembl_34, spark 5.0 4.0 5.0 ['Acetate-derived alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids', 'Pseudoalkaloids'] ['Alkaloids'] fungi +LURPBPPGTPOIAC-UHFFFAOYSA-N O=c1n(CC#CCN2CCCCCCC2)nc(-c2ccccc2)n1-c1ccccc1 chembl_34, spark 5.0 5.0 5.0 fungi +SLFPNJKCCHNBKR-UHFFFAOYSA-N O=c1n(CC#CCN2CCCCCC2)nc(-c2ccccc2)n1-c1ccccc1 chembl_34, spark 5.0 4.75 5.0 fungi +CJLQBTXSZHCKNS-UHFFFAOYSA-N CC1CCCC(C)N1CC#CCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O chembl_34, spark 5.0 4.75 5.0 ['Acetate-derived alkaloids', 'Piperidine alkaloids'] ['Lysine alkaloids', 'Pseudoalkaloids'] ['Alkaloids'] fungi +QCBLZKOIDYNLPR-UHFFFAOYSA-N COc1ccc(N2CCN(c3nc(Oc4cccc5cccnc45)nc(Sc4nnc(-c5cc6ccccc6oc5=O)o4)n3)CC2)cc1 chembl_34 5.0 4.0 4.5 [] [] [] gram-positive +LMEBLPGZFNPROP-UHFFFAOYSA-N COc1ccc(CN2CCN(c3nc(Oc4cccc5cccnc45)nc(Sc4nnc(-c5cc6ccccc6oc5=O)o4)n3)CC2)c(OC)c1OC chembl_34 5.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QMMGKKYAUCQIIV-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)o1 chembl_34 5.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BHZLUNIPYPVGGH-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(c4ccc(F)cc4)CC3)n2)o1 chembl_34 4.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +PPSNHQBJGUNBDI-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(c4ccccc4F)CC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MXRJOIUHKRRDJE-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +UDYMDPJTJDUNMQ-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +GZLHPEHEUPFJFO-UHFFFAOYSA-N CC1CC(C)CN(c2nc(Oc3cccc4cccnc34)nc(Sc3nnc(-c4cc5ccccc5oc4=O)o3)n2)C1 chembl_34 4.5 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WACPLAPSRKPRCZ-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCC(Cc4ccccc4)CC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +CYQSHRZDQPTSLQ-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(Cc4ccccc4)CC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +PQJBUIJRPVSUMQ-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(c4ncccn4)CC3)n2)o1 chembl_34 4.5 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FKBMYQGGGKPKOB-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(c4ccccn4)CC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +MRGLWPTUTWZFBV-UHFFFAOYSA-N CC(C)N1CCN(c2nc(Oc3cccc4cccnc34)nc(Sc3nnc(-c4cc5ccccc5oc4=O)o3)n2)CC1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +PPXMXTVDHKVWRK-UHFFFAOYSA-N CC(=O)N1CCN(c2nc(Oc3cccc4cccnc34)nc(Sc3nnc(-c4cc5ccccc5oc4=O)o3)n2)CC1 chembl_34 4.5 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +NKYYPLLBBFSXNR-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(c4ccccc4)CC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +OHNXFJZAEYUCSI-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCOCC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FDQHWKUZJUOZIX-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCCCC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YKIDIOKAPITIAY-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(c4cccc(Cl)c4Cl)CC3)n2)o1 chembl_34 4.5 4.0 4.5 [] [] ['Alkaloids'] fungi +KKZQSNWZENKHKT-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1nnc(Sc2nc(Oc3cccc4cccnc34)nc(N3CCN(c4cccc(Cl)c4)CC3)n2)o1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HPYIRSBFJQGNTK-UHFFFAOYSA-N CCN1CCN(c2nc(Oc3cccc4cccnc34)nc(Sc3nnc(-c4cc5ccccc5oc4=O)o3)n2)CC1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +PZJSEBRCPZMRPB-UHFFFAOYSA-N CN1CCN(c2nc(Oc3cccc4cccnc34)nc(Sc3nnc(-c4cc5ccccc5oc4=O)o3)n2)CC1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MZWOHGQOEVTZDI-UHFFFAOYSA-N CC1=C(C(=O)Nc2cccnc2)C(c2cccs2)NC(=O)N1 chembl_34 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MGDFNBYHCVCIJR-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccn2)C(c2cccs2)NC(=O)N1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +PSPKQQMSWOZWMH-UHFFFAOYSA-N c1ccc(-c2ccc(C3=NN(c4ccccc4)C(c4ccc(-c5ccccc5)cc4)C3)cc2)cc1 chembl_34 1.0 2.0 1.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GMHBQKAVVHKCSS-UHFFFAOYSA-N COc1ccc(C2=NN(c3ccccc3)C(c3ccc(OC)cc3)C2)cc1 chembl_34 1.0 2.0 1.5 [] [] ['Alkaloids'] gram-negative +QYQFEUWSHBUNLR-UHFFFAOYSA-N Cc1ccc(C2=NN(c3ccccc3)C(c3ccc(C)cc3)C2)cc1 chembl_34 2.0 1.5 1.5 [] [] ['Alkaloids'] gram-positive +FGCZQOHSWGMVPN-UHFFFAOYSA-N c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1 chembl_34 1.0 1.5 2.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JEDHOUQQONVHNM-UHFFFAOYSA-N Brc1ccc(C2=NN(c3ccccc3)C(c3ccc(Br)cc3)C2)cc1 chembl_34 1.0 1.5 1.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +NTHVRFBJCARCTA-UHFFFAOYSA-N Clc1ccc(C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)cc1 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] fungi +UKWYTWNGXNFWRR-UHFFFAOYSA-N Fc1ccc(C2=NN(c3ccccc3)C(c3ccc(F)cc3)C2)cc1 chembl_34 2.0 1.5 1.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JDRJDLCGQCXLMV-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(F)cc2)OC1c1ccco1 chembl_34 3.0 [] [] [] fungi +FNKSSKJPNFVJGD-AWNIVKPZSA-N CC(=O)N1N=C(c2ccc(F)cc2)OC1/C=C/c1ccc(N(C)C)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WSMAXDSOZKWEMX-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(F)cc2)OC1c1ccc(N(C)C)cc1 chembl_34 3.0 [] [] [] fungi +JDMVPUPXKSIKKC-UHFFFAOYSA-N COc1ccc(C2OC(c3ccc(F)cc3)=NN2C(C)=O)cc1O chembl_34 3.0 [] [] [] fungi +DYIPMQCHPIMEQB-UHFFFAOYSA-N COc1ccc(C2OC(c3ccc(F)cc3)=NN2C(C)=O)cc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +RRVYRFUKQYOBCN-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(F)cc2)OC1c1ccc(O)cc1 chembl_34 4.0 [] [] [] fungi +JXVGJYKOJJIDSU-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(F)cc2)OC1c1ccc(F)cc1 chembl_34 3.0 [] [] [] fungi +YXLKAXAIYVXKTK-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(F)cc2)OC1c1ccc(Br)cc1 chembl_34 3.0 [] [] [] fungi +KGBVMIAZVQWJNO-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(F)cc2)OC1c1ccccc1 chembl_34 3.0 [] [] [] fungi +LHXRWWWWTVMWDS-RIYZIHGNSA-N O=C(N/N=C/c1ccco1)c1ccc(F)cc1 chembl_34 3.0 [] [] [] fungi +CPPHBGJAUWFOKM-VIZOYTHASA-N O=C(N/N=C/c1ccc(Br)s1)c1ccc(F)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QCZAOCPBMPQBRN-JJVAODBKSA-N Cc1ccc(/C=C/C=N/NC(=O)c2ccc(F)cc2)cc1 chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DRWCGVXVGHOJLM-WOJGMQOQSA-N CN(C)c1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CAVKMGVVSWMKIL-RQZCQDPDSA-N COc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1O chembl_34 3.0 [] [] ['Alkaloids'] fungi +NRVCEWCBJQQNPJ-LICLKQGHSA-N COc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZGEIOGOWYVXUQV-CXUHLZMHSA-N O=C(N/N=C/c1ccc(O)cc1)c1ccc(F)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DUSPIRYSQZVKSA-RQZCQDPDSA-N O=C(N/N=C/c1ccc(F)cc1)c1ccc(F)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RDWHVIYABJDEJJ-RQZCQDPDSA-N O=C(N/N=C/c1ccc(Br)cc1)c1ccc(F)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WFTMUPMNCOTYAC-MHWRWJLKSA-N O=C(N/N=C/c1ccccc1)c1ccc(F)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LKDNZMZCRDBYPJ-UHFFFAOYSA-N CCCOC1Sc2nnc(-c3ccccc3)n2N=C1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +DFGNDLADEPXSNS-UHFFFAOYSA-N COC1Sc2nnc(-c3ccccc3)n2N=C1c1ccccc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +VPDNUJYUSDBQLE-UHFFFAOYSA-N CCCOC1Sc2nnc(CCC)n2N=C1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +NSGDFBBIZJRTND-UHFFFAOYSA-N O=c1[nH]c(=S)[nH]c2nc3ccc(Br)cc3cc12 chembl_34 5.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NUYFVXSGVCZUAA-UHFFFAOYSA-N O=c1[nH]c(=S)[nH]c2nc3ccc(Cl)cc3cc12 chembl_34 4.5 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NMHITHHZPSYIQM-UHFFFAOYSA-N COc1cccc2cc3c(=O)[nH]c(=S)[nH]c3nc12 chembl_34 4.5 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LVWNGSYMELSJOJ-UHFFFAOYSA-N COc1ccc2nc3[nH]c(=S)[nH]c(=O)c3cc2c1 chembl_34 4.0 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IQYJMDXDPBRMSY-UHFFFAOYSA-N Cc1cccc2cc3c(=O)[nH]c(=S)[nH]c3nc12 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +GVUDZZXTTCJKFI-UHFFFAOYSA-N Cc1ccc2nc3[nH]c(=S)[nH]c(=O)c3cc2c1 chembl_34 4.5 5.0 4.5 [] [] ['Alkaloids'] gram-negative +SQSDYCCKAFRNLS-UHFFFAOYSA-N O=c1[nH]c(=S)[nH]c2nc3ccccc3cc12 chembl_34 4.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +USHXRLAXWGBADO-UHFFFAOYSA-N O=c1[nH]c(=O)c2cc3cc(Br)ccc3nc2[nH]1 chembl_34 4.5 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CZMNJDMXFCGCCP-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(NCCCl)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21 chembl_34 4.5 4.0 4.0 gram-positive +CUBGMANKRYUSTL-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(Nc3ccc(C#N)cc3)nc(NC3CCCCC3)n2)c2ccccc21 chembl_34 4.5 4.0 4.0 gram-positive +FSLSQAJGVKMVDC-UHFFFAOYSA-N CCCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1 chembl_34 4.0 4.0 4.0 fungi +FBLCVXHCPSBTSD-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(Nc3ccc(C#N)cc3)nc(NC3CC3)n2)c2ccccc21 chembl_34 4.5 4.0 4.0 gram-positive +VUIBHODKDWYDDP-UHFFFAOYSA-N CC(C)Nc1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1 chembl_34 4.5 4.0 4.0 gram-positive +SBXVCXKVOLRJDU-UHFFFAOYSA-N CCN(CC)c1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1 chembl_34 5.0 4.0 4.0 gram-positive +IMOSWHAJGGJHPV-UHFFFAOYSA-N CCOC(=O)CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1 chembl_34 4.0 4.0 4.0 fungi +FGIASWAEYTVWMV-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(NCC(=O)O)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21 chembl_34 4.0 4.0 4.0 fungi +ROACVFQLPHPLCE-UHFFFAOYSA-N COc1ccc2[nH]cc(CCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4cc(=O)n(C)c5ccccc45)n3)c2c1 chembl_34 5.0 4.0 5.0 fungi +HWHHLTHFOITCGU-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(NCc3ccccc3)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21 chembl_34 4.5 4.0 gram-positive +WSCUEGLKIRBKOB-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(NCCO)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21 chembl_34 4.0 4.0 gram-positive +LQVUXLQPJZMRGM-UHFFFAOYSA-N CCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1 chembl_34 4.0 4.0 gram-positive +ZXFOVFLQAQOPJT-UHFFFAOYSA-N CN(C)c1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1 chembl_34 4.5 4.0 gram-positive +XFVXTKSIZPZXFB-UHFFFAOYSA-N CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1 chembl_34 4.0 4.0 gram-positive +NEEFYZMJSGQHGM-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(NCCc3cccs3)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21 chembl_34 5.0 4.0 5.0 fungi +BNKRFOKYMSODQM-UHFFFAOYSA-N CCCc1nnc2n1N=C(c1ccccc1)C(OC)S2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +HHLLBQFJGZPQJU-UHFFFAOYSA-N COC1Sc2nncn2N=C1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +CWWKFSQHCFOJEZ-UHFFFAOYSA-N CCc1nnc2n1N=C(c1ccc(Cl)cc1)C(OC)S2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +TTZZFHCSUDMIIM-UHFFFAOYSA-N CCc1nnc2n1N=C(c1ccccc1)C(OC)S2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +BWDXPLJDQZGNMP-UHFFFAOYSA-N CC(C)OC1Sc2nnc(-c3ccccc3)n2N=C1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +NKZGYYSYXMMGDV-UHFFFAOYSA-N CCOC1Sc2nnc(-c3ccccc3)n2N=C1c1ccccc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +NUNQEYWYKMMYJP-UHFFFAOYSA-N CC(C)OC1Sc2nncn2N=C1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +WHSAOXFDGUYFEG-UHFFFAOYSA-N CCOC1Sc2nncn2N=C1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +LEPRSXUIWHIKJN-UHFFFAOYSA-N CCOC1Sc2nnc(CC)n2N=C1c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 fungi +DPQAQIIYBVXXPN-UHFFFAOYSA-N CCOC1Sc2nnc(CC)n2N=C1c1ccc(F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HOIXCRGQEBBZJL-UHFFFAOYSA-N CCOC1Sc2nnc(CC)n2N=C1c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IBPLVWQWWLKGJY-UHFFFAOYSA-N CCCOC1Sc2nncn2N=C1c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RSCLPZTZGWPLPJ-UHFFFAOYSA-N CCCOC1Sc2nnc(CC)n2N=C1c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WLKYEDKHJJSJEN-UHFFFAOYSA-N CCCOC1Sc2nnc(CC)n2N=C1c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IBWUUBFOMVDDBM-UHFFFAOYSA-N CCCc1nnc2n1N=C(c1ccccc1)C(OC(C)C)S2 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LMGRSDDXRVOIBR-UHFFFAOYSA-N CCCc1nnc2n1N=C(c1ccccc1)C(OCC)S2 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YXAWLEYRVASZKA-UHFFFAOYSA-N CCOC1Sc2nnc(CC)n2N=C1c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MKLMLIHZHWQVOZ-UHFFFAOYSA-N CCOC1Sc2nnc(CC)n2N=C1c1ccc(C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GZPLAYPGBDVRMA-UHFFFAOYSA-N CCOC1Sc2nnc(CC)n2N=C1c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MSNQOVSCEGEHSW-UHFFFAOYSA-N CCc1nnc2n1N=C(c1ccccc1)C(OC(C)C)S2 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HHDSBQHCABYZRS-UHFFFAOYSA-N COc1ccc(C2NC(c3ccc(OC)cc3)C3CCCC2C32NNC(=S)N2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ABBRYEXFJWZYAR-UHFFFAOYSA-N Cc1ccc(C2NC(c3ccc(C)cc3)C3CCCC2C32NNC(=S)N2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZYCIBGWFEXZXNS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2NC(c3ccc([N+](=O)[O-])cc3)C3CCCC2C32NNC(=S)N2)cc1 chembl_34 5.0 4.0 5.0 fungi +PBMYFOMISDKCIK-UHFFFAOYSA-N S=C1NNC2(N1)C1CCCC2C(c2ccc(Br)cc2)NC1c1ccc(Br)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +OUVALOWJDMPOEB-UHFFFAOYSA-N S=C1NNC2(N1)C1CCCC2C(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +PLLHDUMUGFMRLI-UHFFFAOYSA-N Fc1ccc(C2NC(c3ccc(F)cc3)C3CCCC2C32NNC(=S)N2)cc1 chembl_34 5.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UKGCMHSGRPNWOO-UHFFFAOYSA-N S=C1NNC2(N1)C1CCCC2C(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZOPYAVUANPOWFN-UHFFFAOYSA-N O=c1[nH]c(=O)c2cc3cc(Cl)ccc3nc2[nH]1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DBDWSDKWBWTJFW-UHFFFAOYSA-N COc1cccc2cc3c(=O)[nH]c(=O)[nH]c3nc12 chembl_34 4.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XKWYSCUOLYNIIZ-UHFFFAOYSA-N COc1ccc2nc3[nH]c(=O)[nH]c(=O)c3cc2c1 chembl_34 4.5 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RUUIYZGSCPLPSQ-UHFFFAOYSA-N Cc1cccc2cc3c(=O)[nH]c(=O)[nH]c3nc12 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UAPMVHCHTOAGDT-UHFFFAOYSA-N Cc1ccc2nc3[nH]c(=O)[nH]c(=O)c3cc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KWHWFTSHDPJOTG-UHFFFAOYSA-N O=c1[nH]c(=O)c2cc3ccccc3nc2[nH]1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZPWITIFHCFPOSH-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(c4ccccc4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +WFNRNDYOHBCFSZ-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LYRJFXRRSFURPR-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCCCC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NBWRKVXXAJVOED-UHFFFAOYSA-N CCN1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc34)n2)CC1 chembl_34 4.0 4.0 4.0 3.0 fungi +NHMNGSPWGRVAFT-UHFFFAOYSA-N CN1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc34)n2)CC1 chembl_34 4.0 4.0 gram-negative +MOJSATXADDSBSO-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3ncnc4ccccc34)nc(N3CCOCC3)n2)cc1C(F)(F)F chembl_34 4.0 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NBKUIDMGXJIBFC-UHFFFAOYSA-N Clc1ccc2c(c1)cc(-c1nc3cc(Br)ccc3[nH]1)c1nnnn12 chembl_34, spark 3.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RKAFRQGLWMENPP-UHFFFAOYSA-N Clc1ccc2c(c1)cc(-c1nc3cc(Cl)ccc3[nH]1)c1nnnn12 chembl_34, spark 4.0 3.5 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UHWKWYFROFSEIC-UHFFFAOYSA-N Cc1ccc2[nH]c(-c3cc4cc(Cl)ccc4n4nnnc34)nc2c1 chembl_34, spark 4.0 4.0 3.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TTZCVDHYSIDSQF-UHFFFAOYSA-N Clc1ccc2c(c1)cc(-c1nc3ccccc3[nH]1)c1nnnn12 chembl_34, spark 4.0 3.0 3.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HTCKJMIGUPGBRK-UHFFFAOYSA-N COc1ccc2c(c1)cc(-c1nc3cc(Br)ccc3[nH]1)c1nnnn12 chembl_34, spark 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WYIMJQNXSFFSCO-UHFFFAOYSA-N COc1ccc2c(c1)cc(-c1nc3cc(Cl)ccc3[nH]1)c1nnnn12 chembl_34, spark 3.0 3.0 3.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NVJYZVAOTHYTLR-UHFFFAOYSA-N COc1ccc2c(c1)cc(-c1nc3cc(C)ccc3[nH]1)c1nnnn12 chembl_34, spark 3.0 3.0 3.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ODGCKUDRYMPCCY-UHFFFAOYSA-N COc1ccc2c(c1)cc(-c1nc3ccccc3[nH]1)c1nnnn12 chembl_34, spark 4.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XTBBCZYJERWCLS-UHFFFAOYSA-N Cc1ccc2c(c1)cc(-c1nc3cc(Br)ccc3[nH]1)c1nnnn12 chembl_34, spark 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FVUIKRLNPAQZSU-UHFFFAOYSA-N Cc1ccc2c(c1)cc(-c1nc3cc(Cl)ccc3[nH]1)c1nnnn12 chembl_34, spark 3.0 3.5 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SOYRDZQXMIPBPQ-UHFFFAOYSA-N Cc1ccc2c(c1)cc(-c1nc3cc(C)ccc3[nH]1)c1nnnn12 chembl_34, spark 3.0 3.5 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PMENAKLCUOYBPW-UHFFFAOYSA-N Cc1ccc2c(c1)cc(-c1nc3ccccc3[nH]1)c1nnnn12 chembl_34, spark 4.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +APGNDYVIEJEFHU-UHFFFAOYSA-N Brc1ccc2[nH]c(-c3cc4ccccc4n4nnnc34)nc2c1 chembl_34, spark 4.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KXGNBWCBOQJTLR-UHFFFAOYSA-N Clc1ccc2[nH]c(-c3cc4ccccc4n4nnnc34)nc2c1 chembl_34, spark 3.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NVNMVHARUBRYBN-UHFFFAOYSA-N Cc1ccc2[nH]c(-c3cc4ccccc4n4nnnc34)nc2c1 chembl_34, spark 3.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MDJXMWGYJVLKPB-UHFFFAOYSA-N c1ccc2c(c1)cc(-c1nc3ccccc3[nH]1)c1nnnn12 chembl_34, spark 4.0 3.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BUOLSBLQAQNNJC-ROVCOPEHSA-N CC1(C)CC[C@]2(C(=O)O)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LRZLCCSZASARJS-UHFFFAOYSA-N COc1cccc(C2C(Cl)C(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)c1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +SLUNRMPWOFGFCK-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)C(Cl)C1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WVCWHLWGPAGHCS-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)C(Cl)C1c1ccccc1Cl chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OCEUVHLZANAROC-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +MIIQAVMZDTXMHK-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccco1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MQBJRVFDYFWNSN-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccc([N+](=O)[O-])cc1 chembl_34, spark 5.0 5.0 5.0 fungi +LCQZOAFWEQAWRT-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccc(F)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AQHCFXLRZRKIPE-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RXUQITKQUALJFN-UHFFFAOYSA-N CN(C)c1ccc(C2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FJUYXHBXRLRALW-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccc(O)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HEGOKKPPXNZBLZ-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccccc1O chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QUIFQDFUUUWBMT-UHFFFAOYSA-N COc1cccc(C2SCC(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)c1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +LLAVJYORWNORRK-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HLPSOFZQMFMQCP-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccccc1Cl chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KBAYSSLJHAJLMC-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CSC1c1ccccc1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +RGSGHIJNJFBWSX-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)C(Cl)C1c1ccco1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AKBMNFVPURWEJR-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1 chembl_34, spark 5.0 5.0 5.0 fungi +SVKMKEIRRXRYJI-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)C(Cl)C1c1ccc(F)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PFPRRXCQEZVGSC-UHFFFAOYSA-N COc1ccc(C2C(Cl)C(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LJRABRXGTKKZDK-UHFFFAOYSA-N CN(C)c1ccc(C2C(Cl)C(=O)N2/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AAPZLCJHWQNVLK-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)C(Cl)C1c1ccc(O)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LZKUUIVMBCNVGK-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)C(Cl)C1c1ccccc1O chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XSSQSJLCSZKCFG-WEVVVXLNSA-N COc1ccc(/C=C/C(=O)c2ccc(N)cc2)c(Cl)c1 chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YAOQTDDKAQMLOZ-DHZHZOJOSA-N COc1cccc(/C=C/C(=O)c2ccc(N)cc2)c1OC chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OAUCQHPVMGUYIP-MDZDMXLPSA-N COc1cccc(/C=C/C(=O)c2cccc(N)c2)c1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BYSPQGTZQKWQHA-CSKARUKUSA-N COc1ccc(/C=C/C(=O)c2ccccc2)c(Cl)c1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MDUXTNDTGOKHMQ-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(=O)NNS(=O)(=O)c3ccc(Br)cc3)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BXIULKVAMBCUPT-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)NNC(=O)COc2ccc3c(Cl)cc(=O)oc3c2)cc1 chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +PRLRGZPJJMXBSY-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(=O)NNS(=O)(=O)c3ccc(F)cc3)ccc12 chembl_34 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +IDUXUNCJHHFLTO-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)NNC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ITKOGMZRPJDWNO-UHFFFAOYSA-N CCOC(=O)c1oc2cc(OC)ccc2c1CNc1ccc2c(C)cc(=O)oc2c1 chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +NANFIQVJPULJKE-UHFFFAOYSA-N COc1ccc2c(CNc3ccc4c(C)cc(=O)oc4c3)c(Br)c(=O)oc2c1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OLVZOZFMWHWDQO-UHFFFAOYSA-N COc1ccc2c(CNc3ccc4c(C)cc(=O)oc4c3)cc(=O)oc2c1 chembl_34 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +WKNUPTRHGDEEAT-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(=O)NNc3ccnc4c(Cl)cccc34)ccc12 chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ISQWQTBBBHEFST-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(=O)NNS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RXKLORKEXAPXCC-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(=O)NNS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc12 chembl_34 4.5 gram-negative +DHTXRXXIYVXEHO-PZMDUNNRSA-N COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=C(O)[C@@H]1CCCC[C@H]1C(=O)O chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +PEXOLKNAMIZUMU-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O.O.O=C(O)C(=O)O chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +INJBQHPKOUHXSH-BTJKTKAUSA-N COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.O=C(O)/C=C\C(=O)O chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +QXQCQUVVBPDJDH-UHFFFAOYSA-N O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1cccc([N+](=O)[O-])c1 chembl_34 4.5 5.0 gram-negative +XGPYZKAOAKQFPL-UHFFFAOYSA-N O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 4.5 gram-positive +YTZUZADIHIBGPG-UHFFFAOYSA-N O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)cc1 chembl_34 5.0 5.0 gram-positive +UYSAVJUWLHMPKS-UHFFFAOYSA-N COc1ccc(-c2sc([S-])n[n+]2C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)cc1[N+](=O)[O-] chembl_34 5.0 5.0 gram-positive +BKPQFVYWCFZGAM-UHFFFAOYSA-N O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)c([N+](=O)[O-])c1 chembl_34 5.0 4.5 gram-positive +IZTNIFRFHKEFOA-UHFFFAOYSA-N O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1cc([N+](=O)[O-])ccc1Cl chembl_34 5.0 5.5 gram-negative +POXSCRBFEXSGFW-UHFFFAOYSA-N O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)[n+]1nc([S-])sc1-c1ccccc1 chembl_34 5.0 5.0 gram-positive +LPCPXSOUWCEIPZ-UHFFFAOYSA-N Cc1sc([S-])n[n+]1C(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 chembl_34 5.0 5.0 gram-positive +VCHZAAMXZOLMSZ-UHFFFAOYSA-N O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 gram-positive +KKVVNLPSCDATSS-UHFFFAOYSA-N O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)cc1 chembl_34 5.0 5.0 gram-positive +BIMNUYOIWGCYJY-UHFFFAOYSA-N COc1ccc(-c2sc([S-])n[n+]2C(=O)c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1[N+](=O)[O-] chembl_34 4.5 5.0 gram-negative +DNGPWFJFKAAQCR-UHFFFAOYSA-N O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccc(Cl)c([N+](=O)[O-])c1 chembl_34 4.5 5.0 gram-negative +FUKHDOAGYMHESG-UHFFFAOYSA-N O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1cc([N+](=O)[O-])ccc1Cl chembl_34 5.5 5.0 gram-positive +HLQHPCUKAIDHMQ-UHFFFAOYSA-N O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1ccccc1 chembl_34 5.5 5.5 gram-positive +BKVUHFSUDJBUPY-UHFFFAOYSA-N Cc1sc([S-])n[n+]1C(=O)c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 chembl_34 5.5 4.5 gram-positive +SWNPGKPRIOLUFR-UHFFFAOYSA-N O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)[n+]1nc([S-])sc1-c1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 gram-positive +IROAIBYOOAEFGE-CMDGGOBGSA-N O=C(/C=C/c1ccc[nH]1)c1ccccc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VLDDOTFTMZJIEM-CMDGGOBGSA-N O=C(/C=C/c1cccs1)c1ccccc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BVAGSGSYUAOFPJ-CMDGGOBGSA-N O=C(/C=C/c1ccco1)c1ccccc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DDNPADUKGZMCHV-CMDGGOBGSA-N O=C(/C=C/c1ccccc1)c1cccs1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XCTLUVILXNDQCJ-MDWZMJQESA-N COc1cc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)OC2c2cc3ccccc3nc2Cl)cc(OC)c1OC chembl_34, spark 3.0 4.0 4.0 fungi +NDKFRWSUUUDGFY-OVCLIPMQSA-N COc1ccc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)OC2c2cc3ccccc3nc2Cl)cc1 chembl_34, spark 4.0 3.75 3.0 gram-positive +BQURDDFJMIBAQX-XNTDXEJSSA-N Cc1ccc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)OC2c2cc3ccccc3nc2Cl)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +ABWWSKGZEDOCHF-VGOFMYFVSA-N O=C(/C=C/c1ccc(O)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cc2ccccc2nc1Cl chembl_34, spark 3.5 4.0 3.0 gram-negative +BZWJDYDDVOLPJH-MDWZMJQESA-N O=C(/C=C/c1cccc(O)c1)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.75 4.0 gram-negative +DPMGNYKLICHPJQ-SDNWHVSQSA-N O=C(/C=C/c1ccccc1O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cc2ccccc2nc1Cl chembl_34, spark 3.5 3.25 3.0 gram-positive +UBPDTCOVBPLUNJ-VGOFMYFVSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cc2ccccc2nc1Cl chembl_34, spark 3.5 3.75 3.0 gram-negative +CMNKKJHCFOCPHA-MDWZMJQESA-N O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cc2ccccc2nc1Cl chembl_34, spark 3.5 3.0 4.0 fungi +FJYCRLACDSBROO-SDNWHVSQSA-N O=C(/C=C/c1ccccc1[N+](=O)[O-])N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cc2ccccc2nc1Cl chembl_34, spark 3.5 4.0 3.0 gram-negative +OGAPBCFKWDBKEY-VGOFMYFVSA-N O=C(/C=C/c1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cc2ccccc2nc1Cl chembl_34, spark 3.0 4.0 4.0 fungi +JUXYIFRHTVDEDG-MDWZMJQESA-N O=C(/C=C/c1cccc(Cl)c1)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 4.0 fungi +XIQNEUBVJMHOAP-SDNWHVSQSA-N O=C(/C=C/c1ccccc1Cl)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cc2ccccc2nc1Cl chembl_34, spark 3.0 3.0 3.0 fungi +SNTSBFBJZMMMQP-UHFFFAOYSA-N C=CCC(Nc1ccc(F)cc1)c1cccc(OCC)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +PJMUQPXWKKRTKR-UHFFFAOYSA-N C=CCC(Nc1ccc(C#N)cc1)c1ccsc1 chembl_34 5.0 5.5 gram-negative +MEYOOYPMRAJJJE-UHFFFAOYSA-N C=CCC(Nc1ccc(Cl)cc1F)c1c(F)cccc1F chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NJTNFMWVKNWTDY-UHFFFAOYSA-N C=CCC(Nc1ccc(F)cc1F)c1ccc(F)cc1F chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NDZVZIWXSQOJRA-UHFFFAOYSA-N C=CCC(Nc1cccc2ncsc12)c1cn(C(C)=O)c2ccccc12 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBGQDDBJQOKAMC-UHFFFAOYSA-N C=CCC(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(-c2ccccc2Cl)o1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QMIDCUROTQRKBR-UHFFFAOYSA-N C=CCOc1ccccc1C(CC=C)Nc1ccc(Oc2ccc(Cl)cc2)cc1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WXPLULUSSKLIDP-UHFFFAOYSA-N C=CCC(Nc1cc(C)ccc1C)C1CCCCC1 chembl_34 5.0 5.0 [] [] [] gram-positive +MZPYOPPPHZKHLN-UHFFFAOYSA-N C=CCC(Nc1ccc(N2CCOCC2)cc1)C1CCCCC1 chembl_34 5.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +KKARUJGSKLUKRZ-UHFFFAOYSA-N C=CCC(Nc1cccc(F)c1)c1cc(OC)ccc1F chembl_34 6.0 6.0 [] [] [] gram-positive +OZCDPSJAWJIZBI-UHFFFAOYSA-N C=CCC(Nc1ccc(C(C)(C)C)cc1)c1ccc(F)cc1F chembl_34 6.0 6.0 [] [] [] gram-positive +BTBXPQUCNVMLDA-UHFFFAOYSA-N C=CCC(Nc1cc(F)c(F)cc1F)c1ccc(F)cc1F chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HLSYNFDAWYRGSQ-UHFFFAOYSA-N C=CCC(NCc1ccc(F)c(F)c1)c1cc2ccccc2o1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FNTHWAMCJIRRCO-UHFFFAOYSA-N C=CCC(Nc1cccc2ccccc12)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZZWSHZCZANYVML-UHFFFAOYSA-N C=CCC(Nc1cccc2ccccc12)c1cc2ccccc2o1 chembl_34 6.0 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SOJDHBILGSIHNA-UHFFFAOYSA-N C=CCC(Nc1ccc(F)c(C(F)(F)F)c1)C1CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QRHSOLJOXBQSAM-HAHDFKILSA-N CCOc1c(/C=N\NC(=O)c2ccncc2)cccc1CN1CCN(C)CC1 chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XSQKYGWOVQKCDP-UCQKPKSFSA-N CCOc1c(/C=N\NC(=O)c2ccncc2)cccc1CN1CCNCC1 chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NVBXCYXVJKNKBK-HMAPJEAMSA-N CCOc1c(/C=N\NC(=O)c2ccncc2)cccc1CN1CCOCC1 chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XTUPRDWGHAZPMG-HMAPJEAMSA-N CCOc1c(/C=N\NC(=O)c2ccncc2)cccc1CN1CCCC1 chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WUGBNEPUHSCMEZ-HAHDFKILSA-N CCOc1c(/C=N\NC(=O)c2ccncc2)cccc1CN1CCCCC1 chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZLBVWYYZOXKTOP-COEJQBHMSA-N CCOc1c(/C=N\NC(=O)c2ccncc2)cccc1CN(c1ccccc1)c1ccccc1 chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +URVUXOSIBRHFJC-ITYLOYPMSA-N CCCCN(CCCC)Cc1cccc(/C=N\NC(=O)c2ccncc2)c1OCC chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UUDABCKBBHEJDD-JLPGSUDCSA-N CCCN(CCC)Cc1cccc(/C=N\NC(=O)c2ccncc2)c1OCC chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BZDRIPVYMWXTFS-HMAPJEAMSA-N CCOc1c(/C=N\NC(=O)c2ccncc2)cccc1CN(CC)CC chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FZJPPSDLOUFDNY-NDENLUEZSA-N CCOc1c(/C=N\NC(=O)c2ccncc2)cccc1CN(C)C chembl_34, spark 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WAFHBRSLNGYCQP-BOPFTXTBSA-N CCOc1ccccc1/C=N\NC(=O)c1ccncc1 chembl_34, spark 5.0 4.5 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WUJUNWPSXZSVTK-UHFFFAOYSA-N COc1ccc(-c2nn3c(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)nc3s2)cc1 chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] acid-fast +BTXHIPBMLBNOCZ-UHFFFAOYSA-N COc1ccc(-c2nn3c(-c4ccc(OC)cc4)c(-c4ccc(SC)cc4)nc3s2)cc1 chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] acid-fast +KMIIPKYRTICUPM-UHFFFAOYSA-N COc1ccc(-c2nn3c(-c4ccccc4)c(-c4ccc(SC)cc4)nc3s2)cc1 chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] acid-fast +RTLWFNVNMMIXMB-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccc(F)cc4)nn3c2-c2ccc(OC)cc2)cc1 chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] acid-fast +HDALJRFZNBLHBA-UHFFFAOYSA-N COc1ccc(-c2c(-c3ccc(SC)cc3)nc3sc(-c4ccc(F)cc4)nn23)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +ICKVQLBWQLTEEW-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(S(N)(=O)=O)nn3c2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BCMJUVLSEBENTO-UHFFFAOYSA-N COc1ccc(-c2c(-c3ccccc3)nc3sc(S(N)(=O)=O)nn23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XJIQRUOCBDZICF-UHFFFAOYSA-N COc1ccc(-c2nc3sc(S(N)(=O)=O)nn3c2-c2ccc(OC)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GVDDBYUIJCAUQL-UHFFFAOYSA-N COc1ccc(-c2c(-c3ccc(SC)cc3)nc3sc(S(N)(=O)=O)nn23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QSNGXVOFLLBOPI-UHFFFAOYSA-N CSc1ccc(-c2nc3sc(S(N)(=O)=O)nn3c2-c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +STQVGSJVMKKBLM-UHFFFAOYSA-N COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2-c2ccc(OC)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SZFPLAXUHZUUEL-UHFFFAOYSA-N COc1ccc(-c2c(-c3ccc(SC)cc3)nc3sc(C(F)(F)F)nn23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JNZYBRHSYMYKTB-UHFFFAOYSA-N CSc1ccc(-c2nc3sc(C(F)(F)F)nn3c2-c2ccccc2)cc1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QHZALLFMOAXWCE-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCN(c5ncccn5)CC4)n3)ccc12 chembl_34 5.0 4.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GJCLVIYPCOJGDL-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCN(c5ccccn5)CC4)n3)ccc12 chembl_34 5.0 4.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IJZRSZHKVXSZOY-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCN(C(C)C)CC4)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YAGRAFKCNWOCEG-UHFFFAOYSA-N CC(=O)N1CCN(c2nc(Nc3ccccc3)nc(Oc3ccc4c(C)cc(=O)oc4c3)n2)CC1 chembl_34 4.5 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +OQBMXJUUFORXMO-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCN(c5ccccc5)CC4)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BBMMDFXNUVWJKO-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZAWKSKUUNHQQEF-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)ccc12 chembl_34 4.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DQAKITXMNSKVHO-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCN(c5cccc(Cl)c5Cl)CC4)n3)ccc12 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WHHBXKFRYSIFND-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCN(c5cccc(Cl)c5)CC4)n3)ccc12 chembl_34 4.5 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UEWFIDOHNPZJEB-UHFFFAOYSA-N CCN1CCN(c2nc(Nc3ccccc3)nc(Oc3ccc4c(C)cc(=O)oc4c3)n2)CC1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IHPFHDTZQFNNTN-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCN(C)CC4)n3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RYQAGKQQFSXNNO-UHFFFAOYSA-N O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCN(c4ncccn4)CC3)n2)c2ccccc2o1 chembl_34 5.0 4.0 5.0 [] [] [] fungi +MBIXNQVFBJPSLU-UHFFFAOYSA-N O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCN(c4ccccn4)CC3)n2)c2ccccc2o1 chembl_34 5.0 4.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VPXXCNWFMKOLHG-UHFFFAOYSA-N CC(C)N1CCN(c2nc(Nc3ccccc3)nc(Oc3cc(=O)oc4ccccc34)n2)CC1 chembl_34 4.0 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BWKCJVVDXNNZOQ-UHFFFAOYSA-N CC(=O)N1CCN(c2nc(Nc3ccccc3)nc(Oc3cc(=O)oc4ccccc34)n2)CC1 chembl_34 4.5 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LYZUTKTVAJVODB-UHFFFAOYSA-N O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCN(c4ccccc4)CC3)n2)c2ccccc2o1 chembl_34 4.0 4.0 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UWIRTWKAFOTFLY-UHFFFAOYSA-N O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c2ccccc2o1 chembl_34 4.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QJAZKSKHEARGRO-UHFFFAOYSA-N O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c2ccccc2o1 chembl_34 4.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HDVXNYRDPKOGGF-UHFFFAOYSA-N O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCN(c4cccc(Cl)c4Cl)CC3)n2)c2ccccc2o1 chembl_34 5.0 4.5 5.0 [] [] [] fungi +OSOFYUFFVMTWFF-UHFFFAOYSA-N O=c1cc(Oc2nc(Nc3ccccc3)nc(N3CCN(c4cccc(Cl)c4)CC3)n2)c2ccccc2o1 chembl_34 4.5 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +RXAQVNNMUIQDSP-UHFFFAOYSA-N CCN1CCN(c2nc(Nc3ccccc3)nc(Oc3cc(=O)oc4ccccc34)n2)CC1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +LAPOUAYUXJEMOU-UHFFFAOYSA-N CN1CCN(c2nc(Nc3ccccc3)nc(Oc3cc(=O)oc4ccccc34)n2)CC1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YSEDUEVEQSRMHE-UHFFFAOYSA-N CCCCn1c(-c2ccc(F)cc2)nc2cc(C#N)ccc21 chembl_34 6.0 fungi +KMQVYLSRFCJXCJ-UHFFFAOYSA-N O=C(CC(NCCc1c[nH]c2ccccc12)C(=O)O)c1ccc(Br)cc1 chembl_34 3.0 [] [] ['Amino acids and Peptides'] gram-positive +FBSQBFGOHFOPDA-UHFFFAOYSA-N O=C(CC(NCCc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1 chembl_34 3.0 [] [] [] gram-positive +XSSTYCVTZTYEGV-UHFFFAOYSA-N Cc1ccc(C(=O)CC(NCCc2c[nH]c3ccccc23)C(=O)O)cc1 chembl_34 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZLDCQNMWIIWNCT-LSDHHAIUSA-N N[C@H](C[C@H](C(=O)O)c1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IYQJIZDZBHIKEN-NWDGAFQWSA-N N[C@H](C[C@H](C(=O)O)c1cccc(-c2ccco2)c1)C(=O)O chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +REZPBMNJSHGDSJ-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3ccc(OC)cc3)C(C)C(=O)C(C)C2c2ccc(OC)cc2)CC1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +RFNOCRVQJNWKBM-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3ccccc3)C(C)C(=O)C(C)C2c2cccc(C)c2)CC1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +FKPPVRUKGKRVIO-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3ccc(F)cc3)CC(=O)C(CC)C2c2ccc(F)cc2)CC1 chembl_34 4.0 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-negative +NTTCSHOOCKLAIB-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3ccccc3)CC(=O)C(CC)C2c2ccccc2)CC1 chembl_34 4.0 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +VZXNYQWBEWYENS-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3cccc(F)c3)CC(=O)C(C)C2c2cccc(F)c2)CC1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NZDZZCVKNLJPDT-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3ccc(F)cc3)CC(=O)C(C)C2c2ccc(F)cc2)CC1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +PVRNAJAWPSTRIO-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3ccc(C)cc3)CC(=O)C(C)C2c2ccc(C)cc2)CC1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MICCTJUONZXGJJ-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3ccccc3)CC(=O)C(C)C2c2ccccc2)CC1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QHIXIBOEFXREHV-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3ccc(Cl)cc3)C(C)C(=O)C(C)C2c2ccc(Cl)cc2)CC1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +YSJRJMLOOVTMDD-UHFFFAOYSA-N CCOC(=O)N1CCN(CC(=O)N2C(c3cccc(F)c3)C(C)C(=O)C(C)C2c2cccc(F)c2)CC1 chembl_34 5.0 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DUHWPSBXJXGYST-UHFFFAOYSA-N CCCCC#CCCCC#CCCCCO chembl_34 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +FUMSNMATQPPKKU-GJNUPAACSA-N CC1(C)CCC[C@@]2(C)C(CO)[C@H]3CC[C@H]2C3C1 chembl_34 4.0 ['Protoilludane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +FUOYIHRFCGVERT-UHFFFAOYSA-N Clc1ccc(C2=NNC(c3cn(-c4ccccc4)nc3-c3cccs3)C2)cc1 chembl_34 3.5 4.0 4.5 [] [] ['Alkaloids'] fungi +TYOHOUSPCQVYAY-JLHYYAGUSA-N O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XJEXOYFUAKYXSI-KESFVHJJSA-N Cc1nc(N/N=C\c2cn(-c3ccccc3)nc2-c2cccs2)sc1/N=N/c1ccc(F)cc1 chembl_34 4.0 4.0 4.5 [] [] [] fungi +OEXQKXMVMRXWAZ-NVMNQCDNSA-N O=C1CS/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2cccs2)N1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QXHWDCMHHVPJGV-CFRMEGHHSA-N C(=N\Nc1nc2nc3ccccc3nc2s1)\c1cn(-c2ccccc2)nc1-c1cccs1 chembl_34 3.5 3.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QBKKUSGHAYXOHD-MFOYZWKCSA-N NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BLAXVDDTTYXJGK-UHFFFAOYSA-N Cc1ccc(NC(=S)N2N=C(c3ccc(Cl)cc3)CC2c2cn(-c3ccccc3)nc2-c2cccs2)cc1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +XBFIYGPKRQUCFK-FMCGGJTJSA-N N/C(=N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1)SCC(=O)Nc1cccs1 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +LNKMILOMFIMCQM-VYYCAZPPSA-N O=c1oc2ccccc2cc1-c1csc(N/N=C\c2cn(-c3ccccc3)nc2-c2cccs2)n1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +USJYETASZDBXTD-WGARJPEWSA-N C(=N\Nc1nc(-c2cc3ccccc3o2)cs1)\c1cn(-c2ccccc2)nc1-c1cccs1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BFDPNKGQHGOJQH-UHFFFAOYSA-N CCCc1ccccc1NC(=S)NC(=O)c1cnn(C)c1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +PNUFCXDQMOGOTI-UHFFFAOYSA-N CC(C)c1ccccc1NC(=S)NC(=O)c1cnn(C)c1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +NSUTYNXTBCXYHR-UHFFFAOYSA-N CCc1ccccc1NC(=S)NC(=O)c1cnn(C)c1 chembl_34 3.5 3.0 [] [] ['Alkaloids'] gram-positive +TVTXCWPPTIONJO-UHFFFAOYSA-N Cc1cccc(NC(=S)NC(=O)c2cnn(C)c2)c1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +GRMBBBOSDPGWQG-UHFFFAOYSA-N Cn1cc(C(=O)NC(=S)Nc2ccccc2C(C)(C)C)cn1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +GIVPJSJNMXBIQE-UHFFFAOYSA-N CCCCCC#CC(c1ccc2c(c1)CCC(C)(C)O2)N1CCOCC1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +WPCDCGVOUALWLK-UHFFFAOYSA-N CCCCCCC#CC(c1ccc2c(c1)CCC(C)(C)O2)N1CCCCC1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +LIEJLSXSUOOPBN-UHFFFAOYSA-N CC1(C)CCc2cc(C(C#Cc3ccccc3)N3CCCCC3)ccc2O1 chembl_34 5.0 acid-fast +VVOHJSPSIODLNK-UHFFFAOYSA-N CC1(C)CCc2cc(C(C#Cc3ccccc3)N3CCOCC3)ccc2O1 chembl_34 5.0 acid-fast +RKJYDMRQQNOIRY-SCVKYSIUSA-N CCOC(=O)[C@H]1N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]2([N+](=O)[O-])C(c3ccc(OC)cc3)Oc3ccccc3[C@@H]12 chembl_34 5.0 acid-fast +JSUCPGZEESFMNH-MLNNCEHLSA-N CCOC(=O)[C@H]1N[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 chembl_34 5.0 acid-fast +JQWLRZXOEJNCRH-MLNNCEHLSA-N CCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 chembl_34 5.0 acid-fast +OTDWDQNDRSPBHH-UHFFFAOYSA-N O=C(CCSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(Cl)c(Cl)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JFZRUMNCYSNJCL-UHFFFAOYSA-N Cc1cccc(C)c1NC(=O)CCSc1nnc(Cn2nnc3ccccc32)o1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +CJZWAADCMJEYBG-UHFFFAOYSA-N O=C(CCSc1nnc(Cn2nnc3ccccc32)o1)Nc1c(Cl)cccc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +TVUHJLGTACETSP-UHFFFAOYSA-N O=C(CCSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(Br)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +CCQXPRLXWBGZPP-UHFFFAOYSA-N COc1ccc(NC(=O)CCSc2nnc(Cn3nnc4ccccc43)o2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WSCNWWNKXMOLGO-UHFFFAOYSA-N O=C(CCSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(F)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AAIJKDFCAWOOSW-UHFFFAOYSA-N O=C(CCSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +NOXMMMSFYWSSEZ-UHFFFAOYSA-N Cc1ccc(NC(=O)CCSc2nnc(Cn3nnc4ccccc43)o2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LAGUZNJBSPSSOY-UHFFFAOYSA-N O=C(CCSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MBDOJMWWYLODIB-UHFFFAOYSA-N O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(Cl)c(Cl)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XKWWXHPEDWHOIF-UHFFFAOYSA-N Cc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc3ccccc32)o1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UVWVCRXWINAUJN-UHFFFAOYSA-N O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1c(Cl)cccc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XHMGBJSMSZFINH-UHFFFAOYSA-N O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(Br)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NJSDLDGTVVGXGF-UHFFFAOYSA-N COc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)o2)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WBQBXIMGZHFWAZ-UHFFFAOYSA-N O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(F)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GZUPJQXATUWFPO-UHFFFAOYSA-N O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +KJNMCBDCDSBSMT-UHFFFAOYSA-N Cc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)o2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HCWOQWPNMHAWMM-UHFFFAOYSA-N O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(Cl)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BSSHCKANTPYWKP-UHFFFAOYSA-N O=C(CCSc1nnc(-c2cccnc2)o1)N1CCOCC1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GVCKJILUXRXMHB-UHFFFAOYSA-N CCCCNC(=O)CCSc1nnc(-c2cccnc2)o1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XDHCFDUNBNKTIE-UHFFFAOYSA-N CCCNC(=O)CCSc1nnc(-c2cccnc2)o1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KLJJVVPXGNDKPX-UHFFFAOYSA-N O=C(CCSc1nnc(-c2cccnc2)o1)Nc1c(Cl)cccc1Cl chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZPGYGLXDPBGWDV-UHFFFAOYSA-N O=C(CCSc1nnc(-c2cccnc2)o1)Nc1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UKEHFFMPMHCDAQ-UHFFFAOYSA-N O=C(CCSc1nnc(-c2cccnc2)o1)Nc1ccc(Br)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZYNGCIZGTSUQIA-UHFFFAOYSA-N O=C(CCSc1nnc(-c2cccnc2)o1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +LGGGCDXUNWSBEY-UHFFFAOYSA-N COc1ccc(NC(=O)CCSc2nnc(-c3cccnc3)o2)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WLHPRDTWOAGDJZ-UHFFFAOYSA-N O=C(CCSc1nnc(-c2cccnc2)o1)Nc1ccc(F)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KEDVVWYORTYBCK-UHFFFAOYSA-N CCCCNC(=O)CSc1nnc(-c2cccnc2)o1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QVBFCDNGEXOEMD-UHFFFAOYSA-N O=C(CSc1nnc(-c2cccnc2)o1)N1CCCCC1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RSNDTENVLJGVEL-UHFFFAOYSA-N O=C(CSc1nnc(-c2cccnc2)o1)N1CCOCC1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IZMKIDHFOSLAQE-UHFFFAOYSA-N CCCNC(=O)CSc1nnc(-c2cccnc2)o1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NFSHFXMRXMWBJE-UHFFFAOYSA-N O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FWLHPZAPYPLVRW-UHFFFAOYSA-N O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(Br)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZVFFZEBWKOOBPQ-UHFFFAOYSA-N O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +IVRCYHXRMQLYPC-UHFFFAOYSA-N COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ASULFKAEJNDRAW-UHFFFAOYSA-N O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccc(F)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VTTHNUXMGRQEGZ-UHFFFAOYSA-N NS(=O)(=O)c1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc3ccccn3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DEXGTIBNECRVJS-UHFFFAOYSA-N O=C(NNc1nc(Nc2ccccn2)nc(Nc2c(Cl)cccc2Cl)n1)c1ccncc1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +TZBKZYVKKVRFQG-UHFFFAOYSA-N O=C(NNc1nc(Nc2ccccn2)nc(Nc2ccc(Cl)cc2Cl)n1)c1ccncc1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FUDRQMVOGALEAJ-UHFFFAOYSA-N COc1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc3ccccn3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZGQKGCTYOWSQJF-UHFFFAOYSA-N O=C(NNc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccccn2)n1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UYXANCCPUHHCFP-UHFFFAOYSA-N CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc2ncccc2c(=O)[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OQFKFRZOQOPAHD-UHFFFAOYSA-N O=c1[nH]cnc2c(-c3ccc(Br)cc3)n[nH]c12 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZSQNIFUXLRKJNU-UHFFFAOYSA-N CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +OMKAMVHYOZLKMZ-RGEXLXHISA-N O=C1NN=C(c2ccccc2)/C(=N/Nc2ccccc2)C1=O chembl_34 4.0 4.0 [] [] [] gram-positive +SORVKLLZSDVRBS-LSDHQDQOSA-N CCOC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1/N=N/c1ccccc1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +WSGMGXOIKRNIDK-LSDHQDQOSA-N CCOC(=O)c1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1ccccc1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BZPRSCACXODOLQ-ZHZULCJRSA-N O=C1NN=C(c2ccc(Br)cc2)/C(=N/Nc2ccccc2)C1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +STIQLQKGQPHNPR-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1O chembl_34 4.5 4.0 5.0 [] [] [] fungi +MKFIGKJIYRGYAH-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3ccc(Cl)cc3)CC2)c1O chembl_34 5.0 4.0 5.0 [] [] [] fungi +WWBGRLRHSZEALD-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3cccc(Cl)c3)CC2)c1O chembl_34 4.5 4.0 5.0 [] [] [] fungi +JDRYRRKQAICRJQ-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3ccccc3Cl)CC2)c1O chembl_34 5.0 4.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +KPSPDLLYDBQBDE-UHFFFAOYSA-N COc1ccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)cc1 chembl_34 4.0 4.0 5.0 [] [] [] fungi +CQIRFFPFQOUVGN-UHFFFAOYSA-N COc1cccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1 chembl_34 4.0 4.0 5.0 [] [] ['Polyketides'] fungi +VPFWQTRHFFOJQQ-UHFFFAOYSA-N COc1ccccc1N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1 chembl_34 4.0 4.0 5.0 [] [] ['Polyketides'] fungi +BGYLLTMBNLIWBO-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3ccc(F)cc3)CC2)c1O chembl_34 4.5 4.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +LBLBTFGKNOSXQT-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3ccccc3F)CC2)c1O chembl_34 5.0 4.0 5.0 [] ['Chromanes'] ['Polyketides'] fungi +GQBZKLIASIUGHE-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1O chembl_34 4.5 4.0 4.0 [] [] ['Polyketides'] gram-positive +WGRXGFIVTOYROA-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +OTMXKKXQNJGUQH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)cc4)n3)n2)cc1 chembl_34 5.0 5.0 gram-positive +DPTLISGFTSTEIH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(F)cc4)nc(Nc4ccc(F)cc4)n3)n2)cc1 chembl_34 4.0 5.0 gram-negative +FDPPTMQPMAAQOV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(Br)cc4)nc(Nc4ccc(Br)cc4)n3)n2)cc1 chembl_34 4.0 4.0 gram-positive +DRXZPQQJAYIOHO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)n2)cc1 chembl_34 5.0 5.0 gram-positive +KUKMJBJMIYRSGA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(F)c(Cl)c4)nc(Nc4ccc(F)c(Cl)c4)n3)n2)cc1 chembl_34 4.0 5.0 gram-negative +KGFIIEKQYSTAIH-UHFFFAOYSA-N Fc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)cc1Cl chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +QFXLZCCVKGLOAA-UHFFFAOYSA-N Clc1ccc(Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1 chembl_34 4.0 5.0 [] [] [] gram-negative +SODGCBNUEYHQNO-UHFFFAOYSA-N Fc1ccc(Nc2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +MAZDADAVYCVEEV-UHFFFAOYSA-N Clc1nc(Nc2ccc(Br)cc2)nc(Nc2ccc(Br)cc2)n1 chembl_34 4.0 4.0 [] [] [] gram-positive +KUZIGUJCUPMCRL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Nc2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 chembl_34 4.0 4.0 gram-positive +BBRSABSZWYNVDV-UHFFFAOYSA-N Fc1ccc(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)cc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XFKRYXAXEUVKKC-UHFFFAOYSA-N O=[N+]([O-])c1ccc(N2Cc3ccccc3OCC2=S)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +GNZUBKHRTRLBBF-UHFFFAOYSA-N O=[N+]([O-])c1cccc(N2Cc3ccccc3OCC2=S)c1 chembl_34, spark 4.5 4.25 4.0 gram-positive +DALAPSAEQWGWKD-UHFFFAOYSA-N FC(F)(F)c1cccc(N2Cc3ccccc3OCC2=S)c1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +QJCZJBWUHOQDAV-UHFFFAOYSA-N S=C1COc2ccccc2CN1c1cccc(Cl)c1 chembl_34, spark 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +MRQQMBIAIHMYMZ-UHFFFAOYSA-N S=C1COc2ccccc2CN1c1ccc(Br)cc1 chembl_34, spark 4.5 4.25 4.0 [] [] [] gram-positive +ULDRDGNAEXAEEV-UHFFFAOYSA-N S=C1COc2ccccc2CN1c1ccc(Cl)cc1 chembl_34, spark 4.0 3.25 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SHHQEPUVBXEXAU-UHFFFAOYSA-N S=C1COc2ccccc2CN1c1ccc(I)cc1 chembl_34, spark 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +SYRGNPNLMLLKJX-UHFFFAOYSA-N COc1cccc(N2Cc3ccccc3OCC2=S)c1 chembl_34, spark 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FTPDHCWZOIMFNX-UHFFFAOYSA-N Fc1ccc(N2Cc3ccccc3OCC2=S)cc1 chembl_34, spark 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +IWWIOPXZKWLWDD-UHFFFAOYSA-N S=C1COc2ccccc2CN1c1ccccc1 chembl_34, spark 3.5 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UJLZZUHKBFLDLH-UHFFFAOYSA-N Cc1cccc(N2Cc3ccccc3OCC2=S)c1 chembl_34, spark 3.5 3.25 3.0 [] [] ['Alkaloids'] gram-positive +QAWMDSZBXGUHOE-UHFFFAOYSA-N Cc1ccc(N2Cc3ccccc3OCC2=S)cc1 chembl_34, spark 4.5 4.25 4.0 [] [] ['Alkaloids'] gram-positive +KEQXILRNLLPZQK-UHFFFAOYSA-N COc1ccc(N2Cc3ccccc3OCC2=S)cc1 chembl_34, spark 3.5 4.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AOFNGUIMGHGNOT-UHFFFAOYSA-N CN(C)c1ccc(N2Cc3ccccc3OCC2=S)cc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +GUAMXRWOZXOBOV-PMERELPUSA-N CCCCCCCCCCCCCCCCOc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O chembl_34, spark 4.5 4.25 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WNEDSAXKJTYHLK-SANMLTNESA-N CCCCCCCCCCCCOc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O chembl_34, spark 4.5 4.25 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VPTLOSMEIJPNML-QFIPXVFZSA-N CCCCCCCCOc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O chembl_34, spark 4.5 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NANUQZJLHGTUFL-SFHVURJKSA-N CCCCOc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O chembl_34, spark 4.5 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LWBHKKLWSUFUNZ-HNNXBMFYSA-N COc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(O)c1)CC2=O chembl_34, spark 4.0 4.0 ['Chalcones', 'Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AIONOLUJZLIMTK-AWEZNQCLSA-N COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O chembl_34 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QUQPHWDTPGMPEX-QJBIFVCTSA-N COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O chembl_34, spark 4.25 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DUBJJZFOEMSBOI-SJEJWHSFSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCC(=O)Oc1ccc2ccc(=O)oc2c1 chembl_34 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XQCPQOOQAGZOLP-UQBDUDKASA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Oc1ccc2ccc(=O)oc2c1 chembl_34 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZZACSAGAYXZPJU-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2ccc(=O)oc2c1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DWAZFLAWPNFUKG-UHFFFAOYSA-N C=CCCCCCCCCC(=O)Oc1ccc2ccc(=O)oc2c1 chembl_34 4.0 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MOWQIRPGSXVEAR-UHFFFAOYSA-N CCC1C(c2ccccc2)OC(c2ccccc2)CC12NC(=S)NN2c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HXGODZIWQXKTCE-UHFFFAOYSA-N CC1C(c2ccccc2)OC(c2ccccc2)CC12NC(=S)NN2c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MDOFYMKMZGTYJP-UHFFFAOYSA-N S=C1NN(c2ccccc2)C2(CC(c3ccccc3)OC(c3ccccc3)C2)N1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +KUAQYUNEZTVRNS-UHFFFAOYSA-N CCC1C(c2ccccc2)OC(c2ccccc2)CC12NNC(=S)N2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YZRHKPVOADBYPH-UHFFFAOYSA-N CC1C(c2ccccc2)OC(c2ccccc2)CC12NNC(=S)N2 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MJTUPOPBTKQEQV-UHFFFAOYSA-N S=C1NNC2(CC(c3ccccc3)OC(c3ccccc3)C2)N1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YYTWBZGWTZRWBA-UHFFFAOYSA-N O=C1C(Cl)C2(C(=O)Nc3ccccc32)N1c1ccccc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BNCADPSEIFMMCJ-UHFFFAOYSA-N O=C1C(Cl)C2(C(=O)Nc3ccccc32)N1c1ccccc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +SIYGTLSYNNPUKI-UHFFFAOYSA-N O=C1C(Cl)C2(C(=O)Nc3ccccc32)N1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +NWSSYYHNVQTMCM-UHFFFAOYSA-N Cc1ccccc1N1C(=O)C(Cl)C12C(=O)Nc1ccccc12 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NFMFQJGWSXSIOP-UHFFFAOYSA-N Cc1ccc(N2C(=O)C(Cl)C23C(=O)Nc2ccccc23)cc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VXHNXJCKMPBQSD-UHFFFAOYSA-N O=C1C(Cl)C2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccccc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KNZGPCSWPIODER-UHFFFAOYSA-N O=C1C(Cl)C2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccccc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +SYWYAYTUWYVYJL-UHFFFAOYSA-N O=C1C(Cl)C2(C(=O)Nc3c(Br)cc(Br)cc32)N1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +XACVYHKHKIKAHI-UHFFFAOYSA-N Cc1ccccc1N1C(=O)C(Cl)C12C(=O)Nc1c(Br)cc(Br)cc12 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DOLCJDWTYXDTMH-UHFFFAOYSA-N Cc1ccc(N2C(=O)C(Cl)C23C(=O)Nc2c(Br)cc(Br)cc23)cc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YGIKFXACFMURIV-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)o1 chembl_34 5.0 5.0 gram-positive +WHNKUKRKJZVMIM-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)c(N)nc3c2CCC3)o1 chembl_34 5.0 5.0 gram-positive +CEGUMGSHVKGAOL-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1 chembl_34 4.5 5.0 gram-negative +PXPKBHQSIDCTMM-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1 chembl_34 5.0 5.0 gram-positive +SRTIBBKMDZYKIG-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)c(N)nc3c2CCC3)s1 chembl_34 4.5 5.0 gram-negative +IPVHOLRNCPIJMG-UHFFFAOYSA-N Cc1ccsc1-c1c(C#N)c(N)nc2c1CCCCC2 chembl_34 4.0 5.0 gram-negative +LYQBXDSVEGYNIS-UHFFFAOYSA-N Cc1ccsc1-c1c(C#N)c(N)nc2c1CCCC2 chembl_34 4.0 5.0 gram-negative +CTSKFMRSRFSGHX-UHFFFAOYSA-N Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)o1 chembl_34 4.0 gram-positive +PZWPBTQFSUYMCP-UHFFFAOYSA-N Cc1ccsc1-c1c(C#N)c(N)nc2c1CCC2 chembl_34 4.0 gram-positive +WIIBNDDOZAUNIM-UHFFFAOYSA-N O=C(CC(Sc1ccccc1)c1ccco1)c1ccccc1O chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CKOONGZRHDJGGL-UHFFFAOYSA-N O=C(CC(Sc1ccccc1)c1ccco1)c1ccccc1Cl chembl_34 5.0 5.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RGOKIVGDMQRTMX-UHFFFAOYSA-N COc1ccc(C(=O)CC(Sc2ccccc2)c2ccco2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UDIWPNPMNJYGDH-UHFFFAOYSA-N COc1ccccc1C(=O)CC(Sc1ccccc1)c1ccco1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AOOMZAWLSDDUCO-UHFFFAOYSA-N COc1cccc(C(=O)CC(Sc2ccccc2)c2ccco2)c1 chembl_34 4.0 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MZLMVODCMKCXMM-UHFFFAOYSA-N O=C(CC(Sc1ccccc1)c1ccco1)c1ccc(Cl)cc1 chembl_34 4.5 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OPCDUXOPHRXPDC-UHFFFAOYSA-N O=C(CC(Sc1ccccc1)c1ccco1)c1ccc(O)cc1 chembl_34 5.0 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GVMQJADNILYVMT-UHFFFAOYSA-N O=C(CC(Sc1ccccc1)c1ccco1)c1cccc(Cl)c1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SCRAQOYXJFJAGZ-UHFFFAOYSA-N O=C(CC(Sc1ccccc1)c1ccco1)c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NOXMKMAJHYLMNN-UHFFFAOYSA-N O=C(CC(Sc1ccccc1)c1ccco1)c1ccccc1Br chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LCXLTQUKQXXQMA-UHFFFAOYSA-N O=C(CC(Sc1ccccc1)c1ccco1)c1cccc(Br)c1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VCZSVEADKOCBBV-UHFFFAOYSA-N O=C1COc2ccc(Cl)cc2N1C1CCCCC1 chembl_34, spark 4.0 4.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +GSCFGDUGOYIOFX-UHFFFAOYSA-N O=C1COc2ccc(Cl)cc2N1Cc1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LWLWAKUSUIGTOJ-UHFFFAOYSA-N O=C1COc2c(Cl)cccc2N1C1CCCCC1 chembl_34, spark 4.0 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +RGTRBEVUMOSNNR-UHFFFAOYSA-N O=C1COc2cc(Cl)ccc2N1CC1CCCO1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +XJNSPGSCADSZJZ-UHFFFAOYSA-N CCCCCCN1C(=O)COc2cc(F)ccc21 chembl_34, spark 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +CSCUARISOSTUAU-UHFFFAOYSA-N O=C1COc2cc(F)ccc2N1C1CCCCC1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AJOOBBMHQOZQMX-UHFFFAOYSA-N O=C1COc2cc(Cl)ccc2N1C1CCCCC1 chembl_34, spark 4.0 4.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +AYXDOSMENRYPSS-UHFFFAOYSA-N O=C1COc2cc(F)ccc2N1Cc1ccccc1 chembl_34, spark 4.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KQJBAABOOCRIDK-UHFFFAOYSA-N O=C1COc2cc(Br)ccc2N1Cc1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YFEUNXXHBZCPET-UHFFFAOYSA-N O=C1COc2cc(Cl)ccc2N1Cc1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QRQLUNHKKCEHQZ-UHFFFAOYSA-N O=C1COc2cc(Cl)ccc2N1CCc1ccccc1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WXADSMQPISNCMM-UHFFFAOYSA-N O=C1COc2cc(F)ccc2N1CC1CCCO1 chembl_34, spark 4.0 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +POCBOTLWWPIKGO-UHFFFAOYSA-N O=C1COc2cc(Br)ccc2N1CC1CCCO1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +AVJWZLMZXWARFT-UHFFFAOYSA-N CCCCCCN1C(=O)COc2cc(Br)ccc21 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids', 'Polyketides'] fungi +LKMPOBNCTBENTH-UHFFFAOYSA-N CCCCCCN1C(=O)COc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 3.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JZZXGPCZLHNEAK-UHFFFAOYSA-N O=C1COc2cc(Br)ccc2N1C1CCCCC1 chembl_34, spark 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +LVTDBWGCKYPXCC-FYJGNVAPSA-N C#CCn1c(-c2ccccc2)c(/C=N/NC(N)=O)c2ccccc21 chembl_34 4.0 4.0 [] [] [] gram-positive +QYSRQAPLEOTCGU-HYARGMPZSA-N CCCCn1c(-c2ccccc2)c(/C=N/NC(N)=O)c2ccccc21 chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HYAVMHFDRRBJDW-BIZUNTBRSA-N NC(=O)N/N=C/c1c(-c2ccccc2)n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RTMCZBYNDGMETR-VULFUBBASA-N NC(=O)N/N=C/c1c(-c2ccccc2)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12 chembl_34 4.0 4.0 gram-positive +YERLSZYUECMRRF-JFLMPSFJSA-N COc1ccc(C(=O)Cn2c(-c3ccccc3)c(/C=N/NC(N)=O)c3ccccc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QQHNYCODVYMUKJ-MZJWZYIUSA-N NC(=O)N/N=C/c1c(-c2ccccc2)n(CC(=O)c2ccc(Br)cc2)c2ccccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GHKHQPVCYXFOEE-MZJWZYIUSA-N NC(=O)N/N=C/c1c(-c2ccccc2)n(CC(=O)c2ccc(Cl)cc2)c2ccccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FGHMAMUUFUHROR-CVKSISIWSA-N NC(=O)N/N=C/c1c(-c2ccccc2)n(CC(=O)c2ccccc2)c2ccccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PJPBDMSQEAQKSC-FYJGNVAPSA-N C=CCn1c(-c2ccccc2)c(/C=N/NC(N)=O)c2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LUOXEPDWNRWULY-JFLMPSFJSA-N Cc1ccc(C(=O)Cn2c(-c3ccccc3)c(/C=N/NC(N)=O)c3ccccc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OSYSUJFUEXVGBK-JCMHNJIXSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1 chembl_34 4.0 gram-positive +TYUMXOMWJLOTPU-JCMHNJIXSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)C(=O)N1c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZNFXMIUQKMOTDI-JCMHNJIXSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1c1ccccc1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SUBJUVJULGMCLA-KQWNVCNZSA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MVORHSCRRFDLCO-JCMHNJIXSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(=O)N1c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VQVMDNMMDCSUGZ-KQWNVCNZSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NOXCCADXURYBLP-JWGURIENSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XWWQHMYRAIPVKI-ZHZULCJRSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)C(=O)N1c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QTDDPZBHDDBXJA-JCMHNJIXSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C(=O)N1c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QNUWTTKZCOOWBI-KOEQRZSOSA-N COc1ccc(/C=N/n2c(Cc3ccccc3)nnc2SCc2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +UKFWVFYEEMLMOF-MFKUBSTISA-N COc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccccc2N)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GXNXIGNQTHFOQZ-AFUMVMLFSA-N Nc1ccccc1-c1nnc(SCc2ccccc2)n1/N=C/c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WUZKORVNNAFCFK-BUVRLJJBSA-N COc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LETVWVWBSXBSDG-UHFFFAOYSA-N O=C1CSc2cccc(Cl)c2N1CC1CCCO1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IXDHPHPJYGHDLI-UHFFFAOYSA-N O=C1CSc2cccc(Cl)c2N1C1CCCCC1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VKARUXGIEAHXAP-UHFFFAOYSA-N O=C1CSc2cccc(Cl)c2N1Cc1ccccc1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +YLRCCWOYPFVQSV-UHFFFAOYSA-N O=C1CSc2ccc(Cl)cc2N1CC1CCCO1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HAODEZDAXWMSMH-UHFFFAOYSA-N O=C1CSc2ccc(Cl)cc2N1Cc1ccccc1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +QIVJTIAKUFWTCD-UHFFFAOYSA-N O=C1CSc2cc(Cl)ccc2N1CC1CCCO1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DZTHDLUQLZJFFZ-UHFFFAOYSA-N O=C1CSc2cc(Cl)ccc2N1C1CCCCC1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KPJGGUJYXQEGRT-UHFFFAOYSA-N CCCCCCN1C(=O)CSc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OHNPANAOAVUJKA-UHFFFAOYSA-N O=C1CSc2c(Cl)cccc2N1CC1CCCO1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +CSVKDHSZRPUAPL-UHFFFAOYSA-N O=C1CSc2c(Cl)cccc2N1C1CCCCC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PUVKCJDOIHALOL-UHFFFAOYSA-N CCCCCCN1C(=O)CSc2c(Cl)cccc21 chembl_34, spark 4.0 4.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QEUVLQCEJCXYQT-UHFFFAOYSA-N O=C1CSc2c(Cl)cccc2N1Cc1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZBOFVADVGMDUJF-UHFFFAOYSA-N O=C1CSc2ccc(Cl)cc2N1C1CCCCC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VZSJXZIRQPPOKO-UHFFFAOYSA-N CCCCCCN1C(=O)CSc2cccc(Cl)c21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YIXNMNLLGLCYTG-UHFFFAOYSA-N CCCCCCN1C(=O)CSc2ccc(Cl)cc21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HKJATXIXTVDUGC-UHFFFAOYSA-N O=C1CSc2cc(Cl)ccc2N1Cc1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +BFYOIXVTVHSARK-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2n1CCCN1CCN(c2cccc(Cl)c2)CC1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +GXZQHECHPJIHLZ-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2n1CCCN1CCN(c2ncccn2)CC1 chembl_34, spark 4.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FPGBOBJIMNJVJQ-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2n1CCCN1CCN(c2ccccn2)CC1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CTYDRTOCLKBQGT-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2n1CCCN1CCN(c2ccccc2)CC1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +SWEYYDIJTQWAJW-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2n1CCCN1CCN(Cc2ccccc2)CC1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +JJXBLXMCFQISOG-UHFFFAOYSA-N CC(C)=CCn1c(=O)oc2ccc(Cl)cc21 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +OPFCKMRHLBCCES-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2n1CCCCl chembl_34, spark 4.0 4.0 [] [] [] gram-positive +ZSBQPJZYLMTSLO-UHFFFAOYSA-N c1ccc2oc(N3CCCCC3)nc2c1 chembl_34, spark 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +FVBZBZHIBVATEE-UHFFFAOYSA-N CC1CN(c2nc3ccccc3o2)CCN1 chembl_34, spark 4.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PXZQVSDVGGLSBC-UHFFFAOYSA-N Clc1cccc(N2CCN(c3nc4ccccc4o3)CC2)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SUCZGRSGFMGTLC-UHFFFAOYSA-N c1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YFVQVZNTOQROMY-UHFFFAOYSA-N c1ccc(N2CCN(c3nc4ccccc4o3)CC2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +YAORDQFXLRHICI-UHFFFAOYSA-N c1ccc(CN2CCN(c3nc4ccccc4o3)CC2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AQDIORAYAFJBDK-UHFFFAOYSA-N CN1CCN(c2nc3ccccc3o2)CC1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DKJXRDBQYPHUIM-UHFFFAOYSA-N C=CCCn1c(=O)oc2ccc(Cl)cc21 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JXJYNDKNKPOGPE-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2n1Cc1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LOKNGHIFVQILMU-UHFFFAOYSA-N c1ccc2oc(N3CCOCC3)nc2c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +TVKJITFRKYYHFB-UHFFFAOYSA-N CCN1CCN(c2nc3ccccc3o2)CC1 chembl_34, spark 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +QRRNAEXZIDFDBE-UHFFFAOYSA-N C=CCn1c(=O)oc2ccc(Cl)cc21 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SCVGHKHLYYNGSD-UHFFFAOYSA-N OCCN1CCN(c2nc3ccccc3o2)CC1 chembl_34, spark 4.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +QAZUNHZIXOFVAX-UHFFFAOYSA-N c1cnc(N2CCN(c3nc4ccccc4o3)CC2)nc1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FFOBGQKLYQWHRP-UHFFFAOYSA-N c1ccc2oc(N3CCCNCC3)nc2c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DDXJPIGUWGPERP-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2n1CCCN1CCOCC1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +PEWMBJKQVZQEIX-UHFFFAOYSA-N C#CCn1c(=O)oc2ccc(Cl)cc21 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +FMSFTPOYBURNDA-UHFFFAOYSA-N COc1ccc(Nc2nc3c(sc(=S)n3-c3ccc(Br)cc3)c(=O)n2-c2ccc(OC)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LQVQFBXNTLJIQZ-UHFFFAOYSA-N O=c1c2sc(=S)n(-c3ccc(Cl)c(Cl)c3)c2nc(Nc2ccc(Br)cc2)n1-c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MYKDYSSSQOQGFR-UHFFFAOYSA-N COc1ccc(Nc2nc3c(sc(=S)n3-c3ccc(Cl)c(Cl)c3)c(=O)n2-c2ccc(OC)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YKHBNECCYOAHRT-UHFFFAOYSA-N O=c1c2sc(=S)n(-c3ccc(F)c(Cl)c3)c2nc(Nc2ccc(Br)cc2)n1-c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LLKFWWXRQQMQJP-UHFFFAOYSA-N COc1ccc(Nc2nc3c(sc(=S)n3-c3ccc(F)c(Cl)c3)c(=O)n2-c2ccc(OC)cc2)cc1 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BHQBDHGNPMREFM-UHFFFAOYSA-N COc1ccccc1-n1c(=S)sc2c(=O)n(-c3c(C)cccc3C)c(Nc3c(C)cccc3C)nc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XNLIQUYUMNAWIS-UHFFFAOYSA-N COc1ccc(Nc2nc3c(sc(=S)n3-c3ccccc3OC)c(=O)n2-c2ccc(OC)cc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XPSWNTKDYLEXCY-UHFFFAOYSA-N COc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(Br)cc4)c(Nc4ccc(Br)cc4)nc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LBTDVSZBMHWXTI-UHFFFAOYSA-N COc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4OC)c(Nc4ccccc4OC)nc32)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WZNMTYXHVOPYAU-UHFFFAOYSA-N COc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(Nc4ccc(F)cc4)nc32)cc1 chembl_34 6.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RUUMAKCXRRGRAR-UHFFFAOYSA-N COc1ccc(Nc2nc3c(sc(=S)n3-c3ccc(OC)cc3)c(=O)n2-c2ccc(OC)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HZOWBVDNEAXRIV-UHFFFAOYSA-N O=c1c2sc(=S)n(-c3ccccc3)c2nc(Nc2ccccc2)n1-c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NSZXGQWDDZVUIX-UHFFFAOYSA-N Cc1cccc(C)c1Nc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1c(C)cccc1C chembl_34 5.0 [] [] ['Alkaloids'] fungi +CTTDDUOFMMYZGJ-UHFFFAOYSA-N Cc1ccc(Nc2nc3c(sc(=S)n3-c3ccccc3)c(=O)n2-c2ccc(C)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HQNNFWGUKAVZIH-UHFFFAOYSA-N COc1ccccc1Nc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1-c1ccccc1OC chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ORRCYCOAPDPDKW-UHFFFAOYSA-N COc1ccc(Nc2nc3c(sc(=S)n3-c3ccccc3)c(=O)n2-c2ccc(OC)cc2)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YFNHBQVRGJSZJF-UHFFFAOYSA-N CCn1c(=S)sc2c(=O)n(-c3ccc(OC)cc3)c(Nc3ccc(OC)cc3)nc21 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NMAVLLOUPMSXQW-UHFFFAOYSA-N CCOc1ccc(-n2c(CCCCc3nnc(SCC(=O)NN)n3-c3ccc(OCC)cc3)nnc2SCC(=O)NN)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZENSVCPMBIABAG-UHFFFAOYSA-N Cc1ccc(-n2c(CCCCc3nnc(SCC(=O)NN)n3-c3ccc(C)cc3)nnc2SCC(=O)NN)cc1 chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +LACLFZWKJKOFBT-UHFFFAOYSA-N NNC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)NN)n2-c2ccccc2)n1-c1ccccc1 chembl_34, spark 5.0 4.75 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XAGTWZKHFLBXSO-UHFFFAOYSA-N CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2-c2ccc(OCC)cc2)n1-c1ccc(OCC)cc1 chembl_34, spark 4.5 4.75 [] [] ['Alkaloids'] gram-negative +BZRJUGWNZOISKJ-UHFFFAOYSA-N CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2-c2cccc(C)c2)n1-c1cccc(C)c1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PLQDHEGPUNEUHO-UHFFFAOYSA-N CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2-c2ccc(C)cc2)n1-c1ccc(C)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XZANURFKNOGXCJ-UHFFFAOYSA-N CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SRDXNUIJRTWKDR-UHFFFAOYSA-N CCN(CC)C(=O)Sc1nnc(CCCCc2nnc(SC(=O)N(CC)CC)n2-c2cccc(C)c2)n1-c1cccc(C)c1 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +ULXQBBYKPSETDR-UHFFFAOYSA-N CCN(CC)C(=O)Sc1nnc(CCCCc2nnc(SC(=O)N(CC)CC)n2-c2ccc(C)cc2)n1-c1ccc(C)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SFFUTSSTDRERFG-UHFFFAOYSA-N CCN(CC)C(=O)Sc1nnc(CCCCc2nnc(SC(=O)N(CC)CC)n2-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.5 4.75 [] [] ['Alkaloids'] gram-negative +ZMWFDPDVCMTPDI-UHFFFAOYSA-N CCCCn1c(CCCCc2nnc(SCC(=O)NN)n2CCCC)nnc1SCC(=O)NN chembl_34, spark 4.0 4.0 ['Imidazole alkaloids', 'Polyamines', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-positive +QWHKZMBZLCKELG-UHFFFAOYSA-N NNC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)NN)n2C2CCCCC2)n1C1CCCCC1 chembl_34, spark 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PUPXEVVKJXVPEO-UHFFFAOYSA-N Cc1cccc(-n2c(CCCCc3nnc(SCC(=O)NN)n3-c3cccc(C)c3)nnc2SCC(=O)NN)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JKQKNMQMPPSXLE-UHFFFAOYSA-N CCCCn1c(CCCCc2nnc(SCC(=O)OCC)n2CCCC)nnc1SCC(=O)OCC chembl_34, spark 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +UCKNKQVEHVHHDX-UHFFFAOYSA-N CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2C2CCCCC2)n1C1CCCCC1 chembl_34, spark 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +LACGANHJWQTSTR-UHFFFAOYSA-N CCN(CC)C(=O)Sc1nnc(CCCCc2nnc(SC(=O)N(CC)CC)n2C2CCCCC2)n1C1CCCCC1 chembl_34, spark 4.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +TXNSUEGMZLYUCW-UHFFFAOYSA-N CCOc1ccc(-n2c(CCCCc3nnc(SC(=O)N(CC)CC)n3-c3ccc(OCC)cc3)nnc2SC(=O)N(CC)CC)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +STJLVHWMYQXCPB-UHFFFAOYSA-N CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UKDUEMGCYIGYBD-PIGZYNQJSA-N CCc1c(OC)cc2c(c1O)C(=O)C=C(OC)[C@@]21C[C@@H](O)C(=O)O1 chembl_34 5.0 ['Naphthalenes and derivatives'] ['Naphthalenes'] ['Polyketides'] fungi +HGXBRUKMWQGOIE-UHFFFAOYSA-N COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O chembl_34 3.0 ['Furofuranoid lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +DKZBBWMURDFHNE-NSCUHMNNSA-N COc1cc(/C=C/C=O)ccc1O chembl_34 3.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +MWOOGOJBHIARFG-UHFFFAOYSA-N COc1cc(C=O)ccc1O chembl_34 3.0 ['Cinnamic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +NIONDZDPPYHYKY-PLNGDYQASA-N CCC/C=C\C(=O)O chembl_34 3.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +NIONDZDPPYHYKY-SNAWJCMRSA-N CCC/C=C/C(=O)O chembl_34 3.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +WSWCOQWTEOXDQX-MQQKCMAXSA-N C/C=C/C=C/C(=O)O chembl_34 3.0 3.0 3.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +MBJGVOVKOPGOCO-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C)C4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1C1SC2C(=NN(C)C2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +BMYFBYFERJMAPA-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C(C)C)C4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1C1SC2C(=NN(C(C)C)C2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +FIQWMMHHGFRNKC-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(c5ccc(Cl)cc5)C4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1C1SC2C(=NN(c3ccc(Cl)cc3)C2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +MLLMLZZUDVOHHO-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(c5ccccc5)C4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1C1SC2C(=NN(c3ccccc3)C2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +JYNRSCACKGPNLU-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C(C)C)C4c4ccc(F)cc4)N3c3ccc(Cl)cc3)c2)cc1C1SC2C(=NN(C(C)C)C2c2ccc(F)cc2)N1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KQFXPTIMEBNKLQ-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(Cc5ccccc5)C4c4ccc(F)cc4)N3c3ccc(Cl)cc3)c2)cc1C1SC2C(=NN(Cc3ccccc3)C2c2ccc(F)cc2)N1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LEVWDHIOWCRUII-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(c5ccc(Cl)cc5)C4c4ccc(F)cc4)N3c3ccc(Cl)cc3)c2)cc1C1SC2C(=NN(c3ccc(Cl)cc3)C2c2ccc(F)cc2)N1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WLHWFALBLIOTOG-UHFFFAOYSA-N COc1ccc(N2N=C3C(SC(c4cc(Cc5ccc(OC)c(C6SC7C(=NN(c8ccc(OC)cc8)C7c7ccc(F)cc7)N6c6ccc(Cl)cc6)c5)ccc4OC)N3c3ccc(Cl)cc3)C2c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NCLMBQLVULTYND-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(c5ccccc5)C4c4ccc(F)cc4)N3c3ccc(Cl)cc3)c2)cc1C1SC2C(=NN(c3ccccc3)C2c2ccc(F)cc2)N1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HBENBUFKEQNFSS-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C)C4c4ccc(F)cc4)N3c3ccc(C)cc3)c2)cc1C1SC2C(=NN(C)C2c2ccc(F)cc2)N1c1ccc(C)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +UPHJUEFKKZUFIC-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(Cc5ccccc5)C4c4ccc(F)cc4)N3c3ccc(C)cc3)c2)cc1C1SC2C(=NN(Cc3ccccc3)C2c2ccc(F)cc2)N1c1ccc(C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QIFDWZDUGGCOBO-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(c5ccc(Cl)cc5)C4c4ccc(F)cc4)N3c3ccc(C)cc3)c2)cc1C1SC2C(=NN(c3ccc(Cl)cc3)C2c2ccc(F)cc2)N1c1ccc(C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VCXDPZJTIFBVFT-UHFFFAOYSA-N COc1ccc(N2N=C3C(SC(c4cc(Cc5ccc(OC)c(C6SC7C(=NN(c8ccc(OC)cc8)C7c7ccc(F)cc7)N6c6ccc(C)cc6)c5)ccc4OC)N3c3ccc(C)cc3)C2c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BTPTYZPUCJSBFZ-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(c5ccccc5)C4c4ccc(F)cc4)N3c3ccc(C)cc3)c2)cc1C1SC2C(=NN(c3ccccc3)C2c2ccc(F)cc2)N1c1ccc(C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BHBBPVGFOURXSL-UHFFFAOYSA-N COc1ccc(N2N=C3C(SC(c4cc(Cc5ccc(OC)c(C6SC7C(=NN(c8ccc(OC)cc8)C7c7ccc(F)cc7)N6c6ccc([N+](=O)[O-])cc6)c5)ccc4OC)N3c3ccc([N+](=O)[O-])cc3)C2c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 fungi +KKNJTDPYJAPIJI-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C)C4c4ccc(F)cc4)N3c3ccc(Cl)cc3)c2)cc1C1SC2C(=NN(C)C2c2ccc(F)cc2)N1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XQUCUNSYPHOPCK-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(Cc5ccccc5)C4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1C1SC2C(=NN(Cc3ccccc3)C2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +UDGBQCBTHSNWDV-UHFFFAOYSA-N COc1ccc(Cc2ccc(OC)c(C3SC4C(=NN(C(C)C)C4c4ccc(F)cc4)N3c3ccc(C)cc3)c2)cc1C1SC2C(=NN(C(C)C)C2c2ccc(F)cc2)N1c1ccc(C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UXFMBACSHMFWOH-UHFFFAOYSA-M CCCCCCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1.[Cl-] chembl_34 6.0 4.0 5.0 gram-positive +PSWZDAWXPOWIPY-UHFFFAOYSA-M CCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1.[Cl-] chembl_34 6.0 5.0 5.0 gram-positive +WUZCDFBPIXZGSA-UHFFFAOYSA-M CCCCCCCCCC[P+](C)(C)CCCCCCCCCC.[Cl-] chembl_34 6.0 6.0 5.0 gram-positive +KDNBFSGJXLQPKZ-UHFFFAOYSA-M CCCCCCCCCCCCCC[P+](C)(C)C.[Cl-] chembl_34 7.0 4.5 4.0 gram-positive +GAMJBUWBZFGZEA-UHFFFAOYSA-M CCCCCCCCCC[P+](C)(C)C.[Cl-] chembl_34 6.0 4.0 gram-positive +AXPHNTJWWMSXIT-UHFFFAOYSA-M CCCC[P+](CCCC)(CCCC)Cc1ccc(CC)cc1.[Cl-] chembl_34 4.0 gram-positive +YDTPBEBZRTZXEZ-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1.[Cl-] chembl_34 5.0 gram-positive +YLXHRBICHFWBGZ-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCC[P+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-] chembl_34 4.0 gram-positive +QJOPHPYYKNRHSE-UHFFFAOYSA-M CCCCCCCCCCCCCC[P+](C)(C)CCCCCCCCCCCCCC.[Cl-] chembl_34 5.0 gram-positive +CVFVQXOZIJNRLO-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCC[P+](C)(C)C.[Cl-] chembl_34 6.0 5.0 gram-positive +HKSZLNNOFSGOKW-FYTWVXJKSA-N CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 chembl_34 5.0 4.0 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WRMNZCZEMHIOCP-UHFFFAOYSA-N OCCc1ccccc1 chembl_34, spark 5.0 5.5 3.0 ['Phenylethanoids'] ['Phenylethanoids (C6-C2)'] ['Shikimates and Phenylpropanoids'] gram-negative +WVDDGKGOMKODPV-UHFFFAOYSA-N OCc1ccccc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OSWPMRLSEDHDFF-UHFFFAOYSA-N COC(=O)c1ccccc1O chembl_34 3.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +MMFCBZHUFRJIDR-YBEGLDIGSA-N O=C(O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LGUVWCYYKPCYEX-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(C)c1C1OC(=O)C(O)=C1I chembl_34 5.0 [] [] [] gram-positive +SVMJNGRJHKTKHA-JYRVWZFOSA-N Cc1nn(-c2ccccc2)c(C)c1/C=C(\Br)C(=O)O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DDYJDDDXFYJNDR-YVMONPNESA-N O=C(O)/C(Br)=C/c1ccc(Cl)cc1 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +USEFYQZCXYNZKL-UHFFFAOYSA-N O=C1OC(c2ccc(Cl)cc2)C(Br)=C1O chembl_34 4.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FQCZPVVYSKVTSQ-VAWYXSNFSA-N O=C(O)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OLRQMIGHRMHOLC-UHFFFAOYSA-N O=C1OC(c2ccccc2)C(Br)=C1O chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QFLUBNKJEUXJPI-FMIVXFBMSA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)C(=O)O)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +VWELMHXLCFMUOP-XFXZXTDPSA-N O=c1[nH]c2ccccc2nc1/C(Cl)=C/c1ccc(Cl)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BWXQNUWCXQDYRZ-UHFFFAOYSA-N O=C(COC1=C(Br)C(c2ccccc2)OC1=O)NCc1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OWNDCLQUQXLRLL-DHZHZOJOSA-N O=C(O)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BJBRFIFLMOWOLT-UHFFFAOYSA-N Nc1nc(=S)[nH]c2c1C(c1ccccc1)c1ccc3cccnc3c1O2 chembl_34, spark 4.0 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +GQMNMVFERNCVCJ-UHFFFAOYSA-N Nc1nc(=S)[nH]c2c1C(c1ccccc1)c1c(ccc3ccccc13)O2 chembl_34, spark 3.5 3.0 3.0 3.0 [] [] [] gram-positive +PTRHMMXJGVYASQ-UHFFFAOYSA-N Nc1nc(=S)[nH]c2c1C(c1ccccc1)c1ccc3ccccc3c1O2 chembl_34, spark 3.0 3.25 3.0 3.0 [] [] [] gram-negative +BCMZMAGHDWVHRQ-UHFFFAOYSA-N Nc1nc(=S)[nH]c2c1C(c1ccccc1)c1ccc(O)cc1O2 chembl_34, spark 3.5 4.0 4.0 3.0 [] [] [] fungi +HCXNVPKLBAALGD-UHFFFAOYSA-N Nc1nc(=S)[nH]c2c1C(c1ccccc1)c1ccccc1O2 chembl_34, spark 4.0 4.0 4.0 3.0 [] [] [] fungi +SJNWZVRDFRCBQA-UHFFFAOYSA-N Nc1nc(=O)[nH]c2c1C(c1ccccc1)c1ccc3cccnc3c1O2 chembl_34, spark 4.0 3.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KQXAJSLBLWQJHK-UHFFFAOYSA-N Nc1nc(=O)[nH]c2c1C(c1ccccc1)c1c(ccc3ccccc13)O2 chembl_34, spark 4.0 3.75 4.0 4.0 [] [] [] fungi +RCBCWBCBQCVADP-UHFFFAOYSA-N Nc1nc(=O)[nH]c2c1C(c1ccccc1)c1ccc3ccccc3c1O2 chembl_34, spark 4.0 3.25 3.0 3.0 [] [] ['Alkaloids'] gram-positive +PLTXJOIFBNXSAV-UHFFFAOYSA-N Nc1nc(=O)[nH]c2c1C(c1ccccc1)c1ccc(O)cc1O2 chembl_34, spark 4.0 4.0 4.0 4.0 [] [] [] fungi +UHUBVRNIKOTRJX-UHFFFAOYSA-N Nc1nc(=O)[nH]c2c1C(c1ccccc1)c1ccccc1O2 chembl_34, spark 4.0 4.0 3.0 3.0 [] [] [] gram-positive +UJJFIKALWCUMJE-UHFFFAOYSA-N O=c1[nH]cnc2c1C(c1ccccc1)c1ccc3cccnc3c1O2 chembl_34, spark 4.0 4.0 3.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GAVQAZHSHHQAMR-UHFFFAOYSA-N O=c1[nH]cnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] [] gram-positive +DNKHMOTYGRQYKW-UHFFFAOYSA-N O=c1[nH]cnc2c1C(c1ccccc1)c1ccc3ccccc3c1O2 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] [] gram-positive +GKAZSKIMQVWWKI-UHFFFAOYSA-N O=c1[nH]cnc2c1C(c1ccccc1)c1ccc(O)cc1O2 chembl_34, spark 3.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-negative +WOUCPWHZLNFVKZ-UHFFFAOYSA-N O=c1[nH]cnc2c1C(c1ccccc1)c1ccccc1O2 chembl_34, spark 3.5 4.0 3.0 3.0 [] [] [] gram-negative +ABPMXUZIEHRLEG-UHFFFAOYSA-N S=c1[nH]c2c(c(=S)[nH]1)C(c1ccccc1)c1ccc3cccnc3c1O2 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +JTWKDJAZKVUSDU-UHFFFAOYSA-N S=c1[nH]c2c(c(=S)[nH]1)C(c1ccccc1)c1c(ccc3ccccc13)O2 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] [] gram-positive +XNVMBVJNYWEIFC-UHFFFAOYSA-N S=c1[nH]c2c(c(=S)[nH]1)C(c1ccccc1)c1ccc3ccccc3c1O2 chembl_34, spark 4.0 4.0 3.0 3.0 [] [] [] gram-positive +GCINPRREPDZSGF-UHFFFAOYSA-N Oc1ccc2c(c1)Oc1[nH]c(=S)[nH]c(=S)c1C2c1ccccc1 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] [] gram-positive +LLXRQHKLENDQRC-UHFFFAOYSA-N S=c1[nH]c2c(c(=S)[nH]1)C(c1ccccc1)c1ccccc1O2 chembl_34, spark 3.0 4.0 3.0 3.0 [] [] [] gram-negative +JIBCBBONBHZBKD-UHFFFAOYSA-N COc1cccc2cc(C3SC(NC(C)=O)=NN3C(C)=O)c(Cl)nc12 chembl_34 5.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BUNFYBRJVZNIJV-UHFFFAOYSA-N Cc1ccc(C2NC(c3ccc(C)cc3)C3CCCC2C3=NNC(=O)c2ccc(N)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KUXBMONJIHWJET-UHFFFAOYSA-N COc1ccc(C2NC(c3ccc(OC)cc3)C3CCCC2C3=NNC(=O)c2ccc(N)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PQILQYSSOBRXTK-UHFFFAOYSA-N Nc1ccc(C(=O)NN=C2C3CCCC2C(c2ccccc2Cl)NC3c2ccccc2Cl)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QBXRMJNGTOCGLP-UHFFFAOYSA-N Nc1ccc(C(=O)NN=C2C3CCCC2C(c2ccc(Cl)cc2)NC3c2ccc(Cl)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RQWDXQLIDQZPMV-UHFFFAOYSA-N Nc1ccc(C(=O)NN=C2C3CCCC2C(c2ccc(F)cc2)NC3c2ccc(F)cc2)cc1 chembl_34, spark 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NWWOQXMAUFQTIH-UHFFFAOYSA-N Nc1ccc(C(=O)NN=C2C3CCCC2C(c2ccc(Br)cc2)NC3c2ccc(Br)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BYSOUFCDHNRSRF-UHFFFAOYSA-N Nc1ccc(C(=O)NN=C2C3CCCC2C(c2ccccc2)NC3c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OUKSEBKPXVQOSP-XBXARRHUSA-N O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GNPRKEAYYPVVJV-RUDMXATFSA-N O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 chembl_34 4.0 fungi +RAEDLHQYDXGMSG-XCVCLJGOSA-N O=C(/C=C/c1ccc(O)cc1)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XATIDMWEXHNWBS-NYYWCZLTSA-N COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C(Br)=C(Br)C3=O)cc2)cc1 chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OJOLBOVNQGTQIU-IZZDOVSWSA-N Cc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C(Br)=C(Br)C3=O)cc2)cc1 chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PTQQYMJYMNSTLL-JXMROGBWSA-N O=C(/C=C/c1ccccc1Cl)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KBQDMMFXDLESHR-XCVCLJGOSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WSZGNHDBIHPPBI-JXMROGBWSA-N O=C(/C=C/c1ccccc1O)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DQYOAHFQZYACEF-KRXBUXKQSA-N COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C(Br)=C(Br)C3=O)cc2)cc1[N+](=O)[O-] chembl_34 3.0 fungi +IHHJULLNFGVXGM-YCRREMRBSA-N COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C(Br)=C(Br)C3=O)cc2)cc1OC chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JESTYMNHELXYDG-IZZDOVSWSA-N O=C(/C=C/c1ccccc1)c1ccc(N2C(=O)C(Br)=C(Br)C2=O)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FRIRPFJDFQKOQM-UHFFFAOYSA-N CCc1ccc(CCOc2ccc(C3=NOC(C#N)C3)cc2)nc1 chembl_34 5.0 5.0 5.0 fungi +HPOBTQNDJBOVCB-UHFFFAOYSA-N CCc1ccc(CCOc2ccc(C3=NOC(C(=O)OC)C3)cc2)nc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BQWFTRZYCQLVQW-UHFFFAOYSA-N CCc1ccc(CCOc2ccc(C3=NOC(Cc4ccc5c(c4)OCO5)C3)cc2)nc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MYLSIBBMVUSYKN-UHFFFAOYSA-N CCc1ccc(CCOc2ccc(C3=NOC(c4ccccc4)C3)cc2)nc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +USRDFVHLJMECJO-UHFFFAOYSA-N CCOC(=O)C1CC(c2ccc(OCCc3ccc(CC)cn3)cc2)=NO1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZBHDKDYBUPZSKE-UHFFFAOYSA-N CCc1ccc(CCOc2ccc(C3=NOC(Cc4ccc(OC)c(OC)c4)C3)cc2)nc1 chembl_34 5.0 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +PUAKBNMJHNOZSE-UHFFFAOYSA-N CCc1ccc(CCOc2ccc(C3=NOC(Cc4ccc(O)c(OC)c4)C3)cc2)nc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UYNOWNMKOQVUFA-UHFFFAOYSA-N CCc1ccc(CCOc2ccc(C3=NOC(CO)C3)cc2)nc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +TWQXBWZOUPOFDV-UHFFFAOYSA-N CCC(=O)N1C(c2ccco2)CC(=O)C(C(C)C)C1c1ccco1 chembl_34 5.0 5.0 4.5 [] [] ['Terpenoids'] gram-positive +QFHFBGFEZLACRF-UHFFFAOYSA-N CC(C)C1C(=O)CC(c2ccco2)N(C(=O)c2ccccc2)C1c1ccco1 chembl_34 5.0 4.0 5.0 [] [] [] fungi +KYSUPDNTNMUYPV-UHFFFAOYSA-N CC(=O)N1C(c2ccco2)CC(=O)C(C(C)C)C1c1ccco1 chembl_34 5.0 5.0 4.0 [] [] [] gram-positive +PJTLOMXVWMSBJX-UHFFFAOYSA-N CC(C)C1C(=O)CC(c2ccco2)N(C=O)C1c1ccco1 chembl_34 5.0 4.0 4.0 [] [] [] gram-positive +NDKVMQZWCKPDQP-LDADJPATSA-N CC(C)C1/C(=N/O)CC(c2ccco2)NC1c1ccco1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WQFRGADGCYZGFM-UHFFFAOYSA-N CC(C)C1C(=O)CC(c2ccco2)NC1c1ccco1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 chembl_34 4.0 4.0 4.0 fungi +XIXSLSKDEUAKGD-UHFFFAOYSA-N CC(C)C1C(=O)CC(c2ccco2)NC1c1ccco1 chembl_34 4.0 4.0 4.5 [] [] [] fungi +RSTFBOIFYXJIMR-UHFFFAOYSA-N Fc1cc(Cl)ccc1I chembl_34 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FPNVMCMDWZNTEU-UHFFFAOYSA-N Fc1cc(Cl)ccc1Br chembl_34 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BJQTYCQGIXZSNM-UHFFFAOYSA-N Fc1cc(Cl)ccc1Cl chembl_34 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CNJQPBYTHITJAO-UHFFFAOYSA-N Fc1ccc(Cl)cc1I chembl_34 3.0 3.0 3.0 [] [] [] fungi +YFFUYGSLQXVHMB-UHFFFAOYSA-N Fc1ccc(Cl)cc1Br chembl_34 3.0 3.0 3.0 [] [] [] fungi +BDJZCCWUSOZUQG-UHFFFAOYSA-N Fc1ccc(Cl)cc1Cl chembl_34 3.0 3.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PPJHHCQGZVIWAR-CALCHBBNSA-N O=C1C[C@@H](c2ccccc2)S[C@@H](c2ccccc2)C1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KNQQRSCIVSTGTC-ANJOGFASSA-N O/N=C1\C[C@@H](c2ccccc2)S[C@@H](c2ccccc2)C1 chembl_34 4.0 4.0 ['Neoflavonoids'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LIFXMMNTELOGNL-GQMJJGQPSA-N N/N=C1\C[C@@H](c2ccccc2)S[C@@H](c2ccccc2)C1 chembl_34 4.0 4.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KPYKMBUTOPMLGX-XVULNQOQSA-N Oc1ccccc1/C=N/N=C1\C[C@@H](c2ccccc2)S[C@@H](c2ccccc2)C1 chembl_34 5.0 5.0 5.0 ['Flavans'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FFZOUHFGTMSHCS-AGYYZHJUSA-N COc1ccc(/C=N/N=C2\C[C@@H](c3ccccc3)S[C@@H](c3ccccc3)C2)cc1 chembl_34 5.0 4.5 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YVMRHCCKNIZHIP-XVULNQOQSA-N O=[N+]([O-])c1ccccc1/C=N/N=C1\C[C@@H](c2ccccc2)S[C@@H](c2ccccc2)C1 chembl_34 5.0 4.0 4.0 gram-positive +AXMIUNHQGYDTFV-PELSDPLMSA-N c1ccc([C@@H]2C/C(=N\N=C3/C[C@@H](c4ccccc4)S[C@@H](c4ccccc4)C3)C[C@H](c3ccccc3)S2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PRXDPRLYOKIUBX-QPJJXVBHSA-N COc1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VMWUXSVSQGMOLS-RMKNXTFCSA-N COc1ccc(/C=C/C(=O)c2cccs2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ARJWXBFGGZJNQU-DHZHZOJOSA-N O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(Br)s1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PUBVTYYUBAGESR-JLHYYAGUSA-N O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1cccs1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UXLAUUKSEIFNRM-HWKANZROSA-N COc1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FLHBTIDYDRABCO-FNORWQNLSA-N COc1ccc(/C=C/C(=O)c2cccs2)cc1OC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CPWZHJGWIAEWCN-QPJJXVBHSA-N CSc1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HEUXKXFETUOILU-RMKNXTFCSA-N CSc1ccc(/C=C/C(=O)c2cccs2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OOINNLCMWQHXGE-ONNFQVAWSA-N COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QFFISNWYHBENBE-CXUHLZMHSA-N CSc1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YZVOJJFYKRXHPP-JXMROGBWSA-N CSc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ILBUFDBWHFQAKZ-DHZHZOJOSA-N CSc1ccc(/C=C/C(=O)c2ccccc2O)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UAJSXFMZIHSLKG-NYYWCZLTSA-N CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +COMMOHWAHKXFGL-FMIVXFBMSA-N CSc1ccc(/C=C/C(=O)c2ccccc2)cc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZGIOCWWESCNBFZ-LFYBBSHMSA-N COc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +TWYVPFRYKPHVMX-NYYWCZLTSA-N CSc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 4.0 fungi +LGQNQTIOCRYYHB-RUDMXATFSA-N CSc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CGRHEADOHHMQAF-NYYWCZLTSA-N CSc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MGQPGLJXWRORLQ-NYYWCZLTSA-N CSc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NKWRQWUHBYVHCP-NYYWCZLTSA-N CSc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BLTIBOSXTORIAC-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CSC3c3ccccc3Cl)cn4C3CC3)CC2)cc1 chembl_34 3.5 3.0 3.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BBSFOGIGVHUGIF-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CSC3c3ccccc3[N+](=O)[O-])cn4C3CC3)CC2)cc1 chembl_34 3.5 3.5 3.0 gram-positive +RGPHBQCHPIGIBW-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CSC3c3ccccc3O)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AWNBLJOJZFWUJD-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CSC3c3ccc(F)cc3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.0 3.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JACAKUFZJIAEGT-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CSC3c3ccc(O)c(OC)c3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CMJMXKGAMZYKRK-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CSC3c3ccccc3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.5 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XNKDOBVALJHXHA-HQDYHJHZSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccc(Cl)cc3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +UUZPHVGNKVABRJ-OHUYPAJKSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3cccc([N+](=O)[O-])c3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.0 3.0 fungi +FKVUBJBMVUHUSW-OHUYPAJKSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccccc3[N+](=O)[O-])cn4C3CC3)CC2)cc1 chembl_34 4.0 4.0 3.0 gram-positive +LIAIOFAAYNJBTE-OHUYPAJKSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccc(O)cc3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.5 3.0 [] [] ['Alkaloids'] gram-negative +WZPASUCNXOLAKW-HQDYHJHZSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccc(F)cc3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.5 3.0 [] [] ['Alkaloids'] gram-negative +UZMDINJMNNPWEV-HQDYHJHZSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccc(O)c(OC)c3)cn4C3CC3)CC2)cc1 chembl_34 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +ZBRGKBLXGIIGOC-APTWKGOFSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccccc3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +YOEGEAQQQYSKNS-OPVMPGTRSA-N O=C(N/N=C\c1ccc(Cl)cc1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LWZLJVIAOAMZFS-OPVMPGTRSA-N O=C(N/N=C\c1ccccc1Cl)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34 4.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RYEKXWXJQJIBHL-AQHIEDMUSA-N O=C(N/N=C\c1ccc(O)cc1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RFANGGNOCMWSSS-AQHIEDMUSA-N O=C(N/N=C\c1ccccc1O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XABUNWMFYRXVRD-OPVMPGTRSA-N O=C(N/N=C\c1ccc(F)cc1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JVHLIJJNTIUCDU-OPVMPGTRSA-N COc1cc(/C=N\NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)ccc1O chembl_34 3.5 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SBTFBNHLJUSOST-RMORIDSASA-N O=C(N/N=C\c1ccccc1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PCSSYWXVRLJWIM-UHFFFAOYSA-N NNC(=O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ISPVACVJFUIDPD-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34, spark 4.0 5.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VOWAOOHGTDCKKH-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CSC3c3ccc(Cl)cc3)cn4C3CC3)CC2)cc1 chembl_34 3.5 3.0 3.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IRPWNSYYGYNVMN-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CSC3c3cccc([N+](=O)[O-])c3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.5 3.0 gram-negative +OOVVHTDTSIWDIL-UHFFFAOYSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)NN3C(=O)CSC3c3ccc(O)cc3)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FZBFYIGLXCKHLU-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2cn(C3CC3)c3cc(N4CCN(c5ccc(OC)cc5)CC4)c(F)cc3c2=O)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +HXDUCABWOHAHGB-OHUYPAJKSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccccc3O)cn4C3CC3)CC2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +WVBBXXJUMWWINI-AQHIEDMUSA-N O=C(N/N=C\c1cccc([N+](=O)[O-])c1)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34 3.0 4.0 3.0 gram-negative +FKDNNPSAROTIOK-AQHIEDMUSA-N O=C(N/N=C\c1ccccc1[N+](=O)[O-])c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O chembl_34 4.0 3.5 3.0 gram-positive +AAWCKNPEBAQLKD-HQDYHJHZSA-N COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccccc3Cl)cn4C3CC3)CC2)cc1 chembl_34 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +UKWYKCIFHGYQHN-FZKWRIDDSA-N COc1ccc(/C=N\NC(=O)c2cn(C3CC3)c3cc(N4CCN(c5ccc(OC)cc5)CC4)c(F)cc3c2=O)cc1 chembl_34 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +HRUZJGPDSFYDEF-VROXFSQNSA-N COc1ccc(/C=N\NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)cc1 chembl_34 3.0 3.5 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BQQYDHKNIPBYAC-UHFFFAOYSA-N Cc1ccc2cc(-c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N)c(Cl)nc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +PWDKUKKNVNMQEU-UHFFFAOYSA-N Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4cc(Cl)ccc4nc3Cl)c2C#N)cc1 chembl_34, spark 4.0 4.0 3.5 gram-positive +VOTLRNPJFRWQDC-UHFFFAOYSA-N N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 3.0 4.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +NZLCIIGNVHOBOB-UHFFFAOYSA-N N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OYCCYEDJPFEOMC-UHFFFAOYSA-N COc1ccc2nc(Cl)c(-c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +APZJMVJPRKSXQE-UHFFFAOYSA-N COc1ccc2nc(Cl)c(-c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N)cc2c1 chembl_34, spark 4.0 3.0 3.0 gram-positive +WOUOMPHPQLSZIW-UHFFFAOYSA-N Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4cc(C)ccc4nc3Cl)c2C#N)cc1 chembl_34, spark 4.0 4.0 3.5 gram-positive +RYNNHMYGVXZXNH-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(-c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +PPWZTIMDMPADFH-UHFFFAOYSA-N N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CEBNLNSVMDWJKI-UHFFFAOYSA-N N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QCVJQXMODRKGKO-UHFFFAOYSA-N Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4ccc(C)cc4nc3Cl)c2C#N)cc1 chembl_34, spark 4.0 4.0 gram-positive +IGGOHIMQAJVWAA-UHFFFAOYSA-N Cc1ccc2cc(-c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N)c(Cl)nc2c1 chembl_34, spark 4.0 3.0 gram-positive +GKTRFYCHZAHWRL-UHFFFAOYSA-N COc1ccc2nc(Cl)c(-c3c(C#N)c(N)nc(Sc4ccc(C)cc4)c3C#N)cc2c1 chembl_34, spark 3.0 3.0 gram-positive +GALZVQOWTIBWCT-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(-c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N)cc2c1 chembl_34, spark 3.0 4.0 gram-negative +DOKJTCDTZBQCCG-UHFFFAOYSA-N Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4ccccc4nc3Cl)c2C#N)cc1 chembl_34, spark 4.0 4.0 gram-positive +BUQDEQMGYSRBCZ-UHFFFAOYSA-N CN(Cc1cccc2cccnc12)Cc1cccc2cccnc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OVPMLVVSNAYFTB-UHFFFAOYSA-N CN(Cc1ccc2ccccc2c1)Cc1cccc2cccnc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QXKIOTAUGJKEJL-UHFFFAOYSA-N CN(Cc1ccc([N+](=O)[O-])cc1)Cc1cccc2cccnc12 chembl_34 5.0 fungi +KVSKIFCBGKYPFP-UHFFFAOYSA-N CN(Cc1ccc(Cl)cc1)Cc1cccc2cccnc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MLWYWTOZLOQOFG-UHFFFAOYSA-N CN(Cc1nc2cc(Cl)ccc2[nH]1)Cc1cccc2cccnc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DAUCSSAUCMIBBR-UHFFFAOYSA-N CN(Cc1nc2cc([N+](=O)[O-])ccc2[nH]1)Cc1cccc2cccnc12 chembl_34 5.0 fungi +HPUZZMOOTJYNPN-UHFFFAOYSA-N CN(Cc1nc2ccccc2[nH]1)Cc1cccc2cccnc12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ICKLMIUCXOAFLM-XLNRJJMWSA-N O=CN1C(c2ccco2)C/C(=N/O)C(Cc2ccccc2)C1c1ccco1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NWPZRIXQMTYQNK-PDGQHHTCSA-N CC(C)C1/C(=N\O)CC(c2ccco2)N(C=O)C1c1ccco1 chembl_34 4.0 5.0 5.0 [] [] [] fungi +HPWJVRMZILFMMC-ATVHPVEESA-N CCC1/C(=N\O)CC(c2ccco2)N(C=O)C1c1ccco1 chembl_34 4.0 4.0 5.0 [] [] [] fungi +SRDDQEHBLGWYDY-WJDWOHSUSA-N CC1/C(=N\O)CC(c2ccco2)N(C=O)C1c1ccco1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +ZMXDDKWLCZADIW-UHFFFAOYSA-N CN(C)C=O chembl_34 6.5 6.5 7.0 [] [] [] fungi +YVLXZUIHCLCSJY-YTEMWHBBSA-N Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(/C=C/c3ccccc3)s2)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PARIPZQYWXWGEM-BUHFOSPRSA-N Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3cccc(Cl)c3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +AHKVCYZBUGPJGK-XNTDXEJSSA-N Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3ccc(Cl)cc3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +YVTLWOKUXBYEKB-DTQAZKPQSA-N Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3ccc(C)cc3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +VOYLPLDVCNEGMU-LFIBNONCSA-N COc1ccc(-c2nnc(-n3c(/C=C/c4ccc(C)cc4)nc4ccccc4c3=O)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +DJBNRJBKOUZQQZ-FOCLMDBBSA-N Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3ccccc3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HRZRTDVODYIDPA-HBKJEHTGSA-N COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(/C=C/c3ccccc3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KVNMQOOWCJQJGZ-SDNWHVSQSA-N COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3cccc(Cl)c3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OODZGQKGPAZXKN-OVCLIPMQSA-N COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3ccc(Cl)cc3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BNWKBRLKKLEQFX-LFIBNONCSA-N COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3ccc(C)cc3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +YMLUWSAKCWZSQO-CXUHLZMHSA-N COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3ccc(OC)cc3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +NUIJDFMKWFINJS-DTQAZKPQSA-N COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3ccccc3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JAARKKQZNITRND-YTEMWHBBSA-N O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1nnc(/C=C/c2ccccc2)s1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +APRGKEVQIMNTAG-BUHFOSPRSA-N O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1nnc(-c2cccc(Cl)c2)s1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +GCKSGBQWFVBECH-XNTDXEJSSA-N O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1nnc(-c2ccc(Cl)cc2)s1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HRWKJCFGUAVDHY-DTQAZKPQSA-N Cc1ccc(-c2nnc(-n3c(/C=C/c4ccccc4)nc4ccccc4c3=O)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UEWXVYIRZGDCHQ-LFIBNONCSA-N COc1ccc(-c2nnc(-n3c(/C=C/c4ccccc4)nc4ccccc4c3=O)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FCTMTXITRAGSBP-FOCLMDBBSA-N O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1nnc(-c2ccccc2)s1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FMQFEUFCLYYCQZ-UHFFFAOYSA-N CN1CCN(C(O)COc2c(Br)c(Br)c(Br)c3c2OC(C)(C)C3)CC1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +HFUKPEFZPDENLM-UHFFFAOYSA-N CC1(C)Cc2c(Br)c(Br)c(Br)c(O)c2O1 chembl_34 5.0 5.0 4.0 [] [] ['Terpenoids'] gram-positive +STHBPLHXEPPZCZ-UHFFFAOYSA-N CCN(CC)C(O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2 chembl_34 4.0 5.0 4.0 [] [] ['Terpenoids'] gram-negative +HHWKWPCRNYWAFB-UHFFFAOYSA-N CN(C)C(O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2 chembl_34 4.0 5.0 4.0 [] [] ['Terpenoids'] gram-negative +QYCUPOPALGGQDP-UHFFFAOYSA-N CC(C)NC(O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2 chembl_34 5.0 5.0 4.0 [] [] ['Terpenoids'] gram-positive +LUJKSZUHRJCCNH-UHFFFAOYSA-N CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCCCC3)c2O1 chembl_34 4.0 4.5 4.0 [] [] [] gram-negative +PZSYCMPVRVNJOI-XDHOZWIPSA-N Cc1cccnc1/N=C/c1cccc2ccccc12 chembl_34 4.0 4.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JEBLICWKUVVVJC-LDADJPATSA-N C(=N/c1ccccn1)\c1cccc2ccccc12 chembl_34 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ASAPLFOBFRHPOI-UNOMPAQXSA-N Clc1ccc(/N=C\c2cccc3ccccc23)cc1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SEJGFKXSPGDMJQ-MDWZMJQESA-N Clc1ccc(/N=C/c2cccs2)cc1 chembl_34 3.5 4.0 3.5 [] [] [] gram-negative +XQEXRKRDUJNHCM-XBXARRHUSA-N C(=N/c1nc[nH]n1)\c1cccs1 chembl_34 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +WRZMTQUXINCDFG-LFIBNONCSA-N CC1C=CN(/N=C/c2cccc3ccccc23)O1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AMILWBAGPZOBOB-WLRTZDKTSA-N O=c1c(/C=N/c2nc[nH]n2)coc2ccccc12 chembl_34 3.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +XOZKJYCRCNVXOP-GIJQJNRQSA-N O=c1c(/C=N/c2ccc(Cl)cc2)coc2ccccc12 chembl_34 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +OLIQQQSQJQLMFI-UHFFFAOYSA-N COc1ccc(C2CC3(SC(NC(C)=O)=NN3C(C)=O)C(C)C(c3ccc(OC)cc3)N2C(C)=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +QSNHYHSOSJBLCT-UHFFFAOYSA-N COc1ccc(C2CC3(CC(c4ccc(OC)cc4)N2C(C)=O)SC(NC(C)=O)=NN3C(C)=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +MFPPUBZRTCSQHK-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(CC(c3ccc(Cl)cc3)N(C(C)=O)C(c3ccc(Cl)cc3)C2C)S1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +PUVNQFBXLHHXSF-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(CC(c3ccc(Cl)cc3)N(C(C)=O)C(c3ccc(Cl)cc3)C2)S1 chembl_34 4.5 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +NTCKTDZKODBTRR-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(CC(c3ccc(C)cc3)N(C(C)=O)C(c3ccc(C)cc3)C2C)S1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +HQXOHWFAKJJYIM-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(CC(c3ccccc3)N(C(C)=O)C(c3ccccc3)C2C)S1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +NMOYFBWCSOLAPY-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(CC(c3ccc(C)cc3)N(C(C)=O)C(c3ccc(C)cc3)C2)S1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +LVZAOWALJDKAHP-UHFFFAOYSA-N CC(=O)NC1=NN(C(C)=O)C2(CC(c3ccccc3)N(C(C)=O)C(c3ccccc3)C2)S1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +HDPVQWVKODQOIF-UHFFFAOYSA-N C=C1CC(Cn2ncc(=O)n(CC3(c4ccc(-c5ccccc5)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ACFZVZBBXLGRFP-UHFFFAOYSA-N C=C1CC(Cn2nc(C)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HBRVZXNJEKSVGW-UHFFFAOYSA-N C=C1CC(Cn2nc(C)c(=O)n(CC3(c4ccc(-c5ccccc5)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BWWIFPBXBUSKON-UHFFFAOYSA-N C=C1CC(Cn2nc(C)c(=O)n(CC3(c4ccc(F)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(F)cc2)OC1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KRYNMJHPWZEDRG-UHFFFAOYSA-N C=C1CC(Cn2ncc(=O)n(CC3(c4ccc(F)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(F)cc2)OC1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FCIODHVPRKAEIC-UHFFFAOYSA-N C=C1CC(Cn2nc(C)c(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XCKBRBKXAREXGH-UHFFFAOYSA-N C=C1CC(Cn2ncc(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O chembl_34 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ADVFNFBQVJYLLD-UHFFFAOYSA-N C=C1CC(Cn2ncc(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MUSXFHAISQTFPS-UHFFFAOYSA-N C=C1CC(Cn2ncc(=O)[nH]c2=O)(c2ccccc2)OC1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DVXLIIPIMNNLEB-ZSOIEALJSA-N C(=N\c1nc[nH]n1)\c1cccc2ccccc12 chembl_34 4.0 4.0 4.0 [] [] [] fungi +VNRKMYIZSYYQSF-XBXARRHUSA-N C(=N/c1nc[nH]n1)\c1ccco1 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +GNFDVIRHPLIZQL-UHFFFAOYSA-N Cc1nc2ccccc2c(=O)n1-c1nnc(-c2ccccc2)o1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YZSVDFZSHKXZSC-UHFFFAOYSA-N Cc1nc2ccccc2c(=O)n1-c1nnc(-c2ccc(Cl)cc2)o1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FTFFRJHSIOKJPC-UHFFFAOYSA-N Cc1ccc(-c2nnc(-n3c(C)nc4ccccc4c3=O)o2)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XDQWZDSWGIVPJM-UHFFFAOYSA-N Cc1nc2ccccc2c(=O)n1-c1nnc(-c2ccc(N(C)C)cc2)o1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AKEHITKIAZDMKB-UHFFFAOYSA-N COc1ccc(-c2nnc(-n3c(C)nc4ccccc4c3=O)o2)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZAZFFWVBDWVXOP-SFQUDFHCSA-N CN(C)c1ccc(-c2nnc(-n3c(/C=C/c4ccccc4)nc4ccccc4c3=O)o2)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +UTUREKOFIUBEJT-DTQAZKPQSA-N Cc1ccc(-c2nnc(-n3c(/C=C/c4ccccc4)nc4ccccc4c3=O)o2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RIYWFIYOOZNJQE-FOCLMDBBSA-N O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1nnc(-c2ccccc2)o1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IHUVXXWPDNMGMC-XNTDXEJSSA-N O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1nnc(-c2ccc(Cl)cc2)o1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YJCIQECEBQKJLL-UHFFFAOYSA-N Cc1nnc(-n2c(C)nn(-c3ccc(Cl)cc3)c2=O)s1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NLTKRTRMVNAPLJ-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(-c3nnc(C)s3)c2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NUCPYNUEKLTAGS-UHFFFAOYSA-N Cc1ccc(-n2nc(C)n(-c3nnc(C)s3)c2=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BXQKUUMHVCRZMH-UHFFFAOYSA-N Cc1nnc(-n2c(C)nn(-c3ccccc3)c2=O)s1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +IDWDAVYELAUQGX-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2)c(=O)n1-c1nnc(-c2ccccc2)s1 chembl_34 5.0 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DIHAAHRQPAWURV-UHFFFAOYSA-N COc1ccc(-n2nc(C)n(-c3nnc(-c4ccccc4)s3)c2=O)cc1 chembl_34 4.0 5.0 4.5 [] [] ['Alkaloids'] gram-negative +KPWHCKHAQLWTHV-UHFFFAOYSA-N Cc1ccc(-n2nc(C)n(-c3nnc(-c4ccccc4)s3)c2=O)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +IDIABHTUBSQWHF-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(=O)n1-c1nnc(-c2ccccc2)s1 chembl_34 4.0 5.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QTXHGFKLWFJLMM-UHFFFAOYSA-N Cc1nnc(/N=C/c2c([O-])on[n+]2-c2ccc(Cl)cc2)s1 chembl_34 4.0 4.0 4.5 fungi +WGPSLXRZJNOXEC-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2/C=N/c2nnc(C)s2)cc1 chembl_34 4.0 5.0 4.5 gram-negative +OAOVTKJLCKMPPK-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2/C=N/c2nnc(C)s2)cc1 chembl_34 4.0 4.0 4.5 fungi +KWPMCHLJZDKLKN-UHFFFAOYSA-N Cc1nnc(/N=C/c2c([O-])on[n+]2-c2ccccc2)s1 chembl_34 4.0 4.0 4.5 fungi +GUFJPJUUAVKDTD-UHFFFAOYSA-N [O-]c1on[n+](-c2ccc(Cl)cc2)c1/C=N/c1nnc(-c2ccccc2)s1 chembl_34 4.0 5.0 5.0 fungi +DGBBJDUGDHKTAS-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2/C=N/c2nnc(-c3ccccc3)s2)cc1 chembl_34 4.0 4.0 4.0 fungi +CKOCUYNIBINWCT-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2/C=N/c2nnc(-c3ccccc3)s2)cc1 chembl_34 4.0 4.0 4.5 fungi +DGZTZBBFSOTTRF-UHFFFAOYSA-N [O-]c1on[n+](-c2ccccc2)c1/C=N/c1nnc(-c2ccccc2)s1 chembl_34 4.0 5.0 4.5 gram-negative +FOLDMQCRVYFNLO-UHFFFAOYSA-N CC(=O)Nc1c(C#N)cnn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +XFHYPYNZMIXJFP-UHFFFAOYSA-N O=C(CC1SC(=O)NC1=O)Nc1nnc(C(F)(F)F)s1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +SGKVYAKLLXHMSE-UHFFFAOYSA-N O=C(CC1SC(=O)NC1=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 chembl_34 4.0 4.0 4.0 fungi +XBYSDZRQGALXBA-UHFFFAOYSA-N O=C(CC1SC(=O)NC1=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1 chembl_34 4.0 4.0 4.0 fungi +JPNSDQYDYZKGEC-UHFFFAOYSA-N O=C(CC1SC(=O)NC1=O)Nc1nnc(-c2ccccc2[N+](=O)[O-])s1 chembl_34 4.0 4.0 4.0 fungi +VFYIZHHLOVRQFC-UHFFFAOYSA-N COc1cc(-c2nnc(NC(=O)CC3SC(=O)NC3=O)s2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FCJWDWDSDWNCFH-UHFFFAOYSA-N COc1ccc(-c2nnc(NC(=O)CC3SC(=O)NC3=O)s2)cc1OC chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +CMFMVGWAHWDFHW-UHFFFAOYSA-N COc1ccc(-c2nnc(NC(=O)CC3SC(=O)NC3=O)s2)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +AJILCJHLKNHNAS-UHFFFAOYSA-N COc1cccc(-c2nnc(NC(=O)CC3SC(=O)NC3=O)s2)c1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +VZBDMMVHQYNDOB-UHFFFAOYSA-N Cc1ccc(-c2nnc(NC(=O)CC3SC(=O)NC3=O)s2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +BIBXOLJIONCAKX-UHFFFAOYSA-N O=C(CC1SC(=O)NC1=O)Nc1nnc(-c2ccccc2Cl)s1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +JYSKDJBOUWJDHP-UHFFFAOYSA-N O=C(CC1SC(=O)NC1=O)Nc1nnc(-c2ccc(F)cc2)s1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RQYHLDDFHBNWEH-UHFFFAOYSA-N O=C(CC1SC(=O)NC1=O)Nc1nnc(-c2ccc(Br)cc2)s1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +JNBTXWKHPDYFOE-UHFFFAOYSA-N O=C(CC1SC(=O)NC1=O)Nc1nnc(-c2ccc(Cl)cc2)s1 chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +SUOFOXVDQKBAPR-UHFFFAOYSA-N O=C(CC1SC(=O)NC1=O)Nc1nnc(-c2ccccc2)s1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GRTCUTAZYYYZME-UHFFFAOYSA-N Cc1ccc2[nH]c(=O)c(C3NC(=S)N(c4ccccc4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YFEUFYDGYGCRDK-UHFFFAOYSA-N Cc1ccc2[nH]c(=O)c(C3NC(=S)N(c4ccccc4)C4=C3C(=O)CCC4)cc2c1 chembl_34, spark 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PWKHIZAZOXCCNB-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=S)NC2c1cc2ccccc2[nH]c1=O chembl_34, spark 3.0 4.0 3.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YBABOECCOVZGSH-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cc3ccccc3[nH]c1=O)NC(=S)N2c1ccccc1 chembl_34, spark 4.0 4.0 3.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GWAQPQRAMVJXFR-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cc2ccccc2[nH]c1=S chembl_34, spark 4.0 4.0 3.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SCUUASFGPMHGAZ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1cc2ccccc2[nH]c1=S chembl_34, spark 3.0 3.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LDEJJYYZOOPTKZ-UHFFFAOYSA-N O=C1NC2=C(C(=O)CCC2)C(c2cc3ccccc3[nH]c2=S)N1 chembl_34, spark 3.0 3.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DSTBMZQNTOEDMK-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cc2cc(Cl)ccc2[nH]c1=O chembl_34, spark 4.0 4.0 3.0 ['Acridone alkaloids', 'Carbazole alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OHGKSMHJDIYRLZ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)NC(=S)NC2c1cc2ccccc2[nH]c1=O chembl_34, spark 3.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZJXBWVHNRTUTII-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cc3cc(Cl)ccc3[nH]c1=O)NC(=S)N2 chembl_34, spark 4.0 4.0 3.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MLDAFGSUVHDXHC-UHFFFAOYSA-N Cc1ccc2[nH]c(=O)c(C3NC(=S)NC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 3.0 3.0 3.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LILXRXMAYLRMKZ-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cc3ccccc3[nH]c1=O)NC(=S)N2 chembl_34, spark 4.0 3.5 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SPKROCFDRAGKLW-UHFFFAOYSA-N COc1ccc2[nH]c(=O)c(C3NC(=O)NC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JEKLSXBLIKZYND-UHFFFAOYSA-N Cc1ccc2[nH]c(=O)c(C3NC(=O)NC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JVWMYOQLWSTUAE-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1cc2ccccc2[nH]c1=O chembl_34, spark 4.0 4.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZJGKYLNHVBVWPO-UHFFFAOYSA-N Nn1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nnc1-c1ccccc1 chembl_34 5.0 5.0 5.0 fungi +ATVOQPHGSUHTKQ-UHFFFAOYSA-N CC(=O)Nn1c(S)nnc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RLASDFPRYXTROZ-UHFFFAOYSA-N Nn1c(S)nnc1-c1ccccc1O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VAUUFPBFAYCATM-UHFFFAOYSA-N Nn1c(Sc2ccc(Cl)cc2)nnc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +JVTJBWGWUSBRSR-UHFFFAOYSA-N Nn1c(Sc2ccc(C(Cl)(Cl)Cl)cc2)nnc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YFNKNMVENOMVHJ-UHFFFAOYSA-N Nn1c(Sc2ccc(Br)cc2)nnc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +ZKLGICBAIUVIGU-UHFFFAOYSA-N Nn1c(Sc2ccc(S(=O)(=O)Cl)cc2)nnc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OKNHZPGPLNUEPC-UHFFFAOYSA-N Nn1c(S)nnc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BQILPELOXYEFKB-UHFFFAOYSA-N O=C1NC2=C(C(=O)CCC2)C(c2cc3cc(Cl)ccc3[nH]c2=O)N1 chembl_34, spark 3.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NUDBOMVGQPLJJI-UHFFFAOYSA-N COc1ccc2[nH]c(=O)c(C3NC(=O)NC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 3.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XQJDEYYXCIJJNC-UHFFFAOYSA-N Cc1ccc2[nH]c(=O)c(C3NC(=O)NC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 3.0 3.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WFGITHNJTKVIAD-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cc3ccccc3[nH]c1=S)NC(=S)N2 chembl_34, spark 4.0 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KTLDVXKJWLMKIA-UHFFFAOYSA-N COc1ccc2[nH]c(=O)c(C3NC(=S)NC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 3.5 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QHGWXDJSEXVSBO-UHFFFAOYSA-N COc1ccc2[nH]c(=O)c(C3NC(=S)NC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HWRYQRDTMPONTJ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1cc2cc(Cl)ccc2[nH]c1=O chembl_34, spark 4.0 4.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DWKKHODVJZSMQR-UHFFFAOYSA-N O=C1NC2=C(C(=O)CCC2)C(c2cc3ccccc3[nH]c2=O)N1 chembl_34, spark 4.0 4.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YQUQFHDLOQSEDL-UHFFFAOYSA-N Cc1ccc2[nH]c(=O)c(C3NC(=S)NC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YSJQKLQYGKDSLO-UHFFFAOYSA-N Nc1nnc(-c2ccccc2)c2c(-c3ccccc3)n(-c3ccccc3)nc12 chembl_34 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QSDCZVYSKWLJNQ-UHFFFAOYSA-N N#Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 chembl_34 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +NYQGRRYTJIZSCD-UHFFFAOYSA-N O=C(c1ccccc1)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 chembl_34 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UEHURQNSYWSSCV-UHFFFAOYSA-N NS(=O)(=O)NC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OKDKTIRYVZNQQM-UHFFFAOYSA-N O=c1onc(-c2ccccc2)c2c(-c3ccccc3)n(-c3ccccc3)nc12 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XAPNKXIRQFHCHN-QGOAFFKASA-N O=C1NC(c2c[nH]c3ccc(O)cc23)=C/C1=C1\C(=O)Nc2ccccc21 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BBCPXCJOMTXTMA-UHFFFAOYSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)Cc5cccc([N+](=O)[O-])c5)c(=S)n4N)cn1c23 chembl_34 6.0 7.0 gram-negative +CDVIHKKUUXDOJE-UHFFFAOYSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)c5ccccc5O)c(=S)n4N)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VXHVDQSELSFNBO-UHFFFAOYSA-N CC(=O)CCn1nc(-c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)n(N)c1=S chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FECLVBOEJWWJHZ-UHFFFAOYSA-N CC(=O)CCn1nc(-c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)oc1=S chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KQBLMBXAUJVVQL-UHFFFAOYSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)c5ccc(N)cc5)c(=S)o4)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FOWVCWCIXBZRFZ-UHFFFAOYSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nn(CCC(=O)c5ccccc5)c(=S)o4)cn1c23 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SLTKPBIMQLHAHH-UVHMKAGCSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/c4ccccc4)cn1c23 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZVUPVMCOQZNPBM-KKMKTNMSSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/c4cccc([N+](=O)[O-])c4)cn1c23 chembl_34 7.0 6.0 gram-positive +XECJTZCQCALEON-UHFFFAOYSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NNC=O)cn1c23 chembl_34 7.0 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +USGYZDXGGWJJNJ-KKMKTNMSSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/c4ccccc4O)cn1c23 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +GFVWIWRFRFLQOU-XODNFHPESA-N COc1ccc(/C=N/NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +WHUSPOAYVQCKEZ-KVSWJAHQSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N/N=C/c4ccccc4Cl)cn1c23 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +UTOPWMOLSKOLTQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O chembl_34 4.0 ['Hydroxy fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +XZOFKZNSGNSMMC-WCTVFOPTSA-N COc1ccc(C2C/C(=N/OCc3ccccc3)C(C)C(c3ccc(OC)cc3)N2C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NCQPDJJCFQMSAY-UHFFFAOYSA-N COc1ccc(C2CC(=NOCc3ccccc3)CC(c3ccc(OC)cc3)N2C)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MYJGQDAWAPCJPW-WCTVFOPTSA-N Cc1ccc(C2C/C(=N/OCc3ccccc3)C(C)C(c3ccc(C)cc3)N2C)cc1 chembl_34 4.0 4.0 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +NXHDXUURYXNKSR-UHFFFAOYSA-N Cc1ccc(C2CC(=NOCc3ccccc3)CC(c3ccc(C)cc3)N2C)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZTLHXUDJSPPJNQ-OLFWJLLRSA-N CC1/C(=N\OCc2ccccc2)CC(c2ccc(Cl)cc2)N(C)C1c1ccc(Cl)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +XRYQJPXCHKBFLG-UHFFFAOYSA-N CN1C(c2ccc(Cl)cc2)CC(=NOCc2ccccc2)CC1c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +XRUMADXUPTWFSN-FVDSYPCUSA-N CCC1/C(=N\OCc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 4.0 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +KCMBZZIDKUGKLJ-PNHLSOANSA-N CC1/C(=N\OCc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KZNKAMDCACYYRB-GNVQSUKOSA-N CC(C)C1/C(=N\OCc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VUCFRUBUXMGNIA-UHFFFAOYSA-N CN1C(c2ccccc2)CC(=NOCc2ccccc2)CC1c1ccccc1 chembl_34 4.0 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +PNCOLESFFLNBFJ-UHFFFAOYSA-N C=CCOc1c(OC)cccc1-c1cc(=O)c2cccc(CC=C)c2o1 chembl_34 3.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XVTNZBDQESNSOR-ZRDIBKRKSA-N C=CCOc1ccc(/C=C/C(=O)c2cccc(CC=C)c2O)cc1OC chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WPQYVVMJTVYDGT-BUHFOSPRSA-N C=CCOc1c(/C=C/C(=O)c2cccc(CC=C)c2O)cccc1OC chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KOHNELFROZMSFI-UHFFFAOYSA-N CC1C(=O)C(C)C(c2ccco2)NC1c1ccco1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +IALPRRALBJTNPN-UHFFFAOYSA-N CCC1C(=O)CC(c2ccco2)NC1c1ccco1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +NIAYOWAAXMIBDR-UHFFFAOYSA-N CC1C(=O)CC(c2ccco2)NC1c1ccco1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 chembl_34 4.5 5.0 5.0 fungi +GFLSUBVTMBCASH-UHFFFAOYSA-N CC1C(=NO)C(C)C(c2ccco2)NC1c1ccco1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RJPIWROLZXALRW-BOPFTXTBSA-N CCC1/C(=N\O)CC(c2ccco2)NC1c1ccco1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QDWKJWZJSSEORS-YBEGLDIGSA-N CC1/C(=N\O)CC(c2ccco2)NC1c1ccco1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DJJVQCGLMLNPSW-UHFFFAOYSA-N CC1C(=O)C(C)C(c2ccco2)NC1c1ccco1 chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +RGNPXEMHSDVXIB-UHFFFAOYSA-N CCC1C(=O)CC(c2ccco2)NC1c1ccco1 chembl_34 4.5 5.0 4.0 [] [] [] gram-negative +ODBXCYFSKSAVDY-UHFFFAOYSA-N CC1C(=O)CC(c2ccco2)NC1c1ccco1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WIPBIUJACQKSKE-ZDNCSJAVSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5ccc(Cl)cc5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +QXCRQBPTPUPMSN-IVQJCJPDSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCCCC4C)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.5 3.0 [] [] ['Alkaloids'] gram-positive +NPJAUZBKKKFYHB-CXPAJFSZSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)c5cc(Cl)ccc54)C(C)C3)c(F)c21 chembl_34 7.5 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HDJUMCOZKYEHMY-MBLPBCRHSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 6.5 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KKIOSURQDPKILF-RGINJTCGSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(C(=O)c5ccc(F)cc5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +BZQAGMFANWMRRV-UHFFFAOYSA-N Cc1cc(C2=NN(c3ccccc3)C(c3ccco3)C2)ccc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BDPSDLDCBLWPFT-UHFFFAOYSA-N Cc1cc(C2=NN(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2)ccc1O chembl_34 6.0 acid-fast +DYWAUYKIMALMKL-UHFFFAOYSA-N Cc1cc(C2=NN(c3ccccc3)C(c3c(Cl)cccc3Cl)C2)ccc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ODZKIMLAULGGSH-UHFFFAOYSA-N Cc1cc(C2=NN(c3ccccc3)C(c3ccccc3Cl)C2)ccc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XKIBMXKGXXFPKV-UHFFFAOYSA-N Cc1cc(C2=NN(c3ccccc3)C(c3ccc(F)cc3)C2)ccc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JJNNOPDFWXYFNY-UHFFFAOYSA-N COc1cc(C2CC(c3ccc(O)c(C)c3)=NN2c2ccccc2)cc(OC)c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FEXDPVHGPCASDW-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(O)c(C)c3)=NN2c2ccccc2)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CAMZPCWDOVEGOP-UHFFFAOYSA-N Cc1cc(C2=NN(c3ccccc3)C(c3ccccc3)C2)ccc1O chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +OPOARLQPGLZQDU-UHFFFAOYSA-N Cc1cc(C2=NN(c3ccccc3)C(c3ccc(N(C)C)cc3)C2)ccc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LUEXRQCSMOTYKM-UHFFFAOYSA-N Cc1cc(C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)ccc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JYDDUAAVNROIFL-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(O)c(C)c3)=NN2c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FTCSKDYYNCPRRG-LZYBPNLTSA-N O=C(N/N=C/c1ccc(F)cc1)c1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KVKLWTWNUONLSR-LZYBPNLTSA-N O=C(N/N=C/c1ccc(Br)cc1)c1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LMCSFIMMOQFXSU-LZYBPNLTSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZRIRZMAODYRVCQ-ZREQDNEKSA-N COc1cccc(N2CCN(CN3C(=O)/C(=N\c4ncc(Cc5cc(OC)c(OC)c(OC)c5)c(N)n4)c4cc(Cl)ccc43)CC2)c1 chembl_34 3.5 3.0 [] [] ['Alkaloids'] gram-positive +GQVHCPYUZTZNGW-LSWMGQQCSA-N CCCCN(CCCC)CN1C(=O)/C(=N\c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)c2cc(Cl)ccc21 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +HWVJFKSXLQBREC-FSUXQIQLSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5ccccn5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +LKFDGIBYNQGNON-TZHWMEPESA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(C)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +WZCFKRYBZAQZAB-ZDNCSJAVSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5cccc(Cl)c5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +BPVKAPSAYKXYCG-SXBRIOAWSA-N CCN(CC)CN1C(=O)/C(=N\c2ncc(Cc3cc(OC)c(OC)c(OC)c3)c(N)n2)c2cc(Cl)ccc21 chembl_34 3.0 3.5 [] [] ['Alkaloids'] gram-negative +NNXVXPDHXUMGRF-AZOIZXLMSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN(Cc4ccccc4)Cc4ccccc4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +FDXFELRGDQLNHU-IVQJCJPDSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCC(C)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +FLYPQZBUDJSMFZ-ZDNCSJAVSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5ccc(F)cc5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +LFGDOHGTYALFBL-ZREQDNEKSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(Cc5ccccc5)CC4)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +PHZXDBOQTKQNGJ-UHFFFAOYSA-N CC(C)CCCC(C)CCNCCNC12CC3CC(CC(C3)C1)C2.Cl chembl_34 5.0 4.5 5.0 [] [] [] fungi +YTHYHDUXZQCGQB-CWSPIBBISA-N CC(C)=CCC/C(C)=C/CNCCNC12CC3CC(CC(C3)C1)C2.Cl chembl_34 4.0 3.0 4.0 [] [] ['Terpenoids'] fungi +UJTDRVKWOZMTDS-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCNCCNC1C2CC3CC(C2)CC1C3.Cl chembl_34 5.0 5.0 5.0 [] [] ['Terpenoids'] fungi +JYORTMORAOGYOS-HBTONSTMSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl chembl_34 5.0 5.0 5.0 [] [] ['Terpenoids'] fungi +YOSHOBYJJKJAAE-UHFFFAOYSA-N CC(C)CCCC(C)CCNCCNC1C2CC3CC(C2)CC1C3.Cl chembl_34 5.0 4.5 5.0 [] [] ['Terpenoids'] fungi +RZHMMKGXUDVQCD-VYYXIRCESA-N CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3.Cl chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +LIOSFWFIXDBVPW-GYHSTGKTSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5F)CC4C)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 8.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +YHQDZJICGQWFHK-UHFFFAOYSA-N O=[N+]([O-])c1cc[n+]([O-])c2ccccc12 chembl_34 3.5 gram-positive +KXTAJKGHSMHAJW-UHFFFAOYSA-N CNc1ccc(-c2nc3ccccc3o2)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +AONYSDWJNLNHHQ-UHFFFAOYSA-N Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 chembl_34 3.0 [] [] [] gram-positive +UUCVQIQOMQYYQD-UHFFFAOYSA-N Clc1ccc2oc(Cc3ccc(Br)cc3)nc2c1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RDXUQKWELWFAQB-UHFFFAOYSA-N CCc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Br)cc4)ccc3o2)cc1 chembl_34 3.0 [] [] [] gram-positive +AZCHGUYGRTVTGQ-UHFFFAOYSA-N O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(F)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KEVNMPJCTGLORO-UHFFFAOYSA-N Clc1ccc2[nH]c(CC3CCCCC3)nc2c1 chembl_34 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AMNTWRAMQCZJPH-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccc3Cl)oc2c1 chembl_34 4.0 [] [] [] gram-positive +ZFFAPBJFBMXOCS-UHFFFAOYSA-N Cc1ccc2nc(COc3ccccc3)oc2c1 chembl_34 3.0 [] [] [] gram-positive +OIOYCMYWHIMYNV-UHFFFAOYSA-N Clc1ccc(OCc2nc3cc(Cl)ccc3o2)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KIKSNMMOIQDNBM-UHFFFAOYSA-N Cc1ccc2[nH]c(Cc3ccc(Br)cc3)nc2c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +GYSYRVJSEWBENX-UHFFFAOYSA-N Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 chembl_34 3.0 [] [] [] gram-positive +QYRVXVGUHOHDFY-UHFFFAOYSA-N CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3o2)cc1 chembl_34 3.0 gram-positive +FFSVFNKSYGTOOG-UHFFFAOYSA-N O=[N+]([O-])c1cc2oc(C3CCCCC3)nc2cc1Cl chembl_34 3.0 gram-positive +ORVCQTSBQQLBLZ-GZTJUZNOSA-N Cc1c(/N=C/c2ccco2)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XWIFJZBWNRFBES-UDWIEESQSA-N Cc1c(/N=C/c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DUFMMDXSTAJOPL-XDHOZWIPSA-N Cc1c(/N=C/c2ccccc2O)c(=O)n(-c2ccccc2)n1C chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VEAOGAURSNZRSX-UHFFFAOYSA-N CCS(=O)(=O)c1nnc(-c2cc(C)nc3ccccc23)o1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KBUXHISDKABVPN-UHFFFAOYSA-N Cc1cc(-c2nnc(S(C)(=O)=O)o2)c2ccccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LKUQOYBLNDGFRQ-UHFFFAOYSA-N CSc1nnc(-c2cc(C)nc3ccccc23)o1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KALPZBIJEKOVTC-UHFFFAOYSA-N Cc1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)c2ccccc2n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +APVQMTLUWYLVEL-UHFFFAOYSA-N O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2)s1)c1ccnc2ccccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CQMWHPQCBIFRAG-UHFFFAOYSA-N CCS(=O)(=O)c1nnc(NC(=O)c2ccnc3ccccc23)s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AKNOFIBDFSVONX-UHFFFAOYSA-N CCSc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HBBJXGXGECANHX-UHFFFAOYSA-N CSc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SFEVHWNSYMTSQZ-UHFFFAOYSA-N Cc1cc(-c2n[nH]c(=S)o2)c2ccccc2n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KAZHHIOJRWHSBP-UHFFFAOYSA-N O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2)s1)c1cc(-c2ccccc2)nc2ccccc12 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +KNNDOMWGVNUYFU-UHFFFAOYSA-N Cc1cc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3)s2)c2ccccc2n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AQKDEQOGDLMTEG-UHFFFAOYSA-N CCS(=O)(=O)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DOXSZBZIYUBWIJ-UHFFFAOYSA-N CS(=O)(=O)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QENDVUIVHWBMIS-UHFFFAOYSA-N O=C1OC(c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C(Br)=C1O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PYOOZLCBWNCESW-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(C)c1C1OC(=O)C(O)=C1Br chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AHAZFWOFYHSMMF-UHFFFAOYSA-N O=C1OC(c2cn(-c3ccccc3)nc2-c2ccccc2)C(Br)=C1O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DZARPTOTPPDCGP-ATVHPVEESA-N Cc1nn(-c2ccccc2)c(C)c1/C=C(\I)c1nc2ccccc2[nH]c1=O chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LUANBABFMMSKFW-UHFFFAOYSA-N O=C1OC(c2ccccc2)C(I)=C1O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FIFOPJPKWGXLKO-COLQZLLESA-N CC1/C(=N/N=C/c2ccccc2Cl)CC(Cc2ccco2)NC1Cc1ccco1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BLSNMCDLGCDVNM-UUAFLESVSA-N COc1ccc(/C=N/N=C2\CC(c3ccccc3)NC(c3ccccc3)C2C)cc1 chembl_34 5.0 4.5 4.5 [] [] ['Alkaloids'] gram-positive +PTEMWXZBKWKZKV-RBKAGDAXSA-N C/C(=N\N=C1/CC(c2ccccc2)NC(c2ccccc2)C1C)c1ccccc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JDHQHTPTHOGYCV-CUTDKUKZSA-N CC1/C(=N/N=C/c2ccco2)CC(c2ccccc2)NC1c1ccccc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +XQUVCAXHASCBDF-JZOYLDNOSA-N CC1/C(=N/N=C/c2ccccc2O)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +BCDBRIKLZWOIIR-JZOYLDNOSA-N CC1/C(=N/N=C/c2ccccc2[N+](=O)[O-])CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 fungi +BDJHNEWIQASWSP-UTKMUYHOSA-N CC1/C(=N/N=C2\CC(c3ccccc3)NC(c3ccccc3)C2C)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ROWPTWHBXZUGDB-LICLKQGHSA-N CC1/C(=N/N)CC(c2ccco2)NC1c1ccco1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +WMICHCVBIKKMHS-LTGZKZEYSA-N CC1/C(=N/N)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +ZBCVQQXIRKHYLH-UHFFFAOYSA-N Cc1ccc(C2C(C)C(=O)C(C)C(c3ccc(C)cc3)N2C(=O)CCl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IUCTXIDXIIZNOQ-UHFFFAOYSA-N Cc1ccc(C2CC(=O)C(C)C(c3ccc(C)cc3)N2C(=O)CCl)cc1 chembl_34 4.5 4.0 5.0 [] [] [] fungi +BBZZNMYUAVPSEI-UHFFFAOYSA-N COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2C(=O)CCl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RVOFQNDTDSJKSG-UHFFFAOYSA-N COc1ccc(C2CC(=O)C(C)C(c3ccc(OC)cc3)N2C(=O)CCl)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WAYLNDLLDJXKOC-UHFFFAOYSA-N CC1C(=O)C(C)C(c2ccc(Cl)cc2)N(C(=O)CCl)C1c1ccc(Cl)cc1 chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +NBOZASNOGSEHMN-UHFFFAOYSA-N CCC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CCl)C1c1ccc(Cl)cc1 chembl_34 5.0 4.0 4.0 [] [] [] gram-positive +VVZGLJDDTMRIBU-UHFFFAOYSA-N CC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CCl)C1c1ccc(Cl)cc1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +WPSDPHFTZGWJHI-UHFFFAOYSA-N CC1C(=O)CC(c2ccccc2)N(C(=O)CCl)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SQYPYZUIDTZWHO-UHFFFAOYSA-N O=C1CC(c2ccccc2)N(C(=O)CCl)C(c2ccccc2)C1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VMVFRSFCWUVWNY-UHFFFAOYSA-N CC(C)C1C(=O)CC(c2ccccc2)N(C(=O)CCl)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +JJTAZFOSMOIKGU-ORIPQNMZSA-N CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AZLNCKDZIKWRQW-BYCLXTJYSA-N CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AWORGDXESRFWQT-SJCQXOIGSA-N CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GPUARIBUZNJHSO-BYCLXTJYSA-N CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RVTCSOVXZLPIMK-ORIPQNMZSA-N CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WZYRQDAHUNKPPY-SJCQXOIGSA-N CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RUNPDDMAKQPOIN-ORIPQNMZSA-N CC1=NN(c2cccc(Cl)c2)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CCDIXIVNIVLBFQ-ORIPQNMZSA-N CC1=NN(c2ccccc2Cl)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HVDYLXKXAAZPSH-SJCQXOIGSA-N CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZMDIWHOQYWYTCU-ORIPQNMZSA-N CC1=NN(c2ccc(C)cc2)C(=O)C1/N=N/c1n[nH]c2nc3cc4ccccc4cc3cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AHXNJIGEQAEXKZ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LEBSHPPQRYYTOU-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KOXOIIRXFUOTEB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +JPAXMYJRRRYMLW-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NKCIBRRLEZSKTC-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2c(Cl)cccc2C(F)(F)F)cc1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GGRNFOYPERWTCJ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2c(C)cccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VEMGOFHYTBUIGN-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2c(F)cccc2C(F)(F)F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VXQQIFIVLPBHQM-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2c(C)cccc2F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CLUFFDACKNPGPF-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccccc2OC(F)(F)F)cc1 chembl_34 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +MYDRFYUMFFEPQM-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +DXBZTQHJPQIZCW-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccccc2Cl)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +HUYKIYCVRNPZMA-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccccc2F)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JQOVRLPIDZPKGH-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +HINDIXMXYCPMFZ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +YYPRJGUBFYGINS-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SSHKLKCXHFAMFJ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2c(F)cccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FHVBGHMHRLNPJA-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SAJABBMRZSOQBV-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2ccc(OC)cc2)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +MQRLCPKUEGMNBD-LCYFTJDESA-N O=C1NC(NNC(=O)c2ccncc2)=N/C1=C\c1cccc(Cl)c1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DORWVVXPICZUIT-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2ccncc2)cc1O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AYCNQDCXBDEDMA-UHFFFAOYSA-N COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccncc2)cc1O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UESKQQRJTYTMNI-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccccn2)CC1c1ccccc1Cl chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UXMWMOKSCFBUEN-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccccn2)CC1c1cccc(Cl)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YAGXLYSVFGSADG-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccccn2)CC1c1ccc(Cl)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XPATUSNQYPUKRF-UHFFFAOYSA-N Cc1ccccc1C1CC(c2ccccn2)=NN1C(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HYJXDEHRSZMDTM-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccccn2)CC1c1ccccc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LWHPBFAMHCCREB-OGGJSKIZSA-N C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCc1ccc(O)c(O)c1)C(CCC(=O)NCCc1ccc(O)c(O)c1)=C4C)c(C)c3C=C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FEDYMSUPMFCVOD-KHCGGZCZSA-N C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +COQLOMNKAMYJIP-UHFFFAOYSA-N CCOC(=O)CSc1nnc2oc3c(Cl)cc(Cl)cc3n12 chembl_34 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LUTUKSMSIDEQRU-UHFFFAOYSA-N S=c1[nH]nc2oc3c(Cl)cc(Cl)cc3n12 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +MSZMZTZSFPXXAC-UHFFFAOYSA-N Sc1nc2cc(Cl)cc(Cl)c2o1 chembl_34 5.0 6.0 [] [] [] gram-negative +DBFYPNBJOYPFMS-UHFFFAOYSA-N NNc1nc2cc(Cl)cc(Cl)c2o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HVSMNCJVFGDCGS-UHFFFAOYSA-N CCOC(=O)CSc1nc2cc(Cl)cc(Cl)c2o1 chembl_34 5.5 5.0 [] [] [] gram-positive +GYEDTWAQEUVHSS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(NCn2nc3oc4c(Cl)cc(Cl)cc4n3c2=S)cc1 chembl_34 5.5 5.5 gram-positive +JMZXONZXMMRWAZ-UHFFFAOYSA-N N=C(N)c1ccc(-c2ccc(-c3cccs3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +CMKBZDXJURFSGJ-UHFFFAOYSA-N N=C(N)c1ccc(-c2ccc(-c3cccs3)o2)nc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FUHIHDHPHBAGCG-UHFFFAOYSA-N N=C(N)c1ccc(-c2ccc(-c3cccs3)s2)nc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ARXYEMXDDFWBIM-UHFFFAOYSA-N N=C(N)c1ccc(-c2ccc(-c3cccs3)s2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +PMZSCKMLQPLUNU-UHFFFAOYSA-N N=C(N)c1ccc(-c2ccc(-c3ccco3)o2)nc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QVXIOHAOIPVCMZ-UHFFFAOYSA-N N=C(N)c1ccc(-c2ccc(-c3ccco3)o2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +HWGBAGXMOYHIJA-UHFFFAOYSA-N N#Cc1ccc(-c2ccc(-c3cccs3)o2)cc1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +VJTKGCHAYMQTIL-UHFFFAOYSA-N N#Cc1ccc(-c2ccc(-c3cccs3)o2)nc1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZTWVANWGNYBAJS-UHFFFAOYSA-N N#Cc1ccc(-c2ccc(-c3cccs3)s2)nc1 chembl_34 5.0 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BJELKYGNAJIRAK-UHFFFAOYSA-N N#Cc1ccc(-c2ccc(-c3cccs3)s2)cc1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZCYYAFAVHUFYBO-UHFFFAOYSA-N N#Cc1ccc(-c2ccc(-c3ccco3)o2)nc1 chembl_34 5.5 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +GUHBTZWQXNFNFU-UHFFFAOYSA-N N#Cc1ccc(-c2ccc(-c3ccco3)o2)cc1 chembl_34 6.0 5.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +JSPKZVGBZFXQBE-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2c2nc3c(cc12)CCc1ccccc1-3 chembl_34 5.0 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YIPZRMFCWJMRCW-UHFFFAOYSA-N Cc1cccc2c1oc(=O)c1cc3c(nc12)-c1ccccc1CC3 chembl_34 5.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XLBKODSFFBSRDK-UHFFFAOYSA-N Cc1ccc2oc(=O)c3cc4c(nc3c2c1)-c1ccccc1CC4 chembl_34 4.5 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +PXMCHHMBWGJNFW-UHFFFAOYSA-N O=c1oc2ccccc2c2nc3c(cc12)CCc1ccccc1-3 chembl_34 5.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GWYJXNTUQUDXTQ-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2c2nc3c(cc12)CCCC3 chembl_34 5.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GNPYMAZZTKOIAG-UHFFFAOYSA-N Cc1cccc2c1oc(=O)c1cc3c(nc12)CCCC3 chembl_34 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YMMIJLOZCVOKKL-UHFFFAOYSA-N O=c1oc2ccccc2c2nc3c(cc12)CCCC3 chembl_34 4.5 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +UHFPCOUDZKHNFN-UHFFFAOYSA-N O=c1oc2ccc(Cl)cc2c2nc3c(cc12)CCC3 chembl_34 5.0 4.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UUBBLSFSAPVBKH-UHFFFAOYSA-N Cc1cccc2c1oc(=O)c1cc3c(nc12)CCC3 chembl_34 5.0 4.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MYGMGWWHBATQAA-UHFFFAOYSA-N Cc1ccc2oc(=O)c3cc4c(nc3c2c1)CCC4 chembl_34 4.0 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VAPADQYBANFREN-UHFFFAOYSA-N Cc1ccc2oc(=O)c3cc4c(nc3c2c1)CCCC4 chembl_34 4.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PWZUCZLKBNJKBG-UHFFFAOYSA-N O=c1oc2ccccc2c2nc3c(cc12)CCC3 chembl_34 4.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OHILTJIKJPVBGV-UHFFFAOYSA-N C=CCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +QAFSMHRWVCSHSK-UHFFFAOYSA-N Clc1ccc(C(COCc2cccs2)Cn2cncn2)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ORSWHLUBHWVHHX-UHFFFAOYSA-N Clc1ccc(C(COCc2ccc(OCc3cccc(OCc4ccccc4)c3)cc2)Cn2cncn2)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ROFBUOPSHLHPOO-UHFFFAOYSA-N Clc1ccc(C(COCc2ccc(OCc3ccccc3)cc2)Cn2cncn2)c(Cl)c1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +TWWPPPCAVPBBNF-UHFFFAOYSA-N Clc1ccc(C(COCc2cccc(Oc3ccccc3)c2)Cn2cncn2)c(Cl)c1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +LJFNWFWCIGTAOY-UHFFFAOYSA-N Clc1ccc(C(COCc2ccc(-c3ccccc3)cc2)Cn2cncn2)c(Cl)c1 chembl_34 5.0 [] [] [] fungi +SXCYTHAYFJSRTD-UHFFFAOYSA-N Clc1ccc(C(COCc2ccc3ccccc3c2)Cn2cncn2)c(Cl)c1 chembl_34 4.0 [] [] [] fungi +JSRPZTUCLKXPJV-UHFFFAOYSA-N Clc1ccc(COCC(Cn2cncn2)c2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 5.0 [] [] [] fungi +VVYQCVTVDSRGKM-UHFFFAOYSA-N CC(C)(C)c1ccc(COCC(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JYGCRMQRSPALNB-UHFFFAOYSA-N COc1ccc(COCC(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OTOZWSQNSIFZJW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(COCC(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 4.5 fungi +DCOOUSWVFMERRI-HNNXBMFYSA-N Clc1ccc([C@H](COCc2ccccc2)Cn2cncn2)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DCOOUSWVFMERRI-OAHLLOKOSA-N Clc1ccc([C@@H](COCc2ccccc2)Cn2cncn2)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DCOOUSWVFMERRI-UHFFFAOYSA-N Clc1ccc(C(COCc2ccccc2)Cn2cncn2)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PSCXFXNEYIHJST-QPJJXVBHSA-N O=C(O)C/C=C/c1ccccc1 chembl_34 6.0 6.0 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +AGJUUQSLGVCRQA-SWOUQTJZSA-N CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)[C@H](O)[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O chembl_34 4.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +KHOLGGKSBXYXKF-OFQRWUPVSA-N CC1(C)CCC[C@]2(C)[C@@H](CC=O)C(C=O)=CC[C@@H]12 chembl_34 4.0 4.0 4.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +NOTUMAFJLQEUEE-DUVNUKRYSA-N C=C1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O chembl_34 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +GCIBWNXPVPSROH-UHFFFAOYSA-N CCCCC1CCC2=C(CC(C(O)CCCC)C3=C1C(=O)OC3=O)C(=O)OC2=O chembl_34 6.0 ['Nonadrides'] ['Cyclic polyketides'] ['Polyketides'] fungi +BIXZHMJUSMUDOQ-UHFFFAOYSA-N Nc1c(Cl)cc([N+](=O)[O-])cc1Cl chembl_34 5.0 fungi +OCKSYACEUYNCBS-UHFFFAOYSA-N CC1=C(C)C(=O)N(c2ccc(F)c(F)c2F)C1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +WIJUUEYIOBKYBJ-UHFFFAOYSA-N CC1=C(C)C(=O)N(c2nc3ccccc3[nH]2)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +UYOPUCGRFXKTDP-UHFFFAOYSA-N CC1=C(C)C(=O)N(c2cccc([N+](=O)[O-])c2C)C1=O chembl_34 5.0 fungi +APDHLESCAVRSHH-UHFFFAOYSA-N CC1=C(C)C(=O)N(c2cc(Cl)cc(Cl)c2)C1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +DVYMLDZJLCAVJJ-UHFFFAOYSA-N CC1=C(C)C(=O)N(c2ccc(Cl)cc2)C1=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZIENPGZGXSDBIH-UHFFFAOYSA-N CC1=C(C)C(=O)N(c2ccc(C)cc2)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +HYEFSQVPFYQDCW-UHFFFAOYSA-N CC1=C(C)C(=O)N(C2CCCCC2)C1=O chembl_34 5.0 [] [] [] fungi +KJWXQRQQRBWLDH-UHFFFAOYSA-N CCCCCCCCCCCCN1C(=O)C(C)=C(C)C1=O chembl_34 4.0 [] [] [] fungi +SYUDZVMBTHMMTA-UHFFFAOYSA-N CCCCCCCCN1C(=O)C(C)=C(C)C1=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +KMCQUOYVMDFZLE-UHFFFAOYSA-N CCCCCCN1C(=O)C(C)=C(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +RLTWDVOCJCCGCQ-UHFFFAOYSA-N CCCCCN1C(=O)C(C)=C(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +OQVXZSCGYNCHEX-UHFFFAOYSA-N CC1=C(C)C(=O)N(CC(C)C)C1=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +QWSRARTUANJAIV-UHFFFAOYSA-N CCCCN1C(=O)C(C)=C(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +CVEXHGOACCVXND-UHFFFAOYSA-N CC1=C(CNc2cc(Cl)cc(Cl)c2)C(=O)OC1=O chembl_34 4.0 [] [] [] fungi +UGBQFJBACDBWPQ-UHFFFAOYSA-N CC1=C(COC(=O)c2ccccc2)C(=O)OC1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VNDDGZWITDJDAC-UHFFFAOYSA-N CC(=O)OCC1=C(C)C(=O)OC1=O chembl_34 5.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] fungi +XNLXHWJORBOFTN-UHFFFAOYSA-N CCCCCCCCCCC1=C(C)C(=O)OC1=O chembl_34 6.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] fungi +SAYHBWSPMUSNEJ-UHFFFAOYSA-N CCCCCCC1=C(C)C(=O)OC1=O chembl_34 5.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] fungi +GCQOSEKSWKUYAU-UHFFFAOYSA-N CCCCCC1=C(C)C(=O)OC1=O chembl_34 5.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] fungi +YYKCBSMIPLOYJP-UHFFFAOYSA-N CCCC1=C(C)C(=O)OC1=O chembl_34 5.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] fungi +AXFDZFNHWXMGNU-UHFFFAOYSA-N O=C1OC(=O)C(CBr)=C1CBr chembl_34 4.0 [] [] ['Polyketides'] fungi +FWBJLYXRIRBVQG-UHFFFAOYSA-N CC1=C(CCC(=O)O)C(=O)OC1=O chembl_34 4.0 [] [] ['Polyketides'] fungi +JGGWJWXBHWDCNQ-UHFFFAOYSA-N CCOC(=O)C(CC1=C(C)C(=O)OC1=O)C(=O)OCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +AVTAKKPVKDWUEY-UHFFFAOYSA-N CC1=C(CBr)C(=O)OC1=O chembl_34 5.0 [] [] ['Polyketides'] fungi +MFGALGYVFGDXIX-UHFFFAOYSA-N CC1=C(C)C(=O)OC1=O chembl_34 6.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] fungi +AGULWIQIYWWFBJ-UHFFFAOYSA-N O=C1OC(=O)C(Cl)=C1Cl chembl_34 4.0 [] [] [] fungi +OUJCFCNZIUTYBH-UHFFFAOYSA-N O=C1OC(=O)C(c2ccccc2)=C1c1ccccc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] fungi +QZYCWJVSPFQUQC-UHFFFAOYSA-N O=C1C=C(c2ccccc2)C(=O)O1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] fungi +YPRMWCKXOZFJGF-UHFFFAOYSA-N O=C1C=C(Br)C(=O)O1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ULSOWUBMELTORB-UHFFFAOYSA-N O=C1OC(=O)c2cc(Cl)c(Cl)cc21 chembl_34 3.0 [] [] [] fungi +BJDDKZDZTHIIJB-UHFFFAOYSA-N O=C1OC(=O)c2c(F)c(F)c(F)c(F)c21 chembl_34 3.0 [] [] [] fungi +AVLRPSLTCCWJKC-UHFFFAOYSA-N O=C1OC(=O)c2c(F)ccc(F)c21 chembl_34 4.0 [] [] [] fungi +WWJAZKZLSDRAIV-UHFFFAOYSA-N O=C1OC(=O)c2c(F)cccc21 chembl_34 3.0 [] [] [] fungi +FPYJFEHAWHCUMM-UHFFFAOYSA-N O=C1C=CC(=O)O1 chembl_34 4.0 [] [] [] fungi +WQWLWMHHMQYNIE-UHFFFAOYSA-N c1ccc2[nH]c(-c3ccnc4ccccc34)nc2c1 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WKEWHSLZDDZONF-UHFFFAOYSA-N CC(C)c1ccc(O)c(=O)cc1 chembl_34 5.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +ZXPADFNEYYDQFL-UHFFFAOYSA-N C=C(C)c1cccc(=O)c(O)c1 chembl_34 5.0 ['Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +ZOTBXTZVPHCKPN-ZPHPHTNESA-N CO/N=C(\C(=O)OC)c1ccccc1COc1ccccc1C chembl_34 6.0 [] [] [] fungi +IGUYEXXAGBDLLX-UHFFFAOYSA-N CCOC(=O)C1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O chembl_34 6.0 [] [] [] fungi +LQDARGUHUSPFNL-UHFFFAOYSA-N FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] fungi +YNFBMDWHEHETJW-UHFFFAOYSA-N c1ccc(-c2nc3ccccc3[nH]2)nc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HFYFOFMVURXVSD-UHFFFAOYSA-N Cc1ccc2nc(-c3ccccn3)[nH]c2c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AIASBFLKLNIZOK-UHFFFAOYSA-N Clc1ccc2nc(-c3ccccn3)[nH]c2c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VRZGTMSSHMHGPC-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1 chembl_34 4.0 4.5 4.0 gram-negative +XSJAMRUTJCSRNB-UHFFFAOYSA-N c1ccc2nc(-c3nc4ccccc4[nH]3)ccc2c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UYWWLYCGNNCLKE-UHFFFAOYSA-N c1ccc2[nH]c(-c3ccncc3)nc2c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CRFYLQMIDWBKRT-LPYMAVHISA-N COC(=O)NCc1cc(/C(C)=N/OCc2cccc(C)n2)ccc1Cl chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IUTFNOOGPQDULV-VOTSOKGWSA-N CCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C chembl_34 5.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XICKFFMQHHMRFO-CMDGGOBGSA-N CCCCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CTXODMXPYHKKOK-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)ns2)cc1 chembl_34 7.0 [] [] [] fungi +YXUNUIZVIMKCBH-UHFFFAOYSA-N Clc1ccc(Oc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 6.0 [] [] [] fungi +LDOZTTQWVBSWQT-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)c1nc(-c2c(Cl)cccc2Cl)cs1 chembl_34 6.0 [] [] [] fungi +LGVQEBPCCHHONL-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)c(Cl)c1 chembl_34 7.0 [] [] [] fungi +GXFCOJDVOZNIFQ-UHFFFAOYSA-N Fc1cc(Cl)ccc1Nc1nc(-c2c(Cl)cccc2Cl)cs1 chembl_34 7.0 [] [] [] fungi +VIZALNDWMFLVAZ-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1Cl chembl_34 7.0 [] [] [] fungi +CWTFHGKITHGPEK-UHFFFAOYSA-N O=c1[nH][nH]c2c1C(c1ccccc1)CC(c1ccc(F)cc1)=C2 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WHDYQHGSCKOMDI-UHFFFAOYSA-N CN(C)c1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 6.0 [] [] [] fungi +MRGKDXSUXZKKIU-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 5.0 fungi +CBKRXFMSTSDADI-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 6.0 [] [] [] fungi +NWBZDWKEXDCCHJ-UHFFFAOYSA-N C[S+]([O-])c1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 5.0 fungi +UIOFVWBOWPHFOR-UHFFFAOYSA-N CSc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 7.0 [] [] [] fungi +IHFWUEQXULWHJE-UHFFFAOYSA-N FC(F)(F)Oc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 8.0 [] [] [] fungi +ULUOXFQFSJWPKQ-UHFFFAOYSA-N FC(F)(F)c1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 8.0 [] [] [] fungi +RIBBMEWUEYXDME-UHFFFAOYSA-N CC(C)Oc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 5.0 [] [] [] fungi +FRPXIQKXAASKQL-UHFFFAOYSA-N COc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 7.0 [] [] [] fungi +BDZNKBPXONNHFW-UHFFFAOYSA-N CC(C)c1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 7.0 [] [] [] fungi +UAMZGNUTELUAHE-UHFFFAOYSA-N CCCc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 7.0 [] [] [] fungi +BYMIPVZFCZLHGK-UHFFFAOYSA-N Cc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 7.0 [] [] [] fungi +JABVWLWNFTWRAM-UHFFFAOYSA-N Clc1cccc(Cl)c1-c1csc(Nc2ccc(I)cc2)n1 chembl_34 8.0 [] [] [] fungi +LZWZMQSVXCQLBD-UHFFFAOYSA-N Fc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 7.0 [] [] [] fungi +NDSDHTBENVQUHP-UHFFFAOYSA-N Clc1cccc(Cl)c1-c1csc(Nc2ccc(Br)cc2)n1 chembl_34 8.0 [] [] [] fungi +RGBFHQSJGPSPIC-UHFFFAOYSA-N Clc1cccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)c1 chembl_34 7.0 [] [] [] fungi +JGUDEFCWWDNHCT-UHFFFAOYSA-N Clc1cccc(Cl)c1-c1csc(Nc2ccccc2)n1 chembl_34 6.0 [] [] [] fungi +GKYOKSSHIACFOX-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3cccc4ccccc34)cs2)cc1 chembl_34 7.0 [] [] [] fungi +MNZQJXXCFJROBX-UHFFFAOYSA-N COc1ccc(Br)c(OC)c1-c1csc(Nc2ccc(Cl)cc2)n1 chembl_34 6.0 [] [] [] fungi +WENQMWPCQGANGG-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3c(Cl)cc(Cl)cc3Cl)cs2)cc1 chembl_34 7.0 [] [] [] fungi +JWEWQDLMIFYUSJ-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3cccc(Cl)c3Cl)cs2)cc1 chembl_34 6.0 [] [] [] fungi +QWPYAZUQPBGXSU-UHFFFAOYSA-N COc1cccc(OC)c1-c1csc(Nc2ccc(Cl)cc2)n1 chembl_34 8.0 [] [] [] fungi +XMIZWGKKAKFIOR-UHFFFAOYSA-N Cc1cccc(C)c1-c1csc(Nc2ccc(Cl)cc2)n1 chembl_34 7.0 [] [] [] fungi +HCIZHAPJEROEHE-UHFFFAOYSA-N Fc1cccc(F)c1-c1csc(Nc2ccc(Cl)cc2)n1 chembl_34 7.0 [] [] [] fungi +ZXBGBCVXFDJDNA-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3c(Cl)cccc3Cl)cs2)cc1 chembl_34 8.0 [] [] [] fungi +ZQFFQYCPVHPXMK-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1 chembl_34 6.0 [] [] [] fungi +WHEKBVZBYVPMPK-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3ccccc3Cl)cs2)cc1 chembl_34 7.0 [] [] [] fungi +LTNWYXWFLJAEJG-UHFFFAOYSA-N Clc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 chembl_34 6.0 [] [] [] fungi +MDYOLVRUBBJPFM-UHFFFAOYSA-N O=c1cccccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PQEKEYKFSWTAJS-UHFFFAOYSA-N CC(=O)CCCc1cccc(=O)o1 chembl_34 4.0 ['2-pyrone derivatives', 'Furans'] ['Cyclic polyketides'] ['Polyketides'] fungi +NZQAQAUWFHMVEM-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1[N+](=O)[O-] chembl_34 3.0 fungi +NIXIBVBAZGNIRD-UHFFFAOYSA-N O=c1ccc2c([N+](=O)[O-])c(O)c([N+](=O)[O-])cc2o1 chembl_34 3.0 fungi +FYTIEXBLBZJANI-UHFFFAOYSA-N O=c1ccc2cc([N+](=O)[O-])c(O)cc2o1 chembl_34 5.0 fungi +ISXXLZFMWXHVPE-UHFFFAOYSA-N CCOC(=O)COc1ccc2ccc(=O)oc2c1 chembl_34 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +LWRKLYVFSHDLMU-UHFFFAOYSA-N C=CCOc1cc(=O)oc2ccccc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SMHJTSOVVRGDEO-UHFFFAOYSA-N CC(C)=CCOc1ccc2ccc(=O)oc2c1 chembl_34 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SRARKTGXURXSHN-UHFFFAOYSA-N CC(=O)Oc1cc(=O)oc2ccccc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YJFWQQFBOFHFLX-UHFFFAOYSA-N CC(=O)Oc1ccc2oc(=O)ccc2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MGZOXZPZHVOXQB-UHFFFAOYSA-N CC(=O)Oc1ccc2ccc(=O)oc2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KWNHWLBNDYLDEC-UHFFFAOYSA-N C=CCOc1ccc2ccc(=O)oc2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ACMLKANOGIVEPB-UHFFFAOYSA-N O=C(O)c1cc2ccccc2oc1=O chembl_34 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MJKVTPMWOKAVMS-UHFFFAOYSA-N O=c1oc2ccccc2cc1O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZYGHJZDHTFUPRJ-UHFFFAOYSA-N O=c1ccc2ccccc2o1 chembl_34 5.5 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RKFAZBXYICVSKP-WAYWQWQTSA-N C/C=C\c1cc(OC)c(OC)cc1OC chembl_34 4.0 4.0 5.0 [] [] ['Polyketides'] fungi +QEJAXMORBPLKCL-UHFFFAOYSA-N CC1(C)OC2Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)cc21 chembl_34 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QEJAXMORBPLKCL-DLBZAZTESA-N CC1(C)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)cc21 chembl_34 6.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GKPNPQODFXMCGO-UHFFFAOYSA-N COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2 chembl_34 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GKPNPQODFXMCGO-IFXJQAMLSA-N COc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](O)C2 chembl_34 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BKYWAYNSDFXIPL-UHFFFAOYSA-N CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2 chembl_34 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BKYWAYNSDFXIPL-LOSJGSFVSA-N CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)[C@@H](OC(C)=O)C2 chembl_34 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PFTAWBLQPZVEMU-DZGCQCFKSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 chembl_34 6.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CXNPLSGKWMLZPZ-ZNIXKSQXSA-N CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N chembl_34 4.0 4.0 4.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +VFTGDXPPYSWBSO-GWNOIRNCSA-N COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 chembl_34 4.0 [] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +RRVZOJQBRVGMMK-HCBGRYSISA-N COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)C[C@H]3c2ccccc2)cc1 chembl_34 4.5 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DAPAQENNNINUPW-IDAMAFBJSA-N COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1 chembl_34 4.0 [] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +WMHYJLIVXJIYCQ-IKLPSFCOSA-N COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc4c(c3OC)OCO4)O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WPYMKLBDIGXBTP-UHFFFAOYSA-N O=C(O)c1ccccc1 chembl_34 3.0 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +RBMHZXMJHZIXSR-UHFFFAOYSA-N O=C(OC1CCC2CCCCC2C1)c1cc(O)c(O)c(O)c1 chembl_34 4.0 [] [] [] fungi +MSJJHLNDRMIKET-KPKJPENVSA-N CC(C)=CCC/C(C)=C/COC(=O)c1cc(O)c(O)c(O)c1 chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +YQUVCSBJEUQKSH-UHFFFAOYSA-N O=C(O)c1ccc(O)c(O)c1 chembl_34 2.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +UYEMGAFJOZZIFP-UHFFFAOYSA-N O=C(O)c1cc(O)cc(O)c1 chembl_34 2.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +MRMMGDLQIQYRDA-PWVYRXAXSA-N CCCCCCC(C)C/C(C)=C\C(C)/C=C(C)/C=C/C(O)C(C)(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1 chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +HEECQDWUNPZALD-ZBNIOBMFSA-N CCCCCCC(C)C/C(C)=C\C(/C=C(C)/C=C/C(O)C(C)(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1)CO chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +JPURUHIWNATIEH-IWBVTJPSSA-N CCCCCCC(C)CC(C)CC(CO)CC(C)CCC(O)C(C)(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +NCRGTEKINLKOIB-DTTFUKMVSA-N CCCCCCC(C)C/C(C)=C\C(CO)CC(C)CCC(O)C(C)(C)c1cc(O)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +YZTWXHSWFLKSLQ-MPFYGWOGSA-N CCCCCCC(C)C/C(C)=C\C(/C=C(C)/C=C/C(O)C(C)(C)c1cc(OC)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1)CO chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +HJEZFVLKJYFNQW-KUYNGSBYSA-N COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)O)CC3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 chembl_34 5.0 5.0 ['Aminoglycosides', 'Anthracyclines'] ['Aminosugars and aminoglycosides', 'Polycyclic aromatic polyketides'] ['Carbohydrates', 'Polyketides'] fungi +LIGQIKWAURBLAJ-UHFFFAOYSA-N C=C(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] [] fungi +KPPBDKJNTNUFHY-UHFFFAOYSA-N N#CCCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +YTOUEXOZRHTILO-UHFFFAOYSA-N Clc1ccc(C(COCCCc2ccccc2)Cn2cncn2)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SOPXJUQZJPVOCG-QPJJXVBHSA-N Clc1ccc(C(COC/C=C/c2ccccc2)Cn2cncn2)c(Cl)c1 chembl_34 4.5 [] [] [] fungi +AJCYBCLULNUJKZ-UHFFFAOYSA-N CC(C)=CCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +WESFRWSNWZGRQB-UHFFFAOYSA-N C=C(C)COCC(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +OHILTJIKJPVBGV-NSHDSACASA-N C=CCOC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +OHILTJIKJPVBGV-LLVKDONJSA-N C=CCOC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 4.5 [] [] ['Alkaloids'] fungi +IJFXRHURBJZNAO-UHFFFAOYSA-N O=C(O)c1cccc(O)c1 chembl_34 2.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +NFBYZSYLZUMCFV-VZDZUNMMSA-N C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 3.0 3.0 ['Farnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +FJLUJBDSFBGOPL-CJGCKEBXSA-N C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 3.0 3.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] fungi +BOGJTFPGODXYAG-UPIICVHQSA-N COC1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C chembl_34 3.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +JQPXHZSJQFUIOM-BCTREOEMSA-N C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 3.0 3.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] fungi +BJACSFGCYREJOG-OBAOFOJISA-N COC1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C chembl_34 3.0 5.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] fungi +AKJDKTDYXQFGLE-ZCFGNOHQSA-N C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 3.0 3.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] fungi +QKQPATPXWFRSQO-VYIDYXGMSA-N COC1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C chembl_34 3.0 4.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] fungi +MFHFOWCCIUBMFM-JIQRIUMBSA-N C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 3.0 3.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] fungi +OAQWRGQBUZDMMO-WEFRZZFOSA-N CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 chembl_34 3.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +PRHKAXKZWQKOLN-FFYBEAOXSA-N C=C(CCC1(OC)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 3.0 4.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] fungi +HZRSNVGNWUDEFX-UHFFFAOYSA-N COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WFDXOXNFNRHQEC-GHRIWEEISA-N CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 chembl_34, coadd_03_01-02-2020 6.0 fungi +SLQHWTMMMMIIMN-YRNVUSSQSA-N CC(CCc1ccc(O)cc1)OC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 5.0 ['Cinnamic acids and derivatives', 'Linear diarylheptanoids'] ['Phenylpropanoids (C6-C3)', 'Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] fungi +SWAJPHCXKPCPQZ-UHFFFAOYSA-N O=C1CC(c2ccccc2)Oc2cc(O)ccc21 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +TUFYVOCKVJOUIR-UHFFFAOYSA-N CC(C)c1ccccc(=O)c1O chembl_34 4.5 5.0 ['Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +KIWUVOGUEXMXSV-UHFFFAOYSA-N O=C1CSC(=S)N1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +ZBUUHLDYMKTVLT-UHFFFAOYSA-N NN1C(=O)CSC1=S chembl_34 5.0 [] [] ['Alkaloids'] fungi +XAOOPFQVKSYDTK-UHFFFAOYSA-N O=Cc1cn(-c2nc3cc(Cl)cc(Cl)c3o2)nc1-c1ccc(Cl)c(Cl)c1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DDVZRUHUSHLVCJ-UHFFFAOYSA-N O=Cc1cn(-c2nc3cc(Cl)cc(Cl)c3o2)nc1-c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QKLGVBXRJZAZHF-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3nc4cc(Cl)cc(Cl)c4o3)cc2C=O)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +WARPYRNYUPQMNT-UHFFFAOYSA-N O=Cc1cn(-c2nc3cc(Cl)cc(Cl)c3o2)nc1-c1ccc(O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CKEUTKAJQYCNCD-UHFFFAOYSA-N COc1ccc(-c2nn(-c3nc4cc(Cl)cc(Cl)c4o3)cc2C=O)cc1 chembl_34 4.5 4.0 4.5 [] [] ['Alkaloids'] fungi +BXVORJZRSVVCMW-UHFFFAOYSA-N Cc1ccc(NC(=O)CNc2ccc(-c3nc(N4CC(C)CC(C)C4)nc(N4CC(C)CC(C)C4)n3)cc2)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +GBXVJRRBHVESPR-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc(C#N)cc4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 4.5 4.0 4.0 4.0 gram-positive +NISXVBOPQOQMET-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 4.5 4.0 4.0 4.0 gram-positive +WIIJKXDVWJUUNW-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc(I)cc4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 4.0 4.0 4.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +OXQMQRSYLXTBDR-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc(F)cc4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 5.0 5.0 4.0 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MWWQIDUHDSTNQA-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc(Br)cc4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 5.5 5.0 4.0 5.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CDTPFBYATTUIHC-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc(Cl)cc4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 4.5 4.0 4.0 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +TWFPQKPBRNDEGB-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccccc4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 4.0 4.0 4.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +MWFOXHMXPAMTNU-UHFFFAOYSA-N CC(=O)Nc1ccc2nc(NC(=O)CNc3ccc(-c4nc(N5CC(C)CC(C)C5)nc(N5CC(C)CC(C)C5)n4)cc3)sc2c1 chembl_34 4.0 4.0 5.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +GVDKWTRLQCYVTO-UHFFFAOYSA-N CCOc1ccc2nc(NC(=O)CNc3ccc(-c4nc(N5CC(C)CC(C)C5)nc(N5CC(C)CC(C)C5)n4)cc3)sc2c1 chembl_34 5.0 4.5 4.5 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SLWFBJXZKSXGKF-UHFFFAOYSA-N COc1ccc2nc(NC(=O)CNc3ccc(-c4nc(N5CC(C)CC(C)C5)nc(N5CC(C)CC(C)C5)n4)cc3)sc2c1 chembl_34 5.5 4.5 5.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MJRIEROYQLQPQE-UHFFFAOYSA-N Cc1ccc2nc(NC(=O)CNc3ccc(-c4nc(N5CC(C)CC(C)C5)nc(N5CC(C)CC(C)C5)n4)cc3)sc2c1 chembl_34 4.0 4.0 4.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +XKMMRMCFRLUVIG-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc(C#N)cc5s4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 4.5 4.5 4.0 4.0 gram-positive +ITAUOUHHUSLTMR-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 5.0 4.0 4.5 4.0 gram-positive +FSSHLGWQDVBFCR-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc(I)cc5s4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 5.0 4.0 4.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +PRXJJCDCPZKRLF-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc(F)cc5s4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 6.0 5.0 4.5 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NYFUWCLZWMLGJQ-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc(Br)cc5s4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 5.5 5.0 4.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VLDAWUVFVUZGGR-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc(Cl)cc5s4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 5.0 5.0 4.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RDGXCPBMLSJBGA-UHFFFAOYSA-N CC1CC(C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccccc5s4)cc3)nc(N3CC(C)CC(C)C3)n2)C1 chembl_34 4.0 4.0 4.0 3.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +OFZCCGXBUXKZFQ-UHFFFAOYSA-N CC(=O)Nc1ccc(NC(=O)CNc2ccc(-c3nc(N4CC(C)CC(C)C4)nc(N4CC(C)CC(C)C4)n3)cc2)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +HWIYLWQMKXRBBV-UHFFFAOYSA-N CCOc1ccc(NC(=O)CNc2ccc(-c3nc(N4CC(C)CC(C)C4)nc(N4CC(C)CC(C)C4)n3)cc2)cc1 chembl_34 4.5 5.0 5.0 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +YGMRPERUAJSQBJ-UHFFFAOYSA-N COc1ccc(NC(=O)CNc2ccc(-c3nc(N4CC(C)CC(C)C4)nc(N4CC(C)CC(C)C4)n3)cc2)cc1 chembl_34 4.5 4.0 4.5 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +VYUJZGYJGXCVSE-UHFFFAOYSA-N CC1CCC(O)(c2nnc(-c3ccccc3)[nH]2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FDMZOTDCLQNHNN-UHFFFAOYSA-N CC1CCC(O)(c2nnc(-c3ccncc3)[nH]2)CC1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LFOBEAWQJHVVJF-UHFFFAOYSA-N Cc1csc(-c2nnc(C3(O)C4CC5CC(C4)CC3C5)[nH]2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JQSRGGAYCTWDBM-UHFFFAOYSA-N OC1CCC(C(O)c2nnc(-c3ccncc3)[nH]2)CC1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZLYPKKOTHGSZPA-UHFFFAOYSA-N OC1CCC(C(O)c2nnc(-c3ccccc3)[nH]2)CC1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XXUXYHHEMLUUDB-UHFFFAOYSA-N OC(c1nnc(-c2cccnc2)[nH]1)C1CC=CCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MULCOJZSXXNKSR-UHFFFAOYSA-N OC(c1nnc(-c2ccncc2)[nH]1)C1CC=CCC1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZUFOXHZCDSGQOI-UHFFFAOYSA-N OC(c1nnc(-c2ccccc2)[nH]1)C1CC=CCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KACBNLYQQHALQP-UHFFFAOYSA-N CC1CC(C)(C)CC(O)(c2nnc(-c3cccnc3)[nH]2)C1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DOHPLGDLSMWGJL-UHFFFAOYSA-N CC1CC(C)(C)CC(O)(c2nnc(-c3ccncc3)[nH]2)C1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YOJXZVLIHRVDIY-UHFFFAOYSA-N CC1CC(C)(C)CC(O)(c2nnc(-c3ccc(O)cc3)[nH]2)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PBWSCFLADZDATC-UHFFFAOYSA-N CC1CC(C)(C)CC(O)(c2nnc(-c3ccccc3)[nH]2)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OCFNMGDEXLSNLD-UHFFFAOYSA-N Cc1csc(-c2nnc(C3(O)CCCCC3)[nH]2)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MQPFRHNHJXTXQG-UHFFFAOYSA-N OC1(c2nnc(-c3cccnc3)[nH]2)CCCCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VHOVATILORQGHZ-UHFFFAOYSA-N OC1(c2nnc(-c3ccncc3)[nH]2)CCCCC1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZEXJAKAFBOCUFY-UHFFFAOYSA-N Oc1ccc(-c2nnc(C3(O)CCCCC3)[nH]2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HRWGUXHGYJWCOQ-UHFFFAOYSA-N OC1(c2nnc(-c3ccccc3)[nH]2)CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JEPBSMDAFNFBJS-UHFFFAOYSA-N OC1(c2nnc(-c3ccncc3)[nH]2)CCCC1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LFPUBQLQRYXJRT-UHFFFAOYSA-N Oc1ccc(-c2nnc(C3(O)CCCC3)[nH]2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZVFMZYXJJWMZLO-UHFFFAOYSA-N Cc1nnc(C(O)C2CCC(O)C(O)C2)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PZSKNRGOJRKXFP-UHFFFAOYSA-N Cc1nnc(C(O)C2CC=CCC2)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BDWMGBLEVUMDJQ-UHFFFAOYSA-N Cc1nnc(C2(O)CC(C)CC(C)(C)C2)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KDUJYZRPIKTNFL-UHFFFAOYSA-N Cc1nnc(C2(O)CCCCC2)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YHSAKSZVEZPUKA-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FAJJCWKCYYLOKD-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +UGPUHYDZSPCOMD-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +MPXPWPZBOICFMA-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccccc3)=NN2C(=O)c2ccncc2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XFQXTHZLDMAELL-UHFFFAOYSA-N COc1ccccc1-c1nn(-c2ccccc2)cc1C1CC(c2ccccc2)=NN1C(=O)c1ccncc1 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +ZMOIGZXZVFDQAG-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccccc3)=NN2C(=O)c2ccncc2)cc1 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +OEPVAHWNJTXKPT-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZKBHKQMZKMHHFV-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)Oc3c2c(=O)oc2ccccc32)cc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AJBSJIWPRUFZDK-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LWNBIXHIFOIFCK-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc2cc(OC)ccc21 chembl_34, spark 3.5 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +GPAASRUXUOEOJJ-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)Oc3c2c(=O)oc2ccccc32)cc2cc(C)ccc21 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NAYGSXULOAGTBC-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc2cc(C)ccc21 chembl_34, spark 4.0 4.75 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +XFCUSQONTATVOE-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)Oc3c2c(=O)oc2ccccc32)cc2ccccc21 chembl_34, spark 3.5 3.25 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OFKSSKGEUDSEOP-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)Oc3cc(C)oc(=O)c32)cc2cc(Cl)ccc21 chembl_34, spark 4.0 3.0 3.0 [] [] [] gram-positive +JRZRYQPIXYDAIJ-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)Oc3cc(C)oc(=O)c32)cc2cc(OC)ccc21 chembl_34, spark 4.0 3.0 3.0 [] [] [] gram-positive +QPBYPYCGWMLIGV-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)Oc3cc(C)oc(=O)c32)cc2cc(OC)ccc21 chembl_34, spark 4.0 4.0 3.0 [] [] [] gram-positive +BHDOGXFLKNGYCU-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)Oc3cc(C)oc(=O)c32)cc2cc(C)ccc21 chembl_34, spark 4.0 3.25 4.0 [] [] [] fungi +HBJMCSQMUBBWTL-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)Oc3cc(C)oc(=O)c32)cc2cc(C)ccc21 chembl_34, spark 3.0 4.0 3.0 [] [] [] gram-negative +BSBWZDUBXJIRDR-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)Oc3cc(C)oc(=O)c32)cc2ccccc21 chembl_34, spark 3.5 4.0 3.0 [] [] [] gram-negative +KPYNXTJHXMLZBS-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)Oc3cc(C)oc(=O)c32)cc2ccccc21 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +IHCDJWOTYKLVHL-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)Oc3c2c(=O)oc2ccccc32)cc2cc(OC)ccc21 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SYXLBTQONZMLAE-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc2ccccc21 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LCXMAKTURSCCDJ-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)Oc3cc(C)oc(=O)c32)cc2cc(Cl)ccc21 chembl_34, spark 4.0 3.75 3.0 [] [] [] gram-positive +WVJSSLGFNAHIKD-UHFFFAOYSA-N Cc1ccc(NC(=O)NCCNc2ccnc3c(F)cc(F)cc23)cc1C chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +MVCJQLXDWBJISZ-UHFFFAOYSA-N CC(C)c1ccc(NC(=O)NCCNc2ccnc3c(F)cc(F)cc23)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +FERFSUBZSYLLEN-UHFFFAOYSA-N O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1cc(C(F)(F)F)ccc1Cl chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GEWDCJZXSGAZTB-UHFFFAOYSA-N Cc1ccc(F)cc1NC(=O)NCCNc1ccnc2c(F)cc(F)cc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KMJBLRCDYHKYAV-UHFFFAOYSA-N O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1cccc(Cl)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +YNNIGIKCGAIBEO-UHFFFAOYSA-N O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1ccccc1F chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JUGWVNKQLRASNW-UHFFFAOYSA-N O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1ccc(C(F)(F)F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZYLYEUJWPGQQLQ-UHFFFAOYSA-N O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1ccccc1C(F)(F)F chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MDDGPXCOYWIRDU-UHFFFAOYSA-N O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1ccccc1OC(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] fungi +NBYDBLFWTPXYFH-UHFFFAOYSA-N Fc1cc(F)c2nccc(Cl)c2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZSVXOWOEBVZZRX-UHFFFAOYSA-N O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1ccc(OC(F)(F)F)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +IFNWXFDCHWBABW-UHFFFAOYSA-N O=c1cc[nH]c2c(F)cc(F)cc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZGQFBCCNVXJWLQ-UHFFFAOYSA-N CN1CCN(Cc2c([O-])on[n+]2-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCN(C)C(c5ccccc5)C4)cc3)cc2)CC1c1ccccc1 chembl_34 3.5 4.0 3.0 gram-negative +RKSXRTLYUFNQNX-UHFFFAOYSA-N [O-]c1on[n+](-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)cc2)c1CN1CCN(c2cccc(Cl)c2Cl)CC1 chembl_34 4.0 4.0 3.0 gram-positive +PLRRQQFSFKEHCU-UHFFFAOYSA-N [O-]c1on[n+](-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCN(c5cccc(Cl)c5)CC4)cc3)cc2)c1CN1CCN(c2cccc(Cl)c2)CC1 chembl_34 4.0 3.5 3.0 gram-positive +PVQJXFXBZVQTGR-UHFFFAOYSA-N [O-]c1on[n+](-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCN(C5=Nc6ccccc6Sc6ccccc65)CC4)cc3)cc2)c1CN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 chembl_34 4.0 4.0 3.0 gram-positive +LNDUUFQJISAXGP-UHFFFAOYSA-N [O-]c1on[n+](-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCN(c5ccccc5)CC4)cc3)cc2)c1CN1CCN(c2ccccc2)CC1 chembl_34 3.5 4.0 4.0 fungi +DMRDMWDEECXAHJ-UHFFFAOYSA-N CC(=O)N1CCN(Cc2c([O-])on[n+]2-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCN(C(C)=O)CC4)cc3)cc2)CC1 chembl_34 4.0 4.0 4.0 fungi +WAILCOGHJHWJPE-UHFFFAOYSA-N [O-]c1on[n+](-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCCCC4)cc3)cc2)c1CN1CCCCC1 chembl_34 4.0 3.5 3.0 gram-positive +MCQKFYOVSMOFJJ-UHFFFAOYSA-N CN1CCN(Cc2c([O-])on[n+]2-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCN(C)CC4)cc3)cc2)CC1 chembl_34 3.5 4.0 3.0 gram-negative +PNUGTUHYVJTSIK-UHFFFAOYSA-N [O-]c1on[n+](-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCNCC4)cc3)cc2)c1CN1CCNCC1 chembl_34 3.5 4.0 3.0 gram-negative +BKFUUTHFUBTQCD-UHFFFAOYSA-N CC(C)c1ccc(C2(c3ccc(O)c(O)c3O)OC(=O)c3ccccc32)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +GCNFYYVRDJMNGM-UHFFFAOYSA-N CC(C)c1ccc(C2(c3ccc(O)c(O)c3O)OC(=O)c3ccccc32)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KIBKPVWXNYZJPR-UHFFFAOYSA-N CC(C)c1ccc(C2(c3ccc(O)c(O)c3)OC(=O)c3ccccc32)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +PIZIIMOLJBZNSQ-UHFFFAOYSA-N CC(C)c1ccc(C2(c3ccc(O)c(O)c3)OC(=O)c3ccccc32)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BJVNQQXZMVDSDW-RLANJUCJSA-N Cc1cc(/N=C2\C(=O)N(Cc3ccccc3)c3ccc(OC(F)(F)F)cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FIZXXAQELBTKGH-SJIPCVTESA-N C#CCN1C(=O)/C(=N\c2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)c2cc(OC(F)(F)F)ccc21 chembl_34 5.0 5.0 [] [] [] gram-positive +LYQTWMWWVYVJAQ-NFFVHWSESA-N CCCN1C(=O)/C(=N\c2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)c2cc([N+](=O)[O-])ccc21 chembl_34 5.0 5.0 gram-positive +KCFRVPRLUXQMJP-NFFVHWSESA-N C#CCN1C(=O)/C(=N\c2ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c2)c2cc([N+](=O)[O-])ccc21 chembl_34 5.0 5.0 [] [] [] gram-positive +JUCDSNDBHRJRCY-MXNGAVTRSA-N Cc1cc(/N=C2\C(=O)N(Cc3ccccc3)c3ccc([N+](=O)[O-])cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O chembl_34 5.0 5.0 gram-positive +YFCUQIPTGCBWCI-JYUHDHNASA-N Cc1cc(/N=C2\C(=O)N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(OC(F)(F)F)cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O chembl_34 5.0 5.0 gram-positive +BSWIPZYDEUPHRX-OFWBYEQRSA-N Cc1cc(/N=C2\C(=O)N(S(C)(=O)=O)c3ccc(OC(F)(F)F)cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PHTFBWRHMIJIRA-UCMJSZAQSA-N Cc1cc(/N=C2\C(=O)N(S(=O)(=O)C(F)(F)F)c3ccc(OC(F)(F)F)cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CSJJJKDVTHMARI-QLYXXIJNSA-N Cc1cc(/N=C2\C(=O)N(S(C)(=O)=O)c3ccc([N+](=O)[O-])cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O chembl_34 5.0 5.0 gram-positive +SYSJGCYHWYKYEN-ZXPTYKNPSA-N Cc1cc(/N=C2\C(=O)N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O chembl_34 5.0 5.0 gram-positive +ALFXAAJLEGZPJQ-UHFFFAOYSA-N Cc1ccc2c(c1)/C(=N/c1ccc(N3C(=O)c4ccc(Cl)cc4C3=O)c(C)c1)C(=O)N2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UKBBLJPBRMUGDV-UHFFFAOYSA-N Cc1cc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HTCFFDNSEXLWMW-UHFFFAOYSA-N Cc1cc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O chembl_34 5.0 5.0 gram-positive +KRPRZNKUHCQEFZ-UHFFFAOYSA-N CSc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +IMGDXSCNUSMHOJ-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(SC)cc3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +PUQBEZLNMTUWRI-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(SC)cc3)C2)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +OSRYQVAQOURJRZ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +XIIWMUVNEJCNLY-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +DXVIUUYRORGHGA-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(-c4ccc(Br)cc4)o3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +XFOTWYMPFPQVIC-UHFFFAOYSA-N COc1ccc(-c2ccc(C3CC(c4ccc(OC)c(OC)c4)=NN3c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)o2)c([N+](=O)[O-])c1 chembl_34, spark 5.0 5.0 5.0 fungi +ZBPTXXZEEYDGLB-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(-c4c(C)cccc4[N+](=O)[O-])o3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +NBHIIUYZONDKLN-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(-c4ccc(Cl)cc4)o3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +ZGIYJQVNAGUDPV-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +RDVYYEKPPLLDAE-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +YHYYPQHJVPADKJ-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(-c4cc(Cl)c(Cl)cc4Cl)o3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +OEUBFAOUJWRYHM-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(-c4ccc(F)c(Cl)c4)o3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +WFQZHOHCGAKMLO-UHFFFAOYSA-N COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(-c4ccc(Cl)cc4Cl)o3)C2)cc1OC chembl_34, spark 5.0 5.0 5.0 fungi +CPMLNKNVOIDFGY-UHFFFAOYSA-N CSc1ccc(C2CC(c3ccc(Cl)cc3Cl)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +JNKMLTCHOMKUDP-UHFFFAOYSA-N CSc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 chembl_34, spark 5.0 5.0 5.0 fungi +CVZMZMNNJNCLDF-UHFFFAOYSA-N [O-]c1on[n+](-c2ccc(Cc3ccc(-[n+]4noc([O-])c4CN4CCOCC4)cc3)cc2)c1CN1CCOCC1 chembl_34 4.0 4.0 3.0 gram-positive +OLTCNCDNTQBANK-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1 chembl_34 3.5 3.5 gram-positive +IAFBWXVXYYFROG-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCN(C)C(c3ccccc3)C2)cc1 chembl_34 4.0 3.5 4.0 fungi +ZFJYXCLRPRBVDS-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1 chembl_34 3.5 3.5 4.0 fungi +MCWXXMHWJGEDEY-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3cccc(Cl)c3)CC2)cc1 chembl_34 4.0 4.0 4.0 fungi +XMNXLCOQSBQWPV-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)cc1 chembl_34 3.5 4.0 3.0 gram-negative +LXSNFYLXBSKJKJ-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 chembl_34 4.0 3.5 3.0 gram-positive +YZXSAEGVZNTPGB-UHFFFAOYSA-N CC(=O)N1CCN(Cc2c([O-])on[n+]2-c2ccc(C)cc2)CC1 chembl_34 3.5 3.5 4.0 fungi +PMMJRJXQEATCKS-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCCCC2)cc1 chembl_34 3.5 4.0 4.0 fungi +DGXKPSWOBXAXDS-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCOCC2)cc1 chembl_34 4.0 4.0 3.0 gram-positive +OJCFWNQQGQKQAI-UHFFFAOYSA-N Cc1cnc(N2C(=O)CSC2c2cc3ccccc3nc2S)s1 chembl_34 5.0 4.5 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PGTUWQLMUUMYLR-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2S)N1c1ccc(F)cc1 chembl_34 5.5 4.5 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZASOOBVESZUFR-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2S)N1c1ccc(Cl)cc1 chembl_34 5.5 5.0 4.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DFKIJXWNTLHILO-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2S)N1c1cccc(Cl)c1 chembl_34 5.5 4.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZSCOVLYHKIBPJC-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2S)N1c1ccccc1Cl chembl_34 5.0 4.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QOYHXHHEYXKAIA-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2S)N1c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 5.0 4.5 4.0 gram-negative +NHDBIBVZBZKNSM-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2S)N1c1cccc([N+](=O)[O-])c1 chembl_34 4.0 5.0 4.5 4.0 gram-negative +NNUBNIYVTHWZCH-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2S)N1c1ccccc1[N+](=O)[O-] chembl_34 4.0 4.5 4.0 4.0 gram-negative +QTSQIQYQJWYLJU-UHFFFAOYSA-N Cc1ccc(N2C(=O)CSC2c2cc3ccccc3nc2S)cc1 chembl_34 4.0 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UCLVADYXNABGNX-UHFFFAOYSA-N Cc1cccc(N2C(=O)CSC2c2cc3ccccc3nc2S)c1 chembl_34 4.0 4.0 4.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MMFZNXDLILSICK-UHFFFAOYSA-N Cc1ccccc1N1C(=O)CSC1c1cc2ccccc2nc1S chembl_34 4.0 3.5 4.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DRLNNVLXRQCTTO-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2S)N1c1ccccc1 chembl_34 4.0 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XLWXXYWCRAPHJR-UHFFFAOYSA-N Cc1cnc(N2C(=O)C(Cl)C2c2cc3ccccc3nc2S)s1 chembl_34 5.0 4.5 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UZTOYJLAVZZMPY-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2S)N1c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HSWKUDSZJZUSAQ-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2S)N1c1ccc(Cl)cc1 chembl_34 5.0 5.0 4.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BGICFTAPNXGQBD-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2S)N1c1cccc(Cl)c1 chembl_34 5.0 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GJOJEGXIFADNMS-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2S)N1c1ccccc1Cl chembl_34 5.0 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DWAVMDSJIRPCPO-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2S)N1c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 5.0 4.5 4.0 gram-negative +XMVQHNUPHYJXOS-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2S)N1c1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 4.5 4.0 fungi +OZFLQFKFMRZOMP-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2S)N1c1ccccc1[N+](=O)[O-] chembl_34 4.0 4.5 4.5 3.0 fungi +PAOITCVSMNJAQZ-UHFFFAOYSA-N Cc1ccc(N2C(=O)C(Cl)C2c2cc3ccccc3nc2S)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NXZHYXHOYXKVHQ-UHFFFAOYSA-N Cc1cccc(N2C(=O)C(Cl)C2c2cc3ccccc3nc2S)c1 chembl_34 4.0 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +URQIQESVWAFLKK-UHFFFAOYSA-N Cc1ccccc1N1C(=O)C(Cl)C1c1cc2ccccc2nc1S chembl_34 4.0 4.0 4.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WYFLWOIJZBNMJY-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2S)N1c1ccccc1 chembl_34 4.0 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GVWPCXMRCSWBJE-OUUBHVDSSA-N O=C(CC(=O)c1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccnc1 chembl_34, spark 3.0 2.0 2.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MKWHQKJQDRVWPD-OUUBHVDSSA-N O=C(CC(=O)c1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1ccccn1 chembl_34, spark 3.5 5.0 4.0 [] [] [] gram-negative +ZAABZLJEMMHISJ-IQZDNPOKSA-N O=C(CC(=O)c1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccs1 chembl_34, spark 3.5 2.75 2.0 [] [] [] gram-positive +KQYBTNJZRFKNJG-UJWQCDCRSA-N O=C(CC(=O)c1cc(Cl)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1ccco1 chembl_34, spark 4.0 4.25 3.0 [] [] [] gram-negative +WIMXBZRLICGCLX-OUUBHVDSSA-N O=C(CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccnc1 chembl_34, spark 3.5 3.75 2.0 [] [] [] gram-negative +XDBAGXXGFDKSAO-OUUBHVDSSA-N O=C(CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1ccccn1 chembl_34, spark 4.0 4.25 3.0 [] [] [] gram-negative +INHRLZYHTNODPB-IQZDNPOKSA-N O=C(CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1cccs1 chembl_34, spark 4.0 3.25 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MGVRRXIGNJEIBF-UJWQCDCRSA-N O=C(CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O)c1ccco1 chembl_34, spark 3.5 2.75 2.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MPIQHQQFBDSFHR-UHFFFAOYSA-N CC(=O)NNC(=O)CSc1nnc(-c2nc(C(C)C)cs2)n1-c1ccccc1 chembl_34 4.0 4.0 5.0 4.0 [] [] ['Alkaloids'] fungi +OVBUIHJZIHXCRN-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(Sc3nnc(-c4ccc(O)cc4)o3)n2-c2ccccc2)n1 chembl_34 5.0 4.0 5.0 4.0 [] [] ['Alkaloids'] fungi +YTYAWGJRVQHMHR-UHFFFAOYSA-N Cc1ccc(-c2nnc(Sc3nnc(-c4nc(C(C)C)cs4)n3-c3ccccc3)o2)cc1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HYWUTOKJBNRVDE-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(Sc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2-c2ccccc2)n1 chembl_34 5.0 5.0 4.0 4.0 gram-positive +WWBDBGFGUOONJW-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(Sc3nnc(-c4ccc(Cl)cc4)o3)n2-c2ccccc2)n1 chembl_34 5.0 4.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +VOOHZYBMZVQFMM-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(Sc3nnc(CCl)o3)n2-c2ccccc2)n1 chembl_34 5.0 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +VIOZINIXAFQDLF-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(Sc3nnc(-c4ccccc4)o3)n2-c2ccccc2)n1 chembl_34 5.0 4.0 5.0 4.0 [] [] ['Alkaloids'] fungi +XNNSEOCIWQRJCG-JVWAILMASA-N C/C(=N\NC(=O)CSc1nnc(-c2nc(C(C)C)cs2)n1-c1ccccc1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +DJKKQEIXVSBBMP-JVWAILMASA-N C/C(=N\NC(=O)CSc1nnc(-c2nc(C(C)C)cs2)n1-c1ccccc1)c1ccc(Br)cc1 chembl_34 4.0 4.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UATATLRKNJMRQC-OVVQPSECSA-N C/C(=N\NC(=O)CSc1nnc(-c2nc(C(C)C)cs2)n1-c1ccccc1)c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 4.0 [] [] [] fungi +GDBMPYISTMGFLS-WGOQTCKBSA-N C/C(=N\NC(=O)CSc1nnc(-c2nc(C(C)C)cs2)n1-c1ccccc1)c1ccc(O)cc1 chembl_34 4.0 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +FZMLYNCUIBOZDK-WPWMEQJKSA-N COc1ccc(/C(C)=N/NC(=O)CSc2nnc(-c3nc(C(C)C)cs3)n2-c2ccccc2)cc1 chembl_34 5.0 4.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +COXQXPBITPVULW-WGOQTCKBSA-N C/C(=N\NC(=O)CSc1nnc(-c2nc(C(C)C)cs2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.0 4.0 4.0 gram-positive +WRHOHLAOESPRKV-WYMPLXKRSA-N CC(C)c1csc(-c2nnc(SCC(=O)N/N=C/c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)n1 chembl_34 5.0 5.0 4.0 4.0 gram-positive +DHWPNVFIRKCKSQ-BRJLIKDPSA-N COc1cc(/C=N/NC(=O)CSc2nnc(-c3nc(C(C)C)cs3)n2-c2ccccc2)ccc1O chembl_34 4.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VDIFPRGCSHAWOZ-WYMPLXKRSA-N CC(C)c1csc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)cc3)n2-c2ccccc2)n1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +ARBPOGPZLMKNIX-BRJLIKDPSA-N CC(C)c1csc(-c2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3)n2-c2ccccc2)n1 chembl_34 5.0 4.0 5.0 4.0 [] [] ['Alkaloids'] fungi +XNXVCYZGVNGYLT-LGJNPRDNSA-N COc1ccc(/C=N/NC(=O)CSc2nnc(-c3nc(C(C)C)cs3)n2-c2ccccc2)cc1OC chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OFYCFLLGTVKJDS-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(SCC(=O)NN)n2-c2ccccc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CDIGENKILAOTAO-UHFFFAOYSA-N CCOC(=O)CSc1nnc(-c2nc(C(C)C)cs2)n1-c1ccccc1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PGVVVUZYUIYSGT-WOJJLPGQSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\N=C4/SCC(=O)N4C4CCCCC4)C4CCCC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 3.5 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +VCPDIYXHXKROGI-FIBBYFETSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\N=C4/SCC(=O)N4C4CCCCC4)C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +OQOHOTPLWNLYHJ-LLJFDNLZSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(C1)/C(=N/N=C1\SCC(=O)N1C1CCCCC1)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 chembl_34 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +GQKKGJWDQGGZBL-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCNCC2)cc1 chembl_34 3.5 4.0 4.0 fungi +GBKGNSBBAGLCSR-UHFFFAOYSA-N Cc1ccc(-[n+]2noc([O-])c2CN2CCN(C)CC2)cc1 chembl_34 3.5 4.0 3.0 gram-negative +NSNYZRFAOKNBKX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)c(F)cc2c1=O chembl_34 6.0 5.0 gram-positive +MXEQQPXBNSYZCQ-LBPRGKRZSA-N C[C@H]1COc2c(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 6.0 gram-positive +QEFHHXYPOAXRJJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)nc21 chembl_34 6.0 5.0 gram-positive +HSSBYGCSVOTADM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])o4)C(C)C3)c(F)c21 chembl_34 6.0 5.0 gram-positive +OWBHVZACGPGDEZ-UHFFFAOYSA-N COc1c(N2CCN(Cc3ccc([N+](=O)[O-])o3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 6.0 gram-positive +VZOJMDKPUIYKRZ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 gram-positive +VLXKZORCAACQQK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)cc21 chembl_34 6.0 5.0 gram-positive +PMGLRKFKFFWFDU-UHFFFAOYSA-N Cc1cnc(N2C(=O)CSC2c2cc3ccccc3nc2Cl)s1 chembl_34 4.0 4.5 4.0 5.0 [] [] ['Alkaloids'] acid-fast +YFQUPXHWHMWJMS-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2Cl)N1c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZRQVNJKDGCYFNL-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2Cl)N1c1ccc(Cl)cc1 chembl_34 4.5 4.5 4.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KFOBEOVDGJFBNY-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2Cl)N1c1cccc(Cl)c1 chembl_34 5.0 4.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BVVRNBMHGABHFI-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2Cl)N1c1ccccc1Cl chembl_34 4.5 4.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FHNGILCCXWPXTI-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2Cl)N1c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 4.5 5.0 4.0 fungi +JATMFHVZUPTTGM-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2Cl)N1c1cccc([N+](=O)[O-])c1 chembl_34 4.5 4.5 5.0 4.0 fungi +KEELBRCNCWEOAL-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2Cl)N1c1ccccc1[N+](=O)[O-] chembl_34 4.5 5.0 4.0 4.0 gram-negative +MTYCQXWZZWIBGI-UHFFFAOYSA-N Cc1ccc(N2C(=O)CSC2c2cc3ccccc3nc2Cl)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WGUKDNDGHSMYFM-UHFFFAOYSA-N Cc1cccc(N2C(=O)CSC2c2cc3ccccc3nc2Cl)c1 chembl_34 4.0 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AOAOKANGNPKZHS-UHFFFAOYSA-N Cc1ccccc1N1C(=O)CSC1c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XFUXUZPQOOQLRA-UHFFFAOYSA-N O=C1CSC(c2cc3ccccc3nc2Cl)N1c1ccccc1 chembl_34 4.0 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +USGDTKBPOKYXAU-UHFFFAOYSA-N Cc1cnc(N2C(=O)C(Cl)C2c2cc3ccccc3nc2Cl)s1 chembl_34 4.0 4.5 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PZKLFRQNBZRSAX-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2Cl)N1c1ccc(F)cc1 chembl_34 5.0 4.5 4.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GAJHXQDEJIVBBC-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2Cl)N1c1ccc(Cl)cc1 chembl_34 4.5 4.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZEUNFJQKUYQQNY-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2Cl)N1c1cccc(Cl)c1 chembl_34 5.0 4.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SLLCYDORYMODFK-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2Cl)N1c1ccccc1Cl chembl_34 4.5 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HLXWDFOMGZVXTL-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2Cl)N1c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 4.5 4.0 4.0 gram-positive +DKLRKSZQSVUEJP-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2Cl)N1c1cccc([N+](=O)[O-])c1 chembl_34 4.5 4.0 4.0 4.0 gram-positive +XDXFIYWDJSSSPE-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2Cl)N1c1ccccc1[N+](=O)[O-] chembl_34 4.0 4.0 4.0 4.0 fungi +VWERXUGUJPKHKJ-UHFFFAOYSA-N Cc1ccc(N2C(=O)C(Cl)C2c2cc3ccccc3nc2Cl)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SOIVMOXXIBUJLJ-UHFFFAOYSA-N Cc1cccc(N2C(=O)C(Cl)C2c2cc3ccccc3nc2Cl)c1 chembl_34 4.0 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZWQCORRBMBPTPJ-UHFFFAOYSA-N Cc1ccccc1N1C(=O)C(Cl)C1c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ONTRUZVWCWGMEZ-UHFFFAOYSA-N O=C1C(Cl)C(c2cc3ccccc3nc2Cl)N1c1ccccc1 chembl_34 4.0 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MGAVOTAJTLVXKS-UHFFFAOYSA-N O=C(NN=C1CCCCCC1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PVEPVKJJPMNUGL-UHFFFAOYSA-N O=C(NN=C1CCCCC1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MDJUEAGEJKAYLK-UHFFFAOYSA-N O=C(NN=C1CCCC1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UCLAMDKYEJJLME-UHFFFAOYSA-N CC(C)=NNC(=O)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HGHOEVSIRKXDLG-OMCISZLKSA-N C/C(=N\NC(=O)c1snnc1C(F)(F)F)c1ccccn1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VCRBZEVWRXDCPW-BLLMUTORSA-N C/C(=N\NC(=O)c1snnc1C(F)(F)F)c1ccc(Br)cc1Br chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +PSIGUJJWQPMOLX-OMCISZLKSA-N C/C(=N\NC(=O)c1snnc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1 chembl_34, spark 4.0 4.0 gram-positive +VGNNBJKANPTPEN-FRKPEAEDSA-N C/C(=N\NC(=O)c1snnc1C(F)(F)F)c1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +MYVPUKDGKWQNDA-YIXHJXPBSA-N O=C(N/N=C/c1cccs1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LLNSITDIEOHSJM-YIXHJXPBSA-N O=C(N/N=C/c1ccco1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JITBSFGWJKNYLO-OMCISZLKSA-N COc1ccc(/C=N/NC(=O)c2snnc2C(F)(F)F)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JSCLERPGSAZJSB-PJQLUOCWSA-N O=C(N/N=C/c1ccc(O)cc1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OBSUVXYWOUUKEN-REZTVBANSA-N CN(C)c1ccc(/C=N/NC(=O)c2snnc2C(F)(F)F)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JQWIOTDLKLSVDM-PJQLUOCWSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 gram-positive +YPYYKSKCEUXLMA-FZSIALSZSA-N O=C(N/N=C/c1ccc(Br)cc1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HMNZLLWIOWIOIF-FZSIALSZSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CKRSOORESSIECF-FZSIALSZSA-N O=C(N/N=C/c1ccc(F)cc1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NLUZVPCKAJHXDK-GIDUJCDVSA-N O=C(N/N=C/c1ccccc1)c1snnc1C(F)(F)F chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XTRYILDWOLFTMM-UHFFFAOYSA-N O=C(NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl chembl_34, spark 4.0 4.0 5.0 fungi +PWSMJPWFECQWFQ-UHFFFAOYSA-N CSc1ccc(NC(=O)NCCn2c(-c3ccccc3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 chembl_34, spark 4.0 4.0 5.0 fungi +ADJCHCDRPWOCSI-UHFFFAOYSA-N O=C(NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34, spark 4.0 4.0 5.0 fungi +LVGGHLYGRLETBB-UHFFFAOYSA-N O=C(NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccc(C(F)(F)F)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +QCJKBUGBTMOAJI-UHFFFAOYSA-N Cc1ccc(NC(=O)NCCn2c(-c3ccccc3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 chembl_34, spark 4.0 4.0 5.0 fungi +IXKVCWHEEGAQHW-UHFFFAOYSA-N Cc1ccccc1NC(=O)NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O chembl_34, spark 4.0 4.0 5.0 fungi +KMOPOCHKTBMSHO-UHFFFAOYSA-N O=C(NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +LYOFZRJXYDFHBM-UHFFFAOYSA-N O=C(NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccccc1Cl chembl_34, spark 4.0 4.0 5.0 fungi +BRQISHFZUSPVMW-UHFFFAOYSA-N CC1CCC(NC(=O)NCCn2c(-c3ccccc3)nc3ccc([N+](=O)[O-])cc3c2=O)CC1 chembl_34, spark 4.0 4.0 5.0 fungi +XUOWHBFDZJVGJZ-UHFFFAOYSA-N O=C(NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O)NC1CCCCC1 chembl_34, spark 4.0 4.0 5.0 fungi +HCZAPQIILSGKMC-UHFFFAOYSA-N O=C(NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccccc1 chembl_34, spark 4.0 4.0 5.0 fungi +NGKUOHBSPODKIW-UHFFFAOYSA-N O=C(CCl)N1CCN(CCN2C(=O)C(Cl)C2c2ccco2)CC1 chembl_34, spark 4.0 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +XBNLYUYJVIJYAM-UHFFFAOYSA-N COc1ccc(C2C(Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XJEBBXFFQSWMSP-UHFFFAOYSA-N COc1cc(C2C(Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)ccc1O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RDGRTFVZSNXATQ-UHFFFAOYSA-N O=C(CCl)N1CCN(CCN2C(=O)C(Cl)C2c2ccccc2)CC1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LIMCBKDIRYSUBP-UHFFFAOYSA-N O=C(CCl)N1CCN(CCN2C(=O)C(Cl)C2c2ccc(O)cc2)CC1 chembl_34, spark 5.0 5.0 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +ALSHXQAKSRCBLE-UHFFFAOYSA-N O=C(CCl)N1CCN(CCN2C(=O)C(Cl)C2c2cccc(O)c2)CC1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +UXEONGFWXYXUDH-UHFFFAOYSA-N O=C(CCl)N1CCN(CCN2C(=O)C(Cl)C2c2ccccc2O)CC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +TVZDRBHKIVGOEI-UHFFFAOYSA-N COc1ccc(C2C(Cl)C(=O)N2CCN2CCN(C(=O)CCl)CC2)cc1O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LAAWHFQJELUQTA-UHFFFAOYSA-N O=C1CSC(c2ccco2)N1CCN1CCNCC1 chembl_34, spark 4.0 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +NRZYDEHIFXJTTJ-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2CCN2CCNCC2)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OWEWZYMNHOVMBN-UHFFFAOYSA-N COc1cc(C2SCC(=O)N2CCN2CCNCC2)ccc1O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GECVXOYFYGZDKD-UHFFFAOYSA-N O=C1CSC(c2ccccc2)N1CCN1CCNCC1 chembl_34, spark 4.0 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +NCUXFFUTNBASCI-UHFFFAOYSA-N O=C1CSC(c2ccc(O)cc2)N1CCN1CCNCC1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WYYAJEPBMDCRNV-UHFFFAOYSA-N O=C1CSC(c2cccc(O)c2)N1CCN1CCNCC1 chembl_34, spark 4.0 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +YXDOXOLOEKVGOQ-UHFFFAOYSA-N O=C1CSC(c2ccccc2O)N1CCN1CCNCC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KBZIJBSYZWNYEN-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2CCN2CCNCC2)cc1O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IWXXEWHLIZSGDA-JLHYYAGUSA-N CN(/N=C/c1cccs1)S(=O)(=O)c1ccccc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JOBKRGVKGRWJAH-CPNJWEJPSA-N CN(/N=C/c1c(O)ccc2ccccc12)S(=O)(=O)c1ccccc1 chembl_34, spark 3.0 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IDMGNDZUNITCGU-FOWTUZBSSA-N C/C(=N\N(C)S(=O)(=O)c1ccccc1)c1ccccc1O chembl_34, spark 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UOUQWBOLFJAYRB-RVDMUPIBSA-N CN(/N=C/c1ccccc1O)S(=O)(=O)c1ccccc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QHUJTQAJBPYVQF-UHFFFAOYSA-N O=S(=O)(NCCO)c1ccccc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +NLHOVGCTUQNSSD-UHFFFAOYSA-N NCC(O)CNS(=O)(=O)c1ccccc1 chembl_34, spark 3.0 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +KCXAAYUBNOAJEV-ZHACJKMWSA-N C(=C/c1ccc(-c2nc3ccccc3[nH]2)cc1)\c1ccccc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YJSWQFYMPODDTQ-UHFFFAOYSA-N Cc1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PYRWEZBEXFMUHH-UHFFFAOYSA-N COc1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PTXUJRTVWRYYTE-UHFFFAOYSA-N Clc1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XWXMGTIHBYFTIE-UHFFFAOYSA-N Oc1ccccc1-c1nc2ccccc2[nH]1 chembl_34 5.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +REOGMBVECOGANJ-UHFFFAOYSA-N Oc1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TVNHSLVVOOKWHG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 5.0 gram-positive +DWYHDSLIWMUSOO-UHFFFAOYSA-N c1ccc(-c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AYQZDQXRLYTMQL-UHFFFAOYSA-N Clc1ccc(OCc2nc3ccccc3nc2COc2ccc(Cl)c3cccnc23)c2ncccc12 chembl_34 4.0 4.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YRHIGWXKXYMYJN-UHFFFAOYSA-N Clc1ccc(OCc2cccc(COc3ccc(Cl)c4cccnc34)c2)c2ncccc12 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +AAUZXNYNPORUEU-UHFFFAOYSA-N Clc1ccc(OCc2ccccc2COc2ccc(Cl)c3cccnc23)c2ncccc12 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +CVFVLYTWFSCPGV-UHFFFAOYSA-N Cc1ccc2cccc(OCc3ccccc3COc3cccc4ccc(C)nc34)c2n1 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +XSQNCFZNIGXKLG-UHFFFAOYSA-N Clc1ccc(OCc2cc3ccccc3cc2COc2ccc(Cl)c3cccnc23)c2ncccc12 chembl_34 4.0 4.0 [] [] [] gram-positive +UCAPWVWFYWDCDO-UHFFFAOYSA-N c1ccc(COc2cccc3cccnc23)c(COc2cccc3cccnc23)c1 chembl_34 3.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +UNTHZULWUXFJDX-UHFFFAOYSA-N Cc1ccc2cccc(OCc3cc4ccccc4cc3COc3cccc4ccc(C)nc34)c2n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZYCDYZKMBXMBQJ-UHFFFAOYSA-N c1ccc2cc(COc3cccc4cccnc34)c(COc3cccc4cccnc34)cc2c1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UORYAOZFMGBGAC-UHFFFAOYSA-N CN(N)S(=O)(=O)c1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XZHYUUQFXCRSAM-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1 chembl_34 5.0 5.0 5.0 fungi +MWXLWWZRNWJTDC-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +VWTSROYBCFOTJJ-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 chembl_34 4.0 4.5 5.0 [] [] [] fungi +SWZTWYXBBOPMFU-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +OEDHAUGPJJJECU-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1 chembl_34 4.0 5.0 4.5 [] [] [] gram-negative +CNIMFOJWQOWOSB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +NANTUHKISLQANX-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1 chembl_34 4.5 5.0 5.0 [] [] [] fungi +OEWWPYFJBQNSHN-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +ZVTQFZKPDBSKQD-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +XSTWGEIJZYONEP-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(N)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +HGYFEULCVACRRI-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 fungi +UKYDQSIPSQRRQW-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(NC(=O)Nc2cc(F)ccc2F)cc1 chembl_34 4.0 4.0 [] [] [] fungi +IGRLPBIFVDBZTH-WOJGMQOQSA-N CC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(O)cc3)N=C2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +MZSKRPHLYVLCKI-SQXSDERWSA-N COc1ccc(/C=C2\N=C(C)N(c3ccc(/C(C)=N/N=C4/NC(=O)CS4)cc3)C2=O)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +KRVLQEMGBNVEGN-SZBVQOHVSA-N COc1ccccc1/C=C1\N=C(C)N(c2ccc(/C(C)=N/N=C3/NC(=O)CS3)cc2)C1=O chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FBWCNGJSBULFRN-MGIPQFLWSA-N CC1=N/C(=C\c2ccc(C)cc2)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BACFHXBHWHHRGA-MGIPQFLWSA-N CC1=N/C(=C\c2cccc(C)c2)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 4.0 3.25 4.0 [] [] ['Alkaloids'] fungi +OQPOTRNZGVUKJJ-MGIPQFLWSA-N CC1=N/C(=C\c2ccccc2C)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OAPJLHHYBTXNFU-RJFRPWIZSA-N CC1=N/C(=C\c2ccc(O)cc2)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ZHEWNRDZNSMORY-RJFRPWIZSA-N CC1=N/C(=C\c2cccc(O)c2)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RZWLLNAPJDHDSI-CVLQPESISA-N CC1=N/C(=C\c2ccccc2O)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 4.0 4.25 4.0 [] [] ['Alkaloids'] gram-negative +ZUNOIKVXKPMDFZ-RJFRPWIZSA-N CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 4.0 3.25 4.0 fungi +HJNLMXDNKLWEFM-CVLQPESISA-N CC1=N/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 4.0 3.75 3.0 gram-positive +CVPYKITUAIMPIP-AKRRJCTQSA-N CC1=N/C(=C\c2ccc(F)cc2)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +UOVBQUUDQGVOLN-AKRRJCTQSA-N CC1=N/C(=C\c2ccccc2F)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 3.5 3.75 3.0 [] [] ['Alkaloids'] gram-negative +KOIQIULJJOGYOZ-AKRRJCTQSA-N CC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 4.0 3.25 3.0 [] [] ['Alkaloids'] gram-positive +YRWOLCVOYURUKG-AKRRJCTQSA-N CC1=N/C(=C\c2ccccc2Cl)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 3.5 3.25 3.0 [] [] ['Alkaloids'] gram-positive +IHCWWPFHSYBVPI-VTINTOLSSA-N CC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 chembl_34, spark 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-positive +NJOJTDBEQNZKRD-LDADJPATSA-N COc1ccccc1/C=C1/N=C(C)N(c2ccc(C(C)=O)cc2)C1=O chembl_34 4.0 [] [] ['Alkaloids'] fungi +RTHCEHGVQYHYCQ-XDHOZWIPSA-N CC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(C)cc3)N=C2C)cc1 chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +XIFVDQVGECAXCE-GZTJUZNOSA-N CC(=O)c1ccc(N2C(=O)/C(=C\c3ccccc3O)N=C2C)cc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +QOUAIVIICFKKGN-NFONABDZSA-N CC1=N/C(=C/c2ccc(O)cc2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 chembl_34 3.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +RQJLGGLZYIKETE-ZOXVAVCCSA-N COc1ccc(/C=C2/N=C(C)N(c3ccc(/C(C)=N/NC(N)=S)cc3)C2=O)cc1 chembl_34 3.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +HSSFWLUYZLOTKA-KTYVIOSCSA-N CC1=N/C(=C/c2ccc(C)cc2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 chembl_34 3.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +SUVIBFVYPBUTDF-ZSZRBZNDSA-N CC1=N/C(=C/c2ccccc2O)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 chembl_34 3.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +TYJYPZMSUDPOPW-KTYVIOSCSA-N CC1=N/C(=C/c2cccc(C)c2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 chembl_34, spark 3.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +NEAZCTSBYAJILX-NFONABDZSA-N CC1=N/C(=C/c2cccc(O)c2)C(=O)N1c1ccc(/C(C)=N/NC(N)=S)cc1 chembl_34, spark 3.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +LCICKTDQLVZVMI-XDHOZWIPSA-N COc1ccc(/C=C2/N=C(C)N(c3ccc(C(C)=O)cc3)C2=O)cc1 chembl_34, spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +HBNJKBAAWDEDCG-UHFFFAOYSA-N Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1coc2ccccc2c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O chembl_34, spark 5.0 5.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +NGVZUVQIQBONCF-UHFFFAOYSA-N Cc1cc(O)c(C(c2c(O)cc(C)oc2=O)c2coc3ccccc3c2=O)c(=O)o1 chembl_34, spark 5.0 5.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +MTOHAWYRGURNTG-UHFFFAOYSA-N Cc1cc2oc(=O)c(C(c3c(O)c4cc(C)c(C)cc4oc3=O)c3coc4ccccc4c3=O)c(O)c2cc1C chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YIEQGZHYLKMVQG-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1c(O)c2ccccc2oc1=O)c1coc2ccccc2c1=O chembl_34, spark 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YDZZKVSVSDWPOT-UHFFFAOYSA-N Fc1ccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)cc1C(F)(F)F chembl_34 5.0 6.0 5.0 6.0 [] [] [] gram-negative +TYXFKELLPCUOBJ-UHFFFAOYSA-N Clc1ccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +WXXQVMRKZRYKEC-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)cc1 chembl_34 5.0 5.0 5.0 6.0 acid-fast +DMKOLBZNLLTDTA-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)c1 chembl_34 5.0 5.0 5.0 5.0 fungi +VAUJOBPMMNPBMD-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc(-n3cccc3)cc2)o1 chembl_34 5.0 5.0 5.0 6.0 acid-fast +DNRRUJFNNMTGMT-UHFFFAOYSA-N Brc1ccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +ZRWJAFJBNFRVNH-UHFFFAOYSA-N Brc1ccccc1-c1nnc(-c2ccc(-n3cccc3)cc2)o1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +UXOKSPIZNISVJL-UHFFFAOYSA-N c1ccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)cc1 chembl_34 5.0 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PCJMOUVDOVFOGA-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZRIVSYHYXNGMAA-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(-n2cccc2)cc1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ONSFJGAQLYOYNM-UHFFFAOYSA-N O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 5.0 5.0 5.0 fungi +XGLVLJDVSSSAKA-UHFFFAOYSA-N O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 5.0 5.0 5.0 fungi +VOTWPBCMCLCLEY-UHFFFAOYSA-N O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(-n2cccc2)cc1 chembl_34 5.0 5.0 5.0 5.0 fungi +ZSFCTLNLWSYABA-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(-n2cccc2)cc1)c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 5.5 [] [] ['Alkaloids'] acid-fast +FCGWNNNABYDMOP-UHFFFAOYSA-N O=C(NNC(=O)c1ccccc1Br)c1ccc(-n2cccc2)cc1 chembl_34 4.5 5.0 5.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PDGQADJHESTGSW-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(-n2cccc2)cc1)c1ccccc1 chembl_34 4.0 5.0 5.0 4.5 [] [] ['Alkaloids'] fungi +ROAGSJUUMYHVLZ-UHFFFAOYSA-N Cc1ccc(C)n1NC(=O)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 3.0 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KODQUBNTXQORAR-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3c(C)ccc3C)cc2)OC1c1ccc(N(C)C)cc1 chembl_34 5.0 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DFIULZPDNBARON-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3c(C)ccc3C)cc2)OC1c1ccc(O)cc1 chembl_34 5.0 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FOADKDWFWXMRJN-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3c(C)ccc3C)cc2)OC1c1ccccc1[N+](=O)[O-] chembl_34 5.0 3.0 5.0 5.0 fungi +RVUIJVSYOSKZDA-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3c(C)ccc3C)cc2)OC1c1cccc([N+](=O)[O-])c1 chembl_34 5.0 4.0 5.0 5.0 fungi +RUABXKFVAWUZBN-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3c(C)ccc3C)cc2)OC1c1c(Cl)cccc1Cl chembl_34 6.0 5.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +IJMJCBCRKMPZLD-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3c(C)ccc3C)cc2)OC1c1ccc(Br)cc1 chembl_34 5.0 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JXEVRNIIFAUBJH-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3c(C)ccc3C)cc2)OC1c1ccccc1Cl chembl_34 5.0 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IWPFEYVXDARLFX-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3c(C)ccc3C)cc2)OC1c1ccccc1 chembl_34 4.0 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HAXUMZADGPXFCP-HZHRSRAPSA-N Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 chembl_34 5.0 3.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +ISZIVZBYWBDBCD-FYJGNVAPSA-N Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1 chembl_34 5.0 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DHWVQLOGARKAHP-FYJGNVAPSA-N Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1 chembl_34 5.0 5.0 4.0 fungi +QYCRESVYGTXCJX-FYJGNVAPSA-N Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1 chembl_34 5.0 3.0 5.0 4.0 fungi +RVSZWOCRIGDUJF-FSJBWODESA-N Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2c(Cl)cccc2Cl)cc1 chembl_34 5.0 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SWXAGHDKCVQIAL-LPYMAVHISA-N Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccc(Br)cc2)cc1 chembl_34 5.0 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AXOHMJDGXSUIGY-LPYMAVHISA-N Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccccc2Cl)cc1 chembl_34 5.0 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KBKURFRZMSRNTL-KGENOOAVSA-N Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2ccccc2)cc1 chembl_34 5.0 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DSZBJMSILUZFNO-UHFFFAOYSA-N CC(=O)NNC(=O)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 3.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AHJXUELBTZJRGM-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccc(-c2n[nH]c(=S)n2N)cc1 chembl_34 5.0 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XEDVVHUSQMKBJU-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccc(-c2nnc(S)o2)cc1 chembl_34 5.0 4.0 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DVTMZDKMEBBYPE-KQWNVCNZSA-N C/C(=N/NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccc(N)cc1 chembl_34 4.0 3.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +FZPJTIQMUVBPAX-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccc(C(=O)NN=C(c2ccccc2)c2ccccc2)cc1 chembl_34 5.0 3.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FUUUEDKKTCBIKL-XLNRJJMWSA-N C/C(=N/NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccccc1 chembl_34 5.0 3.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LBMFAUYZGOESBZ-UHFFFAOYSA-N CC(C)=NNC(=O)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 3.0 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HJLBBIMOIDHHIB-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccc(C(=O)NN)cc1 chembl_34 4.0 3.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DGBIQSATVYVARH-UHFFFAOYSA-N CC(C)n1c(S)nnc1Sc1nnc(-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JVDFBXSNWJBPKR-UHFFFAOYSA-N CCOc1ccc(-n2c(S)nnc2Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GTXBMBOCRGVIAR-UHFFFAOYSA-N COc1ccc(-n2c(S)nnc2Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SPWRVRMNEJNHOC-UHFFFAOYSA-N Sc1nnc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)n1-c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YZXNJSOOFYWEIK-UHFFFAOYSA-N Fc1ccc(-n2c(S)nnc2Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 chembl_34, spark 5.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GQATWHCFXMJZMU-UHFFFAOYSA-N Sc1nnc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KRDSDHPTOHGQKC-UHFFFAOYSA-N CC(C)n1c(S)nnc1CSc1nnc(-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BFBXOZIGPBKQJO-UHFFFAOYSA-N CCOc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MDRGRGNHYNPKGF-UHFFFAOYSA-N COc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 chembl_34, spark 3.5 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RBLFWGNJHUDLEC-UHFFFAOYSA-N Sc1nnc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1-c1ccc(Cl)cc1 chembl_34, spark 4.5 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DMYOQDDYNPQSNY-UHFFFAOYSA-N Fc1ccc(-n2c(S)nnc2CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 chembl_34, spark 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PSHQKXPEBWWXSO-UHFFFAOYSA-N Sc1nnc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.0 4.75 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ORDWFHWVACRUEV-UHFFFAOYSA-N C=Cc1ccc(-c2ccc(C(=O)c3cc4cc(-c5ccc(C=C)cc5)ccc4o3)cc2)cc1 chembl_34 4.0 3.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MZZGBDOWPXVVCW-UHFFFAOYSA-N CS(=O)(=O)c1cccc(-c2ccc(C(=O)c3cc4cc(-c5cccc(S(C)(=O)=O)c5)ccc4o3)cc2)c1 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QXRJWHPIVKZHIJ-UHFFFAOYSA-N O=C(c1ccc(-c2ccccc2)cc1)c1cc2cc(-c3ccccc3)ccc2o1 chembl_34 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HVBKZFXTROARPR-UHFFFAOYSA-N O=C(c1ccc(Br)cc1)c1cc2cc(Br)ccc2o1 chembl_34 4.0 4.0 4.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZVBBXKIXLYIHIW-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-c2ccc(C(O)c3cc4cc(-c5cccc([N+](=O)[O-])c5)ccc4o3)cc2)c1 chembl_34 3.0 gram-positive +XOTBISYGTAMUJA-UHFFFAOYSA-N OC(c1ccc(-c2ccccc2F)cc1)c1cc2cc(-c3ccccc3F)ccc2o1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UZURWYXYRHXNDP-UHFFFAOYSA-N CC(=O)c1ccccc1-c1ccc(C(=O)c2cc3cc(-c4ccccc4C(C)=O)ccc3o2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VXTIPXMCAKYMJI-UHFFFAOYSA-N O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)cc1)c1cc2cc(-c3cccc([N+](=O)[O-])c3)ccc2o1 chembl_34 4.0 gram-positive +FVTZCBYAEJGBBM-ZDUSSCGKSA-N CCn1cc(C(=O)N2CCC[C@H]2C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XCNJVFYVDGAXRS-QGZVFWFLSA-N CCn1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ALPLYECZYAHXES-MRVPVSSYSA-N CCn1cc(C(=O)N[C@H](C)C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XCNJVFYVDGAXRS-KRWDZBQOSA-N CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LPPAFDRETPNAJM-AWEZNQCLSA-N CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KZWHHLLFUOKGPX-BMIGLBTASA-N CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O)C(=O)O chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UDYPFVVDGBSJJC-AWEZNQCLSA-N CCn1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ALPLYECZYAHXES-QMMMGPOBSA-N CCn1cc(C(=O)N[C@@H](C)C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LQGWNVCJKAQQJB-HNNXBMFYSA-N CCOC(=O)[C@@H]1CCCN1C(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UDVWINCUTBQVAY-LJQANCHMSA-N CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FPLHQHBLRFDGIL-SNVBAGLBSA-N CCOC(=O)[C@@H](C)NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UDVWINCUTBQVAY-IBGZPJMESA-N CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DPCYDJODMUVUIN-INIZCTEOSA-N CCOC(=O)[C@H](CC(C)C)NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DCXQZFZKQSBHPE-PXAZEXFGSA-N CCOC(=O)[C@@H](NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O)[C@H](C)CC chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DERJXYPIHGDTJR-INIZCTEOSA-N CCOC(=O)[C@@H](NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O)C(C)C chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FPLHQHBLRFDGIL-JTQLQIEISA-N CCOC(=O)[C@H](C)NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NGXFDFZHSQBTRM-LBPRGKRZSA-N O=C(O)[C@@H]1CCCN1C(=O)c1cnc2cc(C(F)(F)F)ccc2c1O chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +LHMPMAVHDPNAHI-MRXNPFEDSA-N O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cnc2cc(C(F)(F)F)ccc2c1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WVFGUOMJWGSMCY-ZCFIWIBFSA-N C[C@@H](NC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)C(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LHMPMAVHDPNAHI-INIZCTEOSA-N O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cnc2cc(C(F)(F)F)ccc2c1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +STKFBZCVZANFPI-ZDUSSCGKSA-N CC(C)C[C@H](NC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)C(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DAFHPZNUFFGPKP-OQPBUACISA-N CC[C@@H](C)[C@H](NC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)C(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AOEYJKSYRIJDKR-LBPRGKRZSA-N CC(C)[C@H](NC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)C(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WVFGUOMJWGSMCY-LURJTMIESA-N C[C@H](NC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)C(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GHAQQMYANSLWPI-UHFFFAOYSA-N CC(=O)Cc1ccc(C=O)o1 chembl_34 3.0 3.0 3.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] fungi +UDRVGRHJMREVOR-XDWIBSHNSA-N COC(C)(CC1O[C@H]2[C@H]3O[C@H](C(Cl)(Cl)Cl)O[C@H]3O[C@H]12)OC chembl_34 3.0 3.0 [] [] [] gram-positive +UDRVGRHJMREVOR-QRGRLYMRSA-N COC(C)(CC1O[C@H]2[C@H]3O[C@@H](C(Cl)(Cl)Cl)O[C@H]3O[C@H]12)OC chembl_34 3.0 3.0 [] [] [] gram-positive +PCBSJIFFYYLYEZ-HHXWRROTSA-N COC(C)(CC1O[C@H]2[C@H]3OC(C)(C)O[C@H]3O[C@H]12)OC chembl_34 2.5 3.0 [] ['Linear polyketides'] ['Polyketides'] gram-negative +UDRVGRHJMREVOR-MKAVVLCHSA-N COC(C)(CC1O[C@@H]2[C@H]3O[C@@H](C(Cl)(Cl)Cl)O[C@H]3O[C@H]12)OC chembl_34 3.0 3.0 [] [] [] gram-positive +TYVZUNOHYWUORN-UHFFFAOYSA-N O=C(c1ccncc1)n1nc(-c2ccc(O)cc2)cc1-c1cc2ccccc2oc1=O chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QBJXDJAPKWRERQ-UHFFFAOYSA-N O=C(c1ccncc1)n1nc(-c2ccccc2[N+](=O)[O-])cc1-c1cc2ccccc2oc1=O chembl_34 6.0 acid-fast +VEHHYNSMNNQXRW-UHFFFAOYSA-N O=C(c1ccncc1)n1nc(-c2ccc(F)cc2)cc1-c1cc2ccccc2oc1=O chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +LTWQZMDGHPDREE-UHFFFAOYSA-N COc1cccc(-c2cc(-c3cc4ccccc4oc3=O)n(C(=O)c3ccncc3)n2)c1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QQUXFLUAEKCVSG-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3cc4ccccc4oc3=O)n(C(=O)c3ccncc3)n2)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RLSITAOBYKRATH-UHFFFAOYSA-N O=C(c1ccncc1)n1nc(-c2cccc([N+](=O)[O-])c2)cc1-c1cc2ccccc2oc1=O chembl_34 6.0 acid-fast +IZCUEVHFADFFNA-UHFFFAOYSA-N O=C(c1ccncc1)n1nc(-c2ccc(Cl)cc2Cl)cc1-c1cc2ccccc2oc1=O chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +DOPYMXMJYHNUCU-UHFFFAOYSA-N CN(C)c1ccc(-c2cc(-c3cc4ccccc4oc3=O)n(C(=O)c3ccncc3)n2)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NDAIPICQNMELRT-UHFFFAOYSA-N O=C(c1ccncc1)n1nc(-c2ccc(Cl)cc2)cc1-c1cc2ccccc2oc1=O chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RBTYZAFIOJMHLT-UHFFFAOYSA-N COc1ccc(-c2cc(-c3cc4ccccc4oc3=O)n(C(=O)c3ccncc3)n2)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +HUCLVLSZQHSUFQ-UHFFFAOYSA-N O=C(c1ccncc1)n1nc(-c2ccccc2)cc1-c1cc2ccccc2oc1=O chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +VLUWXAXUFWOUPM-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2ccccc2)no1 chembl_34, spark 3.5 3.25 4.0 [] [] ['Alkaloids'] fungi +KLZDMWZPSYYOMH-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2nc3ccccc3s2)no1 chembl_34, spark 3.5 3.25 4.0 [] [] ['Alkaloids'] fungi +HRGOUXOEKMPRLJ-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2nc3ccccc3o2)no1 chembl_34, spark 3.5 3.25 4.0 [] [] [] fungi +ALVRSIIVBMUCBC-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2nc3ccccc3[nH]2)no1 chembl_34, spark 3.5 3.25 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SYVUOOKUXFLWCI-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2nnc(C)s2)no1 chembl_34, spark 3.5 3.25 4.0 [] [] ['Alkaloids'] fungi +IMXOIITYNLWIHL-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2)no1 chembl_34, spark 3.5 3.25 4.0 [] [] ['Alkaloids'] fungi +JVPYXSDLQKPLHW-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2nnnn2C)no1 chembl_34, spark 3.5 3.25 4.0 [] [] ['Alkaloids'] fungi +GZGBDUWWUDJDEJ-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2nncn2C)no1 chembl_34, spark 3.5 3.25 4.0 [] [] ['Alkaloids'] fungi +LWZZAPXREYFXAD-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2nc[nH]n2)no1 chembl_34, spark 3.5 3.25 4.0 [] [] ['Alkaloids'] fungi +WSPTVAYIMHKGCX-UHFFFAOYSA-N Cc1cc(NC(=O)CSc2nccn2C)no1 chembl_34, spark 3.5 3.25 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DKHLYTKSRDACOT-UHFFFAOYSA-N N#Cc1c(-c2ccc(O)cc2O)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N chembl_34 5.0 5.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HSLMTBJBOJRELZ-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(Nc4cc(=O)oc5ccccc45)cc3)nc(N)c2C#N)cc1OC chembl_34 5.5 5.0 5.0 5.0 gram-positive +QMNRBBCYLRFDIG-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(Nc4cc(=O)oc5ccccc45)cc3)nc(N)c2C#N)cc1 chembl_34 5.0 5.0 5.0 4.0 fungi +GIEWFQIZOJJLQV-UHFFFAOYSA-N N#Cc1c(-c2ccccc2Br)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N chembl_34 5.0 5.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +DLQHTIFWTPVZGM-UHFFFAOYSA-N N#Cc1c(-c2ccccc2O)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N chembl_34 5.0 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PIRWWVKCOAKENZ-UHFFFAOYSA-N N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N chembl_34 4.5 4.5 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OPDYGBGGVQXNQR-UHFFFAOYSA-N N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N chembl_34 5.0 5.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +RYJRZDGSFYKUSL-UHFFFAOYSA-N N#Cc1c(-c2ccc(F)cc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N chembl_34 5.5 6.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +GKIHITDQPNQOBC-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3ccc(Nc4cc(=O)oc5ccccc45)cc3)nc(N)c2C#N)cc1 chembl_34 5.0 5.0 5.0 4.0 fungi +FQZAXANSQJCDFM-UHFFFAOYSA-N N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N chembl_34 5.5 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SFPVEPMXZZOBLD-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)nc1N chembl_34 4.0 4.5 5.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PWRPCKXSRDJTEC-UHFFFAOYSA-N Nc1nc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc(-c2ccc(O)cc2O)n1 chembl_34 5.0 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VSASCJOIQJUJKN-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(Nc4cc(=O)oc5ccccc45)cc3)nc(N)n2)cc1OC chembl_34 5.0 5.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JDKJGPMLQAHGRP-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(Nc4cc(=O)oc5ccccc45)cc3)nc(N)n2)cc1 chembl_34 5.0 5.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FTRURMZGHLPCOY-UHFFFAOYSA-N Nc1nc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc(-c2ccccc2Br)n1 chembl_34 4.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YWPIEKYZQZFWBS-UHFFFAOYSA-N Nc1nc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc(-c2ccccc2O)n1 chembl_34 4.0 4.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SKMJSVMHZUDADM-UHFFFAOYSA-N Nc1nc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc(-c2ccc([N+](=O)[O-])cc2)n1 chembl_34 4.0 4.0 4.0 3.0 fungi +TXGPRIVKWZOCSW-UHFFFAOYSA-N Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)n1 chembl_34 4.0 5.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +OIRGOSFGTDMPKF-UHFFFAOYSA-N Nc1nc(-c2ccc(F)cc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)n1 chembl_34 5.0 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DMQCNFSOPHZREM-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3ccc(Nc4cc(=O)oc5ccccc45)cc3)nc(N)n2)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FGGRHLCTUXBADR-UHFFFAOYSA-N Nc1nc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc(-c2ccc(Cl)cc2Cl)n1 chembl_34 5.0 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WGQDJWUCTGXIMY-UHFFFAOYSA-N Nc1nc(-c2ccccc2)cc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)n1 chembl_34 4.0 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YYSOJCYWWLDLAO-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Nc3cc(=O)oc4ccccc34)cc2)CC1c1ccc(O)cc1O chembl_34 4.0 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VBOXWCDUYIGLTN-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Nc4cc(=O)oc5ccccc45)cc3)=NN2C(C)=O)cc1OC chembl_34 4.5 5.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +RGKMKFDAJGURAY-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Nc4cc(=O)oc5ccccc45)cc3)=NN2C(C)=O)cc1 chembl_34 4.0 4.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RBMHOCNFQAGWIY-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Nc3cc(=O)oc4ccccc34)cc2)CC1c1ccccc1Br chembl_34 4.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MBSMDYQGQUHBPC-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Nc3cc(=O)oc4ccccc34)cc2)CC1c1ccccc1O chembl_34 4.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NALNUSZYGBSUNL-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Nc3cc(=O)oc4ccccc34)cc2)CC1c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 3.0 fungi +VUAQKNHOBJTLMJ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Nc3cc(=O)oc4ccccc34)cc2)CC1c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +LYIJHNXNXOCODR-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Nc3cc(=O)oc4ccccc34)cc2)CC1c1ccc(F)cc1 chembl_34 5.0 4.5 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZTHVRUBPTHQYKI-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Nc3cc(=O)oc4ccccc34)cc2)CC1c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +TUTOBAPRBPKKFF-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Nc3cc(=O)oc4ccccc34)cc2)CC1c1ccc(Cl)cc1Cl chembl_34 5.0 4.5 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NCJZYQXUIOWIRV-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Nc3cc(=O)oc4ccccc34)cc2)CC1c1ccccc1 chembl_34 4.0 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KGWRCTADJJZBCH-XYOKQWHBSA-N O=C(/C=C/c1ccc(O)cc1O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 chembl_34 4.0 5.0 4.5 3.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LUCAMDQWQUFWOB-NTUHNPAUSA-N COc1ccc(/C=C/C(=O)c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc1OC chembl_34 4.5 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PMFSSQDLBPYZDD-OVCLIPMQSA-N COc1ccc(/C=C/C(=O)c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FOKRGANDUZEZLI-SDNWHVSQSA-N O=C(/C=C/c1ccccc1Br)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 chembl_34 4.0 4.0 4.0 3.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AUFLPYOEUFLOGV-SDNWHVSQSA-N O=C(/C=C/c1ccccc1O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 chembl_34 4.0 4.0 4.0 3.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LDEOIQWOCVCXOW-VGOFMYFVSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 chembl_34 4.0 4.0 4.0 3.0 fungi +ADDXPRVFQDNQIU-VGOFMYFVSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 chembl_34 4.0 4.0 4.0 3.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NRRZAEOAUGQNAV-VGOFMYFVSA-N O=C(/C=C/c1ccc(F)cc1)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 chembl_34 4.5 4.0 4.0 4.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ACYPFKKAIPDWFE-XNTDXEJSSA-N Cc1ccc(/C=C/C(=O)c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc1 chembl_34 4.0 4.0 4.0 3.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CRSLIANLSCFMLD-XYOKQWHBSA-N O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 chembl_34 4.5 4.0 4.0 3.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DSEZWXVJJKPTIH-XNTDXEJSSA-N O=C(/C=C/c1ccccc1)c1ccc(Nc2cc(=O)oc3ccccc23)cc1 chembl_34 4.0 4.0 4.0 3.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IPWOBTLDHXTOLI-UHFFFAOYSA-N C#CCN1C(=O)C2(SCC(=O)N2NC(=O)C(C)Oc2cc(Cl)c(Cl)cc2Cl)c2ccccc21 chembl_34 4.0 [] [] [] gram-positive +VAMDUIVNJDHYGF-UHFFFAOYSA-N CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CSC12C(=O)Nc1ccccc12 chembl_34 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KLIQTZFGKSFNME-UHFFFAOYSA-N CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CSC1(C)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HFISABVQHSRRQZ-UHFFFAOYSA-N Cc1ccc(C2(C)SCC(=O)N2NC(=O)C(C)Oc2cc(Cl)c(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RDWPUQNWCVJXGL-UHFFFAOYSA-N CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CSC1c1ccncc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PFDPPQZOUVJMBV-UHFFFAOYSA-N CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CSC1c1cccnc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HSCXOZFRQIUQGN-UHFFFAOYSA-N Cc1ccc(C2SCC(=O)N2NC(=O)C(C)Oc2cc(Cl)c(Cl)cc2Cl)o1 chembl_34 5.0 [] [] [] gram-positive +RMXOEEKDHVMHTP-UHFFFAOYSA-N Cc1ccc(C2SCC(=O)N2NC(=O)C(C)Oc2cc(Cl)c(Cl)cc2Cl)s1 chembl_34 5.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +STGWNCHDRNESAZ-UHFFFAOYSA-N CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CSC1c1cccs1 chembl_34 5.0 [] [] [] gram-positive +SCQLIQIBCHUZKS-UHFFFAOYSA-N CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +YIVIJOWQZLSOKZ-UHFFFAOYSA-N CC(=O)Nc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 chembl_34 4.0 4.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ARNWLZHXMQYQHD-UHFFFAOYSA-N CCOc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 chembl_34 5.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VKVPXBSEBOSYPZ-UHFFFAOYSA-N COc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 chembl_34 4.5 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IUXXFZHLKKAXKV-UHFFFAOYSA-N Cc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 chembl_34 4.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MJRPJIFAGJZOED-UHFFFAOYSA-N N#Cc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 chembl_34 4.5 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WTDSVUHKSRUITM-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1nc2ccc([N+](=O)[O-])cc2s1 chembl_34 4.0 4.0 4.0 4.0 fungi +GZGDZJMUSUMXAU-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1nc2ccc(I)cc2s1 chembl_34 4.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +CZTPLTVNZSRQHR-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1nc2ccc(F)cc2s1 chembl_34 5.0 4.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZIRMJCBSSDCQGO-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1nc2ccc(Br)cc2s1 chembl_34 5.5 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GNBFUUFKXHOSMO-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1nc2ccc(Cl)cc2s1 chembl_34 4.5 4.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NWHWGROHXJLZFI-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1nc2ccccc2s1 chembl_34 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PYTJKXVYIGIGMD-UHFFFAOYSA-N CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4oc3=O)o2)cc1 chembl_34 4.0 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WMMVOZUNERAUAA-UHFFFAOYSA-N CCOc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4oc3=O)o2)cc1 chembl_34 4.5 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +DVAYWUGOKYKJAZ-UHFFFAOYSA-N COc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4oc3=O)o2)cc1 chembl_34 4.5 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LWAXVVPOJCYCMU-UHFFFAOYSA-N Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4oc3=O)o2)cc1 chembl_34 4.0 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HYGATCPMGQMDMK-UHFFFAOYSA-N N#Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4oc3=O)o2)cc1 chembl_34 4.5 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MEZMIOOUIZDSPE-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 3.0 fungi +CKCKVWHHQLBSON-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1ccc(I)cc1 chembl_34 4.0 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +LGTZMSKCROWJCZ-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1ccc(F)cc1 chembl_34 4.5 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +BPECUWNSJXIWLH-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1ccc(Br)cc1 chembl_34 4.5 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QYIBZWWUVQANQM-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1ccc(Cl)cc1 chembl_34 4.5 4.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FXKWLEDITCXYDS-UHFFFAOYSA-N O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1ccccc1 chembl_34 4.0 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RWITXSXWYTWTEE-UHFFFAOYSA-N O=C(Oc1ccc2ccccc2c1)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WQEWWCBFKJEEDX-UHFFFAOYSA-N O=C(Oc1cccc2ccccc12)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 3.5 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VUIVOOLFVDVRQT-UHFFFAOYSA-N O=C(Oc1ccc(Br)cc1)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 4.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SYZSNENMNRSUAE-UHFFFAOYSA-N O=C(Oc1c(Cl)cc(Cl)cc1Cl)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 3.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KMUJUVAADHPVEC-UHFFFAOYSA-N O=C(Oc1ccc(Cl)cc1Cl)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MUOILEKPDCQKDJ-UHFFFAOYSA-N O=C(Oc1ccc(Cl)cc1)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AVPDJPPDLFTENO-UHFFFAOYSA-N O=C(Oc1ccccc1Cl)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AICCAURHEHPMEB-UHFFFAOYSA-N Cc1ccc(OC(=O)c2cc(-c3cc4ccccc4o3)nc3ccccc23)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UMCNSWHCEIOOOL-UHFFFAOYSA-N Cc1ccccc1OC(=O)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NLCYONAUPVCLOQ-UHFFFAOYSA-N O=C(Oc1ccccc1)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OZAZGCLDPOEQKQ-UHFFFAOYSA-N O=C(c1cc(-c2cc3ccccc3o2)nc2ccccc12)N1CCOCC1 chembl_34 4.0 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DZMCNTMPCSQNEV-UHFFFAOYSA-N Cc1nccn1C(=O)c1cc(-c2cc3ccccc3o2)nc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +ZFBNLNPUUNTCFN-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccc(O)cc2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +QUHZMAKNTYKYTF-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 3.0 3.25 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LKAUQNAUIHAIFE-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccc(F)cc2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 3.5 4.75 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VWTIXBOCUKNNHX-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2cccc(F)c2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 3.5 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OFVTXOFQPIWEEU-UHFFFAOYSA-N COc1ccc(-c2cc(-c3cc4cc(Cl)ccc4nc3Cl)nc(NC(=O)CN3CCOCC3)n2)cc1 chembl_34, spark 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +XIMKZMRQLNTVDC-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2O)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 3.0 3.25 3.0 [] [] ['Alkaloids'] gram-negative +CQQMWXNROHWXOW-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 fungi +OPCDBVXGTPYPKF-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2Cl)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AZVZUAPYEJEDRW-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2[N+](=O)[O-])cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.75 4.0 gram-negative +RUYOHISJZXAVIY-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 fungi +ABFAUPMWWYCMEA-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccccc2F)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CSBHJGDIYHTJET-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1nc(-c2ccc(Cl)cc2)cc(-c2cc3cc(Cl)ccc3nc2Cl)n1 chembl_34, spark 4.0 4.25 4.0 [] [] ['Alkaloids'] gram-negative +RRWGQAMZCVWION-RCZWDNKTSA-N O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc21 chembl_34 4.0 ['Naphthalenones'] ['Naphthalenes'] ['Polyketides'] acid-fast +UPAGMLGXJUDQSD-QHCPKHFHSA-N CCCCCCCCCCCCCC(=O)O[C@H]1CCC(=O)c2ccccc21 chembl_34 4.0 4.0 [] [] [] gram-negative +RVEAWFXRTOYLOK-INIZCTEOSA-N COc1cc(C(=O)O[C@H]2CCC(=O)c3ccccc32)cc(OC)c1OC chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZXBNGJCVJOGNPI-VWLOTQADSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CCC(=O)c2ccccc21 chembl_34 4.0 4.0 [] [] [] gram-negative +UXGXMFMMUKAXQJ-INIZCTEOSA-N O=C(O[C@H]1CCC(=O)c2ccccc21)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KRUDBHOKZNBBJK-KRWDZBQOSA-N COc1cccc(C(=O)O[C@H]2CCC(=O)c3ccccc32)c1 chembl_34 4.0 [] [] ['Polyketides'] acid-fast +BGPJTIXJFAGUIF-VIFPVBQESA-N O=C1CC[C@H](O)c2ccccc21 chembl_34 4.0 4.5 ['Naphthalenones'] ['Naphthalenes'] ['Polyketides'] acid-fast +NHTOLOWTTIZWPX-UHFFFAOYSA-N COc1ccc2cc(C(C)C(=O)NCc3n[nH]c(=S)n3N)ccc2c1 chembl_34 5.5 4.5 4.5 [] [] ['Alkaloids'] gram-positive +NMPCAGTZPTZFIL-UHFFFAOYSA-N COc1ccc2cc(C(C)C(=O)NCc3n[nH]c(=S)[nH]3)ccc2c1 chembl_34 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YKUZYJMNIWZRES-SRZZPIQSSA-N COc1ccc2cc(C(C)C3=N/C(=C/c4ccc(F)cc4)C(=O)O3)ccc2c1 chembl_34 5.0 4.5 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UGOOKPGYFRGNIE-UHFFFAOYSA-N COc1ccc2cc(C(C)C(=O)Nc3ccc4c(c3)Sc3ccccc3N4)ccc2c1 chembl_34 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZMWFPSKMVMLMCT-UHFFFAOYSA-N COc1ccc2cc(C(C)C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)ccc2c1 chembl_34 4.5 5.5 4.5 [] [] [] gram-negative +BNYWMNLKHDBFBY-UHFFFAOYSA-N COc1ccc2cc(C(C)C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)ccc2c1 chembl_34 6.0 4.5 5.0 [] [] [] gram-positive +UCOMQQICNANPTR-UHFFFAOYSA-N COc1ccc2cc(C(C)C(=O)Nc3ccc(C(=O)O)cc3)ccc2c1 chembl_34 6.0 5.5 4.5 [] [] [] gram-positive +NMTWSFDOIWKPQX-UHFFFAOYSA-N COc1ccc2cc(C(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)ccc2c1 chembl_34 6.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UQDRFOZJGWYTTQ-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccc(O)c(OC)c2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +SXQPQLWEVNQDTE-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccc(O)cc2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OBPQXTXLZHXTIO-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccccc2O)c1 chembl_34, spark 5.0 5.0 6.0 [] [] [] fungi +QVGMPXHQKMJSJC-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2cccc3cc(OC)ccc23)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +CCCBIPXNBGXILY-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccc(F)cc2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +NDBDUPYLUQKERC-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2cccnc2)c1 chembl_34, spark 5.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SERRJWGOWXMSIH-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccc(C)cc2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +ANGJSQPQFJXTQR-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccc(-c3ccccc3)cc2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QYOLPIDOZRTUGB-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccccc2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +IGSVNFUFGBDQGQ-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)c1 chembl_34, spark 5.0 5.0 5.0 fungi +XIXVWNFOHGPSQA-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccccc2OC)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +MXUVGJGVAVFIOZ-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2cc(OC)ccc2Br)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZNLFPCBTWVOJSY-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2cc(OC)ccc2Br)c(OC)c1 chembl_34, spark 5.0 5.0 6.0 [] [] [] fungi +BVIBVRVHQQEKFC-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccccc2Cl)c1 chembl_34, spark 5.0 5.25 5.0 [] [] [] gram-negative +FQFDMUPTSYXIMH-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2ccc(Cl)cc2)c1 chembl_34, spark 5.0 5.25 5.0 [] [] [] gram-negative +XSAAIZAQHZBPRH-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2c2cccc(Cl)c2)c1 chembl_34, spark 5.0 5.0 6.0 [] [] [] fungi +RIBODUXHFLUYSL-NVMNQCDNSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccc(O)c(OC)c2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +POFXSFANDNIILB-MFOYZWKCSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccc(O)cc2)c1 chembl_34, spark 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +WEOGFHJUNACYTM-MFOYZWKCSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccccc2O)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GTUMIIGFXWZLPN-UUYOSTAYSA-N COc1ccc(Br)c(C(=O)N/N=C\c2cccc3cc(OC)ccc23)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +FGNLBIOUMCZRJF-NVMNQCDNSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccc(F)cc2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +XTDGPGNYVPZXSB-MFOYZWKCSA-N COc1ccc(Br)c(C(=O)N/N=C\c2cccnc2)c1 chembl_34, spark 5.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YTJAQVWMYVAAHW-ZDLGFXPLSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccc(C)cc2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +JOSMSYCHUSYKFM-UCQKPKSFSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccc(-c3ccccc3)cc2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JSCYGHAWQSWNIS-YVLHZVERSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccccc2)c1 chembl_34, spark 5.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KUOOOTMHDLCBHH-MFOYZWKCSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccc([N+](=O)[O-])cc2)c1 chembl_34, spark 5.0 5.0 6.0 fungi +ZLBCBKKQQFLQIG-ZDLGFXPLSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccccc2OC)c1 chembl_34, spark 5.0 5.25 5.0 [] [] ['Alkaloids'] gram-negative +ZFWMCDWUFLDBDA-ZDLGFXPLSA-N COc1ccc(/C=N\NC(=O)c2cc(OC)ccc2Br)cc1 chembl_34, spark 5.0 5.25 5.0 [] [] ['Alkaloids'] gram-negative +DDZJJBXHIMHWOC-GRSHGNNSSA-N COc1ccc(/C=N\NC(=O)c2cc(OC)ccc2Br)c(OC)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BZMRYLRXNSHWMM-NVMNQCDNSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccccc2Cl)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZJAVYRKKEDYTCP-NVMNQCDNSA-N COc1ccc(Br)c(C(=O)N/N=C\c2ccc(Cl)cc2)c1 chembl_34, spark 5.0 5.25 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WMEOULKCDRCLHR-NVMNQCDNSA-N COc1ccc(Br)c(C(=O)N/N=C\c2cccc(Cl)c2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FDOQNEKCGTVVCN-UHFFFAOYSA-N COc1ccc(Br)c(C(=O)NN2C(=O)CSC2C2=C(Cl)c3ccccc3C(c3ccc(Cl)c(Cl)c3)C2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +VUHBHRSOCRWHAL-VVEOGCPPSA-N COc1ccc(Br)c(C(=O)N/N=C/C2=C(Cl)c3ccccc3C(c3ccc(Cl)c(Cl)c3)C2)c1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CVNKLBXLKRQBRY-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 [] [] [] gram-positive +MUJSCAUFPDHWCD-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(C)ccc2nc1Cl chembl_34, spark 4.0 3.0 3.0 [] [] [] gram-positive +GNMZVNJXPJNVIL-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +YLHIKAZDQUGXRM-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(OC)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +LRELFJDLGRNBCA-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(C)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +XLVSOSVKOHWAKK-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +HONRYPQJQAFXFP-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +ZMFRSOONWKHUSL-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(OC)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +XAMMDTHQQYGTGX-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(C)ccc2nc1Cl chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VVFOAJWYAZSGEV-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +UNGARPVVRWFFFA-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 4.0 3.0 4.0 [] [] [] fungi +FVYUBURIZPNIQN-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(OC)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +VJZHVOYZYSSZGA-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(C)ccc2nc1Cl chembl_34, spark 4.0 3.5 3.0 [] [] ['Terpenoids'] gram-positive +XPWIQMXURNGZAC-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +NUQNMVFAXKQVPF-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(OC)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +MXQXNRAKJFEGHV-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(C)ccc2nc1Cl chembl_34, spark 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +VXSBHNYNQBCPNE-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +DUYXWGFNNLYMMO-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccccc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(Cl)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.5 [] [] [] gram-positive +GLKHJIHMZLJLCM-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccccc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(C)ccc2nc1Cl chembl_34, spark 3.0 4.0 3.0 [] [] [] gram-negative +UCGFIPQIADEYRJ-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccccc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +MSNUSROVRVYLJC-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(OC)ccc2nc1Cl chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +GGVJYRJHIVAELF-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2ccccc2nc1Cl chembl_34, spark 4.0 4.0 [] [] [] gram-positive +JVPBUXJZDGSGOD-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2ccccc2nc1Cl chembl_34, spark 3.0 4.0 [] [] [] gram-negative +YTBMJQNXKMVMMD-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(Nc2ccccc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(OC)ccc2nc1Cl chembl_34, spark 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WLVIZDWMIUYCQM-UHFFFAOYSA-N CC(=O)NC12C=CC(=O)C=CC1c1c(cc(O)c(O)c1O)CC2C chembl_34 4.5 4.0 5.0 [] [] [] fungi +NOEGNKMFWQHSLB-UHFFFAOYSA-N O=Cc1ccc(CO)o1 chembl_34 4.0 3.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +NLTLUZQIRZJFHQ-CFRMEGHHSA-N Cc1ccc(/C=N\NCC(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)o1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GXUGINGJMNGTNY-MBTHVWNTSA-N Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)CN/N=C\c2c[nH]c3ccccc23)cc1 chembl_34 5.0 5.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PNPUFMXJXSPNLH-AFUMVMLFSA-N Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)CN/N=C/c2ccc(O)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LOOXHKVNPUGZBU-AFUMVMLFSA-N Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)CN/N=C/c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 5.0 5.0 5.0 fungi +CLBUUWOZTWBOGG-CVKSISIWSA-N COc1ccc(/C=N/NCC(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CIZNFNCGTYPXKL-IPPBACCNSA-N Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)CN/N=C/c2ccc(C(F)(F)F)cc2)cc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QSSYHYXBWHVLFB-VULFUBBASA-N Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)CN/N=C/c2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LXMUDERUKMCQEK-CVKSISIWSA-N Cc1ccc(/C=N/NCC(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PXURZFULDFMWHM-VULFUBBASA-N Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)CN/N=C/c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SOUGSVVQTUKFCC-MFKUBSTISA-N Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)CN/N=C/c2ccccc2)cc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KAJBRXHKGJKSLG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc(F)cc5)s4)CC3)cc21 chembl_34 5.5 4.0 5.0 [] [] ['Alkaloids'] gram-positive +PWWWZQWBMKDTNR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc(OC)cc5)s4)CC3)cc21 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WUJCJNBCKGELHG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc([N+](=O)[O-])cc5)s4)CC3)cc21 chembl_34 6.0 5.0 6.0 gram-positive +QCKYPYBCBAQVPO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc(Br)cc5)s4)CC3)cc21 chembl_34 5.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +FVCWDPLXAGSSNG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc(Cl)cc5)s4)CC3)cc21 chembl_34 5.5 4.0 6.0 [] [] ['Alkaloids'] acid-fast +ADKZXLADKRZOBP-UHFFFAOYSA-N O=C(CSc1nnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)s1)c1ccc(F)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] gram-positive +QIOYIXYGWFSTRF-UHFFFAOYSA-N COc1ccc(C(=O)CSc2nnc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)s2)cc1 chembl_34 6.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +WELPGQSGAOLFRK-UHFFFAOYSA-N O=C(CSc1nnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)s1)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 4.0 6.0 gram-positive +AHXXKCNXYFZACK-UHFFFAOYSA-N O=C(CSc1nnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)s1)c1ccc(Br)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +UYTSXMHQGFNRAF-UHFFFAOYSA-N O=C(CSc1nnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)s1)c1ccc(Cl)cc1 chembl_34 5.5 5.0 6.0 [] [] ['Alkaloids'] acid-fast +ZAQQOSDWHFKPCO-UHFFFAOYSA-N Cc1ccc(C(=O)CSc2nnc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)s2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YRBGGCGEDWMEIO-UHFFFAOYSA-N O=C(CSc1nnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)s1)c1ccccc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NBCZVGTWRRQYNH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc(C)cc5)s4)CC3)cc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DZSUTWCURJDTQC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccccc5)s4)CC3)cc21 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HBXGRCHNDTWYDV-KZHFWBEPSA-N COc1ccc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccc(Cl)cc2)cc1O chembl_34 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +AROAKMGUTMPCQP-KZHFWBEPSA-N COc1cc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccc(Cl)cc2)ccc1O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GMMIYJQXKRSOJQ-MUSIHDLKSA-N COc1ccc(OC)c(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccc(Cl)cc2)c1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NNNYFUPMCKJUHI-SCHRPIHLSA-N COc1ccc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZNXWTKYBSXACAS-KYMYYYNMSA-N COc1ccc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccc(C)cc2)cc1O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VYJIAKLWPFENBV-KYMYYYNMSA-N COc1cc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccc(C)cc2)ccc1O chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VIWYCKIFZYCSGP-WTKIWQQCSA-N COc1ccc(OC)c(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccc(C)cc2)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NORJZGYXZOQESZ-HLMATHERSA-N COc1ccc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccc(C)cc2)cc1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +ONBOCJJUMJXBQZ-NFRIGNNNSA-N COc1ccc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccccc2)cc1O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +VTPWKKLZDXCXNV-NFRIGNNNSA-N COc1cc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccccc2)ccc1O chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +HXIWFNHVSISJPE-HLMATHERSA-N COc1ccc(OC)c(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccccc2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HWZZMSSBEKKWEH-ROBZNLLGSA-N COc1ccc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccccc2)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WDGBMMVHVKEOPW-KZHFWBEPSA-N COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(Cl)cc2)cc1O chembl_34 4.5 4.0 5.0 [] [] ['Alkaloids'] fungi +TYSZNKBHZARFSB-KZHFWBEPSA-N COc1cc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(Cl)cc2)ccc1O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FWJNDGJSNRQYFA-MUSIHDLKSA-N COc1ccc(OC)c(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(Cl)cc2)c1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +JRNPAQFFHLOAFS-SCHRPIHLSA-N COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +VNKGYGCPQPYODV-KYMYYYNMSA-N COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(C)cc2)cc1O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CGCMKXOSENFKNG-KYMYYYNMSA-N COc1cc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(C)cc2)ccc1O chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZTZLZPWSWHODCE-WTKIWQQCSA-N COc1ccc(OC)c(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(C)cc2)c1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VYGGFXWEUBRBQQ-HLMATHERSA-N COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccc(C)cc2)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +XKBDQHAWEUPRMI-NFRIGNNNSA-N COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)cc1O chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +ZRCIVAWEYXRGNM-NFRIGNNNSA-N COc1cc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)ccc1O chembl_34 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +ZCRLKDHCQGXIPO-HLMATHERSA-N COc1ccc(OC)c(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)c1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +SZMQZRWYGQHNSW-ROBZNLLGSA-N COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LQQVVKNSODCJJU-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc3ccccc3cc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MHMDPJWMNQEOSM-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Br)c(Br)cc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FPJZWEODZOWEHF-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Br)ccc2oc1=O chembl_34 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +JEPNQDQPHCWEOD-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Cl)c(Cl)cc2oc1=O chembl_34 4.0 4.0 [] [] [] gram-positive +DFZIJDIVRPYUEC-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2cc(Cl)ccc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NBIPXBLYRCTXMY-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JIXKFDGMGBFRRP-UHFFFAOYSA-N O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc4ccccc4cc3oc2=O)C(=O)N1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AUJGQXCCJCZMJR-UHFFFAOYSA-N O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc(Br)c(Br)cc3oc2=O)C(=O)N1 chembl_34 4.0 4.0 [] [] [] gram-positive +RHDALHYFNZCIOA-UHFFFAOYSA-N O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc(Br)ccc3oc2=O)C(=O)N1 chembl_34 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NSLGTLFHKIGZNB-UHFFFAOYSA-N O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc(Cl)c(Cl)cc3oc2=O)C(=O)N1 chembl_34 4.0 4.0 [] [] [] gram-positive +KVSDTNMVQHABGR-UHFFFAOYSA-N O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc(Cl)ccc3oc2=O)C(=O)N1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VVKCSCJEYUSLPB-UHFFFAOYSA-N O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)C(=O)N1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GVNZPMLPVSKIEC-UHFFFAOYSA-N Clc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3c(Cl)cccc3s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SPWSPTAYFUGRCP-UHFFFAOYSA-N Clc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3cc(Cl)c(Cl)cc3s2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YUEOAANJESWRIW-UHFFFAOYSA-N O=[N+]([O-])c1cccc2sc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)nc12 chembl_34 3.0 acid-fast +ZVNFVACVPMHREH-UHFFFAOYSA-N Cc1cccc2sc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)nc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XZJXLTYSZZQKLM-UHFFFAOYSA-N Clc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(Cl)cc3s2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CRBSXHSEWRHPNJ-UHFFFAOYSA-N COc1ccc2nc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)sc2c1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PWOLMRUGEQILGL-UHFFFAOYSA-N Cc1ccc2nc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)sc2c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AMSKDYVAMNUOGG-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)sc2c1 chembl_34 3.0 acid-fast +UAELMXZREOHLCH-UHFFFAOYSA-N Clc1ccc(-c2nnc(-c3cccnc3)n2Nc2nc3ccc(Br)cc3s2)cc1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZOBZEPZQFJLUAY-UHFFFAOYSA-N Fc1ccc2nc(Nn3c(-c4ccc(Cl)cc4)nnc3-c3cccnc3)sc2c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JAHJWDNCTSUVSA-UHFFFAOYSA-N Clc1ccc(-c2nnc(-c3cccnc3)o2)cc1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MGNASNGOGNERKE-UHFFFAOYSA-N CCOC(=O)Cn1c(C(F)(F)C(F)(F)F)nc2cc(C(=O)c3ccccc3)ccc21 chembl_34 3.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GBTVFCRATBTKFS-UHFFFAOYSA-N CCOC(=O)Cn1c(C(F)(F)C(F)(F)F)nc2ccc(C(=O)c3ccccc3)cc21 chembl_34 3.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FWEYYOLEPUYIOP-UHFFFAOYSA-N CCOC(=O)Cn1c(C(F)(F)F)nc2cc(C(=O)c3ccccc3)ccc21 chembl_34 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SPGWTYGGBIKWJL-UHFFFAOYSA-N CCOC(=O)Cn1c(C(F)(F)F)nc2ccc(C(=O)c3ccccc3)cc21 chembl_34 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZNUCUOFLUHKQPS-UHFFFAOYSA-N CCOC(=O)Cn1c(C(F)(F)C(F)(F)F)nc2cc([N+](=O)[O-])ccc21 chembl_34 3.0 3.0 fungi +HQNKCRHDRGJPOC-UHFFFAOYSA-N CCOC(=O)Cn1c(C(F)(F)C(F)(F)F)nc2ccc([N+](=O)[O-])cc21 chembl_34 3.0 3.0 fungi +QYKKXKFWHXDJPM-UHFFFAOYSA-N O=[N+]([O-])c1ccc2c(c1)nc(C(F)(F)C(F)(F)F)n2CCCCl chembl_34 3.0 fungi +HJXMXUQXBHZVJV-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(C(F)(F)C(F)(F)F)n(CCCCCl)c2c1 chembl_34 3.0 fungi +DKCMNMNMANQYJL-UHFFFAOYSA-N CCOC(=O)Cn1c(C(F)(F)F)nc2cc([N+](=O)[O-])ccc21 chembl_34 3.0 3.0 3.0 fungi +NGQBZQJFTOOGFJ-UHFFFAOYSA-N CCOC(=O)Cn1c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc21 chembl_34 3.0 3.0 3.0 fungi +KBQQFGRLBCERKK-UHFFFAOYSA-N C#CCn1c(C(F)(F)F)nc2cc([N+](=O)[O-])ccc21 chembl_34 3.0 [] [] [] fungi +KZWVTHLDHWYVIY-UHFFFAOYSA-N C#CCn1c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc21 chembl_34 3.0 [] [] [] fungi +GHHYAKRRVCVQBM-UHFFFAOYSA-N N#CCn1c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc21 chembl_34 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OEKAVIGGPBEZSX-UHFFFAOYSA-N O=[N+]([O-])c1ccc2c(c1)nc(C(F)(F)F)n2CCCCCl chembl_34 3.0 3.0 3.0 fungi +CJQCHCCJLKIXBA-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(C(F)(F)F)n(CCCCCl)c2c1 chembl_34 3.0 3.0 fungi +WQQASVBILIRUMQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc2c(c1)nc(C(F)(F)F)n2CCCCl chembl_34 3.5 3.5 4.0 fungi +ZRBBAJVFBAODBU-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(C(F)(F)F)n(CCCCl)c2c1 chembl_34 3.5 3.0 3.0 gram-positive +UNEXZWFVRMJLRO-UHFFFAOYSA-N CCn1c(C(F)(F)F)nc2cc([N+](=O)[O-])ccc21 chembl_34 3.0 fungi +RIEXKZSNQCEZGL-UHFFFAOYSA-N CCn1c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc21 chembl_34 3.0 fungi +UROMWQFVDWPCRX-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c4nc(=S)[nH]n34)cc2)cc1 chembl_34 2.5 1.0 1.5 [] [] ['Alkaloids'] gram-positive +NSQWTLXLAYJLGU-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c4nc(=O)[nH]n34)cc2)cc1 chembl_34 1.0 1.0 1.0 [] [] ['Alkaloids'] fungi +FAYNQFCNVYYYEP-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(C3=Nc4ccccc4C4=NCCN34)cc2)cc1 chembl_34 2.0 1.0 1.0 [] [] [] gram-positive +LGRMPNQCOZYYOT-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-c3ccc(N)cc3)cc2)cc1 chembl_34 1.0 1.0 2.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CPRFNECFDFOUCI-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c4nc5ccccc5n34)cc2)cc1 chembl_34 2.0 2.0 1.0 [] [] ['Alkaloids'] gram-positive +IMANPTWHSJFPGZ-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-n3c(C)nc4ccccc4c3=O)cc2)cc1 chembl_34 1.0 1.0 1.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ISCNSTMYNHTQGH-ULIFNZDWSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3C3=NNC(=O)C3/N=N/c3ccccc3)cc2)cc1 chembl_34 1.5 1.0 1.5 [] [] ['Alkaloids'] fungi +DOVGZVYOTAWVIX-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-c3nccs3)cc2)cc1 chembl_34 2.0 1.0 1.0 [] [] [] gram-positive +PTXUDEIKFVLYGH-UHFFFAOYSA-N Cc1ccc(C2CC(c3ccc(-n4c(-c5ccc(OS(=O)(=O)c6ccc(C)cc6)cc5)nc5ccccc5c4=O)cc3)=NN2)cc1 chembl_34 2.5 1.5 [] [] ['Alkaloids'] gram-positive +CKADSVXNALEPLC-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(-n4c(-c5ccc(OS(=O)(=O)c6ccc(C)cc6)cc5)nc5ccccc5c4=O)cc3)=NN2)cc1 chembl_34 2.5 1.5 [] [] ['Alkaloids'] gram-positive +KXPVLPUHNZVVDI-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-c3ccc(C4=NNC(c5ccccc5)C4)cc3)cc2)cc1 chembl_34 2.5 1.5 [] [] ['Alkaloids'] gram-positive +TVNYMKJIQQEFBH-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nnnn3-c3ccccc3C(=O)O)cc2)cc1 chembl_34 2.0 1.0 1.0 [] [] ['Alkaloids'] gram-positive +JFLUTRGNTOGZFH-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)cc2)cc1 chembl_34 2.0 1.0 1.0 [] [] ['Alkaloids'] gram-positive +UAIVDNMXGHFJMS-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c(=O)n3-c3nc4ccccc4s3)cc2)cc1 chembl_34 2.0 1.0 1.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OOMQXBZSLPZFHO-KOZSXFMUSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3/C=N/NC(=N)N)c(=O)oc2c1 chembl_34 5.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CSPHJOFJUBURQZ-OCSSWDANSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3C3SCC(=O)N3c3ccccc3)c(=O)oc2c1 chembl_34 5.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +PPAQHYBJMJXYMX-FSJBWODESA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3C#N)c(=O)oc2c1 chembl_34 4.0 5.0 5.0 gram-negative +BQCPSMIESWQJRY-LCHFAGMQSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3/C=N/O)c(=O)oc2c1 chembl_34 4.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AJLWPBZGCIUQHA-WSDLNYQXSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3CO)c(=O)oc2c1 chembl_34 5.0 5.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +LPAWWZDYEXOMFK-WSDLNYQXSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3C=O)c(=O)oc2c1 chembl_34 5.0 5.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FUIMQNHIBGLTMN-UHFFFAOYSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3SC#N)c(=O)oc2c1 chembl_34 4.0 5.0 5.0 gram-negative +OKGLRSXRQDBKEL-UHFFFAOYSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3N=O)c(=O)oc2c1 chembl_34 4.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +FKWNUQZWDLQXKQ-UHFFFAOYSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3Br)c(=O)oc2c1 chembl_34 4.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +GLDLSVGXJZMBAW-UHFFFAOYSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3CN3CCCC3)c(=O)oc2c1 chembl_34 4.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +PRKHOEYSCFNTCT-UHFFFAOYSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3CN3CCCCC3)c(=O)oc2c1 chembl_34 4.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +DSNCXZYHZIYJCJ-UHFFFAOYSA-N CCN(CC)c1ccc2cc(-c3nc4sc(S(N)(=O)=O)nn4c3CN3CCOCC3)c(=O)oc2c1 chembl_34 4.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ZLTHZFRZJSQUNH-UHFFFAOYSA-N CCN(CC)c1ccc2cc(-c3cn4nc(S(N)(=O)=O)sc4n3)c(=O)oc2c1 chembl_34 4.0 5.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IDQVFXZQPGAVAM-GGVBUJAJSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 chembl_34, spark 4.0 4.0 ['Oleanane triterpenoids', 'Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +YDWCJJKFAQQHCV-FIFLTTCUSA-N COc1cc(OC)c(C(=O)/C=C/c2ccco2)cc1C(=O)/C=C/c1ccco1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LYQSLTQPACQRBS-UHFFFAOYSA-N O=c1cc(-c2ccco2)oc2cc3oc(-c4ccco4)cc(=O)c3cc12 chembl_34, spark 5.0 5.0 4.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FQLOOMYEOKJZCL-UHFFFAOYSA-N COc1cccc(-c2cc(=O)c3cc4c(=O)cc(-c5cccc(OC)c5)oc4cc3o2)c1 chembl_34, spark 4.0 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VAJCUPZKJQVAFX-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3cc4c(=O)cc(-c5cc(OC)c(OC)c(OC)c5)oc4cc3o2)cc(OC)c1OC chembl_34, spark 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WTBOQTPQGYKSEM-UHFFFAOYSA-N O=c1cc(-c2cccc(Cl)c2)oc2cc3oc(-c4cccc(Cl)c4)cc(=O)c3cc12 chembl_34, spark 5.0 4.25 4.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WSSIEDYHZQWYDW-UHFFFAOYSA-N O=c1cc(-c2ccc(Cl)cc2)oc2cc3oc(-c4ccc(Cl)cc4)cc(=O)c3cc12 chembl_34, spark 5.0 5.0 4.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MCLWASDUFLZLDF-KQQUZDAGSA-N O=C(/C=C/c1ccco1)c1cc(C(=O)/C=C/c2ccco2)c(O)cc1O chembl_34, spark 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZUUHRTRXDUHIDR-WGDLNXRISA-N COc1cccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3cccc(OC)c3)c(O)cc2O)c1 chembl_34, spark 4.0 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QMSOYQWPUQBWKV-FIFLTTCUSA-N COc1cc(/C=C/C(=O)c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(O)cc2O)cc(OC)c1OC chembl_34, spark 4.0 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BLDGKMNEEVXTHU-YDWXAUTNSA-N O=C(/C=C/c1ccc(Cl)cc1)c1cc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)cc1O chembl_34, spark 4.0 4.25 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XQJMTVSVYVVQMX-UHFFFAOYSA-N Cc1ccccc1-c1cc(=O)c2cc3c(=O)cc(-c4ccccc4C)oc3cc2o1 chembl_34, spark 4.0 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AWNUSASLTFVHSH-IWGRKNQJSA-N CCN(CC)c1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(N(CC)CC)cc3)c(O)cc2O)cc1 chembl_34, spark 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PZQWJHCPGJCZHN-KAVGSWPWSA-N CN(C)c1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(N(C)C)cc3)c(O)cc2O)cc1 chembl_34, spark 4.0 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CEAHUKPDTGFYCQ-FIFLTTCUSA-N O=C(/C=C/c1cccc(Cl)c1)c1cc(C(=O)/C=C/c2cccc(Cl)c2)c(O)cc1O chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UFCOFVQQQJBZLJ-WGDLNXRISA-N COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 chembl_34, spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZEALIXUZVXSYRI-MKICQXMISA-N COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)c(OC)cc2OC)cc1OC chembl_34, spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HGVJJJNQJAKJNI-UHFFFAOYSA-N CC(=O)c1cc(C(C)=O)c(OC(=O)c2ccccc2[N+](=O)[O-])cc1OC(=O)c1ccccc1[N+](=O)[O-] chembl_34, spark 4.0 4.0 gram-positive +COLVWYKWNHQYPI-UZLBHIALSA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc(C(=O)Nc2ccc(C)cc2)co1)C(C)C chembl_34, spark 4.0 4.75 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HHEOKFBRXLLBEO-ACJLOTCBSA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc(C(=O)Nc2ccc(F)cn2)co1)C(C)C chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +PCIHKGZQKNUHHP-KUHUBIRLSA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc(C(=O)Nc2ccc(F)cc2)co1)C(C)C chembl_34, spark 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OVVSGDSCMHDJDT-AEFFLSMTSA-N CCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)N2CCCCC2)co1)C(C)C chembl_34, spark 4.0 4.75 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +NSYOAAPDCOAOJB-WBVHZDCISA-N CCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)N(CC)CC)co1)C(C)C chembl_34, spark 4.5 4.75 [] [] ['Amino acids and Peptides'] gram-negative +URXQTBGDDBQJHH-UHFFFAOYSA-N CC(C)(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 5.5 [] [] [] fungi +GOWLARCWZRESHU-AQTBWJFISA-N C/C(=N/Nc1nc(C)cc(C)n1)c1ccccc1C chembl_34 5.0 [] [] ['Alkaloids'] fungi +IXEGDBGJNNDZCC-UHFFFAOYSA-N CNc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O chembl_34 5.0 [] [] [] fungi +DIIGHIFCUQUHHQ-UHFFFAOYSA-N CCOC(=O)Nc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O chembl_34 4.5 [] [] [] fungi +SVTMJUVCKOJPKH-UHFFFAOYSA-N CC(=O)Nc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O chembl_34 5.0 [] [] [] fungi +SLSTYRZZSZYBGP-UHFFFAOYSA-N CC(=O)Nc1oc2ccccc2c(=O)c1C(N)=O chembl_34 4.5 [] [] [] fungi +DAKOXNIZDSSABU-UHFFFAOYSA-N NC(=O)c1c(N)oc2c(Cl)cc(Cl)cc2c1=O chembl_34 4.0 [] [] ['Polyketides'] fungi +IRVVTWHOWIAOSK-UHFFFAOYSA-N NC(=O)c1c(N)oc2ccc(I)cc2c1=O chembl_34 5.0 [] [] ['Polyketides'] fungi +LKGLRYWAKBBONM-UHFFFAOYSA-N NC(=O)c1c(N)oc2ccc(Br)cc2c1=O chembl_34 6.0 [] [] ['Polyketides'] fungi +VPBZUJWYCLCZIH-UHFFFAOYSA-N NC(=O)c1c(N)oc2ccc(Cl)cc2c1=O chembl_34 5.5 [] [] ['Polyketides'] fungi +FGJFMEHJQPCJMD-UHFFFAOYSA-N NC(=O)c1c(N)oc2ccc(F)cc2c1=O chembl_34 5.0 [] [] ['Polyketides'] fungi +QRRRZFZQNYCYER-UHFFFAOYSA-N CCC(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 5.0 [] [] [] fungi +GECVFTJLNZTVTM-UHFFFAOYSA-N CC(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 4.0 [] [] [] fungi +WBFHJDSPAGZNRZ-UHFFFAOYSA-N Cc1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +LZYFQCWVUUUYEC-UHFFFAOYSA-N NC(=O)c1c(N)oc2ccccc2c1=O chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +OGPQJLHYYRXHRO-UHFFFAOYSA-N CCc1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +DHBZEIWPDQGTLM-UHFFFAOYSA-N CNC(=O)Nc1oc2ccc(C(C)(C)C)cc2c(=O)c1C(N)=O chembl_34 5.0 [] [] [] fungi +LMPISOZNRVZPGX-UHFFFAOYSA-N CCC(C)(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 5.0 [] [] [] fungi +OMJPLEUBERFOAU-UHFFFAOYSA-N CC(C)C(C)(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 6.0 [] [] [] fungi +UQFNBJQKTJFBEF-UHFFFAOYSA-N CCCC(C)(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 6.0 [] [] [] fungi +ZWQLJIJCCTUNLP-UHFFFAOYSA-N CCC(C)(CC)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 6.0 [] [] [] fungi +VPISPUMLMJOZQB-UHFFFAOYSA-N CCCCc1ccc2oc(N)c(C(N)=O)c(=O)c2c1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +UFFCRPUNHBSGJK-ZMSDIMECSA-N CC[C@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UFFCRPUNHBSGJK-VYDXJSESSA-N CC[C@@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UFFCRPUNHBSGJK-BFYDXBDKSA-N CC[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +DEIIFEDOBNMWDY-YQVWRLOYSA-N CC(C)C[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YDWXBLOQLSPXQY-ZHALLVOQSA-N CCCC[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QTYCMDBMOLSEAM-NXHRZFHOSA-N CC(C)[C@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QTYCMDBMOLSEAM-RYQLBKOJSA-N CC(C)[C@@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QTYCMDBMOLSEAM-NJAFHUGGSA-N CC(C)[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QTYCMDBMOLSEAM-CGTJXYLNSA-N CC(C)[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OKIGMIWWMUOWHE-JFIYKMOQSA-N CCC[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OKIGMIWWMUOWHE-BQFCYCMXSA-N CCC[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UFFCRPUNHBSGJK-ZOBUZTSGSA-N CC[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +CRRIXCGMTAQVGA-XNRPHZJLSA-N C[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CRRIXCGMTAQVGA-NOLJZWGESA-N C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QEEHVPIONMGPLD-HIFRSBDPSA-N O[C@]1(Cn2cncn2)CCC[C@@H]1Cc1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ONCZDRURRATYFI-TVJDWZFNSA-N CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1 chembl_34 6.0 [] [] [] fungi +USRKFGIXLGKMKU-ABAIWWIYSA-N CC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +ZLGYDHODHCRHMW-WHFNTLTKSA-N CC(=O)c1c(O)cc(O)c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +GWHQUBFEZSVTKH-VAWYXSNFSA-N COc1ccc2c(=O)cc(-c3ccccc3)oc2c1/C=C/C(C)(C)O chembl_34 3.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QSNBHLXYLHVCLT-ZJSXRUAMSA-N CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@@]12COc1ccc3c(=O)cc(-c4ccccc4)oc3c12 chembl_34 3.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QSNBHLXYLHVCLT-QPPBQGQZSA-N CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@]12COc1ccc3c(=O)cc(-c4ccccc4)oc3c12 chembl_34 3.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GSYOWSCKAJPSBU-UHFFFAOYSA-N CC(=O)OC(C1COc2ccc3c(=O)cc(-c4ccccc4)oc3c21)C(C)(C)O chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LHGFTPCSJJDEKV-UHFFFAOYSA-N CCNC(c1ccccc1-c1cn(-c2ccccc2)nc1-c1ccc(C)cc1)C(C)C chembl_34 4.5 [] [] ['Alkaloids'] fungi +PWJWVNUGXDCMKF-UHFFFAOYSA-N COc1ccc(-c2cc(O)c(-c3ccc(OC)cc3)c(OC)c2OC)cc1 chembl_34 4.0 4.5 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] fungi +WKBPZYKAUNRMKP-UHFFFAOYSA-N CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +RUGYNGIMTAFTLP-UHFFFAOYSA-N Cc1cc(C)n(-c2nc3ccccc3[nH]2)n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +RVJXZWPDMROVRK-UHFFFAOYSA-N CCNc1nc(NCC)nc(-n2nc(C)cc2C)n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BZPBXAFQGVLSFI-UHFFFAOYSA-N Cc1cc(C)n(-c2ccc(O)nn2)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NFKMSOIIAKQLBZ-UHFFFAOYSA-N Cc1cc(C)n(-c2ccc3ccccc3n2)n1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XSRALKWKAAJACR-UHFFFAOYSA-N Cc1nc(-n2nc(C)c(Br)c2C)nc(O)c1Br chembl_34 4.0 [] [] ['Alkaloids'] fungi +BPUGGJBTONTZGE-UHFFFAOYSA-N Cc1cc(C)n(-c2nc3ccccc3c(=O)[nH]2)n1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NVIXNXWBKSDOSA-UHFFFAOYSA-N Cc1cc(C)n(-c2nc(O)c3c(n2)CCCC3)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BKQSWBXHEMVUHM-UHFFFAOYSA-N Cc1cc(C)n(-c2nc(O)c3c(n2)CCC3)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GNOOGLWWKXLERX-UHFFFAOYSA-N CCCCCCc1c(C)nc(-n2nc(C)cc2C)nc1O chembl_34 5.0 [] ['Nicotinic acid alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +NWNGRRNQHUARFY-UHFFFAOYSA-N CCCCCc1c(C)nc(-n2nc(C)cc2C)nc1O chembl_34 5.0 [] ['Nicotinic acid alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +NMQAUYZYOLYJPQ-UHFFFAOYSA-N Cc1cc(C)n(-c2nc(C)c(CC(C)C)c(O)n2)n1 chembl_34 5.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +MBKDYPAPKXPVAY-UHFFFAOYSA-N CCCCc1c(C)nc(-n2nc(C)cc2C)nc1O chembl_34 5.0 [] ['Nicotinic acid alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +JOQIEWWXVOEUBE-UHFFFAOYSA-N Cc1cc(C)n(-c2nc(C)c(C)c(O)n2)n1 chembl_34 5.0 [] ['Tetramate alkaloids'] ['Alkaloids'] fungi +XIFVEJXUSTTZKD-UHFFFAOYSA-N Cc1cc(O)nc(-n2nc(C)cc2C)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VHKJQZWBWJYAOA-UHFFFAOYSA-N COc1cc(C)nc(-n2nc(C)cc2C)n1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OMMMBCKPHVLUTQ-UHFFFAOYSA-N Cc1cc(C)n(-c2nc(C)c(Cl)c(C)n2)n1 chembl_34 4.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +IZPSZHUGIUAOOM-UHFFFAOYSA-N Cc1cc(C)nc(-n2nc(C)c(Br)c2C)n1 chembl_34 4.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +VVRCOZDGHIMQDK-UHFFFAOYSA-N Cc1cc(C)nc(-n2nc(C)c(Cl)c2C)n1 chembl_34 4.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +SMKLPEWGHKHKDY-UHFFFAOYSA-N Cc1cc(C)nc(-n2nc(C(F)(F)F)cc2-c2ccccc2)n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VKHVFOOJYZHFPX-UHFFFAOYSA-N Cc1cc(C)nc(-n2nc(C)cc2-c2ccccc2)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VVRJRSUFTKWXQM-UHFFFAOYSA-N Cc1cc(C)nc(-n2nc(C(C)C)cc2C(C)C)n1 chembl_34 5.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +VLSQQDZMNSYUJM-UHFFFAOYSA-N CCCc1cc(CCC)n(-c2nc(C)cc(C)n2)n1 chembl_34 5.0 [] ['Nicotinic acid alkaloids', 'Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +XVDXJBXCHKNUKO-UHFFFAOYSA-N CCc1cc(CC)n(-c2ncccn2)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LLALCTWPMYUJAR-UHFFFAOYSA-N CCc1cc(CC)n(-c2nccc(C)n2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +USIVEVYVKFUVOJ-UHFFFAOYSA-N CCc1cc(CC)n(-c2nc(C)cc(C)n2)n1 chembl_34 5.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +ROADQOQDRNIJEV-UHFFFAOYSA-N CCc1cc(C)n(-c2nccc(C)n2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ICVOYIISIONDSH-UHFFFAOYSA-N CCc1cc(C)n(-c2nc(C)cc(C)n2)n1 chembl_34 4.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +DNHTVKNKQOZJIH-UHFFFAOYSA-N Cc1cc(C)n(-c2ncc3ccccc3n2)n1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +INABPRTYBURVHZ-UHFFFAOYSA-N Cc1cc(C)n(-c2nc(C)c3ccccc3n2)n1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NSZGZRADTSQJIW-UHFFFAOYSA-N Cc1cc(C)n(-c2nc(C)c(C)c(C)n2)n1 chembl_34 4.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +RRCVASHRQBWBFF-UHFFFAOYSA-N C=CCc1c(C)nn(-c2nc(C)cc(C)n2)c1C chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YXKJQAQLYRZVCZ-UHFFFAOYSA-N Cc1cc(C)nc(-n2nc(C)c(CC(C)C)c2C)n1 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +VGWIHERGCVXTBM-UHFFFAOYSA-N CCCc1c(C)nn(-c2nc(C)cc(C)n2)c1C chembl_34 5.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +QKHZNOXCXUNYHZ-UHFFFAOYSA-N CCc1c(C)nn(-c2nc(C)cc(C)n2)c1C chembl_34 4.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +XNHLLOLZKFKUPP-UHFFFAOYSA-N Cc1ccnc(-n2nc(C)c(C)c2C)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WERDPAHWQMSDKS-UHFFFAOYSA-N Cc1cc(C)nc(-n2nc(C)c(C)c2C)n1 chembl_34 4.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +XCSZZIJFASTZHO-UHFFFAOYSA-N Cc1nc(-n2nc(C)c(C)c2C)nc(C)c1C chembl_34 4.0 [] ['Peptide alkaloids', 'Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +DWZMFYARTYAIOT-UHFFFAOYSA-N Cc1cc(C)nc(-n2nc3c(c2C)CCCC3)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QHXRUOXRMBTLHQ-UHFFFAOYSA-N Cc1cc(C)nc(-n2ncc3ccccc32)n1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YDWXBLOQLSPXQY-LNLFQRSKSA-N CCCC[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DEIIFEDOBNMWDY-AOIWGVFYSA-N CC(C)C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn1cncn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QEEHVPIONMGPLD-DZGCQCFKSA-N O[C@@]1(Cn2cncn2)CCC[C@H]1Cc1ccc(Cl)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +HZJKXKUJVSEEFU-UHFFFAOYSA-N CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.0 fungi +MAXFWVVCPMQXMX-UHFFFAOYSA-N c1ccc(C2CC(=NNc3nc4ccccc4s3)CC(c3ccccc3)N2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VLKAMAAUJXOFSM-MWAVMZGNSA-N CC1/C(=N/Nc2nc3ccccc3s2)CC(c2ccccc2Cl)NC1c1ccccc1Cl chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LPYGEVVDKMRJEY-MWAVMZGNSA-N CC1/C(=N/Nc2nc3ccccc3s2)CC(c2ccc(Br)cc2)NC1c1ccc(Br)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NSTKUASNQYAXSP-BYNJWEBRSA-N CCC1/C(=N/Nc2nc3ccccc3s2)CC(c2ccccc2)NC1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +JVQNVPQGUYDNCV-SGWCAAJKSA-N CC1/C(=N/Nc2nc3ccccc3s2)CC(c2ccccc2)NC1c1ccccc1 chembl_34, spark 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +ZSKMKAHFXPTEBP-MWAVMZGNSA-N CC1/C(=N/Nc2nc3ccccc3s2)CC(c2ccc(F)cc2)NC1c1ccc(F)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +IDTFECYXSLOCNS-JJKYIXSRSA-N COc1ccc(C2C/C(=N\Nc3nc4ccccc4s3)C(C)C(c3ccc(OC)cc3)N2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IQGRZYOJFCNENG-MWAVMZGNSA-N CC1/C(=N/Nc2nc3ccccc3s2)CC(c2ccc(Cl)cc2)NC1c1ccc(Cl)cc1 chembl_34, spark 4.0 4.5 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +KPYKTJZLRGBKTQ-ZPUQHVIOSA-N O=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Br)cc1 chembl_34 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VAEHJHVYENQCDK-ZPUQHVIOSA-N O=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1 chembl_34 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VCTHWLOYQMEKHG-PDKFMDAKSA-N O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 3.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PUONKJCAZBJHHL-AAUSXKQESA-N O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 3.0 4.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +CBPGNEJLNIOISU-WTWSJCBWSA-N O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N[C@@H](Cc1cnc[nH]1)C(=O)O chembl_34 4.0 4.0 [] [] [] gram-positive +JRAFWXLDEKAPQP-UHFFFAOYSA-N S=C(SSC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] acid-fast +HDYYDSZLWRUMJK-UHFFFAOYSA-N O=C1C(=O)N(CCCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc([N+](=O)[O-])cc21 chembl_34, spark 4.0 4.5 acid-fast +LKXNJOKZQXNTTC-UHFFFAOYSA-N O=C1C(=O)N(CCCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(Br)cc21 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] acid-fast +YFIRUQMIGZIENB-UHFFFAOYSA-N O=C1C(=O)N(CCCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(Cl)cc21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-negative +CQLHBVDFXGZYCW-UHFFFAOYSA-N O=C1C(=O)N(CCCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc21 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] acid-fast +DOPKOXGJOKICAH-UHFFFAOYSA-N O=C1C(=O)N(CCCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 chembl_34, spark 3.0 4.0 [] [] ['Alkaloids'] acid-fast +RHFIWHOCSGMWDS-UHFFFAOYSA-N O=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc([N+](=O)[O-])cc21 chembl_34, spark 4.0 5.0 acid-fast +JXTMXOPSOWZCNR-UHFFFAOYSA-N O=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(Br)cc21 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] acid-fast +ORHWNGWVRAFPII-UHFFFAOYSA-N O=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(Cl)cc21 chembl_34, spark 3.0 4.0 [] [] ['Alkaloids'] acid-fast +BGCGXQRFSBKKHI-UHFFFAOYSA-N O=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc21 chembl_34, spark 4.0 5.5 [] [] ['Alkaloids'] acid-fast +IVVFJQDRGOUCTF-UHFFFAOYSA-N O=C1C(=O)N(CCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 chembl_34, spark 3.0 4.0 [] [] ['Alkaloids'] acid-fast +OXDRPJMNOJTYHC-JMIUGGIZSA-N O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3c2)SC1=S chembl_34 5.0 gram-positive +PZNDOHUEAVPBFM-JMIUGGIZSA-N O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OUXMAKRNSKRPJM-JMIUGGIZSA-N O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)SC1=S chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FPNHRCAYTLIDSS-JMIUGGIZSA-N O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DMBSMZCZORYHEF-JMIUGGIZSA-N O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4ccc(F)cc4)ccc3c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UBAHMHSEICDXHK-JJFYIABZSA-N COc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1OC chembl_34 5.0 [] [] [] gram-positive +HPIDBGAWJVILBF-NHDPSOOVSA-N COc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HJNJHKSENQOWFB-NHDPSOOVSA-N Cc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1 chembl_34 5.0 [] [] [] gram-positive +KISAPJIKSXNLMG-JAIQZWGSSA-N O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4ccccc4)ccc3c2)SC1=S chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HCHBFGJCEBGFAC-JMIUGGIZSA-N O=C(O)CN1C(=O)/C(=C/c2ccc3cc(OCc4cccc(Br)c4)ccc3c2)SC1=S chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SBRGDTDMHCRPGA-UUYOSTAYSA-N CN(C)c1ccc(COc2ccc3cc(/C=C4\SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1 chembl_34 4.0 [] [] [] gram-positive +LGOCCYFQOLSGKM-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(C(F)(F)F)cc(C(F)(F)F)nc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +HGRIIJNOUZWBLY-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(-c4ccc5ccccc5c4)cc(C(F)(F)F)c23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +ZDQCUHBTCANRJD-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +LAJJSAAZARPMIZ-UHFFFAOYSA-N COc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccccc4)nn(-c4ccc(S(N)(=O)=O)cc4)c3n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +ARQWHOVDVKTXKL-UHFFFAOYSA-N Cc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccccc4)nn(-c4ccc(S(N)(=O)=O)cc4)c3n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +YNDYENQWJQEEDX-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3c(C(F)(F)F)cc(-c4ccccc4)nc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +DTGLANFDWRVXRU-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3c(C(F)(F)F)cc(C(F)(F)F)nc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +WFSYDWYHMUSPGM-UHFFFAOYSA-N Cc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +ZRKLTFXGKOJIAB-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +WDOUBJVJQZMHJU-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(C(F)(F)F)cc(-c4ccsc4)nc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WFXPUPWBQIIJFQ-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(C(F)(F)F)cc(-c4ccc5ccccc5c4)nc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DRBNTSXTZWPQRB-UHFFFAOYSA-N Cc1cc(C(F)(F)F)c2c(-c3ccc(Cl)cc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BJAPMGJPBCZQES-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(-c4ccsc4)cc(C(F)(F)F)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CPWLFIKTTQDJQJ-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BXTPIOYKYSFLBU-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IXFGEXQDOWNGQA-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QIHJEYUCFCIPNG-UHFFFAOYSA-N COc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccc(C)cc4)nn(-c4ccc(S(N)(=O)=O)cc4)c3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BSGUVXMBCAGTQF-UHFFFAOYSA-N Cc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccc(C)cc4)nn(-c4ccc(S(N)(=O)=O)cc4)c3n2)cc1 chembl_34 4.0 [] [] [] gram-positive +VLFCUVWIDGRWOK-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(-c4ccccc4)cc(C(F)(F)F)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GZLDVLFHAOICHT-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(C(F)(F)F)cc(C(F)(F)F)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PUVJGRMMUNKCMT-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(C)cc(C(F)(F)F)c23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CUQCUSKOOFQNLJ-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3c(C(F)(F)F)cc(-c4ccsc4)nc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QUDAANDZEBHIHG-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3c(C(F)(F)F)cc(-c4ccc5ccccc5c4)nc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PBRSLSCZBOZLJY-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LNKPAQNDSCOUPS-SOFGYWHQSA-N O=C(/C=C/c1ccc(O)c(O)c1)NCCc1c[nH]c2ccccc12 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZRLYUFOWFPPSTD-QPJJXVBHSA-N COc1cc(/C=C/C(=O)NCCc2ccc(O)c(O)c2)ccc1O chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IEDBNTAKVGBZEP-VMPITWQZSA-N COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BAHCOLDSFFWEDT-BQYQJAHWSA-N COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccccc23)cc(OC)c1O chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UCWDBALBSLPPRN-LKUPDRCFSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZXZNNAHCMVEFDD-FSNWXROXSA-N COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1cc(OC)c(O)c(OC)c1 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KLJTYTYHMHMDQR-BLGFXRMMSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cc(OC)c(O)c(OC)c1 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AJXBUJJCNMFVCM-GPAKFWEMSA-N COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(O)c(OC)c1 chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BVWLKMJVIWZOCY-DHINHOHASA-N COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccc(O)c(OC)c1 chembl_34 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KSEBMYQBYZTDHS-HWKANZROSA-N COc1cc(/C=C/C(=O)O)ccc1O chembl_34 5.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +PCMORTLOPMLEFB-ONEGZZNKSA-N COc1cc(/C=C/C(=O)O)cc(OC)c1O chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +QAIPRVGONGVQAS-DUXPYHPUSA-N O=C(O)/C=C/c1ccc(O)c(O)c1 chembl_34, spark 4.0 4.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +FVTMOTNOENOKAZ-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2-c2cc(C)nn2-c2ccccc2)cc1 chembl_34 4.0 gram-positive +LBQJZAUGKRBMQP-UHFFFAOYSA-N Cc1cc(-c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(F)cc2)n(-c2ccccc2)n1 chembl_34 4.0 gram-positive +UHMWDRKLAMCIQR-UHFFFAOYSA-N Cc1cc(-c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccccc2)n(-c2ccccc2)n1 chembl_34 4.0 gram-positive +VQNVALWKNATBEW-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(C)nn2-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VSIMQGNTXCYRQT-UHFFFAOYSA-N Cc1cc(-c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1 chembl_34 4.0 gram-positive +PWQCMUQXSDHQSJ-UHFFFAOYSA-N Cc1cc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n(-c2ccccc2)n1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YJOSCMZATNKHDI-UHFFFAOYSA-N Cc1cc(-c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)n(-c2ccccc2)n1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NCVGIHFDPULECY-UHFFFAOYSA-N Cc1cc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n(-c2ccccc2)n1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IPHBHIBUMZXQBL-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(C)nn2-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SYGIWEJXYDBSTG-UHFFFAOYSA-N Cc1cc(-c2cn(-c3ccccc3)nc2-c2ccccc2)n(-c2ccccc2)n1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZVBWCOJRFBXZAX-ODLFYWEKSA-N COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2/C=C(\Br)C(C)=O)cc1 chembl_34 4.0 gram-positive +VUWRKTNPWCNTCQ-ZDLGFXPLSA-N CC(=O)/C(Br)=C/c1cn(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccc(F)cc1 chembl_34 4.0 gram-positive +KMQGKRZSXGUITG-WQRHYEAKSA-N CC(=O)/C(Br)=C/c1cn(-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 chembl_34 4.0 gram-positive +JEIUEFJKTPXTRJ-UNOMPAQXSA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\Br)C(C)=O)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KLTBDQSKQGDYLL-WQRHYEAKSA-N CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-positive +LEFYGPLMZMPVAC-WQRHYEAKSA-N CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 4.0 [] [] [] gram-positive +YKAHYZHUKNAKLS-WQRHYEAKSA-N CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WYWZZRMNYVBIFW-WQRHYEAKSA-N CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YOCIRKCSLSISNM-UNOMPAQXSA-N CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VWKJZJRAECRTFW-PDGQHHTCSA-N CC(=O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +USRFETHLUHIBCX-XYOKQWHBSA-N CO/N=C/CC(=O)c1ccc(OC)cc1 chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GEDIZRJBFHZDGF-NTUHNPAUSA-N COc1ccc(C(=O)C/C=N/NC(N)=S)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +GMSFTIRIXVLRSA-NTUHNPAUSA-N COc1ccc(C(=O)C/C=N/NC(N)=O)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +FAXFBDZYCOLREL-YRNVUSSQSA-N COc1ccc(C(=O)C/C=N/O)cc1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RERQKFGKHQZDHH-SREVYHEPSA-N COc1ccc(C(=O)/C=C\O)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VUQNHTJMLOVMMK-MDZDMXLPSA-N CCCC/C=C/CCCCCCCCCCCCCc1c(O)c(OC(C)=O)c(C)c(OC(C)=O)c1OC(C)=O chembl_34 4.5 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +GXDURRGUXLDZKN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O chembl_34, spark 4.0 4.0 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +VEDJQIBXAVLFEU-UHFFFAOYSA-N CCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O chembl_34, spark 5.0 4.5 4.5 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +DUAKFSAYFGGZAW-UHFFFAOYSA-N CCCCCCCC1=C(O)C(=O)C=C(O)C1=O chembl_34, spark 5.0 5.0 4.0 [] ['Aromatic polyketides'] ['Polyketides'] gram-positive +HPGCODPPZPKVIC-UHFFFAOYSA-N CCCCCC1=C(O)C(=O)C=C(O)C1=O chembl_34 4.0 [] ['Aromatic polyketides'] ['Polyketides'] acid-fast +HNLUOCXHVFBXDH-UHFFFAOYSA-N CCCC1=C(O)C(=O)C=C(O)C1=O chembl_34, spark 4.0 4.0 4.0 [] ['Aromatic polyketides'] ['Polyketides'] gram-positive +WJSQCAWGGRFZJK-UHFFFAOYSA-N CCC1=C(O)C(=O)C=C(O)C1=O chembl_34, spark 4.0 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +OMFNTGADVAMGHG-UHFFFAOYSA-N CCC1=C(O)C(=O)C(CC)=C(O)C1=O chembl_34 4.0 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +AUSJVHOZNUUITQ-UHFFFAOYSA-N CCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O chembl_34 5.0 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +IEUIGGZRQQCXTL-UHFFFAOYSA-N CCCCCCCCCCCC1=C(C(C)=O)C(=O)C=C(OC(C)=O)C1=O chembl_34 4.0 [] [] ['Polyketides'] acid-fast +IBXVSJQBCNVEGF-CMDGGOBGSA-N CCCC/C=C/CCCCCCCCCCCCCC1=C(C(C)=O)C(=O)C(C)=C(OC(C)=O)C1=O chembl_34 5.0 [] [] ['Polyketides'] acid-fast +FRAFMLCDGYVHNZ-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O chembl_34 4.0 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +KHBJLRRAMCJZLZ-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O chembl_34, spark 5.0 5.0 4.5 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +AMKNOBHCKRZHIO-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O chembl_34, spark 5.0 5.0 4.0 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +IRSFLDGTOHBADP-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O chembl_34 4.0 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +KXBQYMQMSNZAKO-UHFFFAOYSA-N O=C1CCc2nccc3c4ccccc4n1c23 chembl_34 4.5 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OHWGGYMUOMCLIM-UHFFFAOYSA-N COc1ccc2c(c1OC)C=NC1C2CCC2CC3OCOC3CC21.Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RKZINGVHBJRIMM-IJBJZOSASA-N C[C@]12CC(=O)CC(CO)(CO)C1CC[C@@]13CC4[C@@H](CC12)[C@@]4(C)C3 chembl_34 4.0 ['Trachylobane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +LKOWFJUNMDOBFF-HNTIVOJMSA-N C=C1CC23CCC4[C@](O)(CO)C[C@@H](O)C[C@]4(C)C2CCC1C3 chembl_34 4.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +PHKSUFCCGLWIMC-DZRVRJDOSA-N C[C@@H]1CCC2(CO)C(C(=O)O)=CCCC2[C@@]1(C)CCc1ccoc1 chembl_34 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +WKRMCULZWUPGIH-UHFFFAOYSA-N COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c2c1OC(C)(C)CC2 chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZYVBPTWKKGRSOZ-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c(OC)c(OC)c1OC chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FPOYZIKPNXUUMK-RFRULAFTSA-N c1c2c(cc3c1C1CCN4CCC[C@@]56CCN3[C@@]1(CC5)C46)OCO2 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NJSJFYHWZHZGFM-UHFFFAOYSA-N CC(C)CCc1cc2c(cc1O)OCC1c3cc(O)cc(CCC(C)C)c3OC21 chembl_34 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AYDFNNGMLSGMFJ-UHFFFAOYSA-N COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1C=O chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IOJDFBLITNGTRH-UHFFFAOYSA-N COc1ccc(C2Oc3cc(O)c(OC)c(O)c3C(=O)C2OC)cc1 chembl_34, spark 4.0 4.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WXLJGKYDDHEWRC-UHFFFAOYSA-N COc1cc(O)c(CCCc2ccccc2)c(O)c1OC chembl_34 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] acid-fast +IVOFAVIYEHHLAT-RMKNXTFCSA-N COc1cc(O)c(C/C=C/c2ccccc2)c(O)c1OC chembl_34 4.0 ['Cinnamoyl phenols'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +AKIMZFQYRCYHEW-VMPITWQZSA-N COc1cc(O)cc(O)c1C/C=C/c1ccccc1 chembl_34 4.0 ['Cinnamoyl phenols'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +HYTWSOGHGJKHFH-RMKNXTFCSA-N COc1cc(O)c(C/C=C/c2ccccc2)c(OC)c1 chembl_34 4.0 ['Cinnamoyl phenols'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +DMLHPCALHMPJHS-UHFFFAOYSA-N CC(=O)c1c(C)cc2cccc(O)c2c1O chembl_34 4.0 ['Naphthalenes and derivatives'] ['Naphthalenes'] ['Polyketides'] acid-fast +RHMXXJGYXNZAPX-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O chembl_34, spark 5.0 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KQWFKXIAVOXCLU-VOTSOKGWSA-N CCCC/C=C/CCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O chembl_34 4.0 ['Aromatic polyketides with side chains'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +WVHQJXPRVZBEFP-VOTSOKGWSA-N CCCC/C=C/CCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O chembl_34 4.0 ['Aromatic polyketides with side chains'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +CBVVHKLQTKLHEO-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2C2C3=C(NC(C)(c4cc(Cl)cc(I)c4O)NC3=O)Oc3c2c(C)nn3-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LBYWFXUQVRPBRJ-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(NC(C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 chembl_34 3.5 [] [] ['Alkaloids'] acid-fast +HBJGTQYHMVWZCN-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(NC(C)(c3ccc(O)c(Cl)c3O)NC1=O)O2 chembl_34 3.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XHBXQCPNROVKPY-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(NC(C)(c3cc(Cl)ccc3O)NC1=O)O2 chembl_34 3.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +IBHLSBQRYPPZFM-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2C2C3=C(NC(C)(c4cc(Cl)ccc4O)NC3=O)Oc3c2c(C)nn3-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UNTHYZYBPSBFLS-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(NC(C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JIXCEOPOYUFFSV-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(NC(C)(c3ccc(O)cc3O)NC1=O)O2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ISFQKNOYBDCWCD-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cn(-c3ccccc3)nc1-c1ccc(F)cc1)C1=C(NC(C)(c3cc(Cl)ccc3O)NC1=O)O2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SCOYRPVAVNZADG-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(NC(C)(c3cc(Cl)cc(I)c3O)NC1=O)O2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VIGKDECOPUEODR-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C(c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)C1=C(NC(C)(c3ccc(O)cc3O)NC1=O)O2 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BBDOYVLCTWWSSV-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2ccc(F)cc2)cc1 chembl_34 4.0 4.0 4.0 fungi +FAJTYAVLFLHHES-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2cc(Cl)ccc2Cl)cc1 chembl_34 4.0 3.0 4.0 fungi +KBMSLFINHFXTPA-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2ccccc2Cl)cc1 chembl_34 4.0 3.5 4.0 fungi +RSCBBFUCRTVNOE-UHFFFAOYSA-N CCOc1ccc(NCc2c([O-])on[n+]2-c2ccc(OC)cc2)cc1 chembl_34 4.0 4.0 4.0 fungi +MJFDAMLXMYIZCA-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2ccc(C)cc2)cc1 chembl_34 4.0 4.0 4.0 fungi +JTXHBFNZAZAKSM-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2ccc(Br)cc2)cc1 chembl_34 4.0 4.0 4.0 fungi +PDBVYXAFAJDVCL-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 4.0 fungi +LCLYFMOVNDEONH-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2ccccc2[N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 fungi +QWBVIMZDWIIMMN-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2ccc([N+](=O)[O-])cc2)cc1 chembl_34 3.5 4.0 4.0 fungi +CWKSISGGUMLDDY-UHFFFAOYSA-N COc1ccc(NCc2c([O-])on[n+]2-c2ccc(OC)cc2)cc1 chembl_34 4.0 4.0 4.0 fungi +LPSGGORVNDPNAY-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccccc3[N+](=O)[O-])nc3ccccc32)cc1 chembl_34 4.0 3.5 4.0 fungi +OPQKEYMEWLQYKW-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc32)cc1 chembl_34 3.5 4.0 4.0 fungi +PYCGTQWDBRRREK-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccc(OC)c([N+](=O)[O-])c3)nc3ccccc32)cc1 chembl_34 3.0 4.0 4.0 fungi +YKRSBELKZTXRCP-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccc(Cl)cc3)nc3ccccc32)cc1 chembl_34 4.0 3.5 4.0 fungi +AEPULGMFMQJQNW-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3cccc(Br)c3)nc3ccccc32)cc1 chembl_34 3.0 3.5 4.0 fungi +AARNFZNMLDPYNF-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccccc3Br)nc3ccccc32)cc1 chembl_34 3.5 4.0 4.0 fungi +FPSCFWFTYJVDCL-UHFFFAOYSA-N COc1ccc(-c2nc3ccccc3n2Cc2c([O-])on[n+]2-c2ccc(OC)cc2)cc1 chembl_34 4.0 4.0 4.0 fungi +DZGIMAFHIALSRG-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccc(Cl)cc3Cl)nc3ccccc32)cc1 chembl_34 3.0 4.0 4.0 fungi +KAWJFMMGQKDLHY-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2Cn2c(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)cc1 chembl_34 4.0 4.0 4.0 fungi +JVHBOKUJGHTQJJ-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2Cn2cnc3ccccc32)cc1 chembl_34 4.0 3.0 4.0 fungi +YSHSXQAIRBXDMK-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc(C#N)cc3s2)cc1 chembl_34 4.0 3.5 4.0 fungi +ARZGXCWLSVQQFJ-UHFFFAOYSA-N CCOc1ccc2nc(NCc3c([O-])on[n+]3-c3ccc(OC)cc3)sc2c1 chembl_34 4.0 4.0 4.0 fungi +KVRONEPVSUHITA-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc(OC)cc3s2)cc1 chembl_34 4.0 4.0 4.0 fungi +NIXOWBGNOJMLOT-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc(C)cc3s2)cc1 chembl_34 4.0 3.5 4.0 fungi +IJEWASGDKWIGRP-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc([N+](=O)[O-])cc3s2)cc1 chembl_34 4.0 4.0 4.0 fungi +YZVKAHOULFNAKJ-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2nc3cc([N+](=O)[O-])ccc3s2)cc1 chembl_34 3.0 3.5 4.0 fungi +RLGZLTJITBMDFU-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2nc3c([N+](=O)[O-])cccc3s2)cc1 chembl_34 5.0 4.0 5.0 fungi +GHOKFSPDYYKFBO-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc(Br)cc3s2)cc1 chembl_34 4.0 4.0 4.0 fungi +OLYQVKDLUGLHBJ-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc(Cl)cc3s2)cc1 chembl_34 4.0 4.0 4.0 fungi +MLLUAQQFGGNNAU-UHFFFAOYSA-N COc1ccc(-[n+]2noc([O-])c2CNc2nc3ccc(F)cc3s2)cc1 chembl_34 4.0 3.5 4.0 fungi +PENFLBSVPHLXFF-XNTDXEJSSA-N CCCCOc1ccc(C(=O)C/C=N/OC)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UBLXYZCALULEPU-GXDHUFHOSA-N CCO/N=C/CC(=O)c1ccc(OCC)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KGCUSWBNJOJFHW-UKTHLTGXSA-N CCOc1ccc(C(=O)C/C=N/OC)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JGWKHZOCLCPMLL-UKTHLTGXSA-N CCO/N=C/CC(=O)c1ccc(OC)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +COEGCDIYXNTOGF-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3cc(Cl)ccc3F)o2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +QBQAKKKWVFHOIS-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccccc3)o2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JGTYTAFMTRFBBH-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccccc3C(F)(F)F)o2)n1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +ITQMRLNYMLPAGT-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3)o2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +IACMGCCNLHFMGI-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)cc3)o2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +QLMUHAVTPNRBOY-OPEKNORGSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccccc3)n2/N=C/c2c(F)cccc2F)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +BVXWQFXTDHPHMV-OPEKNORGSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)cc3)n2/N=C/c2ccc(Cl)cc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WGDPZENCNONIEW-IPBVOBEMSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)n2/N=C/c2ccc(Cl)cc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +XKZMQXORVLZBRI-NSKAYECMSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3F)n2/N=C/c2ccc(Cl)cc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DLAAKZGJLBNUMT-OPEKNORGSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3)n2/N=C/c2ccc(F)cc2)n1 chembl_34 4.0 5.0 5.0 5.0 [] [] [] fungi +PHVKCSXNQXVRPI-OPEKNORGSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)cc3)n2/N=C/c2ccc(F)cc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +CXDQMRGBGKBCKO-IPBVOBEMSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)n2/N=C/c2ccc(F)cc2)n1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +OYCQBQKUVUCARI-NSKAYECMSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3F)n2/N=C/c2ccc(F)cc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +UMPGBYUSLBKCSB-NSKAYECMSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3)n2/N=C/c2c(F)cccc2F)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +XOFUAXXUEGSLGN-NSKAYECMSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)cc3)n2/N=C/c2c(F)cccc2F)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +OUNIOOMADKGXPP-VYVUJPJFSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)n2/N=C/c2c(F)cccc2F)n1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +SFLJTNBEOPZKRH-OXUBWTJQSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3F)n2/N=C/c2c(F)cccc2F)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +JVDLBRNAGCQJCP-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)n2-c2ccccc2)n1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +MRFQEDKCLCVXGZ-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3cc(Cl)ccc3F)n2-c2ccccc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FDUWNWOYUUKVCF-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3)n2-c2ccccc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +AWUDTCZUYTXKIB-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)n2-c2ccccc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FMGZVBXRCAEIQU-UHFFFAOYSA-N CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3F)n2-c2ccccc2)n1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SJGJCJLSSXJWOR-UHFFFAOYSA-N CCCCCC(C)COC(=O)c1ccncc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GVIRUSRKCCXDQL-UHFFFAOYSA-N O=c1oc2ccc3ccccc3c2cc1-c1ccc2c(=O)oc3ccc(Cl)cc3c2n1 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YANRYTWMQUWMAW-UHFFFAOYSA-N COc1cccc2cc(-c3ccc4c(=O)oc5ccc(Cl)cc5c4n3)c(=O)oc12 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KYXBXGVTXHHMSX-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1ccc2c(=O)oc3ccc(Cl)cc3c2n1 chembl_34, spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YQISLQAJUNEXGL-UHFFFAOYSA-N Cc1cccc2c1oc(=O)c1ccc(-c3cc4c(ccc5ccccc54)oc3=O)nc12 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UPXYDXYKCYTHFN-UHFFFAOYSA-N COc1cccc2cc(-c3ccc4c(=O)oc5c(C)cccc5c4n3)c(=O)oc12 chembl_34, spark 4.0 4.0 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IMHXKXUPILJXOW-UHFFFAOYSA-N Cc1cccc2c1oc(=O)c1ccc(-c3cc4ccccc4oc3=O)nc12 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OWHUVBNGSINPAT-UHFFFAOYSA-N Cc1ccc2oc(=O)c3ccc(-c4cc5c(ccc6ccccc65)oc4=O)nc3c2c1 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CGZIATLZUGOURN-UHFFFAOYSA-N COc1cccc2cc(-c3ccc4c(=O)oc5ccc(C)cc5c4n3)c(=O)oc12 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AZZXXDJGYVYUIE-UHFFFAOYSA-N Cc1ccc2oc(=O)c3ccc(-c4cc5ccccc5oc4=O)nc3c2c1 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PRXGWOLMEUCZTQ-UHFFFAOYSA-N O=c1oc2ccc3ccccc3c2cc1-c1ccc2c(=O)oc3ccccc3c2n1 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NYPBVRFHLBLNQA-UHFFFAOYSA-N COc1cccc2cc(-c3ccc4c(=O)oc5ccccc5c4n3)c(=O)oc12 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RENSMVBAODWGRA-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1ccc2c(=O)oc3ccccc3c2n1 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IQRQIJBAOPJXAM-UHFFFAOYSA-N CN(C)c1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HTENLMDDJFMKEU-UHFFFAOYSA-N O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 3.0 3.0 3.0 fungi +OFLHJXSVIHZQIU-UHFFFAOYSA-N O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccc(F)cc2)cc1 chembl_34 4.0 4.0 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XLNAJOPUHCTGRN-UHFFFAOYSA-N O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CKDUCHZSZWZSJI-UHFFFAOYSA-N O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccccc2)cc1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZOYRTCRIAFMWIM-UHFFFAOYSA-N O=C(CC(Nc1ccccc1)c1ccccc1)c1cc2ccccc2o1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MVVMLAMNFFOCTF-UHFFFAOYSA-N CN(C)c1ccc(C(CC(=O)c2cc3ccccc3oc2=O)Nc2ccc(C(=O)O)cc2)cc1 chembl_34 3.0 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IYWQFMWLBSENKU-UHFFFAOYSA-N O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3oc2=O)c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 3.0 3.0 3.0 fungi +NVMMHHCHIUCWHH-UHFFFAOYSA-N O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3oc2=O)c2ccc(F)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MFFAJQSLBKWVDQ-UHFFFAOYSA-N O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3oc2=O)c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FDSWGBMYPMHYCB-UHFFFAOYSA-N Cc1ccc(C(CC(=O)c2cc3ccccc3oc2=O)Nc2ccc(C(=O)O)cc2)cc1 chembl_34 3.0 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VZJBQJOXCLZGDN-UHFFFAOYSA-N O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3oc2=O)c2ccccc2)cc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JOOQNLLABYGUMX-UHFFFAOYSA-N O=C(CC(Nc1ccccc1)c1ccccc1)c1cc2ccccc2oc1=O chembl_34 3.0 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZJWVEOGRBSEPNV-UHFFFAOYSA-N COc1ccc(C(CC(=O)c2cc3ccccc3o2)Nc2ccc(C(=O)O)cc2)cc1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IAXOQHDCURAIBP-YWJLZIEFSA-N Cc1nn(CC(=O)N/N=c2\sc(-c3ccc(Cl)cc3)cn2-c2ccccc2)c(=O)n1/N=C/c1ccncc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YBGNBNCDVBLDMA-IZZDOVSWSA-N Cc1n[nH]c(=O)n1/N=C/c1ccncc1 chembl_34 3.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +INKCUSUEAGONSE-UHFFFAOYSA-N Cc1nn(-c2ccc(N)cc2F)c(=O)[nH]1 chembl_34 3.5 5.0 [] [] ['Alkaloids'] acid-fast +GZVJOLGNCRALNW-COOPMVRXSA-N Cc1nn(-c2ccc(/N=C3\SCC(=O)N3Cc3ccccc3)cc2F)c(=O)n1CCCn1ccnc1 chembl_34 3.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +VBNZALAAPWZKCE-UHFFFAOYSA-N Cc1nn(-c2ccc(NC(=S)NCc3ccccc3)cc2F)c(=O)n1CCCn1ccnc1 chembl_34 3.0 4.0 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +FSYALKKESCZJLK-UHFFFAOYSA-N Cc1nn(-c2ccc(N)cc2F)c(=O)n1CCCn1ccnc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +SOZSDBDYSNBCED-UHFFFAOYSA-N Cc1nn(-c2ccc([N+](=O)[O-])cc2F)c(=O)n1CCCn1ccnc1 chembl_34 3.0 fungi +SJVCWDGSPLMPGI-UHFFFAOYSA-N Cc1nn(CN2CCN(c3ccccc3)CC2)c(=O)n1CCCn1ccnc1 chembl_34 5.0 5.5 4.0 [] [] ['Alkaloids'] gram-negative +MQWHXHKNVPLFGT-UHFFFAOYSA-N Cc1nn(CN2CCCCC2)c(=O)n1CCCn1ccnc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +SCJFXKBEWCQTTC-UHFFFAOYSA-N Cc1nn(CN2CCOCC2)c(=O)n1CCCn1ccnc1 chembl_34 6.5 6.0 5.0 5.0 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +WTGUDEQHRMAZPA-UHFFFAOYSA-N Cc1nn(Cc2nnc(S)n2-c2ccccc2)c(=O)n1CCCn1ccnc1 chembl_34 3.0 4.0 ['Imidazole alkaloids', 'Purine alkaloids', 'Quinazoline alkaloids'] ['Pseudoalkaloids', 'Anthranilic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +PIAGODKJEQVJDQ-JVCXMKTPSA-N Cc1nn(CC(=O)N/N=c2\sc(-c3ccc(Cl)cc3)cn2-c2ccccc2)c(=O)n1CCCn1ccnc1 chembl_34 3.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +GFVDBMJNBJHXDH-UHFFFAOYSA-N Cc1nn(CC(=O)NNC(=S)Nc2ccccc2)c(=O)n1CCCn1ccnc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +JGYUAJAJTMOGFJ-UHFFFAOYSA-N Cc1n[nH]c(=O)n1CCCn1ccnc1 chembl_34 3.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +SWFDSIZKMIJSFW-RGVLZGJSSA-N Cc1nn(Cc2nnc(S)n2-c2ccccc2)c(=O)n1/N=C/c1ccncc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CBBYEIMMHUCRFH-OIEABDAFSA-N COc1ccc(/C=N/NC(=O)Cn2nc(C)n(/N=C/c3ccncc3)c2=O)cc1O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GTTXTLNKRSBJMA-XHQRYOPUSA-N COc1ccc(/C=N/NC(=O)Cn2nc(C)n(/N=C/c3ccncc3)c2=O)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PAHOKZQXHVZFIK-QSXSYNPSSA-N Cc1nn(CC(=O)N/N=C/c2ccccc2O)c(=O)n1/N=C/c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XMKIQPNXQYYHLE-MKMNVTDBSA-N Cc1nn(CC(=O)NN)c(=O)n1/N=C/c1ccncc1 chembl_34 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CHTQGTQAWFRXST-OVCLIPMQSA-N CCOC(=O)Cn1nc(C)n(/N=C/c2ccncc2)c1=O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QJBIGKMWEBECFK-UVHMKAGCSA-N Cc1nn(-c2ccc(/N=C/c3c(Cl)cccc3Cl)cc2F)c(=O)n1CCCn1ccnc1 chembl_34 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +KTDVQSLWPFGRBK-UHFFFAOYSA-N Cc1nn(CNCCN2CCNCC2)c(=O)n1CCCn1ccnc1 chembl_34 4.0 5.0 4.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +LOLUBKWTKFUGQO-UHFFFAOYSA-N Cc1nn(CNCc2ccco2)c(=O)n1CCCn1ccnc1 chembl_34 4.0 3.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +GCRPWVVAWRNTMJ-UHFFFAOYSA-N CCOC(=O)n1nc(C)n(CCCn2ccnc2)c1=O chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +QAWBELSLOOLHNG-VULFUBBASA-N Cc1nn(-c2ccc(/N=C/c3ccc(Br)cc3)cc2F)c(=O)n1CCCn1ccnc1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +RYTIGKVMYOGUCT-UHFFFAOYSA-N Cc1nn(CNC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(=O)n1CCCn1ccnc1 chembl_34 4.0 4.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] acid-fast +IFOUNUARLVOGNF-NMWGTECJSA-N Cc1nn(CC(=O)N/N=C2\SCC(=O)N2c2ccccc2)c(=O)n1CCCn1ccnc1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +KREFXUTXRDUORC-UHFFFAOYSA-N Cc1nn(CC(=O)NN)c(=O)n1CCCn1ccnc1 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +WWYDCJGIJYABMT-PKNBQFBNSA-N O=C(/C=C/c1ccccc1[N+](=O)[O-])c1cc2c(ccc3ccccc32)oc1=O chembl_34 3.5 3.5 3.5 4.0 acid-fast +RIUHIBIWHUVSTE-YRNVUSSQSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cc2c(ccc3ccccc32)oc1=O chembl_34 4.0 4.0 4.0 4.0 fungi +FEQRAKTXSNFWHG-YRNVUSSQSA-N O=C(/C=C/c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O chembl_34 4.0 4.0 4.0 5.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KJTDFYYBPQOVJP-YRNVUSSQSA-N O=C(/C=C/c1ccc(O)cc1)c1cc2c(ccc3ccccc32)oc1=O chembl_34 3.0 4.0 3.5 4.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BXKIGVHUKPFUCL-CSKARUKUSA-N O=C(/C=C/c1cccc(O)c1)c1cc2c(ccc3ccccc32)oc1=O chembl_34 3.5 3.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KICFWGYQBRYVGX-ZRDIBKRKSA-N O=C(/C=C/c1ccccc1)c1cc2c(ccc3ccccc32)oc1=O chembl_34 3.0 3.0 3.5 4.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LBKINKYNOXLEAG-INKHBPHZSA-N CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GVWSSMHSGVZROR-XHLNEMQHSA-N CCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IQERYVBKMISTOL-ZXVVBBHZSA-N CCCCCCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FHQZPFKGDKMBRN-KOEQRZSOSA-N CCCCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HNUZKMOYKANULE-HZHRSRAPSA-N CCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CEVOPTJUUNNMPV-HYARGMPZSA-N CCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RPJDUMWATYTIOM-OVCLIPMQSA-N Oc1ccc(/C=N/Cc2cccnc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IGAHZWNORAFOBI-UHFFFAOYSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)NN)s2)cc1 chembl_34, spark 3.0 3.0 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +HFYGVBNPBMGKGF-ROMGYVFFSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\SCC(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 3.0 3.75 3.0 [] [] ['Alkaloids'] gram-negative +FHMXCEPTSUNZBH-UHFFFAOYSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)NNC(=S)Nc3ccccc3)s2)cc1 chembl_34, spark 3.0 3.0 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +DMOMVDBNJWUUFJ-MAGWUSJRSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccccc4[N+](=O)[O-])C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 3.5 3.25 4.0 fungi +IFXBZXRDXNQIOT-POXWXXNJSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccc(F)cc4)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 3.5 3.25 3.0 [] [] ['Alkaloids'] gram-positive +UZIWWAUVLBJGAG-MAGWUSJRSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccc([N+](=O)[O-])cc4)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 3.0 3.75 3.0 gram-negative +XUZJOXWWDHMDAJ-POXWXXNJSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccc(Cl)cc4)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-positive +VAQMRUCQOIFUAO-GYROMUKQSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccccc4)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 3.5 3.75 3.0 [] [] ['Alkaloids'] gram-negative +CGKUZGCLGRLNTI-POXWXXNJSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccccc4Cl)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +ZWYVCFQQHDOPHY-JLFGYZAPSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4cccc(OC)c4)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +USRBOSJESKJNOK-MAGWUSJRSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4cccc(O)c4)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KGINLVMKKCPKLT-MAGWUSJRSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccccc4O)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DUDWIYZDQUVJPK-JLFGYZAPSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4cccc(C)c4)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KLWPALWNUQAUNP-MAGWUSJRSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccc(O)cc4)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NDKHIZJFSLXDGJ-JLFGYZAPSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccccc4C)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +AVVQJGCQYNVYFB-JLFGYZAPSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccccc4OC)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FHAOUZPRGCZZKH-JLFGYZAPSA-N COc1ccc(/C=C2\S/C(=N\NC(=O)c3sc(NC(=O)c4ccc(OC)cc4)nc3C)N(c3ccccc3)C2=O)cc1 chembl_34, spark 4.0 4.75 4.0 [] [] ['Alkaloids'] gram-negative +LPPFNHRZLHFCSL-JLFGYZAPSA-N COc1ccc(C(=O)Nc2nc(C)c(C(=O)N/N=C3\S/C(=C\c4ccc(C)cc4)C(=O)N3c3ccccc3)s2)cc1 chembl_34, spark 4.0 4.75 5.0 [] [] ['Alkaloids'] fungi +QYUGZUATPBAZOR-UHFFFAOYSA-N Cn1cc(CCCNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c2cc(OC(F)(F)F)ccc21 chembl_34, spark 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KUCGHXAATHVXMU-UHFFFAOYSA-N Cn1cc(CCC(=O)NCCCc2c[nH]c3ccc(Cl)cc23)c2cc(Cl)ccc21 chembl_34, spark 5.0 5.0 5.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GFKMSOROBVNQIT-UHFFFAOYSA-N Cc1c(CCCNC(=O)CCc2cn(C)c3ccc(Cl)cc23)c2cc(OC(F)(F)F)ccc2n1C chembl_34, spark 5.0 5.0 5.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LOJOEGUQVFENGJ-UHFFFAOYSA-N Cn1cc(CCC(=O)NCCCc2c[nH]c3ccc(OC(F)(F)F)cc23)c2cc(Cl)ccc21 chembl_34, spark 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DYECHWNWVQQZKY-UHFFFAOYSA-N Cn1cc(CCCNC(=O)CCc2cn(C)c3ccc(Cl)cc23)c2cc(Cl)ccc21 chembl_34, spark 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WUVBIOYVNVNBDA-UHFFFAOYSA-N Cn1cc(CCC(=O)NCc2c[nH]c3ccc(Cl)cc23)c2cc(Cl)ccc21 chembl_34, spark 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LDTHATWVRMFRTP-UHFFFAOYSA-N O=C(CCc1c[nH]c2ccc(Cl)cc12)NCc1c[nH]c2ccc(Cl)cc12 chembl_34, spark 5.0 5.0 5.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UXMIWRJRBXHXLU-UHFFFAOYSA-N Cn1cc(CCC(=O)NCc2c[nH]c3ccc(OC(F)(F)F)cc23)c2cc(Cl)ccc21 chembl_34, spark 5.0 5.0 5.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QSOJQTQABIEMKK-UHFFFAOYSA-N Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CNC(=O)CCc1c[nH]c2ccc(Cl)cc12 chembl_34, spark 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OLLZIBKCXFHLLE-UHFFFAOYSA-N Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCCNC(=O)CCc1c[nH]c2ccc(Cl)cc12 chembl_34, spark 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZPDJASCEFBYDBJ-UHFFFAOYSA-N Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CNC(=O)CCc1cn(C)c2ccc(Cl)cc12 chembl_34, spark 5.0 5.0 5.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KQWKQRRMUUZNKI-UHFFFAOYSA-N Cn1cc(CCC(=O)NCc2cn(C)c3ccc(Cl)cc23)c2cc(Cl)ccc21 chembl_34, spark 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KEASJTQEEIHLFM-UHFFFAOYSA-N O=C(CCc1c[nH]c2ccc(Cl)cc12)NCc1c[nH]c2ccc(OC(F)(F)F)cc12 chembl_34, spark 5.0 5.0 5.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XXELNWQEQGVYNX-UHFFFAOYSA-N Cc1c(CCCNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c2cc(OC(F)(F)F)ccc2n1C chembl_34, spark 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LQZSLFRVGXJTPP-UHFFFAOYSA-N Cc1c(CNC(=O)CCc2cn(C)c3ccc(Cl)cc23)c2cc(OC(F)(F)F)ccc2n1C chembl_34, spark 5.0 5.0 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SMZVGXHKTQSOKV-UHFFFAOYSA-N Cn1cc(CNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c2cc(Cl)ccc21 chembl_34, spark 5.0 5.0 5.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WODVFGCVOCCPSW-UHFFFAOYSA-N Cc1c(CNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c2cc(OC(F)(F)F)ccc2n1C chembl_34, spark 5.0 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QKRXUTQOBAYMNK-UHFFFAOYSA-N Cn1cc(CCCNC(=O)CCc2c[nH]c3ccc(Cl)cc23)c2cc(Cl)ccc21 chembl_34, spark 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CFSQVYCJRXCSHD-UHFFFAOYSA-N O=C(CCc1c[nH]c2ccc(Cl)cc12)NCCCc1c[nH]c2ccc(OC(F)(F)F)cc12 chembl_34, spark 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WGRAJIMLOPCHNT-UHFFFAOYSA-N O=C(CCc1c[nH]c2ccc(Cl)cc12)NCCCc1c[nH]c2ccc(Cl)cc12 chembl_34, spark 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YYUFUJGRYWKLFH-JJIBRWJFSA-N CCn1cc(C(=O)N/N=C2\CC3CCC2(C)C3(C)C)c(=O)c2ccc(C)nc21 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DFJXENPTGLEKTN-OBGWFSINSA-N C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccncc2)C1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DRRCYXTXGVMYGZ-AQTBWJFISA-N CC12CCC(C/C1=N/NC(=O)c1ccncc1)C2(C)C chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XEQDIYFISIVSCK-UHFFFAOYSA-N Cc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc45)CC3)n2)cc1 chembl_34 5.0 5.0 gram-positive +YNPMZALNNAVHAN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc(O)cc3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc45)CC3)n2)cc1 chembl_34 5.0 4.0 gram-positive +YGWZYMYMLMHCGT-UHFFFAOYSA-N NCCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc34)CC2)n1 chembl_34 5.0 5.0 gram-positive +LWCWGJNXYXUOIJ-UHFFFAOYSA-N NC(=O)NNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc34)CC2)n1 chembl_34 5.0 5.0 gram-positive +VPWXRXQOVMSQRD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc45)CC3)n2)cc1 chembl_34 5.0 5.0 gram-positive +VCFYSSGJIBRSOQ-UHFFFAOYSA-N Cc1ccccc1Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc34)CC2)n1 chembl_34 5.0 5.0 gram-positive +RSHGAEAVXNXULX-UHFFFAOYSA-N NC(=S)NNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc34)CC2)n1 chembl_34 5.0 5.0 gram-positive +IDMVFZAMIZCVRE-UHFFFAOYSA-N NNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc34)CC2)n1.O chembl_34 5.0 5.0 gram-positive +KNAOADULTXHJEI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc45)CC3)n2)cc1 chembl_34 6.0 5.0 gram-positive +RYYDAQHYGGXKSY-UHFFFAOYSA-N Nc1nc(-c2ccccc2)cc(-c2ccc(-n3ccnc3)cc2)n1 chembl_34 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GNVXNDXHKGCINN-UHFFFAOYSA-N Nc1nc(-c2ccc(I)cc2)cc(-c2ccc(-n3ccnc3)cc2)n1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +VUAGHHMAXKPFGS-UHFFFAOYSA-N Nc1nc(-c2ccc(F)cc2)cc(-c2ccc(-n3ccnc3)cc2)n1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +HBVCQMATKYFCRM-UHFFFAOYSA-N COc1cc(-c2cc(-c3ccc(-n4ccnc4)cc3)nc(N)n2)ccc1OO chembl_34 3.0 [] [] ['Alkaloids'] fungi +JXSKGHZELRNZQD-UHFFFAOYSA-N COc1cccc(-c2cc(-c3ccc(-n4ccnc4)cc3)nc(N)n2)c1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BRDBCVCOHWIIBP-UHFFFAOYSA-N Nc1nc(-c2ccc(Br)cc2)cc(-c2ccc(-n3ccnc3)cc2)n1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +MQVXEQOHYVMICW-UHFFFAOYSA-N Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc(-n3ccnc3)cc2)n1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +ZBTPLBYWNVMISC-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(-n4ccnc4)cc3)nc(N)n2)cc1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CODAQZKCYATQDP-UHFFFAOYSA-N Nc1nc(-c2ccc(-n3ccnc3)cc2)cc(-c2ccc(Cl)cc2Cl)n1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +PXVQXAKVVXJPSX-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=S)NC2CCCCC2)CC1 chembl_34, spark 4.0 4.75 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JHNIFOMTRRBKGA-UHFFFAOYSA-N COc1ccccc1NC(=S)Nc1cc2c(Sc3nnc(-c4cccnc4)o3)ncnc2cc1N1CCN(C)CC1 chembl_34, spark 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GIJOMQBGXSDTNP-UHFFFAOYSA-N Cc1ccc(NC(=S)Nc2cc3c(Sc4nnc(-c5cccnc5)o4)ncnc3cc2N2CCN(C)CC2)cc1 chembl_34, spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DOAWKAMHVQVGKO-UHFFFAOYSA-N Cc1cccc(NC(=S)Nc2cc3c(Sc4nnc(-c5cccnc5)o4)ncnc3cc2N2CCN(C)CC2)c1 chembl_34, spark 4.5 4.75 [] [] ['Alkaloids'] gram-negative +LRKARURTUJNEEA-UHFFFAOYSA-N Cc1ccccc1NC(=S)Nc1cc2c(Sc3nnc(-c4cccnc4)o3)ncnc2cc1N1CCN(C)CC1 chembl_34, spark 4.0 4.25 [] [] ['Alkaloids'] gram-negative +HVCDFFGPGQWXCW-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=S)Nc2ccc(Cl)cc2)CC1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GQIFGHYUPITAKH-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=S)Nc2cccc(Cl)c2)CC1 chembl_34, spark 5.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PNQRKDQRRQJFRK-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=S)Nc2ccccc2Cl)CC1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PPUFKNSDIIHVQH-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=S)Nc2ccccc2)CC1 chembl_34, spark 4.5 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ULXRCXNSNPSPGI-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=O)NC2CCCCC2)CC1 chembl_34, spark 4.5 4.75 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +MDLPRFCPQXSMDU-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=O)Nc2ccc(-c3ccccc3)cc2)CC1 chembl_34, spark 4.5 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PCRIYRHCEQTNMW-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=O)NCCc2ccccc2)CC1 chembl_34, spark 5.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BXVFNNYGKPQNTE-UHFFFAOYSA-N Cc1ccc(NC(=O)Nc2cc3c(Sc4nnc(-c5cccnc5)o4)ncnc3cc2N2CCN(C)CC2)cc1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XTSWOTGTHVCBDX-UHFFFAOYSA-N Cc1cccc(NC(=O)Nc2cc3c(Sc4nnc(-c5cccnc5)o4)ncnc3cc2N2CCN(C)CC2)c1 chembl_34, spark 4.5 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AIHJBULSHYHADE-UHFFFAOYSA-N Cc1ccccc1NC(=O)Nc1cc2c(Sc3nnc(-c4cccnc4)o3)ncnc2cc1N1CCN(C)CC1 chembl_34, spark 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MELMEHYDWWBWGC-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=O)Nc2ccc(Cl)cc2)CC1 chembl_34, spark 5.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZUEUYRLKQVZRTI-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=O)Nc2cccc(Cl)c2)CC1 chembl_34, spark 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BZGXJAYQPGNMPS-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=O)Nc2ccccc2Cl)CC1 chembl_34, spark 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UHZUXMNEUZSOSU-UHFFFAOYSA-N CN1CCN(c2cc3ncnc(Sc4nnc(-c5cccnc5)o4)c3cc2NC(=O)Nc2ccccc2)CC1 chembl_34, spark 5.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VFVCQWCCSFPFIL-UHFFFAOYSA-N Fc1ccc(NC(=S)Nc2ccc3ncnc(Sc4nnc(-c5cccnc5)o4)c3c2)cc1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +STUUHQXTIYTUAF-UHFFFAOYSA-N COc1ccccc1NC(=S)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HVVIMRVKSHEWMW-UHFFFAOYSA-N Cc1ccc(NC(=S)Nc2ccc3ncnc(Sc4nnc(-c5cccnc5)o4)c3c2)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SSHWXELNYIVLDC-UHFFFAOYSA-N Cc1cccc(NC(=S)Nc2ccc3ncnc(Sc4nnc(-c5cccnc5)o4)c3c2)c1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZJTPXKAVKDDWCW-UHFFFAOYSA-N Cc1ccccc1NC(=S)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 4.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SISDEOOIDHMJLX-UHFFFAOYSA-N S=C(Nc1ccc(Cl)cc1)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +GONFXKHQAQABJJ-UHFFFAOYSA-N S=C(Nc1cccc(Cl)c1)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IUSPAFVTRZMEOQ-UHFFFAOYSA-N S=C(Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1)Nc1ccccc1Cl chembl_34, spark 4.5 4.75 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +IWJUCYVBYPMRMC-UHFFFAOYSA-N S=C(Nc1ccccc1)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DFQZOPSNJSRJMM-UHFFFAOYSA-N O=C(Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1)NC1CCCCC1 chembl_34, spark 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ULYRHRPFYNGSKV-UHFFFAOYSA-N O=C(Nc1ccc(-c2ccccc2)cc1)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AVBMZLDHGXRCLQ-UHFFFAOYSA-N O=C(NCCc1ccccc1)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OEJIZRABHCCJBO-UHFFFAOYSA-N Cc1ccc(NC(=O)Nc2ccc3ncnc(Sc4nnc(-c5cccnc5)o4)c3c2)cc1 chembl_34, spark 4.5 4.25 [] [] ['Alkaloids'] gram-positive +SCIGOSUVIGCEMQ-UHFFFAOYSA-N Cc1cccc(NC(=O)Nc2ccc3ncnc(Sc4nnc(-c5cccnc5)o4)c3c2)c1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +QRMNFWRKRICHSW-UHFFFAOYSA-N Cc1ccccc1NC(=O)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 4.5 4.5 [] [] ['Alkaloids'] gram-positive +TYGGDCSRJAJBJJ-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 5.0 4.25 [] [] ['Alkaloids'] gram-positive +TXXBUDZGCMWJJZ-UHFFFAOYSA-N O=C(Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1)Nc1ccccc1Cl chembl_34, spark 5.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MYDDZSGCUUPBMR-UHFFFAOYSA-N O=C(Nc1ccccc1)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +LUOQQOGUXWXDPT-UHFFFAOYSA-N Fc1cccc(F)c1C1CC(c2ccccc2)=NN1c1nc(-c2ccc(Br)cc2)cs1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RDTNJVZEVNENDL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)n2)cc1 chembl_34 5.0 5.0 4.0 gram-positive +YRLOPGKRXSGGRF-UHFFFAOYSA-N Oc1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)n2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +RJTQMUOWOQZMIH-UHFFFAOYSA-N Cc1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)n2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FSZOHWVWLGOZMW-UHFFFAOYSA-N Fc1cccc(F)c1C1CC(c2ccccc2)=NN1c1nc(-c2ccc(Cl)cc2)cs1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QIKVUGDKNAGNSN-UHFFFAOYSA-N Fc1cccc(F)c1C1CC(c2ccccc2)=NN1c1nc(-c2cccnc2)cs1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NVHYWKUOZQYRKY-UHFFFAOYSA-N Fc1cccc(F)c1C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CQSOHXNTQLNTNQ-UHFFFAOYSA-N COc1ccc(C2N=C(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)S2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AJXXHHMPMWUKID-UHFFFAOYSA-N Oc1ccc(C2N=C(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)S2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZTICLBINCVAKSL-UHFFFAOYSA-N Cc1ccc(C2N=C(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)S2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OZZHYVFHFWUAFW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2N=C(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)S2)cc1 chembl_34 5.0 5.0 4.0 gram-positive +XKLRBFQNPLLWLO-UHFFFAOYSA-N Fc1cccc(F)c1C1CC(c2ccccc2)=NN1C1=NC(c2ccc(Cl)cc2)S1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KACHUZFVJUVDJM-UHFFFAOYSA-N Fc1cccc(F)c1C1CC(c2ccccc2)=NN1C1=NC(c2ccccc2)S1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DIVQEUYYKUPYOI-UHFFFAOYSA-N Fc1cccc(F)c1C1CC(c2ccccc2)=NN1C1=NC(c2ccc(Cl)cc2Cl)S1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OPJJIZQEKJZUKJ-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccccc3)CC2c2c(F)cccc2F)=N1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +APRFGTXUHHGVIV-KPGMTVGESA-N COc1ccc(/C=N/NC(=O)CC2CSC(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)=N2)cc1OC chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LZYANADLCNZFJG-IBBHUPRXSA-N COc1cc(/C=N/NC(=O)CC2CSC(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)=N2)ccc1O chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WEDPTZDXXBFBGU-WCMJOSRZSA-N Cc1ccc(/C=N/NC(=O)CC2CSC(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)=N2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +SJXCQVXZMWPZOE-WCMJOSRZSA-N COc1ccc(/C=N/NC(=O)CC2CSC(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)=N2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MUESLDZSZOZVGG-VTNSRFBWSA-N CN(C)c1ccc(/C=N/NC(=O)CC2CSC(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)=N2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +OXLDFCGTWJAVBF-MHDJOFBISA-N COc1cc(/C=N/NC(=O)CC2CSC(N3N=C(c4ccccc4)CC3c3c(F)cccc3F)=N2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DXXMFBFMHFIRMH-IBBHUPRXSA-N O=C(CC1CSC(N2N=C(c3ccccc3)CC2c2c(F)cccc2F)=N1)N/N=C/c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HJHBUNDZDUJRDR-HIWRWHBISA-N O=C(CC1CSC(N2N=C(c3ccccc3)CC2c2c(F)cccc2F)=N1)N/N=C/c1c(F)cccc1F chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VZDYPNSRCFOEFG-UHFFFAOYSA-N NNC(=O)CC1CSC(N2N=C(c3ccccc3)CC2c2c(F)cccc2F)=N1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +USFNMSNKMUFXLP-UHFFFAOYSA-N CCOC(=O)Cc1csc(N2N=C(c3ccccc3)CC2c2c(F)cccc2F)n1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BQUJNVZYKBKKRS-UHFFFAOYSA-N NC(=S)N1N=C(c2ccccc2)CC1c1c(F)cccc1F chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GCCIUNUPHVRMEH-MDZDMXLPSA-N O=C(/C=C/c1c(F)cccc1F)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ONKVRPAZDUKKKI-UHFFFAOYSA-N CC1(c2cc(O)ccc2O)NNC(=O)CO1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BNIWLPDYPCAKBM-UHFFFAOYSA-N CC1(c2ccc(O)cc2O)NNC(=O)CO1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GKJYQBFMKOVBMW-UHFFFAOYSA-N CC1(c2ccc(O)cc2)NNC(=O)CO1 chembl_34, spark 5.0 4.5 4.5 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +TUITUIWAVUZKLG-UHFFFAOYSA-N CC1(c2cccc(O)c2)NNC(=O)CO1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RGYSKVDHQNRVIX-UHFFFAOYSA-N CC1(c2ccccc2)NNC(=O)CO1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WNMRWBLANCRRGL-UHFFFAOYSA-N Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1 chembl_34 7.0 7.5 4.5 [] [] ['Alkaloids'] gram-negative +AHJHDNADAFMGIV-BYYHNAKLSA-N COc1ccc(/N=N/c2sc(N)nc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +OOKZDQLKJZHBRQ-CYYJNZCTSA-N Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2ccc([N+](=O)[O-])cc2)s1 chembl_34 8.0 7.0 gram-positive +URJIPUHVTRPGNO-CYYJNZCTSA-N Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)s1 chembl_34 7.0 7.0 gram-positive +DKMNHISERSUMCV-CYYJNZCTSA-N Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2ccccc2)s1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +HZPZWWOMXYDREK-CYYJNZCTSA-N Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2ccccc2[N+](=O)[O-])s1 chembl_34 7.0 7.0 gram-positive +AFFSOTIJPDELDH-BYYHNAKLSA-N Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2ccc(Br)cc2)s1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +GMLVNCISBUSZQU-BYYHNAKLSA-N Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2ccc(Cl)cc2)s1 chembl_34 7.0 7.0 [] [] [] gram-positive +YBRBZAYJLNOMEC-BYYHNAKLSA-N Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2cccc(Cl)c2)s1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +XVLBAKOUYKGRBI-BYYHNAKLSA-N Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)c(/N=N/c2ccccc2Cl)s1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +QHALQKSDMUYJOU-BYYHNAKLSA-N Cc1ccc(/N=N/c2sc(N)nc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IHXNLOPWDXTPDQ-GFMRDNFCSA-N O=C(CNc1ccc(N2CCOCC2)nc1)N/N=C1\SCC(=O)N1c1ccccc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +JXEFREQFXNWXJD-UHFFFAOYSA-N c1ccc(Nc2nnc(Cc3ccc(N4CCOCC4)nc3)s2)cc1 chembl_34 3.0 3.0 5.0 [] [] ['Alkaloids'] acid-fast +OKSUGNWOTXMZAY-UHFFFAOYSA-N Sc1nnc(CNc2ccc(N3CCOCC3)nc2)n1-c1ccccc1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] acid-fast +YOOOTICDOIEAQK-ZXPTYKNPSA-N O=C(CNc1ccc(N2CCOCC2)nc1)N/N=c1\sc(-c2ccc(Cl)cc2)cn1-c1ccccc1 chembl_34 3.0 [] [] [] fungi +SDSSQRUCOULPEP-UHFFFAOYSA-N O=C(CNc1ccc(N2CCOCC2)nc1)NNC(=S)Nc1ccccc1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] acid-fast +JZJBQVFCOAINDC-UHFFFAOYSA-N S=c1oc(CNc2ccc(N3CCOCC3)nc2)nn1CN1CCN(c2ccccc2)CC1 chembl_34, spark 5.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +HWVRHYIXRQDECX-UHFFFAOYSA-N Sc1nnc(CNc2ccc(N3CCOCC3)nc2)o1 chembl_34 3.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AOFFOFHLDMGMHW-LVNKZZSMSA-N O=C(CNc1ccc(N2CCOCC2)nc1)N/N=C/C=C/c1ccccc1 chembl_34 3.0 [] [] [] fungi +NMSDSFMEAVGSRQ-SSDVNMTOSA-N O=C(CNc1ccc(N2CCOCC2)nc1)N/N=C/c1ccc(Br)cc1 chembl_34 3.0 5.0 [] [] [] acid-fast +OOQMRALWSNOIKL-UHFFFAOYSA-N NNC(=O)CNc1ccc(N2CCOCC2)nc1 chembl_34 3.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +XTZZPNOHNBFTOP-UHFFFAOYSA-N CCOC(=O)CNc1ccc(N2CCOCC2)nc1 chembl_34 3.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +MCJCAUMZWSEZEG-AATRIKPKSA-N Cc1cc(C(=O)/C=C/c2ccc[nH]2)c(C)o1 chembl_34 5.0 4.0 4.5 [] [] [] gram-positive +CGFYQEDCGXKKNU-BQYQJAHWSA-N Cc1cc(C(=O)/C=C/c2c[nH]c3ccccc23)c(C)o1 chembl_34 4.5 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AANJZWGOJJBIDR-RMKNXTFCSA-N COc1ccc(/C=C/C(=O)c2cc(C)oc2C)cc1 chembl_34 4.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IZRNNQUYVVOAJW-BQYQJAHWSA-N CCc1ccc(/C=C/C(=O)c2cc(C)oc2C)o1 chembl_34 4.5 4.0 4.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +JLHZRVBPCCDDDD-JLHYYAGUSA-N Cc1cc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c(C)o1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DISNJINQPBXMFW-ONEGZZNKSA-N O=C(/C=C/c1ccc[nH]1)c1ccsc1 chembl_34 4.5 4.0 4.5 [] [] [] fungi +SCSVBWGGUBEXOY-AATRIKPKSA-N CCc1ccc(/C=C/C(=O)c2ccsc2)o1 chembl_34 5.0 5.0 4.5 [] [] ['Polyketides'] gram-positive +UINULTSEDXBSET-AATRIKPKSA-N O=C(/C=C/c1c[nH]c2ccccc12)c1ccsc1 chembl_34 4.5 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +LDHRIKKXIOZQEE-DHZHZOJOSA-N O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccsc1 chembl_34 5.0 5.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KUVRNQACLXFTDH-QPJJXVBHSA-N COc1ccc(/C=C/C(=O)c2ccsc2)cc1 chembl_34 5.0 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JEYCTXHKTXCGPB-UHFFFAOYSA-N Cc1ccccc1-n1c(C)nc2ccccc2c1=O chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MFPSJWTYOPNDIC-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2Nc2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZOCQLWCREPBITL-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2Nc2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XOUNTZCUBWTMIA-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PESDFVLNUBIQRZ-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NANQVIDDZKUDHE-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GENRGYDCBUSSHT-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KWOPHERBKPTJMH-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KVKUBRWICFFFSX-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(Br)c2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OCJKIHFOFGDUTD-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2Br)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ISZWADNAUKYADZ-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FDWLMWABLOZTNY-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(Br)c2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZVAPFIAAXABFGB-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2Br)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DWUKWRHUPYORMU-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XTKLYYHEGCRQOC-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RFODRXOZGGFPPF-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GOMQTXJICVEQIV-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FZIGIJKXZSAYKL-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IUCIOVDSDOVWRZ-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RKFOFEBQJZUONZ-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +PCTOLWQHBXKEST-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +CNZMIORDDRFYFQ-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])cc1 chembl_34, spark 4.0 4.0 4.0 fungi +OXJPLZVBWIBCCM-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +OKGRITYYOAMEEL-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +KHHSQQCOJFWGQV-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])cc1 chembl_34, spark 4.0 4.0 4.0 fungi +ZWFXKLNMFFWTPM-UHFFFAOYSA-N COc1ccc(-n2c(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MTKAAJQRCXDSOY-UHFFFAOYSA-N COc1cccc(-n2c(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FEEMULYQCYTCQU-UHFFFAOYSA-N COc1ccccc1-n1c(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc2c1=O chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MWVZBNJFKUBLIH-UHFFFAOYSA-N COc1ccc(-n2c(CNS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BBMXNHGWUCHPHI-UHFFFAOYSA-N COc1cccc(-n2c(CNS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YEOIWUMFEMCNBC-UHFFFAOYSA-N COc1ccccc1-n1c(CNS(=O)(=O)c2ccc(N)cc2)nc2ccccc2c1=O chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WBIUGFLLZQDQLY-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZEFJSMMMKCBLNZ-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RELLNZMPSOLVCX-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2C)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BNOIKKBVTADVKC-UHFFFAOYSA-N Cc1ccc(-n2c(CNS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UXKNAYBJZIUJAP-UHFFFAOYSA-N Cc1cccc(-n2c(CNS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MSESCHHIRSAHLM-UHFFFAOYSA-N Cc1ccccc1-n1c(CNS(=O)(=O)c2ccc(N)cc2)nc2ccccc2c1=O chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HEZJNTHQMGFIDZ-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QSPKKLNKBUKOTJ-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OEFAPXWPXCJYFF-VGOFMYFVSA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1 chembl_34, spark 4.5 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IDVQRFAWDHNXQB-OVCLIPMQSA-N COc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1 chembl_34, spark 4.5 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UMYCZHGWOWCOSW-SDNWHVSQSA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccccc2O)cc1 chembl_34, spark 4.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HPRNEDPPMGWBAS-JQIJEIRASA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2c(O)ccc3ccccc23)cc1 chembl_34, spark 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KUWCIKUEXVTDDX-WUXMJOGZSA-N COc1cc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)ccc1O chembl_34, spark 4.5 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PGCOMNSLUHBOIM-UKTHLTGXSA-N COc1ccc(OC)c(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)c1 chembl_34, spark 4.5 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PBUNOJHKFDLQTF-SDNWHVSQSA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 chembl_34, spark 4.5 4.75 4.0 gram-negative +WUATZLQYUYLFBR-MDWZMJQESA-N COc1cc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc(OC)c1OC chembl_34, spark 4.5 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WOMWLULAKMNFFC-MDWZMJQESA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 chembl_34, spark 4.5 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZYMBUQHYAJWEKK-MDWZMJQESA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1 chembl_34, spark 4.5 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HQVNITDYYIXUBA-VGOFMYFVSA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 chembl_34, spark 4.0 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PKJGGUMXRCRKCQ-CXUHLZMHSA-N CN(C)c1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1 chembl_34, spark 4.0 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KLNRCGSJYFMLFY-VGOFMYFVSA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +GMJFRFGKIOJBIQ-NTUHNPAUSA-N COc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1OC chembl_34, spark 4.0 4.75 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +IFLWPCODMMQGRS-VGOFMYFVSA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WXHSJTRBWIDWSK-XNTDXEJSSA-N O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BGXJBFIMRZPJSZ-UHFFFAOYSA-N O=C1CSC(c2ccccn2)N1c1nnc2c3cc(Cl)ccc3nc-2s1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OYSDHOIQUMSKRA-UHFFFAOYSA-N O=C1CSC(c2cccc3ccccc23)N1c1nnc2c3cc(Cl)ccc3nc-2s1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +APBFXXJRGYQTDK-UHFFFAOYSA-N CC1SCC(=O)N1c1nnc2c3cc(Cl)ccc3nc-2s1 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XYVRSOHZBKOQQJ-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(F)cc3)c(-c3c(C#N)c(N)n4c(nc5cc(C)ccc54)c3C#N)cc2c1 chembl_34, spark 4.0 5.0 acid-fast +UFMMKRAINGTDPN-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(F)cc3)c(-c3c(C#N)c(N)n4c(nc5cc(C)ccc54)c3C#N)cc2c1 chembl_34, spark 4.0 5.0 acid-fast +LATVSETVQZOJIM-UHFFFAOYSA-N Cc1ccc2c(c1)nc1c(C#N)c(-c3cc4ccccc4nc3Oc3ccc(F)cc3)c(C#N)c(N)n12 chembl_34, spark 4.0 5.0 acid-fast +GYNHIGHIRRDTHJ-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(F)cc3)c(-c3c(C#N)c(N)n4c(nc5ccccc54)c3C#N)cc2c1 chembl_34, spark 4.0 5.0 acid-fast +ASZJDTFIBZKMPC-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 chembl_34 7.0 7.0 [] [] [] gram-positive +DAHUDWNJZDCYTQ-UHFFFAOYSA-N CCC(CC(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1 chembl_34 6.5 6.5 [] [] ['Alkaloids'] gram-positive +IKBBUEQKYXSPPA-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1 chembl_34 6.0 7.0 [] [] [] gram-negative +ZKLFYPTVNLTDIW-UHFFFAOYSA-N COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KMRDXSMLSSULCJ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 chembl_34 7.0 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +FPBWRBBCLLFFBF-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 chembl_34 7.0 7.0 gram-positive +VHDFPWKESGSWFS-UHFFFAOYSA-N COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1OC chembl_34 7.0 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +RCSKEOZFEKWCMW-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KZTQXHJTRKKEEJ-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 chembl_34 7.0 7.0 gram-positive +HRXPOTRLVIPBBO-UHFFFAOYSA-N COc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1OC chembl_34 7.0 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +QSIPGUMUVCAWES-UHFFFAOYSA-N COc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UEISUQSKOHDXLD-UHFFFAOYSA-N Cc1cccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1 chembl_34 6.5 6.5 [] [] ['Alkaloids'] gram-positive +UAZPOOZIINZDKI-UHFFFAOYSA-N Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KZADPOZHGFTYPB-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +FWHFUMSNBWCTJW-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1 chembl_34 7.0 7.0 gram-positive +YPBGFTFIWSSHFW-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VTQFCLNJYSQGAY-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 7.0 7.0 gram-positive +CPQITBDBKBUWFT-UHFFFAOYSA-N Cc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PGMCAQXJGRLJTN-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 chembl_34 7.0 7.0 [] [] [] gram-positive +BLADNMUEMJKCGP-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(=S)NC=O)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +MEEVDZZYSVIVSP-UHFFFAOYSA-N O=C1CSC(c2ccccn2)N1c1nnc2c3ccccc3nc-2s1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KFXFJPGGVXPEHI-UHFFFAOYSA-N O=C1CSC(c2cccc3ccccc23)N1c1nnc2c3ccccc3nc-2s1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KDSMIMWLNHLBFU-UHFFFAOYSA-N CC1SCC(=O)N1c1nnc2c3ccccc3nc-2s1 chembl_34 4.5 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KZVARHNNGCOEGO-FVDSYPCUSA-N Cc1c(C(N)=O)sc2nc(C)n(/N=c3\scc(-c4ccccc4)n3Cc3ccccc3)c(=O)c12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +QZFMMAQKWWXRIA-UHFFFAOYSA-N Cc1c(C(N)=O)sc2nc(SCC3CO3)n(-c3ccccc3)c(=O)c12 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CTZKIXAFWYFJEO-GNVQSUKOSA-N Cc1c(C(N)=O)sc2nc(C)n(/N=c3\scc(-c4ccc(Cl)cc4)n3Cc3ccccc3)c(=O)c12 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UJQFYTNCBOHLFQ-UHFFFAOYSA-N Cc1c(C(N)=O)sc2nc(C)n(N)c(=O)c12 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +WZMVQSBDJXSNPS-UHFFFAOYSA-N Cc1c(C(N)=O)sc2ncn(CCO)c(=O)c12 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +LUAYSQUSCRQWOM-COOPMVRXSA-N Cc1c(C(N)=O)sc2nc(C)n(/N=c3\scc(-c4ccc(Cl)cc4)n3-c3ccccc3)c(=O)c12 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RKIYVTJCWCNFEL-UHFFFAOYSA-N CCOC(=O)c1c(NC(C)=O)sc(C(N)=O)c1C chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +FOIGJRIFIAJHNV-UHFFFAOYSA-N Cc1c(C(N)=O)sc2ncn(C3CCCCC3)c(=O)c12 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +CRLIHEKMCSUDIC-UHFFFAOYSA-N CCCn1cnc2sc(C(N)=O)c(C)c2c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PEMQYSABMYZEDS-UHFFFAOYSA-N CC(=O)CSc1nc2sc(C(N)=O)c(C)c2c(=O)n1-c1ccccc1 chembl_34 4.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OTQMODVASLUADN-QOCHGBHMSA-N Cc1c(C(N)=O)sc2nc(C)n(/N=C3\SCC(=O)N3Cc3ccccc3)c(=O)c12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YFLDZRDTYJWZOT-UZYVYHOESA-N Cc1c(C(N)=O)sc2nc(C)n(/N=C3\SCC(=O)N3c3ccccc3)c(=O)c12 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GKWDCSUNYFFLSR-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4ccc([N+](=O)[O-])cc4)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +CKDYEFYAOGAJQI-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4cccc([N+](=O)[O-])c4)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 3.0 3.75 4.0 fungi +IYUJAMOOKHNGED-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4ccccc4[N+](=O)[O-])=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 4.5 5.0 4.0 gram-negative +JRPZYKUXPVICDM-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4ccc(F)cc4)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GVFFLSSEBDCAQK-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4cccc(F)c4)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 3.5 3.25 3.0 [] [] ['Alkaloids'] gram-positive +OCFQKQFZVFZXQC-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4ccccc4F)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 3.5 4.75 4.0 [] [] ['Alkaloids'] gram-negative +FRDXVLDRQGJPTN-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4ccc(Cl)cc4)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OTAOQFCGLGLQIY-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4ccccc4Cl)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HTVDWNUFDTXFNS-UHFFFAOYSA-N COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cc4cc(C)ccc4nc3Cl)C2)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +NQPCZYQNEWDAEN-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4ccc(O)cc4)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 3.5 3.25 3.0 [] [] ['Alkaloids'] gram-positive +MHCYLQOPXIJVNU-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4ccccc4O)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-positive +NXLXKAWLUJUKJA-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3CC(c4ccccc4)=NN3C3=NC(=O)CS3)cc2c1 chembl_34, spark 3.5 3.25 3.0 [] [] ['Alkaloids'] gram-positive +WCKLMYNGQGZYDV-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(F)cc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +SFPCIGZXMBNMOL-UHFFFAOYSA-N COc1ccc(Oc2nc3ccc(OC)cc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 chembl_34, spark 3.0 4.0 3.5 gram-negative +WBSQAPYTZRPBCW-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(C)cc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 3.0 4.0 3.0 gram-negative +CPGAFQURGCMNJX-UHFFFAOYSA-N COc1ccc2nc(Oc3ccccc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 3.0 4.0 3.0 gram-negative +MSUSGNNIYSVMGU-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cc2ccccc2nc1Oc1ccc(F)cc1 chembl_34, spark 3.0 3.0 4.0 fungi +MKGGTRUQCIFZPD-UHFFFAOYSA-N COc1ccc(Oc2nc3ccccc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 chembl_34, spark 4.0 3.0 3.5 gram-positive +ZAICSDQBZJWOLY-UHFFFAOYSA-N Cc1ccc(Oc2nc3ccccc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 chembl_34, spark 4.0 4.0 3.5 gram-positive +KUZWOTXQXVSDBM-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cc2ccccc2nc1Oc1ccccc1 chembl_34, spark 4.0 4.0 3.5 gram-positive +LKJWEHAIQAZPDY-UHFFFAOYSA-N COc1ccc(Oc2nc3ccc(C)cc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1 chembl_34, spark 3.0 3.0 4.0 fungi +IVAHZKFBDJBVIM-UHFFFAOYSA-N Cc1ccc(Oc2nc3ccc(C)cc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +NDBOSZUYJYPQLS-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccccc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 3.0 4.0 3.0 gram-negative +VMXWOWAPRWDPHJ-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(F)cc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +CKZVOETWWSISOY-UHFFFAOYSA-N COc1ccc(Oc2nc3ccc(OC)cc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1 chembl_34, spark 4.0 3.0 3.0 gram-positive +ZSSIFQVGZUHGFC-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(C)cc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 3.0 4.0 3.5 gram-negative +XIUCUFCHVJAFCA-UHFFFAOYSA-N COc1ccc2nc(Oc3ccccc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 3.5 3.0 gram-positive +AOAXZMKSQCDZLV-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(F)cc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +ICZVMLGRRXQPGR-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(F)cc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.5 gram-positive +VESIAJMNCTYTHP-UHFFFAOYSA-N COc1ccc(Oc2nc3ccc(C)cc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 chembl_34, spark 3.0 3.0 3.0 fungi +GGJDQCUZFUGHFG-UHFFFAOYSA-N Cc1ccc(Oc2nc3ccc(C)cc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 chembl_34, spark 4.0 3.0 3.5 gram-positive +OATDHVBVDGACAF-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccccc3)c(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 3.0 4.0 3.0 gram-negative +ANRGCFAHWKITKG-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc2ccccc2nc1Oc1ccc(F)cc1 chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HVJQSAMZXBBXKT-UHFFFAOYSA-N COc1ccc(Oc2nc3ccccc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +HPHGKUSOYSYKRI-UHFFFAOYSA-N Cc1ccc(Oc2nc3ccccc3cc2C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1 chembl_34, spark 3.0 4.0 3.0 gram-negative +BUDDNBGHVJRDCV-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cc2ccccc2nc1Oc1ccccc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XLZJYZURCMYCRB-UHFFFAOYSA-N Nc1ccc(C2(c3ccc(N)c(Br)c3)C(=O)c3ccccc3C2=O)cc1Br chembl_34 1.0 1.0 3.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +ROUXRLFRFWSWFR-UHFFFAOYSA-N Nc1c(Cl)cc(Cl)cc1C1(Nc2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O chembl_34 1.0 3.0 [] [] ['Polyketides'] fungi +OPOPXVSEHNXDSI-UHFFFAOYSA-N Cc1cc(C2(c3ccc(N)c(C)c3)C(=O)c3ccccc3C2=O)ccc1N chembl_34 1.0 1.0 3.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +LXLAWOILCYJHJC-UHFFFAOYSA-N Nc1ccc(C2(c3ccc(N)cc3)C(=O)c3ccccc3C2=O)cc1 chembl_34 1.0 1.0 3.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +ZLDNFPINCMVARU-UHFFFAOYSA-N CNc1ccc(C2(c3ccc(NC)cc3)C(=O)c3ccccc3C2=O)cc1 chembl_34 1.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +IHTOLEJSHJQBQT-UHFFFAOYSA-N Cc1cc(C2(c3cc(C)c(N)cc3F)C(=O)c3ccccc3C2=O)c(F)cc1N chembl_34 1.0 1.0 [] [] [] gram-positive +ZGDAJJXEOXREPJ-UHFFFAOYSA-N Nc1ccc(C2(c3ccc(N)c(Cl)c3)C(=O)c3ccccc3C2=O)cc1Cl chembl_34 1.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +CNMIXGCPYVWTSE-UHFFFAOYSA-N COc1cc(C2(c3ccc(N)c(OC)c3)C(=O)c3ccccc3C2=O)ccc1N chembl_34 1.0 1.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BRWFNHGDICGMTB-UHFFFAOYSA-N COc1cc(C2(Nc3cc(Cl)ccc3OC)C(=O)c3ccccc3C2=O)c(Cl)cc1N chembl_34 1.0 1.0 [] [] [] gram-positive +CSDVMBLNFREQBQ-UHFFFAOYSA-N Nc1ccc(C2(c3ccc(N)c(I)c3)C(=O)c3ccccc3C2=O)cc1I chembl_34 1.0 1.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QDPSKNLBGDIWJL-UHFFFAOYSA-N CCN(CC)c1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1 chembl_34 1.0 1.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VLDJNSTVLIWBGQ-UHFFFAOYSA-N Cc1cc(C2(c3cc(C)c(N)c(C)c3)C(=O)c3ccccc3C2=O)cc(C)c1N chembl_34 1.0 [] [] [] gram-positive +DNSPJJHBABBQHO-UHFFFAOYSA-N Nc1ccc(C2(O)C(=O)c3ccccc3C2=O)c2ncccc12 chembl_34 1.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +WIBHRRILWAKQSD-UHFFFAOYSA-N CN(C)c1ccc(C2(O)C(=O)c3ccccc3C2=O)cc1 chembl_34 1.0 1.0 [] [] [] gram-positive +JUTJDFSLCXOXKO-UHFFFAOYSA-N Cc1ccc(NC2(c3cc(C)c(C)cc3N)C(=O)c3ccccc3C2=O)cc1C chembl_34 1.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CXHBZMJBSQPGMB-UHFFFAOYSA-N COc1cc(N)ccc1C1(O)C(=O)c2ccccc2C1=O chembl_34 1.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UGDGFKDURRLGAX-UHFFFAOYSA-N Nc1ccc(C2(c3ccc(N)c([N+](=O)[O-])c3)C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] chembl_34 1.0 gram-positive +FXNFHKRTJBSTCS-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 chembl_34 4.0 5.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LUURMAZVUOZGTN-UHFFFAOYSA-N NC(CCC(=O)n1c(-c2ccc(O)cc2)nc2ccccc2c1=O)C(=O)O chembl_34 5.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FLUTYZVCPSNKMP-UHFFFAOYSA-N NC(CCC(=O)n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O chembl_34 4.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OWCVLFILAPVRLV-UHFFFAOYSA-N Cc1ccccc1-c1nc2ccccc2c(=O)n1C(=O)CCC(N)C(=O)O chembl_34 4.5 4.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BTSIFQLMYJHOII-UHFFFAOYSA-N Nc1ccc(-c2nc3ccccc3c(=O)n2C(=O)CCC(N)C(=O)O)cc1 chembl_34 5.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WWPQKKHLAOGWBK-UHFFFAOYSA-N NC(CCC(=O)n1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)C(=O)O chembl_34 5.0 5.0 5.0 fungi +SSDPVOAXBTUZGN-UHFFFAOYSA-N COc1ccc(-c2nc3ccccc3c(=O)n2C(=O)CCC(N)C(=O)O)cc1 chembl_34 4.5 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SVMWSDNUTWEJFL-UHFFFAOYSA-N NC(CCC(=O)n1c(OCc2ccccc2Cl)nc2ccccc2c1=O)C(=O)O chembl_34 4.5 4.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JOCQLXLQEWLMJJ-UHFFFAOYSA-N NC(CCC(=O)n1c(Cc2ccccc2)nc2ccccc2c1=O)C(=O)O chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UZRDNSHUITYUEJ-UHFFFAOYSA-N NC(CCC(=O)n1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O)C(=O)O chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RFMPQLKANHXCIB-UHFFFAOYSA-N NC(CCC(=O)n1c(-c2cc(F)ccc2F)nc2ccccc2c1=O)C(=O)O chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +GWWBINXJGPOEOG-UHFFFAOYSA-N NC(CCC(=O)n1c(-c2ccc(F)c(F)c2F)nc2ccccc2c1=O)C(=O)O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NYPRZCWENGOARE-UHFFFAOYSA-N NC(CCC(=O)n1c(-c2cc(F)cc(F)c2)nc2ccccc2c1=O)C(=O)O chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +SHXDDDLTVODTLX-OEAKJJBVSA-N COc1cc(/C=N/NC(=O)c2ccccc2C(=O)c2ccccc2)ccc1O chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QNBVYCLJUOPHPA-HYARGMPZSA-N O=C(N/N=C/c1ccc(O)cc1)c1ccccc1C(=O)c1ccccc1 chembl_34 4.0 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +COYBTIIEFFUGON-HYARGMPZSA-N O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)c1ccccc1 chembl_34 5.0 5.0 5.0 fungi +RXNITLLDQJRERE-HYARGMPZSA-N O=C(N/N=C/c1ccccc1O)c1ccccc1C(=O)c1ccccc1 chembl_34 4.5 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OPSHLMMLTBIYMH-CXUHLZMHSA-N O=C(N/N=C/c1ccccc1O)c1ccc(Cl)cc1 chembl_34 4.5 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YKJREGSLFZIFLE-RQZCQDPDSA-N COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)ccc1O chembl_34 4.5 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LPQOFQBGRVLXJA-CXUHLZMHSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 chembl_34 4.5 4.5 5.0 fungi +UVSFTOFGIFFBHU-LICLKQGHSA-N Cc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1 chembl_34 4.5 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IPAUMSQKBXLIJN-RGVLZGJSSA-N O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(Cl)cc1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QMZFBTVDFDKCRV-CXUHLZMHSA-N O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 chembl_34 4.5 5.0 4.5 gram-negative +SKNVGYZJCXLRCQ-PXLXIMEGSA-N O=C(N/N=C/c1ccccc1)c1ccccc1C(=O)c1ccccc1 chembl_34 4.5 4.5 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DUBHUSSOHGBFFB-OEAKJJBVSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1ccccc1C(=O)c1ccccc1 chembl_34 4.0 4.5 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FGZMXYLFCGIPGQ-HYARGMPZSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)c1ccccc1 chembl_34 4.5 5.0 4.5 gram-negative +OOKCHYRCDNUBSO-HZHRSRAPSA-N Cc1ccc(/C=N/NC(=O)c2ccccc2C(=O)c2ccccc2)cc1 chembl_34 4.0 4.5 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ANDOSMJBHXNKIF-VOQSHRHTSA-N CCCCC/C=C\CC[C@H](O)CCCCCCCC(=O)N1C(=O)CSC1c1ccc(Cl)cc1 chembl_34, spark 4.5 4.0 5.0 [] [] [] fungi +JDGWNWLTOGAZFX-MGNHFJJNSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1C(=O)CSC1c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 5.0 [] [] [] fungi +KTULVRTUTQOTAT-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N1C(=O)CSC1c1ccc(Cl)cc1 chembl_34, spark 4.5 5.0 5.0 [] [] [] fungi +TZOFTECXUORCJL-UHFFFAOYSA-N C=CCCCCCCCCC(=O)N1C(=O)CSC1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +FOQNNCGBULFEPB-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)N1C(=O)CSC1c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 5.0 [] [] [] fungi +DVUYUIPCIXWDGF-UHFFFAOYSA-N Cc1c(Cl)ccc2cc3c(nc12)SC(NCCN1CCOCC1)=NN=C3 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +WMFXHXNTLWCTDE-UHFFFAOYSA-N Cc1c(Cl)ccc2cc3c(nc12)SC(NCc1ccccc1)=NN=C3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +VZXHZTTVLZWYTD-UHFFFAOYSA-N Cc1ccc(NC2=NN=Cc3cc4ccc(Cl)c(C)c4nc3S2)c(C)c1 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +YINWZYUQPZQMFX-UHFFFAOYSA-N Cc1cccc(C)c1NC1=NN=Cc2cc3ccc(Cl)c(C)c3nc2S1 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +LOHFAWIJYLZYJH-UHFFFAOYSA-N Cc1ccc(NC2=NN=Cc3cc4ccc(Cl)c(C)c4nc3S2)cc1 chembl_34 4.0 3.0 3.0 [] [] [] gram-positive +MJVIQGZDOVVSSH-UHFFFAOYSA-N Cc1ccccc1NC1=NN=Cc2cc3ccc(Cl)c(C)c3nc2S1 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +PEGCDFAEHCZFJI-UHFFFAOYSA-N Cc1c(Cl)ccc2cc3c(nc12)SC(Nc1ccc(Cl)cc1)=NN=C3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +NYIGDQWXZWKHJG-UHFFFAOYSA-N Cc1c(Cl)ccc2cc3c(nc12)SC(Nc1cccc(Cl)c1)=NN=C3 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +QMIXVJKBRRIYBZ-UHFFFAOYSA-N Cc1c(Cl)ccc2cc3c(nc12)SC(Nc1ccccc1Cl)=NN=C3 chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +XLLPVBIKSZUEGN-UHFFFAOYSA-N Cc1c(Cl)ccc2cc3c(nc12)SC(Nc1ccc(F)cc1)=NN=C3 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +NCJIMPPOMQMPCJ-UHFFFAOYSA-N Cc1c(Cl)ccc2cc3c(nc12)SC(Nc1cccc(F)c1)=NN=C3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +BAWCOPPROTXASJ-UHFFFAOYSA-N Cc1c(Cl)ccc2cc3c(nc12)SC(Nc1ccccc1F)=NN=C3 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +ICMBEVVKAASWJC-UHFFFAOYSA-N Cc1c(Cl)ccc2cc3c(nc12)SC(Nc1ccccc1)=NN=C3 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +LXBIAWRYHZNSRU-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)SC(NCCN1CCOCC1)=NN=C3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +YGZGDTXUUMIPSH-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)SC(NCc1ccccc1)=NN=C3 chembl_34 3.0 3.0 [] [] ['Alkaloids'] fungi +CHLYSOVFOIOJBR-UHFFFAOYSA-N CCc1ccc(NC2=NN=Cc3cc4cccc(C)c4nc3S2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +HUXPELUXINWQKI-UHFFFAOYSA-N Cc1ccc(NC2=NN=Cc3cc4cccc(C)c4nc3S2)c(C)c1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +QGMAQPFUYLUWRT-UHFFFAOYSA-N Cc1cccc(C)c1NC1=NN=Cc2cc3cccc(C)c3nc2S1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +CPPUIFOXFDMGCQ-UHFFFAOYSA-N Cc1ccc(NC2=NN=Cc3cc4cccc(C)c4nc3S2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +UYUQPDRCHDFGPC-UHFFFAOYSA-N Cc1ccccc1NC1=NN=Cc2cc3cccc(C)c3nc2S1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +YQZWHZBHPBJJJI-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)SC(Nc1ccc(Cl)cc1)=NN=C3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +AHWOVESRUBTVMW-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)SC(Nc1cccc(Cl)c1)=NN=C3 chembl_34 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YLMSXUHUWLBXPT-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)SC(Nc1ccccc1Cl)=NN=C3 chembl_34 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QGDGPUXGLNTTGI-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)SC(Nc1ccc(F)cc1)=NN=C3 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +AKRZOTCOZISSAY-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)SC(Nc1cccc(F)c1)=NN=C3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +BOFHTOQNXXCUQZ-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)SC(Nc1ccccc1F)=NN=C3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +BPKMESLXIHBGSP-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(NCCN1CCOCC1)S3 chembl_34 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PMSYMCWYXVTZOG-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(NCc1ccccc1)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +LNSVTGCTZQJRQJ-UHFFFAOYSA-N CCc1ccc(NC2=NN=Cc3cc4cc(OC)ccc4nc3S2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +TWGFLJIJWOXYBR-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccc(C)cc1C)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +PWXUVGBAKLQDMU-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1c(C)cccc1C)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +LCPPNJFLMOLDPC-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccc(C)cc1)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +BZRNAJVERYTNRW-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1C)S3 chembl_34 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AAXFPXMORXYEPO-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccc(Cl)cc1)S3 chembl_34 3.0 3.0 3.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IYUUAHXMBMGEBE-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1cccc(Cl)c1)S3 chembl_34 4.0 4.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IPEKLMJBULMQER-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1Cl)S3 chembl_34 5.0 4.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QURHTZRLFFSFSI-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccc(F)cc1)S3 chembl_34 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +VOZNJCDSEGDFFZ-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1cccc(F)c1)S3 chembl_34 3.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FZGKNJFOCYFATP-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1F)S3 chembl_34 3.0 3.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MBUJNOOGENJZOL-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1)S3 chembl_34 3.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KBANBZCIPYWWSM-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(NCCN1CCOCC1)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +VFDAALJAYVFERH-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(NCc1ccccc1)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +HIXYMSKSGPRSHJ-UHFFFAOYSA-N CCc1ccc(NC2=NN=Cc3cc4cc(C)ccc4nc3S2)cc1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] fungi +FXIHSQXLYRANKZ-UHFFFAOYSA-N Cc1ccc(NC2=NN=Cc3cc4cc(C)ccc4nc3S2)c(C)c1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +IEKRDNMPMBGBDO-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1c(C)cccc1C)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +UVCYZTVHCBOXIL-UHFFFAOYSA-N Cc1ccc(NC2=NN=Cc3cc4cc(C)ccc4nc3S2)cc1 chembl_34 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +JOSAUWXCCHQZHK-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1C)S3 chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +ZKHICRAVOODWCU-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccc(Cl)cc1)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +AUKWFJJEPZXQSK-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1cccc(Cl)c1)S3 chembl_34 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZJJSAWDHFNEYNY-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1Cl)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +STEIVIKAGGJAKB-UHFFFAOYSA-N CCc1ccc(NC2=NN=Cc3cc4ccc(Cl)c(C)c4nc3S2)cc1 chembl_34 3.0 3.0 3.0 [] [] [] fungi +QZBAXXMRMTUWBT-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)SC(Nc1ccccc1)=NN=C3 chembl_34 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KDIHMNRJUPZPLL-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccc(F)cc1)S3 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +LXHIVCWFCQNEOB-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1cccc(F)c1)S3 chembl_34 3.0 [] [] ['Alkaloids'] fungi +JVCMDLSZNLDZKE-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1)S3 chembl_34 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BGUQHXWMDOMCCO-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1F)S3 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +NRKNHBVSLOSHOR-UHFFFAOYSA-N Cc1nn(-c2ccc(-c3nnc(S)n3N)cc2)c(=O)n1N chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DTDOOUIZMNATRP-UBKPWBPPSA-N Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1cscn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QWQGOOYPCWUKBU-RQZCQDPDSA-N Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1ccco1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +KZGFHAGPFSHPKD-KEBDBYFISA-N Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1ccccc1Br chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IULCSBYTXGOZRO-ZVBGSRNCSA-N Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1cc(F)ccc1F chembl_34 4.0 4.0 4.5 [] [] [] fungi +AVQBFIBWSUNODX-KEBDBYFISA-N Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1ccc(F)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +ZCYJAQRJEONDPD-KEBDBYFISA-N Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1cccc(F)c1 chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +WUPCKPSDLYELSW-KEBDBYFISA-N Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1/N=C/c1ccccc1F chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SZSNDKSDKNHIKN-UHFFFAOYSA-N CCOC(=O)CSc1nnc(-c2ccc(-n3nc(C)n(N)c3=O)cc2)o1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +JBHGOAQUWSYLLI-UHFFFAOYSA-N CSc1nnc(-c2ccc(-n3nc(C)n(N)c3=O)cc2)o1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GSFWFZIJBAHHFU-UHFFFAOYSA-N Cc1nn(-c2ccc(-c3nnc(S)o3)cc2)c(=O)n1N chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DHDXNHZWVZVDJK-YVLHZVERSA-N O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\C1C(=O)Nc2ccccc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YSIAASXSCUUHKJ-ZSOIEALJSA-N COc1ccc(-c2csc(/N=C3\NC(=O)/C(=C/c4ccc([N+](=O)[O-])o4)S3)n2)cc1 chembl_34 5.0 4.0 gram-positive +IWRXKCFUSSGWTD-ALCCZGGFSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc([N+](=O)[O-])o1 chembl_34 7.0 6.0 gram-positive +RUFDUSQRVSLRGT-WQLSENKSSA-N Cn1c(/C=C2\S/C(=N/c3nc4ccccc4s3)NC2=O)ccc1[N+](=O)[O-] chembl_34 5.0 5.0 gram-positive +OEGOOEQXQDBJAB-DHDCSXOGSA-N COc1ccc(-c2csc(/N=C3\NC(=O)/C(=C/c4ccc([N+](=O)[O-])n4C)S3)n2)cc1 chembl_34 4.5 4.0 gram-positive +HYZXVTHRHNXHNH-VURMDHGXSA-N Cn1c(/C=C2\S/C(=N/c3nccs3)NC2=O)ccc1[N+](=O)[O-] chembl_34 7.0 5.5 gram-positive +HPSCMZJFRAONLM-XFFZJAGNSA-N O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc([N+](=O)[O-])o1 chembl_34 6.0 5.5 gram-positive +RTTRAZMQFUCYFZ-ZDLGFXPLSA-N COc1ccc(-c2csc(/N=C3\NC(=O)/C(=C/C4C(=O)Nc5ccccc54)S3)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LRAPNYWUPZZJLZ-ZSOIEALJSA-N COc1ccc(-c2csc(/N=C3\NC(=O)/C(=C/c4ccc([N+](=O)[O-])s4)S3)n2)cc1 chembl_34 4.0 gram-negative +YYXLTGXTJQTRSP-XFFZJAGNSA-N O=C1N/C(=N\c2nccs2)S/C1=C\C1C(=O)Nc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZMQCXLMQRKSKAA-ZROIWOOFSA-N Cn1c(/C=C2\S/C(=N/c3nc(-c4ccccc4)cs3)NC2=O)ccc1[N+](=O)[O-] chembl_34 4.0 gram-positive +LGIOJUBEQBGXHX-XFFZJAGNSA-N O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +LNQGQYZKMOKKDG-ALCCZGGFSA-N O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +VJZLGSHRONBGTJ-JYRVWZFOSA-N O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1ccc([N+](=O)[O-])o1 chembl_34 4.0 gram-positive +UUHDRVLDXXWIOM-UHFFFAOYSA-N O=C(NCCN(CCNC(=O)c1c(O)c(=O)ccn1CCOCCO)CCNC(=O)c1c(O)c(=O)ccn1CCOCCO)c1c(O)c(=O)ccn1CCOCCO chembl_34 4.0 4.0 [] [] [] gram-positive +IVFRNROFOKXBCW-UHFFFAOYSA-N COCCn1ccc(=O)c(O)c1C(=O)NCCN(CCNC(=O)c1c(O)c(=O)ccn1CCOC)CCNC(=O)c1c(O)c(=O)ccn1CCOC chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ZCCVGGUZKNCZAL-UHFFFAOYSA-N O=C(NCCN(CCNC(=O)c1c(O)c(=O)ccn1CCO)CCNC(=O)c1c(O)c(=O)ccn1CCO)c1c(O)c(=O)ccn1CCO chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +INFKZSBOVWBSCF-UHFFFAOYSA-N CCCCCCn1ccc(=O)c(O)c1C(=O)NCCN(CCNC(=O)c1c(O)c(=O)ccn1CCCCCC)CCNC(=O)c1c(O)c(=O)ccn1CCCCCC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KJYCAFQRQRDQIY-UHFFFAOYSA-N CCCCn1ccc(=O)c(O)c1C(=O)NCCN(CCNC(=O)c1c(O)c(=O)ccn1CCCC)CCNC(=O)c1c(O)c(=O)ccn1CCCC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +USYCPUQQMHSXAP-UHFFFAOYSA-N CCn1ccc(=O)c(O)c1C(=O)NCCN(CCNC(=O)c1c(O)c(=O)ccn1CC)CCNC(=O)c1c(O)c(=O)ccn1CC chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZFWZLHWTYQJPDC-UHFFFAOYSA-N Cn1ccc(=O)c(O)c1C(=O)NCCN(CCNC(=O)c1c(O)c(=O)ccn1C)CCNC(=O)c1c(O)c(=O)ccn1C chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +MWGBKCZICGVWOO-UHFFFAOYSA-N O=C(NCCN(CCNC(=O)c1[nH]ccc(=O)c1O)CCNC(=O)c1[nH]ccc(=O)c1O)c1[nH]ccc(=O)c1O chembl_34 4.0 4.5 [] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +QPCDCPDFJACHGM-UHFFFAOYSA-N O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SEGRGTWEMFZOBG-UUYOSTAYSA-N O=C1S/C(=C\c2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)C(=O)N1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 4.5 gram-positive +VXHUBMGTNIZYLZ-HMAPJEAMSA-N O=C1S/C(=C\c2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)C(=O)N1C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.5 gram-positive +RQWDPPHMZZQMPG-XKZIYDEJSA-N O=C1S/C(=C\c2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)C(=O)N1C(=O)c1cccc([N+](=O)[O-])c1 chembl_34 4.5 4.0 gram-positive +XXSIDZXIZASLPD-HMAPJEAMSA-N O=C1S/C(=C\c2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)C(=O)N1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KNWAVPZZQWUIBV-XKZIYDEJSA-N O=C1S/C(=C\c2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)C(=O)N1C(=O)c1cccc(Cl)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZQZYDYCCFUTLJB-HMAPJEAMSA-N O=C1S/C(=C\c2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)C(=O)N1C(=O)c1ccccc1Cl chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IHTQUULFJWHYQA-HAHDFKILSA-N Cc1ccc(C(=O)N2C(=O)S/C(=C\c3ccc(S(=O)(=O)Nc4nc(-c5ccccc5)cs4)cc3)C2=O)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +OJEIXDDGOSQCMF-HAHDFKILSA-N Cc1cccc(C(=O)N2C(=O)S/C(=C\c3ccc(S(=O)(=O)Nc4nc(-c5ccccc5)cs4)cc3)C2=O)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +KKHNITADUYUKRF-JCMHNJIXSA-N O=C1S/C(=C\c2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc2)C(=O)N1C(=O)c1ccccc1 chembl_34 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SWUOOOKORMXLPL-UHFFFAOYSA-N Cc1ccc(-c2nc3ccccc3c3c2c(-c2ccccc2)c(-c2ccccc2)n2c(=S)[nH]nc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WPWHYYSHXHNRCF-UHFFFAOYSA-N S=c1[nH]nc2c3c(c(-c4ccc(Cl)cc4)nc4ccccc43)c(-c3ccccc3)c(-c3ccccc3)n12 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +MNEHSAZMHVOZNM-UHFFFAOYSA-N S=c1[nH]nc2c3c(c(-c4ccccc4)nc4ccccc43)c(-c3ccccc3)c(-c3ccccc3)n12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +MADXCIPJUDKRHT-UHFFFAOYSA-N Cc1ccc(-c2nc3ccccc3c3c2c(-c2ccccc2)c(-c2ccccc2)n2c(=O)[nH]nc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +QZCIHTXCSZPCOK-UHFFFAOYSA-N O=c1[nH]nc2c3c(c(-c4ccc(Cl)cc4)nc4ccccc43)c(-c3ccccc3)c(-c3ccccc3)n12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UVCSYERFPGOUEI-UHFFFAOYSA-N O=c1[nH]nc2c3c(c(-c4ccccc4)nc4ccccc43)c(-c3ccccc3)c(-c3ccccc3)n12 chembl_34 4.5 5.0 [] [] ['Alkaloids'] fungi +PPVKCKJNWYHGJB-XRZNTUJQSA-N Cc1ccc(C2=N/C(=N/N=C(/C[n+]3c(-c4ccccc4)cc(C(=O)O)c4ccccc43)c3ccccc3)SC2)cc1.[I-] chembl_34 5.0 5.0 fungi +OZYNBIYNOLJHRR-TVJHDBQISA-N O=C(O)c1cc(-c2ccc(Cl)cc2)[n+](C/C(=N/N=C2/N=C(c3ccccc3)CS2)c2ccccc2)c2ccccc12.[I-] chembl_34 5.0 5.0 fungi +FBRGUDRTRUHMOZ-YUTVWSOMSA-N O=C(O)c1cc(-c2ccccc2)[n+](C/C(=N/N=C2/N=C(c3ccccc3)CS2)c2ccccc2)c2ccccc12.[I-] chembl_34 5.0 5.0 fungi +RTHJZNMQCRIUGT-SLSNRTAJSA-N Cc1ccc(-c2cc(C(=O)O)c3ccccc3[n+]2C/C(=N/N=C2/N=C(c3ccc(N)cc3)CS2)c2ccccc2)cc1.[I-] chembl_34 6.0 6.0 fungi +RRVWCGBXSKOYPW-YVAVYPBKSA-N Nc1ccc(C2=N/C(=N/N=C(/C[n+]3c(-c4ccc(Cl)cc4)cc(C(=O)O)c4ccccc43)c3ccccc3)SC2)cc1.[I-] chembl_34 6.0 gram-positive +KOTZPHCDNKVFOK-OCFHSOKSSA-N Nc1ccc(C2=N/C(=N/N=C(/C[n+]3c(-c4ccccc4)cc(C(=O)O)c4ccccc43)c3ccccc3)SC2)cc1.[I-] chembl_34 5.0 6.0 fungi +UIWJWZHUCVXDPI-UHFFFAOYSA-N O=c1c2ccccc2c2ccccc2c(=O)n1-c1c(Cl)cc(Cl)cc1Cl chembl_34 5.0 5.5 [] [] [] gram-negative +WWFCTLPSNMTNNZ-UHFFFAOYSA-N Cc1cc(Cl)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(Cl)c1 chembl_34 5.0 5.5 [] [] [] gram-negative +DZPFUXQGXCTSMD-UHFFFAOYSA-N O=C1c2cccc3cccc(c23)C(=O)N1c1c(Cl)cc(Cl)cc1Cl chembl_34 5.0 5.5 [] [] [] gram-negative +GGRWEFFZZCGYNK-UHFFFAOYSA-N Cc1cc(Cl)c(N2C(=O)c3cccc4cccc(c34)C2=O)c(Cl)c1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +UZRUOFUYYAGTBR-UHFFFAOYSA-N O=C1c2nccnc2C(=O)N1c1c(Cl)cc(Cl)cc1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HJASACHYAZPNBV-UHFFFAOYSA-N Cc1cc(Cl)c(N2C(=O)c3nccnc3C2=O)c(Cl)c1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QVHKCMDRJMEIDC-UHFFFAOYSA-N COc1cc(OC)c(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(OC)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +NINRJZJPPYEPHU-UHFFFAOYSA-N COc1cc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc(OC)c1OC chembl_34 6.0 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +LOBLCAYVFHMOQM-UHFFFAOYSA-N O=c1c2ccccc2c2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 6.0 5.0 gram-positive +RQHPZTXKUDWDBO-UHFFFAOYSA-N O=C(O)c1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NNQHHNOTLPZPFV-UHFFFAOYSA-N COc1cc(OC)c(N2C(=O)c3cccc4cccc(c34)C2=O)c(OC)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IJCJOPTZJRPDFW-UHFFFAOYSA-N COc1cc(N2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1OC chembl_34 6.0 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PNCWXJDXSBUSCS-UHFFFAOYSA-N O=C1c2cccc3cccc(c23)C(=O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 6.0 5.0 gram-positive +HHVCRIIEJHKMCU-UHFFFAOYSA-N O=C1c2cccc3cccc(c23)C(=O)N1c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 5.0 gram-positive +ONCKFUWLVNQAFK-UHFFFAOYSA-N O=C(O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +LXQYPNNYEIHLSG-UHFFFAOYSA-N COc1cc(OC)c(N2C(=O)c3nccnc3C2=O)c(OC)c1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JNESZYJVSXNOJC-UHFFFAOYSA-N COc1cc(N2C(=O)c3nccnc3C2=O)cc(OC)c1OC chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QDGILLWDPXFBGZ-UHFFFAOYSA-N O=C1c2nccnc2C(=O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 5.0 gram-positive +ZYDGXFXBTQZJCD-UHFFFAOYSA-N O=C1c2nccnc2C(=O)N1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 gram-positive +XDAJHYFGFMWBOF-UHFFFAOYSA-N O=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ITPYLHQSXANHAP-IZZDOVSWSA-N COc1ccc(OC)c(/C=C/c2nnc(Nc3ccc(C)cc3)s2)c1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +DBTKENXJDGQOKM-XCVCLJGOSA-N COc1ccc(OC)c(/C=C/c2nnc(Nc3ccc(Cl)cc3)s2)c1 chembl_34 4.5 4.0 5.0 [] [] [] fungi +NVEUUIYKJAMWOV-DHZHZOJOSA-N COc1ccc(OC)c(/C=C/c2nnc(Nc3ccccc3)s2)c1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +OUUKOHXDGCSAMV-IZZDOVSWSA-N COc1ccc(OC)c(/C=C/c2nnc(Nc3ccc(C)cc3)o2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CJHCRQWJQHNXKV-XCVCLJGOSA-N COc1ccc(OC)c(/C=C/c2nnc(Nc3ccc(Cl)cc3)o2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OCIWVHAIAULQGF-DHZHZOJOSA-N COc1ccc(OC)c(/C=C/c2nnc(Nc3ccccc3)o2)c1 chembl_34 5.0 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SDBHGXXGSNJNGD-AWNIVKPZSA-N COc1ccc(OC)c(/C=C/c2nnc(SCC(=O)c3cc(O)ccc3O)n2-c2ccc(C)cc2)c1 chembl_34 5.0 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VRLITNGQNJETOI-KGVSQERTSA-N COc1ccc(OC)c(/C=C/c2nnc(SCC(=O)c3cc(O)ccc3O)n2-c2ccc(Cl)cc2)c1 chembl_34 4.5 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WSHSTIWZUOOODA-MDWZMJQESA-N COc1ccc(OC)c(/C=C/c2nnc(SCC(=O)c3cc(O)ccc3O)n2-c2ccccc2)c1 chembl_34 5.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PPCLQODHHHFYIA-MDWZMJQESA-N CCSc1nnc(/C=C/c2cc(OC)ccc2OC)n1-c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +HVGLXJIYKCVMCC-KPKJPENVSA-N COc1ccc(OC)c(/C=C/c2nnc(SC)n2-c2ccc(C)cc2)c1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +RMYLBLJBCAZFRT-LFYBBSHMSA-N CCSc1nnc(/C=C/c2cc(OC)ccc2OC)n1-c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HSPLKMWNKMGXFL-NYYWCZLTSA-N COc1ccc(OC)c(/C=C/c2nnc(SC)n2-c2ccc(Cl)cc2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CHEMZHJQHCVLFI-MKICQXMISA-N COc1cc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O chembl_34 4.0 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +RYIHMOXXDTXFLG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(Cn4ccnc4)nn3)c(F)cc2c1=O chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +RVQXAJSBJPKHOK-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNCc4ccc(F)cc4)nn3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IPWYVPPLXIWGMX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNCc4ccccc4)nn3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PFFWEBUGQAEKQC-UHFFFAOYSA-N Cc1ccc(NCc2cn(-c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)nn2)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DBCGWWFTCFNCEF-UHFFFAOYSA-N COc1ccc(NCc2cn(-c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)nn2)cc1 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SQHGXBHWMRIXEQ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNc4ccc(Cl)cc4)nn3)c(F)cc2c1=O chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FZJGVZYEGOMSMG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNc4ccc(F)cc4)nn3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VYMRFWDUIIYMKX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNc4ccccc4)nn3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VHMBIGLCHQOBEX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNC4CCCCCC4)nn3)c(F)cc2c1=O chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +YXIVHBBMEYEBKP-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNC4CCCCC4)nn3)c(F)cc2c1=O chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +GJZOETDOICSBGM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNC4CCCC4)nn3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HIAVSOCUXQRDJL-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNC4CC4)nn3)c(F)cc2c1=O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ADRPOWWYLCCGML-UHFFFAOYSA-N CC(C)NCc1cn(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)nn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WABHGYBUIVRQDL-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CN4CCNCC4)nn3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DIXCMUJPKFMADG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CN4CCOCC4)nn3)c(F)cc2c1=O chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YJYCFAQRFAXYAE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CN4CCCCC4)nn3)c(F)cc2c1=O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +CVMIQHBEWOFHMX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cc(CN4CCCC4)nn3)c(F)cc2c1=O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +AYUNQQFHTGZDCL-UHFFFAOYSA-N CCCN(CCC)Cc1cn(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)nn1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +LDPBTJJFHYMEPW-UHFFFAOYSA-N CCN(CC)Cc1cn(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)nn1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +YQLQRXFWJSIIMU-UHFFFAOYSA-N CN(C)Cc1cn(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)nn1 chembl_34 5.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SZXCFFGAOWPYMP-JLHYYAGUSA-N CCSc1nnc(/C=C/c2cc(OC)ccc2OC)n1-c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OHJHTXVFVKYKFR-FMIVXFBMSA-N COc1ccc(OC)c(/C=C/c2nnc(SC)n2-c2ccccc2)c1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +QERLVAKFFVNAQS-IZZDOVSWSA-N COc1ccc(OC)c(/C=C/c2nnc(S)n2-c2ccc(C)cc2)c1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +SZAPSUMZRGZLGR-XCVCLJGOSA-N COc1ccc(OC)c(/C=C/c2nnc(S)n2-c2ccc(Cl)cc2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UQPQHTFBVKOCQS-DHZHZOJOSA-N COc1ccc(OC)c(/C=C/c2nnc(S)n2-c2ccccc2)c1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +KTQSVVZKFGLRLY-IZZDOVSWSA-N COc1ccc(OC)c(/C=C/C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)c1 chembl_34 4.0 4.0 4.0 fungi +JWKMOVCTYOPMSG-IZZDOVSWSA-N COc1ccc(OC)c(/C=C/C2=NN(C(C)=O)C(c3ccc(Cl)cc3)O2)c1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +BBAPMLMMVLABSY-FMIVXFBMSA-N COc1ccc(OC)c(/C=C/C2=NN(C(C)=O)C(c3ccccc3)O2)c1 chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +TUJCUHAUSYAMOX-VNOMIQDESA-N COc1ccc(OC)c(/C=C/C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1 chembl_34 4.0 4.0 4.0 fungi +CIGSBCIJOLHRPQ-XWISFQRESA-N COc1ccc(OC)c(/C=C/C(=O)N/N=C/c2ccc(Cl)cc2)c1 chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LMHHCUGAQMREDD-UQNIYPKTSA-N COc1ccc(OC)c(/C=C/C(=O)N/N=C/c2ccccc2)c1 chembl_34 4.0 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +BRIGRRYMHXIENP-UHFFFAOYSA-N S=c1n(CN2CCOCC2)nc(-c2cccc(Cl)c2)n1-c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QUIDTJCSMFOVJI-UHFFFAOYSA-N S=c1n(CN2CCCCC2)nc(-c2cccc(Cl)c2)n1-c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HAEFIWPTXUJIOS-UHFFFAOYSA-N CCN(CC)Cn1nc(-c2cccc(Cl)c2)n(-c2ccc(Br)cc2)c1=S chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SFRLUTAJBILIRL-UHFFFAOYSA-N S=c1n(CN2CCOCC2)nc(-c2ccc(Cl)cc2)n1-c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZQNJPTLSBAMCBP-UHFFFAOYSA-N S=c1n(CN2CCCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccc(Br)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +PKTLLILSPFBESW-UHFFFAOYSA-N S=c1n(CN2CCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QVDVAMZGRVURBO-UHFFFAOYSA-N CCN(CC)Cn1nc(-c2ccc(Cl)cc2)n(-c2ccc(Br)cc2)c1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZSFZJUMLFLHLSK-UHFFFAOYSA-N S=c1n(CN2CCOCC2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RAOZUYQAOPMAFV-UHFFFAOYSA-N S=c1n(CN2CCCCC2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +PVQAXEYKNJVVJH-UHFFFAOYSA-N S=c1n(CN2CCCC2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +YTBYGJJJXMOURP-UHFFFAOYSA-N CCN(CC)Cn1nc(-c2ccccc2Cl)n(-c2ccc(Br)cc2)c1=S chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ITRLCDVBCWNMRE-UHFFFAOYSA-N S=c1n(CN2CCOCC2)nc(-c2ccccc2)n1-c1ccc(Br)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +NQRGIOUGWGQKQM-UHFFFAOYSA-N S=c1n(CN2CCCCC2)nc(-c2ccccc2)n1-c1ccc(Br)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +LWXLKTTWEVPRHL-UHFFFAOYSA-N S=c1n(CN2CCCC2)nc(-c2ccccc2)n1-c1ccc(Br)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +XXUNARMYCHADCR-UHFFFAOYSA-N CCN(CC)Cn1nc(-c2ccccc2)n(-c2ccc(Br)cc2)c1=S chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +AEVQVTSKXFTMCV-UHFFFAOYSA-N COc1cccc2c(Oc3ccc4c(C)cc(=O)oc4c3)cc(Cl)nc12 chembl_34 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ZXUCJCWXNGHLTG-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3cc(Cl)nc4c3ccc3ccccc34)ccc12 chembl_34 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AKEWMCXXULUQBA-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3cc(Cl)nc4ccccc34)ccc12 chembl_34 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +JUECDBBZANHRHF-UHFFFAOYSA-N Cc1ccc2nc(Cl)cc(Oc3ccc4c(C)cc(=O)oc4c3)c2c1 chembl_34 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HHLCVGIBALIOMF-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3cc(Cl)nc4ccc(Br)cc34)ccc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +TYYPTDMNSGDBNN-UHFFFAOYSA-N Cc1ccc2c(Oc3ccc4c(C)cc(=O)oc4c3)cc(Cl)nc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +DTYWOEVDFAUQSV-UHFFFAOYSA-N Cc1cc(=O)oc2cc(Oc3cc(Cl)nc4c(C)cccc34)ccc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +DVVAVWNGAFFCNW-UHFFFAOYSA-N COc1ccccc1-c1csc(N)n1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +LRGAGMYFYANVCS-UHFFFAOYSA-N Cc1ccc2nc(Sc3ccc(Cl)cc3)c(-c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N)cc2c1 chembl_34, spark 3.0 4.0 3.0 gram-negative +QCAPBJXLZHUUCA-UHFFFAOYSA-N Cc1ccc2nc(Sc3ccc(Cl)cc3)c(-c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +OFBCJCPDWPFTEU-UHFFFAOYSA-N Cc1ccc(Sc2nc3ccc(C)cc3cc2-c2c(C#N)c(N)nc(Sc3ccc(Cl)cc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +LBQOCCUYNZTBPL-UHFFFAOYSA-N Cc1ccc(Sc2nc3ccc(C)cc3cc2-c2c(C#N)c(N)nc(Sc3ccc(C)cc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 3.5 gram-positive +APJDPUUFMAQCHA-UHFFFAOYSA-N Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4cc(C)ccc4nc3Sc3ccccc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +BIESLFLBYVQESM-UHFFFAOYSA-N Cc1ccc2nc(Sc3ccccc3)c(-c3c(C#N)c(N)nc(Sc4ccccc4)c3C#N)cc2c1 chembl_34, spark 4.0 4.0 3.5 gram-positive +FIAFJDHMHSXPQL-UHFFFAOYSA-N N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1cc2ccccc2nc1Sc1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YNNBFWYEHXHJED-UHFFFAOYSA-N Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4ccccc4nc3Sc3ccc(Cl)cc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +IZRGULSMMWBTNM-UHFFFAOYSA-N N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1cc2ccccc2nc1Sc1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KNOUJINOOBPFNG-UHFFFAOYSA-N Cc1ccc(Sc2nc3ccccc3cc2-c2c(C#N)c(N)nc(Sc3ccc(C)cc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +ZUZXIDBFANJGLS-UHFFFAOYSA-N Cc1ccc(Sc2nc3ccccc3cc2-c2c(C#N)c(N)nc(Sc3ccccc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +IJNDJTCWPHIKFB-UHFFFAOYSA-N N#Cc1c(N)nc(Sc2ccc(Cl)cc2)c(C#N)c1-c1cc2ccccc2nc1Sc1ccccc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XAPWHHVJBKRAFD-UHFFFAOYSA-N Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4ccccc4nc3Sc3ccccc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 3.5 gram-positive +QJZIYYXASMERRP-UHFFFAOYSA-N N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1cc2ccccc2nc1Sc1ccccc1 chembl_34, spark 3.0 4.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +ABHDIAKPVGINRP-UHFFFAOYSA-N Cc1ccc2nc(Sc3ccc(Cl)cc3)c(C=O)cc2c1 chembl_34, spark 3.0 4.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HTNVODVHAPXYFK-UHFFFAOYSA-N Cc1ccc(Sc2nc3ccc(C)cc3cc2C=O)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] [] gram-positive +SNDISBPRFZONEZ-UHFFFAOYSA-N O=Cc1cc2ccccc2nc1Sc1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JVRRGFMBPIEXGI-UHFFFAOYSA-N Cc1ccc(Sc2nc3ccccc3cc2C=O)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PVUFOUOLULOGPH-UHFFFAOYSA-N O=Cc1cc2ccccc2nc1Sc1ccccc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GEBJGRMMUHSYEO-UHFFFAOYSA-N Cc1ccc(Sc2nc(N)c(C#N)c(-c3cc4cc(C)ccc4nc3Sc3ccc(Cl)cc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +DHUNCGFLCPDGIS-UHFFFAOYSA-N Cc1ccc(Sc2nc3ccc(C)cc3cc2-c2c(C#N)c(N)nc(Sc3ccccc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +HJYGMEBVMUQKRP-UHFFFAOYSA-N Cc1ccc2nc(Sc3ccccc3)c(-c3c(C#N)c(N)nc(Sc4ccc(Cl)cc4)c3C#N)cc2c1 chembl_34, spark 3.0 4.0 4.0 fungi +RTKJZGLBIUSHRC-UHFFFAOYSA-N Cc1ccc(Sc2nc3ccccc3cc2-c2c(C#N)c(N)nc(Sc3ccc(Cl)cc3)c2C#N)cc1 chembl_34, spark 4.0 4.0 gram-positive +KUKXTRCUGVWKFV-UHFFFAOYSA-N Cc1ccc2nc(Sc3ccccc3)c(C=O)cc2c1 chembl_34, spark 3.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OFPVIOVTTMWTNX-SOFGYWHQSA-N O=C(/C=C/c1ccc2ccccc2c1)C1C(=O)NC(=S)NC1=O chembl_34 4.0 4.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IWBUOUMNVHFWRB-ZZXKWVIFSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=S)NC1=O chembl_34 4.0 4.0 3.0 gram-positive +USHQOZVERDXUSD-SNAWJCMRSA-N O=C(/C=C/c1cccc([N+](=O)[O-])c1)C1C(=O)NC(=S)NC1=O chembl_34 4.0 4.0 3.0 gram-positive +PYOFLFMVKCNFQG-HWKANZROSA-N COc1ccc(/C=C/C(=O)C2C(=O)NC(=S)NC2=O)cc1OC chembl_34 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +BZKSMVCTKWYXCN-QPJJXVBHSA-N COc1ccc(/C=C/C(=O)C2C(=O)NC(=S)NC2=O)cc1 chembl_34 4.0 4.0 3.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +GLTJCKKZZLKRAJ-VOTSOKGWSA-N O=C(/C=C/c1ccccc1)C1C(=O)NC(=S)NC1=O chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +MWMDMRCZUYCLIS-AATRIKPKSA-N O=C(/C=C/c1ccccc1Cl)C1C(=O)NC(=S)NC1=O chembl_34 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +BJIGVNDWTNLRCL-ZZXKWVIFSA-N O=C(/C=C/c1ccc(Cl)cc1)C1C(=O)NC(=S)NC1=O chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +OJTBDIDYKNEADA-ZZXKWVIFSA-N O=C(/C=C/c1ccc(O)cc1)C1C(=O)NC(=S)NC1=O chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +NZQYOLLUOOLDSX-VOTSOKGWSA-N Cc1ccc(/C=C/C(=O)C2C(=O)NC(=S)NC2=O)cc1 chembl_34 4.0 4.0 3.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +BUCBSWXVEPBWPO-AATRIKPKSA-N O=C(/C=C/c1ccccc1O)C1C(=O)NC(=S)NC1=O chembl_34 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +KSYLVBRLIMTALS-OEAKJJBVSA-N COc1ccc2cc(/C=N/n3c(Cc4ccc(S(C)(=O)=O)cc4)n[nH]c3=S)ccc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YIBPPJUFJJMKMO-MHWRWJLKSA-N CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2cccs2)cc1 chembl_34 5.0 5.5 6.0 [] [] [] fungi +DSIFUHVSADLMHB-XDHOZWIPSA-N CSc1ccc(/C=N/n2c(Cc3ccc(S(C)(=O)=O)cc3)n[nH]c2=S)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +OOPKUQIZULKYJG-LFVJCYFKSA-N CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)cc1 chembl_34 5.0 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RXWTZUMHYBZLRV-KEBDBYFISA-N CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2c(F)cccc2Cl)cc1 chembl_34 5.5 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QJRMKAYJQJWOLA-YBFXNURJSA-N CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZFFYFXYBYIXHIB-YBFXNURJSA-N CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2ccccc2F)cc1 chembl_34 5.5 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YTQPABXEXPTVRM-YBFXNURJSA-N CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QRFNTMOCDIUNLL-WOJGMQOQSA-N CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2cccnc2)cc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YEGQOEZEHLLQGU-YBFXNURJSA-N CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2ccccc2Cl)cc1 chembl_34 5.0 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IWMNBOKNRQAOBS-HRJKFMCISA-N C/C(=C/CC/C=C/CO)CC/C=C(/C)CC/C=C(\C)CO chembl_34 5.0 5.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VLVIJFKZGZRXJO-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccccc1S chembl_34 3.0 fungi +MLXOOHRDTODLNA-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cnccn1 chembl_34 3.0 fungi +UZBLQVFRPBBGJQ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(Cc1cccs1)c1ccccc1 chembl_34 3.0 fungi +JRQQNOLNICYJLG-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccs1 chembl_34 3.0 fungi +NKGYIYMYWPFGSJ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCC(=O)Nc1cccc(O)c1 chembl_34 3.0 fungi +XARRGEATYHLHPR-UHFFFAOYSA-N Cc1nccn1CCC(=O)Nc1cccc(O)c1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +HSSLZCYOKWFMGU-UHFFFAOYSA-N O=C(CCn1ccnc1)Nc1cccc(O)c1 chembl_34 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +IRBAUXCXJGRVPK-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1C(C)C(=O)Nc1cccc(O)c1 chembl_34 3.0 fungi +UNDHSYDBQKGUKS-UHFFFAOYSA-N O=C(Cn1ccnc1)Nc1cccc(O)c1 chembl_34 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RXXUKDRHWIQYNG-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1cccc(O)c1 chembl_34 3.0 fungi +WXYHYPAJYOTCTH-UHFFFAOYSA-N Cc1nccn1CC(=O)Nc1cccc(O)c1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +HCAOTMOAYWZIFJ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)CNc1ccc(Cl)cc1 chembl_34 3.0 fungi +HGFCYFDCISOYDV-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CC(=O)CNc1cccc(Cl)c1 chembl_34 3.0 fungi +YQXSDFOSHMTXON-UHFFFAOYSA-N COc1ccccc1NCC(=O)Cn1cc([N+](=O)[O-])nc1C chembl_34 3.0 fungi +MAOIRSRZBRTZFW-UHFFFAOYSA-N Cc1ccc(NCC(=O)Cn2cc([N+](=O)[O-])nc2C)cc1 chembl_34 3.0 fungi +PKMBDYJFZRDDTQ-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CC(=O)CNc1ccccc1 chembl_34 3.0 fungi +UHPDYNPCIOCOOG-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CC(CNc1ccccc1)Nc1ccccc1 chembl_34 4.0 fungi +FAYROWPRGZRDEC-UHFFFAOYSA-N OC(Cn1ccnc1)c1ccc(Br)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +YTZCOVPVCBETSO-UHFFFAOYSA-N O=C(Cn1ccnc1)c1ccc(Br)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +PWFVNVYRKXDPGV-UHFFFAOYSA-N O=C(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AJACZCOXBKQJDY-UHFFFAOYSA-N COc1ccc(NC(=S)Nn2c(-c3ccc([N+](=O)[O-])cc3)cnc2S)cc1 chembl_34 6.0 fungi +XWVYSLPZNFISSJ-UHFFFAOYSA-N Cc1ccc(NC(=S)Nn2c(-c3ccc([N+](=O)[O-])cc3)cnc2S)cc1 chembl_34 5.0 fungi +RMBKVCBDUDQGKL-UHFFFAOYSA-N Cc1ccccc1NC(=S)Nn1c(-c2ccc([N+](=O)[O-])cc2)cnc1S chembl_34 5.0 fungi +SBBQMMGJGKPSQZ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCNc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +NYMNSGMELPGXQB-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCNc1ccccc1[N+](=O)[O-] chembl_34 4.0 fungi +LZLPNIFYGFTXPV-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCNc1ccccc1 chembl_34 4.0 fungi +XMQQYRXOKDYDJE-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN(C(C)C)C(C)C chembl_34 5.0 fungi +IWEFCIBYDJOUSE-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCNC(C)C chembl_34 5.0 fungi +PEEXMDXCHYBNHW-UHFFFAOYSA-N CCCNCCn1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +CYQOVXXKQDXIAY-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1cccc2ccccc12 chembl_34 3.0 fungi +JEUKLGYLPBCDRQ-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1c(Br)cc(Br)cc1Br chembl_34 3.0 fungi +MFXONBWYKINNLH-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccccc1[N+](=O)[O-] chembl_34 3.0 fungi +DOAHTPHEJKMQTI-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccccc1S chembl_34 3.0 fungi +PEIPIOYIVHDRSG-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1cccc(Cl)c1 chembl_34 3.0 fungi +ADESTQRCCDLHEL-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccccc1Cl chembl_34 3.0 fungi +PUSKQLSZSCOWSR-UHFFFAOYSA-N Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccccc1 chembl_34 3.0 fungi +GTBPXCFUWQYRRT-UHFFFAOYSA-N S=C(Nc1cccc2ccccc12)Nn1ccnc1-c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UDHAISIVDLYOIT-UHFFFAOYSA-N COc1ccc(NC(=S)Nn2ccnc2-c2ccc(Br)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +TYPPHJDXTIEUPO-UHFFFAOYSA-N COc1ccccc1NC(=S)Nn1ccnc1-c1ccc(Br)cc1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +QLANEDZDSSHBMH-UHFFFAOYSA-N Cc1ccc(NC(=S)Nn2ccnc2-c2ccc(Br)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZPCQCLXTQSVGME-UHFFFAOYSA-N Cc1ccccc1NC(=S)Nn1ccnc1-c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CDRVZJGHAFPWKK-UHFFFAOYSA-N S=C(Nc1cccc2ccccc12)Nn1ccnc1-c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ITBKOVDZCNNHRB-UHFFFAOYSA-N COc1ccc(NC(=S)Nn2ccnc2-c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WZMVANRKXQOWGG-UHFFFAOYSA-N COc1ccccc1NC(=S)Nn1ccnc1-c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LTCKGJFJTXDMGG-UHFFFAOYSA-N Cc1ccc(NC(=S)Nn2ccnc2-c2ccc(Cl)cc2)cc1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +ZKALLVWXRXYOHG-UHFFFAOYSA-N Cc1ccccc1NC(=S)Nn1ccnc1-c1ccc(Cl)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IKGZRXPCTLSNPT-UHFFFAOYSA-N Cc1nccn1CC(O)c1ccc(-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UPSSQHOGZUHIQB-UHFFFAOYSA-N Cc1nccn1CC(O)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 fungi +SDKMQQSXCIUDBB-UHFFFAOYSA-N Cc1nccn1CC(O)c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LXOGVWIKEDNWAA-UHFFFAOYSA-N Cc1nccn1CC(O)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GPSOPQXEZCQWKA-UHFFFAOYSA-N Cc1nccn1CC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +HIRBXIFVUXDAPG-UHFFFAOYSA-N Cc1nccn1CC(=O)c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SDQNOFICLCGYFJ-UHFFFAOYSA-N Cc1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 fungi +HJNPBBUSFOULEU-UHFFFAOYSA-N Cc1nccn1CC(=O)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SRGQJTXIGVMTFD-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CNc1cccc2ccccc12 chembl_34 4.0 fungi +AHOCWKDWOUJNMQ-UHFFFAOYSA-N Cc1ccc(NCn2c([N+](=O)[O-])cnc2C)cc1 chembl_34 4.0 fungi +FVRURUMIUDKOIP-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CNc1ccccc1 chembl_34 4.0 fungi +MQOLFBVBPYNXFK-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CN(C(C)C)C(C)C chembl_34 4.0 fungi +BFWWOKUVXXSKRO-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)COc1ccc2ccccc2c1 chembl_34 3.0 fungi +ABEVFEQTVJBSQA-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)COc1cccc2ccccc12 chembl_34 4.0 fungi +TXMLVFJIRJRWIH-UHFFFAOYSA-N Cc1ccccc1OCC(O)Cn1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +SBXJJHDNZTVDEG-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)COc1ccccc1 chembl_34 4.0 fungi +QBRZTBBVCIXDDY-UHFFFAOYSA-N CCCCNCC(O)Cn1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +SWNXKOQHFIJCND-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)CNCC(C)C chembl_34 4.0 fungi +YMXSMDZYCJVGLB-UHFFFAOYSA-N COc1ccc(N2CCN(CCn3nc(-c4ccc(Cl)cc4)ccc3=O)CC2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OMVQBQINUJQERS-UHFFFAOYSA-N O=c1ccc(-c2ccc(Cl)cc2)nn1CCN1CCN(c2ccc(F)cc2)CC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SWKWENRGTATKFX-UHFFFAOYSA-N O=c1ccc(-c2ccc(Cl)cc2)nn1CCN1CCN(c2ccc(Cl)cc2)CC1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BPHJAVDYWBHSET-UHFFFAOYSA-N O=c1ccc(-c2ccc(Cl)cc2)nn1CCN1CCN(c2ccccc2)CC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZQLHJVPQKMXGQD-UHFFFAOYSA-N COc1ccc(-c2ccc(=O)n(CCN3CCN(c4ccc(OC)cc4)CC3)n2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UDDGDIPXSVKPAG-UHFFFAOYSA-N COc1ccc(-c2ccc(=O)n(CCN3CCN(c4ccc(F)cc4)CC3)n2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OLTJUWAUSJWQOL-UHFFFAOYSA-N COc1ccc(-c2ccc(=O)n(CCN3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GOTQCSCCTZEWRN-UHFFFAOYSA-N COc1ccc(-c2ccc(=O)n(CCN3CCN(c4ccccc4)CC3)n2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LINWTVPLMKXCBB-UHFFFAOYSA-N COc1ccc(N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FJJGCUVHMGQGNW-UHFFFAOYSA-N O=c1ccc(-c2ccccc2)nn1CCN1CCN(c2ccc(F)cc2)CC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VCODTSDTELJOTG-UHFFFAOYSA-N O=c1ccc(-c2ccccc2)nn1CCN1CCN(c2ccc(Cl)cc2)CC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GJDSMCSPHGVZQW-UHFFFAOYSA-N O=c1ccc(-c2ccccc2)nn1CCN1CCN(c2ccccc2)CC1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZHVVGVIUSPBURO-UHFFFAOYSA-N O=C1C(SCc2ccc(Cl)cc2)=C(N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)c2ccccc21 chembl_34 5.0 [] [] [] fungi +RRXVLIQEKLQYOK-UHFFFAOYSA-N O=C1C(SCc2ccc(Cl)cc2)=C(N2CCSCC2)C(=O)c2ccccc21 chembl_34 5.0 4.0 [] [] ['Polyketides'] fungi +UDIFQNCMYIRHJW-UHFFFAOYSA-N O=C1C(SCc2ccc(Cl)cc2)=C(N2CCCC2)C(=O)c2ccccc21 chembl_34 4.0 5.0 4.0 [] [] ['Polyketides'] fungi +FMAPXZGGZANUTG-UHFFFAOYSA-N O=C1C2=C(SCCCCSC3=C(SCCCCS2)C(=O)c2ccccc2C3=O)C(=O)c2ccccc21 chembl_34 3.0 5.0 6.0 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +LRYQVMVABAWOOD-UHFFFAOYSA-N O=C1C(Sc2ccc(O)cc2)=C(Sc2ccc(O)cc2)C(=O)c2ccccc21 chembl_34 4.0 5.0 4.0 [] [] [] fungi +UNZDHEZOIKOZMO-UHFFFAOYSA-N O=C1C(SCCOc2ccccc2)=C(SCCOc2ccccc2)C(=O)c2ccccc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +ZVKJRFJUCKVVLK-UHFFFAOYSA-N COC(=O)CCSC1=C(SCCC(=O)OC)C(=O)c2ccccc2C1=O chembl_34 4.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +HZUTUDUKNQGYNU-UHFFFAOYSA-N CCOC1=C(Sc2nccn2C)C(=O)c2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +NWGNBMQDXLBFAM-UHFFFAOYSA-N CCOC1=C(Sc2ccc(O)cc2)C(=O)c2ccccc2C1=O chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QHUIWOIINMFRIO-UHFFFAOYSA-N O=C1C(Cl)=C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C(=O)c2ccccc21 chembl_34 4.0 [] [] ['Polyketides'] fungi +HKWJIWWZURTEOD-UHFFFAOYSA-N COC(=O)CCSC1=C(Cl)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +TVZUHBKOHNLZNA-UHFFFAOYSA-N O=C1C(SCc2ccc(Cl)cc2)=C(N2CCCCC2)C(=O)c2ccccc21 chembl_34 4.0 [] [] [] acid-fast +IYIRXMLNYPMWRW-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CC(=O)N(c2ccccc2)C1 chembl_34 5.0 acid-fast +QJDYPTRYVIRCQZ-UHFFFAOYSA-N COc1ccc(-c2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)o2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QPWIBTJRAUDOBO-UHFFFAOYSA-N Cc1ccc(-c2nnc(NC(=O)C3CC(=O)N(c4ccccc4)C3)o2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CXFKMCBHHLKGBU-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CC(=O)N(c2ccccc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PYMMEAHCWWYNLP-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccccc2)o1)C1CC(=O)N(c2ccccc2)C1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JBZJYYAHDSYYCF-UHFFFAOYSA-N O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1cccc(F)c1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SIJFCEGUKDOVDI-UHFFFAOYSA-N O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1cccc(Cl)c1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BFPGYRHRSQTPCL-UHFFFAOYSA-N O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1ccc(O)cc1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RFHULRZFGAJOMG-UHFFFAOYSA-N O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AUYFIGJFYHRYFC-UHFFFAOYSA-N O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1ccccc1Cl chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DTRIATWDVCCSHY-UHFFFAOYSA-N O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 4.0 fungi +MJZKXVWWMUBNQF-UHFFFAOYSA-N COc1cc(C2C(Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)ccc1O chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OORTWMJYYANUNV-UHFFFAOYSA-N CN(C)c1ccc(C2C(Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)cc1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PRFDZUYKDHMEGD-UHFFFAOYSA-N COc1ccc(C2C(Cl)C(=O)N2NC(=O)NCC(=O)N2c3ccccc3Sc3ccccc32)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +TVSPUTPGVFTAAE-UHFFFAOYSA-N O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CVEIOKXTVKKUGM-CCEZHUSRSA-N O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)C(Cl)C1/C=C/c1ccccc1 chembl_34 4.0 3.5 4.0 [] [] ['Alkaloids'] fungi +JDRAWYASFLKQNS-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(Cl)ccc21 chembl_34, spark 3.0 4.0 4.0 [] [] ['Polyketides'] fungi +YFQISSPWMMUWJH-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(OC)ccc21 chembl_34, spark 4.0 4.0 3.0 [] [] ['Polyketides'] gram-positive +JPKAZMZSDPMTOB-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(C)ccc21 chembl_34, spark 3.5 4.75 3.0 [] [] ['Polyketides'] gram-negative +NRNXZRSGHVUQAA-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(Cl)ccc21 chembl_34, spark 3.5 3.75 3.0 gram-negative +YQYRGKYECVODTI-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(OC)ccc21 chembl_34, spark 4.0 4.0 3.0 gram-positive +NVVROCXLWBUVKK-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(C)ccc21 chembl_34, spark 4.0 3.75 3.0 gram-positive +AALPFYJBWOOMPY-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(Cl)ccc21 chembl_34, spark 3.5 4.0 3.5 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +GGSQURZZMWVSGP-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(OC)ccc21 chembl_34, spark 3.5 4.0 3.0 [] [] [] gram-negative +ZYHCTSFTWKUOBJ-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(C)ccc21 chembl_34, spark 3.5 3.75 3.5 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BISTXFPOPQLRTC-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(Cl)ccc21 chembl_34, spark 3.5 4.0 3.0 [] [] ['Polyketides'] gram-negative +PTFSTAPDIVWNLZ-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(OC)ccc21 chembl_34, spark 3.0 4.25 3.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +CEIQTWTWXXSRHV-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2cc(C)ccc21 chembl_34, spark 4.0 3.25 3.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +REHBTEONZBUCCG-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CCCC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2ccccc21 chembl_34, spark 4.0 4.0 3.0 [] [] ['Polyketides'] gram-positive +YPUHPIIAADDTKL-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2ccccc21 chembl_34, spark 3.5 4.0 3.5 [] [] ['Polyketides'] gram-negative +CAOWAVHTPWKVTL-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc2ccccc21 chembl_34, spark 4.0 4.0 3.5 gram-positive +XRIWLFZOXUXIKA-UHFFFAOYSA-N C=CCn1c(=O)c(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc2ccccc21 chembl_34, spark 4.0 4.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UTXXRUVGTIMJGZ-UHFFFAOYSA-N c1ccc(CNc2nnc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)s2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XQACFBRDKUNTPD-UHFFFAOYSA-N S=c1[nH]nc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1Cc1ccccc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +RHDUOHNQOKLRTI-UHFFFAOYSA-N S=c1[nH]nc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1C1CCCCC1 chembl_34 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YFOUKUFASLDLBT-UHFFFAOYSA-N C=CCn1c(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n[nH]c1=S chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +LFRWVPKJJGXRPM-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC(=S)NC(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OUSIUGDOMMNLFS-UHFFFAOYSA-N CCOC(=O)NC(=S)NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 chembl_34 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GYAZXEHYLQXLFK-UHFFFAOYSA-N COc1ccc(CNC(=S)NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +ZDSLOIZVOZAQQB-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC(=S)NC1CCCCC1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +SEMXOVJLUHVJSF-UHFFFAOYSA-N COc1ccc(Cn2c(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n[nH]c2=S)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +QALVQTQDMFCYBD-QURGRASLSA-N Cc1cc(C)nc(-n2nc(N)c(/N=N/c3ccc(F)cc3)c2N)n1 chembl_34 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +VYLCUWHJURVXIX-QURGRASLSA-N Nc1nn(-c2nc3ccccc3s2)c(N)c1/N=N/c1ccc(F)cc1 chembl_34 5.0 5.5 5.5 [] [] ['Alkaloids'] fungi +ANRDPNNOJXFHDR-FMQUCBEESA-N Nc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(N)c1/N=N/c1ccc(F)cc1 chembl_34 5.0 6.0 6.0 fungi +ODBZJIXJPXNCRR-FMQUCBEESA-N Nc1nn(-c2ccccc2)c(N)c1/N=N/c1ccc(F)cc1 chembl_34 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +UXSAFFXXBVXODU-GHVJWSGMSA-N Nc1nn(-c2nc3ccc(F)cc3s2)c(N)c1/N=N/c1ccc(F)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +ITNHZFNFKGOPSX-OCOZRVBESA-N Cc1cc(-n2nc(N)c(/N=N/c3ccc(F)cc3)c2N)nc2ccccc12 chembl_34 5.5 5.5 4.0 [] [] ['Alkaloids'] gram-positive +VKCNTFHMXONFSY-GHVJWSGMSA-N Cc1ccc2nc(-n3nc(N)c(/N=N/c4ccc(F)cc4)c3N)sc2c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +LPKVJKVMARKHCQ-GHVJWSGMSA-N Nc1nn(-c2nc3ccc(Cl)cc3s2)c(N)c1/N=N/c1ccc(F)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +IYSVGQYUWQIVNQ-QZQOTICOSA-N Nc1nn(-c2ccc(Cl)cc2)c(N)c1/N=N/c1ccc(F)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +WJAJJXXVLFYAGO-IADVHVFJSA-N C/C=C(\C)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@]6(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C chembl_34 2.0 3.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DXUDSUOEJDAPMD-IRTPQDLUSA-N C/C=C(\C)O[C@H]1[C@H](CO)[C@]2(C)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@]6(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C chembl_34 3.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +JOTYENDALIOXME-PRILPNDQSA-N C/C=C(/C)O[C@H]1[C@H](O)[C@]2(CO)[C@H](OC(C)=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@]6(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C chembl_34 3.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +MKWBKDWGUSNEJZ-IXUJYQOXSA-N C/C=C(/C)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](OC(C)=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@]6(C)O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C chembl_34 3.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +OSUPHSFBYAUURP-AKLJTMLOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCCc2cncc3ccccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FHODXLUICIGDBI-AKLJTMLOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCCc2cnc3ccccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GPMSCAIHDUSNFA-JFJRPKKDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LLIRHNFSONDVPT-AKLJTMLOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3ncccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 gram-positive +WNDBUNITINASKI-AKLJTMLOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cnc3ccccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +IZLAGGBOMFQBLY-AKLJTMLOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccnc3ccccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +CPBWZZPTMCXALW-AKLJTMLOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc3ccccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +GWLYQFYQKBGLGT-AKLJTMLOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cccc3cnccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 gram-positive +RTCIJTZOTAICGK-LXULMOGZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3[nH]ccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +ZYNSMZNREXLJGY-JZIRDJOXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc(C(=O)c3ccccc3)s2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +GYXFOXCNRLCBIU-GQWBHNFWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc(-c3ccccn3)s2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +MVADRHURRVRRCU-QKIZNIJLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncnc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 gram-positive +YZNHNCKRFGLRCT-BMRYHRHVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cccnc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 gram-positive +PBGJDJDHZSDTKP-BMRYHRHVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccccn2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 gram-positive +AKWFOBZIALPHTM-LFJGIEHRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cccs2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +CCONZSTZWHMHEM-UHFFFAOYSA-N CCCCCCCOc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ACYKBCPVPLUDLV-UHFFFAOYSA-N CCCCCCCCCCOc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XEDCEURIUJRIQR-UHFFFAOYSA-N CCCCCCCCCOc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UAWKYLCEATXDPY-UHFFFAOYSA-N CCCCCCCCOc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +BAQXXFKOZYOWMB-UHFFFAOYSA-N CCCCCCOc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +PKXUMSPHPCIHIZ-UHFFFAOYSA-N CCCCCOc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RBRLHDNXSSASQZ-UHFFFAOYSA-N CCCCOc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DBDZWZZBHTYEIG-UHFFFAOYSA-N CCCOc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LWZGNYMNMUDYMY-UHFFFAOYSA-N COc1ccc(COc2ccc3c(c2)CCc2nccn2-3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FMUSHXREOXXSPQ-UHFFFAOYSA-N Cc1ccc(COc2ccc3c(c2)CCc2nccn2-3)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +PFWFRRVQIVTSJX-UHFFFAOYSA-N Brc1ccc(COc2ccc3c(c2)CCc2nccn2-3)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +SIQKGAMZDOEPJD-UHFFFAOYSA-N Brc1cccc(COc2ccc3c(c2)CCc2nccn2-3)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YBIKUXXYUQAORY-UHFFFAOYSA-N Brc1ccccc1COc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KVLSMIHLJDQQPF-UHFFFAOYSA-N Clc1ccc(COc2ccc3c(c2)CCc2nccn2-3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WDKNBDPPEQSLRC-UHFFFAOYSA-N Clc1cccc(COc2ccc3c(c2)CCc2nccn2-3)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OUBMXGLRDVOJSM-UHFFFAOYSA-N Clc1ccccc1COc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MAMGOLGQPOLLME-UHFFFAOYSA-N Fc1ccc(COc2ccc3c(c2)CCc2nccn2-3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KATNTWDQUPNPJU-UHFFFAOYSA-N Fc1cccc(COc2ccc3c(c2)CCc2nccn2-3)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VFNJICBJCHZYFI-UHFFFAOYSA-N Fc1ccccc1COc1ccc2c(c1)CCc1nccn1-2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OIPXLAQDPUPYSN-UHFFFAOYSA-N c1ccc(COc2ccc3c(c2)CCc2nccn2-3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZTOPQDDNLVFNHO-UFHPHHKVSA-N O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3)CS[C@H]12 chembl_34 4.0 4.0 ['Cephalosporins', 'Simple coumarins'] ['Coumarins', 'β-lactams'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JPARAOKFMNMODE-AKGWNBJDSA-N O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc(NC(=O)c4cc5c(ccc6ccccc65)oc4=O)cc3)CS[C@H]12 chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +QDJXQDMVUMGTJA-GFMRIJQBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O chembl_34 6.0 6.5 gram-negative +LPUHLFGTYAEHCA-FZUACZNHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccc(OC)cc2)[C@]1(C)O chembl_34 6.0 6.0 gram-positive +RTWCLRXBPLMRHX-USCKGWCISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)c(F)c2)[C@]1(C)O chembl_34 6.0 6.0 gram-positive +ZSBXOENGOJWLFD-WQRHWOJFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)c(OC)c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IAZOWOLENNDCIZ-ZXDMFBKGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccccc3OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WRHVBBUXSAGFNQ-YCGFKHQFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LOUWEGFLVBTNQZ-YCGFKHQFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccc(F)cc2)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JLKILNCTQMYJAK-VPRSPIJESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccc(OC)cc2)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PUBBHUZTGONPDM-VIOKDQDPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OJGXKDRGPGVHIC-GFMRIJQBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)c(F)c2)[C@]1(C)O chembl_34 5.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WYNVYHRALUJHFL-UABQLZRTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +DFFURYDRDIFYNS-DBCGQHOOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(C)c(C)c2)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KYMDTSBFSWHALJ-YCGFKHQFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LCODAOJXGOXOTF-UTQGRYJLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCCNC(=O)c3ccc(OC)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JBLKTAXCVOONNL-NCNHNTPYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 6.0 6.0 gram-positive +MJRUINYONLROSG-QXMRXLSOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc(OC)c(OC)c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KGHUYQVMTRYFHW-VQPKBAQMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)c3ccc(C)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BNPUMZQXCQSSGA-NKPOFITISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc(Cl)cc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LOOWKIMXELBKHD-UEVDZCEFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccccc3OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UPVAPSGKXAAHBG-QAOCGQBZSA-N C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O chembl_34, spark 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +URBCTQBKEJDJNF-DIFFPNOSSA-N C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc34)cc2c1 chembl_34, spark 4.5 [] [] ['Alkaloids'] gram-negative +KUPGDBTUKULRSA-ISPAPPPSSA-N C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1 chembl_34, spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +SKSGONRDNZKNBF-QGHHPUGFSA-N C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3cc(N)ncn3)cc2c1 chembl_34, spark 4.5 [] [] [] gram-negative +MSFGWBJSNPMREF-PSLIRLAXSA-N C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1 chembl_34, spark 4.25 [] [] ['Alkaloids'] gram-negative +UZDQPUDWNCATGN-PSLIRLAXSA-N C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nc(N)nc3c2)c1 chembl_34, spark 4.0 [] [] [] gram-negative +QIPHQMPGDDKWIL-HWPZZCPQSA-N C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1 chembl_34, spark 4.5 [] [] ['Alkaloids'] gram-negative +WXTSVQNKDSFPGM-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1cc(F)ccc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 6.0 gram-negative +FGTIYNCWDWJVSP-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 gram-positive +WPWMFLMMSHKBBW-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 gram-positive +DMDSWBLDHQAACO-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 4.5 gram-positive +MKDICGXCOKLLQL-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 gram-positive +NLAIJTIILHYTHU-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1ccc(Cl)cc1Cl)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 gram-positive +NCVGVIHFOWDXAF-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1cccc(F)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 gram-positive +TXXITELRBUVAQY-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1ccccc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 gram-positive +JUVAKCPOVIEGNG-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 gram-positive +VRTKQGQCCRCNMM-UHFFFAOYSA-N Clc1ccc(CN(CCBr)CCn2cncn2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JIVGGNUCFVWWBM-UHFFFAOYSA-N Clc1ccccc1CN(CCBr)CCn1cncn1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KCTKMZNSQDCEOQ-UHFFFAOYSA-N Clc1ccc(CN(CCBr)CCn2cncn2)cc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BKBVHJZVZZNCSL-UHFFFAOYSA-N Clc1ccc(CN(CCBr)CCn2cncn2)c(Cl)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LILGYYKVYHJQAK-UHFFFAOYSA-N Fc1cccc(CN(CCBr)CCn2cncn2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NXXRKUOATDOLJD-UHFFFAOYSA-N Fc1ccccc1CN(CCBr)CCn1cncn1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XYGJYVNWGFTMFN-UHFFFAOYSA-N Fc1ccc(CN(CCBr)CCn2cncn2)c(F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NXURLHZDGJIFQP-UHFFFAOYSA-N Clc1cccc(CN(CCBr)CCn2cncn2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GEQLROBDSWGWJH-HNNXBMFYSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccccc1[N+](=O)[O-] chembl_34 5.0 gram-positive +RRDBTRABVKNAMJ-UHFFFAOYSA-N O=C1C(=O)N(Sc2ccccc2[N+](=O)[O-])c2c(Cl)cccc21 chembl_34 5.0 gram-positive +ZLNNIKFQADJCCC-KRWDZBQOSA-N CC(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccccc1[N+](=O)[O-] chembl_34 5.0 gram-positive +NUEUOYDJTCBTAY-INIZCTEOSA-N CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccccc1[N+](=O)[O-] chembl_34 5.0 gram-positive +LGDPUNFIIWISCQ-NSHDSACASA-N COC(=O)CC[C@H](NSc1ccc([N+](=O)[O-])cc1)C(=O)OC chembl_34 6.0 gram-positive +AXBVSRMHOPMXBA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S)cc1 chembl_34 6.0 gram-positive +ATDXPMMPVODFGD-CNVMDVFESA-N CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C2=C(C(=O)[C@H](C(=O)OC)[C@H]2CCCCCCCCCCCCCCCC)C(C(=O)OC)C1 chembl_34 4.0 [] [] [] gram-negative +PYHKPJITSOKKCV-JIRYMXQZSA-N CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@@]2(O)[C@H]1C(=O)OC chembl_34 5.0 4.0 [] [] [] gram-positive +VCKGJHXUMKMHPD-UHFFFAOYSA-N COC(=O)c1ccccc1SN1C(=O)C(=O)c2ccccc21 chembl_34 4.0 [] [] [] gram-positive +AOSJSCNKHOWBAE-UHFFFAOYSA-N O=C1C(=O)N(Sc2ccccc2)c2ccccc21 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HIAQGDLQZVMHDO-KRWDZBQOSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccccc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AKVIVLBHZGAFGR-UHFFFAOYSA-N CCOC(=O)c1ccccc1SN1C(=O)C(=O)c2cc(Br)cc(Br)c21 chembl_34 5.0 [] [] [] gram-positive +SLTFQKUBFCVCTD-UHFFFAOYSA-N O=C1C(=O)N(Sc2ccccc2[N+](=O)[O-])c2c(Br)cc(Br)cc21 chembl_34 5.0 gram-positive +XVIMHNQYBFCQLS-UHFFFAOYSA-N O=C1C(=O)N(Sc2ccccc2[N+](=O)[O-])c2ccccc21 chembl_34 5.0 gram-positive +RAIDOZGVDQFJQP-NSHDSACASA-N CCOC(=O)CC[C@H](NSc1ccccc1[N+](=O)[O-])C(=O)OCC chembl_34 5.0 gram-positive +SMQKHQYPWWLYRU-SFHVURJKSA-N CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccccc1 chembl_34 5.0 [] [] [] gram-positive +QSEGYGGEVPPZQV-UHFFFAOYSA-N O=C1C(=O)N(Sc2ccccc2[N+](=O)[O-])c2c(Br)cccc21 chembl_34 5.0 gram-positive +QURUXWNYLKQHKJ-UHFFFAOYSA-N COC(=O)c1ccccc1SN1C(=O)C(=O)c2cccc(Cl)c21 chembl_34 5.0 [] [] [] gram-positive +JHIBRMHAXWVILX-UHFFFAOYSA-N CCOC(=O)c1ccccc1SN1C(=O)C(=O)c2ccccc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NLBHQMGCUYNKHZ-VIFPVBQESA-N COC(=O)CC[C@H](NSc1ccccc1[N+](=O)[O-])C(=O)OC chembl_34 5.0 gram-positive +BWSBTAAOLDIUPI-NSHDSACASA-N CCOC(=O)CC[C@H](NSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCC chembl_34 4.0 gram-positive +QXIGGTOWIATHCU-VIFPVBQESA-N COC(=O)CC[C@H](NSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC chembl_34 4.0 gram-positive +SFCQFPUCLSDXLI-ZDUSSCGKSA-N CC(C)OC(=O)CC[C@H](NSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)C chembl_34 5.0 gram-positive +BXUWWYDCOXHWIF-INIZCTEOSA-N CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +ZJEVWZDAYYUJQW-HNNXBMFYSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +KMJIJGXJNBSSIJ-KRWDZBQOSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 gram-positive +GIZUNAVRISVFON-FQEVSTJZSA-N Cc1ccc(SN[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC(C)C)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +OHZDNYXPHKCUHV-IBGZPJMESA-N CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccc(C)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +LNDPSEQSJYEYDA-UHFFFAOYSA-N O=c1c2c(n(C3CC3)c3cc(N4CCNCC4)c(F)cc13)COB2O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SJBLZYCKRHZKID-UHFFFAOYSA-N O=c1c(Br)c(CO)n(C2CC2)c2cc(N3CCNCC3)c(F)cc12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FXRLMRMXDKRAPG-NARDEVSZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(=O)[C@H]2[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34, spark 4.0 4.25 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +KIRBQTOWFFOBNA-UHFFFAOYSA-N CCCCCC1OC(=O)Cc2cc(OC)c(O)c(O)c21 chembl_34 4.0 4.0 4.0 4.0 ['Aromatic polyketides with side chains'] ['Aromatic polyketides'] ['Polyketides'] fungi +KGMKXXGHYDBZQQ-QODDHTMCSA-N CSN1C(=O)[C@H]([C@@H](C)OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1OC(C)=O chembl_34 4.5 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +FOLQBSOOKMBUCL-NQEWKILCSA-N COc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N(SC)[C@@H]2OC(C)=O)cc(OC)c1O chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +PNBXDHUOVIHFHP-UHFFFAOYSA-N CSN1C(=O)CC1SC(C)=O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +NYOUQWVIMBQOJL-UHFFFAOYSA-N CC(=O)SC1CC(=O)N1 chembl_34 4.5 [] [] ['Amino acids and Peptides'] gram-positive +JNHSSIHRWRCTCH-GZDOIFTASA-N CSN1C(=O)[C@H]([C@@H](C)O)[C@H]1SC(C)=O chembl_34 4.5 [] [] ['Amino acids and Peptides'] gram-positive +BRIOEOPPVGIAAG-LURJTMIESA-N CSN1C(=O)C[C@@H]1OC(C)=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IZPTVTDATFVNFW-GZDOIFTASA-N CSN1C(=O)[C@H]([C@@H](C)O)[C@H]1OC(C)=O chembl_34 4.0 [] [] [] gram-positive +LLEJIEBFSOEYIV-UHFFFAOYSA-N COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC chembl_34 4.5 6.0 acid-fast +MJDMYDCQNSIPBM-UHFFFAOYSA-N NCCc1cccc2c(-c3ccc(C(F)(F)F)cc3O)cccc12 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +QAIDKGBCQPWENU-UHFFFAOYSA-N NC(N)=NCc1cccc2c(-c3ccc(C(F)(F)F)cc3)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MZUQVUSZRVXYMB-UHFFFAOYSA-N COc1cc(C(F)(F)F)ccc1-c1cccc2c(CCN)cccc12 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ZSBVWUFJQWGXRA-UHFFFAOYSA-N N=C(N)Cc1cccc2c(-c3ccc(C(F)(F)F)cc3)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RDIUPFJXRSBBGY-UHFFFAOYSA-N NC(N)=NCc1cccc2c(-c3ccc(Br)cc3)cccc12 chembl_34 5.0 [] [] [] gram-positive +DZOMIOFMMNZOAZ-UHFFFAOYSA-N NC(N)=NCc1cccc2c(-c3ccc(Cl)cc3)cccc12 chembl_34 5.0 [] [] [] gram-positive +MFLNFXYSADUHAA-UHFFFAOYSA-N NC(N)=NCc1cccc2c(-c3ccc(C4CC4)cc3)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KUSWLBZXMOUKRL-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cccc3c(CC(=N)N)cccc23)cc1 chembl_34 5.0 [] [] [] gram-positive +MUGYSLPVKAQVLH-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cccc3c(CN)cccc23)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JEBGTEWJRZHMJF-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ccc(CN)c3ccccc23)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PVKWDOWNWNUNEL-UHFFFAOYSA-N COc1cc(C(F)(F)F)ccc1-c1cccc2c(CCN=C(N)N)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BBUKUEVUTZFLEI-UHFFFAOYSA-N COc1cc(C(F)(F)F)ccc1-c1cccc2c(CN=C(N)N)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DGMBJHMKWBNWIE-UHFFFAOYSA-N NC(N)=NCCc1cccc2c(-c3ccc(C(F)(F)F)cc3)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YUVADQWDFPRNRH-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cccc3c(CN=C(N)N)cccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PRMFREOOHKEFFH-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cccc3c(CCN)cccc23)cc1 chembl_34 5.5 [] [] [] gram-positive +YRQYDARPQSEIQI-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ccc(CCN=C(N)N)c3ccccc23)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +MUYSSZRDFZCAKQ-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ccc(CCN)c3ccccc23)cc1 chembl_34 5.0 [] [] [] gram-positive +JKSFRCFBXYDJNV-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cccc3c(CCN=C(N)N)cccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WQYWRPWZSMNTBO-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ccc(CN=C(N)N)c3ccccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RGNASDKPESCGPM-UHFFFAOYSA-N COc1ccc(C(CC(=O)CC(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WBOBTHDMUMBWLK-UHFFFAOYSA-N O=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)CC(c1ccccc1)S(=O)(=O)c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AJZICAQVUIYCOE-UHFFFAOYSA-N O=C(CC(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)CC(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 chembl_34 4.5 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZQRZTAXLHPEWSF-UHFFFAOYSA-N Cc1ccc(C(CC(=O)CC(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1 chembl_34 4.0 4.5 5.5 [] [] [] fungi +BSLYDZFKDICYCT-UHFFFAOYSA-N O=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 chembl_34 4.5 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GZSDLXFYVZSWGZ-UHFFFAOYSA-N COc1cc(C(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc(OC)c1OC chembl_34 4.5 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QXMQUMUHVNFCJO-UHFFFAOYSA-N COc1ccc(C(CC(=O)c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1OC chembl_34 4.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OUMUCMXCZQTAMO-UHFFFAOYSA-N O=C(CC(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(Br)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FHZMYDDRXKZFHO-UHFFFAOYSA-N O=C(CC(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 5.0 fungi +LRXXVPOEWJTDEZ-UHFFFAOYSA-N O=C(CC(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YLLIOQNXNMNTDH-UHFFFAOYSA-N O=C(CC(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 chembl_34 4.5 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YYHIYVINQXNSAK-GTHDFCBYSA-N COc1c(N2C[C@@H](N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.Cl.O chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +GBLYBAYNQGZGCK-YBSGFIMXSA-N COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +FKMRAHZTHADKEF-WMZOPIPTSA-N CC(=O)N1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OEVFNNVGRJCBOQ-NZGUISNBSA-N O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(N5C[C@@H]6CCCN[C@@H]6C5)nc4)ccc3N12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MOROKACDRSLWKA-RDJZCZTQSA-N CC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +BDFAILCCIXZBGM-UFGBVDADSA-N CN1CCC[C@H]2CN(c3ccc(-c4ccc5c(c4)OC[C@H]4[C@H](CO)OC(=O)N54)cn3)C[C@H]21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GGGXTTVFLQYHFN-HOCLYGCPSA-N O=C1OCCN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DOCZCUVTYQVYMT-PHEKWQANSA-N C[C@@H](O)C(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RXTMGWCICXHEKG-AYWPPYMVSA-N O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(C(O)CO)nc4)ccc3N12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XHILZVYEWCNOPA-RDJZCZTQSA-N Cc1cc(C#N)ncc1-c1ccc2c(c1)OC[C@H]1[C@H](CO)OC(=O)N21 chembl_34 7.0 gram-positive +XDHCEICXCHDMFC-ICSRJNTNSA-N CCN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HQKDMILMAHDZPF-HOCLYGCPSA-N NCc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UYMNAKLWFIGLSM-LALMGQPUSA-N C[C@@H](O)C(O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YBXYUUGTTIQQAH-HKUYNNGSSA-N CC(C)N1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C1=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RHASECQMMAIDRJ-WMZOPIPTSA-N CN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C(=O)C1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBKMEHNEMDBTAX-ICSRJNTNSA-N CN1CCC(Oc2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ABKFZCBRQRWTCD-HKUYNNGSSA-N CN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)CC1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +WTLQOWLNEGXACK-RDJZCZTQSA-N Cc1cc(N2CCOC2=O)ncc1-c1ccc2c(c1)OC[C@H]1[C@H](CO)OC(=O)N21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UTFOJEDOSZUWLZ-HKUYNNGSSA-N O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(N5CCC(O)CC5)nc4)ccc3N12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RROHMTKNZJPZSQ-HOCLYGCPSA-N N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HQLDTSVJQLYNQS-RDJZCZTQSA-N O=C1COCCN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BHJUNMCOWBZEJR-WMZOPIPTSA-N O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(C5(O)CCCC5)nc4)ccc3N12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZUFQIKZXWBKSQX-MEGFBMHJSA-N CC(O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JKBLWYHIECGMDC-JQHSSLGASA-N CN1C[C@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NYOOPDRPXCXIEU-HOCLYGCPSA-N CC(C)(O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TXYISPOVHQZQKY-HOCLYGCPSA-N O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(CO)nc4)ccc3N12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JRPZTMIRCLOWKY-SPFPWHRZSA-N CC(C)N1CC(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UGELPIJYNZMNGL-ICSRJNTNSA-N CC(C)N1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C(=O)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OZSIQFSIULZQBO-RDJZCZTQSA-N CN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C1=O chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +WWHZEQYPUKTYLQ-RDJZCZTQSA-N O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(Cn5cnnn5)nc4)ccc3N12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XPUPQRISOLAXQI-HOCLYGCPSA-N NC1(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OMNGHZQFAVGDIT-HOCLYGCPSA-N Cn1nnc(-c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XGWVOPOSKSUJLX-WMZOPIPTSA-N O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(Cn5cncn5)nc4)ccc3N12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SSJIGLVDNFYIPQ-QJOPWCIASA-N NCC1CN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JKBLWYHIECGMDC-YKOWGRMDSA-N CN1CC(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YWILQAYCYZIDHW-SPIBDARASA-N O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(C(O)C5CC5)nc4)ccc3N12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WIOABYJMASCLLH-KMFMINBZSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WIOABYJMASCLLH-QRTARXTBSA-N O=C1O[C@H](CO)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WIOABYJMASCLLH-QJOPWCIASA-N O=C1OC(CO)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JKBLWYHIECGMDC-SZMVWBNQSA-N CN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PPYOBUNYXXYCKZ-AWEZNQCLSA-N N#CC1=CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +NTIIHWOIYNXOQN-HNNXBMFYSA-N N#CC1=CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XOBZQRSYGLQQEK-ZDUSSCGKSA-N N#CC1(O)CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +CATIVWSNFKDBPZ-AWEZNQCLSA-N N#CC1(O)CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AEMGUUCTPHPTFS-INIZCTEOSA-N CC(C#N)=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 chembl_34 4.0 5.0 gram-negative +PEVPIZLZAHYRLR-KRWDZBQOSA-N CC(C#N)=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 6.0 gram-positive +JQNIDWVQGGVOAQ-HNNXBMFYSA-N CCOC(=O)C(Cl)=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HGLWFRFGQASLLP-INIZCTEOSA-N CCOC(=O)C(Cl)=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UARVQBJIBOQIHJ-KRWDZBQOSA-N CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 chembl_34 4.0 4.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UZQVLEVCAOLZGL-SFHVURJKSA-N CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CHYKPGMCOZOQIR-INIZCTEOSA-N COC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CASBSLYTBBQBNV-INIZCTEOSA-N CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 chembl_34 4.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DBKRTDYEMSKJDD-KRWDZBQOSA-N CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZZUYSRWOZKTYHD-HNNXBMFYSA-N N#CC=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +BRZZZVAWNDFLLN-INIZCTEOSA-N N#CC=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YCHLDXAEZSCUQJ-KRWDZBQOSA-N CCOC(=O)CC1=CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PMVQCIXJKGEVAL-HNNXBMFYSA-N N#CCC1=CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +ATLNIYICEDCRBJ-INIZCTEOSA-N N#CCC1=CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SLFBKPAZDBVBFE-UHFFFAOYSA-N Cc1cc(O)c(C(=O)CCCCC(=O)Nc2c3sscc-3[nH]c2=O)c(=O)o1 chembl_34, spark 5.0 4.0 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +BQGITTLXFNRARZ-UHFFFAOYSA-N CCCCCCCCC(=O)c1c(O)cc(C)oc1=O chembl_34, spark 5.0 4.0 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +GVLAHMIKODGIKU-UHFFFAOYSA-N Cc1cc(O)c(C(=O)CCCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)c(=O)o1 chembl_34, spark 5.0 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +ABXPSNYVYCIKKV-UHFFFAOYSA-N CN(C)CC(CN(C)C)NC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MPPAYSQETOUNIE-UHFFFAOYSA-N NCCCN(CCCN)CCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +HWHOFAOGKVCECH-UHFFFAOYSA-N NCCN(CCN)CCNC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PNHYIRSEIOWBEV-UHFFFAOYSA-N NCCCN(CCCN)C(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +QUWIYTWTCFUKSU-UHFFFAOYSA-N NCCNCCNC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +BPKWUZYIAMQDBM-UHFFFAOYSA-N CN1CCN(CCOc2ccc3sc(CNc4nncc(-c5c(Cl)cccc5Cl)n4)nc3c2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +RJTYENYLOGJRJE-UHFFFAOYSA-N O=C(COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)NCCO chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QNDUKFPYTHQWQZ-MRVUHWHESA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](Cn4cc(CNC(=O)COc5ccc6sc(CNc7nncc(-c8c(Cl)cccc8Cl)n7)nc6c5)nn4)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +FNGYKEPRECCEOC-UHFFFAOYSA-N Cn1nc(O)c(=O)nc1SCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GMJCTQXIKRWGJL-UHFFFAOYSA-N O=C(COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)OCc1cc(=O)c(O)cn1O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XLOJXGLZDLENAS-UHFFFAOYSA-N O=C(NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)c1cc(=O)c(O)co1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +AHNIJHITSFVTBN-UHFFFAOYSA-N CS(=O)(=O)NC(=O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BNJSUTVRLMSWEM-UHFFFAOYSA-N O=S(=O)(NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)c1ccc(O)c(O)c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +GKGJMXDWNPLFGE-UHFFFAOYSA-N CCN1CCN(C(=O)NCCOc2ccc3sc(CNc4nncc(-c5c(C)cccc5O)n4)nc3c2)C(=O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XDCISJPAQYGUPS-UHFFFAOYSA-N O=C(COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1)NO chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RCLYDXAJBIQKFY-UHFFFAOYSA-N Cc1cc(NC(=O)CN(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FYNHZCLHYYFZCO-UHFFFAOYSA-N COc1ccc2sc(CNc3nncc(-c4c(C)cc(NCCN(C)C)cc4C)n3)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +CSKKEXMNKSRGOQ-UHFFFAOYSA-N Cc1cc(NCCN(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RZVMWUQLRWQKLF-UHFFFAOYSA-N COc1ccc2sc(CNc3nncc(-c4c(C)cccc4O)n3)nc2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VNZNZAJGDVEIIU-UHFFFAOYSA-N O=C(O)COc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +CUFUFHVWWSTAGG-HEUOVEHFSA-N Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N([C@@H](CC(C)C)C(=O)O)C1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BTFGKCLNGQOSTC-FOQHWYGXSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Cl)SC1=S chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +HQWNNEVSIQKVJT-MZLJFPOFSA-N Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HWWKCVHCSHZGHY-IOOSODASSA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](CC(C)C)C(=O)O)C3=O)c(C)nn2-c2ccccc2)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LFZUSYDPCWRBLO-ODLJZMMESA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@@H](CC(C)C)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OQZSOIHVULQZHS-CWGWECIMSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1\SC(=S)N([C@@H](CC(C)C)C(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GUWWJJWSGJAHIN-RRQJHILYSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccccc2OC)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MBOZCABFACFLFB-RRQJHILYSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(OC)cc2)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KXDZCLNGNORFKV-YEQYKJMHSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2cccc(C(F)(F)F)c2)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GFDUCUSUXVEHNP-XOSNUEPSSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2C)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AZPCDVMDPGKBMG-USDVNPRBSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HQJDGYJTFCMUPN-USDVNPRBSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2cccc(C)c2)SC1=S chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +WQLAFPMUSYSWSV-RRQJHILYSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccccc2C)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FZHBOIPGHDEQAS-IWSNCAFPSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccccc2)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +URBABACZSFVDAY-WIUOPQIVSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc3ccccc3c2)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MIABMYVYBYOPKE-YEQYKJMHSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(Br)cc2)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IEPOGYRIZIJSSB-YEQYKJMHSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QJIWXKXZQDLDID-YEQYKJMHSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(Cl)cc2)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RTVIGHYKZTWBCG-YEQYKJMHSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2cccc(Cl)c2)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BSEUYNWZDKPENB-YEQYKJMHSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccccc2Cl)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MZNDAXZGMLGFGS-HQLAIYHHSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(Cl)cc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BRZJBPZAJJPISW-AQTDEIITSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2c(Cl)cccc2Cl)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VXNPEOUFLOQTFS-BHJKQYKASA-N COc1ccccc1Oc1c(/C=C2\SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)c(C)nn1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GKMMDMMKHVGAHD-BHJKQYKASA-N COc1ccc(Oc2c(/C=C3\SC(=S)N([C@H](C(=O)O)C(C)C)C3=O)c(C)nn2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XQAISUGMDKBERX-MSTPFNHUSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LEWJRRQSQRMSPJ-SINAZASISA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@H](C(=O)O)C(C)C)C3=O)c(C)nn2-c2ccccc2)c(C)c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +WUGSYGLQDKSRJF-BHJKQYKASA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@H](C(=O)O)C(C)C)C3=O)c(C)nn2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WJVZRJIJBDJUNT-BHJKQYKASA-N Cc1cccc(Oc2c(/C=C3\SC(=S)N([C@H](C(=O)O)C(C)C)C3=O)c(C)nn2-c2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IBZWQYKYJIKTHV-BHJKQYKASA-N Cc1ccccc1Oc1c(/C=C2\SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)c(C)nn1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AXLONGBXLCXBPU-URBQWANRSA-N Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NEHISHSSPQJFFN-NHOMFQCRSA-N Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AQQOFKSMSJNWLC-MSTPFNHUSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BSJOLQKZXHNUTB-MSTPFNHUSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZBOROCSIPIZJJD-MSTPFNHUSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RQMAFIDGBWPCIL-MSTPFNHUSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(Cl)c2)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OWLULXHTEQRVNQ-MSTPFNHUSA-N Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KMHLAIRPDHFEGS-OCBOALCKSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VUTLLJFWGXSGSP-CBXNMNPBSA-N Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N([C@H](C(=O)O)C(C)C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YGQRWIDWIWIGOD-WQRHYEAKSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N(CC(=O)O)C1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IJQUIRUWQNCFTF-NDENLUEZSA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(C)nn2-c2ccccc2)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YWXXMAWEQWVQPJ-UNOMPAQXSA-N Cc1ccc(Oc2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(C)nn2-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VUNIYFGWSJYPOC-UNOMPAQXSA-N Cc1cccc(Oc2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(C)nn2-c2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YEWAORZJUSVSPI-UNOMPAQXSA-N Cc1ccccc1Oc1c(/C=C2\SC(=S)N(CC(=O)O)C2=O)c(C)nn1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GPRBWBOOVZYXRZ-HMAPJEAMSA-N Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1/C=C1\SC(=S)N(CC(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WZYIZAPYJANORW-WQRHYEAKSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1/C=C1\SC(=S)N(CC(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DQCJVPVLQGJBSQ-WQRHYEAKSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2)c1/C=C1\SC(=S)N(CC(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SATNEFXPKZFXOU-WQRHYEAKSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(Cl)c2)c1/C=C1\SC(=S)N(CC(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PEZHSLSNHWNURA-WQRHYEAKSA-N Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1/C=C1\SC(=S)N(CC(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QOVJSNNYQVXKHM-ZDLGFXPLSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(Cl)cc2Cl)c1/C=C1\SC(=S)N(CC(=O)O)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GZFDMVNWEOGSPC-YVLHZVERSA-N Cc1nn(-c2ccccc2)c(Oc2c(Cl)cccc2Cl)c1/C=C1\SC(=S)N(CC(=O)O)C1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZCNHOXIPSWXQHI-HUSDOTLYSA-N CC(C)[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZCNHOXIPSWXQHI-PMWBZGJESA-N CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WHIKSLGSXKIHCA-IGCCMALHSA-N CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GKGVZUKJGPCCGC-XUSGNXJCSA-N C[C@@H](n1cnc2ccc3ncsc3c2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JPGPRIIVTMKCNM-XUSGNXJCSA-N C[C@@H](n1cnc2cc3scnc3cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AKXOYOOJKIDBRC-IKFDLSNFSA-N O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +AABXXZMFZZDFMA-SUYFBKLISA-N CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IZLOHBIYHGJPBD-UHFFFAOYSA-N NCC(=O)NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +BJNBXXVGCQPKSA-UHFFFAOYSA-N OCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YQKYABDSSDDPHE-UHFFFAOYSA-N CN(C)CCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QLHTZMDJQLWNNL-UHFFFAOYSA-N O=C(CO)NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OMYVIAHKCNOLKD-UHFFFAOYSA-N Oc1ccc2sc(CNc3nncc(-c4c(O)ccc5ccccc45)n3)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QILVQTQPMGCKON-UHFFFAOYSA-N CC(C)c1ccc(NCC(O)COc2ccc3c(c2)OC2(CCN(C(=O)OC(C)(C)C)CC2)CC3=O)cc1 chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +ASMCUXOYWQGESQ-UHFFFAOYSA-N COc1ccccc1NCC(O)COc1ccc2c(c1)OC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O chembl_34 5.0 [] [] [] acid-fast +ZHSNJUXRIHJJLJ-UHFFFAOYSA-N Cc1ccccc1NCC(O)COc1ccc2c(c1)OC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O chembl_34 5.0 [] [] [] acid-fast +IHBHHGQXYZRUKQ-UHFFFAOYSA-N CC(C)c1ccc(NCC(O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)cc1 chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +BQNTWAKCHQIDBG-UHFFFAOYSA-N COc1ccc(NCC(O)COc2ccc3c(c2)OC2(CCCCC2)CC3=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KHJKXACNNPUWHL-UHFFFAOYSA-N COc1ccccc1NCC(O)COc1ccc2c(c1)OC1(CCCCC1)CC2=O chembl_34 5.0 [] [] [] acid-fast +XIEJLPNMPGHVCQ-UHFFFAOYSA-N Cc1ccccc1NCC(O)COc1ccc2c(c1)OC1(CCCCC1)CC2=O chembl_34 5.0 [] [] [] acid-fast +NWKQYGHCBISHBK-UHFFFAOYSA-N O=C1CC2(CCCCC2)Oc2cc(OCC(O)CNc3ccccc3)ccc21 chembl_34 5.0 [] [] [] acid-fast +ICOVEVIVMGBDNH-UHFFFAOYSA-N COc1ccc(CNCC(O)COc2ccc3c(c2)OC2(CCCC2)CC3=O)cc1 chembl_34 5.0 [] [] [] acid-fast +HPZFKSYYBYDUCE-UHFFFAOYSA-N O=C1CC2(CCCC2)Oc2cc(OCC(O)CNc3ccc([N+](=O)[O-])cc3O)ccc21 chembl_34 5.0 acid-fast +ZNZIQHFETZJQKG-UHFFFAOYSA-N CC(C)c1ccc(NCC(O)COc2ccc3c(c2)OC2(CCCC2)CC3=O)cc1 chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +PTTAIKAMEPQMOE-UHFFFAOYSA-N COc1ccc(NCC(O)COc2ccc3c(c2)OC2(CCCC2)CC3=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BFWVCIGJGMNZHQ-UHFFFAOYSA-N O=C1CC2(CCCC2)Oc2cc(OCC(O)CNc3cccc(F)c3)ccc21 chembl_34 6.0 [] [] [] acid-fast +FHUIUJXBMKELMM-UHFFFAOYSA-N COc1ccccc1NCC(O)COc1ccc2c(c1)OC1(CCCC1)CC2=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AZDPZNROINPLMZ-UHFFFAOYSA-N CC(C)c1ccccc1NCC(O)COc1ccc2c(c1)OC1(CCCC1)CC2=O chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +ACHOZJAPWJAQAX-UHFFFAOYSA-N O=C1CC2(CCCC2)Oc2cc(OCC(O)CNc3ccccc3Cl)ccc21 chembl_34 5.0 [] [] [] acid-fast +DUSBTELZGAFTNM-UHFFFAOYSA-N Cc1ccccc1NCC(O)COc1ccc2c(c1)OC1(CCCC1)CC2=O chembl_34 5.0 [] [] [] acid-fast +MPKWJDSADNMPQY-UHFFFAOYSA-N O=C1CC2(CCCC2)Oc2cc(OCC(O)CNc3ccccc3)ccc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DCDOIFDWXWZNDZ-RCCKNPSSSA-N Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=C/c1ccccc1Cl)c1ccccc1-3 chembl_34 2.5 [] [] ['Alkaloids'] fungi +FLPRWIUPXLVURE-WGPBWIAQSA-N Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/N=c1/[nH]c(-c2ccccc2)cs1)c1ccccc1-3 chembl_34 3.5 [] [] ['Alkaloids'] fungi +WFGGSBKVAMTAGD-LGUFXXKBSA-N Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/N=C1/NC(=O)CS1)c1ccccc1-3 chembl_34 2.5 [] [] ['Alkaloids'] fungi +AXLNRKGGSGYPMJ-VUTHCHCSSA-N CCOC(=O)C1S/C(=N\N=C2/c3ccccc3-c3nc4c(nc32)c(C)nn4-c2ccccc2)NC1=O chembl_34 3.5 [] [] ['Alkaloids'] fungi +NDOCWFUOIWILNA-ULJHMMPZSA-N Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N\NC(N)=S)c1ccccc1-3 chembl_34 3.5 [] [] ['Alkaloids'] fungi +PKNTVQNOFCIXDL-OAQYLSRUSA-N O=c1oc2ccccc2cc1-c1csc(N2N=C(c3ccc(F)cc3)C[C@@]2(O)C(F)(F)F)n1 chembl_34 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ILRDZHNXAYPEKI-OAQYLSRUSA-N O=c1oc2ccc(Br)cc2cc1-c1csc(N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)n1 chembl_34 3.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +BEYULJKLAABDSD-OAQYLSRUSA-N O=c1oc2ccccc2cc1-c1csc(N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)n1 chembl_34 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +POFGAJMQVPMYAR-OAHLLOKOSA-N O=c1oc2ccc(Br)cc2cc1-c1csc(N2N=C(C(F)(F)F)C[C@@]2(O)C(F)(F)F)n1 chembl_34 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XBHCUHFJJCRHKW-OAQYLSRUSA-N O=c1oc2ccc(Br)cc2cc1-c1csc(N2N=C(c3ccc(F)cc3)C[C@@]2(O)C(F)(F)F)n1 chembl_34 4.0 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FDISPUIZLZZPFV-OAQYLSRUSA-N O=c1oc2ccc(Br)cc2cc1-c1csc(N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)n1 chembl_34 3.5 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LZZMDMYVYVLYBP-OAQYLSRUSA-N O=c1oc2ccc(Cl)cc2cc1-c1csc(N2N=C(c3ccc(F)cc3)C[C@@]2(O)C(F)(F)F)n1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RLKWFHFUOHKZDM-OAQYLSRUSA-N O=c1oc2ccc(Cl)cc2cc1-c1csc(N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)n1 chembl_34 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DEJHIJOHKUOGGO-OAQYLSRUSA-N O=c1oc2ccc(Cl)cc2cc1-c1csc(N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)n1 chembl_34 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RPHQALSHGDIMKF-UHFFFAOYSA-N COC1=C(c2ccccc2)C(=O)C=C(c2ccccc2)C1=O chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +JZSWOSGTHVXPLU-UHFFFAOYSA-N COc1c(O)c(-c2ccccc2)cc(O)c1-c1ccccc1 chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +RRGPEMDMAHDXGQ-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1Br chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BAWKJONAJYCILR-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1Cl chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IEIYIJSIDRMOAK-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1C(F)F chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OXAKVRRUGFNMHV-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1C(C)=O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WEGJAGVSVMJVAP-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1C=O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GDZZZIJWRBVEKB-UHFFFAOYSA-N Oc1ccc2nc3ccc(O)cc3nc2c1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ULCUDPQJBSUITF-UHFFFAOYSA-N O=C1NC2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2O1 chembl_34, spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +DKYOXVRSVLTYER-AXMWXIPOSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CCC1N chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NIRXCSPDYFUILM-PXLXIMEGSA-N CNC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C/C1=N\OC chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +DZZOBJVLDNUPHQ-OEAKJJBVSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)/C(=N/OC)C3)c(F)c21 chembl_34, spark 6.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SYGWMIWWNNPVLN-BUVRLJJBSA-N CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C/C1=N\OC chembl_34, spark 7.0 6.75 [] [] ['Alkaloids'] gram-positive +ZYAJEQWHXZHEES-HBBVVTNZSA-N CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C/C1=N\OC chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NUJNRCYGVMMWIP-LFVJCYFKSA-N CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C/C1=N\OC chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CYSKDXJJGVXUTF-HZHRSRAPSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1N chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +TUESVUYYDWEZPG-PCLIKHOPSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCC1NC chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +YAIHCPSKMUKNJQ-FMRFDGJBSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CCC1NC chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OAWIFSNYTYLOTN-OGLMXYFKSA-N CNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C/C1=N\OC chembl_34, spark 8.0 6.0 [] [] ['Alkaloids'] gram-positive +NMSALUBYGVIRFI-KOEQRZSOSA-N CCO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1NC chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MLHCHYFNKPHMMY-UHFFFAOYSA-N CCCCCC(=O)C(c1c(O)c(CC=C(C)C)c(O)c(C(C)=O)c1O)c1c(O)c(CC)c(C)oc1=O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +LVDPVGRUFHBLMZ-UHFFFAOYSA-N CCc1c(C)oc(=O)c(C(C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c1O chembl_34 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +RZZVNLUMKUBDHT-UHFFFAOYSA-N CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1CC chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +OIBBWFLGWHQBFZ-UHFFFAOYSA-N CCCc1oc(=O)c(C(c2ccccc2)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)C chembl_34 5.0 [] [] ['Polyketides'] gram-positive +TYQBIKUCEBIOTH-UHFFFAOYSA-N CCCCCC(=O)C(c1c(O)c(CC=C(C)C)c(O)c(C(C)=O)c1O)c1c(O)c(C(C)C)c(CCC)oc1=O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +JUGIDBIHUQDENH-UHFFFAOYSA-N CCCc1oc(=O)c(C(C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)C chembl_34 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +BYRZLWJKTOLLBX-UHFFFAOYSA-N CCc1oc(=O)c(Cc2c(O)c(C)c(CC)oc2=O)c(O)c1C chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +IJPRHCNTDLDONG-UHFFFAOYSA-N CCC(C)C(=O)C(C)c1oc(=O)c(C)c(O)c1C chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +ZOIAPLVBZQQHCG-UHFFFAOYSA-N CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +SIYARFQSKMGDGU-UHFFFAOYSA-N CCc1oc(=O)c(Cc2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)CC3)c(O)c1C chembl_34 4.0 [] ['Cyclic polyketides'] ['Polyketides'] gram-positive +CAGKMMQBVVCCPO-UVHMKAGCSA-N Clc1cc(Cl)c2oc(N/N=C/c3c[nH]nc3-c3ccc(-c4ccccc4)cc3)nc2c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +XFJRKROGOYRTQR-IGCPIRJNSA-N Clc1cc(Cl)c2oc(N/N=C/c3c[nH]nc3-c3cc(Cl)sc3Cl)nc2c1 chembl_34 5.5 6.0 5.0 [] [] ['Alkaloids'] gram-negative +RAZSGYCEBTZNSX-LSFURLLWSA-N CSc1ccc(-c2n[nH]cc2/C=N/Nc2nc3cc(Cl)cc(Cl)c3o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UIQUOCIBOFTUAG-HCGXMYGOSA-N Clc1ccc(-c2n[nH]cc2/C=N/Nc2nc3cc(Cl)cc(Cl)c3o2)c(Cl)c1 chembl_34 5.0 5.5 5.0 [] [] ['Alkaloids'] gram-negative +WUQPZVHGFNAYEE-VULFUBBASA-N O=C(CSc1nc2ccccc2o1)N/N=C/c1c[nH]nc1-c1ccc(-c2ccccc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CETAXEOHFZIOMN-CGOBSMCZSA-N O=C(CSc1nc2ccccc2o1)N/N=C/c1c[nH]nc1-c1cc(Cl)sc1Cl chembl_34 5.5 5.5 5.0 [] [] ['Alkaloids'] gram-positive +QCBCXOLYDXYVCD-UFFVCSGVSA-N CSc1ccc(-c2n[nH]cc2/C=N/NC(=O)CSc2nc3ccccc3o2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GBWOJOGFZOAKOU-GZIVZEMBSA-N O=C(CSc1nc2ccccc2o1)N/N=C/c1c[nH]nc1-c1ccc(Cl)cc1Cl chembl_34 5.0 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WWPLODCXYAXONA-NUGSKGIGSA-N Cc1ccc(-c2nnc(S)n2/N=C/c2c[nH]nc2-c2ccc(Cl)cc2Cl)cn1 chembl_34 6.0 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QXIPOSNPXNWOQW-KIBLKLHPSA-N Sc1nnc(COc2cccc3ccccc23)n1/N=C/c1c[nH]nc1-c1cc(Cl)sc1Cl chembl_34 6.0 6.0 5.0 [] [] [] gram-positive +OMARCSKXTANAOO-KKMKTNMSSA-N Sc1nnc(COc2cccc3ccccc23)n1/N=C/c1c[nH]nc1-c1ccc(Cl)cc1Cl chembl_34 5.5 6.0 5.0 [] [] [] gram-negative +YNYAVTXZMBBVRQ-SRZZPIQSSA-N CSc1ccc(-c2n[nH]cc2/C=N/n2c(S)nnc2-c2ccncc2)cc1 chembl_34 6.0 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VWVOIJLLJFBUPA-KNFNVKMYSA-N C/C(=N\Nc1nc([C@H](C)N)cs1)c1ccc2c(c1)CCC2 chembl_34 5.5 [] [] [] fungi +OWUOOZSDRBCGDL-JUSXCTLKSA-N C/C(=N\Nc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cs1)c1ccc2c(c1)CCC2 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DVJABWDAYJYGEZ-CAOOACKPSA-N COc1ccc(O)c(-c2csc(N/N=C/c3cc[nH]c3)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZQJBUTCWBIUYEZ-UHFFFAOYSA-N COc1ccc(O)c(-c2csc(NN=C3CCCCC3)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PCTYGFSTMLZDIV-LUXCBIKGSA-N C=CCCCN(C)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O chembl_34 5.0 [] [] ['Terpenoids'] fungi +CGAPHUZRIGKVGY-PKZWFLEWSA-N C=CCCCN(Cc1ccccc1)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O chembl_34 5.0 [] [] ['Terpenoids'] fungi +ITPTXDSAPQUGKF-TUCWNJAESA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)CC[C@]12C chembl_34 5.0 [] ['Pseudoalkaloids'] ['Terpenoids'] fungi +FNAHDHSGDVAIKS-GLZMQPIFSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N(C)Cc3ccccc3)CC[C@]12C chembl_34 5.0 [] ['Pseudoalkaloids'] ['Terpenoids'] fungi +BCTHGKAHKJKJRU-OUCVULTDSA-N CCN[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O chembl_34 5.0 [] [] ['Terpenoids'] fungi +XWFRCFVAMFEVAA-QANJXPMWSA-N COc1ccc(CN[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)[C@H]2O)c(OC)c1 chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +ZIUGFPRXGAUHOU-XOXNVLTOSA-N COc1ccc(CN[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)[C@H]2O)cc1 chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +PUWITTDFHMVFTM-ZDDIXMJPSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3cccc(Cl)c3Cl)CC[C@]12C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +QLBCKJMQAOAUPS-UBDPOSNJSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3ccc(Cl)cc3Cl)CC[C@]12C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +IIOWWNDELKBGKP-VXAMWORUSA-N C=CCCCN[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O chembl_34 5.0 [] [] ['Terpenoids'] fungi +BDZTXNUVDKOFAO-APRANIPNSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3ccoc3)CC[C@]12C chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +XLTRIZPFRLTWED-XZNOJURMSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3cccc(Cl)c3)CC[C@]12C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +PWVPUSOWIGEZGE-FTPLKRJMSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3ccc(I)o3)CC[C@]12C chembl_34 5.0 [] [] ['Terpenoids'] fungi +PFQKUMCDIDKGSM-BUHJICSQSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3ccccc3)CC[C@]12C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +PUWITTDFHMVFTM-XEHJWGTRSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3cccc(Cl)c3Cl)CC[C@]12C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +QLBCKJMQAOAUPS-AQPLJTQXSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccc(Cl)cc3Cl)CC[C@]12C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +IIOWWNDELKBGKP-XOJBGPSCSA-N C=CCCCN[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@@H]1O chembl_34 5.0 [] [] ['Terpenoids'] fungi +BDZTXNUVDKOFAO-KAJOGEKBSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccoc3)CC[C@]12C chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +XLTRIZPFRLTWED-DQTYAKANSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3cccc(Cl)c3)CC[C@]12C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +PWVPUSOWIGEZGE-DHXQKRHUSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccc(I)o3)CC[C@]12C chembl_34 5.0 [] [] ['Terpenoids'] fungi +PFQKUMCDIDKGSM-YYUHFVFVSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccccc3)CC[C@]12C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +OIBXKYQJCDPWOZ-NYLIBXOJSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N)CC[C@]12C chembl_34 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] fungi +LAYFRXFEQNCPGG-OXSGQLDCSA-N Cc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)[C@H]2O)c1C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +SVKYGVDORTVLKD-OJPWQGTKSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N3C(C)COCC3C)CC[C@]12C chembl_34 5.0 [] [] ['Terpenoids'] fungi +KDEPGQJQTLNUKN-SCXVUIJOSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3cccnc3)CC[C@]12C chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids', 'Terpenoids'] fungi +HBYGMFZKWCCWDK-LUXCBIKGSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N3CCC(C)CC3)CC[C@]12C chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +WVTWWSDDOKFHMU-OUCVULTDSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N(C)C)CC[C@]12C chembl_34 5.0 [] [] ['Terpenoids'] fungi +YLOVBHCJDDEJJE-RAKDNQCLSA-N Cc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)C2=O)c1C chembl_34 5.0 ['Vitamin D3 and derivatives'] ['Steroids'] ['Terpenoids'] fungi +VCIZNRHEHKYVLY-HESDOTHQSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@@H](N3C(C)COCC3C)CC[C@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DLOITOYQLIJXTM-XXRARGTQSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@@H](NCc3cccnc3)CC[C@]12C chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MLPIILVXHXMFMC-QZJHCZKLSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@@H](N3CCC(C)CC3)CC[C@]12C chembl_34 5.0 ['Cholestane steroids', 'Pyrrolizidine alkaloids'] ['Steroids', 'Ornithine alkaloids'] ['Alkaloids', 'Terpenoids'] fungi +YMQCZRKSSONZHE-IAVZTARUSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@@H](N(C)C)CC[C@]12C chembl_34 5.0 [] [] ['Terpenoids'] fungi +WTZPTYIMPUIQIJ-QRIIJPHXSA-N CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(C(F)(F)F)c2)[C@](O)(CO)[C@]1(C)O chembl_34, spark 5.0 4.5 [] [] [] gram-positive +KIMUVDDMIBYANO-QRIIJPHXSA-N CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(F)c2)[C@](O)(CO)[C@]1(C)O chembl_34, spark 4.5 4.5 [] [] [] gram-positive +HCKWXEYAKRXTQU-XVTZWSGDSA-N CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N3CCCC3)([C@H](C)O)[C@@](C)(O)[C@@]2(O)CO)c1 chembl_34, spark 4.5 4.0 [] [] [] gram-positive +LDWVDPXTTLMYQS-XVTZWSGDSA-N CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(C(C)=O)c2)[C@](O)(CO)[C@]1(C)O chembl_34, spark 4.5 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ZBMYQXMIVFKMOG-QRIIJPHXSA-N CC(=O)c1cccc(N[C@H]2[C@H](N)[C@@](NC(=O)N(C)C)([C@H](C)O)[C@@](C)(O)[C@@]2(O)CO)c1 chembl_34, spark 5.0 4.75 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ZUYGLOGPLKSKON-BAHGYDIPSA-N CCCCCCCCCCCCOc1ccc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1 chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +PULCWWJRUSBGHA-CTWRKMMKSA-N CCCCCCCCCCCCOCC#CCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O chembl_34 5.0 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +ASXIBSWOEMELLC-CTWRKMMKSA-N CCCCCCCCCCCCOCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O chembl_34 5.0 4.0 4.0 [] [] ['Fatty acids'] gram-positive +ODANVHCQYDWNSX-CXQPBAHBSA-N CCCCCCCCOc1ccc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZVRLQNBKIBNORM-ICUGJSFKSA-N CCCCCCCCOCC#CCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O chembl_34 4.0 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +QVLSQRHHQASRJV-ICUGJSFKSA-N CCCCCCCCOCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O chembl_34 4.0 4.0 4.0 [] [] ['Fatty acids'] gram-positive +IJTBHMOFBAYQSS-LXSUACKSSA-N CCCCCCCCCCCCOc1ccc(OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OCO[C@H]32)cc1 chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +BVJDEHVBMDCSNR-ZLOLNMDISA-N CCCCCCCCCCCCOCC#CCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21 chembl_34 5.0 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +CYVSCZILRKJWLN-ZLOLNMDISA-N CCCCCCCCCCCCOCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21 chembl_34 5.0 4.0 5.0 [] [] [] gram-positive +BDXYYUODOUONNO-BMXMUORJSA-N CCCCCCCCOc1ccc(OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OCO[C@H]32)cc1 chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +ZDUTZYNMYRNIKD-XDWAVFMPSA-N CCCCCCCCOCC#CCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21 chembl_34 4.0 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +OJNCXWXTSGTXDP-XDWAVFMPSA-N CCCCCCCCOCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21 chembl_34 4.0 4.0 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +VZHZTGYRKIPMMA-UKTHLTGXSA-N COc1ccc(/C=C/c2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KJBIPMSVPPDYEP-FOWTUZBSSA-N COc1ccc2c(/C=C/c3ccc(OC(C)CN(C)C)cc3)c(-c3ccccc3)c(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ZHIWGTBZYIVFNC-FOWTUZBSSA-N COc1ccc2c(/C=C/c3ccc(OCCN4CCCCC4)cc3)c(-c3ccccc3)c(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NQSUIDIXTBGAJM-UKTHLTGXSA-N COc1ccc2c(/C=C/c3ccc(O)cc3)c(-c3ccccc3)c(=O)oc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HYBFIGDHBWCNAK-PXLXIMEGSA-N COc1ccc(C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)c2ccccc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SNKXGNSZYQSDIB-RCCKNPSSSA-N COc1ccc(C(=O)/C(=C/c2ccc(O)cc2)c2ccccc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DKKJNZYHGRUXBS-BQYQJAHWSA-N COc1cc(/C=C/c2ccccc2)oc(=O)c1 chembl_34 5.0 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] acid-fast +BYHVZDRLSCCTND-UHFFFAOYSA-N COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1 chembl_34 4.0 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] acid-fast +RSZDAYHEZSRVHS-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1CC=C(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MBRLOUHOWLUMFF-UHFFFAOYSA-N COc1ccc2ccc(=O)oc2c1CC=C(C)C chembl_34, spark 4.75 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IGWDEVSBEKYORK-UHFFFAOYSA-N CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 chembl_34, spark 5.0 4.0 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WZHIUHQLQLMRBS-BHGWPJFGSA-N COc1ccc(O)c(-c2csc(N/N=C/c3c(-c4ccccc4)nc4scc(C)n34)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CZXWXAQQDAJBDW-UFFVCSGVSA-N COc1ccc(O)c(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)c1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LWUVMZHUZYASMO-WSDLNYQXSA-N COc1ccc(O)c(-c2csc(N/N=C/c3ccc4ccccc4c3)n2)c1 chembl_34 6.0 [] [] [] fungi +JYTQFFXTRNEUEH-QJTCZJFZSA-N CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2cccc(OC)c2)[C@](O)(CO)[C@]1(C)O chembl_34, spark 5.0 4.0 [] [] [] gram-positive +PCNQSJFVZWAUEM-PPUGWXNWSA-N CCN(CC)C(=O)N[C@@]1([C@H](C)O)[C@@H](N)[C@H](Nc2ccccc2)[C@](O)(CO)[C@]1(C)O chembl_34, spark 4.0 4.0 [] [] [] gram-positive +LYGJENNIWJXYER-UHFFFAOYSA-N C[N+](=O)[O-] chembl_34, spark 5.0 4.25 gram-positive +DNPRVXJGNANVCZ-UHFFFAOYSA-N O=[N+]([O-])CBr chembl_34, spark 6.0 6.0 gram-positive +ZPOIRJXWLVUIPT-ONEGZZNKSA-N O=[N+]([O-])/C=C/c1ccc(Br)o1 chembl_34, spark 6.0 5.75 gram-positive +MJPPGVVIDGQOQT-HWKANZROSA-N O=[N+]([O-])/C(Br)=C/c1ccc(Br)o1 chembl_34, coadd_03_01-02-2020, spark 5.0 5.25 5.0 gram-negative +WKFQWZLDJUOMOC-UHFFFAOYSA-N CCOC(=O)c1c2[nH]c(=N)c3ccccc3c2nn1-c1ccc(OC)cc1 chembl_34 4.5 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +URUDLHIBAKTBOV-UHFFFAOYSA-N CCOC(=O)c1c2[nH]c(=N)c3ccccc3c2nn1-c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.0 4.5 gram-positive +HIBUDXWWAASWGG-UHFFFAOYSA-N N=c1[nH]c2nn(-c3ccccc3)nc2c2ccccc12 chembl_34 4.5 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QASAHWFJNYDTOL-UHFFFAOYSA-N N=c1[nH]c2nn(-c3ccc(Cl)cc3)nc2c2ccccc12 chembl_34 5.0 4.0 4.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JZJFZLKCWMMDRS-UHFFFAOYSA-N Cc1ccc(-n2nc3[nH]c(=N)c4ccccc4c3n2)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NYHSAPRFIISYDX-UHFFFAOYSA-N COc1ccc(-n2nc3[nH]c(=N)c4ccccc4c3n2)cc1 chembl_34 4.0 4.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RHSLWFHFYZAZRT-UHFFFAOYSA-N N=c1[nH]c2nn(-c3ccc([N+](=O)[O-])cc3)nc2c2ccccc12 chembl_34 4.0 4.5 5.0 fungi +FVSFCKJVZJBUBU-UHFFFAOYSA-N N#CC1c2ccccc2C(=N)C(C#N)(C#N)C1c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UHRDWAYOAGFPRW-UHFFFAOYSA-N COc1ccc(C2C(C#N)c3ccccc3C(=N)C2(C#N)C#N)cc1 chembl_34 4.0 4.0 4.0 fungi +GDAPAYHQQXFMSD-UHFFFAOYSA-N COc1cc(-c2c(C#N)c(N)c3ccccc3c2C#N)cc(OC)c1OC chembl_34 4.0 4.0 4.0 fungi +HAPLHABWOLKWQC-NTEUORMPSA-N N#C/C(=C\c1ccc(Cl)cc1)c1ccccc1C#N chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +KUODEIOHKGZPKZ-XNTDXEJSSA-N COc1ccc(/C=C(\C#N)c2ccccc2C#N)cc1 chembl_34 4.0 4.0 4.0 fungi +SOOWRNYVBIGEJO-OVCLIPMQSA-N COc1cc(/C=C(\C#N)c2ccccc2C#N)cc(OC)c1OC chembl_34 4.0 4.0 4.0 fungi +GKHSEDFDYXZGCG-UHFFFAOYSA-N N#CCc1ccccc1C#N chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +JHRBZSIEKUQWBT-VHEBQXMUSA-N N#Cc1ccccc1C(C#N)/N=N/c1ccccc1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XWHZYPGETYJAGE-FMQUCBEESA-N N#Cc1ccccc1C(C#N)/N=N/c1ccc(Cl)cc1 chembl_34 5.5 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ADEOPUGEQYQSIE-FMQUCBEESA-N Cc1ccc(/N=N/C(C#N)c2ccccc2C#N)cc1 chembl_34 5.0 5.0 5.0 fungi +HWDMBAJDAKMFKV-FMQUCBEESA-N COc1ccc(/N=N/C(C#N)c2ccccc2C#N)cc1 chembl_34 5.0 5.0 5.0 fungi +LPZBYVZWFFJWTC-VHEBQXMUSA-N N#Cc1ccccc1C(C#N)/N=N/c1ccc([N+](=O)[O-])cc1 chembl_34 5.5 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AFIWMQUFVBTQNH-VHEBQXMUSA-N N#Cc1ccccc1C(/N=N/c1ccccc1)C(N)=O chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +FQEWPYUPTJLIEF-FMQUCBEESA-N N#Cc1ccccc1C(/N=N/c1ccc(Cl)cc1)C(N)=O chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +AKUOOEHXUBGBLP-FMQUCBEESA-N Cc1ccc(/N=N/C(C(N)=O)c2ccccc2C#N)cc1 chembl_34 4.5 4.5 5.0 fungi +QLKGEIQGBFTGLU-FMQUCBEESA-N COc1ccc(/N=N/C(C(N)=O)c2ccccc2C#N)cc1 chembl_34 5.0 5.0 4.5 gram-positive +QIRNFUBYAXGXOI-VHEBQXMUSA-N N#Cc1ccccc1C(/N=N/c1ccc([N+](=O)[O-])cc1)C(N)=O chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +RLSVSTROLMBHHN-UHFFFAOYSA-N CCOC(=O)c1c2[nH]c(=N)c3ccccc3c2nn1-c1ccccc1 chembl_34 5.0 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ATYIBDCSHCBNGW-UHFFFAOYSA-N CCOC(=O)c1c2[nH]c(=N)c3ccccc3c2nn1-c1ccc(Cl)cc1 chembl_34 4.5 4.5 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MWJUXOHMZQURAV-UHFFFAOYSA-N CCOC(=O)c1c2[nH]c(=N)c3ccccc3c2nn1-c1ccc(C)cc1 chembl_34 4.5 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NFOOQBRCQVDNGM-BEHXQNNVSA-N CNc1ncnc(N)c1N(C=O)C/C=C(\C)CC/C=C(\C)CC[C@@]1(C)C(C)=CCC[C@@H]1C chembl_34 5.0 5.0 ['Cyclophytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JTHIQBCVJBQEBJ-KLNODRGRSA-N CNc1ncnc(NC(C)C)c1N(C=O)C/C=C(\C)CC/C=C(\C)CC[C@@]1(C)C(C)=CCC[C@@H]1C chembl_34 5.0 5.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +SGKIRYPVJGUSPZ-FGOPRVDBSA-N CNc1ncnc(N)c1N(C=O)C/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 chembl_34 6.0 6.0 6.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +SGKIRYPVJGUSPZ-FGTPADRVSA-N CNc1ncnc(N)c1N(C=O)C/C=C(\C)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]12 chembl_34 6.0 6.0 6.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XHPTWXBLLUVHKU-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc(N2CCNCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LHFSWGNIRVUSJL-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCNCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +PVOMIOMAFRDQHO-IBGZPJMESA-N CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](CNS(=O)(=O)c4ccc(F)cc4)OC3=O)cc2F)CC1 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LNPVAAUJKNPVID-IBGZPJMESA-N CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](CNS(=O)(=O)c4ccc(C(F)(F)F)cc4)OC3=O)cc2F)CC1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RYMHIIKUQRCDJR-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc(N2CCSCC2)c(F)c1 chembl_34 5.0 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YWTIPTJVKFOFCP-AWEZNQCLSA-N O=C1O[C@@H](CNS(=O)(=O)c2cccs2)CN1c1ccc(N2CCSCC2)c(F)c1 chembl_34 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NZPLULUWYKWDAP-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCSCC2)c(F)c1 chembl_34 5.0 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LNDZWOOYWZYRRI-SFHVURJKSA-N O=C1O[C@@H](CNS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)CN1c1ccc(N2CCSCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HPOVKRSJIDKCOJ-SFHVURJKSA-N O=C1O[C@@H](CNS(=O)(=O)c2cccc3cccnc23)CN1c1ccc(N2CCSCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UDEWJOXCUXGMEF-INIZCTEOSA-N CC(=O)Nc1cc(C)c(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCSCC4)c(F)c3)C(=O)O2)s1 chembl_34 5.0 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QKFDYNHUKMKJJT-QFIPXVFZSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CN1c1ccc(N2CCSCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QRJOGACJDMXUGH-AWEZNQCLSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(Cl)c2)CN1c1ccc(N2CCSCC2)c(F)c1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +IORKXHOSABHYIL-SFHVURJKSA-N CC(=O)c1ccc(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCSCC4)c(F)c3)C(=O)O2)cc1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZIAXKVCNOOOXBY-AWEZNQCLSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(F)c2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DTJQMMFBOSXXAF-ZDUSSCGKSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(F)c2F)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VUNFHFMYQDUQRO-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +GMEBHGQLSVPSIQ-AWEZNQCLSA-N O=C1O[C@@H](CNS(=O)(=O)c2cccs2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AEMPCUZPILTLMI-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IGYYSWWEABQOGM-SFHVURJKSA-N O=C1O[C@@H](CNS(=O)(=O)c2cccc3cccnc23)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WIRLRKYGCDSQSK-INIZCTEOSA-N CC(=O)Nc1cc(C)c(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)s1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OXKHNXQOTCAVFX-QFIPXVFZSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +YQVRGKCJHNPCML-AWEZNQCLSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(Cl)c2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YCAXKBRQGWMJSE-SFHVURJKSA-N CC(=O)c1ccc(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +HPMWEDZIBGISGP-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2cccc(Cl)c2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +SFKMHPRIRHXGEP-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2cccc(Cl)c2)CN1c1ccc(N2CCSCC2)c(F)c1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LVVBMUOFCMLWLN-HNNXBMFYSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)cc2Cl)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LBAIOVVPOQUBAG-UHFFFAOYSA-M CCOC(=O)C[n+]1cn(C)c(I)c1I.[Br-] chembl_34 4.0 5.0 gram-negative +ZLNVMOCDQYFXFF-UHFFFAOYSA-M CCOC(=O)C[n+]1c(Br)c(Br)n(C)c1-c1ccccc1.[Br-] chembl_34 5.0 gram-negative +QKUKJLNCXSHQTN-UHFFFAOYSA-M Cc1n(C)c([N+](=O)[O-])c[n+]1CC(=O)c1ccccc1.[Br-] chembl_34 4.0 gram-negative +DMZUYQMZSSHMFD-UHFFFAOYSA-M Cn1c[n+](CC(=O)c2ccccc2)cc1[N+](=O)[O-].[Br-] chembl_34 5.0 gram-negative +TWCFTZPVWDXTFS-UHFFFAOYSA-M Cn1c[n+](CC(=O)c2ccccc2)c(I)c1I.[Br-] chembl_34 4.0 5.0 gram-negative +QFPKOHQQBVSLDC-UHFFFAOYSA-M Cc1n(C)c(I)c(I)[n+]1CC(=O)c1ccccc1.[Br-] chembl_34 5.0 gram-negative +QBDRYIDTPLOFKP-UHFFFAOYSA-M Cn1c(Br)c(Br)[n+](CC(=O)c2ccccc2)c1-c1ccccc1.[Br-] chembl_34 4.0 4.0 gram-positive +VFERNDHXYDMHHF-UHFFFAOYSA-M CCOC(=O)C[n+]1c(I)c(I)n(C)c1C.[Br-] chembl_34 5.0 gram-negative +QGHDWMWWADIKBT-UHFFFAOYSA-M CCOC(=O)C[n+]1c(Br)c(Br)n(C)c1C.[Br-] chembl_34 4.5 gram-negative +CDDVDAWQIKHAAI-UHFFFAOYSA-M CCOC(=O)C[n+]1c(Br)c(Br)n(C)c1CO.[Br-] chembl_34 4.5 gram-negative +QXNWUEPQPMLHAO-UHFFFAOYSA-M Cc1n(C)c(Br)c(Br)[n+]1CC(=O)c1ccccc1.[Br-] chembl_34 4.5 gram-negative +VYWLZHXVZHTCII-UHFFFAOYSA-M Cn1c(Br)c(Br)[n+](CC(=O)c2ccccc2)c1CO.[Br-] chembl_34 4.5 gram-negative +DXINWPCQBUXMER-STJBOKOVSA-N O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](Cc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43 chembl_34 4.0 [] [] [] gram-negative +XEQNTXMZKIDUJA-AQCKIFKESA-N CCCCCC[C@@H]1[C@H]2C=C[C@@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3C(=O)O chembl_34 4.0 [] ['Cyclic polyketides'] ['Polyketides'] gram-negative +CFVWGWLCFBEENY-YCJWGMIRSA-N CCCCCC[C@@H]1[C@H]2C=C[C@H]3C(C(=O)O)=C[C@@H](O)[C@@H]4C[C@@H]1[C@@H]2[C@H]43 chembl_34 5.0 [] [] [] gram-negative +CFVWGWLCFBEENY-VTUNUVLBSA-N CCCCCC[C@@H]1[C@H]2C=C[C@H]3C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@@H]2[C@H]43 chembl_34 5.0 [] [] [] gram-negative +FQNBIDDZNYZTQE-AAUOINNQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2ccc(Cl)c(Cl)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CNNTVLAZXOKZAO-SCAWDSKNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2ccccc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JVTGJNFCMDESGV-BFKYQZGWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2cccc3c2OCO3)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WRZHEJQOALKEQK-KWVMNGISSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2cccc(Cl)c2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YBVJQTFYNOUNJN-AAUOINNQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2ccc(Cl)cc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ARRHVQFYXRHRFF-SCAWDSKNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2cccc(Cl)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AWMNEQUQQCCRCH-SCAWDSKNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2ccc(Cl)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VHVKUBLHTMYUJJ-MMTGOHHXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AJSMNCGJGVIYMS-DJNRGCPRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCCC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QMAYKVIDQIRQBR-XPYOOJRRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PTAOLUXBYPRRPG-UHFFFAOYSA-N c1ccc(CSc2ncccc2-c2nnc(SCCN3CCOCC3)o2)cc1 chembl_34, spark 3.5 4.0 3.0 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LVSJPZNDUHGBJB-UHFFFAOYSA-N c1ccc(CSc2ncccc2-c2nnc(SCC3CO3)o2)cc1 chembl_34, spark 4.0 4.0 3.0 3.0 [] [] [] gram-positive +MNRMRPNGTKPFOP-UHFFFAOYSA-N CCOC(=O)CSc1nnc(-c2cccnc2SCc2ccccc2)o1 chembl_34, spark 3.5 3.25 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SMZOQQZCWGQLIT-UHFFFAOYSA-N N#CSc1ccc2nc(NC(=O)CSc3nnc(-c4cccnc4SCc4ccccc4)o3)sc2c1 chembl_34, spark 4.5 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CFFCRUMIKDYKLU-UHFFFAOYSA-N Cc1ccc2sc(-c3ccc(NC(=O)CSc4nnc(-c5cccnc5SCc5ccccc5)o4)cc3)nc2c1 chembl_34, spark 4.5 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HGBMIJUYLGZCDI-UHFFFAOYSA-N CN1CCN(C(=O)CSc2nnc(-c3cccnc3SCc3ccccc3)o2)CC1 chembl_34, spark 4.0 4.0 3.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MSIWDTKAAVYIMG-UHFFFAOYSA-N O=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nn1cnnc1 chembl_34, spark 4.0 4.0 3.0 5.0 [] [] ['Alkaloids'] acid-fast +SQCIIWYGTFHTIC-UHFFFAOYSA-N O=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nc1nc(Cl)cc(Cl)n1 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QMVMRHJCWUPAMI-UHFFFAOYSA-N COc1cc(OC)nc(NC(=O)CSc2nnc(-c3cccnc3SCc3ccccc3)o2)n1 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JDZNSWFZKBPFBO-UHFFFAOYSA-N Cc1cnc(NC(=O)CSc2nnc(-c3cccnc3SCc3ccccc3)o2)s1 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LHNAECMGGHBVHV-UHFFFAOYSA-N Cc1ccc2sc(-c3ccc(NC(=O)CCl)cc3)nc2c1 chembl_34, spark 4.0 4.0 3.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OTHMDVZIZBUTIE-UHFFFAOYSA-N CN1CCN(C(=O)CCl)CC1 chembl_34, spark 4.0 4.0 3.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +JYEVUSOWMMQOTG-UHFFFAOYSA-N O=C(CCl)Nn1cnnc1 chembl_34, spark 3.5 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-negative +LYSKQQZDRZXVCF-UHFFFAOYSA-N O=C(CCl)Nc1nc(Cl)cc(Cl)n1 chembl_34, spark 3.5 3.75 4.0 3.0 [] [] ['Alkaloids'] fungi +AGRYLYMACWBTSA-UHFFFAOYSA-N COc1cc(OC)nc(NC(=O)CCl)n1 chembl_34, spark 3.5 4.0 3.0 4.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +ODWMWRAOMBZILP-UHFFFAOYSA-N Cc1cnc(NC(=O)CCl)s1 chembl_34, spark 3.5 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-negative +QUOAXMSEIMLNMO-UHFFFAOYSA-N S=c1[nH]nc(-c2cccnc2SCc2ccccc2)o1 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +PCXHZMKTQZIFRJ-UHFFFAOYSA-N NNC(=O)c1cccnc1SCc1ccccc1 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KEBSBWHDDWCBPX-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3c(O)cc4c(O)c5c(cc4c3O)CC(C)(O)CC5=O)c(O)c1C2=O chembl_34, spark 4.5 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NMDACOXYNGZJEG-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(O)c1cc(O)c(-c3c(O)cc4cc5c(c(O)c4c3O)C(=O)CC(C)(O)C5)c(O)c1C2=O chembl_34, spark 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JXVBCFWTFZIUAF-UHFFFAOYSA-N COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2c(O)c4c(cc2c1O)CC(C)(O)CC4=O)C(=O)CC(C)(O)C3 chembl_34, spark 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZKUYFFFPMXJULM-UHFFFAOYSA-N COc1cc2cc3c(c(O)c2c(O)c1-c1c(O)cc2cc4c(c(O)c2c1O)C(=O)CC(C)(O)C4)C(=O)CC(C)(O)C3 chembl_34, spark 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZHEPQFOROQPEPI-UHFFFAOYSA-N CC1(O)CC(=O)c2c(cc3c(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)CC(C)(O)C6)c(O)cc3c2O)C1 chembl_34, spark 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FFFKJVIVZHKJQM-UHFFFAOYSA-N CC1(O)CC(=O)c2c(cc3cc(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)CC(C)(O)C6)c(O)c3c2O)C1 chembl_34, spark 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MQSXZQXHIJMNAF-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O chembl_34, spark 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SOHAHRKNSCRICM-RSRFHARZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2ccc3c(c2)OCO3)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ACZQEMYQJIQQSA-MAJJOTCXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@H]2c2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ACZQEMYQJIQQSA-ZRRUZUJXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C chembl_34 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NSLGONDVJPFEEN-JOPFMIIHSA-N C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YBTAPINXSWLARN-PGRDOPGGSA-N Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1C(C)(C)O2 chembl_34, spark 4.0 4.0 3.5 gram-positive +KGAQGIIHEBVRTK-KSFYIVLOSA-N Cc1nn(-c2ccc(Cl)c(Cl)c2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1C(C)(C)O2 chembl_34, spark 4.0 4.0 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KMWCVMUFOHVSAG-DHLKQENFSA-N Cc1cc(=O)oc2c3c(ccc12)OC[C@H]1[C@@H]3c2c(-c3ccccc3)nn(-c3ccccc3)c2OC1(C)C chembl_34, spark 4.0 4.0 3.0 ['Pyranocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VJBVOCCLXRXIPF-KSFYIVLOSA-N Cc1nn(-c2ccc(Cl)cc2Cl)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1C(C)(C)O2 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AYFASJUCJNENMH-PGRDOPGGSA-N Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1C(C)(C)O2 chembl_34, spark 4.0 4.0 3.0 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VGRABAGYDVODJZ-KSFYIVLOSA-N Cc1nn(-c2ccccc2Cl)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1C(C)(C)O2 chembl_34, spark 4.0 4.0 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +TZVNXDABBQHSSS-WMZHIEFXSA-N Cc1ccc(-n2nc(C)c3c2OC(C)(C)[C@H]2COc4ccc5c(C)cc(=O)oc5c4[C@@H]32)cc1 chembl_34, spark 4.0 4.0 4.0 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DNSQJMKUNCUVMD-PGRDOPGGSA-N Cc1nn(-c2ccccc2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1C(C)(C)O2 chembl_34, spark 4.0 4.0 3.5 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HEOYWZWTXQHJHW-UHFFFAOYSA-N CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 6.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WOUUJPFYHRCKME-SPLOXXLWSA-N Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.5 gram-positive +HEBZYFUMMSWUBO-LRTDBIEQSA-N Cc1nn(-c2ccc(Cl)c(Cl)c2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UYGHADMCTHTXMU-DVECYGJZSA-N Cc1cc(=O)oc2c3c(ccc12)OC[C@@H]1COc2c(c(-c4ccccc4)nn2-c2ccccc2)[C@H]31 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FGRSBODRCOIOEV-LRTDBIEQSA-N Cc1nn(-c2cc(Cl)ccc2Cl)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1CO2 chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YXLJFMBCNKZVAQ-SPLOXXLWSA-N Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FKOLMOFPYOSKAF-SPLOXXLWSA-N Cc1nn(-c2ccccc2Cl)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VNBCYQKSEHOBAU-OPAMFIHVSA-N Cc1ccc(-n2nc(C)c3c2OC[C@H]2COc4ccc5c(C)cc(=O)oc5c4[C@@H]32)cc1 chembl_34, spark 4.0 4.0 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LMZLNHRJABKKKV-RBBKRZOGSA-N Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1C(C)(C)O2 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +DDPPCTAZBORVHG-PGRDOPGGSA-N Cc1nn(-c2ccccc2Cl)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1C(C)(C)O2 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +RDWLOLBKBDUHIS-JTHBVZDNSA-N Cc1ccc(-n2nc(C)c3c2OC(C)(C)[C@H]2CSc4nc5c(C)cccc5cc4[C@@H]32)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +PYNUSYSOJKMXTR-RDPSFJRHSA-N c1ccc(-c2nn(-c3ccccc3)c3c2[C@@H]2c4cc5ccccc5nc4SC[C@@H]2CO3)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +OABMXZQINUAJJC-AOMKIAJQSA-N Cc1ccc(Cl)cc1-n1nc(C)c2c1OC[C@H]1CSc3nc4ccccc4cc3[C@@H]21 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +YQTBDGYIOQZKIC-BTYIYWSLSA-N Cc1nn(-c2ccccc2Cl)c2c1[C@@H]1c3cc4ccccc4nc3SC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +BHNKZENSSJAWEH-JTSKRJEESA-N Cc1ccc(-n2nc(C)c3c2OC[C@H]2CSc4nc5ccccc5cc4[C@@H]32)cc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +SNXZOSZJYYLRFZ-KKSFZXQISA-N Cc1nn(-c2ccccc2)c2c1[C@@H]1c3cc4ccccc4nc3SC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +COXVWVKCXVVXHC-BTYIYWSLSA-N Cc1nn(-c2ccc(Cl)c(Cl)c2)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +XHJJYZQZEFOOTL-BTYIYWSLSA-N Cc1nn(-c2cc(Cl)ccc2Cl)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +NGQFKPXAFRFQFU-KKSFZXQISA-N Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +AZSPSYBQQHFFRY-KKSFZXQISA-N Cc1nn(-c2ccccc2Cl)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +JJODXORSZDCZEC-AVRDEDQJSA-N Cc1ccc(-n2nc(C)c3c2OC[C@H]2CSc4nc5c(C)cccc5cc4[C@@H]32)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +WVNHAJKZJRUVDP-UWJYYQICSA-N Cc1nn(-c2ccccc2)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +VLVJUQJTWOSPLE-RBBKRZOGSA-N Cc1nn(-c2ccccc2)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1C(C)(C)O2 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +AULCRSOCZOXQQJ-BTYIYWSLSA-N Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H]1c3cc4ccccc4nc3SC[C@@H]1CO2 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +WGIBTTKJIJRLPX-QVKFZJNVSA-N Cc1nn(-c2ccccc2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1CO2 chembl_34, spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OTECGSPEVPPQEC-KKSFZXQISA-N Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H]1c3cc4cccc(C)c4nc3SC[C@@H]1CO2 chembl_34, spark 4.0 4.0 gram-positive +DTPZXPMWXUPEAM-URXFXBBRSA-N Cc1cccc2cc3c(nc12)SC[C@@H]1COc2c(c(-c4ccccc4)nn2-c2ccccc2)[C@H]31 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IDMZBDJWQBWWLK-INIZCTEOSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +QVXUAATWXAEZJT-SFHVURJKSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(CO)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RJJLDSDLBNRLKQ-INIZCTEOSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(C(F)(F)F)c4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QEKSOIKPWDSAHL-INIZCTEOSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GLYVZMPKAAPUCS-INIZCTEOSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OSZDWXJDHLZQLU-INIZCTEOSA-N Cc1cc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2O)ccc1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JYMOWFPJMLEQTQ-INIZCTEOSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FFAVSHSPQVRIMO-INIZCTEOSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(F)c4)c3)C2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JSINAUYMOGMNAG-INIZCTEOSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MRQUBXUZKNYFBZ-KRWDZBQOSA-N COc1ccc(S(=O)(=O)N2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)cc1Oc1cccc(Cl)c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +OQZWREOHSLDCHH-SFHVURJKSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C#N)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 gram-positive +NMOHOJMWILRMES-INIZCTEOSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(N)=O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MKIYJEDSNQWWFD-INIZCTEOSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HYOKWKXYBOKTDO-KRWDZBQOSA-N Cc1cccc(Oc2cc(S(=O)(=O)N3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)ccc2C(=O)O)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DPZOECPGDFHXGD-AWEZNQCLSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(C(=O)O)c(Oc4ccc(Cl)c(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JVSDQBQSZJGQBU-HNNXBMFYSA-N Cc1cn([C@H]2CCCN(S(=O)(=O)c3cccc(Oc4ccc(Cl)c(Cl)c4)c3)C2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NULMNSHBEMJVOM-LPSKOAFNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IHTGYUPEPAPKDR-VIPOGBNPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc(-c3cccs3)cc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HZHRUHYXOKBTOR-FPOOGBMESA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc(C(=O)c3ccccc3)s2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TWWUAQLKHYRVIP-GGMKMFBBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc(-c3ccccn3)s2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MFZLMRBDOZNUMQ-NBHBZRGBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JMQUAJVTDFHZGT-DBPGICTKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc3ccccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.5 gram-positive +UGMODQWCXDHDEQ-DBPGICTKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc3ccccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 gram-positive +AGGSIPXAZZNTDE-KBIVLVQQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LMMGWBSQULUNHS-MDHTVCSSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCCc2cncc3ccccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KZUSOUMMPNHSFQ-YQYFCNIQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MVRHJDWQBDTGKA-WTAZONCXSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)C12C(=O)c1cccc3cccc2c13 chembl_34 3.5 3.0 3.0 gram-positive +NEELIKOGRMLUAP-DYIKCSJPSA-N CN1C(=O)[C@@]2(c3cc(I)ccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 4.0 3.0 3.0 gram-positive +RNLBOUNHZRMBBU-DYIKCSJPSA-N CN1C(=O)[C@@]2(c3cc(F)ccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 3.0 3.0 3.0 fungi +YLLFYEODBZHTNQ-SSBOKUKZSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccc(I)cc12 chembl_34 3.0 3.0 3.0 fungi +UOGBNGGHRHEWAR-SSBOKUKZSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccc(Br)cc12 chembl_34 3.0 3.5 3.0 gram-negative +QBEIWOHRQYMNRG-SSBOKUKZSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccc(Cl)cc12 chembl_34 3.0 3.5 3.0 gram-negative +PRTFIEWSBSMSGX-ZTJXOPACSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 chembl_34 3.0 3.0 3.0 fungi +GYLMNMDAIQQUPG-YKILCQELSA-N C=CCN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 3.0 3.5 3.0 gram-negative +GPQZFFJDKOEIGJ-XKKJXBDVSA-N CCCCN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 3.0 3.0 3.0 fungi +XKRBMTLIGAMURM-MJSOWUPRSA-N CCN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 3.0 3.0 3.0 fungi +RHOIZUYZOKGJNR-MJSOWUPRSA-N Cc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]12C(=O)Nc1ccccc12 chembl_34 3.0 4.0 3.0 gram-negative +VRKYHXJZALFLGH-SSBOKUKZSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 chembl_34 3.0 3.0 3.0 fungi +ICOFEGMHZDVGHD-DYIKCSJPSA-N CN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 4.0 4.0 4.0 fungi +ABBONWJQBMQIRL-SSBOKUKZSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccc(F)cc12 chembl_34 3.0 3.0 4.0 fungi +ONUGYDKCNDXXHS-DYIKCSJPSA-N CN1C(=O)[C@@]2(c3cc(Br)ccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 3.0 3.0 gram-positive +YKYBUGMZOOOSKX-DYIKCSJPSA-N CN1C(=O)[C@@]2(c3cc(Cl)ccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 3.0 4.0 gram-negative +ZXUKTSZKNKQXLY-YKILCQELSA-N C#CCN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 3.5 3.0 [] [] [] gram-positive +GTEOXLLMNXDGGH-GVBYMILNSA-N CCCCCCN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@](C#N)(C(=O)c1c[nH]c3ccccc13)[C@]21C(=O)Nc2ccccc21 chembl_34 3.0 3.0 gram-positive +PPEYXYBIICHJPT-DYIKCSJPSA-N Cc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]12C(=O)Nc1ccccc12 chembl_34 3.0 3.0 gram-positive +DONHJHODAKWCJS-SUQJSZPNSA-N C[C@@H]1CC[C@H]2[C@H](C(=O)c3c(O)c(-c4ccc(O)cc4)c[nH]c3=O)[C@H](C)C=C[C@@H]2C1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DTNXMWNHACZCBK-BPPXLPNYSA-N C[C@@H]1CC[C@H]2[C@H](C(=O)c3c(O)c([C@]4(O)CCC(=O)[C@@H]5O[C@@H]54)cn(O)c3=O)[C@H](C)C=C[C@@H]2C1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HGTWMYFIUHVDTB-UHFFFAOYSA-N Cc1nc(-c2cccnc2)sc1C1=NNC(c2ccc(F)cc2F)C1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SQCYNSYVIKWNGE-UHFFFAOYSA-N Cc1nc(-c2cccnc2)sc1C1=NNC(c2ccc(Cl)cc2)C1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GKXWKJLURBIZRZ-BOOJFYEFSA-N COC(=O)[C@H](O)[C@H]1C(C)(C)C(=O)[C@@H]2C[C@]3(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O chembl_34 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LUDUHKJIKKLONS-LKLXFRLPSA-N COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O chembl_34 5.0 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CEDMQMOWXVWXRM-BBOBSANJSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O chembl_34 5.0 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +JKLCUPWPSAVXMO-VAAZOPOBSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@]2(O)C=C3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O chembl_34 5.0 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +YEAXMHFWUBJUEN-GYFLQMTFSA-N COC(=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)C(=O)[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O chembl_34 5.0 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +OABBIHOSONBHME-FQDANCEYSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2C=C3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O chembl_34 5.0 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +IKFXPERBVFYFMS-VUUTWSBUSA-N CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C chembl_34 4.0 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +MDGMZSZCOKIMKV-GSPPVYKTSA-N CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](OC(C)=O)C[C@H]2C1(C)C chembl_34 5.0 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +PDKGFQJSCXMICA-GAGMABLHSA-N CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C chembl_34 5.0 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +WZMQOORLOIIGRA-KFHOXVFPSA-N C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)OC(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]12C chembl_34 4.0 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +MROVETGJOLYNJI-KCPJHIHWSA-N C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2O)C1 chembl_34 5.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +SJVZFHRYAWPLGI-LLVKDONJSA-N CCc1[nH]c2nc(Oc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl chembl_34, spark 7.0 5.0 gram-positive +YQBOOZPRDCFSIV-FVGIMDHTSA-N CCc1[nH]c2nc(Oc3cnc4cccnc4c3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YZRGALHCPBRTES-MSRIBSCDSA-N CCc1[nH]c2nc(Oc3cncnc3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 6.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UWSFZWLFIGDKLA-FVGIMDHTSA-N CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 7.0 5.5 gram-positive +IZEVUZCGZCTIOX-FVGIMDHTSA-N CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 6.75 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FUZVHVTUWOLURD-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3ccc4cc5c([n+]([O-])c4c3)CCNC5)nc(N3CCC(N)C3)c2c1Cl chembl_34, spark 6.0 5.0 gram-positive +QJSNNVKVAZIPNW-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3ccc4c(N5CC(N)C5)ncnc4c3)nc(N3CCC(N)C3)c2c1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HOLQAXHKKDDZBO-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3ccc4c(N)nc(C)nc4c3)nc(N3CCC(N)C3)c2c1Cl chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NKTFEWUSDITPCC-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3ccc4c(N5CCC(N)C5)nc(C(=O)O)nc4c3)nc(N3CCC(N)C3)c2c1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +TWWFTCUHAFSKLR-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3ccc4ccc(C(=O)O)nc4c3)nc(N3CCC(N)C3)c2c1Cl chembl_34, spark 6.0 4.75 [] [] ['Alkaloids'] gram-positive +LEERBBRZWJUZER-LAQFHYBYSA-N CCc1[nH]c2nc(Sc3cncc(S(=O)(=O)N(C)C)c3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 6.0 4.25 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FGJDWVIBHYJMEJ-LAQFHYBYSA-N CCc1[nH]c2nc(Sc3ccc4c(c3)C(=O)NC4)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 6.0 4.75 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +WIWGHOKFGWHTGI-ATCWAGBWSA-N CCc1[nH]c2nc(Sc3cnc4c(c3)c(=O)ncn4C)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 6.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NOOIHRCNPCCMEM-BDQBCWGISA-N CCc1[nH]c2nc(Sc3ccc4ccc[n+]([O-])c4c3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 7.0 5.75 gram-positive +XOOPQTJVHGWMLQ-BDQBCWGISA-N CCc1[nH]c2nc(Sc3ccc4cccnc4c3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 7.0 5.25 [] [] ['Alkaloids'] gram-positive +SXENSEFRNTVSIK-FVGIMDHTSA-N CCc1[nH]c2nc(Sc3ccc4nccnc4c3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +TVXCUIVNBSLPMS-ICAYICBHSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](C3)[C@@]4(N)CO)c2c1Cl chembl_34, spark 7.0 4.75 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SCRCTIJIOLHUKC-GGFMPHLHSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](C3)[C@@]4(N)C(N)=O)c2c1Cl chembl_34, spark 7.0 6.25 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RPUJDWTUIMZUGS-CDMJZVDBSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@H](C3)[C@H]4NC(=N)N)c2c1Cl chembl_34, spark 7.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SQZMLHCXCWRILQ-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)c4cnccn4)C3)c2c1Cl chembl_34, spark 6.0 4.75 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +LDAVLKCBEVFYFB-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)COC)C3)c2c1Cl chembl_34, spark 7.0 5.25 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FQMAAQBLDYOSFB-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)C4CC4)C3)c2c1Cl chembl_34, spark 6.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CKLGHQVIDIYYPC-CDMJZVDBSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)c2c1Cl chembl_34, spark 7.0 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JUSGEGDXCGGFBM-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CNCC4C3)c2c1Cl chembl_34, spark 6.0 4.75 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +PAVCGWLNWCRGIX-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CCNC4C3)c2c1Cl chembl_34, spark 6.0 4.75 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JVBZZZXIXXRWOJ-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CNC4C3)c2c1Cl chembl_34, spark 6.0 5.75 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YIGZZFRZQFYSRR-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC4(CCCN4)C3)c2c1Cl chembl_34, spark 5.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AXMYGXTZBDOWIQ-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCCC(N)C3)c2c1Cl chembl_34, spark 5.0 4.25 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BJBKRFDVPMRYDV-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(NC)C3)c2c1Cl chembl_34, spark 6.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +WXCUMDKJRMUULE-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(N)C3)c2c1Cl chembl_34, spark 6.0 4.75 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HMNOGNSSZAWVFU-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(C)(N)C3)c2c1Cl chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +FJYQXFNBDXOZGN-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C3)c2c1Cl chembl_34, spark 6.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RFJYSGXGOFEMTN-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(O)C3)c2c1Cl chembl_34, spark 7.0 5.25 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RCRCIESKYIMSMV-VIFPVBQESA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(NC[C@H](C)O)c2c1Cl chembl_34, spark 6.0 5.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CTLKTTTXZZLVRO-UHFFFAOYSA-N CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NS(C)(=O)=O)C3)c2c1Cl chembl_34, spark 5.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KDHXGZPBAZLFFF-VIFPVBQESA-N CCc1[nH]c2nc(Sc3cccnc3)nc(NC[C@H](C)O)c2c1Cl chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GGSOUAAHJSXQTI-UHFFFAOYSA-N COc1ccc(C2CC(c3sc(-c4cccnc4)nc3C)=NN2)cc1 chembl_34 5.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LECSPMBXBVYPEE-UHFFFAOYSA-N Cc1nc(-c2cccnc2)sc1C1=NNC(c2ccccc2)C1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PWRHSYILMHCYBR-FNORWQNLSA-N Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(F)cc1F chembl_34 5.0 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DEHKVVINWPRXCK-CMDGGOBGSA-N Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccccc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +AIXLCNKKZJKDBW-RMKNXTFCSA-N Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(Cl)cc1 chembl_34 5.0 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BSNZIAGYYHPTQB-JXMROGBWSA-N COc1ccc(/C=C/C(=O)c2sc(-c3cccnc3)nc2C)cc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PIYAEPXKBYRWOR-MDZDMXLPSA-N Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccccc1 chembl_34 4.5 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NWSRUSOSLHVWOZ-UHFFFAOYSA-N CC(=O)c1sc(-c2cccnc2)nc1C chembl_34 7.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MOUXQYCTQDNCAQ-UHFFFAOYSA-N Cc1csc(-c2cccnc2)n1 chembl_34 6.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SVPGCGCCNHVDJL-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1csc(-c2cccnc2)n1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IVRQJGYCUAAJOD-UHFFFAOYSA-N CC(=O)Nc1ccc(-c2csc(-c3cccnc3)n2)cc1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PNHWYPYFYSIINE-UHFFFAOYSA-N Cc1cc(O)c(C(=O)O)c(CCc2ccc3ccccc3c2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WQVBSWPJXCYLIR-UHFFFAOYSA-N O=C(O)c1c(O)cc(Cl)cc1CCc1ccc2ccccc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IWNNQMBHKDWYJC-UHFFFAOYSA-N COc1cc(O)c(C(=O)O)c(CCc2ccc3ccccc3c2)c1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BKDMHDPUNSRQJE-UHFFFAOYSA-N Cc1cc(O)c(C(=O)O)c(C=Cc2ccc3ccccc3c2)c1 chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QKILBGZKFYFMHM-UHFFFAOYSA-N O=C(O)c1c(O)cc(Cl)cc1C=Cc1ccc2ccccc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +TYBBZEZZQRPZKF-UHFFFAOYSA-N COc1cc(O)c(C(=O)O)c(C=Cc2ccc3ccccc3c2)c1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NWPMAAFXGSRHJQ-UHFFFAOYSA-N O=C(O)c1c(O)cccc1C=Cc1ccc2ccccc2c1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KQSZZXFMEVMBHP-UHFFFAOYSA-N COc1cc(Cl)cc(C=Cc2ccc3ccccc3c2)c1C(=O)O chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NCXYCPHKIPJSIH-UHFFFAOYSA-N CCN(CC)C(=O)OCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YXAOKAQEEYOMRQ-UHFFFAOYSA-N CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C(=O)O chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VSBIKKDSZFFFHF-UHFFFAOYSA-N CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C(=O)O chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QJZVWIRZVZHXHX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VKAXQCIAHLYMCY-UHFFFAOYSA-N CCN(CC)C(=O)OCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCN1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DHQKMDASURGTBV-UHFFFAOYSA-N COc1c(N2CCNC(C(=O)O)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XBIATPMTUUXULB-UHFFFAOYSA-N CCCCNC(=O)OCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +WMAIMBLUQSIZBY-UHFFFAOYSA-N CCCCNC(=O)OCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCN1 chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +NDNZKIATZHMBSF-UHFFFAOYSA-N CCOC(=O)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HTSFSNPTFMZMSQ-HKTHWUBPSA-N CCCCCCCCCCCC(C)(O)C1CC(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)O1 chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YFYXVASEOIOKIC-RKCSMFMJSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O)C(C)C chembl_34, spark 5.0 5.0 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GGENRIHEBNSDRO-UHFFFAOYSA-N O=C1c2ccccc2-n2c1nc1c(c2=O)CCCC1 chembl_34 6.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VTMDQEHTVKDBHC-UHFFFAOYSA-N O=C1C2=Nc3ccccc3CN2c2ccccc21 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HYTLBVVBBREIBV-UHFFFAOYSA-N O=C1C2=Nc3ccccc3CN2c2ccc(Cl)cc21 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MTQYJLGZZAIFDD-UHFFFAOYSA-N O=C1C2=Nc3ccccc3CN2c2ccc(OC(F)(F)F)cc21 chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HEADOOAJSIRGQD-UHFFFAOYSA-N O=C1c2cc(OC(F)(F)F)ccc2-n2c1nc1ncccc1c2=O chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +GTMWBKWHXVFTCH-UHFFFAOYSA-N O=C1c2ccccc2-n2c1nc1ncccc1c2=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QSBNOGVVXYQZLV-UHFFFAOYSA-N O=C1c2cc(Cl)ccc2-n2c1nc1ccncc1c2=O chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +IYBGGDUSDNEXCZ-UHFFFAOYSA-N O=C1c2ccccc2-n2c1nc1ccncc1c2=O chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SQRXLERJCILMEO-UHFFFAOYSA-N O=C1c2ccc(Cl)cc2-n2c1nc1ccncc1c2=O chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BFDUTZXTJZMXIN-UHFFFAOYSA-N O=C1c2cc(Br)ccc2-n2c1nc1ncccc1c2=O chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PBQYJODZQQZOBD-UHFFFAOYSA-N O=C1c2ccc(N3CCCCC3)cc2-n2c1nc1ncccc1c2=O chembl_34 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GGGNHPLMWCMQBW-UHFFFAOYSA-N O=C1c2ccc(Cl)cc2-n2c1nc1ncccc1c2=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AKHMUNBSKUODAD-UHFFFAOYSA-N O=C1c2cc(F)ccc2-n2c1nc1ncccc1c2=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JFKIDZDKVRLLAB-UHFFFAOYSA-N O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ncccc1c2=O chembl_34 5.5 acid-fast +JYNNLVDZNUFQKK-UHFFFAOYSA-N O=C1c2cc(OC(F)(F)F)ccc2-n2c1nc1cnccc1c2=O chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RLMFTPUHPDJABP-UHFFFAOYSA-N O=C1c2cc(Cl)ccc2-n2c1nc1ncccc1c2=O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MIDDVCJFJSGVQD-UHFFFAOYSA-N O=C1c2cc(Br)ccc2-n2c1nc1ccncc1c2=O chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MHGHHZKKQAJCDD-UHFFFAOYSA-N O=C1c2cc(OC(F)(F)F)ccc2-n2c1nc1ccncc1c2=O chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JIBBWCYLIQCPKU-UHFFFAOYSA-N O=C1c2cc(C(=O)N3CCOCC3)ccc2-n2c1nc1ccccc1c2=O chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WVDXTUGLBMWNFZ-UHFFFAOYSA-N O=C1c2cc(C(=O)N3CCCCC3)ccc2-n2c1nc1ccccc1c2=O chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DULVEYREIKFDDA-UHFFFAOYSA-N O=C1c2ccc(N3CCC(O)C3)cc2-n2c1nc1ccccc1c2=O chembl_34 5.0 ['Benzodiazepine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PJKGAFHAPBRWCF-UHFFFAOYSA-N O=C1c2ccc(N3CCC(O)CC3)cc2-n2c1nc1ccccc1c2=O chembl_34 5.0 ['Benzodiazepine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UXBGZQXHNVNPFT-UHFFFAOYSA-N O=C1c2cc(F)ccc2-n2c1nc1ccccc1c2=O chembl_34 7.0 6.0 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YJOZDGYIAFCBEF-UHFFFAOYSA-N O=C1c2cc(OC(F)(F)F)ccc2-n2c1nc1ccccc1c2=O chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +INPHXCCBDRGBRF-UHFFFAOYSA-N O=C1c2cc(Br)ccc2-n2c1nc1ccccc1c2=O chembl_34 7.0 6.0 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GXWUJSVZVDFGGN-UHFFFAOYSA-N Nc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VWWZWPCRIMWBSR-UHFFFAOYSA-N CCOC(=O)c1ccc2c(c1)C(=O)c1nc3c(OC)cccc3c(=O)n1-2 chembl_34 6.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KHONZILMMZKIQL-UHFFFAOYSA-N O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LGUODNCRZBQXMX-UHFFFAOYSA-N Cl.O=C1c2ccc(N3CCNCC3)cc2-n2c1nc1ccccc1c2=O chembl_34 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UTXCTALMRHFUAD-UHFFFAOYSA-N O=C1c2ccccc2-n2c1nc1ccc([N+](=O)[O-])cc1c2=O chembl_34 4.5 acid-fast +JSFCSMAECCMIIU-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 chembl_34 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CPZULIGVBXZLGC-UHFFFAOYSA-N O=C1c2ccccc2-n2c1nc1ccc(Br)cc1c2=O chembl_34 7.0 5.0 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QUVVHRRCMVEHJM-UHFFFAOYSA-N O=C1c2cc(Cl)ccc2-n2c1nc1cc(F)ccc1c2=O chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YMIRTWSSRVPVGP-UHFFFAOYSA-N O=C1c2cc(Cl)ccc2-n2c1nc1ccc(F)cc1c2=O chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +AKVWOSPIZIEWAT-UHFFFAOYSA-N CCN(CCN(C)C)c1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C3=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WUCIHZUJKXUKMW-UHFFFAOYSA-N O=C1c2cc(Cl)ccc2-n2c1nc1ccccc1c2=O chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WUYCDRGAKUSXRB-UHFFFAOYSA-N CCOC(=O)c1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 chembl_34 6.0 ['Benzodiazepine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UFMQJYHLIUACCG-UHFFFAOYSA-N O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O chembl_34 6.5 acid-fast +WYGVDNKDRKOUIR-UHFFFAOYSA-N O=C1C2=Nc3ncccc3CN2c2ccc(OC(F)(F)F)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FFZBEQNGDXCIDD-UHFFFAOYSA-N O=C1C2=Nc3ncccc3CN2c2ccc(Cl)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FNFMXBXBQQITHZ-UHFFFAOYSA-N O=C1C2=Nc3ncccc3CN2c2ccccc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MDMDJVGZXPLGRT-UHFFFAOYSA-N O=C1C2=Nc3ccncc3CN2c2ccc(OC(F)(F)F)cc21 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +STEWICZUHKIILH-UHFFFAOYSA-N O=C1C2=Nc3ccncc3CN2c2ccc(Cl)cc21 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SGJMKUQVUWFKON-UHFFFAOYSA-N O=C1C2=Nc3ccncc3CN2c2ccccc21 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KTOVIRWGOGVRPI-UHFFFAOYSA-N O=C1c2ccc(N3CCCCC3)cc2-n2c1nc1ccncc1c2=O chembl_34 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GFHUIPCGXMYQBX-UHFFFAOYSA-N O=C1c2ccc(N3CCOCC3)cc2-n2c1nc1ccncc1c2=O chembl_34 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VFMVDDFCFSOCGK-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)-n2c(nc4ccncc4c2=O)C3=O)CC1 chembl_34 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DRBDFXZXNZCQRG-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XUCROCFXIJUTBA-UHFFFAOYSA-N O=C1c2ccc(N3CCNCC3)cc2-n2c1nc1ccccc1c2=O chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VCSCHCINOFAYHE-UHFFFAOYSA-N CCCCCCCCCCSc1ncnc2c1ncn2CC(=O)OCC chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +LLTGOUAOYBWVNT-UHFFFAOYSA-N O=S(=O)(Nc1ccccc1)n1cnc2c(=S)[nH]cnc21 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +AVPRRMBHXBGDHT-UHFFFAOYSA-N CNS(=O)(=O)n1cnc2c(=S)[nH]cnc21 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +WRVKONROBWUHJH-UHFFFAOYSA-N c1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)nc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HJCXVSXLYZLRDD-UHFFFAOYSA-N Clc1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)c(Cl)c1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +DMHKGBWMWSEBJH-UHFFFAOYSA-N Fc1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)cc1 chembl_34 4.5 4.5 4.5 [] [] ['Alkaloids'] fungi +DDSTYPLKMYKMSF-UHFFFAOYSA-N c1csc(-c2nnc(CN3CCc4ccsc4C3)o2)c1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +FZBJDTHEORENKK-UHFFFAOYSA-N c1c[nH]c(-c2nnc(CN3CCc4ccsc4C3)o2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IXRXWUHZDNJKKL-UHFFFAOYSA-N Oc1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IJURDIFNCZVCOY-UHFFFAOYSA-N COc1cccc(OC)c1-c1nnc(CN2CCc3ccsc3C2)o1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AMLRVNBWEDTKID-UHFFFAOYSA-N Clc1cccc(Cl)c1-c1nnc(CN2CCc3ccsc3C2)o1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +GPHNKJATVWTLQX-UHFFFAOYSA-N Clc1ccccc1-c1nnc(CN2CCc3ccsc3C2)o1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SYSSCSLENQQDEV-UHFFFAOYSA-N Oc1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)cc1O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IWDLRSQZRUHTDZ-UHFFFAOYSA-N COc1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FDESCFBTMWYTKN-UHFFFAOYSA-N c1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NOLKMYKVHWSCLB-UHFFFAOYSA-N Clc1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IHMAZIFVBDITNP-YUYPDDQDSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2cc(Br)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UHIMFHPOPUYEEM-YUYPDDQDSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2cc(Cl)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZRKCYRHLBBVOAL-JTSQLPDSSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2cc(Br)cc(Br)c2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 5.0 5.0 5.0 [] [] [] fungi +KLXZOCNXPMUCOH-XKTVAUNASA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2ccccc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 4.0 [] [] [] fungi +ZJJGIOXHASETOS-YDHCUWLQSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XRFWIUGICUUJTF-MPHLVIKTSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3)n2/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VMQJLRZBHDQVDZ-OBPKRSRSSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2cc(Cl)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FRKWLBKWFATYGB-INTVQWMDSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2ccccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FPHGLMXSEUYOOG-MPHLVIKTSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZPTSLHNIWLJWQU-OBPKRSRSSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2cc(Br)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UEDCNSXDIJLSEV-VJDMIEPRSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2cc(Br)cc(Br)c2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 5.0 5.0 [] [] [] fungi +RVUHXQNIJNLOEE-YUYPDDQDSA-N CC(=O)OC[C@H]1O[C@@H](Sc2nnc(-c3ccccc3O)n2/N=C/c2ccccc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 4.0 4.0 [] [] [] fungi +MALFHTKEYMUOJB-MPQUPPDSSA-N COc1cc(OCCN2CCCCCC2)c2c(c1)C(C)(C)[C@H](c1ccccc1)[C@H]2c1c(OC)ccc2ccccc12 chembl_34 6.0 [] [] [] acid-fast +RQRBPXDDRSAURK-IGYGKHONSA-N COc1cc(OCCN(C(C)C)C(C)C)c2c(c1)C(C)(C)[C@H](c1ccccc1)[C@H]2c1ccccc1 chembl_34 5.5 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +ROBNSHUFXNTSHF-LMSSTIIKSA-N COc1cc(OCCN2CCCC2)c2c(c1)C(C)(C)[C@H](c1ccccc1)[C@H]2c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DTXLTPYEPRFQDN-OIDHKYIRSA-N COc1cc(OCCN2CCCCC2)c2c(c1)C(C)(C)[C@H](c1ccccc1)[C@H]2c1c(OC)ccc2ccccc12 chembl_34 6.0 [] [] [] acid-fast +NOSCHYMXQKXPKP-MFMCTBQISA-N COc1cc(OCCN2CCCCC2)c2c(c1)C(C)(C)[C@H](c1ccccc1)[C@H]2c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GVUXUPKQSCRPTQ-AHKZPQOWSA-N COc1cc(OCCN(C)C)c2c(c1)C(C)(C)[C@H](c1ccccc1)[C@H]2c1ccccc1 chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QPKUFABVCIMKTI-LMSSTIIKSA-N CCN(CC)CCOc1cc(OC)cc2c1[C@H](c1ccccc1)[C@@H](c1ccccc1)C2(C)C chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JICVBZGFHSGYDO-LMSSTIIKSA-N COc1cc(OCCN2CCOCC2)c2c(c1)C(C)(C)[C@H](c1ccccc1)[C@H]2c1ccccc1 chembl_34 6.0 [] [] [] acid-fast +ITYJXAGVHFOIEQ-XTEPFMGCSA-N COc1cc(OCCCN(C)C)c2c(c1)C(C)(C)[C@H](c1ccccc1)[C@H]2c1ccccc1 chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZDWYCRBRFLKSQZ-IGYGKHONSA-N COc1cc(OCCN2CCCCCC2)c2c(c1)C(C)(C)[C@H](c1ccccc1)[C@H]2c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DUXHFRPQTYIBLM-ZNIINTJFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2C(F)(F)F)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FMBIFNAAOOMIGS-VBXVLFOWSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2C)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PLVJVJXWVPIPQS-AVEOOKLLSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2O)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NZRMXFATTYQIMV-NGECEJPISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OMAXYDQVKPLRNQ-VBXVLFOWSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2C#N)[C@H]1O chembl_34 5.5 gram-positive +RGOXKTDROUONJR-KEOFSCGFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2OC)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LBFCNCIXSCOGIO-ZNIINTJFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2I)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WJPIETPZGSLBDD-VBXVLFOWSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2C(=O)OC)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FXUNMMSLKRTPAQ-ZNIINTJFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2N=[N+]=[N-])[C@H]1O chembl_34 5.5 gram-positive +VOVXWHJLUCBBKT-CZFQJPEBSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2N(C)C)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ARSHIMNOOSYNDC-ZNIINTJFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2Br)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CINRCGILYUKTHT-ZNIINTJFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2B(O)O)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MFOYDZWEKSSUNM-DSQNRWRUSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GSLDEXFRFWYRQU-NUBXCZKOSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2O)[C@H]1O chembl_34 4.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZXDXBVJIDPUYBL-YZANBJIASA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Br)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +APHZHOSSPMCMMS-VFIHPRCOSA-N COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5OC)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](N)c2ccc(OC)c(c2)Oc2cc(OC)cc4c2)c2ccc(OC)c(c2)-c2c(OC)cc(OC)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OQQVVWOLFDHEGI-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C=CC2=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +WLDWSGZHNBANIO-UHFFFAOYSA-N CC(=O)c1cc(O)ccc1O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JELWGCFKHQFUBQ-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Sc1ccc(C)c(C)c1)C2=O chembl_34 5.0 [] [] [] fungi +GXQRFFAQBNCSRE-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Sc1ccc(O)cc1)C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +FQLATHWCPVSIRO-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Sc1ccc(C)cc1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +FQMWOQMKNWIRSY-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Nc1ccc(Br)cc1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +FIHDMGODYVDZMI-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Nc1ccc(I)cc1)C2=O chembl_34 5.0 [] [] [] fungi +UHRLATISWXHNNH-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Nc1ccc(C)cc1)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +QBPQEGKQVCXSCR-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(F)c(F)c1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +FLWROTVGNPXCJZ-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(Br)cc1)C2=O chembl_34 5.5 [] [] ['Polyketides'] fungi +PHWKVIOPQVGOGS-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(Cl)cc1)C2=O chembl_34 5.0 [] [] [] fungi +ZWOVPWPQKZKYPR-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(F)cc1)C2=O chembl_34 5.0 [] [] [] fungi +OAJWAIXWHIIDCM-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(OC)cc1)C2=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +XRIWOVPGYXIBIA-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(C)cc1)C2=O chembl_34 5.0 [] [] [] fungi +UEFXJDVNCCYKIK-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(F)c(F)c1)C2=O chembl_34 5.0 [] [] ['Polyketides'] fungi +RPIZYUKKJTYBOP-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(I)cc1)C2=O chembl_34 5.0 [] [] [] fungi +UABIIHMOJRJDLS-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(Br)cc1)C2=O chembl_34 5.0 [] [] [] fungi +LZIGCIFGSSHGLX-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(Cl)cc1)C2=O chembl_34 5.0 [] [] [] fungi +BXUCZVHFAHHIOM-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(C#N)cc1)C2=O chembl_34 5.0 fungi +FLFLYVDLJWJPKP-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(F)cc1)C2=O chembl_34 5.5 [] [] ['Alkaloids'] fungi +JKAMFUQNXYQCQT-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(OC)cc1)C2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +HOCHYSKOYYEUCT-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(C)cc1)C2=O chembl_34 5.5 [] [] ['Alkaloids'] fungi +IVTVGDXNLFLDRM-HNNXBMFYSA-N Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1 chembl_34, spark 4.5 4.75 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +CUGWYHPYIKXXKQ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccnc(N)c2)o1 chembl_34, spark 4.5 5.25 gram-negative +CSCWOTSHZFJUQB-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2cnccc2N)o1 chembl_34, spark 4.5 5.0 gram-negative +MANCWUJQYSKFNM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSc1nnc(-c2ccccc2[N+](=O)[O-])o1 chembl_34, spark 6.0 6.0 gram-positive +MGBTXTOOZZMBIK-LBPRGKRZSA-N O=C1O[C@@H](CNc2ccon2)CN1c1cc(F)c(N2CCNOCC2)c(F)c1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RMUFQWBVQQPTEG-ZDUSSCGKSA-N O=C(CO)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCO1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QFFVXZMGHMZQBF-ZDUSSCGKSA-N O=C(CO)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BDUIUTHDROJWGP-AWEZNQCLSA-N O=C(CO)N1CCN(c2ccc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 chembl_34 6.0 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RSBYWUNCSUCROT-LBPRGKRZSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCNOCC2)c(F)c1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JIIDTJKKYGNPBQ-ZDUSSCGKSA-N O=C(CO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NSVQGZGRCJVFKM-ZDUSSCGKSA-N O=C(CO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ILGWSCGSMRVBMP-AWEZNQCLSA-N O=C(CO)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XDOZMPONPZKBID-NSHDSACASA-N COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNOCC3)c(F)c2)C(=O)O1 chembl_34 6.5 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YKYVDLICVFJZLV-LBPRGKRZSA-N COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RWLTWYHWMURBOO-LBPRGKRZSA-N COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CVDJQEZVCYECCM-ZDUSSCGKSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PRCOUBFHGUFLJV-LBPRGKRZSA-N CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNOCC3)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RUOVEVYFNHFMSR-ZDUSSCGKSA-N CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +MWSDYBLSAVHFGE-ZDUSSCGKSA-N CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHGGGUPFYYVHJN-AWEZNQCLSA-N CC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FHSXLIGCBUZSOK-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCNOCC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WTKSBCRQPNMSTO-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PGRMJGRSWQKZTN-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KECNGRXTPFODHB-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KKFUXYQAYULKPZ-YSYOEVFLSA-N N#Cc1c(-c2ccc(C(F)(F)F)cc2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.5 4.25 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +TUJPHVWPJFYBIM-YSYOEVFLSA-N N#Cc1c(-c2ccccc2C(F)(F)F)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SZVCRHZPBHDXPR-KVAAJVFYSA-N N#Cc1c(-c2ccc(Br)cc2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.5 3.25 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LUFXUTCGBBGHJN-KVAAJVFYSA-N N#Cc1c(-c2cccc(Br)c2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 3.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +LPMYIBPBXZLKFW-KVAAJVFYSA-N N#Cc1c(-c2ccccc2Br)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +USSDJMWLJORTER-ATZGPIRCSA-N N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +CFHQVZHVUJDMEV-ATZGPIRCSA-N N#Cc1c(-c2cccc([N+](=O)[O-])c2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QVJMPINRONABSP-ATZGPIRCSA-N N#Cc1c(-c2ccccc2[N+](=O)[O-])c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.5 4.75 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +XDCSUBXYQKXWKG-IZYHBKOJSA-N COc1cc(-c2c(C#N)c(N)n(/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)c2C#N)cc(OC)c1OC chembl_34, spark 3.5 3.25 gram-positive +UDQGBFUXDOSCGM-FABQOPTDSA-N COc1ccc(-c2c(C#N)c(N)n(/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)c2C#N)cc1 chembl_34, spark 3.5 3.0 gram-positive +UYCFENDWJCPARB-FABQOPTDSA-N Cc1ccc(-c2c(C#N)c(N)n(/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)c2C#N)cc1 chembl_34, spark 3.5 3.25 gram-positive +LHTAUWOVBSKNQY-KVAAJVFYSA-N N#Cc1c(-c2ccc(F)cc2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +HOWFGPZCWUYFGL-KVAAJVFYSA-N N#Cc1c(-c2cccc(F)c2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JNEFIXUYESYIHL-KVAAJVFYSA-N N#Cc1c(-c2ccccc2F)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JXJCBZSHOBXWMV-KVAAJVFYSA-N N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.5 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QXRHQRVPWPYSHJ-KVAAJVFYSA-N N#Cc1c(-c2cccc(Cl)c2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 3.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +MXJSGEHXLLMLAW-KVAAJVFYSA-N N#Cc1c(-c2ccccc2Cl)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PTLQTYKMUCISDC-ATZGPIRCSA-N N#Cc1c(-c2ccc(O)cc2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NDHNFFJVRYYGNG-ATZGPIRCSA-N N#Cc1c(-c2ccccc2O)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 3.5 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SKHWJZOJQIJVNM-DPNNOFEESA-N N#Cc1c(-c2ccccc2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N chembl_34, spark 3.0 3.75 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +LDQPCTZLESHUFT-UHFFFAOYSA-N Fc1cnc(-c2nn3c(-c4ccccc4Cl)nnc3s2)c(F)c1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BUCSTDBWLGJZJT-MAPZTETGSA-N CC[C@@H](C)C[C@@H](C)/C=C/CC[C@@H](O)[C@H](Cc1ccc(O)cc1)N(C)C.O=CO chembl_34 5.0 4.0 4.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Polyketides'] gram-positive +IIQALWUFLWAFNQ-MLJGLOMUSA-N CC[C@@H](C)C[C@@H](C)/C=C/CC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC.O=CO chembl_34 5.0 5.0 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +KNTUHDQKUKWCPM-CYBMUJFWSA-N COc1ccc([C@H]2COc3c(ccc(O)c3O)C2)c2c1C=CC(C)(C)O2 chembl_34 5.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MNYLMTGQUPVQKX-UHFFFAOYSA-N COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c2c1C=CC(C)(C)O2 chembl_34 5.5 ['Isoflavanones', 'Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZWQNCMBAVFGLQK-CQSZACIVSA-N COc1ccc([C@H]2COc3c(ccc(O)c3O)C2)c(O)c1CC=C(C)C chembl_34 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KGAVZZUNWBEGCQ-AWEZNQCLSA-N C=CC(C)(C)c1cc([C@@H]2COc3c(ccc(O)c3O)C2)c(OC)cc1OC chembl_34 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XJICNWLAUGBXKK-RUZDIDTESA-N C=CC(C)(C)c1cc([C@]2(O)COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(O)cc1O chembl_34 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZFUZIYGRFSXEIQ-DYESRHJHSA-N COc1ccc2c(c1CC=C(C)C)O[C@@H]1c3ccc(O)cc3OC[C@H]21 chembl_34 5.5 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LZKLWTGDIRDDIR-UHFFFAOYSA-N C=CC(C)(C)c1cc(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(O)cc1O chembl_34 6.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MPMBIRLBXABZEB-UHFFFAOYSA-N C=CCn1c(-c2cccs2)nn(CN2CCN(c3ccccc3)CC2)c1=S chembl_34, spark 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +OHKOPIMXESVPIQ-UHFFFAOYSA-N C=CCn1c(-c2cccs2)nn(CN2CCC(C)CC2)c1=S chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SNQKMIIUUNFXLO-UHFFFAOYSA-N C=CCn1c(-c2cccs2)nn(CN2CCOCC2)c1=S chembl_34, spark 6.0 5.0 6.0 [] [] ['Alkaloids'] fungi +BYVLFATWYUUCQA-UHFFFAOYSA-N CCCN(CCC)Cn1nc(-c2cccs2)n(-c2ccccc2)c1=S chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CJGGSLVSMSKQJC-UHFFFAOYSA-N CC1CCN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)CC1 chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VKEXDIMXFXKJCR-UHFFFAOYSA-N S=c1n(CN2CCOCC2)nc(-c2cccs2)n1-c1ccccc1 chembl_34, spark 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +BPHSDUWRNKOSJV-UHFFFAOYSA-N CCn1c(-c2cccs2)nn(CN2CCN(c3ccccc3)CC2)c1=S chembl_34, spark 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +KHODDGNWTAEDDI-UHFFFAOYSA-N CCn1c(-c2cccs2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S chembl_34, spark 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +FGOUTZLBJJMMBF-UHFFFAOYSA-N CCn1c(-c2cccs2)nn(CN2CCC(C)CC2)c1=S chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WGKRBMSZXSJQOZ-UHFFFAOYSA-N CCn1c(-c2cccs2)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S chembl_34, spark 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +TVFHNOSSLNXEPL-UHFFFAOYSA-N CCn1c(-c2cccs2)nn(CN2CCOCC2)c1=S chembl_34, spark 6.0 5.0 6.0 [] [] ['Alkaloids'] fungi +PKFGYLPKWBDFLD-UHFFFAOYSA-N C=CCn1c(-c2cccs2)n[nH]c1=S chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SCZDETZAWGOQLX-UHFFFAOYSA-N S=c1[nH]nc(-c2cccs2)n1-c1ccccc1 chembl_34, spark 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KPYYIQKXNFIIQR-UHFFFAOYSA-N CCn1c(-c2cccs2)n[nH]c1=S chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QAQFGHFYYKKLBF-UHFFFAOYSA-N C#CCOCNC1=CC(=O)c2ccccc2C1=O chembl_34 4.0 5.0 [] [] [] gram-negative +JTTAXOHTAXKRPF-UHFFFAOYSA-N CCOCNC1=CC(=O)c2ccccc2C1=O chembl_34 4.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +HNJOHOPXFFCSOL-UHFFFAOYSA-N COCNC1=CC(=O)c2ccccc2C1=O chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +PDWVYDSWTVLDLA-UHFFFAOYSA-N N#Cc1c(F)c(F)c(NCc2ccccc2)c(C#N)c1F chembl_34 5.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FJLRLRNXJLDEIR-UHFFFAOYSA-N N#Cc1c(F)c(Cl)c(NCc2ccccc2)c(C#N)c1F chembl_34, coadd_03_01-02-2020 5.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BMOAAVJDUXZCOZ-UHFFFAOYSA-N N#Cc1c(F)c(F)c(Nc2ccc(Cl)cc2)c(C#N)c1F chembl_34 5.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LWPPIMPYRSMUPC-UHFFFAOYSA-N N#Cc1c(F)c(F)c(Nc2ccccc2)c(C#N)c1F chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +WGLUCANYJZTJOY-UHFFFAOYSA-N N#Cc1c(F)c(Cl)c(Nc2ccccc2)c(C#N)c1F chembl_34 4.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +MDJWWLDAOILRHU-UHFFFAOYSA-N N#Cc1c(N)c(F)c(F)c(C#N)c1F chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NVSBCZBNBGCUCD-UHFFFAOYSA-N N#Cc1c(N)c(Cl)c(F)c(C#N)c1F chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +AJDWZEDQPAHPAB-UHFFFAOYSA-N N#Cc1c(F)c(Cl)c(Nc2ccc(Cl)cc2)c(C#N)c1F chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KPWKMBUKPVTYFV-UHFFFAOYSA-N CCCSc1c(Cl)c(N)c(C#N)c(SCCC)c1C#N chembl_34 4.0 gram-positive +QHKLKKHZSVCSRO-UHFFFAOYSA-N CCCSc1c(Cl)c(N)c(C#N)c(F)c1C#N chembl_34 6.0 gram-positive +RRZLFIQZMQNEPC-UHFFFAOYSA-N CCCSc1c(Cl)c(N)c(C#N)c(Cl)c1C#N chembl_34 3.0 gram-positive +RVSBFXDXSMKDOJ-UHFFFAOYSA-N CCCSc1c(Cl)c(SCCC)c(C#N)c(F)c1C#N chembl_34 5.0 gram-positive +IPSGEZFWDCHURK-UHFFFAOYSA-N N#Cc1c(Cl)c(Cl)c(Sc2ccccc2)c(C#N)c1Cl chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BQQXGHZTBLLGTN-UHFFFAOYSA-N COc1ccc(Nc2c(F)c(F)c(C#N)c(F)c2C#N)cc1 chembl_34 3.0 gram-positive +HEIFEBZUNMXAQE-DBRLMARWSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(N)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZKNMWYXCROQZGQ-OUNNXWLVSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.5 [] [] ['Amino acids and Peptides'] gram-positive +MUNPLDGTYBILMC-QYUJTCKJSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VOCLHDRHAIFBOQ-HCHLWRJQSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SUCYWPKYGPNYHM-SYRJXNGISA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NC(=O)[C@H](Cc1ccccc1)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NC(=O)[C@H](Cc1ccccc1)NCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OUVDYXRVQOKPHQ-QYUJTCKJSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZTVXATWCOWWHTF-SYRJXNGISA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NC(=O)CN[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NC(=O)CN[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.5 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VCVKPSOCZXPWPQ-HCHLWRJQSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZDQOXDUMRJWRHK-YJJFDXECSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(N)=O chembl_34 5.0 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CYZAJOKJJLNEHP-IHYUEISRSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(N)=O chembl_34 4.5 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CVHABLBLDVSDSG-BMNFSMNISA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(N)=O chembl_34 4.5 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WRZWKQQIGXCDBO-FGPYGFHESA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CHHBRLOVWIMDAG-OEKDJPJYSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 4.5 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RYQHAJLNSMRRER-HGILGIJNSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ROCAMKGWAJQZFE-MVBRDKGNSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GGNPNTRRAIEHFM-RZHCVWIESA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O chembl_34 5.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RERHRCKDAOBRRD-GZFLSIABSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UINXFKZWLONZNI-DSKQNMAFSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 4.5 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TWDQRVPTPYPQRB-VANMFBEXSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WBVJECSIOXSARS-YLYAFWHBSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)CCCCCN[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KIMIBEQPCMBETD-CACQYFHSSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)CCCN[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +STUURPPYWRIHHR-BYZRQOGHSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)CCN[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OKZNCIPCFAXESG-GZFLSIABSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.0 gram-positive +LVHKQFOFNNZEBH-YQBDUXKRSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SILIZRNNGDAMRD-YQBDUXKRSA-N CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MCODPPMPXBHDFC-CDPMECIASA-N CC(=O)NCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)NC(C)=O chembl_34 4.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LRKNHDGNBLNFTI-PDCWFXKLSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)NC(C)=O chembl_34 4.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VZFNMNRXVYQFBC-UFMWOYLHSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NC(C)=O chembl_34 4.5 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GQTIDUXJLWWLKO-GZFLSIABSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JHKQZRYEQLLGBK-NDFURBRYSA-N CC(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(C)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QTTGZQBBWWGQGC-ZTKKGWSTSA-N CC(=O)NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JFQMYSOUEYVRPV-JWPQBOQYSA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCN chembl_34 4.5 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YYKOAXXABCDVIM-RZHCVWIESA-N CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YMSASDIBLFKUAN-MYEDDBQXSA-N CC(=O)NCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)NC(C)=O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SLKWNASRFZXFQJ-UHFFFAOYSA-N FC(F)(F)Oc1ccc(-n2cc(CN(Cc3cn(-c4ccc(OC(F)(F)F)cc4)nn3)c3nc4ccccc4s3)nn2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CBXCFUFDLSGZML-UHFFFAOYSA-N Fc1ccc(-n2cc(CN(Cc3cn(-c4ccc(F)c(Cl)c4)nn3)c3nc4ccccc4s3)nn2)cc1Cl chembl_34 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LPVYIOSZLFVXKR-UHFFFAOYSA-N Cc1cc(C)cc(-n2cc(CN(Cc3cn(-c4cc(C)cc(C)c4)nn3)c3nc4ccccc4s3)nn2)c1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +SEWGMYJIIVHDPJ-UHFFFAOYSA-N Fc1ccc(-n2cc(CN(Cc3cn(-c4ccc(F)cc4Cl)nn3)c3nc4ccccc4s3)nn2)c(Cl)c1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +QAIVVNDCTCUXLJ-UHFFFAOYSA-N Clc1ccc(-n2cc(CN(Cc3cn(-c4ccc(Cl)cc4)nn3)c3nc4ccccc4s3)nn2)cc1 chembl_34 5.5 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZWKKHOCABHMJFN-UHFFFAOYSA-N Brc1ccc(-n2cc(CN(Cc3cn(-c4ccc(Br)cc4)nn3)c3nc4ccccc4s3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RBZGGCWNRJQUBH-UHFFFAOYSA-N COc1cccc(-n2cc(CN(Cc3cn(-c4cccc(OC)c4)nn3)c3nc4ccccc4s3)nn2)c1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +HTILYPPHMPZLQE-UHFFFAOYSA-N Clc1ccc(-n2cc(CN(Cc3cn(-c4ccc(Cl)cc4Cl)nn3)c3nc4ccccc4s3)nn2)c(Cl)c1 chembl_34 4.0 4.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +QSKNLHHKTZETLH-UHFFFAOYSA-N Clc1cccc(-n2cc(CN(Cc3cn(-c4cccc(Cl)c4Cl)nn3)c3nc4ccccc4s3)nn2)c1Cl chembl_34 4.0 4.0 5.5 [] [] ['Alkaloids'] fungi +KYHSKWHTZVKMJI-UHFFFAOYSA-N COc1cc(-n2cc(CN(Cc3cn(-c4cc(OC)c(OC)c(OC)c4)nn3)c3nc4ccccc4s3)nn2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +BIJLCFMIKYQEBN-UHFFFAOYSA-N CCOC(=O)c1nc(N)sc1Sc1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1 chembl_34 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LALYLJULHSDFRK-TYFVDVEPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccccc2Cl)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VZRFGQLXDBGLJM-TYFVDVEPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2cccc(Cl)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LPTIUGASRLTYDF-TYFVDVEPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccc(Cl)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RPPDNKGAXVJKEM-XNKVRLMRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccccc2C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MNWJPZRSZWPDIO-XNKVRLMRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2cccc(C)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YWXMUXVCYXXOIN-XNKVRLMRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HMTANPPKOMQQJO-ROPYIXKYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccccc2OC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BVDPJMGYXWQVAW-ROPYIXKYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2cccc(OC)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JEVDDCXTPBWXKR-ROPYIXKYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccc(OC)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JVMDBHKMVUJRBC-TYFVDVEPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccccc2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UZHAFMFPGTVQOH-TYFVDVEPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2cccc(N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BHKNSSLLELUEIZ-TYFVDVEPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2ccc(N)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MLYWWRNZSIMANZ-ABJNLAGFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)c2ccccc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MLYWWRNZSIMANZ-UQTXBLIXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H](N)c2ccccc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OEOHKPQQZOALIF-GMQLSJGPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)c2cc3ccccc3[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +XCVIJBRVZLAJRC-XNMWOHQUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)OCC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GZERNVOSITVKKE-XNKVRLMRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)OCc2ccccc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UURAUHCOJAIIRQ-LNPVQEOXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JVYZDUSKEBLOJE-UHFFFAOYSA-N CCCCCc1ccc(-n2cc(CN(Cc3cn(-c4ccc(CCCCC)cc4)nn3)c3nc4ccccc4s3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AFRKHSOIQBOUBL-UHFFFAOYSA-N Fc1ccc(-n2cc(CN(Cc3cn(-c4ccc(F)cc4F)nn3)c3nc4ccccc4s3)nn2)c(F)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UWFDVBIXCXYUBL-UHFFFAOYSA-N Clc1ccccc1-n1cc(CN(Cc2cn(-c3ccccc3Cl)nn2)c2nc3ccccc3s2)nn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GKLGGDQMNMSPFT-UHFFFAOYSA-N CCc1ccc(-n2cc(CN(Cc3cn(-c4ccc(CC)cc4)nn3)c3nc4ccccc4s3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +BNLMNUAPIAKDRU-UHFFFAOYSA-N Cc1cc(F)ccc1-n1cc(CN(Cc2cn(-c3ccc(F)cc3C)nn2)c2nc3ccccc3s2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SRFJGASSFFCSJO-UHFFFAOYSA-N CCOC(=O)c1nc(N)sc1Sc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1 chembl_34 6.0 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BLRLDYSSWDTDOS-UHFFFAOYSA-N COc1cc2nc(Sc3cc([N+](=O)[O-])ccc3C(=O)O)n(-c3ccccc3)c(=O)c2cc1OC chembl_34 5.0 6.0 gram-negative +GIBWYSXPYVRGRQ-UHFFFAOYSA-N CCOC(=O)c1nc(N)sc1Sc1nc2ccc(C)cc2c(=O)n1-c1ccccc1 chembl_34 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XLJUZWPRKSZJRJ-UHFFFAOYSA-N COc1cc2nc(Sc3ncccc3C(=O)O)n(Cc3ccccc3)c(=O)c2cc1OC chembl_34 5.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WCUKZLIYKWSVTR-UHFFFAOYSA-N COc1cc2nc(Sc3ncccc3C(=O)O)n(-c3ccccc3)c(=O)c2cc1OC chembl_34 5.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YSMFZZMOCGSFSZ-UHFFFAOYSA-N COc1cc2nc(Sc3cnc(N)s3)n(-c3ccccc3)c(=O)c2cc1OC chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MMFRNSZCHVICGH-UHFFFAOYSA-N O=C(O)c1ccc([N+](=O)[O-])cc1Sc1nc2ccc(Cl)cc2c(=O)n1-c1ccccc1 chembl_34 5.0 gram-positive +HWVGKTGDFFYITI-UHFFFAOYSA-N Cc1ccc2nc(Sc3ncccc3C(=O)O)n(-c3ccccc3)c(=O)c2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MNGBWCRDKSWDMJ-UHFFFAOYSA-N Nc1ncc(Sc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)s1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NASHELNRHQLCBT-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4cccc(C(F)(F)F)c4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 4.0 gram-positive +NRYYSWKOXQEAHZ-UHFFFAOYSA-N N#CC1=C(N)N(c2ccc(F)c(F)c2)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WYWIGVMFFRGSLT-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(N)=C(C#N)C2c1cc2cc(Cl)ccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 gram-positive +ZVXPOQCHXGOFDG-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4cc(F)ccc4F)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 4.0 gram-positive +VTJXVSPMJGLTTL-UHFFFAOYSA-N N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +XMNSICPMAKKIRG-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4cccc(C(F)(F)F)c4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +YMQAWEIBKYSFNJ-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4ccc(F)c(F)c4)C4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 3.0 3.0 gram-positive +VRGOLZGUONZAQZ-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4cc(F)ccc4F)C4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +HKZNAPPFMUFASJ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1cc(F)ccc1F)C(N)=C(C#N)C2c1cc2cc(Cl)ccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +OIVQSYKRZMOPEE-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C(N)=C(C#N)C2c1cc2ccccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +FBMWWGCPMCFHNY-UHFFFAOYSA-N N#CC1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1cc2ccccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WWNZTVJJJCOYCN-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(C#N)cc3)c(C=O)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +INHPUQCOYRHSDA-UHFFFAOYSA-N N#Cc1ccc(Oc2nc3ccccc3cc2C=O)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UVFLAFUIVYYDOU-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4cccc(C(F)(F)F)c4)C4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +AJUHNNOVEQUUGB-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(F)c1)C(N)=C(C#N)C2c1cc2cc(Cl)ccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +WMZFAUQACNMASX-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(F)c1)C(N)=C(C#N)C2c1cc2ccccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +HVMFARKWXWDYLI-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1cc(F)ccc1F)C(N)=C(C#N)C2c1cc2ccccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +UCFZHMLZJGAPIN-UHFFFAOYSA-N N#CC1=C(N)N(c2cc(F)ccc2F)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VMNAGVAWIJVVAO-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4cccc(C(F)(F)F)c4)C4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +RKMQZYMORXDKBH-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4ccc(F)c(F)c4)C4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 3.5 gram-positive +ICLYSTRYNAQSHC-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4cc(F)ccc4F)C4=C3C(=O)CCC4)cc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +HWLOSZCDCFTQTP-UHFFFAOYSA-N N#CC1=C(N)N(c2ccc(F)c(F)c2)C2=C(C(=O)CCC2)C1c1cc2ccccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UIWWCWBVQFLCKB-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4ccc(F)c(F)c4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +UKUJKFPHJBSRJR-UHFFFAOYSA-N N#CC1=C(N)N(c2cc(F)ccc2F)C2=C(C(=O)CCC2)C1c1cc2ccccc2nc1Oc1ccc(C#N)cc1 chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QTXHJWGONQEWSY-UHFFFAOYSA-N N#Cc1ccc(Oc2nc3ccc(Cl)cc3cc2C=O)cc1 chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NDJRCIHXXAGEKB-UHFFFAOYSA-N Cc1ccc2nc(Oc3ccc(C#N)cc3)c(C=O)cc2c1 chembl_34, spark 4.0 4.0 4.0 fungi +JOLMVGTWZDVSBW-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4cc(F)ccc4F)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 gram-positive +CTAKNIZDMBVMSS-UHFFFAOYSA-N COc1ccc2nc(Oc3ccc(C#N)cc3)c(C3C(C#N)=C(N)N(c4ccc(F)c(F)c4)C4=C3C(=O)CC(C)(C)C4)cc2c1 chembl_34, spark 4.0 4.0 gram-positive +MVVQBYFCUOCMBZ-UHFFFAOYSA-N C/N=C(\NC)SCc1ccc(Cl)c(Cl)c1 chembl_34, spark 4.0 [] [] [] gram-negative +PFVCQPFJHFYIKT-UHFFFAOYSA-N N=C(N)CSCc1ccc(Cl)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +LFCUMSZYMJRUHD-UHFFFAOYSA-N N=C(N)c1ccc(Cl)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VGEPJOGUSMXIOZ-UHFFFAOYSA-N N=C(N)Sc1ccc(Cl)cc1 chembl_34, spark 5.0 4.0 [] [] [] gram-positive +ROJJXZGNTYKUBL-UHFFFAOYSA-N N=C(N)OCc1ccc(Cl)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +RNCKFBINLFWUDF-UHFFFAOYSA-N N=C(N)CCc1ccc(Cl)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +CYYQVFZVCJFKES-UHFFFAOYSA-N N=C(N)NCc1ccc(Cl)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +ZPAMMEHDRGOKSS-UHFFFAOYSA-N N=C(N)SCCCc1ccc(Cl)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +CWECCPVECKBNJG-UHFFFAOYSA-N N=C(N)SCCc1ccc(Cl)cc1 chembl_34, spark 4.0 [] [] [] gram-negative +YNTWTDHRYRBPOL-UHFFFAOYSA-N N=C(N)SCc1ccc([N+](=O)[O-])cc1 chembl_34, spark 4.0 gram-negative +UZINFBQPZVMBMA-UHFFFAOYSA-N COc1ccc(CSC(=N)N)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +GTRLQRHWPXEBLF-UHFFFAOYSA-N N=C(N)SCc1ccccc1 chembl_34, spark 4.0 [] [] [] gram-negative +ZKPUBNIUVDWBMD-UHFFFAOYSA-N N=C(N)SCc1ccc(I)cc1 chembl_34, spark 4.5 [] [] [] gram-negative +JRHCKECGYOWIIM-UHFFFAOYSA-N N=C(N)SCc1ccc(F)cc1 chembl_34, spark 5.0 [] [] [] gram-negative +UOSDEUYGDYUEQK-UHFFFAOYSA-N N=C(N)SCc1ccc(Br)cc1 chembl_34, spark 5.0 [] [] [] gram-negative +KTXXYZBSQYXMPO-UHFFFAOYSA-N N=C(N)SCc1ccc(Cl)cc1Cl chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +LZTCFLDZLBOLDW-UHFFFAOYSA-N N=C(N)SCc1ccc(Cl)c(Cl)c1 chembl_34, spark 4.75 [] [] ['Alkaloids'] gram-negative +SFKYKNIIEFCNBX-UHFFFAOYSA-N N=C(N)SCc1ccccc1Cl chembl_34, spark 4.5 [] [] ['Alkaloids'] gram-negative +YOCWIHYZDHPSHD-UHFFFAOYSA-N N=C(N)SCc1ccc(Cl)cc1 chembl_34, spark 5.5 [] [] [] gram-negative +MMDKGIZKDGPYFQ-UHFFFAOYSA-N N=C(N)SCc1cccc(Cl)c1 chembl_34, spark 4.0 [] [] [] gram-negative +UAPXSGOOQINMCN-SNAWJCMRSA-N O=c1cc(C(F)(F)F)n(C/C=C/CN2CCCCC2)c2ccc(F)cc12 chembl_34, spark 5.0 4.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DTDHJJXVPFPBCK-UHFFFAOYSA-N Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O chembl_34, spark 5.0 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UKGOXSLVRLZSOC-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1CCCCn1c(C(F)(F)F)cc(=O)c2ccccc21 chembl_34, spark 5.0 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JTAPFYBSNMSAJH-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1CCCCOc1cc(C(F)(F)F)nc2ccccc12 chembl_34, spark 5.0 4.5 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +RIXVTTHUSHRYFC-UHFFFAOYSA-N O=c1cc(C(F)(F)F)n(CCCCN2CCOCC2)c2ccc(F)cc12 chembl_34, spark 5.0 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VLBFOLUSDPYBRA-OWOJBTEDSA-N O=c1cc(C(F)(F)F)n(C/C=C/CN2CCOCC2)c2ccc(F)cc12 chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SKTCBDJCRXYNFS-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1CCCCn1c(C(F)(F)F)cc(=O)c2cc(F)ccc21 chembl_34, spark 5.0 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LYZMJTKNLHYBPK-ONEGZZNKSA-N O=c1cc(C(F)(F)F)n(C/C=C/CN2CCCC2)c2ccc(F)cc12 chembl_34, spark 5.0 4.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CFJFUNVITAJGKV-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O chembl_34, spark 5.0 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DYQRLWJIPSZIES-UHFFFAOYSA-N O=c1cc(C(F)(F)F)n(CCCCN2CCCC2)c2ccc(F)cc12 chembl_34, spark 5.0 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JUOJTAIDVSRCPE-UHFFFAOYSA-N Cc1ccc2nc(C(F)(F)F)cc(OCCCCN3C(=O)c4ccccc4C3=O)c2c1 chembl_34, spark 5.0 4.5 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +ZBCNUOHYWNVSRW-UHFFFAOYSA-N O=c1cc(C(F)(F)F)n(CCCCN2CCCCC2)c2ccc(F)cc12 chembl_34, spark 5.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VQEXFEGWCDDKGT-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1CCCCOc1cc(C(F)(F)F)nc2ccc(F)cc12 chembl_34, spark 5.0 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +LXLZZYOFWHPLAZ-NSCUHMNNSA-N CN1CCN(C/C=C/Cn2c(C(F)(F)F)cc(=O)c3cc(F)ccc32)CC1 chembl_34, spark 5.0 4.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AWUQCXFBXXYCOP-UHFFFAOYSA-N CN1CCN(CCCCn2c(C(F)(F)F)cc(=O)c3cc(F)ccc32)CC1 chembl_34, spark 5.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PVAIOZRRZKWMSP-UHFFFAOYSA-N CCCCCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl chembl_34 5.0 5.0 [] [] [] fungi +RYDAFLYSLXXFQT-UHFFFAOYSA-N CCCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl chembl_34 5.0 5.0 [] [] [] fungi +IWATUNHWXAMTQV-UHFFFAOYSA-N CCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +XFOJFXYOTLCKGT-UHFFFAOYSA-N CCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PKJIPKQPJUFFDU-UHFFFAOYSA-N CCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GEEVHJZXNFCMAY-UHFFFAOYSA-N CCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl chembl_34 4.0 3.5 [] [] ['Alkaloids'] gram-positive +NKGXDIHSCQMDKK-UHFFFAOYSA-N CCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +KHUMWLNIBHSKLJ-SAKABTEHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34, spark 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WRYOSUGSONHVOZ-NKCVDUSVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@]2(C)O[C@H]2[C@]1(C)O chembl_34, spark 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IESNRUISBYDMPD-BSXDTJRHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@](C)(O)[C@H]2OS(=O)O[C@]12C chembl_34, spark 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OKKNDZZOZMSIPG-GUIMKIRLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@](C)(O)[C@H]2OC(=O)O[C@]12C chembl_34, spark 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YDTAJFKHQYETMZ-UPYQVOQPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@]1(C)O chembl_34, spark 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ACZNVLRBCVZREA-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CO2)c2c(F)cccc2c1=O chembl_34 6.0 4.5 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NDJZCUCMBZYPEB-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CO2)c2ccc(F)cc2c1=O chembl_34 4.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UVCDTBROJSXVKB-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cncn2)c2c(Cl)cc(Cl)cc2c1=O chembl_34 6.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +MKIPQWTZDACIAM-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cncn2)c2ccc(F)cc2c1=O chembl_34 5.0 5.5 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OZKIWTNYZQKZTI-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cncn2)c2c(F)cc(F)cc2c1=O chembl_34 6.0 6.0 4.0 [] [] ['Alkaloids'] gram-positive +BAVGBBNVEDMIJK-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cncn2)c2cc(Cl)c(F)cc2c1=O chembl_34 5.0 4.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZNROKGMAWGDQFR-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cncn2)c2ccc(F)cc2c1=O chembl_34 5.0 5.0 3.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZIAPGGJJWPVRFA-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cncn2)c2c(F)cc(F)cc2c1=O chembl_34 6.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WHYNVFBIXSGODD-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cncn2)c2cc(C(F)(F)F)ccc2c1=O chembl_34 6.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HAJDKOKLABZNDY-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cncn2)c2c(F)cccc2c1=O chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +WQPIBELBNOWSQF-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CO2)c2cc(C(F)(F)F)ccc2c1=O chembl_34 4.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PQGPLKJECKQENX-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CO2)c2ccc(C)cc2c1=O chembl_34 4.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KUGLNMXOEZGLPD-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cncn2)c2c(F)cccc2c1=O chembl_34 4.0 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZKHAVSQCQRMPLI-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cncn2)c2cc(Cl)c(F)cc2c1=O chembl_34 4.0 5.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KPRWXSHMYJDMJW-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cncn2)c2c(Cl)cc(Cl)cc2c1=O chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +VOKNZRWFCSFDEF-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cncn2)c2ccc(C)cc2c1=O chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PMMAUEOEJFQJIT-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CO2)c2cc(Cl)ccc2c1=O chembl_34 4.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GGLBPJLVEJTFGV-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CO2)c2c(F)cc(F)cc2c1=O chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +NMJGYBLXTSTDCP-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cncn2)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GAXDSIKPNHOBMG-UHFFFAOYSA-N Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1cncn1 chembl_34 5.0 4.5 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DMUDHDAODVCDBV-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CO2)c2c(Cl)cc(Cl)cc2c1=O chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +XRIXYPOCQSPUFS-LHLOQNFPSA-N CC(Cl)OC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C(C)C chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OJRZNSBREGNNNV-LKUDQCMESA-N CCC1/C(=N/OC(=O)OC(C)Cl)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PDVATKCRSBHEQS-LYBHJNIJSA-N CC(Cl)OC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C chembl_34 4.5 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +XEKRTOWRQBAVBA-RMLRFSFXSA-N CC(C)C1/C(=N/OC(=O)Oc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 5.0 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +DWLYNXUJULCJPZ-ZZIIXHQDSA-N CCC1/C(=N/OC(=O)Oc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 5.0 5.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FEXMHMRSMKNKLG-SLEBQGDGSA-N CC1/C(=N/OC(=O)Oc2ccccc2)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 5.0 5.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MRMAFYWTISGHRL-LKUDQCMESA-N CCOC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C(C)C chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NUUIQTPRGOUHIT-HIXSDJFHSA-N CCOC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1CC chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UUHAMEDAYLXZOH-FCDQGJHFSA-N CCOC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C chembl_34 4.0 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +HFUDJUPGWFSSOJ-LYBHJNIJSA-N COC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C(C)C chembl_34 4.5 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FFQSWSIEINCATO-FCDQGJHFSA-N CCC1/C(=N/OC(=O)OC)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 4.5 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PWGQNFMESNRXNM-RELWKKBWSA-N COC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C chembl_34 4.0 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +HUFNNJRVQABNLK-RELWKKBWSA-N CC(C)C1/C(=N/O)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YPFNLYQGXYPFJZ-DYTRJAOYSA-N CCC1/C(=N/O)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WRZFUOOSXMQGBT-LVZFUZTISA-N CC1/C(=N/O)CC(c2ccccc2)N(C)C1c1ccccc1 chembl_34 4.0 4.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +COWVGQSOSMUPQQ-IKAJVAHKSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](COC(=O)C3CC3)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O chembl_34 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ACJHTFWTPUGPAM-HMHRCJMUSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](COC(C)=O)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(C)=O)cc2)c[nH]c1=O chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RKXYYFYUKBLBFL-FIYKWWQSSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)/C=C/c3cnc[nH]3)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BXISHBCKCDOQOE-IBLBDXNVSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2[C@](C)(Cl)[C@H]2Oc3ncc(-c4ccc(O)cc4)c(O)c3C(=O)[C@@H]12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZUUIQUTVEUCWFZ-YPBMACGESA-N CC1=C[C@@H](C(=O)c2c(O)c(-c3ccc(O)cc3)c[nH]c2=O)[C@H]([C@@H]2OC2C)[C@H]2C[C@@H](C)CC[C@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JIDMNWKNGHHSKW-IKAJVAHKSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](CO)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)C3CC3)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZTFPVMMYCMYDMP-PHMZZXQBSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](COC(=O)CC)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)CC)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DYFHDLPUTFRKKY-NXXNETKBSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](CO)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)CC)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NSASJMBEJZOMDM-QQOBXWSHSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](CO)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(C)=O)cc2)c[nH]c1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IHGOOVGPZVYCDR-QQOBXWSHSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](COC(C)=O)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OGVXCQFDLWNWTO-BEJQUAOBSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](CO)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MYJDAJHLEJMXOL-UBLPJIMPSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)Nc3ccc(Br)cc3)cc2)c[nH]c1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ALRFTBXFWLXUKF-IGSQEJEMSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)/C=C/c3ccsc3)cc2)c[nH]c1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZLSAOSGJKFFJAE-SDWITIGWSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)c3ccsc3)cc2)c[nH]c1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PUHPOGGYSUBXAO-SDWITIGWSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)c3ccoc3)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SJMIFNFZKUPIPJ-RZRQWZGESA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)CCCCN)cc2)c[nH]c1=O chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +USPPZYQAAIXHCH-VLOSUAEXSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)CCCN)cc2)c[nH]c1=O chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AGNISABPNAYSKM-MLCVNBFQSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)CCCCNC(=O)OC(C)(C)C)cc2)c[nH]c1=O chembl_34 7.0 [] [] [] fungi +IIXHQZXERPMZEE-JMGQEQGJSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)CCCNC(=O)OC(C)(C)C)cc2)c[nH]c1=O chembl_34 7.0 [] [] [] fungi +PCDMPOSRUNPWSP-SFNZVOQESA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)cc2)c[nH]c1=O chembl_34 7.0 [] [] [] fungi +XHRBMCKGWKEBNY-XIEBNGEYSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)C/C=C/c3ccccc3)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AYNAPYFFKHANJV-LTNVOWRQSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)Cc3ccccc3)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IGDYOHCJRDAQBK-XBCQLVFOSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)c3ccccc3)cc2)c[nH]c1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OEUDFQFGDPRDLJ-DMUHRVGJSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)C3CCCC3)cc2)c[nH]c1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XLJAPLLWUQNLQU-LKSKZINWSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)C3CCC3)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BAQFUWJHZRVBFD-BZEAZVFBSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)C3CC3)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZYKQESRMEVGMFQ-HIYAZWCSSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)CC)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GCQUXTYQQUYMOS-BAAFBZMWSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OCC#N)cc2)cn(CC#N)c1=O chembl_34 6.0 fungi +MFVKWQLGQMARJT-GJRUCJCWSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OCC#N)cc2)c[nH]c1=O chembl_34 7.0 fungi +LUMNDBOTJAPWBS-GJRUCJCWSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(CC#N)c1=O chembl_34 7.0 fungi +QODLNNRSWKGFGO-NTMVJJLOSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(CC(N)=O)c1=O chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IJFGORNWUNJUMI-HPYAZCGVSA-N C=CCn1cc(-c2ccc(O)cc2)c(O)c(C(=O)[C@@H]2C=C(C)[C@H]3CC[C@H](C)C[C@@H]3[C@H]2/C=C/C)c1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UJDGHDAEORCFPO-HIYAZWCSSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(CC)c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LSPAZKFJMFZUJV-CDOIHLNUSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC)cc2)c[nH]c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BVXNEJSUEOYNIG-CDOIHLNUSA-N C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(O)cc2)cn(C)c1=O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ACVNPBPBFGAAQJ-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5OC)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XRFULFBCWJPQDN-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5C(F)(F)F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CCJRNFFKIBSVQS-WQFAKMAKSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FMGHAHWYQIMECX-KDVJIWFNSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MNTHMSMKBFHOPD-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(Cl)ccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PYHPYRVGHHVGEC-FYDYYVQNSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RLRPOYALSLJYQI-YDEDJSSYSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)ccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZGHRPETXZZLBMK-YROCEMFQSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZMYBZNHLXOYRKJ-AAWLLVPVSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5Cl)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OUNGBIHBBFPZKD-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZHEWFNDKFYBUDO-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZLRGYMRPZHZOB-AAWLLVPVSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DPKYAJVQQQPMFX-YTCJXQCFSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IFMUCNSOZPOWOR-FFKQEWEQSA-N COc1ccc2nccc(C(O)CC[C@@H]3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +USGHRRVFKSLEJT-WVBUVRCRSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 chembl_34, spark 7.0 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WSBCTTJHXIJTRK-LVYXRRIPSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(SC)ccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JXFGPTFQJNMHOU-YKKRIMAJSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(SC)c5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LPFCIRHMSUPABX-ASAYFREZSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5SC)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BKFPSRKQQPSRMK-ALKSUCKLSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(C#N)ccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 gram-positive +BXDGBLHLTQLQKX-AAWLLVPVSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)ccc(F)c5OC)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XRTQNYWTXVCCTQ-NVNQWMTLSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(OC)ccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KPHQBBCBNYTBJA-WQFAKMAKSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(C(F)(F)F)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VQYHTDATYUEUAC-YAWCOSQYSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YBUMEXWMOROAKM-BXFAMHEZSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccno5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BGFPIPZBVVNWFE-WOXHPACHSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ncc(C)o5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HUJMNEHLMLZMFW-LONASNIDSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NHZIRAVBTIDRDN-NBMXQJFYSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5C)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YQCNVQCKZMAIQM-YAWCOSQYSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5C(F)(F)F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 7.0 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HUXCHDMGBJNVQS-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(Br)ccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WEGDGZJWSDEEAX-NYYSUTQYSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5OC)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PFQIGMOLDIWUCD-AAWLLVPVSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5C(F)(F)F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JJKYQYSLEBRDKL-YAYUTSSISA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5OC)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UXKMNUBPXKANEG-ASAYFREZSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5OC)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSWBCUOXMGCTEH-YROCEMFQSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(Cl)cc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.5 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRVFSSSBZJTPBG-NAMUIADWSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(C#N)c5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 gram-positive +NAWSAVBFKCJGJM-LVYXRRIPSA-N COc1ccc(C2CC(N3CC[C@@H](CC[C@H](O)c4ccnc5ccc(OC)cc45)[C@@H](C(=O)O)C3)C2)c(F)c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AYKFOTMUATXILD-GJDJWMGOSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(OC)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VJGIDQVUUWBGRI-RFXABHEISA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)c(F)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AWESBRIHXSCJKS-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(Br)cc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PSJQBFPGJFGJKX-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(C(F)(F)F)cc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XGSWPEORLDVSOU-ALKSUCKLSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(C)ccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VMQWWHFCRDWYKY-HYFKYTBRSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cc(F)cc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ALVOMHQKGRTACF-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(Cl)cc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HOPUSIIUUHTCFR-YDEDJSSYSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)ccc(Cl)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VLYGAUXLBOKRFP-SGUQQXKUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(C(F)(F)F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YDWKTZYLLSKDRP-LVYXRRIPSA-N COc1ccc(F)c(C2CC(N3CC[C@@H](CC[C@H](O)c4ccnc5ccc(OC)cc45)[C@@H](C(=O)O)C3)C2)c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KKBDUEYRBSSRCI-ALKSUCKLSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5C)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VSLZNKFMVLGHTG-VGXUOWJOSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LRDCIKPTWYDXNP-NVNQWMTLSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccncn5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UPXWNYMZFXPNFH-IQOONVIGSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)c(OC)cc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MKCZIUZRIDIWGC-VIATWDCUSA-N COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)c(C#N)c5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 gram-positive +VSLZNKFMVLGHTG-RVUMWVDYSA-N COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KNGSADMORRGIPY-YPSMEVTNSA-N COc1ccc2nccc(C(O)CC[C@@H]3CCN(C[C@@H]4C[C@H]4c4ccccc4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KOMHLFKWLYKZGV-GVNXYXTPSA-N CC(CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1=C(O)C(Cc2ccc(O)cc2)=NC1=O chembl_34 5.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PTFXIKSSFZFPSE-NSAALAIOSA-N CC(CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO)C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O chembl_34 6.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RRXLQHPMLAUTMT-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(C(C)C)C(C)C)c3ccccc3n2)cc1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ROCJDAJZZGHXSJ-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccccc3n2)cc1 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BLMPACROGUYHJS-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3ccccc3n2)cc1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +VILOJJFTUVCXAO-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCCN(C)C)c3ccccc3n2)cc1.Cl chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QMXLKULOMWBWCP-CNHKJKLMSA-N Cc1cc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc(C)c1C chembl_34, spark 6.0 5.75 gram-positive +GUIZRPLKBQOBTL-REZTVBANSA-N COc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1OC chembl_34, spark 5.0 5.0 gram-positive +ZDPGCGBQMBLIMI-YAXRCOADSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(F)cc1F chembl_34, spark 4.5 4.0 gram-positive +JGKCFOMRPLFSNI-GIDUJCDVSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1[N+](=O)[O-] chembl_34, spark 5.0 5.0 gram-positive +SRARKPHXUNCKQJ-OMCISZLKSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1Cl chembl_34, spark 4.0 4.0 gram-positive +NBUQKNRNKWIWJI-BSIFEPCDSA-N CC[C@H](C)[C@H](NC(=O)CNC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)C(C)C chembl_34, spark 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJSXBQZTBYSCDD-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-c2cc(NC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)c1 chembl_34, spark 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NWOKWUPZIWJTKF-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c1 chembl_34, spark 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LLTCTTBEJWYBGX-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JWHPGOREBXZART-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc4ccccc4[nH]3)c2)c1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MLPOZINERCSPNE-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1 chembl_34, spark 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VIQVIAFKFRNZAX-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-c2cc(-c3ccccc3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)c1 chembl_34, spark 5.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +WPDUYPWDFYGTST-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-c2cc(NC(=O)c3ccc4ccccc4c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)c1 chembl_34, spark 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RDPRMSCRQQNPFJ-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-c2cc(NC(=O)Cc3c[nH]c4ccccc34)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)c1 chembl_34, spark 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HZVZWHAZEKRVEO-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-c2cc(NC(=O)c3ccccc3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)c1 chembl_34, spark 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JOHFZNREVLRYGA-FRKPEAEDSA-N COc1cccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)c1 chembl_34, spark 4.5 4.75 gram-negative +ATJOSZDPYMVVKH-GIDUJCDVSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1 chembl_34, spark 4.0 4.75 gram-negative +CMBCCHNYASNUFE-OMCISZLKSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cccc(Cl)c1 chembl_34, spark 4.0 4.75 gram-negative +WOAPPLLKVFMULN-OMCISZLKSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cccc(F)c1 chembl_34, spark 5.0 4.0 gram-positive +XAZUKIMYQBHKHX-CAOOACKPSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(N(C)C)cc1 chembl_34, spark 5.0 5.0 gram-positive +AZROPUVZROSGCB-FRKPEAEDSA-N Cc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1 chembl_34, spark 5.0 5.0 gram-positive +CNHWAWUCKQUSTP-GIDUJCDVSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 chembl_34, spark 4.5 5.0 gram-negative +YBELSFNINRGYGL-FRKPEAEDSA-N COc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1 chembl_34, spark 5.0 5.0 gram-positive +DOPNBPQNLSDFQB-OMCISZLKSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(Br)cc1 chembl_34, spark 5.0 5.0 gram-positive +BUIICYPUYIRDQU-FRKPEAEDSA-N COc1ccccc1/C=N/NC(=O)Cn1c([N+](=O)[O-])cnc1C chembl_34, spark 4.0 gram-negative +QBQGERVRPMBNDQ-OMCISZLKSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1cccc(Br)c1 chembl_34, spark 4.75 gram-negative +FODVJQOBUDDSHI-OMCISZLKSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(Cl)cc1 chembl_34, spark 4.0 gram-negative +MUYZTFSHXATDAY-GIDUJCDVSA-N Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(O)cc1 chembl_34, spark 4.0 gram-negative +LSZWFOIRUIMYKZ-UHFFFAOYSA-N C=Cc1ccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)cc1 chembl_34 5.0 4.5 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VEGQHSIULKWCSQ-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(Br)cc4)s3)nc2n1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +CEOIMHURNNYXGE-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4cccc(Cl)c4)s3)nc2n1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +XEBBBFYGXJGWGS-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4Cl)s3)nc2n1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +YERVZPBLUUEPJQ-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(F)c(F)c4)s3)nc2n1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +XOJOEDFMVXTMLA-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(F)cc4)s3)nc2n1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +NBMFOHWBDUQBJG-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4cccc(F)c4)s3)nc2n1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +GTHMGRGTKBJIAY-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4cccc(Br)c4)s3)nc2n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +OXEAHVLCZYNDPZ-UHFFFAOYSA-N Cc1ccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +OPNBQWOTIANVSR-UHFFFAOYSA-N Cc1cccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RCRDSRMUDGLNKC-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(F)cc4F)s3)nc2n1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +XHYAAXVZYUNWFE-UHFFFAOYSA-N Cc1ccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c([N+](=O)[O-])c1 chembl_34 5.0 5.5 gram-negative +SPBGIEBTEQNBDG-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4cccc([N+](=O)[O-])c4)s3)nc2n1 chembl_34 5.0 5.0 gram-positive +QDSCAZKRONGFBJ-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4F)s3)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NWGSMKDCXMBNRW-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4Br)s3)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QZSVUWSIYNPVEC-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VRMLFMYBTQJEBY-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4cc(F)cc(F)c4)s3)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RBNSEJNVJRZVTN-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(C)c([N+](=O)[O-])c4)s3)nc2n1 chembl_34 5.0 gram-negative +UGEUNXISLGGFQR-UHFFFAOYSA-N COc1cccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZCEYOMSCOFSJDP-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(Br)cc4F)s3)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JQABKHYMOWFNPR-UHFFFAOYSA-N Cc1cc(C)n2nc(SCc3nnc(SCc4c(F)cccc4F)s3)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NAAUCTMXPMHSCE-UHFFFAOYSA-N O=C1CSC(c2c(Cl)cccc2Cl)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +SNOJDAANBYTPRC-UHFFFAOYSA-N Cc1ccc(C2SCC(=O)N2CCN2CCCCC2)cc1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +IYTGDTQBCGMVBH-UHFFFAOYSA-N COc1ccccc1C1SCC(=O)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +YJWLLMVETFPTCF-UHFFFAOYSA-N O=C1CSC(c2ccc(O)cc2)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +AXHYAPSQGFHFST-UHFFFAOYSA-N O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1CCN1CCCCC1 chembl_34 4.0 fungi +VHMIPAOLLNCIHD-UHFFFAOYSA-N O=C1CSC(c2ccccc2[N+](=O)[O-])N1CCN1CCCCC1 chembl_34 4.5 fungi +NSTHRLYHVLODBU-UHFFFAOYSA-N O=C1CSC(c2ccc(Cl)cc2)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ISXPGRXNMJPMHK-UHFFFAOYSA-N O=C1CSC(c2cccc(Cl)c2)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JSFFNSZXIABVHS-UHFFFAOYSA-N O=C1CSC(c2ccccc2Cl)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +XTZXUYTXFQFHPB-UHFFFAOYSA-N O=C1CSC(c2ccc(F)cc2)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +FGPNHECIWNOVPM-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2CCN2CCCCC2)cc1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +YFZOTHMHFONNAU-UHFFFAOYSA-N COc1cccc(C2SCC(=O)N2CCN2CCCCC2)c1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +LLEMNSSTIAAZTJ-UHFFFAOYSA-N O=C1CSC(c2cccc(O)c2)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +PTTQZFIDRHTRRS-UHFFFAOYSA-N O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CCN1CCCCC1 chembl_34 4.0 fungi +NKHUSNNOPDBRIE-UHFFFAOYSA-N O=C1CSC(c2cccc(F)c2)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +FGWXEXUSDQKKKR-UHFFFAOYSA-N O=C1CSC(c2ccccc2F)N1CCN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ALCOAOUOSJHXHJ-JCGYMSOYSA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YBRQAUPPTOPQAE-RWILBSICSA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Cholestane steroids', 'Polyamines', 'Steroidal alkaloids'] ['Steroids', 'Ornithine alkaloids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +BTQYGTRGZLSCMH-GMEVOBQHSA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.Cl chembl_34 4.5 5.5 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-negative +JMNXSNUXDHHTKQ-VLHVCALYSA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.CC(O)C(=O)O chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LTUZIZLZTRSNRI-UHFFFAOYSA-N O=C(O)CNC(=O)c1ccc(NC(=S)NNS(=O)(=O)c2ccccc2)cc1 chembl_34, spark 5.5 5.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +YMUXSHOQQJRFIJ-OCEACIFDSA-N Nc1n[nH]c(NC(=S)Nc2ccc(C(=O)NCC(=O)O)cc2)c1/N=N/c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +QATWKKWEIIKHDL-UHFFFAOYSA-N O=C(O)CNC(=O)c1ccc(NC(=S)Nc2ccc(NC(=S)Nc3ccc(C(=O)NCC(=O)O)cc3)cc2)cc1 chembl_34, spark 4.5 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +DLEPMIZOMCBTFW-UHFFFAOYSA-N O=C(O)CNC(=O)c1ccc(NC(=S)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1 chembl_34, spark 4.5 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OQBZXKRZZYSNEF-UHFFFAOYSA-N O=C(O)CNC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 chembl_34, spark 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +APQYAVWITMRQJU-UHFFFAOYSA-N O=C(O)CNC(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UEYRCAYMQZZOIN-UHFFFAOYSA-N O=C(O)CNC(=O)c1ccc(NC(=S)Nc2cccc(Br)c2)cc1 chembl_34, spark 5.5 5.0 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +TVGOCAQWTWDXNJ-UHFFFAOYSA-N N#Cc1sc2ncnc(NCc3ccccc3)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UFPLENKHYKHHHQ-UHFFFAOYSA-N N#Cc1sc2ncnc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XLUUNCKDRKIJHO-UHFFFAOYSA-N N#Cc1sc2ncnc(N3CCN(c4cccc(Cl)c4Cl)CC3)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BCLIPNVOFIXSTK-UHFFFAOYSA-N CCOC(=O)N1CCN(c2ncnc3sc(C#N)c(-c4ccc(Cl)cc4)c23)CC1 chembl_34, spark 4.0 4.0 3.0 gram-positive +IKHKDJHKIYGYER-UHFFFAOYSA-N N#Cc1sc2ncnc(Cl)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KYOFCVSYKHBWST-UHFFFAOYSA-N N#Cc1sc2ncnc(N3CCNCC3)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZAQQKHVPPKZXJH-UHFFFAOYSA-N N#Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZIWSBOWQBMJRST-UHFFFAOYSA-N CCN(CC)c1ncnc2sc(C#N)c(-c3ccc(Cl)cc3)c12 chembl_34, spark 4.0 4.0 3.0 gram-positive +RXDXLRGHPWHKEF-UHFFFAOYSA-N N#Cc1sc2ncnc(Nc3cccc(Cl)c3)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AYICYWDMKPRXRT-UHFFFAOYSA-N NC(=O)c1sc2nc[nH]c(=O)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +JHXUPDHTEVQSQN-UHFFFAOYSA-N N#Cc1sc2ncnc(Nc3ccccc3Cl)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YIUPNEQXZHUTCN-UHFFFAOYSA-N N#Cc1sc2ncnc(N3CCN(c4nsc5ccccc45)CC3)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZACCWEYLIIVQQJ-UHFFFAOYSA-N N#Cc1sc2nc[nH]c(=O)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NZTHYDINBWVYKJ-UHFFFAOYSA-N NC(=O)c1sc(N)c(C(N)=O)c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +NPJZFPNYTIYCHZ-UHFFFAOYSA-N N#Cc1sc2ncnc(N3CCCCC3)c2c1-c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SGIKLUAAMKEZMW-UHFFFAOYSA-N Cc1cccc(Nc2ncnc3sc(C#N)c(-c4ccc(Cl)cc4)c23)c1 chembl_34, spark 4.0 4.0 gram-positive +ZXNOFLMCRNEKIL-UHFFFAOYSA-N Cc1ccccc1Nc1ncnc2sc(C#N)c(-c3ccc(Cl)cc3)c12 chembl_34, spark 4.0 4.0 gram-positive +KZHGPDSVHSDCMX-UHFFFAOYSA-N COc1ccc2nc(N)sc2c1 chembl_34, spark 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +FMTUKWCESFPBNC-UHFFFAOYSA-N Nc1nc2ccc(OCCCCc3ccccc3)cc2s1 chembl_34, spark 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-positive +FTALBRSUTCGOEG-UHFFFAOYSA-N Nc1nc2ccc(OC(F)(F)F)cc2s1 chembl_34, spark 3.5 3.0 4.0 [] [] ['Alkaloids'] fungi +TWRDYQHTRDNJQR-UHFFFAOYSA-N Nc1nc2ccc(Oc3ccc(Cl)cc3)cc2s1 chembl_34, spark 3.0 3.0 5.0 [] [] [] fungi +KOYJWFGMEBETBU-UHFFFAOYSA-N CCOc1ccc2nc(N)sc2c1 chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +HQXRSOSNULROAG-UHFFFAOYSA-N Nc1nc2ccc(OCCCc3ccccc3)cc2s1 chembl_34, spark 3.5 3.0 5.0 [] [] [] fungi +CJLUXPZQUXVJNF-UHFFFAOYSA-N Nc1nc2ccc(F)cc2s1 chembl_34, spark 3.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DFYYJXSADJPXSM-UHFFFAOYSA-N Nc1nc2ccc(OCc3ccc(Cl)cc3)cc2s1 chembl_34, spark 4.0 3.0 5.0 [] [] ['Alkaloids'] fungi +WEDYEBJLWMPPOK-UHFFFAOYSA-N Nc1nc2ccc(C(F)(F)F)cc2s1 chembl_34, spark 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +IKKRADBWEQQFQZ-UHFFFAOYSA-N Nc1nc2ccc(COc3ccccc3)cc2s1 chembl_34, spark 4.0 3.0 4.5 [] [] ['Alkaloids'] fungi +VMNXKIDUTPOHPO-UHFFFAOYSA-N Nc1nc2ccc(Cl)cc2s1 chembl_34, spark 3.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AGCIBKULIKCGAH-UHFFFAOYSA-N Nc1nc2ccc(Oc3ccccc3)cc2s1 chembl_34, spark 3.0 4.0 [] [] ['Alkaloids'] fungi +XIERQMQSOJDUKZ-UHFFFAOYSA-N Nc1nc2ccc(OCCc3ccccc3)cc2s1 chembl_34, spark 4.0 3.0 5.0 [] [] [] fungi +DBWISUPGDHAXIT-UHFFFAOYSA-N Nc1nc2ccc(OCc3ccccc3)cc2s1 chembl_34, spark 3.0 5.0 [] [] ['Alkaloids'] fungi +UOFMBLHTBSPXMI-RQZCQDPDSA-N Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)[n+]([O-])cn1C1CCCCC1 chembl_34 5.0 5.0 gram-positive +RDULMDQEEDQVOS-LFYBBSHMSA-N Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)[n+]([O-])cn1C chembl_34 4.0 5.0 gram-negative +VBGLVAIGPHDIKP-GIJQJNRQSA-N Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)[n+]([O-])cn1Cc1ccccc1 chembl_34 5.0 5.0 gram-positive +BPZOKZNEIMNZDY-JLLNUNJDSA-N CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)CCN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 chembl_34, spark 4.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CAMICFWHROURMQ-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CC=C(c3ccc(F)cc3)CC2)c1O chembl_34 5.0 [] [] [] fungi +RDKGZLRTHSBHLT-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CC=C(c3ccc(Cl)cc3)CC2)c1O chembl_34 5.0 [] [] [] fungi +IQYYXXLHORDKLZ-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CC=C(c3ccccc3)CC2)c1O chembl_34 5.0 [] [] [] fungi +BXNCDQJZIMAWRQ-UHFFFAOYSA-N N#CC1(c2ccccc2)CCN(Cc2oc(CCl)cc(=O)c2O)CC1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UGIIUFHDPOFXEX-UHFFFAOYSA-N O=C(OCc1ccccc1)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +SFMKJMJUHPQYSO-UHFFFAOYSA-N CCOC(=O)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +VAWWGNMWANMYSN-UHFFFAOYSA-N O=C(C1CCCCC1)N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +HBGPTFCIXYOUQV-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(CC3CCCCC3)CC2)c1O chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +UCRLEVFOWMJOHQ-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(Cc3c(Cl)cccc3Cl)CC2)c1O chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +MGAYIPJBVFEKQD-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1O chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +GPBZQQRBHHEYPX-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +QITJLVAZJABFBJ-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(Cc3cc(F)ccc3F)CC2)c1O chembl_34 5.0 [] [] [] fungi +CNZSFXIZNFEZQE-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O chembl_34 5.0 5.0 5.0 5.0 [] [] [] fungi +WKLWSOOGSBSTFW-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1O chembl_34 5.0 [] [] [] fungi +WHBSYZZURFEYJD-UHFFFAOYSA-N Cc1cccc(CN2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1 chembl_34 5.0 [] [] [] fungi +AOTNYCLICLHEFL-UHFFFAOYSA-N Cc1ccccc1CN1CCN(Cc2oc(CCl)cc(=O)c2O)CC1 chembl_34 4.5 [] [] [] fungi +PEUBMCZLKYWXLW-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(Cc3ccccc3)CC2)c1O chembl_34 4.5 [] [] [] fungi +SQKIDGINJQMSFR-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(C3CCCCC3)CC2)c1O chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +BZYCTIXQSMFVRM-UHFFFAOYSA-N CC(=O)c1ccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)cc1 chembl_34 5.0 [] [] ['Polyketides'] fungi +WHVMWBIKRGUDSE-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1O chembl_34 4.5 fungi +DSBSXWLYJZSZFB-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3ccc(I)cc3)CC2)c1O chembl_34 5.0 [] [] ['Polyketides'] fungi +DFICXGRKXBBKTA-UHFFFAOYSA-N Cc1cccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1C chembl_34 5.0 [] [] [] fungi +REARESFNSKZBNG-UHFFFAOYSA-N Cc1ccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)cc1 chembl_34 5.0 [] [] [] fungi +NARTYFAMLITIGN-UHFFFAOYSA-N Cc1ccccc1N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1 chembl_34 5.0 [] [] [] fungi +VCAARCPXUJWVIU-UHFFFAOYSA-N O=c1cc(CCl)oc(CN2CCN(c3ccccc3)CC2)c1O chembl_34 5.0 5.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +MZSJMBUEKNPGKA-UHFFFAOYSA-N CCCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C chembl_34 6.0 [] [] [] acid-fast +DJRXZTPBXKMXJQ-UHFFFAOYSA-N CCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C chembl_34 4.0 6.0 [] [] [] acid-fast +JWRUCAWPBUBNQH-UHFFFAOYSA-N O=C(Nc1nnc(C2CCC2)o1)NC1C2CC3CC(C2)CC1C3 chembl_34 4.0 4.0 6.0 [] [] [] acid-fast +PABDFSBOTCYGMU-UHFFFAOYSA-N O=C(Nc1nnc(C2CC2)o1)NC1C2CC3CC(C2)CC1C3 chembl_34 4.0 4.0 6.0 [] [] [] acid-fast +GYRPEMAUAOASTR-UHFFFAOYSA-N CC(C)c1nnc(NC(=O)NC2C3CC4CC(C3)CC2C4)o1 chembl_34 4.0 6.0 [] [] [] acid-fast +BZWAQJJUJUGDCR-UHFFFAOYSA-N Cc1csc(NC(=O)NC2C3CC4CC(C3)CC2C4)n1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] acid-fast +FVFRTHVGLHJWBT-UHFFFAOYSA-N Cc1cc(NC(=O)NC2C3CC4CC(C3)CC2C4)no1 chembl_34 5.0 [] [] [] acid-fast +TWENLQAITOETCW-UHFFFAOYSA-N CC(C)(C)c1cc(NC(=O)NC2C3CC4CC(C3)CC2C4)no1 chembl_34 4.5 7.0 [] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +HDLORCWTSSWFJF-UHFFFAOYSA-N O=C(Nc1ncco1)NC1C2CC3CC(C2)CC1C3 chembl_34 4.0 5.0 5.0 [] [] [] gram-negative +JLJQBOLRFHSCAN-UHFFFAOYSA-N Cn1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cn1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BUYVCAFQTNKBIY-UHFFFAOYSA-N CCCn1nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C chembl_34 6.0 [] [] [] acid-fast +LDLKXIJEZCGQCE-UHFFFAOYSA-N CCn1nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C chembl_34 5.0 [] [] [] acid-fast +WSAMRZBXLGSLBA-UHFFFAOYSA-N CCn1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)n1 chembl_34 4.0 5.0 [] [] [] acid-fast +KHVOWDVVVDBYMB-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 4.0 [] [] [] gram-positive +OAZNDTCDOXCBCH-UHFFFAOYSA-N O=C(Nc1nnc(C2CCC2)o1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 5.0 [] [] [] acid-fast +LBLNUWXTOODCFJ-UHFFFAOYSA-N O=C(Nc1nnc(C2CC2)o1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 5.0 [] [] [] acid-fast +OSDZNESIEIWHIO-UHFFFAOYSA-N CC(C)c1nnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)o1 chembl_34 6.0 [] [] [] acid-fast +KFKMUKYFTZWIAM-UHFFFAOYSA-N Cc1nnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)o1 chembl_34 5.0 [] [] [] acid-fast +OACGUYXGEUAYHU-UHFFFAOYSA-N O=C(Nc1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 6.0 [] [] [] acid-fast +QDNCTWGSGILVRL-UHFFFAOYSA-N Cc1cnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)s1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] acid-fast +GZINVYLOJRBPTG-UHFFFAOYSA-N Cc1csc(NC(=O)NC23CC4CC(CC(C4)C2)C3)n1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] acid-fast +CEPVJDPYPKTWKB-UHFFFAOYSA-N O=C(Nc1nccs1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 6.0 [] [] ['Alkaloids'] acid-fast +GIQFCKYJCIWEPI-UHFFFAOYSA-N Cc1noc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1C chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +MSYAQEKEYOPTSI-UHFFFAOYSA-N Cc1noc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1C#N chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +XDWYNXBHJHLILV-UHFFFAOYSA-N Cc1noc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1Cl chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +UDTBTAROQFRJDB-UHFFFAOYSA-N O=C(Nc1cc(C(F)(F)F)no1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +LHNVOVGZNJPCTA-UHFFFAOYSA-N Cc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)on1 chembl_34 4.0 4.0 5.0 [] [] [] acid-fast +QTPMYQMWPIFNGE-UHFFFAOYSA-N Cc1onc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1Br chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +SKLZLTPLTYBYAQ-UHFFFAOYSA-N CC(C)(C)c1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)no1 chembl_34 4.0 4.0 6.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +YDLJDOSGSKRRNU-UHFFFAOYSA-N Cc1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)no1 chembl_34 4.0 5.0 [] [] [] acid-fast +YZQDEGAQXYXRFM-UHFFFAOYSA-N O=C(Nc1ccon1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +GABMQXIVCDJHSC-UHFFFAOYSA-N O=C(Nc1ncco1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +QTRZLDFNADTCEA-UHFFFAOYSA-N O=C(Nc1nccnn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VTQOQFJPNOJBQB-UHFFFAOYSA-N O=C(Nc1ncncn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +ASDPKGVXTPRBSD-UHFFFAOYSA-N O=C(Nc1ccncn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +LJCFCSICFYRAGA-UHFFFAOYSA-N O=C(Nc1ncccn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VTBDGQPAIXXRDF-UHFFFAOYSA-N O=C(Nc1ccccn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZSCPKWBJJLNNLZ-UHFFFAOYSA-N O=C(Nc1cccnc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RGVVIXABNNFFBD-UHFFFAOYSA-N O=C(Nc1ccncc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IKUBVDMXSRATRQ-UHFFFAOYSA-N Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1 chembl_34 4.0 4.0 5.0 [] [] [] acid-fast +GMZIYNHFQDOVEB-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1C chembl_34 5.0 [] [] [] acid-fast +QXWOEUMASWNXPT-UHFFFAOYSA-N Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)no1 chembl_34 4.0 5.0 [] [] [] acid-fast +REQFSDHIYQCSGL-UHFFFAOYSA-N COc1ccc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)nn1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +BRZUEBQCXAPWAC-UHFFFAOYSA-N O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +CSJCTYNZBGCPCU-UHFFFAOYSA-N COC(=O)C1=C(C(=O)OC)N(c2nc3ccc(OC)cc3s2)CN(c2nc3ccc(OC)cc3s2)C1 chembl_34 4.5 4.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KERHLDZSBGWSQQ-UHFFFAOYSA-N COC(=O)C1=C(C(=O)OC)N(c2ccccn2)CN(c2ccccn2)C1 chembl_34 4.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MHEVULXOSVFUGS-UHFFFAOYSA-N COC(=O)C1=C(C(=O)OC)N(c2cccc([N+](=O)[O-])c2)CN(c2cccc([N+](=O)[O-])c2)C1 chembl_34 4.0 4.0 4.0 fungi +CSCKZGRZEOQISF-UHFFFAOYSA-N COC(=O)C1=C(C(=O)OC)N(c2ccc(O)cc2)CN(c2ccc(O)cc2)C1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CVJKYAHEPOOFMI-UHFFFAOYSA-N COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2)C1 chembl_34 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FOAAVDIOVZZVMO-UHFFFAOYSA-N COC(=O)C1=C(C(=O)OC)N(c2ccccc2)CN(c2ccccc2)C1 chembl_34 4.5 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GPDVVNRQPSBFLQ-UHFFFAOYSA-N CCOC(=O)C1=C(C(=O)OCC)N(c2nc3ccc(OC)cc3s2)CN(c2nc3ccc(OC)cc3s2)C1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +DGIDXGRAKRFOKA-UHFFFAOYSA-N CCOC(=O)C1=C(C(=O)OCC)N(c2ccccn2)CN(c2ccccn2)C1 chembl_34 4.5 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SSLGHLQZAHVVBX-UHFFFAOYSA-N CCOC(=O)C1=C(C(=O)OCC)N(c2cccc([N+](=O)[O-])c2)CN(c2cccc([N+](=O)[O-])c2)C1 chembl_34 4.0 4.0 4.0 fungi +GGBWEFZQHJLMOF-UHFFFAOYSA-N CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(O)cc2)CN(c2ccc(O)cc2)C1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XFSJCXQAIABPHF-UHFFFAOYSA-N CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2)C1 chembl_34 4.5 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NROHKQXGAWAUKP-UHFFFAOYSA-N CCOC(=O)C1=C(C(=O)OCC)N(c2ccccc2)CN(c2ccccc2)C1 chembl_34 4.5 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WJCNZQLZVWNLKY-UHFFFAOYSA-N c1ccc2[nH]c(-c3cscn3)nc2c1 chembl_34 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DXYYSGDWQCSKKO-UHFFFAOYSA-N Cc1nc2ccccc2s1 chembl_34 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XPDBNOKCSYBVMY-UHFFFAOYSA-N Cc1sc2ccccc2[n+]1CCCCS(=O)(=O)[O-] chembl_34 3.0 fungi +XSEOLEIVLCYZQR-UHFFFAOYSA-N Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-] chembl_34 3.0 fungi +OJQNMYBWPLSWJX-UHFFFAOYSA-M Cc1sc2ccccc2[n+]1Cc1ccccc1.[Br-] chembl_34 3.0 fungi +CGSHTSFJIIELLZ-UHFFFAOYSA-M CCCCCCCCCC[n+]1c(C)sc2ccccc21.[Br-] chembl_34 5.0 fungi +FJYFMTYBKZNNCD-UHFFFAOYSA-M CCCCCCCCC[n+]1c(C)sc2ccccc21.[Br-] chembl_34 5.0 fungi +BRBVYKGUNDLDGP-UHFFFAOYSA-M CCCCCCCC[n+]1c(C)sc2ccccc21.[Br-] chembl_34 4.0 fungi +AIEIGFYBZHAOMI-UHFFFAOYSA-M CCCCCCC[n+]1c(C)sc2ccccc21.[Br-] chembl_34 4.0 fungi +LTYQVYNMYLLRFG-UHFFFAOYSA-M CCCCCC[n+]1c(C)sc2ccccc21.[Br-] chembl_34 4.0 fungi +VYMVLJSMPHHYFG-UHFFFAOYSA-M CCCCC[n+]1c(C)sc2ccccc21.[Br-] chembl_34 4.0 fungi +ZCUNCKIJOSGLJV-UHFFFAOYSA-M CCCC[n+]1c(C)sc2ccccc21.[Br-] chembl_34 4.0 fungi +UGRAXKCTCJHEGH-UHFFFAOYSA-M CCC[n+]1c(C)sc2ccccc21.[I-] chembl_34 4.0 fungi +HWFCSPDBFXYFKY-UHFFFAOYSA-M CC[n+]1c(C)sc2ccccc21.[I-] chembl_34 3.0 fungi +VZRIFNLQJXPRJI-UHFFFAOYSA-M Cc1sc2ccccc2[n+]1C.[I-] chembl_34 3.0 fungi +FLHJIAFUWHPJRT-UHFFFAOYSA-N CC1=Nc2ccccc2C1(C)C chembl_34 3.0 [] [] [] fungi +XTNXDHCAMPMVRG-UHFFFAOYSA-N CC1=[N+](CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C chembl_34 3.0 fungi +SWJIXAVSSKFOEY-UHFFFAOYSA-N CC1=[N+](CCCS(=O)(=O)[O-])c2ccccc2C1(C)C chembl_34 3.0 fungi +SPNKEZPNVIOVTQ-UHFFFAOYSA-M CC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C.[Br-] chembl_34 3.0 fungi +UZUUOGMDSQIQBM-UHFFFAOYSA-M CCCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-] chembl_34 5.0 fungi +IPNKPZQXNCFHBO-UHFFFAOYSA-M CCCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-] chembl_34 5.0 fungi +MBWGRQOOHLKDQN-UHFFFAOYSA-M CCCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-] chembl_34 4.0 fungi +FPXKSNPKYONVSS-UHFFFAOYSA-M CCCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-] chembl_34 4.0 fungi +ALNGJUVEOALCKZ-UHFFFAOYSA-M CCCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-] chembl_34 4.0 fungi +BGXBTCCQNWHZSJ-UHFFFAOYSA-M CCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-] chembl_34 4.0 fungi +IRFPZGGBKVIINP-UHFFFAOYSA-M CCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-] chembl_34 4.0 fungi +MLAILDKCWXHXQA-UHFFFAOYSA-M CCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-] chembl_34 4.0 fungi +WHXDRZOCHPMFIX-UHFFFAOYSA-M CC[N+]1=C(C)C(C)(C)c2ccccc21.[I-] chembl_34 3.0 fungi +HCYIOKVZAATOEW-UHFFFAOYSA-M CC1=[N+](C)c2ccccc2C1(C)C.[I-] chembl_34 3.0 fungi +ZATCPAAYQTYAFJ-OETALOSZSA-N CCCCCCCCCCCCCCCCSC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MVQGTFNMXHBZSF-JDXXBXQJSA-N CCCCCCSC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CSCCCCCC)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +XKOYXHOFYHWCLW-VRVYIVGESA-N CCCCCCCSC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CSCCCCCCC)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +BDXPTNYLEWFEDS-OETALOSZSA-N CCCCCCCCSC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CSCCCCCCCC)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +HKYOBKCVRKACNB-PMERELPUSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccccc5C)n(-c5ccc(F)cc5)c4C)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QNWMVTVJCCIMFY-HKBQPEDESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C(C)C)cc5)n(-c5ccc(F)cc5F)c4C)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZNBGMORGBNPPMG-NDEPHWFRSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5cccc(Cl)c5)n(-c5ccccc5F)c4C)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GWFGVZWQCNQKHY-SANMLTNESA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5F)n(-c5cc(F)ccc5Br)c4C)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VAJUIIHUKGWOJB-BHVANESWSA-N Cc1cccc(-c2cn(C[C@H]3CN(c4ccc(N5CCN(Cc6cc(-c7ccccc7C)n(-c7ccc(F)cc7)c6C)CC5)c(F)c4)C(=O)O3)nn2)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LKOUEAPPCDVRLN-UMSFTDKQSA-N Cc1ccc(-c2cc(CN3CCN(c4ccc(N5C[C@H](Cn6cc(-c7ccccc7)nn6)OC5=O)cc4F)CC3)c(C)n2-c2ccc(Cl)c(Cl)c2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +FTWBYAZPDFDNPB-HKBQPEDESA-N Cc1ccccc1-c1cc(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)c(C)n1-c1ccc(F)c(F)c1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GGEJLTWTGNPFFA-HKBQPEDESA-N Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(F)cc2F)n1-c1ccc(F)cc1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PNYXYOCRLJKHBD-HKBQPEDESA-N Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(Cl)c(F)c2)n1-c1ccc(OC(F)(F)F)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GLFLZJSMEKIHPD-YTTGMZPUSA-N Cc1ccc(-c2cc(CN3CCN(c4ccc(N5C[C@H](Cn6cc(-c7ccccn7)nn6)OC5=O)cc4F)CC3)c(C)n2-c2ccc(Cl)c(Cl)c2)cc1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WAAUCDPRJLOMFH-XIFFEERXSA-N Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccc6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(Cl)c(F)c2)n1-c1ccc(OC(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XTYNTZGDHOHWLR-XIFFEERXSA-N Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccc6)nn5)OC4=O)cc3F)CC2)cc(-c2cccc(Cl)c2)n1-c1ccccc1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SERLRJCABDOLJL-PMERELPUSA-N Cc1ccccc1-c1cc(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)c(C)n1-c1ccc(F)c(F)c1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JYQFTMLFIBFRTD-YTTGMZPUSA-N Cc1ccccc1-c1cc(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)c(C)n1-c1ccc(F)cc1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CRIWRKJJCGNXQP-PMERELPUSA-N Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(F)cc2F)n1-c1ccc(F)cc1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IOANVWASYLHJSU-XIFFEERXSA-N Cc1c(CN2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1F chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HYSKMEBNZDYNQL-MNQSQUENSA-N O=C(/C=C/c1ccccc1)NC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cn5cccnc5n4)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZGMZRPMSIHICQF-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(Cl)Cl)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTLAMOAAUUSCST-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FTMKTNHRDXJCLC-CXAGYDPISA-N CCCC[C@H](CC(=O)NO)C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LOTNFGBLSNJIAH-UHFFFAOYSA-N Fc1ccccc1N(CCCCn1c2ccccc2c2ccccc21)Cc1nc2ccccc2[nH]1 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CBCLBHPBEQKMKH-UHFFFAOYSA-N CC(=O)c1cc2ccc(OCc3ccc(CN(Cc4nc5ccccc5[nH]4)c4ccc(C)cc4)cc3)cc2oc1=O chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XJTPUSNFYDOYMM-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCCN(Cc3nc4ccccc4[nH]3)c3ccc(F)cc3)ccc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UMZWWIRCTNTUIK-UHFFFAOYSA-N Cl.Cl.Fc1ccc(CN(Cc2nc3ccccc3[nH]2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MJOCSPPZEXRPFQ-UHFFFAOYSA-N CCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1.Cl.Cl chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FUZNCAHYCKPQCQ-UHFFFAOYSA-N FC(F)(F)c1cc(N(Cc2nc3ccccc3[nH]2)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DTFSYLFCYFEPPW-UHFFFAOYSA-N Fc1ccc(CN(Cc2nc3ccccc3[nH]2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(F)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OTXUREMKFVULHY-UHFFFAOYSA-N Fc1ccc(CN(Cc2nc3ccccc3[nH]2)c2ccc(Cl)cc2Cl)c(F)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CZOJBTXOCGLJRM-UHFFFAOYSA-N Fc1ccc(N(Cc2nc3ccccc3[nH]2)Cc2ccc(Cl)cc2Cl)c(F)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CQMSIEMYKBRRDX-UHFFFAOYSA-N Cc1ccc(N(Cc2ccc(Cl)c(Cl)c2)Cc2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DTFGECXDWGDLLV-UHFFFAOYSA-N Cc1ccc(N(Cc2nc3ccccc3[nH]2)Cc2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DSXOZEISCHQKLX-UHFFFAOYSA-N Cc1ccc(N(Cc2nc3ccccc3[nH]2)Cc2ccc(F)cc2F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FIKHWZYFIDUZRG-UHFFFAOYSA-N Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)Cc2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 fungi +PULQSENKILMCBM-UHFFFAOYSA-N Cc1ccc(N(Cc2ccc(Cl)cc2)Cc2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KNGVHXXICDIHLL-UHFFFAOYSA-N Cc1ccc(N(Cc2cccc(Cl)c2)Cc2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OZOBIMHXHYDJDF-UHFFFAOYSA-N Cc1ccc(N(Cc2nc3ccccc3[nH]2)Cc2ccccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NMLMUTGJPYOIRV-UHFFFAOYSA-N Fc1ccc(N(Cc2nc3ccccc3[nH]2)Cc2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KEPYWPCPEOZVTR-UHFFFAOYSA-N FC(F)(F)c1cccc(N(Cc2nc3ccccc3[nH]2)Cc2ccc(Cl)cc2Cl)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +JPPDFNPVWNFTPY-UHFFFAOYSA-N Fc1ccccc1N(Cc1ccc(Cl)c(Cl)c1)Cc1nc2ccccc2[nH]1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OWFSFBFNJDRFBO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KELCQTYJEGNJNT-UHFFFAOYSA-N CCCCCCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MKNYEYIQSOGTEP-UHFFFAOYSA-N CCCCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GBVZZFPKNLLERI-UHFFFAOYSA-N CCCCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZUSAYMZXMYWSPI-UHFFFAOYSA-N CCCCCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GDHZWJTTXNOETQ-UHFFFAOYSA-N CCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VMAVKZJVSNFDTR-UHFFFAOYSA-N FC(F)(F)c1cc(NCc2nc3ccccc3[nH]2)cc(C(F)(F)F)c1 chembl_34 5.0 6.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PODNPDRZVMMJIW-UHFFFAOYSA-N Clc1ccc(NCc2nc3ccccc3[nH]2)c(Cl)c1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BMYFUKREXPKPOX-UHFFFAOYSA-N Fc1ccc(NCc2nc3ccccc3[nH]2)c(F)c1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RGIURWVHEBGSMG-UHFFFAOYSA-N Cc1ccc(NCc2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QHMLCJJEPMHNRI-UHFFFAOYSA-N Ic1ccc(NCc2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YYVYLJWNGGTNJK-UHFFFAOYSA-N Clc1ccc(NCc2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WRVUICYHHFPLKH-UHFFFAOYSA-N Fc1ccc(NCc2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NWHWEHWQGADCCR-UHFFFAOYSA-N FC(F)(F)c1cccc(NCc2nc3ccccc3[nH]2)c1 chembl_34 5.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HLFFZHTVMFKPPB-UHFFFAOYSA-N Fc1ccccc1NCc1nc2ccccc2[nH]1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XTLUPOPQHILTID-UHFFFAOYSA-N O=C(CCn1nc2sc3ccccc3n2c1=S)N(C(=O)NC1CCCCC1)C1CCCCC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AZYDVDQLWCLFCA-UHFFFAOYSA-N O=C(O)CCn1nc2sc3ccccc3n2c1=S chembl_34 3.5 [] [] ['Alkaloids'] fungi +IFENMUJWNSICEG-NSHDSACASA-N COC(=O)[C@H](CCSC)NC(=O)CCn1nc2sc3ccccc3n2c1=S chembl_34 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +QQJKHHPLZLBNQZ-UHFFFAOYSA-N NNC(=O)CCn1nc2sc3ccccc3n2c1=S chembl_34 3.0 [] [] ['Alkaloids'] fungi +UWZVRKGKVARPEX-UHFFFAOYSA-N COC(=O)CCn1nc2sc3ccccc3n2c1=S chembl_34 3.5 [] [] ['Alkaloids'] fungi +REHAOTQMIURNSO-UHFFFAOYSA-N O=C(CCSc1nnc2sc3ccccc3n12)N(C(=O)NC1CCCCC1)C1CCCCC1 chembl_34 3.5 [] [] ['Alkaloids'] fungi +NLHJMDRXDNFURY-NSHDSACASA-N COC(=O)[C@H](CCSC)NC(=O)CCSc1nnc2sc3ccccc3n12 chembl_34 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +SHBILBIKDTZGNX-UHFFFAOYSA-N O=C(O)CCSc1nnc2sc3ccccc3n12 chembl_34 3.5 [] [] ['Alkaloids'] fungi +RHZSBPHBBWRMLY-UHFFFAOYSA-N O=C(CSc1nnc2sc3ccccc3n12)N(C(=O)NC1CCCCC1)C1CCCCC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MUVXARAVEKKEGB-UHFFFAOYSA-N COC(=O)CCNC(=O)CSc1nnc2sc3ccccc3n12 chembl_34 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NISHFCFWUAXKDX-NSHDSACASA-N COC(=O)[C@H](CC(C)C)NC(=O)CSc1nnc2sc3ccccc3n12 chembl_34 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +AMKUWXUJDSCRMX-UHFFFAOYSA-N COC(=O)CNC(=O)CSc1nnc2sc3ccccc3n12 chembl_34 3.0 [] [] ['Alkaloids'] fungi +BGRVGKBXGWKAGZ-UHFFFAOYSA-N COC(=O)C(NC(=O)CSc1nnc2sc3ccccc3n12)C(C)O chembl_34 3.0 [] [] ['Alkaloids'] fungi +CAMJRHKMLGLPHI-AWEZNQCLSA-N COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CSc1nnc2sc3ccccc3n12 chembl_34 3.5 [] [] ['Alkaloids'] fungi +YZYWJYWUXFXPCF-JTQLQIEISA-N COC(=O)[C@H](CCSC)NC(=O)CSc1nnc2sc3ccccc3n12 chembl_34 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +TWHOAMHKGIWPPK-UHFFFAOYSA-N O=C(O)CSc1nnc2sc3ccccc3n12 chembl_34 3.5 [] [] ['Alkaloids'] fungi +AWWCFTZSLXPFLD-UHFFFAOYSA-N NNC(=O)CSc1nnc2sc3ccccc3n12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YRGFWTGCUMWCHK-UHFFFAOYSA-N CCOC(=O)CSc1nnc2sc3ccccc3n12 chembl_34 3.0 [] [] ['Alkaloids'] fungi +QTXZICUYCJDYLP-UHFFFAOYSA-N Sc1nnc2sc3ccccc3n12 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YXIWHUQXZSMYRE-UHFFFAOYSA-N Sc1nc2ccccc2s1 chembl_34 3.5 [] [] [] fungi +QNAJGRGDMCTDMU-UHFFFAOYSA-N Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IDUBUEXIAMWARH-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1cccc(Br)c1 chembl_34 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PDYNYWNQALHFBR-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccc(OC)cc1 chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AGLAETCQUVLPGV-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1cccc(F)c1 chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JDDWEQNBFYFVOJ-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1F chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WTFJLYQKYDJHHN-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1Br chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IVFPOLVYGMGRKB-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1Cl chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IQFCWDUVQCSBGP-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1cccc(OC)c1 chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ATSRRQZRLDRNPV-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1cccc(Br)c1)C2c1ccccc1 chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SRTQKRLCDPVLIB-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccc(Br)cc1)C2c1ccccc1 chembl_34 3.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QUINPCPOJZALTK-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccc(Br)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DAJBYLUBGUBPJS-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccc([N+](=O)[O-])cc1 chembl_34 3.0 3.0 gram-positive +LJFJLKGIGRLQPI-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccc(C#N)cc1 chembl_34 4.0 4.0 gram-positive +NNPDLFWNUDMXGC-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccc(F)cc1 chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VOXVAMKRKWNIEZ-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccc(Cl)cc1 chembl_34 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QKJALJUDOLOGJB-UHFFFAOYSA-N CCC12C=CC(O1)C(C(=O)c1ccccc1)C2c1ccccc1 chembl_34 3.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MNTJKNWRCITJMY-JCBJYGFASA-N CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@]4(O)/C(C=O)=C\C[C@H]32)O1 chembl_34 5.0 4.0 5.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +QVYLQHIBQKWGCV-UHFFFAOYSA-N Cc1cc(C)n2nc(N3CCCCC3)c(C#N)c2n1 chembl_34 2.0 2.0 gram-positive +WGFFXBLCXQTATG-UHFFFAOYSA-N CSc1c(C#N)c(N)nc2c(C#N)c(N3CCCCC3)nn12 chembl_34 2.0 2.0 gram-positive +RQDSNKYYHIZWJX-UHFFFAOYSA-N N#Cc1c(N2CCCC2)n[nH]c1N chembl_34 2.0 2.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GBLMKEBHZNMGPD-UHFFFAOYSA-N N#Cc1c(N2CCOCC2)n[nH]c1N chembl_34 2.0 2.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WBHYLYLQJRUUQO-UHFFFAOYSA-N N#Cc1c(N2CCCCC2)n[nH]c1N chembl_34 2.0 2.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QSBPVJYFEMXRQX-UHFFFAOYSA-N N#Cc1nnc2c(C#N)c(N3CCCCC3)nn2c1N chembl_34 2.0 2.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GOUSLUHPICYWIP-UHFFFAOYSA-N Cc1cc(O)n2nc(N3CCOCC3)c(C#N)c2n1 chembl_34 2.0 2.0 gram-positive +HSPIFGSNFJEFFC-UHFFFAOYSA-N Cc1ccc(C)n1-c1[nH]nc(N2CCCCC2)c1C#N chembl_34 2.0 2.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +QIUNLMGLYXHAIG-UHFFFAOYSA-N CC(=O)n1nc(N2CCCCC2)c(C#N)c1N chembl_34 2.0 2.0 gram-positive +ABOIUHDXMKAPIB-UHFFFAOYSA-N CC(=O)c1nnc2c(C#N)c(N3CCCCC3)nn2c1C chembl_34 2.0 2.0 gram-positive +CXPOUQKCBWXGBB-UHFFFAOYSA-N CC(=O)n1nc(N2CCCC2)c(C#N)c1N chembl_34 2.0 2.0 gram-positive +QJXORWCTUVKXJD-UHFFFAOYSA-N Cc1ccc(C)n1-c1[nH]nc(N2CCCC2)c1C#N chembl_34 2.0 2.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +YHIODWFKNYDHAV-UHFFFAOYSA-N Cc1ccc(C)n1-c1[nH]nc(N2CCOCC2)c1C#N chembl_34 3.0 2.0 [] [] ['Alkaloids'] gram-positive +NAGTXTUINTZTIP-GKNWDAHMSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NS(=O)(=O)c2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MWJVDAUSFCHECO-SUQVXASZSA-N COc1cc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O)cc(-c2ccccc2)n1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XEGVKMVBIBEWLV-KACKJKFNSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2cncc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VKTKUTZHXSTIHM-HHAUHXGYSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(Cl)c(-c3ccc(C#N)cc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 gram-negative +JVSVBPDVQFZVIG-GMAGYVSISA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(Cl)c(-c3ccccn3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JXHSKOCNQPEPQY-YVYCIYEESA-N COc1ccc(-c2ccccc2)cc1C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RDOJNNJFDZTPHW-UFGXQLAZSA-N COc1cc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O)cc(-c2ccccc2)c1 chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GJBHHQXMFULPNM-GKNWDAHMSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PUNPZTNVKWXZCW-YNJGSLBXSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WQVJHHACXVLGBL-CTMZAJDNSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IOWBNNNFBQSLNG-HBQWGEPWSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(=O)n(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QOHUKFMDHSPSCH-FTFMFKDUSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccnc(-c3ccccc3Cl)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MEHKILXACHFIDK-HBQWGEPWSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(Oc3ccccc3)nc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CMCAUIJBQVKYCB-YPDRVNMWSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc3ccccc3c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GVPZJZAUDIQJCX-YXGKURTPSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2cnnc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GPRLYYVGXZNKDI-UYTAVJBISA-N COc1ccc(-c2cc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]3CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CCN)NC3=O)[C@@H](C)O)ccn2)cc1 chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LAKLICODNCXFRE-YVYCIYEESA-N COc1ccc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O)cc1-c1ccccc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JJGSROZKMCCUAB-GKNWDAHMSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FHKMVNFRAJAHCV-BOWXQOMESA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccnc(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HVFYBAXGBLGBIR-UFGXQLAZSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(C#N)c(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 7.0 gram-negative +IWQVJTASMJRNDQ-UFGXQLAZSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 gram-negative +HKDQOHUZJDSRJW-FTFMFKDUSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccnc(-c3ccc(Cl)cc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PEIMQGDIRRXQCS-BSAANIOASA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(Cl)c(-c3ccccc3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RMXUDZRPWDUCEE-GKNWDAHMSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HFTJLGRQHMMSBF-FTFMFKDUSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccnc(-c3cccc(Cl)c3)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NPQPYCILAYVQJH-UHFFFAOYSA-N O=C(COc1ccccc1)NCCSc1c[nH]c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PDLGHSJAVAOQCH-UHFFFAOYSA-O Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O chembl_34 3.0 gram-positive +QCEYVVHCLIWXJQ-UHFFFAOYSA-N Cc1nc(CO)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O.Cl.[Cl-] chembl_34 3.0 gram-positive +DKRYHLTZVHNSPX-UHFFFAOYSA-N Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c(CO)c1O.Cl.[Cl-] chembl_34 3.0 gram-positive +XFMOORWFDYAVQC-UHFFFAOYSA-N Cc1ncc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c1O.Cl.[Cl-] chembl_34 3.0 gram-positive +LZBUAIQPDDLCQR-UHFFFAOYSA-M Cc1ncc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2c1OC(C)(C)OC2.[Cl-] chembl_34 3.5 gram-positive +ILAJTFHKXARXQU-UHFFFAOYSA-L Cl.OCc1c(O)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Cl-] chembl_34 3.0 gram-positive +ODLVPOCPLVWVTG-UHFFFAOYSA-M Cl.OCc1c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1O.[Cl-].[Cl-] chembl_34 4.0 gram-positive +DCTAZWRMSUFSOS-UHFFFAOYSA-M CC(=O)Oc1c(C)nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2c1COC(C)(C)OC2.[Cl-] chembl_34 4.0 gram-positive +VDRXGKUHDJUIMK-UHFFFAOYSA-L CC1(C)OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cnc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2O1.[Cl-].[Cl-] chembl_34 4.0 gram-positive +XQSYGNNMMXGMMQ-UHFFFAOYSA-K CC1(C)OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2O1.[Cl-].[Cl-].[Cl-] chembl_34 4.0 gram-positive +IXEDQCDQXKVCQA-UHFFFAOYSA-L Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2c1OC(C)(C)OC2.[Cl-].[Cl-] chembl_34 5.0 gram-positive +BJWAUVIASZQXGR-JUTBWLAQSA-N CCCCCCCCC[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC chembl_34 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WWFYXMIEYGLQFG-JUTBWLAQSA-N CCCCCCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)[C@@H](C)CC)[C@@H](C)O)C(N)=O chembl_34 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MZAZBZBHBZZQLP-KFEITPBJSA-N CCCCCCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O chembl_34 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DVIZFGMNPXYEKS-OEOXEQAESA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IQTKHGIJGXJJLC-GJQZDSIFSA-N CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC chembl_34 6.0 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VSWIRCHZYJFEGR-ICSRJNTNSA-N O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5ccnn5)nc4)ccc3N12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DZEGJXHXSZVERM-HKUYNNGSSA-N O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5cnnn5)nc4)ccc3N12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KMEUNGBKRAYHDY-HKUYNNGSSA-N O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5ncnn5)nc4)ccc3N12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MAICSDYQVMOJFD-ICSRJNTNSA-N O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(Cn5cncn5)nc4)ccc3N12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UKOURERHLGTETE-HKUYNNGSSA-N CC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PRNUQWSBQGANSW-AYCODJOZSA-N CC(O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KQULBYODSPLDJA-WMZOPIPTSA-N O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(CO)nc4)ccc3N12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JPXSRTNGWOTFCC-IHPCNDPISA-N CN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)OC1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RBEHFTBDQPVUMF-HKUYNNGSSA-N O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(-c4ccc(-n5cc(CO)oc5=O)nc4)ccc3N12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RWNFBLGDJGCPCW-HKUYNNGSSA-N Cc1nc(-c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)no1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IIMWCWMCEYZMTM-WMZOPIPTSA-N Cn1nnc(-c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](Cn5ccnn5)OC(=O)N43)cn2)n1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +QUNMZDNKCKOZJZ-WMZOPIPTSA-N Cn1nnnc1-c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WRWOOBLHDLIAOU-WMZOPIPTSA-N N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XYDXRLKNBOAAPR-UHFFFAOYSA-N O=C(Nc1cccc(Cl)c1)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DKJOWMGJADPUFZ-UHFFFAOYSA-N O=C(NCc1ccccc1C(F)(F)F)c1cnc(Cl)cn1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PCNSKENQTMHWNL-UHFFFAOYSA-N Cc1ccc(CNC(=O)c2cnc(Cl)cn2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GZFZQXQYKOQIFJ-UHFFFAOYSA-N Cc1ccccc1CNC(=O)c1cnc(Cl)cn1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VGHINGDPDPNTTR-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1)c1cnc(Cl)cn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MEHRTHGAJPXSAH-UHFFFAOYSA-N O=C(NCc1ccc(Br)cc1)c1cnc(Cl)cn1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KCGYDWWWBBITLF-UHFFFAOYSA-N O=C(NCc1cccc([N+](=O)[O-])c1)c1cnc(Cl)cn1 chembl_34 5.0 acid-fast +DYYCCONTKAJHRW-UHFFFAOYSA-N O=C(Nc1ccccc1F)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XQESBHKUHADMHE-UHFFFAOYSA-N O=C(NCc1ccccc1F)c1cnc(Cl)cn1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ASOAPRDJWQEZHW-UHFFFAOYSA-N O=C(NCc1cccc(Cl)c1)c1cnc(Cl)cn1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PDYUGKRPCPWSKY-UHFFFAOYSA-N O=C(NCc1ccccc1Cl)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RZRSAIBOIJPRAG-UHFFFAOYSA-N O=C(NCc1ccc(Cl)cc1Cl)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WAHMBVUHSWEIEI-UHFFFAOYSA-N O=C(Nc1cccc([N+](=O)[O-])c1)c1cnc(Cl)cn1 chembl_34 6.0 acid-fast +XINUJLJAOFZRNE-UHFFFAOYSA-N O=C(Nc1ccccc1Cl)c1cnc(Cl)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MUTVUXZZBPWSCF-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCOc2ccccc2)c1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +YCVOMNOZHCIGIV-UHFFFAOYSA-N CCCCOCCCCCOc1cccc(C(N)=O)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JONUOXYYZLRBTI-UHFFFAOYSA-N CCCOCCCCCOc1cccc(C(N)=O)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +KJCUPXWOLFTIOE-UHFFFAOYSA-N CCOCCCCCOc1cccc(C(N)=O)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JZPNRQHGQFHWEG-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCCCBr)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +UODLGGUPAZFUNK-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCCBr)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +FQKZKVDOAFXDRY-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCBr)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +BEBXEIYCYBRABV-UHFFFAOYSA-N NC(=O)c1cccc(OCCCBr)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +NIPWUFWIGIXQFH-UHFFFAOYSA-N NC(=O)c1cccc(OCCBr)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +FIUZRQRUEITTCM-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCCCCl)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +UMTRYQQCUKFVLO-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCCCl)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +MJSBGVPYHDTKEZ-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCCl)c1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +GCESBLXVZVTBOR-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCl)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +NGMMGKYJUWYIIG-UHFFFAOYSA-N NC(=O)c1cccc(O)c1 chembl_34 2.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +QUEDQEMBPFDGGV-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCSc2nc3ccccc3s2)c1 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +PRCPRWYFNPIMJK-UHFFFAOYSA-N NC(=O)c1cccc(OCCCSc2nc3ccccc3[nH]2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JSVCABSUMMMWCD-UHFFFAOYSA-N NC(=O)c1cccc(OCCCSc2nc3ccccc3s2)c1 chembl_34 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IHIFNEPUXQTNGG-UHFFFAOYSA-N NC(=O)c1cccc(OCCSc2nc3ccccc3s2)c1 chembl_34 3.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VXBQLZHLQQOYJA-UHFFFAOYSA-N Cc1nc2ccccc2n1CCCCOc1cccc(C(N)=O)c1 chembl_34 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +REONQRWJEIKHQV-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCn2ccnc2)c1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +QBLPRCXDLUJJPA-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCn2cncn2)c1 chembl_34 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +HVYPKZBJXGXNOS-UHFFFAOYSA-N NC(=O)c1cccc(OCCCn2cncn2)c1 chembl_34 3.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +GENWIXUEGSKPSM-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCOc2ccc([N+](=O)[O-])cc2)c1 chembl_34 3.5 gram-positive +AWDYJXVGARVCJE-UHFFFAOYSA-N NC(=O)c1cccc(OCCCCOc2ccc(Cl)cc2)c1 chembl_34 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ALGAAYTUZRMJLU-UHFFFAOYSA-N COc1ccc(OCCCCOc2cccc(C(N)=O)c2)cc1 chembl_34 2.5 [] [] ['Alkaloids'] gram-positive +DPAMYCQWPTWHMJ-UHFFFAOYSA-N NC(=O)c1cccc(OCCCOc2ccc([N+](=O)[O-])cc2)c1 chembl_34 4.0 gram-positive +IGJZDSQRGNGCQO-UHFFFAOYSA-N NC(=O)c1cccc(OCCCOc2ccc(Cl)cc2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IIYHTPWVAKGOGK-UHFFFAOYSA-N COc1ccc(OCCCOc2cccc(C(N)=O)c2)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +MONITFYEAZFDMP-UHFFFAOYSA-N NC(=O)c1cccc(OCCCOc2ccccc2)c1 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +PYQAFEQPCGANGP-UHFFFAOYSA-N c1ccc(CN2CCC(n3cc(CN4CCc5sccc5C4)nn3)CC2)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JLMXSMNJIXKDGB-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2CCC(n3cc(CN4CCc5sccc5C4)nn3)CC2)cc1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +QFARJIKAPQQQGD-UHFFFAOYSA-N CS(=O)(=O)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +OEEHEDNZXAWOIT-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LDMUQKFGRMHFII-UHFFFAOYSA-N O=C(c1ccccc1)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SHSYAIAWGXLBNQ-UHFFFAOYSA-N CC(C)C(=O)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +SLBOIEZSALKLLZ-UHFFFAOYSA-N CCN1CCC(n2cc(CN3CCC4SC=CC4C3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VAFAQMQSPUPWAU-UHFFFAOYSA-N c1cc2c(s1)CCN(Cc1cn(C3CCNCC3)nn1)C2 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +PLNZKGBHUFEVHL-UHFFFAOYSA-N CC(=O)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +OOKBTCLNFICFMC-UHFFFAOYSA-N CCC(=O)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZKRCBIAUJWYKBL-UHFFFAOYSA-N CN1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PFYQUSFLDGZQEH-UHFFFAOYSA-N Clc1ccc(-c2csc(NN=C3CCCCCCC3)n2)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MEPQYOLQEIKGBU-SRZZPIQSSA-N C/C(=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C1CCCCC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UIPIYIDCDOEEIM-CIAFOILYSA-N CCCCCC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +WAOPUJFOFZFMJY-UDWIEESQSA-N CCCC/C(CC)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OUKHOPGGTZWKHP-RGVLZGJSSA-N CCCCC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QIHGDNNZMCEBDF-VXLYETTFSA-N C=CCC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VFUWOFCDCLVQFY-VXLYETTFSA-N C/C(CC(C)C)=N\Nc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QRFWYLVQFIAXHW-UHFFFAOYSA-N CCC(CC)=NNc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 4.5 [] [] [] fungi +HNDXUFRGDRPBOC-GIJQJNRQSA-N CCC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +KXMVZGBNPBBFSL-CAOOACKPSA-N CC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UVIWLJXXKCEDOZ-UHFFFAOYSA-N CC(C)=NNc1nc(-c2ccc(Cl)cc2Cl)cs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NTSYQDOJGHSWNN-UHFFFAOYSA-N COc1ccc(-c2csc(NN=C3CCCCCCC3)n2)c(OC)c1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +SJIMTYIHSIEEGO-FYJGNVAPSA-N COc1ccc(-c2csc(N/N=C(\C)C3CCCCC3)n2)c(OC)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OZZBLXBYTQKEBH-KGENOOAVSA-N CCCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UXEVZZHTMFEDPQ-DEDYPNTBSA-N CCCC/C(CC)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NXGBXCJGBGFMBY-DEDYPNTBSA-N CCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YUPPRKYVWVNVGM-XDHOZWIPSA-N C=CCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GUZGBXGBZVJPPB-XDHOZWIPSA-N COc1ccc(-c2csc(N/N=C(\C)CC(C)C)n2)c(OC)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SJMVQPRMWUCGRA-UHFFFAOYSA-N CCC(CC)=NNc1nc(-c2ccc(OC)cc2OC)cs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DHVKCVCIQREYAY-WOJGMQOQSA-N CCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YTORIWIMZFAQEO-LICLKQGHSA-N CC/C(C)=N/Nc1nc(-c2ccc(OC)cc2OC)cs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BQYKHJSEQSRESR-UHFFFAOYSA-N COc1ccc(-c2csc(NN=C(C)C)n2)c(OC)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NCYBZRJACGEUIQ-ZHZULCJRSA-N COc1ccc(-c2csc(N/N=C3/C=CC(C)(C)CC3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZCMVDDHNYBOGFQ-UHFFFAOYSA-N COc1ccc(-c2csc(NN=C3CCCCCCC3)n2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +NXSZXXLCQGJSIX-DEDYPNTBSA-N COc1ccc(-c2csc(N/N=C(\C)C3CCCCC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SRGGNCRPUHUFDI-XSFVSMFZSA-N CCCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SZURKGGSNMKSTH-XMHGGMMESA-N CCCC/C(CC)=N/Nc1nc(-c2ccc(OC)cc2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HUBKHHFLGGNPGV-CPNJWEJPSA-N CCCCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2)cs1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +IXXVPOHARSRRQG-LDADJPATSA-N C=CCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BFIVCHZUGWFXDE-LDADJPATSA-N COc1ccc(-c2csc(N/N=C(\C)CC(C)C)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QJPUURMHMCBJFX-UHFFFAOYSA-N CCC(CC)=NNc1nc(-c2ccc(OC)cc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MHFONMJISYSXSO-GZTJUZNOSA-N CCC/C(C)=N/Nc1nc(-c2ccc(OC)cc2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DURSPXJADFFHGR-MHWRWJLKSA-N CC/C(C)=N/Nc1nc(-c2ccc(OC)cc2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JJROBJWDPANJIS-UHFFFAOYSA-N COc1ccc(-c2csc(NN=C(C)C)n2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +VPEQLWUIVIWAJF-XMHGGMMESA-N CCCCC/C(C)=N/Nc1nc(-c2ccc(C)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ODBCTOMLJOEFIH-UHFFFAOYSA-N CCC(CC)=NNc1nc(-c2ccc(C)cc2)cs1 chembl_34 6.0 [] [] [] fungi +KXUZZACMHMOYLV-SFQUDFHCSA-N CCC/C(C)=N/Nc1nc(-c2ccc(C)cc2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WJMUXBODIOAGNW-UHFFFAOYSA-N CC(=S)NCC1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AOLIBQFMGZKCNT-UHFFFAOYSA-N CC(=S)NCC1CN(c2ccc(-c3nc(C)no3)cc2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FPXVRZKORULPQS-UHFFFAOYSA-N Cc1noc(-c2ccc(N3CC(CI)OC3=O)cc2F)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LEUOCXQNMJFIGG-UHFFFAOYSA-N Cc1noc(-c2ccc(N3CC(CI)OC3=O)cc2)n1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UOCRSSPZGFHJIM-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RXEXFZAUCCALOG-UHFFFAOYSA-N CC(=O)NCC1CN(c2ccc(-c3nc(C)no3)cc2)C(=O)O1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NXIVUBRGTXYTEJ-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 4.0 fungi +UIRIGORZDFKEGQ-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 4.0 4.0 gram-positive +ALWZVHLAUHSODB-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 4.5 gram-positive +GTXARQJHRIQJRP-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 4.5 gram-positive +PDOZSWURHOAHSB-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 5.5 fungi +HALVHRXAXSOEJW-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 4.5 fungi +WPUNTGZQHYYFQL-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 4.5 fungi +SNWJZFYIPPCZOT-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 5.0 4.5 gram-positive +WVZVGWWPIBOFIV-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 5.0 4.5 gram-negative +BYNQCTKQWZIMOE-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 5.0 5.0 fungi +OLIRJJVBDOGJNU-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1c([N+](=O)[O-])cnc1C)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 4.0 4.0 gram-positive +UQGCTQGXZIJWGZ-UHFFFAOYSA-N O=[N+]([O-])c1cncn1CCN(CCBr)Cc1ccc(Cl)cc1 chembl_34 4.0 4.0 4.0 fungi +PGYOYJLDELJAMG-UHFFFAOYSA-N O=[N+]([O-])c1cncn1CCN(CCBr)Cc1cccc(Cl)c1 chembl_34 4.0 4.0 4.0 fungi +IYJUSNMILWJTPW-UHFFFAOYSA-N O=[N+]([O-])c1cncn1CCN(CCBr)Cc1ccccc1Cl chembl_34 5.0 5.0 4.5 gram-positive +RZTPQNLYOBSIGI-UHFFFAOYSA-N O=[N+]([O-])c1cncn1CCN(CCBr)Cc1ccc(Cl)c(Cl)c1 chembl_34 4.0 5.0 4.5 gram-negative +IJNWXKQCWQPUNZ-UHFFFAOYSA-N O=[N+]([O-])c1cncn1CCN(CCBr)Cc1ccc(F)cc1F chembl_34 4.0 5.0 5.0 fungi +XTBYCZPGGYEVRC-UHFFFAOYSA-N O=[N+]([O-])c1cn(CCN(CCBr)Cc2ccc(Cl)cc2)cn1 chembl_34 4.0 4.0 4.0 fungi +KYCUMEXFHKRMHH-UHFFFAOYSA-N O=[N+]([O-])c1cn(CCN(CCBr)Cc2cccc(Cl)c2)cn1 chembl_34 4.0 4.0 4.0 fungi +XCTVCXPVRXBIQS-UHFFFAOYSA-N O=[N+]([O-])c1cn(CCN(CCBr)Cc2ccccc2Cl)cn1 chembl_34 4.0 4.0 4.5 fungi +XZEJWRRYZCUXCJ-UHFFFAOYSA-N O=[N+]([O-])c1cn(CCN(CCBr)Cc2ccc(Cl)c(Cl)c2)cn1 chembl_34 4.0 4.0 4.0 fungi +APQPIGYFMCWPSP-UHFFFAOYSA-N O=[N+]([O-])c1cn(CCN(CCBr)Cc2ccc(F)cc2F)cn1 chembl_34 4.0 4.5 4.5 fungi +YTPNHBFCIIBAMV-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN(CCBr)Cc1ccc(F)cc1F chembl_34 4.0 4.0 4.0 fungi +BUSXCRWXBNNTAZ-LFIBNONCSA-N Cc1c2ccc(N)cc2nc2cc(-n3c(/C=C/c4ccccc4)nc4sc5c(c4c3=O)CCCC5)ccc12 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DBQXCGDMMCAKKO-UHFFFAOYSA-N COc1cc(-c2nc3sc4c(c3c(=O)n2-c2ccc3c(C)c5ccc(N)cc5nc3c2)CCCC4)cc(OC)c1OC chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XGMYUZPPOKNSMO-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2cccc(C(F)(F)F)c2)sc1C(=O)O chembl_34 4.0 [] [] [] gram-negative +MFNSCGHTVORIRJ-UHFFFAOYSA-N CC(C)(C)OC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCCCCC2 chembl_34 4.0 [] [] [] gram-negative +KRUZIKIISAHBEF-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(CCCCNC(=O)OC)c2)sc1C(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OSJHUCPNYSACRE-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)O chembl_34 5.0 gram-negative +ZJNYLAVSGJXSHG-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)O chembl_34 5.0 gram-negative +ZXVOYQJINPYCKH-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)O chembl_34 5.0 gram-negative +RCYYIUZEIGZILF-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2cccc(Cl)c2)sc1C(=O)O chembl_34 5.0 5.0 [] [] [] gram-positive +JPRNAXVGCKFZCU-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SNHWNAMJHQFCTE-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)O chembl_34 5.0 [] [] [] gram-negative +PCABBMCTHKBWDI-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(C)cc2)sc1C(=O)O chembl_34 5.0 [] [] [] gram-negative +RYIDYKFVNHLFQZ-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)sc1C(=O)O chembl_34 5.0 5.0 [] [] [] gram-positive +MQHOAPBSMSFDHW-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O chembl_34 5.0 [] [] [] gram-negative +MRLSXOMQUZLUSH-UHFFFAOYSA-N CCN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1 chembl_34 5.0 [] [] [] gram-negative +PRSSQOSLTGNGCP-UHFFFAOYSA-N CC(C)NC(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NCUBQUPZDSYQSP-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(OC)cc2)sc1C(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PPPLGJICEUKDID-UHFFFAOYSA-N CCCCNC(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PJDABIJPGRJCGE-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)cc2Cl)sc1C(=O)O chembl_34 5.0 5.0 [] [] [] gram-positive +CSQJZRZMNNKABQ-UHFFFAOYSA-N O=C(Nc1ccccc1)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O chembl_34 5.0 5.0 [] [] [] gram-positive +KSAXUMBGMINTST-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O chembl_34 5.0 5.0 [] [] [] gram-positive +CDFHDWRNCNFYEY-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O chembl_34 5.0 [] [] [] gram-negative +YDOHAKZSMYYMRD-UHFFFAOYSA-N O=C(NCc1ccccc1)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O chembl_34 5.0 [] [] [] gram-negative +BOSNATRGONCECE-UHFFFAOYSA-N CCCCCNC(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IDVVRBAAQKVASM-UHFFFAOYSA-N CN(C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KGIXKDKJJNWVKP-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1cc(-c2cc(Cl)ccc2Cl)sc1C(=O)O chembl_34 5.0 [] [] [] gram-negative +OUJITBFNYCRYFM-UHFFFAOYSA-N O=C(NCCc1ccccc1)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O chembl_34 5.0 5.0 [] [] [] gram-positive +LAPSIKBBVMYKNM-UHFFFAOYSA-N CN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Cl)c(Cl)c2)sc1C(=O)O chembl_34 5.0 [] [] [] gram-negative +ASEGFHJTKLPSGA-UHFFFAOYSA-N O=C(O)c1sc(-c2ccc(Cl)c(Cl)c2)cc1NC(=O)N(Cc1ccccc1)Cc1ccccc1 chembl_34 6.0 [] [] [] gram-positive +WBLZUCOIBUDNBV-UHFFFAOYSA-N O=C(O)CC[N+](=O)[O-] chembl_34 4.0 4.5 acid-fast +GMHLSOYTFNFLNQ-PFONDFGASA-N COC(=O)/C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(\C(=O)OC)c1ccc(O)c(Br)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WOJXBWZIOKWNOU-YPKPFQOOSA-N COC(=O)/C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(\C(=O)OC)c1cc(Br)c(O)c(Br)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PFYWKGUTCUHXDB-QVARGSHZSA-N COc1ccc(/C=C2\OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] fungi +LPBILSMOKANMMT-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XAANNKSNOJAUTN-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +NASQFAHDWBWXBO-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +BDCPZPRQQFRLNL-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FEQRWCDJUSBYOQ-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +IFCWCIBEUQSYSN-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(Cl)ccc21 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +DSOHGANVGOSMPM-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(OC)ccc21 chembl_34, spark 3.0 4.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YQSKWVJFMBTSQP-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(OC)ccc21 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +KPWZPEHNCYGXBV-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(OC)ccc21 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +QZOKSQHTMCNROZ-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(OC)ccc21 chembl_34, spark 4.0 4.0 3.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MHVCUGRMHUICGD-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(OC)ccc21 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +QGKRBTAAGBUEDC-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(OC)ccc21 chembl_34, spark 4.0 4.0 3.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MIPITKVIPDNHRL-OENGVYFNSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(F)cc4)ccc3nc2Cl)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HMXHDGPLNAMYHE-QPLWNTGLSA-N CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4cccc(Cl)c4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IPHAAWFFINIZGQ-QPLWNTGLSA-N CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4Cl)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SHGFESHGBMVSBJ-IJXBHOJBSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(C)cc4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UBLDLVMZMVITCS-SEUHCEMJSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4cccc(F)c4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OPRJSQXGIWBITC-SEUHCEMJSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4F)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +APFTYBAJOFHNEF-SEUHCEMJSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(Cl)cc4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SYBNSLVOISLGMW-SEUHCEMJSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4cccc(Cl)c4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KFRXYUYFRLVWFQ-SEUHCEMJSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4Cl)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZBXGRYZAZHJZJD-OENGVYFNSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4Br)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] [] gram-positive +CUAODCKHCKHSAD-OENGVYFNSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4cccc(F)c4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] [] gram-positive +TUMNELNIWVSTDG-OENGVYFNSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4F)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] [] gram-positive +KDFXHVISTLLXHQ-OENGVYFNSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(Cl)cc4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] [] gram-positive +QVLDQSGGRUQIBB-OENGVYFNSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4cccc(Cl)c4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] [] gram-positive +ABEQZZAWAYZHPK-OENGVYFNSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cc3cc(OCc4ccccc4Cl)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] [] gram-positive +MZXFLPZJKXXZCN-QBXVKSGMSA-N Cc1ccc(COc2ccc3nc(Cl)c(/C=C4\SC(=S)N([C@@H](CC(C)C)C(=O)O)C4=O)cc3c2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WZICHCWECOBCMF-QPLWNTGLSA-N CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(F)cc4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BFMZGLPBWHAAQA-QPLWNTGLSA-N CC(C)C[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(Cl)cc4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CIGUQRMRTSXRRY-SEUHCEMJSA-N CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2cc3cc(OCc4ccc(F)cc4)ccc3nc2Cl)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RNOYZFMGUPQEFR-QCOJXGBLSA-N Cc1ccc(COc2ccc3nc(Cl)c(/C=C4\SC(=S)N([C@@H](Cc5ccccc5)C(=O)O)C4=O)cc3c2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HVXSEOAIUTYTMZ-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 chembl_34, spark 3.0 4.0 3.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MPENGEYHCDBKNT-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 chembl_34, spark 4.0 4.0 3.0 4.0 [] [] ['Alkaloids'] gram-positive +KKVNHMAOPLVKLF-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(C)ccc21 chembl_34, spark 3.0 4.0 3.0 5.0 [] [] ['Alkaloids'] acid-fast +JOSWUCKHDVDNEP-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(C)ccc21 chembl_34, spark 3.0 4.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JHRYNUYKSDABIU-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(C)ccc21 chembl_34, spark 4.0 3.0 3.5 [] [] ['Alkaloids'] gram-positive +RAZHTFVRJYBRRE-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2cc(C)ccc21 chembl_34, spark 3.0 3.5 3.0 [] [] ['Alkaloids'] gram-negative +YYGJYJDENSRLMU-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21 chembl_34, spark 3.0 4.0 3.5 [] [] ['Alkaloids'] gram-negative +PFGZRXUPLKHNNS-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21 chembl_34, spark 3.0 4.0 3.5 [] [] ['Alkaloids'] gram-negative +KHWMFBQIEQMQIK-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2ccccc21 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NBLJSOPRECEKPC-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21 chembl_34, spark 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +FCYPZROBCDVQTL-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OCC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21 chembl_34, spark 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +XZWDOWJXEFEWJP-UHFFFAOYSA-N C=CCn1c(=O)c(C2C(C(=O)OC)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CCC3)cc2ccccc21 chembl_34, spark 4.0 3.5 3.0 [] [] ['Alkaloids'] gram-positive +UXVAOKOIZWXENG-SFQUDFHCSA-N C/C(=N\NC(=O)CC#N)c1ccc(N2CCOCC2)cc1 chembl_34 4.0 gram-positive +AYOCKSJVDTVQBX-UHFFFAOYSA-N O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc2ccccc12 chembl_34 4.0 [] [] [] gram-negative +RHYDNPBESMLDTF-UHFFFAOYSA-N O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)cs1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RIHMYQNEQDFIFR-UHFFFAOYSA-N COc1cccc(CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QPZPYKZZNZJLNR-UHFFFAOYSA-N COc1cccc(CC(=O)Nc2nc(-c3ccccc3)cs2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DMSUUOJIXHETBO-UHFFFAOYSA-N O=C(Cc1ccc(Br)cc1)Nc1nc(-c2ccccc2)cs1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OOXASWGNRYXYSS-UHFFFAOYSA-N O=C(Cc1ccc(Br)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 5.0 4.5 [] [] [] gram-positive +IJLUARLBXWDKER-UHFFFAOYSA-N O=C(Cc1ccccc1)Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RUKZTJIJWIGYCJ-UHFFFAOYSA-N CCOc1ccc(CC(=O)Nc2nc(-c3ccccc3)cs2)cc1OCC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VWVFQRBRJSPASM-UHFFFAOYSA-N O=C(Nc1nc(-c2ccc(Br)cc2)cs1)N1CCOCC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +IKZQDKIARSSZFC-UHFFFAOYSA-N CCOc1ccc(CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1OCC chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +NUCLDLOABHOOOA-UHFFFAOYSA-N O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cs1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NNIWLQYVHRCIOO-UHFFFAOYSA-N O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MKUBNVMTENZGRX-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccccc2)cs1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CWAJFLCAUVGKIJ-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OHYATPJGCKMEOE-UHFFFAOYSA-N O=C(Cc1cccc(Br)c1)Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 5.0 5.5 [] [] [] gram-negative +SWGPHLXAMZWGSO-UHFFFAOYSA-N O=C(Cc1cccc(Br)c1)Nc1nc(-c2ccccc2)cs1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +QZKTYTADPWWLMD-UHFFFAOYSA-N O=C(Cc1cccc(Cl)c1)Nc1nc(-c2ccccc2)cs1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UOZXCKHTWIZKIU-UHFFFAOYSA-N O=C(Cc1cccc(Cl)c1)Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +NXOISFMZVVBAJK-CBCNOHARSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCCc4ccccn4)C[C@H]4C[C@H](NCCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +ZMZWKDRPOBIBFE-LJCCNSGYSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCc4ccccn4)C[C@H]4C[C@H](NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 6.0 4.0 ['Cholestane steroids', 'Pyridine alkaloids', 'Steroidal alkaloids'] ['Steroids', 'Pseudoalkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +BYGYRHAHTORABC-ZSJJSTOPSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCCc4cnc[nH]4)C[C@H]4C[C@H](NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +MKSAPWYHFHVWFV-OPZCBVFNSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCCCn4ccnc4)C[C@H]4C[C@H](NCCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +BAIGXKKMHLYMTH-DATCEJIDSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCCn4ccnc4)C[C@H]4C[C@H](NCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 ['Cholestane steroids', 'Steroidal alkaloids'] ['Steroids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +PODCQVWPLFQCDN-FZOAJCDESA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +TVDCBIQEVXWKAB-HRFWAIIWSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ZTRCRXQDSZIGDN-AUMTZHPDSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +YQGTUXQZXKSQEQ-FMXUJUTNSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +LGXAVXJARNBPCV-IOWSCIPNSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 5.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +IFONQCDBHMGEFN-UHFFFAOYSA-N COc1c(Cl)c(C)c(Cl)c(O)c1C1NC(=O)c2c(O)cc(O)c(CC=C(C)C)c21 chembl_34 5.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CNLUBCVCVWNNDQ-UHFFFAOYSA-N COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1cc(O)cc2c1CCC(C)(C)O2 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +YBQVWBAUWFCZTM-UHFFFAOYSA-N COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1cc(O)cc(O)c1CC=C(C)C chembl_34 5.0 [] ['Aromatic polyketides'] ['Polyketides'] gram-positive +HWDJIVIYIGHBCQ-UHFFFAOYSA-N COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(Br)c(O)cc(O)c1Br chembl_34 5.0 [] ['Aromatic polyketides'] ['Polyketides'] gram-positive +IBFZKIGRICKLDV-UHFFFAOYSA-N COc1cc(OC)c(CC=C(C)C)c(C(=O)c2c(O)c(Cl)c(C)c(Cl)c2OC)c1C=O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +AMZVUHJBCYQCJF-UHFFFAOYSA-N COc1c(Cl)c(C)c(Cl)c(O)c1C1OC(=O)c2c(O)cc(O)c(CC=C(C)C)c21 chembl_34 5.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +ZAWCPGMKVKTLKI-NOFOYWHNSA-N CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O chembl_34, spark 5.0 5.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IYUAMYJTELKATL-WZKXOHABSA-N O/N=C1\c2ccccc2O[C@@H](c2ccc(Cl)cc2Cl)[C@@H]1n1cncn1 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XRLXEHXAJNRRCD-JNNOITLZSA-N O/N=C1\c2ccccc2O[C@@H](c2ccccc2)[C@@H]1n1cncn1 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QXWIALIVYQYEDU-WBVHZDCISA-N O=C1c2ccccc2O[C@@H](c2ccc(Cl)cc2Cl)[C@@H]1n1cncn1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HCMIKQGHSLVSJW-KALLACGZSA-N O=C1c2ccccc2O[C@@H](c2ccccc2Cl)[C@@H]1n1cncn1.O=[N+]([O-])O chembl_34 4.0 fungi +VFHOBQKPYMYQHH-WBVHZDCISA-N O=C1c2ccccc2O[C@@H](c2cccc(F)c2)[C@@H]1n1cncn1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CCZOWPHUVWLEPF-AEFFLSMTSA-N COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2n2cncn2)cc1 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PMMNGBVUDGLGOC-WBVHZDCISA-N O=C1c2ccccc2O[C@@H](c2ccc(F)cc2)[C@@H]1n1cncn1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VQGCSNRBEJHGIQ-WBVHZDCISA-N O=C1c2ccccc2O[C@@H](c2ccc(Cl)cc2)[C@@H]1n1cncn1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KYGMLGXWKVXIHZ-WBVHZDCISA-N O=C1c2ccccc2O[C@@H](c2ccccc2)[C@@H]1n1cncn1 chembl_34 4.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SARUXXSRHFSJDT-WBVHZDCISA-N O=C1c2ccccc2O[C@@H](c2cccc(Cl)c2)[C@@H]1n1cncn1 chembl_34 5.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LPJLDUOLDKLYGN-YRNVUSSQSA-N O=C1/C(=C/c2ccc(C(F)(F)F)cc2)COc2cc(O)ccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KHUUPZDLCDFYDR-GXDHUFHOSA-N C=CCOc1ccc(/C=C2\COc3cc(O)ccc3C2=O)cc1 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WZQQKIGRYCGPOT-NTEUORMPSA-N C=CCOc1cccc(/C=C2\COc3cc(O)ccc3C2=O)c1 chembl_34 4.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SDRJCWNOQPWWMR-GXDHUFHOSA-N C=CCOc1ccccc1/C=C1\COc2cc(O)ccc2C1=O chembl_34 3.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CWFKSHWAQPOKQP-YRNVUSSQSA-N O=C1/C(=C/c2ccc(O)cc2)COc2cc(O)ccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CVPOXJHZUQJNIH-IZZDOVSWSA-N O=C1/C(=C/c2cccc(O)c2)COc2cc(O)ccc21 chembl_34 3.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SVRAENJUVJKTEI-KPKJPENVSA-N COc1cccc(/C=C2\COc3cc(O)ccc3C2=O)c1 chembl_34 3.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PZVWHSZTAQGWGD-XYOKQWHBSA-N COc1ccccc1/C=C1\COc2cc(O)ccc2C1=O chembl_34 4.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BCWCHRYXGNUZLX-YRNVUSSQSA-N O=C1/C(=C/c2ccc(F)cc2)COc2cc(O)ccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NACUHZIDSDGFRQ-IZZDOVSWSA-N O=C1/C(=C/c2cccc(F)c2)COc2cc(O)ccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GNEQIHCXKXKZSH-YRNVUSSQSA-N O=C1/C(=C/c2ccccc2F)COc2cc(O)ccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ORTJXYINIFITJH-YRNVUSSQSA-N O=C1/C(=C/c2ccc(Cl)cc2)COc2cc(O)ccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZSMOFTCHIDSJDM-IZZDOVSWSA-N O=C1/C(=C/c2cccc(Cl)c2)COc2cc(O)ccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DBPDUSMXEGQQJL-YRNVUSSQSA-N O=C1/C(=C/c2ccccc2Cl)COc2cc(O)ccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ARWMHHVKJGFWEL-YRNVUSSQSA-N O=C1/C(=C/c2ccc(Br)cc2)COc2cc(O)ccc21 chembl_34 3.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KZZGDCSBTZHAFC-IZZDOVSWSA-N O=C1/C(=C/c2cccc(Br)c2)COc2cc(O)ccc21 chembl_34 3.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SGMJMOLEPCBLOL-YRNVUSSQSA-N O=C1/C(=C/c2ccccc2Br)COc2cc(O)ccc21 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NLFSMHMWZICDBF-XYOKQWHBSA-N O=C1/C(=C/c2ccccc2)COc2cc(O)ccc21 chembl_34 3.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VXIWIIHDWPBCIM-DHZHZOJOSA-N COc1ccc(/C=C2\COc3c(ccc(O)c3O)C2=O)cc1 chembl_34 4.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WOXQROZUZURVHX-FMIVXFBMSA-N COc1ccc(/C=C2\COc3c(ccc(O)c3OC)C2=O)cc1 chembl_34 4.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DLQSYZMPSWHYMW-XYOKQWHBSA-N COc1ccc(/C=C2\COc3cc(O)ccc3C2=O)cc1 chembl_34 4.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MNFFPBYXUIMSFC-IZZDOVSWSA-N COc1ccc(/C=C2\COc3cc(O)cc(O)c3C2=O)cc1 chembl_34 3.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LWKSUSYOIDUWAO-UHFFFAOYSA-N Cc1ccc2c(I)cc(I)c(OCC(C)CCNCc3ccc(Cl)cc3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FHOXBULBLFHKEJ-UHFFFAOYSA-N CCN(CC)CCC(C)COc1c(Cl)cc(Cl)c2ccc(C)nc12 chembl_34 6.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +LMXUQTMBNNWOFJ-UHFFFAOYSA-N CCN(CC)CCC(C)COc1c(I)cc(Cl)c2cccnc12 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XVMVFILVUZWRFV-UHFFFAOYSA-N CCN(CC)CCC(C)COc1c(Br)cc(Br)c2cccnc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DXAQCASUGRSAKF-UHFFFAOYSA-N CCN(CC)CCC(C)COc1c(I)cc(I)c2cccnc12 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +GXCNWDWFRWCAMG-UHFFFAOYSA-N CCN(CC)CCC(C)COc1c(Cl)cc(Cl)c2cccnc12 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +JWVCOJPWAVNXBY-CMHIRSEWSA-L CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] chembl_34 6.0 gram-negative +JLNPLWTWFIPBPD-SXZTXGLSSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)O chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +ASJBATANAUONPX-MVKWCONDSA-L CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] chembl_34 7.0 gram-negative +SZCYCFHVKOSRDB-UHFFFAOYSA-M CCCCCCCCC[n+]1cccc(-c2nc(-c3ccccc3)c3c(=O)n(CCCCCC)c4ccccc4n23)c1.[I-] chembl_34 6.0 3.0 gram-positive +IBCVQSSKOWLJPD-UHFFFAOYSA-L O=c1c2c(-c3ccccc3)nc3n2c2ccccc2n1CCCCCCCCCCn1c(=O)c2c(-c4ccccc4)nc(n2c2ccccc21)-c1ccc[n+](c1)Cc1cccc(c1)C[n+]1cccc-3c1.[Br-].[Br-] chembl_34 4.0 4.0 fungi +HMNVDJJGLGERID-UHFFFAOYSA-N CCCCCC[n+]1cccc(-c2nc(-c3ccccc3)c3c(=O)[nH]c4ccccc4n23)c1.[Br-] chembl_34 4.0 4.0 fungi +WUPVCJQIEZSJTP-UHFFFAOYSA-M Cn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](Cc4ccccc4)c3)n2c2ccccc21.[Cl-] chembl_34 4.5 3.5 gram-positive +XGVGOEIUXUBDFQ-UHFFFAOYSA-N O=c1[nH]c2ccccc2n2c(-c3ccc[n+](Cc4ccccc4)c3)nc(-c3ccccc3)c12.[Cl-] chembl_34 4.5 3.5 gram-positive +MZPDSYQTUPWNNX-UHFFFAOYSA-M CCCCCCCCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](CCCCCCCCC)c3)n2c2ccccc21.[Br-] chembl_34 5.5 3.5 gram-positive +UXLWCTXRTCXNJR-UHFFFAOYSA-M CCCCCCCCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](CCCCCC)c3)n2c2ccccc21.[I-] chembl_34 4.0 4.0 5.0 fungi +WSLFEBWOMYWDMW-UHFFFAOYSA-L CCCCCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](Cc4cccc(C[n+]5cccc(-c6nc(-c7ccccc7)c7c(=O)n(CCCCCC)c8ccccc8n67)c5)c4)c3)n2c2ccccc21.[Br-].[Br-] chembl_34 4.5 5.0 fungi +LGAXDTAFUCWFAO-UHFFFAOYSA-M CCCCCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](CCCCCC)c3)n2c2ccccc21.[I-] chembl_34 4.0 3.5 5.0 fungi +YXPIMXDODFJTEO-UHFFFAOYSA-L CCCCCCCCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](Cc4cccc(C[n+]5cccc(-c6nc(-c7ccccc7)c7c(=O)n(CCCCCCCCC)c8ccccc8n67)c5)c4)c3)n2c2ccccc21.[Br-].[Br-] chembl_34 5.0 3.0 4.0 gram-positive +QMEZLTJXFZFPTQ-UHFFFAOYSA-M CCCCCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](Cc4ccccc4)c3)n2c2ccccc21.[Cl-] chembl_34 5.5 4.0 gram-positive +OWNVLCLDJVXRGF-UHFFFAOYSA-N O=c1[nH]c2ccccc2n2c(-c3ccc[n+](CCCC[n+]4cccc(-c5nc(-c6ccccc6)c6c(=O)[nH]c7ccccc7n56)c4)c3)nc(-c3ccccc3)c12.[Br-].[Br-] chembl_34 4.5 fungi +ICSBIPNIIYSLNJ-UHFFFAOYSA-M CCCCCCCCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](Cc4ccccc4)c3)n2c2ccccc21.[Cl-] chembl_34 5.5 4.0 gram-positive +YLERLAHDHCKWMJ-UHFFFAOYSA-M CCCCCCCCC[n+]1cccc(-c2nc(-c3ccccc3)c3c(=O)n(CCCCCC)c4ccccc4n23)c1.[Br-] chembl_34 6.0 3.0 5.0 gram-positive +FJZSSALHGJESLI-SIWNXNSCSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1[nH]ccc(=O)c1O)c1csc(N)n1)C(=O)O chembl_34 4.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PFGRDDJHEFMZLY-FEPJMKEXSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cccc(O)c1O)c1csc(N)n1)C(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +CKUCPZVDAFRRDS-JJAQRVOWSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(=O)c(O)co1)c1csc(N)n1)C(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +WHWKKNXMDBHSKP-SXZTXGLSSA-N CNn1cc(O)c(=O)cc1C(=O)NC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QRHUPYBNFJOQIQ-SXWXNPBGSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(=O)c(O)cn1-c1ccccc1)c1csc(N)n1)C(=O)O chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +LFDNUIMXVORREJ-XEKMKVHKSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(=O)c(O)cn1CC(=O)O)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +NDVGLWVDOMJESX-UCJBLXQYSA-N Cn1cc(O)c(=O)cc1C(=O)NC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +RUHWCPOIPIVUCK-UCJBLXQYSA-N COn1cc(O)c(=O)cc1C(=O)NC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +AXSUWKXUZYIVCK-GXMSDHBISA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(=O)c(O)c[nH]1)c1csc(N)n1)C(=O)O chembl_34 6.5 [] [] ['Amino acids and Peptides'] gram-negative +JVELCCSURZNRBM-UCJBLXQYSA-N NCCO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1 chembl_34 5.0 [] [] [] gram-negative +AIYFYBIZKZIACD-JIFQUMSYSA-N Nc1nc(/C(=N/OCCO)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 5.0 [] [] [] gram-negative +LHUQBMOKJJFZGR-QYZIUVDMSA-N Nc1nc(/C(=N/OCc2cscn2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 5.5 [] [] [] gram-negative +VFGKVGKQIDLXIV-ZXWWYDNDSA-N Nc1nc(/C(=N/OC2CCCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 5.0 [] [] [] gram-negative +IKTMGLOLBNFYBA-QMRJJIQGSA-N Nc1nc(/C(=N/Oc2ccccc2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MPRNCTGOQGVZPA-YYTACKKMSA-N Nc1nc(/C(=N/OCc2nnn[nH]2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 5.0 [] [] [] gram-negative +IDQQHEKDQLCBBF-ONWFTIQSSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)NO chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +IWXUXQFUVMZVIN-HCDDEOJVSA-N Nc1nc(/C(=N/OCCCC(=O)O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 5.5 [] [] [] gram-negative +VXHAHWUQGTUYHI-XGTKZFRYSA-N Nc1nc(/C(=N/OC2(C(=O)O)CCCCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +BKPWVBVFGRYCBH-FMDKYWOUSA-N Nc1nc(/C(=N/OC2(C(=O)O)CCCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +TXXGSZUBPHBXRS-CCHMTFDQSA-N Nc1nc(/C(=N/OC2(C(=O)O)CCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +QZGYJAAPFAAIDR-AAPUSFTDSA-N Nc1nc(/C(=N/O[C@@H](Cc2ccccc2)C(=O)O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +CUAGGRAZAUEWOD-OPQZYLEWSA-N CC(C)C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +PWMBVQIYHGPTPV-WYMGYBOWSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CNC(=O)NCc2cc(=O)c(O)cn2O)cs1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +AULGLUUHOJQHOC-MNSOQHIUSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNc1cc(C(=O)NCc2cc(=O)c(O)cn2O)ccn1)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +XJHFEVLZBJAUAA-ZXWWYDNDSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(COCc2cc(=O)c(O)cn2O)nn1)c1csc(N)n1)C(=O)O chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +IDHKXPRTFRVFMH-SUFGWMAESA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(-c2cc(=O)c(O)cn2O)nn1)c1csc(N)n1)C(=O)O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +CYJLAZITRNJNPV-UCJBLXQYSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNS(=O)(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +ZDLNCOYOVUJFBI-XTWURTNPSA-L CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)OCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+] chembl_34 6.5 gram-negative +FFFCPYMQDAVCLI-UHFFFAOYSA-M CCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](Cc4ccccc4)c3)n2c2ccccc21.[Cl-] chembl_34 4.0 gram-positive +WYLHATFCRKRLGW-UHFFFAOYSA-M CCCCCCCCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](CCCCCCCCC)c3)n2c2ccccc21.[I-] chembl_34 5.0 gram-positive +HERRMOIOPVLCRK-UHFFFAOYSA-N O=c1[nH]c2ccccc2n2c(-c3ccc[n+](CCCCCC[n+]4cccc(-c5nc(-c6ccccc6)c6c(=O)[nH]c7ccccc7n56)c4)c3)nc(-c3ccccc3)c12.[Br-].[Br-] chembl_34 3.0 gram-positive +POTZKYNYKBATRL-UHFFFAOYSA-N CCCC[n+]1cccc(-c2nc(-c3ccccc3)c3c(=O)[nH]c4ccccc4n23)c1.[I-] chembl_34 3.0 gram-positive +WQSUALGOLSATMA-UHFFFAOYSA-N Cc1nc(-c2ccc[n+](Cc3ccccc3)c2)n2c1c(=O)[nH]c1ccccc12.[Cl-] chembl_34 3.0 gram-positive +GLKBGWYPUSPCAW-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](Cc4ccccc4)c3)n2c2ccccc21.[Cl-] chembl_34 3.0 gram-positive +MASOKCCEVQELSY-YGRYCGGZSA-N CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-NGIDQEBJSA-N CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-GVXXENIXSA-N CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-ASTJHIOFSA-N CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KGKPLPURVZACOG-PXQJOHHUSA-N NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-OIBHKJLYSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-HZQSCNQISA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-JREFTJHFSA-N CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-YAXQQFNFSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-UAKRAONJSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-BWLUULCMSA-N CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-APAWVYDSSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-MRNVWEPHSA-N CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KGKPLPURVZACOG-WMDQAZIPSA-N NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-UQHCLKHMSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-NZEIVSBXSA-N CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-LJGIKXDISA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-LPYFNLESSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KGKPLPURVZACOG-QKKHWQHCSA-N NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O chembl_34 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HNWUONUNQVXJAB-FNYXNYSHSA-N CCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C[C@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GPXCKPWOSUPUAY-UHFFFAOYSA-N c1ccc(-c2cc(-c3noc(-c4ccccc4)n3)n(-c3ccccc3)n2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PLXOWTXDVKKUPE-UHFFFAOYSA-N COc1ccccc1-c1nc(C2CC(c3ccccc3)=NN2c2ccccc2)no1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +XLSBQIQJFJWIQE-UHFFFAOYSA-N COc1ccc(C2=NN(c3ccccc3)C(/C(N)=N/O)C2)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BIRIPMLHXGXIGV-UHFFFAOYSA-N COc1ccc(C2=NN(c3ccccc3)C(c3noc(-c4ccccc4)n3)C2)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RLBFMLSSEMSJFU-UHFFFAOYSA-N N/C(=N\O)C1CC(c2ccccc2)=NN1c1ccccc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +FNABZCVBCUMXRJ-UHFFFAOYSA-N c1ccc(C2=NN(c3ccccc3)C(c3noc(-c4ccccc4)n3)C2)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +HRBJJVCARICPIB-UHFFFAOYSA-N Clc1ccc(C2=NN(c3ccccc3)C(c3noc(-c4ccccc4)n3)C2)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +VXICDXGVKYGWJX-UHFFFAOYSA-N N/C(=N\O)C1CC(c2ccc(O)cc2)=NN1c1ccccc1 chembl_34 4.0 5.0 4.5 [] [] ['Alkaloids'] gram-negative +DXERNNWGAFRMAU-UHFFFAOYSA-N N/C(=N\O)C1CC(c2ccc(Cl)cc2)=NN1c1ccccc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +NJFFFDGTIRXIMM-UHFFFAOYSA-N COc1ccc(C2=NN(c3ccccc3)C(c3noc(-c4ccc(Cl)cc4)n3)C2)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +WAXUEVKJRNYLDJ-UHFFFAOYSA-N COc1ccccc1-c1nc(C2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)no1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +TXKMJXOCFPPGKI-UHFFFAOYSA-N COc1ccc(C2=NN(c3ccccc3)C(c3noc(-c4ccccc4OC)n3)C2)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KZIPRSQHFKUGDR-UHFFFAOYSA-N Clc1ccc(-c2nc(C3CC(c4ccccc4)=NN3c3ccccc3)no2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YMZDLSPPQDJMLN-UHFFFAOYSA-N COc1ccc(-c2nc(C3CC(c4ccccc4)=NN3c3ccccc3)no2)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +CWUPUOOPPGUMPC-UHFFFAOYSA-N COc1ccc(-c2nc(C3CC(c4ccc(O)cc4)=NN3c3ccccc3)no2)cc1OC chembl_34 5.0 5.0 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +FEXPBIKLYHJYIG-UHFFFAOYSA-N Clc1ccc(C2=NN(c3ccccc3)C(c3noc(-c4ccc(Cl)cc4)n3)C2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PXHFGPKDKKPOQQ-UHFFFAOYSA-N Oc1ccc(C2=NN(c3ccccc3)C(c3noc(-c4ccc(Cl)cc4)n3)C2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LETBBYSSRTVSNH-UHFFFAOYSA-N COc1ccc(-c2nc(C3CC(c4ccc(Cl)cc4)=NN3c3ccccc3)no2)cc1OC chembl_34 5.0 5.0 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +XQLTWKMRFZVPEK-UHFFFAOYSA-N Oc1ccc(C2=NN(c3ccccc3)C(c3noc(-c4ccc(O)cc4)n3)C2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SZUKQVHEWAOSDA-UHFFFAOYSA-N COc1ccc(C2=NN(c3ccccc3)C(c3noc(-c4ccc(OC)c(OC)c4)n3)C2)cc1 chembl_34 5.0 5.0 5.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +OENVQZOJWRILJB-UHFFFAOYSA-N COc1cc(-c2nc(C3CC(c4ccc(O)cc4)=NN3c3ccccc3)no2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +CAUUFBLUKWCPPU-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HKHUAOQDNYGSEE-UHFFFAOYSA-N Cl.N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCNC2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FLKJFTUXYZONFC-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)c(Cl)cc3Cl)c2C#N)C1 chembl_34 4.0 gram-positive +GQDSSMYGVJVPGO-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCC(O)CC3)c(Cl)cc2Cl)sc2c1CCCC2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ACYDOBFWWKPSII-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)c(Cl)cc2Cl)sc2c1CCCC2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JMCVGASJAJMFPN-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCCC2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CKUINCXQEPVQMB-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1cc(O)ccc1O)C2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VNXDQGWIGAOODB-UHFFFAOYSA-N COc1cc(CN2CCc3c(sc(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)c(Cl)cc4Cl)c3C#N)C2)cc(OC)c1O chembl_34 5.0 gram-positive +ZGTRFQWAPQHMPH-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CCN(Cc1cccc(O)c1)C2 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BQAPBOBYFZVYEJ-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ccnc3c(CNC(=N)N)ccnc23)cc1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QCIYYUKNPNVICH-UHFFFAOYSA-N CC(=N)NCc1cccc2c(-c3ccc(C(C)(C)C)cc3)ncnc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SMVSNOHPDRZLPF-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ncnc3c(CNC(=N)N)cccc23)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +YAATXUMIRPMHET-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ncnc3c(CN)cccc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FRTFXVPQDPHIPB-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cnc3c(CNC(=N)N)cccc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JKXGXYBLWAGLFU-UHFFFAOYSA-N CC(C)(C)c1cccc(-c2cnc3c(CNC(=N)N)cccc3n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AXJSPJLEUZHYCF-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cc(C(=O)NCCN)cc(-c3cnc4ccccc4n3)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VBEWOOOJWIRBRY-UHFFFAOYSA-N C[n+]1cc(-c2cc(C(=O)NCCO)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21.[I-] chembl_34 5.0 gram-positive +RIDQOUWMZPAKSJ-UHFFFAOYSA-N C[n+]1cc(-c2cc(C(N)=O)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21.[I-] chembl_34 5.5 gram-positive +VFXZPSRGBGCMFB-UHFFFAOYSA-M COC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2c[n+](C)c3ccccc3n2)c1.[I-] chembl_34 5.5 gram-positive +SNGUDPOADJAYBK-UHFFFAOYSA-M C[n+]1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc21.[I-] chembl_34 5.5 gram-positive +JEHZURWTDJECNR-UHFFFAOYSA-M C[n+]1cc(-c2cccc(C(C)(C)C)c2)nc2ccccc21.[I-] chembl_34 5.5 gram-positive +XOBCKADZWXZPKT-UHFFFAOYSA-M C[n+]1cc(-c2cccc(-c3ccccc3)c2)nc2ccccc21.[I-] chembl_34 5.5 gram-positive +BAJSCPAXCLLORH-UHFFFAOYSA-M C[n+]1cc(-c2cccc(F)c2)nc2ccccc21.[I-] chembl_34 4.5 gram-positive +NVPADOLJCLBOMC-UHFFFAOYSA-M C[n+]1cc(-c2ccccc2)nc2ccccc21.[I-] chembl_34 5.0 gram-positive +CMOYKDMOEKAUIC-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cccc3c(CNC(=N)N)ncnc23)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +KETAJGFQEVXMLG-UHFFFAOYSA-M C[n+]1ccnc2ccccc21.[I-] chembl_34 4.0 gram-positive +JSUODCGFALNEPD-UHFFFAOYSA-N COc1ccccc1-n1c(S)nnc1-c1csc(N)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AORDZTKNRXEYHD-UHFFFAOYSA-N COc1ccccc1-n1c(S)nnc1-c1csc(N(C(C)=O)C(C)=O)n1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +ZGZXYLMBZYLZOY-UHFFFAOYSA-N CC(=O)N(C(C)=O)c1nc(-c2nnc(S)n2-c2ccc(Cl)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DWGRKPJMGVTTSH-UHFFFAOYSA-N S=C(Nc1ccccc1)Nc1nc(-c2nnc(S)n2-c2ccc(Oc3ccccc3)cc2)cs1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +IQVDUYFTRWLLQN-UHFFFAOYSA-N CC(=O)N(C(C)=O)c1nc(-c2nnc(S)n2-c2ccc(Oc3ccccc3)cc2)cs1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +CEGOIQFEJZEZDB-UHFFFAOYSA-N Nc1nc(-c2nnc(S)n2-c2ccc(Oc3ccccc3)cc2)cs1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AGPFKGFEOWLSDM-UHFFFAOYSA-N COc1ccccc1-n1c(S)nnc1-c1csc(NC(=S)Nc2ccccc2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +IPWQXZXIRRXLCO-UHFFFAOYSA-N COc1cncc(-c2cc(-c3cn4cccc(C(N)=O)c4n3)ccn2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XDDZOMZXXVDLJL-UHFFFAOYSA-N COc1cncc(-c2cccc(-c3nc4c(C(N)=O)cccn4n3)c2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IMQXZDOBCHEMHN-UHFFFAOYSA-N COc1cncc(-c2cccc(-c3nc4c(C(N)=O)cccc4[nH]3)c2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XFTXBQWQPGKVAU-UHFFFAOYSA-N COc1cncc(-c2cccc(-c3nc4c(C(N)=O)cccc4o3)c2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PXOBQIMVIKUJED-LJQANCHMSA-N COc1ccn2cc(-c3cccc(-c4cncc(OC[C@H]5CCCO5)c4)c3)nc2c1C(N)=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AJGOXHBGWDCFOT-UHFFFAOYSA-N COc1cncc(-c2cccc(-c3cn4ccc(OC)c(C(N)=O)c4n3)c2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PZZWGIDAIWPQNB-UHFFFAOYSA-N CCN(CC)CCNC(=O)c1cccn2cc(-c3cccc(-c4cncc(OC)c4)c3)nc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FUXXIONUWXKZIU-UHFFFAOYSA-N CNC(=O)c1cccn2cc(-c3cccc(-c4cncc(OC)c4)c3)nc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CSKAXLGKCFRTDB-UHFFFAOYSA-N CN(C)CCOc1cncc(-c2cccc(-c3cn4cccc(C(N)=O)c4n3)c2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DHLJXELTUGVBOO-LJQANCHMSA-N NC(=O)c1cccn2cc(-c3cccc(-c4cncc(OC[C@H]5CCCO5)c4)c3)nc12 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MIVGSGORKRRJPI-UHFFFAOYSA-N COc1cncc(-c2cccc(-c3cn4cccc(C(N)=O)c4n3)c2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RMCZZWQDJCMTQG-UHFFFAOYSA-N COc1cccc(-c2cccc(-c3cn4cccc(C(N)=O)c4n3)c2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RHMMYGMRSFJMML-UHFFFAOYSA-N NC(=O)c1cccn2cc(-c3cccc(-c4cccc(F)c4)c3)nc12 chembl_34 5.0 [] [] [] acid-fast +OTKSERCJAREKSR-SFHVURJKSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNS(=O)(=O)c5cccs5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WNLIZORDJIBEOY-KRWDZBQOSA-N O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WQKVLDCJNBVYPK-SFHVURJKSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5ccco5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WBZZFJGRXRXNHY-KRWDZBQOSA-N O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQFAZWJPUQTVII-SFHVURJKSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5cccs5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VGMJOLBOXHJWQK-KRWDZBQOSA-N O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cccs1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DVDSQLDHVLSJPN-FQEVSTJZSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5cccnc5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ORAVPLQAFHMFSC-IBGZPJMESA-N O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cccnc1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MKPKDURMEAJEOQ-NRFANRHFSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 6.0 gram-positive +LKLQMNWBEQSGSX-FQEVSTJZSA-N O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 7.0 gram-negative +QQZDBORMGXTVQE-NRFANRHFSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5ccccc5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTSUIQRVNQSAAB-YMXDCFFPSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)C5CCCO5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WCDWGQHZKRFCDM-DIMJTDRSSA-N O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)C1CCCO1 chembl_34 5.0 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUQXJXAOMZNUDR-SFHVURJKSA-N CCOC(=O)CC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GYYSKDQBBBKTNX-KRWDZBQOSA-N CCOC(=O)CC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WWILTQAOCCMGQV-HNNXBMFYSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)C(Cl)Cl)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LJQVAYQRVDASPZ-HNNXBMFYSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)C(F)(F)F)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XUIFMEUZRFZPAX-KRWDZBQOSA-N CC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DVTLAWTULZBPLJ-INIZCTEOSA-N CC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LMSKZADFYJZRJA-SFHVURJKSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)OC(C)(C)C)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GTERFLVXXALSOR-KRWDZBQOSA-N CC(C)(C)OC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LYLOWDWVPADGFV-FQEVSTJZSA-N O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1ccccc1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NIXBPCJTGVVCLX-KRWDZBQOSA-N Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5ccc([N+](=O)[O-])o5)CC4)c(F)c3)C(=O)O2)nn1 chembl_34 7.0 6.0 gram-positive +UHARMEUETQPCPL-INIZCTEOSA-N O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 6.0 gram-positive +OBLPKUJYKRQMGL-UHFFFAOYSA-N CCOC(=O)CC(=N)N(NC(=O)CC#N)c1nc(-c2ccccc2)c(C#N)c(=O)n1C chembl_34 4.0 4.0 fungi +GGWAZFVFFVPXQT-UHFFFAOYSA-N N#Cc1c(-c2ccco2)nc(SCC(O)CN2CCOCC2)nc1N1CCOCC1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XVBPHNRNGMNJTB-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)nc(SCC(O)CN2CCOCC2)nc1N1CCOCC1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PLQKZXQQLALJNC-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O chembl_34 5.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HYHKEFDLPHDOTI-UHFFFAOYSA-N CCN(CC)CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 chembl_34 5.0 4.0 4.0 gram-positive +JJXOUIBMDVRXIV-UHFFFAOYSA-N N#Cc1c(N2CCN(Cc3ccccc3)CC2)nc(=S)[nH]c1-c1ccco1 chembl_34 5.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZDTACGCRWVVCDJ-UHFFFAOYSA-N N#Cc1c(-c2ccco2)nc(SCC2CO2)[nH]c1=O chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +JYNZPAVLSQYAEY-UHFFFAOYSA-N N#Cc1c(Cl)nc(SCC2CO2)nc1-c1ccccc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +IOCPSQFTUSZJNM-UHFFFAOYSA-N Cn1c(NN)nc(-c2ccco2)c(C#N)c1=O chembl_34 4.0 gram-negative +BNGDADNYXZMGJZ-UHFFFAOYSA-N Cn1c(N2CCCCC2)nc(-c2ccccc2)c(C#N)c1=O chembl_34 4.0 gram-negative +VSAKVOHSXMZTOE-UHFFFAOYSA-N COc1ccc(NC(=O)CSc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1 chembl_34 4.0 gram-negative +NGODTEODFLDQHP-UHFFFAOYSA-N COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 chembl_34 4.0 gram-negative +RREGOGDKQPNONJ-UHFFFAOYSA-N N#Cc1c(N2CCN(Cc3ccccc3)CC2)nc(=S)[nH]c1-c1ccccc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +VMJMXGMQXIBFGN-UHFFFAOYSA-N N#Cc1c(N2CCCCC2)nc(=S)[nH]c1-c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +MNLBQXRHEKOUCM-UHFFFAOYSA-N N#Cc1c(N2CCCCC2)nc(=S)[nH]c1-c1ccccc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +VYGRDYUATGUHGI-UHFFFAOYSA-N N#Cc1c(N2CCOCC2)nc(=S)[nH]c1-c1ccco1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YCPRAJZXZIBWFZ-UHFFFAOYSA-N N#Cc1c(Cl)nc(=S)[nH]c1-c1ccccc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YCDJLQBONRDUES-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)nc(SCC2CO2)[nH]c1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +NASUXDVGVOXDOR-UHFFFAOYSA-N N#Cc1c(-c2ccco2)[nH]c(=S)[nH]c1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +WJTABARKGSXEHG-UHFFFAOYSA-N Cn1c(-n2[nH]c3c(c2=O)C(=O)CC(=O)O3)nc(-c2ccccc2)c(C#N)c1=O chembl_34 4.0 gram-negative +TYSRIGUUUQSPKL-UHFFFAOYSA-N Cn1c(N2CCN(Cc3ccccc3)CC2)nc(-c2ccccc2)c(C#N)c1=O chembl_34 4.0 gram-negative +SDMUIQROCVXIFJ-UHFFFAOYSA-N N#Cc1c(-c2ccco2)nc(SCC(=O)Nc2ccc(OCl)cc2)[nH]c1=O chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CCADPJPLVPHEJS-UHFFFAOYSA-N N#Cc1c(N2CCOCC2)nc(=S)[nH]c1-c1ccccc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +VLNNXJIXRUNAER-UHFFFAOYSA-N N#Cc1c(Cl)nc(=S)[nH]c1-c1ccco1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +JVTMMAYBELQCII-UHFFFAOYSA-N CSc1nc(-c2ccco2)c(C#N)c(=O)n1C chembl_34 4.0 gram-positive +KLZMOZOYNLHOPX-UHFFFAOYSA-N N#Cc1c(N2CCCCC2)nc(=S)[nH]c1-c1ccco1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DZZPVUVTGSGLPL-UHFFFAOYSA-N Cc1cc(C)c2c(=O)n(CO)sc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +APMRNRIMJMABMK-QDFBYCJHSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LQWMGBZOSUQREX-FYKVBOCTSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HGKPGUUODASVCC-LHQUDGDWSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LWHRJEXUKQDAEJ-QDFBYCJHSA-N CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IBKSCQQZBQRRAD-FYKVBOCTSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VEOWNSSPPAUVMO-LHQUDGDWSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YIFUSMJSZDEABT-FKMDRVSHSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 8.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RJSVEXYRVRLBJL-FKMDRVSHSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +POVWHEQYBZAJOZ-FKMDRVSHSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KNUYQJIZRXMJHV-YODZJAAPSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FFOZEAJQQNEJAE-YODZJAAPSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 8.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KYBAIDJDPCRMJO-FKMDRVSHSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PIYKBTKFVLUWFV-FKMDRVSHSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NGDPXIDFYKFHOM-PWANQUNESA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 8.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZSYMQQWVICVIMP-FKMDRVSHSA-N C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IABQQJIXFVTHJS-GHWPOFPYSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 8.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XVVQNKJXRYRKQK-XQPMMZTCSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O chembl_34 8.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NLKQUJYMFUXDEF-UHFFFAOYSA-N Nc1ccc(OCc2nc3cc(Br)ccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +KVPZWJVLBMJSIH-UHFFFAOYSA-N Cc1c(F)cccc1S(=O)(=O)n1c(COc2ccc([N+](=O)[O-])cc2)nc2ccc(Br)cc21 chembl_34 4.0 4.0 5.5 acid-fast +CQIUATXJXPPVBI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 chembl_34 4.0 4.0 6.0 acid-fast +CVBSAFPULPUGGM-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2cc(F)ccc2F)cc1 chembl_34 4.0 4.0 4.0 5.0 acid-fast +MIUDHEJKVJUUPR-UHFFFAOYSA-N COc1ccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c(OC)c1 chembl_34 4.0 4.0 4.0 6.0 acid-fast +MVXBYWJXLSBEOX-UHFFFAOYSA-N Cc1c(F)cccc1S(=O)(=O)n1c(COc2ccc([N+](=O)[O-])cc2)nc2cc(Br)ccc21 chembl_34 4.0 4.0 4.0 5.0 acid-fast +JQSVITJMVKIKDH-UHFFFAOYSA-N COc1ccc(OC)c(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c1 chembl_34 4.0 4.0 4.0 6.0 acid-fast +CHFPWXNRLUPZLZ-UHFFFAOYSA-N COc1ccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc32)c(OC)c1 chembl_34 4.0 4.0 6.0 acid-fast +RMIAHRJNAHTQKW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 chembl_34 4.0 4.0 4.0 5.0 acid-fast +UNXMTKHJQYDJBV-UHFFFAOYSA-N COc1ccc(OC)c(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc32)c1 chembl_34 4.0 4.0 4.0 5.0 acid-fast +YBWTVOCSQBBEPH-UHFFFAOYSA-N Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc32)c1 chembl_34 4.0 4.0 5.0 acid-fast +QJFANGDGLXVQPD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccccc2Cl)cc1 chembl_34 4.0 4.0 4.0 fungi +WAPOUQJDEGKVGT-UHFFFAOYSA-N N#Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cc32)c1 chembl_34 4.0 4.0 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +CJUMZEYHVKIVDR-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 4.0 4.0 fungi +AGBABIXMBLSVHO-UHFFFAOYSA-N Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c1 chembl_34 4.0 4.0 4.0 5.5 acid-fast +DBTLDYGLIAALQP-UHFFFAOYSA-N N#Cc1cccc(S(=O)(=O)n2c(COc3ccc([N+](=O)[O-])cc3)nc3cc(Br)ccc32)c1 chembl_34 4.0 4.0 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +YEZNXLAQJCCZPP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 4.5 4.0 5.0 gram-positive +RKDQIBMAGUOATB-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 chembl_34 5.0 5.0 4.0 5.5 acid-fast +XEVZYBZFXPEUBH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccccc2Cl)cc1 chembl_34 5.0 5.0 5.0 6.0 acid-fast +DNZXUIGEHXYHGI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 chembl_34 5.0 4.5 5.0 6.0 acid-fast +IHNGGSPVEAQLDY-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2cc(F)ccc2F)cc1 chembl_34 5.0 4.5 5.0 5.0 fungi +HOWKFTYNXANXCL-UHFFFAOYSA-N CCn1cc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(Cl)cc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OYTLBKKBSAFWDH-UHFFFAOYSA-N CCn1cc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(=O)c2ccc(Cl)cc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BRMAHCSNFONNIR-UHFFFAOYSA-N CCn1cc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(Cl)ccc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SPCKWYLINPSGKT-UHFFFAOYSA-N CCn1cc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DALKUAVLSDASDP-UHFFFAOYSA-N CCn1cc(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(=O)c2ccccc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XLIKKMMRZFLKPV-UHFFFAOYSA-N CCn1cc(C(=O)NN)c(=O)c2cc(F)c(Cl)cc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JRWQTVLXQHRTOH-UHFFFAOYSA-N CCn1cc(C(=O)NN)c(=O)c2ccc(Cl)cc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BTCJAIKYQBMUOS-UHFFFAOYSA-N CCn1cc(C(=O)NN)c(=O)c2cc(Cl)ccc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BQJYEHOKVKARSW-UHFFFAOYSA-N CCn1cc(C(=O)NN)c(=O)c2cc(F)ccc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ADDJFWHNHDPMFH-UHFFFAOYSA-N CCn1cc(C(=O)NN)c(=O)c2ccccc21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +USMLMJGLDDOVEI-PLYBKPSTSA-N C[C@H]1c2ccc(N)c(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 chembl_34, spark 5.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HUIGTUOWZGAVHL-SAWPYZDBSA-N CON(CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)C1OC[C@H](O)[C@@H]1O chembl_34, spark 4.0 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ORSHVJKTRLRIAW-JEQHZVMPSA-N CON(CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)C1OC[C@@H](O)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +AIMDETINAQPCES-ICZJHBKASA-N CON(CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 4.0 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +AIMDETINAQPCES-DWZSIVOYSA-N CON(CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N chembl_34, spark 4.0 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ASQTXDXTJQOMGF-BMSKDBONSA-N CON(CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)C1O[C@H](CO)[C@@H](O)[C@H](OC(C)C(=O)O)[C@H]1NC(C)=O chembl_34, spark 5.0 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GQBLGKWQGMJKAL-HYZWEKLTSA-N CON(CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C(F)(F)F chembl_34, spark 5.0 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WLIIRRSLUNWTNE-DQHSBORUSA-N CON(CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1CC[C@H](N(C)C)[C@@H](C)O1 chembl_34, spark 5.0 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JIAPKWLVQONBLJ-GYNGFFHFSA-N C=CCOC(=O)N[C@H]1C(N(CC(=O)Nc2ccc3c(c2O)C(=O)C2=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@@H]2[C@H]3C)OC)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34, spark 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AIMDETINAQPCES-ZSQZEWLCSA-N CON(CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BJYZLQVUQXVZRN-XPEKFKQWSA-N CONCC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]1[C@H]2C chembl_34, spark 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NSEKSRWWQUGVJF-UHFFFAOYSA-N CCCCCCCCCC(O)CN chembl_34 5.0 5.0 5.0 ['Fatty alcohols', 'Sphingoid bases'] ['Sphingolipids', 'Fatty acyls'] ['Fatty acids'] fungi +RHADJXTUZFCBCB-JXMROGBWSA-N CCOc1ccc(/C=C/C(N)(S)NNC(=O)c2ccncc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OEFSBIXXZDSFIN-RMKNXTFCSA-N COc1ccc(/C=C/C(N)(S)NNC(=O)c2ccncc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HUXZIUQXDUAXRK-RMKNXTFCSA-N Cc1ccc(/C=C/C(N)(S)NNC(=O)c2ccncc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FDHCZUVBMJWIDW-VMPITWQZSA-N NC(S)(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XOTFACJDPHNNJM-RMKNXTFCSA-N NC(S)(/C=C/c1ccccc1)NNC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WYFBQFDTUFAXGP-JWGURIENSA-N O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C2/CCc3ccccc32)cc1 chembl_34, spark 5.0 5.0 4.5 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WRUVLENYVFERCQ-LPYMAVHISA-N C/C(=N\NC(=S)Nc1ccc(C(=O)NCC(=O)O)cc1)c1ccc(C)cc1 chembl_34, spark 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KNSLKGMYEBQBLC-AWQFTUOYSA-N O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C/c2ccc(F)cc2)cc1 chembl_34, spark 5.0 5.0 4.5 [] [] [] gram-positive +ZXTPMSOMYAKCSC-OFNKIYASSA-N C[C@](O)(c1c[nH]nn1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO chembl_34, spark 7.0 gram-negative +CXPNZJDYPDDMKA-SQHAQQRYSA-N C[C@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO chembl_34, spark 7.0 gram-negative +CXPNZJDYPDDMKA-SHQCIBLASA-N C[C@@](O)(c1ccc(O)cc1)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO chembl_34, spark 5.5 gram-negative +WYPQPFTULGRIPE-ZEQRLZLVSA-N Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](O)c3ccc(O)cc3)cc2)cc1 chembl_34, spark 6.5 gram-negative +BVXIIMHLVQYWLH-DEOSSOPVSA-N Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NO)cc2)cc1 chembl_34, spark 5.5 gram-negative +AEXNUUIGAXOZGM-NRFANRHFSA-N Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)NO)cc2)cc1 chembl_34, spark 5.5 gram-negative +WYPQPFTULGRIPE-BJKOFHAPSA-N Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)[C@H](O)c3ccc(O)cc3)cc2)cc1 chembl_34, spark 5.5 gram-negative +ROIVABFHSXMBKG-SANMLTNESA-N Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NO)cc2)cc1 chembl_34, spark 6.0 gram-negative +MWEYBTUTJDDAJR-DEOSSOPVSA-N Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NO)cc2)cc1 chembl_34, spark 6.5 gram-negative +WZJSLDUJYLGYEG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccc(OC)cc1 chembl_34 5.5 fungi +NGRNDAUNVFCGGQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 chembl_34 6.0 fungi +SOLQENRMPNVMAI-UHFFFAOYSA-N CCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1 chembl_34 5.0 fungi +BANKRNWBGKQIKO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1 chembl_34 5.5 fungi +SJPDMWKIWPYNID-DARPEHSRSA-N CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C/C=C/c1ccccc1 chembl_34 5.5 fungi +HZDIKAWEIPUTQC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccc(Br)cc1 chembl_34 5.0 fungi +FXYJALGDYRHCBJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccc(Cl)cc1 chembl_34 5.0 fungi +NRBBNTRQNAGDOT-SOUVJXGZSA-N Cc1ccc(C(=O)[C@H]2C[C@H](C(=O)OCC(F)(F)F)[C@@H]3C=CC=NN23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WJTYOIORLHHKMS-CAOSSQGBSA-N CCOC(=O)[C@H]1[C@H](C(F)(F)F)[C@@H]2C=CC=NN2[C@H]1C(=O)c1ccc(C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YVHMAHUEMHBROC-UHFFFAOYSA-N CCOC(=O)c1c(C(F)(F)F)c2cccnn2c1C(=O)c1ccc(C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IRHPJFWODHUCOC-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2nn(CNc3cccc(C)c3)c(=S)o2)s1 chembl_34, spark 3.0 3.75 3.0 [] [] ['Alkaloids'] gram-negative +WILLDCNRZRQXME-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2nn(CNc3ccccc3[N+](=O)[O-])c(=S)o2)s1 chembl_34, spark 4.0 3.25 3.0 gram-positive +AVFUZIWVNVVUCR-UHFFFAOYSA-N COc1cccc(NCn2nc(-c3sc(NC(C)=O)nc3C)oc2=S)c1 chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +OTPNQYXGBQLEMI-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2nn(CNc3ccccc3F)c(=S)o2)s1 chembl_34, spark 4.0 3.75 3.0 [] [] ['Alkaloids'] gram-positive +RHHUIAGWIUQINV-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2nn(CNc3ccccc3C)c(=S)o2)s1 chembl_34, spark 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +FGTLYJHAQDHHJX-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2nn(CNc3ccc(F)cc3)c(=S)o2)s1 chembl_34, spark 5.0 5.0 3.0 [] [] ['Alkaloids'] gram-positive +HAYBQIUJZMSRMM-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2nn(CNc3cccc(F)c3)c(=S)o2)s1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +SVIBXDGPFQXDGK-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2nn(CNc3ccc(C)cc3)c(=S)o2)s1 chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +LTUHZZOYVZYSMQ-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2nn(CNc3ccc([N+](=O)[O-])cc3)c(=S)o2)s1 chembl_34, spark 5.0 5.0 4.0 gram-positive +OQKIBYOHOPHFFF-UHFFFAOYSA-N CC(=O)Nc1nc(C)c(-c2nn(CNc3cccc([N+](=O)[O-])c3)c(=S)o2)s1 chembl_34, spark 4.0 4.0 4.0 fungi +BFYYHTLFOKRGOW-UHFFFAOYSA-N COc1ccccc1NCn1nc(-c2sc(NC(C)=O)nc2C)oc1=S chembl_34, spark 3.0 3.25 4.0 [] [] ['Alkaloids'] fungi +LZSWFJPQLJQAOU-UHFFFAOYSA-N COc1ccc(NCn2nc(-c3sc(NC(C)=O)nc3C)oc2=S)cc1 chembl_34, spark 3.0 3.0 5.0 [] [] ['Alkaloids'] fungi +WMNRPPHWPTUHLV-FJRLEYQISA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CSCCOCCSSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c4ccc([N+](=O)[O-])cc4)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 4.5 5.0 gram-positive +NZVODMXEHSJSGV-VLMCIDERSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c4ccc([N+](=O)[O-])cc4)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 4.0 5.0 gram-positive +ZWWDTHPQQGYQFN-GXXNRNNYSA-N CCC[C@@H]1C[C@@H](C(=O)NC([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)SCCOCCSSCCOCCSC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)N(C)C1 chembl_34 5.0 4.5 5.0 [] [] ['Carbohydrates'] gram-positive +DRKCFEIKVASKQV-DHDHKMQLSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CSCCOCCSSCCOCCSC[C@H]4O[C@@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6O[C@H](CN)[C@@H](O)C[C@H]6N)[C@@H](N)C[C@H]5N)[C@H](O)[C@@H](N)[C@@H]4O)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 4.0 5.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +KWRNJIKBZOIYEV-UKRRQHHQSA-N O=C(CSCCOCCS)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +RQLNCHYBLIFRLS-AAAIZHQZSA-N CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)SCCOCCS)N(C)C1 chembl_34 5.0 4.0 4.0 [] [] ['Polyketides'] gram-positive +MHWSBERPVMZXTO-SBVADMICSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CSCCOCCS)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 4.0 4.5 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +BALRMNAVZZUKEJ-AXGDJOGJSA-N CCC[C@@H]1C[C@@H](C(=O)NC([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)SCCOCCSSCCOCCSCC(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)N(C)C1 chembl_34 6.0 4.5 5.0 gram-positive +RUZLHYIFKXZKEC-LZXSUSGUSA-N CCC[C@@H]1C[C@@H](C(=O)NC([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)SCCOCCSCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)N(C)C1 chembl_34 5.0 4.5 gram-positive +WVOGVGCNUSTBOS-FAAPXGEQSA-N CCC[C@@H]1C[C@@H](C(=O)NC([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)SCCOCCSSCCOCCS[C@H](C)C(NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 chembl_34 6.0 4.5 5.0 [] [] ['Polyketides'] gram-positive +YQMPZAKGPBMFNO-OIWKEWRZSA-N O=C(CSCCOCCSSCCOCCSCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.5 gram-negative +UCALXPDVSZSWOK-HMAPJEAMSA-N COc1ccc(/C=N\NC(=O)CN2CCN(c3ccccc3OC)CC2)cc1O chembl_34, spark 5.0 5.0 4.5 5.0 [] [] ['Alkaloids'] gram-positive +AZSWHOXEAVTVHM-STZFKDTASA-N COc1ccccc1N1CCN(CC(=O)N/N=C\c2ccccc2O)CC1 chembl_34, spark 5.0 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +NAGUGEVKZHNKLW-CWAJCWQHSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(/N=c5\sc(-c6ccc(Cl)cc6)cn5Cc5ccccc5)cc4F)CC3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +AFVMSVAZPVMHST-IKPAITLHSA-N CCN1CC(=O)S/C1=N\c1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c(F)c1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QLDMZLNBQRNWAK-JCUPVDEDSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(/N=C5\SC(=O)CN5Cc5ccccc5)cc4F)CC3)cc21 chembl_34, spark 4.0 4.75 4.0 4.0 [] [] ['Alkaloids'] gram-negative +JDLVUDGWHAFKQH-UHFFFAOYSA-N CCNC(=S)Nc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c(F)c1 chembl_34, spark 3.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GCLNQSMYGPFVMY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(NC(=O)NCc5ccccc5)cc4F)CC3)cc21 chembl_34, spark 3.0 4.0 3.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JNIKAMGWVYNBJW-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(NC(=S)NCc5ccccc5)cc4F)CC3)cc21 chembl_34, spark 5.5 6.0 [] [] ['Alkaloids'] acid-fast +INKFOZHHHWHYGA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCl)CC3)cc21 chembl_34, spark 7.0 6.5 6.0 [] [] ['Alkaloids'] gram-positive +ANKXUIGLFIDOTJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(N)cc4F)CC3)cc21 chembl_34, spark 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WGUQAPQQAGIQSV-FJSCPDHXSA-N CCn1cc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c(F)c1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +PHLRKXRSFPKSEM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(NC(=S)NCCCN5CCOCC5)cc4F)CC3)cc21 chembl_34, spark 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YQSHXMFQEXUAPQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)cc21 chembl_34, spark 4.5 gram-negative +WMQUISBKVHJXSZ-UHFFFAOYSA-N Cc1ccccc1C(=O)NCC(=O)OCCn1c(=O)c2ccccc2n(C)c1=O chembl_34 4.0 4.0 3.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZZTLMZNLLNTFNV-UHFFFAOYSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccc(F)cc2)c(=O)c2ccccc21 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AIEDOKUQKVRQOC-UHFFFAOYSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)c2cccc(F)c2)c(=O)c2ccccc21 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UEUDEIFZKRMDBV-QXMHVHEDSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)/C=C\c2ccccc2)c(=O)c2ccccc21 chembl_34 4.5 5.0 3.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CCCMKKRWOHFSOW-UHFFFAOYSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)c2cccs2)c(=O)c2ccccc21 chembl_34 4.0 4.0 3.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WMLRZPTYVLLYBX-UHFFFAOYSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccco2)c(=O)c2ccccc21 chembl_34 4.5 4.5 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZNOKWOHHSQXEKM-UHFFFAOYSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccc(Cl)cc2)c(=O)c2ccccc21 chembl_34 4.0 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YCCVGLHCWSFINN-UHFFFAOYSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c(=O)c2ccccc21 chembl_34 4.0 4.0 4.0 fungi +OARFXTAPBFCISR-UHFFFAOYSA-N Cc1ccc(C(=O)NCC(=O)OCCn2c(=O)c3ccccc3n(C)c2=O)cc1 chembl_34 3.5 3.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WZOKNTOZQVOZQE-UHFFFAOYSA-N COc1ccc(C(=O)NCC(=O)OCCn2c(=O)c3ccccc3n(C)c2=O)cc1 chembl_34 4.0 3.5 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CWTBIOIYROCCKN-UHFFFAOYSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc21 chembl_34 4.0 4.0 3.5 gram-positive +DCAQMDWRSRXXAC-UHFFFAOYSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccccc2Cl)c(=O)c2ccccc21 chembl_34 4.0 3.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IOMIDMDXNKZIOK-UHFFFAOYSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccccc2)c(=O)c2ccccc21 chembl_34 3.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FJKMFSCJXXHGEU-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2Br)CC1c1cc(Cl)c2oc(S)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SVJYXHZBQURIEI-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1cc(Cl)c2oc(S)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XWQUMDJGTQJCHP-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2Br)CC1c1ccc2oc(S)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DGRYYSLCJHQTBD-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1ccc2oc(S)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FFIXOEZXWQBTET-UHFFFAOYSA-N COc1cc(C2CC(c3ccccc3Br)=NN2C(C)=O)cc2nc(S)oc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GWQCMIBMXSKWOA-UHFFFAOYSA-N COc1cc(C2CC(c3ccc(F)cc3)=NN2C(C)=O)cc2nc(S)oc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LJAGQMODSPDEPY-UHFFFAOYSA-N COc1cc(C2CC(c3ccc(Cl)cc3Cl)=NN2C(C)=O)cc2nc(S)oc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MTWMZUIDZHSMTM-UHFFFAOYSA-N COc1cc(C2CC(c3ccccc3)=NN2C(C)=O)cc2nc(S)oc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UROKNUHHYBYADL-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2Br)CC1c1cc(Cl)c2oc(N)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MWRBYTBKNVATAC-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1cc(Cl)c2oc(N)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DKYFGQRGFNJARU-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2Br)CC1c1ccc2oc(N)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BKEXSGHGVGZNOV-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1ccc2oc(N)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JNAKHNJVOVQNJY-UHFFFAOYSA-N COc1cc(C2CC(c3ccccc3Br)=NN2C(C)=O)cc2nc(N)oc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VSUKXNHJUZDKAB-UHFFFAOYSA-N COc1cc(C2CC(c3ccc(F)cc3)=NN2C(C)=O)cc2nc(N)oc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BUQWAEDDCJYTLE-UHFFFAOYSA-N COc1cc(C2CC(c3ccc(Cl)cc3Cl)=NN2C(C)=O)cc2nc(N)oc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UZBGNFJRRXGMOV-UHFFFAOYSA-N COc1cc(C2CC(c3ccccc3)=NN2C(C)=O)cc2nc(N)oc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LVZLFLVTXYRPFO-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2Br)CC1c1cc(N)c(O)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SMQDAJUOZSTFMU-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1cc(N)c(O)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FQMLPINNAFIFDA-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2Br)CC1c1ccc(O)c(N)c1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +HKHPSWPNAPYTEJ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1ccc(O)c(N)c1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +AGJZFKGWLJKLMK-UHFFFAOYSA-N COc1cc(C2CC(c3ccccc3Br)=NN2C(C)=O)cc(N)c1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NZFABRRSHWDSDO-UHFFFAOYSA-N COc1cc(C2CC(c3ccc(F)cc3)=NN2C(C)=O)cc(N)c1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BOEJWVQCPPEZML-UHFFFAOYSA-N COc1cc(C2CC(c3ccc(Cl)cc3Cl)=NN2C(C)=O)cc(N)c1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NESRLVBIGNYUFJ-UHFFFAOYSA-N COc1cc(C2CC(c3ccccc3)=NN2C(C)=O)cc(N)c1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VRARNXIVPHOALP-SQRPBOIWSA-N COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1 chembl_34, spark 9.0 8.0 [] [] ['Alkaloids'] gram-positive +STJYMKNNSABJJZ-SQRPBOIWSA-N COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1 chembl_34, spark 9.0 8.0 [] [] ['Alkaloids'] gram-positive +VQIOYVHLFZXJKX-LHGREFERSA-N COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34, spark 9.0 8.0 [] [] ['Alkaloids'] gram-positive +TVDNDLRKUKVCCR-SHTZXODSSA-N COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 chembl_34, spark 10.0 9.5 [] [] ['Alkaloids'] gram-positive +DRXUTILJOGAOMV-LHGREFERSA-N COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1 chembl_34, spark 7.0 8.0 [] [] ['Alkaloids'] gram-negative +DGQXHLCSQRKIHE-LHGREFERSA-N COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1 chembl_34, spark 10.0 8.0 [] [] ['Alkaloids'] gram-positive +PEKRPORMYGTOHQ-VGRWIXQOSA-N COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1 chembl_34, spark 10.0 8.0 [] [] ['Alkaloids'] gram-positive +FHTDGAZUCMURNX-USQCNKNISA-N COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34, spark 9.0 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PSWGGCHTEAIXLM-IEBWSBKVSA-N COc1ccc2nccc(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34, spark 9.0 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RTOQIVZKRLNFIE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)nc21 chembl_34 5.0 5.0 [] [] ['Polyketides'] gram-positive +GFYVUUIDAYNQRN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)C(C)C3)c(F)c21 chembl_34 5.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AYCLMSCCPXAMAU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)cc21 chembl_34 6.0 6.0 [] [] [] gram-positive +OQOMYEWEALVBDN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21 chembl_34 5.5 6.0 [] [] ['Polyketides'] gram-negative +MPYXQUQKKJUBCI-UHFFFAOYSA-N COc1c(N2CCN(Cc3oc(CCl)cc(=O)c3O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AJXHJDZYRIKNHL-UHFFFAOYSA-N COc1c(N2CCN(Cc3oc(CO)cc(=O)c3O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +WJHLIRSUMZPOAF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +BVKWGGHMFAEDTA-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OCZXFLPYVJPVBO-KDBXJUNGSA-N COc1cc(F)c2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1 chembl_34, spark 10.0 8.0 [] [] ['Alkaloids'] gram-positive +STVLAIOEZXTGBZ-KBINPUMDSA-N COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 9.0 8.0 [] [] ['Alkaloids'] gram-positive +WCUIUMSVLSFGOF-CVEARBPZSA-N COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 9.0 8.0 [] [] ['Alkaloids'] gram-positive +HPAZHEGIKZGDCM-VGRWIXQOSA-N COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1 chembl_34, spark 10.0 8.0 [] [] ['Alkaloids'] gram-positive +GHHOFTMHPOSKMT-FRALDWEZSA-N COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 9.0 8.0 [] [] ['Alkaloids'] gram-positive +DNYLEYUAAXOKIE-KDBXJUNGSA-N COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1 chembl_34, spark 10.0 8.0 [] [] ['Alkaloids'] gram-positive +GUEBWQFTJDQZMH-VITDHJIUSA-N COc1ccc2nccc([C@@H](O)[C@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 9.0 8.0 [] [] ['Alkaloids'] gram-positive +DSDOZOZJMRNMPG-WBVHZDCISA-N COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34, spark 8.5 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZFHGPRXWTHXFEG-LHGREFERSA-N COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34, spark 11.0 8.0 [] [] ['Alkaloids'] gram-positive +NBVFLYCKGZUYNY-NYIVEISTSA-N COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 10.0 9.0 [] [] ['Alkaloids'] gram-positive +XTVIZXPGQNSAAD-MUBUASPDSA-N COc1ccc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 10.0 9.0 [] [] ['Alkaloids'] gram-positive +ZIEKVRDXDUZMKV-QZTJIDSGSA-N COc1ccc2nccc(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 10.0 9.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TWOGVSMCVZUIJI-FRALDWEZSA-N COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 10.0 9.0 [] [] ['Alkaloids'] gram-positive +GUEBWQFTJDQZMH-WCQWESQNSA-N COc1ccc2nccc([C@H](O)[C@@H](O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 11.0 9.0 [] [] ['Alkaloids'] gram-positive +GUEBWQFTJDQZMH-NYIVEISTSA-N COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34 10.0 9.0 [] [] ['Alkaloids'] gram-positive +VVICNROVRMVIAW-IEAUQHRDSA-N COc1ccc2nccc(C(O)C[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 11.0 9.0 [] [] ['Alkaloids'] gram-positive +AUXHQPYDIVPJQT-UHFFFAOYSA-N O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 chembl_34, spark 11.0 9.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GUEBWQFTJDQZMH-DPVYHKBMSA-N COc1ccc2nccc([C@H](O)[C@@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34 9.0 [] [] ['Alkaloids'] gram-positive +ROYGGNJCSVBHRS-ULIAPGIUSA-N COc1ccc2nccc(/C=C/[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34, spark 9.5 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WTWWYEPNQHNZPG-SQRPBOIWSA-N COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1 chembl_34, spark 9.5 8.0 [] [] ['Alkaloids'] gram-positive +NDXWAAKFUDDIDP-PBHICJAKSA-N COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34, spark 9.5 8.0 [] [] ['Alkaloids'] gram-positive +HDUOQGPJPLEPTI-KDOFPFPSSA-N COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34, spark 10.0 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RXUHYHMLLDSVIR-MNQXGVLQSA-N COc1ccc2nccc(C(O)C[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34, spark 10.5 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VOANQHVPQYKEHB-UHFFFAOYSA-N Cn1c(C23CC4CC(CC(C4)C2)C3)nn(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=S chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PATNAKJNOCZXPV-DNSWOBEMSA-N C1CCC(NC2CCCCC2)CC1.CC(C)CCC[C@]1(C)[C@@H](CCC(C)C)C[C@@]2(CCC(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CCC(C)C)=C2O chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +KJVNMVCMFQAPDM-DNSWOBEMSA-N C1CCC(NC2CCCCC2)CC1.CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids', 'Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids', 'Triterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +PBWKYOKRCLSNEK-WDSKDSINSA-N O=C(O)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O chembl_34, spark 4.0 4.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LDIKVMIGZZXMNT-BQBZGAKWSA-N O=C(O)C[C@@H]1NC[C@@H]2CCCN2C1=O chembl_34 4.0 4.0 4.0 [] ['Lysine alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] fungi +JRXWIUPJKZCBRL-UHFFFAOYSA-N CCOc1ccc(NC(=S)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1 chembl_34 4.5 5.0 4.5 4.0 [] [] [] gram-negative +YIMDYFVPMQTXBY-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1 chembl_34 4.5 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +FXLWEAOVZNOZRY-UHFFFAOYSA-N Cc1ccc(NC(=S)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1 chembl_34 4.0 4.0 4.0 4.0 [] [] [] fungi +BURWEPRNQTVYBK-UHFFFAOYSA-N Cc1cccc(Oc2nc(-c3ccc(NC(=S)Nc4ccc(F)cc4)cc3)nc3ccccc23)c1 chembl_34 4.5 4.0 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UTGNJWJLBCVFAV-UHFFFAOYSA-N Cc1cccc(Oc2nc(-c3ccc(NC(=S)Nc4ccc(Br)cc4)cc3)nc3ccccc23)c1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AUULMCXESUNFHR-UHFFFAOYSA-N Cc1cccc(Oc2nc(-c3ccc(NC(=S)Nc4ccc(Cl)cc4)cc3)nc3ccccc23)c1 chembl_34 4.5 5.0 5.0 5.0 [] [] [] fungi +HHEYDZNBRNYVRV-UHFFFAOYSA-N Cc1cccc(Oc2nc(-c3ccc(NC(=S)Nc4ccccc4)cc3)nc3ccccc23)c1 chembl_34 4.0 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XYEHYEGXRMSMCC-UHFFFAOYSA-N CCOc1ccc(NC(=O)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1 chembl_34 4.5 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KMOSPVNPCSPJQZ-UHFFFAOYSA-N COc1ccc(NC(=O)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1 chembl_34 4.5 4.0 4.5 4.0 [] [] [] fungi +RJJYYERKZMGALF-UHFFFAOYSA-N Cc1ccc(NC(=O)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1 chembl_34 4.0 5.0 4.0 4.0 [] [] [] gram-negative +KJQZYVOUJRGKTB-UHFFFAOYSA-N Cc1cccc(Oc2nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc3ccccc23)c1 chembl_34 4.0 4.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DNORJLSQJOUMEE-UHFFFAOYSA-N Cc1cccc(Oc2nc(-c3ccc(NC(=O)Nc4ccc(Br)cc4)cc3)nc3ccccc23)c1 chembl_34 5.0 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GRWDNOPRHDKUER-UHFFFAOYSA-N Cc1cccc(Oc2nc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)nc3ccccc23)c1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CFONQWIDMWSAEA-UHFFFAOYSA-N Cc1cccc(Oc2nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc3ccccc23)c1 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +MOQXASNXHRVCHK-VMPREFPWSA-O CCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 6.0 5.0 gram-positive +RBAFQHQFCFUGMD-ZDCRTTOTSA-O CCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 5.0 gram-positive +VOBUPYDLPAACJI-ZDCRTTOTSA-O CCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 5.0 gram-positive +HFDIMEVJCIQMPD-PTPOIKABSA-N CCCCCCC/C=C/Cn1cncc1C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JNPDVWXZEHIABR-VABKMULXSA-N CCCCCCCCCCn1cncc1C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 4.5 ['Acyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +OLWIWZVZRJSNSP-ZDCRTTOTSA-O CCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 5.0 gram-positive +RRBGOCCOYAKNBF-QKDODKLFSA-O CCCCCCCn1c[n+](CCCCCCC)cc1C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 5.0 gram-positive +JATXYCFPJFQHBQ-XAMSXPGMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC chembl_34, spark 4.5 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VEHQAOYLMIXRLL-UHFFFAOYSA-N c1ccc2c(c1)oc1ccc3oc(-c4ccsc4)cc3c12 chembl_34 4.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HLRPTRJOGBSNSC-UHFFFAOYSA-N Fc1ccc(-c2cc3c(ccc4oc5ccccc5c43)o2)c(F)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HKJSDMRYMYKRJT-UHFFFAOYSA-N FC(F)(F)Oc1ccc(-c2cc3c(ccc4oc5ccccc5c43)o2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BGZDFIHVOUHPRN-UHFFFAOYSA-N CCCCCCc1cc2c(ccc3oc4ccccc4c32)o1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NQEOCWCJEPOTCI-UHFFFAOYSA-N CCCCCc1ccc(-c2cc3c(ccc4oc5ccccc5c43)o2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PQXFNFDFFCJHHF-UHFFFAOYSA-N COc1ccc(-c2cc3c(ccc4oc5ccccc5c43)o2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QECFBYGVWJYDLT-UHFFFAOYSA-N Cc1ccc(-c2cc3c(ccc4oc5ccccc5c43)o2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BXSVCDNFJJWUCA-UHFFFAOYSA-N COc1ccc(-c2cc3c(ccc4oc5ccccc5c43)o2)c(C)c1 chembl_34 6.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LGWGZXIDNPDAQX-UHFFFAOYSA-N Cc1cccc(-c2cc3c(ccc4oc5ccccc5c43)o2)c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +GVKSXDDZIFLXPE-UHFFFAOYSA-N c1ccc(-c2cc3c(ccc4oc5ccccc5c43)o2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PMWGMLYQZNZDMA-FYSMJZIKSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCO[C@@H](CNCc2cc3c(cn2)OCCO3)C1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KOBIBPUAGAZSOZ-LMKMVOKYSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC[C@@H](CNCc2cc3c(cn2)OCCO3)C1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BRRLEXUPLZMMEV-DEOSSOPVSA-N O=c1c(F)cc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SSNWXHCZPMMLPO-DEOSSOPVSA-N O=c1cnc2ccc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IGXSIGRNVNZREP-VWLOTQADSA-N O=c1ccc2ccc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TUEHKJQZIQLUGP-OAHLLOKOSA-N O=c1ccc2ncc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 chembl_34 7.5 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AFSCYOPZXDQKCL-DEOSSOPVSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(F)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 chembl_34 7.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VJVBZXRLYHVXIQ-XMMPIXPASA-N O=c1ccc2ncc(F)c3c2n1C[C@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VJVBZXRLYHVXIQ-DEOSSOPVSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1 chembl_34, spark 6.5 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IUDKWUOOVLAFLU-UZWMFBFFSA-N COc1ccccc1N1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccccc3O)c2=S)CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OBWREXOSGNNMAX-UZWMFBFFSA-N COc1ccccc1N1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccc(O)cc3)c2=S)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MYHKHPSXOKTIGR-AJBULDERSA-N Oc1ccc(/C=N/n2c(C34CC5CC(CC(C5)C3)C4)nn(CN3CCN(c4ccccc4)CC3)c2=S)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BRYTYQCOCFUFQN-WPWMEQJKSA-N CCN1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccc(O)cc3)c2=S)CC1 chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RPAYUOLQRWDEMZ-AJBULDERSA-N Oc1ccccc1/C=N/n1c(C23CC4CC(CC(C4)C2)C3)nn(CN2CCN(c3ccccc3)CC2)c1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CQBLEDUUMUWOHO-WPWMEQJKSA-N CCN1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccccc3O)c2=S)CC1 chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YDGBBXVVQYUIEO-UHFFFAOYSA-N COc1ccccc1N1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(C)c2=S)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JVMDAPALSSGTFY-UHFFFAOYSA-N FC(F)(F)c1ccc(NCn2nc(C34CC5CC(CC(C5)C3)C4)n(-c3ccc(Cl)cc3)c2=S)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GSFOKJACESFECC-UZWMFBFFSA-N Oc1ccccc1/C=N/n1c(C23CC4CC(CC(C4)C2)C3)nn(CN2CCN(Cc3ccccc3)CC2)c1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YFJLDGRVUDWJMB-OGLMXYFKSA-N CCOC(=O)N1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccccc3O)c2=S)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MIQZZFVXZNUOFQ-UHFFFAOYSA-N COc1ccccc1N1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(-c3ccc(Cl)cc3)c2=S)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XIENQECIALYPKT-UHFFFAOYSA-N CCN1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(-c3ccc(Cl)cc3)c2=S)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UCGYPTCBGMRTSX-UHFFFAOYSA-N Cn1c(C23CC4CC(CC(C4)C2)C3)nn(CN2CCN(c3ccccc3)CC2)c1=S chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FFLZEORIUQIGLX-UHFFFAOYSA-N Fc1cccc(F)c1NCn1nc(C23CC4CC(CC(C4)C2)C3)n(-c2ccc(Cl)cc2)c1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GMWGFPDILFWUOX-UHFFFAOYSA-N FC(F)(F)c1ccccc1NCn1nc(C23CC4CC(CC(C4)C2)C3)n(-c2ccc(Cl)cc2)c1=S chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DTPXRTAHSHZGNK-UHFFFAOYSA-N COC(=O)CCSC1=C(N2CCC3(CC2)OCCO3)C(=O)c2ccccc2C1=O chembl_34 3.0 4.0 [] [] ['Polyketides'] acid-fast +UBMCTVIJIPOPHM-UHFFFAOYSA-N CC1CCC(C(C)(C)SC2=C(SC(C)(C)C3CCC(C)CC3=O)C(=O)c3ccccc3C2=O)C(=O)C1 chembl_34 3.0 3.0 [] [] ['Terpenoids'] fungi +GBLXXRGMGVEWML-UHFFFAOYSA-N CSc1ccc(SC2=C(Sc3ccc(SC)cc3)C(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 3.0 4.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] gram-positive +QCKCFGHOQMRVOB-UHFFFAOYSA-N O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2ccccc21 chembl_34 4.0 3.0 4.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +QRTOPJGXZHTYCX-UHFFFAOYSA-N COc1ccc(CSC2=C(SCc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +IQZOICLYDFQWMC-UHFFFAOYSA-N COC(=O)CCSC1=C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C(=O)c2ccccc2C1=O chembl_34 4.0 5.0 [] [] ['Polyketides'] acid-fast +JUHXXBFXGDPQIW-UHFFFAOYSA-N CCCCOC(=O)CCSC1=C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C(=O)c2ccccc2C1=O chembl_34 4.0 [] [] [] acid-fast +UUBUAHAPWHAOPQ-UHFFFAOYSA-N O=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +JVODYFDVTLHXHN-UHFFFAOYSA-N CCCCOC(=O)CCSC1=C(N2CCC3(CC2)OCCO3)C(=O)c2ccccc2C1=O chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +QMBKUAMWXNXYGG-UHFFFAOYSA-N CCOC1=C(N(CC)Cc2cccnc2)C(=O)c2ccccc2C1=O chembl_34 4.0 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HKTMRQQAVNTTRC-UHFFFAOYSA-N O=C1C(Cl)=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)c2ccccc21 chembl_34 5.0 fungi +MHLDIEGTEBFSEK-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(C(F)(F)F)c32)cc1 chembl_34 4.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +MJFUBTQMOCHXMS-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(Cl)cc2Cl)c2c(C(F)(F)F)cccc2c1=O chembl_34 4.0 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-negative +UQCXOACEJPAKSL-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(C(=O)O)c(=O)c3ccc(C(F)(F)F)cc32)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +COZQGKLZKKTMQS-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc2c1=O chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SMPOZEQZYSHCGS-UHFFFAOYSA-N C#CCn1cc(C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 4.0 5.0 5.0 4.0 [] [] [] fungi +VPEXBROGRYNYDX-UHFFFAOYSA-N NNC(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)(F)F)ccc2c1=O chembl_34 4.0 5.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NRQXMXZGXTUUQP-UHFFFAOYSA-N C#CCn1cc(C(=O)OCC)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 4.0 4.5 4.0 4.0 [] [] [] gram-negative +PGECMWXOIYBJQQ-UHFFFAOYSA-N NNC(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2c(C(F)(F)F)cccc2c1=O chembl_34 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VRSNSUBWRIYOHC-UHFFFAOYSA-N C#CCn1cc(C(=O)NN)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 4.0 5.0 5.0 [] [] [] gram-negative +KWMHJBRGORQOTB-UHFFFAOYSA-N CCOC(=O)c1cn(Cc2ccc(C#N)cc2)c2cc(C(F)(F)F)ccc2c1=O chembl_34 4.5 4.0 gram-negative +PPZWVYXTTHOWID-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(C(=O)NN)c(=O)c3cccc(C(F)(F)F)c32)cc1 chembl_34 4.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +WQPNGWGWRWSGJP-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(C(=O)NN)c(=O)c3ccc(C(F)(F)F)cc32)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YUAVPRJEIDEVSG-UHFFFAOYSA-N CCOC(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2c(C(F)(F)F)cccc2c1=O chembl_34 4.0 4.0 4.0 [] [] [] gram-positive +QHPNUEGQPHJYFW-UHFFFAOYSA-N Cc1c(Br)cc(C(C)C)c(O)c1Br chembl_34 3.5 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +KFZXVMNBUMVKLN-UHFFFAOYSA-N Cc1cc(O)c(C(C)C)cc1Cl chembl_34 4.5 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +KRDLOWBDQCRJCQ-UHFFFAOYSA-M COS(=O)(=O)[O-].COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3C1=C2)OCO4 chembl_34 4.0 gram-positive +BRQCAVCIYXIBFK-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1=CNNC(=S)Nc1ccc(Cl)cc1 chembl_34 4.0 3.5 [] [] ['Alkaloids'] gram-positive +IHFPTLWMIKIYEA-UHFFFAOYSA-N CC(=O)NC=C1C(=O)NC(=O)NC1=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZDEBZVXNNMLVIN-UHFFFAOYSA-N N#CC#Cc1cc(F)c(Cl)nc1Cl chembl_34, spark 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VSLZBBOZQNEZHY-UHFFFAOYSA-N CC(C)OC(=O)C#Cc1ccc(Cl)nc1 chembl_34, spark 6.0 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +LLBTWDNOWAHGIQ-UHFFFAOYSA-N CCOC(=O)C#Cc1ccc(Cl)nc1 chembl_34, spark 5.0 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +HQQGRDXQWKYOSS-UHFFFAOYSA-N N#CC#Cc1cccnc1Cl chembl_34, spark 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SHXHUZDFPZDJBL-UHFFFAOYSA-N N#CC#Cc1ccc(Cl)nc1 chembl_34, spark 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YJMRWBFGYRRLNZ-FFUXOBCZSA-N CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@@H]12 chembl_34 4.0 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MLFVDHAMWUGKQO-ZPAJMMDSSA-N CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](OC(=O)/C=C/c2ccccc2)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +YJMRWBFGYRRLNZ-CPBCUCJJSA-N CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]3(C)CC[C@@H](C(C)(C)O)O3)[C@@H]12 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +DOAJFZJEGHSYOI-LEJKDQSTSA-N CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 4.0 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +PYXFVCFISTUSOO-HKUCOEKDSA-N CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C chembl_34 4.0 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CRYHFAYVGUAMGK-VQTDTSAMSA-N CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](OC(=O)c2ccccc2C(=O)O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 5.0 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QGCCUCCCAADKTL-YBGSCLMVSA-N CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 4.0 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CRYHFAYVGUAMGK-PDCSQVAOSA-N CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](OC(=O)c2ccccc2C(=O)O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QGCCUCCCAADKTL-JLEXNYOUSA-N CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MOCDJPYINJXPKU-BDSQRYQESA-N CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ALOOYIBSZJYYLJ-YKXZWKLFSA-N CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MOCDJPYINJXPKU-XZFHKJHYSA-N CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 4.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ALOOYIBSZJYYLJ-BMCDHULJSA-N CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2C(=O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 5.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +DOAJFZJEGHSYOI-BVGXOPESSA-N CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 chembl_34 5.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +HXWLKAXCQLXHML-WGOZWDAUSA-N C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +UZVUSORDFOESJG-UHFFFAOYSA-N Cc1ccc(C(C)C)c(O)c1Br chembl_34 4.0 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +JPFWJDMDPLEUBD-ITJAGOAWSA-N NC(=O)OC[C@H](O)[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(C(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 4.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +DRDJBIUIYVQXIG-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2ccco2)c([N+](=O)[O-])c1N chembl_34 5.0 5.0 fungi +XUMJZIFOZGENCO-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2cccs2)c([N+](=O)[O-])c1N chembl_34 5.0 5.0 fungi +OLZXEIIXJHRBAA-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)cc(-c2ccc[nH]2)c([N+](=O)[O-])c1N chembl_34 5.0 5.0 fungi +NDCJUPSZTIMWMB-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)cc(-c2ccco2)c([N+](=O)[O-])c1N chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZNCTUBNNKUBPEA-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)cc(-c2cccs2)c([N+](=O)[O-])c1N chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OQLOROQGWGGZMY-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)cc(-c2ccc[nH]2)c([N+](=O)[O-])c1N chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZWNBGHJTMVANHH-UHFFFAOYSA-N NCCCOc1ccc(-n2cc(-c3ccc4ccc(-c5cn(-c6ccc(OCCCN)c(OCCCN)c6)nn5)cc4c3)nn2)cc1OCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JGZPFPKCDAXTRP-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-n2cc(-c3ccc4ccc(-c5cn(-c6cc(OCCCN)cc(OCCCN)c6)nn5)cc4c3)nn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +DPQVTNLUIFFTEY-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-n2cc(-c3ccc4c(ccc5cc(-c6cn(-c7cc(OCCCN)cc(OCCCN)c7)nn6)ccc54)c3)nn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RKBAHLRFIORSIR-UHFFFAOYSA-N NCCCOc1cc(-n2cc(-c3ccc4ccc(-c5cn(-c6cc(OCCCN)c(OCCCN)c(OCCCN)c6)nn5)cc4c3)nn2)cc(OCCCN)c1OCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BBPUXLITOZNWQK-UHFFFAOYSA-N NCCCOc1ccc(-n2cc(-c3ccc4ccc(-c5cn(-c6cc(OCCCN)c(OCCCN)c(OCCCN)c6)nn5)cc4c3)nn2)cc1OCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CDUCKVUEYIALDA-UHFFFAOYSA-N NCCCOc1ccc(-n2cc(-c3cccc(-c4cn(-c5ccc(OCCCN)c(OCCCN)c5)nn4)c3)nn2)cc1OCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +UDLVDXMRNHXETQ-UHFFFAOYSA-N NCCCOc1cccc(-n2cc(-c3cccc(-c4cn(-c5cccc(OCCCN)c5)nn4)c3)nn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YTDOBHTYAJAKEE-UHFFFAOYSA-N NCCCOc1cccc(-n2cc(-c3ccc4ccc(-c5cn(-c6cccc(OCCCN)c6)nn5)cc4c3)nn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +NKNUTUSYFFTUFC-UHFFFAOYSA-N NCCCOc1cc(C#Cc2ccc3ccc(C#Cc4cc(OCCCN)cc(OCCCN)c4)cc3c2)cc(OCCCN)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 gram-positive +VLWGRGJLQUZREN-UHFFFAOYSA-N NCCCOc1cc(OCCCN)cc(-c2ccc3ccc(-c4cc(OCCCN)cc(OCCCN)c4)cc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JMRYIHTUYHEVQU-UHFFFAOYSA-N CCn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc([N+](=O)[O-])ccc21 chembl_34 5.0 5.0 4.0 gram-positive +HBRJTIFPQGLFPJ-UHFFFAOYSA-N CCn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc(Br)ccc21 chembl_34 5.0 5.0 4.0 [] [] [] gram-positive +UKIBCGIKAAHGAO-UHFFFAOYSA-N CCn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc(OC)ccc21 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KBZYAHFXSXHHOO-UHFFFAOYSA-N CCn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2ccccc21 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KMWWUXRWXPMPQE-UHFFFAOYSA-N Cn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc([N+](=O)[O-])ccc21 chembl_34 5.0 5.0 4.0 gram-positive +JXXPMMYYKCDUSV-UHFFFAOYSA-N Cn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc(Br)ccc21 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FPCRFECODCLQOY-UHFFFAOYSA-N COc1ccc2c(c1)c(C=C1C(=O)OC(C)(C)OC1=O)cn2C chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FXHKEDRULQVBFW-UHFFFAOYSA-N Cn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2ccccc21 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +HSTGNOVFTYNSCA-UHFFFAOYSA-N CC1(C)OC(=O)C(=Cc2c[nH]c3ccc([N+](=O)[O-])cc23)C(=O)O1 chembl_34 5.0 5.0 5.0 fungi +YFDKYTSWZVLKCX-UHFFFAOYSA-N CC1(C)OC(=O)C(=Cc2c[nH]c3ccc(Br)cc23)C(=O)O1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ALQAUOHUSCEDFL-UHFFFAOYSA-N COc1ccc2[nH]cc(C=C3C(=O)OC(C)(C)OC3=O)c2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QFHDZXBCJFKYRI-UHFFFAOYSA-N CC1(C)OC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)O1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +TYGUTURXHKSOBP-UHFFFAOYSA-N Oc1cc2[nH]c3ccc4c5ccc(Br)cc5[nH]c4c3c2cc1O chembl_34 4.0 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YUFWTBLQRGYGAP-UHFFFAOYSA-N O=c1oc2ccccc2cc1Sc1c(-c2ccc3ccccc3c2)nc2ccccc2c1-c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BJRICDMSNNUEOP-UHFFFAOYSA-N O=c1oc2ccccc2cc1Sc1c(-c2ccc(-c3ccccc3)cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VTOZBCOUHDXNKU-UHFFFAOYSA-N O=c1oc2ccccc2cc1Sc1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 fungi +URNCLBKWXADJAB-UHFFFAOYSA-N COc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2cc3ccccc3oc2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NTHGLYDYJKDZNZ-UHFFFAOYSA-N O=c1oc2ccccc2cc1Sc1c(-c2ccc(Br)cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IMJPHGOXWSOKPQ-UHFFFAOYSA-N O=c1oc2ccccc2cc1Sc1c(-c2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VXPQWMQBKVQART-UHFFFAOYSA-N Cc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2cc3ccccc3oc2=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +APGIJYDFAIYQFE-UHFFFAOYSA-N O=c1oc2ccccc2cc1Sc1c(-c2ccccc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SSLFFCBEPCJBHM-UHFFFAOYSA-N COC(=O)CSc1c(-c2cccc(OC)c2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LYWDAMYZAQUHSN-UHFFFAOYSA-N COC(=O)CSc1c(-c2cccc(Br)c2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +BFFYYKRUEGYZLP-UHFFFAOYSA-N COC(=O)CSc1c(-c2cccc(Cl)c2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XWKFQQPXGJQTGE-UHFFFAOYSA-N COC(=O)CSc1c(-c2ccc3ccccc3c2)nc2ccccc2c1-c1ccccc1 chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RCXZVHJNBSKVLC-UHFFFAOYSA-N COC(=O)CSc1c(-c2ccc(-c3ccccc3)cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 4.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +RJXRMESBDYYTEM-UHFFFAOYSA-N COC(=O)CSc1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 fungi +BPSYUKZKWWGYIW-UHFFFAOYSA-N COC(=O)CSc1c(-c2ccc(OC)cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UMSPEHNYEPTXQN-UHFFFAOYSA-N COC(=O)CSc1c(-c2ccc(Br)cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PIOZZHGVSAYDRZ-UHFFFAOYSA-N COC(=O)CSc1c(-c2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GETNLZUZPZMEJF-UHFFFAOYSA-N COC(=O)CSc1c(-c2ccc(C)cc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RPIIXITXQXTZAR-UHFFFAOYSA-N COC(=O)CSc1c(-c2ccccc2)nc2ccccc2c1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +DXNWIZYZBGUANB-UHFFFAOYSA-N Cn1cc(C(c2ccc(F)cc2)c2cn(C)c3ccc(Br)cc23)c2cc(Br)ccc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZZFAIDHADUKNT-UHFFFAOYSA-N CCOc1ccc2c(c1)OC(C)(C)CC2(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSKYKKNIYOQHIB-UHFFFAOYSA-N COc1ccc2c(c1)OC(C)(C)CC2(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GNVJIKWDFCLHII-UHFFFAOYSA-N CC1(C)CC(c2c[nH]c3ccc(Br)cc23)(c2c[nH]c3ccc(Br)cc23)c2ccc(O)cc2O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LYJMCDZDEYSONI-UHFFFAOYSA-N N#Cc1ccc2[nH]cc(C(c3ccc(F)cc3)c3c[nH]c4ccc(C#N)cc34)c2c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QOCIORHSMZCHRE-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]cc(C(c3ccc(O)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1 chembl_34 6.0 gram-positive +APNJMELRUSUTPG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 chembl_34 5.0 gram-positive +JUWJAINCQUOODJ-UHFFFAOYSA-N Brc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 chembl_34 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PNKONBOGWPVFGH-UHFFFAOYSA-N Clc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHISLSGSRBIKOS-UHFFFAOYSA-N Fc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CSYSUVLFDPFKFN-UHFFFAOYSA-N Brc1ccc2[nH]cc(C(c3ccc4ccccc4c3)c3c[nH]c4ccc(Br)cc34)c2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRKPFLWWDIENIZ-UHFFFAOYSA-N Brc1ccc2[nH]cc(C(c3c[nH]c4ccc(Br)cc34)C3CCCCC3)c2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GIJBLEZLZYNQPQ-UHFFFAOYSA-N CN(C)c1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CNAUBVUJOYTJJM-UHFFFAOYSA-N COc1ccc(Br)cc1C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VRVAJWQPUHFSCK-UHFFFAOYSA-N COc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1OC chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YIXZXOAVQZOEAS-UHFFFAOYSA-N COc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FGLJUTUOWQVOHV-UHFFFAOYSA-N Oc1cccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKBSAYPEOWUCTB-UHFFFAOYSA-N Oc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +STNOGZJCJORZIB-UHFFFAOYSA-N Brc1ccc2[nH]cc(C(c3ccccc3)c3c[nH]c4ccc(Br)cc34)c2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NOGCJFVDWSCXHH-UHFFFAOYSA-N COc1ccc(OC)c(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SQPAGBSWEDEFEU-UHFFFAOYSA-N COc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c(OC)c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTWJFFHHHKTZTJ-UHFFFAOYSA-N COc1cccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1OC chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FODJAQFCVPQHQB-LQKURTRISA-N N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 chembl_34 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SHNUTFDTMGEFAA-LQKURTRISA-N N#Cc1c(-c2cccc([N+](=O)[O-])c2)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 chembl_34 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QUNVLHMZHYKCJL-MUFRIFMGSA-N N#Cc1c(-c2ccc(Cl)cc2)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 chembl_34 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HRIMUVONJXATAJ-MUFRIFMGSA-N N#Cc1c(-c2cccc(Cl)c2)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 chembl_34 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QTXNHSWYBXYIRT-MUFRIFMGSA-N N#Cc1c(-c2ccccc2Cl)cc(-c2nc3ccccc3[nH]2)nc1/N=C/c1ccccc1 chembl_34 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MILAKFJGQVDHRT-UHFFFAOYSA-N CC1COC2(CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 chembl_34 9.0 acid-fast +XSLUWYIHOGVUOP-UHFFFAOYSA-N N#Cc1c(-c2ccc(Cl)cc2O)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 4.0 3.25 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UQRZYIFGDIIKCB-UHFFFAOYSA-N COc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N3C(=O)C(Cl)C3c3ccccc3)c2C#N)cc1 chembl_34, spark 3.5 4.0 3.0 gram-negative +FVDRCAFBEBBQGF-UHFFFAOYSA-N COc1cccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N3C(=O)C(Cl)C3c3ccccc3)c2C#N)c1 chembl_34, spark 3.0 3.75 3.0 gram-negative +SWIVPPUYUJQGAY-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N3C(=O)C(Cl)C3c3ccccc3)c2C#N)cc1 chembl_34, spark 3.5 3.75 3.0 gram-negative +ZNMLHRMEJMKBPU-UHFFFAOYSA-N Cc1cccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N3C(=O)C(Cl)C3c3ccccc3)c2C#N)c1 chembl_34, spark 4.0 3.0 3.0 gram-positive +QHLDEQIQJPJJJX-UHFFFAOYSA-N Cc1ccccc1-c1cc(-c2nc3ccccc3[nH]2)nc(N2C(=O)C(Cl)C2c2ccccc2)c1C#N chembl_34, spark 3.0 3.75 3.0 [] [] ['Alkaloids'] gram-negative +QEZPLPRGVOBXKX-UHFFFAOYSA-N N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 5.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XHTNBKQCCJYWBK-UHFFFAOYSA-N N#Cc1c(-c2cccc([N+](=O)[O-])c2)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 4.5 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RVBWZTPOQQKYOJ-UHFFFAOYSA-N N#Cc1c(-c2ccc(O)cc2)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZIXKJYABEQAWKV-UHFFFAOYSA-N N#Cc1c(-c2cccc(O)c2)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 3.0 3.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +GBEAHOIFAVNWLW-UHFFFAOYSA-N N#Cc1c(-c2ccccc2O)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 3.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HOPJNTAXNFGXMX-UHFFFAOYSA-N N#Cc1c(-c2ccc(Cl)cc2)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 5.0 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RLDQJOSKOZTNAK-UHFFFAOYSA-N N#Cc1c(-c2cccc(Cl)c2)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 4.5 4.25 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SIRBLRUNUZZZHZ-UHFFFAOYSA-N N#Cc1c(-c2ccccc2Cl)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +IUAUQYQJLPKKHM-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)cc(-c2nc3ccccc3[nH]2)nc1N1C(=O)C(Cl)C1c1ccccc1 chembl_34, spark 3.5 3.75 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +UKJXAQYJWFBJPH-RUEKRIFFSA-N CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@H]4C[C@@H](C)C[C@@H](C)[C@@H]4[C@@H]4Oc5ccc(cc5)C[C@@H]5C(=O)NC(=O)[C@H]5C(=O)[C@H]2[C@H]43)[C@H]1C chembl_34 4.5 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +UKJXAQYJWFBJPH-KRSLMJDDSA-N CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@H]4C[C@@H](C)C[C@@H](C)[C@@H]4[C@@H]4Oc5ccc(cc5)C[C@H]5C(=O)NC(=O)[C@@H]5C(=O)[C@H]2[C@H]43)[C@H]1C chembl_34 5.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +NQFJAFJMOUIAAX-IIOHNVOSSA-N CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@H]4C[C@@H](C)C[C@@H](C)[C@@H]4[C@@H]4Oc5ccc(cc5)CC5(O)NC(=O)C6(O[C@H]56)C(=O)[C@H]2[C@H]43)[C@H]1C chembl_34 5.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +NWQBAYVYFDSXNC-YKFWBMAGSA-N CCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1OCCCCCC chembl_34, spark 5.0 5.0 [] [] ['Carbohydrates'] gram-positive +PPBOFDZGLKCMEV-QKOPAVOMSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34, spark 6.0 5.5 [] [] ['Alkaloids', 'Carbohydrates'] gram-positive +RJHGDPRPSHWPPZ-CFQFAMKWSA-N CCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +HKSDVMLUQAHDMC-HSCWEKSHSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCCCCCCc2ccc3ccccc3c2)[C@@H]1O chembl_34, spark 4.0 4.0 [] [] [] gram-positive +QKYDVHKVFANLIK-HFUCYITCSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCCCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCCCCc2ccc3ccccc3c2)[C@@H]1O chembl_34, spark 6.0 5.0 [] [] [] gram-positive +KJIYMTGVSPGHNN-UADGBHTGSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCCCc2ccc3ccccc3c2)[C@@H]1O chembl_34, spark 6.0 5.0 [] [] [] gram-positive +YUOINHFAIUMIFL-NGTUMBJYSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OCc3cccc4ccccc34)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](OCc2cccc3ccccc23)[C@@H]1OCc1cccc2ccccc12 chembl_34, spark 5.0 4.5 [] [] [] gram-positive +BGSMYISTVNBWDO-NGTUMBJYSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3cccc4ccccc34)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2cccc3ccccc23)[C@@H]1OCc1cccc2ccccc12 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +DQJXZVYRJFOZKB-NGTUMBJYSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1OCc1ccc2ccccc2c1 chembl_34, spark 5.0 4.0 [] [] [] gram-positive +KEDMEVCUUPCOEN-NGTUMBJYSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OCc3cccc4ccccc34)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1OCc1ccc2ccccc2c1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +RFEKGQOAUREDCW-MRUDNGBMSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OCc3cccc4ccccc34)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1OCc1cccc2ccccc12 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +HJWKBXFIQHVQEC-MRUDNGBMSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3cccc4ccccc34)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2cccc3ccccc23)[C@@H]1O chembl_34, spark 5.0 4.5 [] [] [] gram-positive +FYZYCWYYLKQZHJ-MRUDNGBMSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1OCc1ccc2ccccc2c1 chembl_34, spark 5.0 4.0 [] [] [] gram-positive +SGJGPYIXRJKGAL-MRUDNGBMSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O chembl_34, spark 5.0 4.0 [] [] [] gram-positive +QPYFWEXLLYKGHK-HRIOJSIXSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCCCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCCCCc2ccc3ccccc3c2)[C@@H]1OCCCCc1ccc2ccccc2c1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +RFOJOIZSBQTSMV-IAGSZELBSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCCCc2ccc3ccccc3c2)[C@@H]1OCCCc1ccc2ccccc2c1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +OLMFCRGKNTZYFZ-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +PCOBVSBGIMRAEM-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +SIOLXMNDWYFRAR-UHFFFAOYSA-N COc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccc([N+](=O)[O-])s1)[n+]2[O-] chembl_34 5.0 acid-fast +RUMYOVDMFQJRJA-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +BQXORJPRQDBJAW-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +ILMQGMWIRZOSQN-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +GJDIEORHWXMUDG-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +SFWJWYKGLCJOQI-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2ccc(F)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +NIQFYKQTMWOTMC-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +YUPMCLUPAWNKKB-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +NBWVKWRKUDTUNU-UHFFFAOYSA-N COc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccc([N+](=O)[O-])o1)[n+]2[O-] chembl_34 5.0 acid-fast +FMTQKPPJPVBEQP-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +IZGBIIISYGXWMW-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2cc(F)ccc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +VZLJEZQIHWVMLZ-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccc(F)cc2[n+]1[O-] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +SOYGVNYEHFMMHG-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +WWUYEWKLTGHAGR-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +ZXZUWOQAZVXCHZ-UHFFFAOYSA-N COc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1cccs1)[n+]2[O-] chembl_34 4.0 acid-fast +JPKQCEQOXVXZPB-UHFFFAOYSA-N Cc1cc2c(cc1C)[n+]([O-])c(NC(=O)c1cccs1)c(C#N)[n+]2[O-] chembl_34 6.0 acid-fast +SPNNNKQDELYENP-UHFFFAOYSA-N Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1cccs1)[n+]2[O-] chembl_34 6.0 acid-fast +SRALZEYSDOLBMG-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +ABFKIEAXVRFCQB-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +MISLMCYOPUKKKA-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +WMBANUHURZVMMK-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +NMFDKGNMBYCRRX-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +XISKMNYPVUNPAY-UHFFFAOYSA-N Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccco1)[n+]2[O-] chembl_34 5.0 acid-fast +DXGNINCOAHRFNG-UHFFFAOYSA-N N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +MEXACIOJDYSEQS-XYOKQWHBSA-N COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN1C(=O)C(=O)c2cc(Br)ccc21 chembl_34 6.0 acid-fast +XDFDLRLKSVYWOR-XYOKQWHBSA-N COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN1C(=O)C(=O)c2cc(F)ccc21 chembl_34 6.0 acid-fast +FQRUBHNQCSZJMW-XYOKQWHBSA-N COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN1C(=O)C(=O)c2cc(Cl)ccc21 chembl_34 6.0 acid-fast +SKQHQRVVACYUIZ-JLHYYAGUSA-N COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN1C(=O)C(=O)c2ccccc21 chembl_34 5.0 acid-fast +YJYQOTBUWDAJLU-XYOKQWHBSA-N COC(=O)/C(=C/c1ccc(Br)cc1)CN1C(=O)C(=O)c2cc(Br)ccc21 chembl_34 5.0 [] [] [] acid-fast +PNNZFPIKCMNIKF-XYOKQWHBSA-N COC(=O)/C(=C/c1ccc(Br)cc1)CN1C(=O)C(=O)c2cc(F)ccc21 chembl_34 5.0 [] [] [] acid-fast +WRPXTGCBJBCZTM-XYOKQWHBSA-N COC(=O)/C(=C/c1ccc(Br)cc1)CN1C(=O)C(=O)c2cc(Cl)ccc21 chembl_34 5.0 [] [] [] acid-fast +BXLHPBVANIARBM-JLHYYAGUSA-N COC(=O)/C(=C/c1ccc(Br)cc1)CN1C(=O)C(=O)c2ccccc21 chembl_34 5.0 [] [] [] acid-fast +QXSPTBZCDVSCLH-UKTHLTGXSA-N COC(=O)/C(=C/c1ccccc1)CN1C(=O)C(=O)c2cc(Br)ccc21 chembl_34 5.0 [] [] [] acid-fast +VQOWNJJQQVPTAB-UKTHLTGXSA-N COC(=O)/C(=C/c1ccccc1)CN1C(=O)C(=O)c2cc(F)ccc21 chembl_34 5.0 [] [] [] acid-fast +PQYAEPPWYGUFHI-UKTHLTGXSA-N COC(=O)/C(=C/c1ccccc1)CN1C(=O)C(=O)c2cc(Cl)ccc21 chembl_34 5.0 [] [] [] acid-fast +QGHCEJVQHPUAAK-SDNWHVSQSA-N COC(=O)/C(=C/c1ccccc1)CN1C(=O)C(=O)c2ccccc21 chembl_34 5.0 [] [] [] acid-fast +BUDGOKZJWQWDOU-UHFFFAOYSA-N c1cc(-c2nnc3sc(-c4ccncc4)nn23)nc(-c2nnc3sc(-c4ccncc4)nn23)c1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QMVIMLVYXGXTCI-UHFFFAOYSA-N Cc1nn2c(-c3cccc(-c4nnc5sc(C)nn45)n3)nnc2s1 chembl_34 4.0 4.0 ['Thiazole alkaloids', 'pteridine alkaloids'] ['Pseudoalkaloids', 'Serine alkaloids'] ['Alkaloids'] gram-positive +LTORWRPBNCTJLZ-PKOUPPOGSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3cccc(Cc4ccccc4)c3)c2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OUWMJBNJNYWPCU-BHMTVCBESA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FDMYUKVAQJJYOT-JHRFGPFWSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(F)cc3)c2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LWUFTFQHOBKBLL-JHRFGPFWSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)cc3)c2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LSYQEQADGPAMNF-NBOCOGBRSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3cccc(Cl)c3)c2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NGZSGAQUSTWNGW-NCJDQSJGSA-N O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SISHVNJHSZLEGG-KXSCAFLZSA-N O=C(/C=C/c1ccccc1)Oc1cccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MJKMGEKSAFBUID-AORJFKSZSA-N O=C(/C=C/c1ccccc1)Oc1ccccc1/C=C1\SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O chembl_34 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +COKLNRAWAZVZIG-ZYQWFHRISA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(OCCc3ccccc3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VDYWCAFFDRHNJM-WPJOPHNKSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2OCCc2ccccc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZEJOGQLCRFRUEI-NRPPHEFGSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OMOJFPRPBIDCAD-BNDVRQRFSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2OCc2ccccc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MISNNILJBGFZQV-WKRCLWGVSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(-c3cncnc3)c2)SC1=S chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BQCITQHZNVXKLT-XIDKLXSXSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(-c3nccs3)c2)SC1=S chembl_34 5.0 [] [] [] gram-positive +DGMLZBJAIJUIIA-OKIKLVOASA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(-c3ccc(Cl)c(Cl)c3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DTVHYSZDFZCNGR-YVUGPFRESA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(-c3ccccc3)c2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LLGOBIOQJLUNLN-YVUGPFRESA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2-c2ccccc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YBXUBLNLNRSHBD-PZLPMSIKSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Cc3ccc(Cl)c(Cl)c3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZJOQVPKNSKUCPA-IWQUUTMOSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2Cc2ccccc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LZHDLJQAGYYZPM-CWGWECIMSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2Oc2ccc(Cl)c(Cl)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GBFXHEQDSRRPNH-YVUGPFRESA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OSJGOOKZFWKZOJ-KYYPIKSYSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(OCC3CC3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MHOQGGZMMIUBIK-OWBBTNHHSA-N CC#COc1cccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)c1 chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +SRWPVXTZYVJFJQ-YVUGPFRESA-N O=C(c1ccccc1)c1cccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LZADRNHVSOJIOY-IWQUUTMOSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Cc3ccccc3)c2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MLBXJVUQULRXDG-RAGBYUADSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccccc2Oc2ccccc2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OUWMJBNJNYWPCU-OKIKLVOASA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)SC1=S chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FDMYUKVAQJJYOT-FLVGQNKLSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(F)cc3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LWUFTFQHOBKBLL-FLVGQNKLSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3ccc(Cl)cc3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XPPZVXAFHUQMFB-NRPPHEFGSA-N COc1ccc(Oc2cccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)c2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YIAUXQJULSBZHW-ODLJZMMESA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3cccc(F)c3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LSYQEQADGPAMNF-ODLJZMMESA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cccc(Oc3cccc(Cl)c3)c2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UUOFIFMKFQZEPS-OQYDGGSOSA-N CCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +SCQRUEGSQIWTFW-SPCHYYRUSA-N CCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCCCCCCCCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34, spark 4.0 4.0 ['Acidic glycosphingolipids'] ['Sphingolipids'] ['Fatty acids'] gram-positive +LRBHHCZKUWHRLT-UHFFFAOYSA-N COc1ccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7ccc(OC)cc7)nn56)n4)nnc3s2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XKIFXSAGKUTPDS-UHFFFAOYSA-N c1cncc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7cccnc7)nn56)n4)nnc3s2)c1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LSVHHMZCJAIRLS-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7cccc([N+](=O)[O-])c7)nn56)n4)nnc3s2)c1 chembl_34 4.0 4.0 gram-positive +DLENZTSLECPFCW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7ccc([N+](=O)[O-])cc7)nn56)n4)nnc3s2)cc1 chembl_34 4.0 4.0 gram-positive +UHOALSFYIMQEJD-UHFFFAOYSA-N c1ccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7ccccc7)nn56)n4)nnc3s2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MJENFDVVTJNOFB-UHFFFAOYSA-N Cc1ccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7ccc(C)cc7)nn56)n4)nnc3s2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JCIPHBCZCYMSDW-UHFFFAOYSA-N c1cc(-c2nnc3sc(-c4ccco4)nn23)nc(-c2nnc3sc(-c4ccco4)nn23)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KZVQYWGXSFZKML-UHFFFAOYSA-N Ic1cccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7cccc(I)c7)nn56)n4)nnc3s2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KOOPIXUYZSFDRO-UHFFFAOYSA-N Clc1cccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7cccc(Cl)c7)nn56)n4)nnc3s2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SIFSQFBDVDMKRE-UHFFFAOYSA-N Clc1ccc(-c2nn3c(-c4cccc(-c5nnc6sc(-c7ccc(Cl)cc7)nn56)n4)nnc3s2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VNWMYOCZMNECLQ-MLPAPPSSSA-N O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccc(O)cc2)cc1 chembl_34, spark 4.0 5.0 4.0 gram-negative +KDJRVHTZPIPGBG-MLPAPPSSSA-N O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1 chembl_34, spark 4.0 4.25 4.0 gram-negative +KKIOVNSEPYACHM-RAXLEYEMSA-N O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2cc3ccccc3cc2O)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +JEKDVXSXDQUGJI-WQLSENKSSA-N COc1ccc(OC)c(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)c1 chembl_34, spark 4.0 4.0 4.0 fungi +LGEOKXXZMPSTMH-AUWJEWJLSA-N COc1ccc(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +RSDLVAWVGJXCFS-RAXLEYEMSA-N O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccccc2O)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +YQOGKXMCDYPDES-NVNXTCNLSA-N CN(C)c1ccc(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)cc1 chembl_34, spark 4.5 4.75 4.0 gram-negative +MBTBECNHDSIYQD-GHXNOFRVSA-N COc1cc(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)cc(OC)c1OC chembl_34, spark 4.0 4.0 4.0 fungi +SBDRXBMRAHFTJO-ZROIWOOFSA-N O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccccc2)cc1 chembl_34, spark 5.0 4.75 4.0 gram-positive +PRUFGVQGAOASQF-RAXLEYEMSA-N O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccccc2[N+](=O)[O-])cc1 chembl_34, spark 4.0 4.0 4.0 fungi +GJMSKFAYFHJDNZ-SDQBBNPISA-N COc1ccc(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)cc1OC chembl_34, spark 4.5 4.0 3.0 gram-positive +GAFFEWNTBMQSHG-MLPAPPSSSA-N O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccc(Br)cc2)cc1 chembl_34, spark 4.0 4.0 4.0 fungi +CUFLNSLBJNKYRO-MLPAPPSSSA-N O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1 chembl_34, spark 4.0 4.75 4.0 gram-negative +WFNWAWPGANRYAF-WZUFQYTHSA-N COc1cc(/C=C\C(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2)ccc1O chembl_34, spark 4.0 4.75 4.0 gram-negative +JGSMDVGTXBPWIM-HKEUSBCWSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +RQQJMOULFPBZTR-NRLLXZHVSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC=O)Cc2ccc(O)c(c2)-c2cc1ccc2OCCO chembl_34 5.0 6.0 ['Depsipeptides', 'Linear peptides', 'Lipopeptides', 'Microginins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UMNVGPAJRMMRRZ-GMICIFPUSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OCCO chembl_34 5.5 6.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XRTVSGVIHVACCQ-NRLLXZHVSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC=O)Cc2ccc(O)c(c2)-c2cc1ccc2OCCN chembl_34 5.0 6.5 ['Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WCWKCUIMAPGJNH-GMICIFPUSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OCCN chembl_34 5.0 6.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XCRNPZSKZKYUHZ-CUOYDROZSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC=O)Cc2ccc(O)c(c2)-c2cc1ccc2OP(=O)(OCc1ccccc1)OCc1ccccc1 chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SBLUJGBWFBZTKA-JBWZRHCTSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2OP(=O)(O)O chembl_34 7.0 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QKQGZAAOIURUJX-KPHGSQQDSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)NCC=O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 4.0 6.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YEHZEJLOHLPORY-GMICIFPUSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC=O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 6.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SFSSDQNZMUJKOF-UCOJMSDKSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCP(=O)(Oc2ccccc2)Oc2ccccc2)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LFTCVJFNZCSUPE-KLMGAGOWSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCP(=O)(OCC)OCC)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KURBZSSITHZBIP-CYOTUBTBSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCP(=O)(OC)OC)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DXIAJIYMQPCZEA-NURDWVCNSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCP(=O)(O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 4.5 6.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RUXCSTHXRKWIOH-UHFFFAOYSA-N CCOC(=O)C1C(=O)C=C(c2cccc([N+](=O)[O-])c2)CC1c1cc(OC)c(OC)c(OC)c1 chembl_34 4.0 acid-fast +YZYUKQMSZXTULS-UHFFFAOYSA-N CCOC(=O)C1C(=O)C=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc2c(c1)OCO2 chembl_34 4.0 acid-fast +BQCLUZGGYPGCQT-UHFFFAOYSA-N CCOC(=O)C1C(=O)C=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc(OC)cc1 chembl_34 3.0 acid-fast +TXJPFMBVJALRIY-UHFFFAOYSA-N O=[N+]([O-])c1cccc(C2=NNC(c3ccc4ccccc4c3)C2)c1 chembl_34 4.0 acid-fast +FUSISEGLMOFJTR-UHFFFAOYSA-N O=[N+]([O-])c1cccc(C2=NNC(c3ccc4c(c3)OCO4)C2)c1 chembl_34 3.0 acid-fast +OKPVHJNNJVYGCR-UHFFFAOYSA-N COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2)cc1 chembl_34 4.0 acid-fast +GOGVJTDMZXOZLP-ZHACJKMWSA-N CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1/C=C/c1ccccc1 chembl_34 4.0 acid-fast +OHIJZJHGDNTZSN-UHFFFAOYSA-N CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc2ccccc2c1 chembl_34 3.0 acid-fast +PEKTWPXSYOHVNM-UHFFFAOYSA-N COc1cc(OC)c(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC chembl_34 3.0 acid-fast +JEKYCDALJQSJKV-UHFFFAOYSA-N COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)c(OC)c1OC chembl_34 4.0 acid-fast +NKUPQKOSERSTOY-UHFFFAOYSA-N COc1cc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc(OC)c1OC chembl_34 5.0 acid-fast +UJVLQQWWNYLJBF-UHFFFAOYSA-N COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC chembl_34 3.0 acid-fast +JGXMPABBJPIUPP-UHFFFAOYSA-N CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc2c(c1)OCO2 chembl_34 4.0 acid-fast +UHJRNFKLYYMVAT-UHFFFAOYSA-N COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1 chembl_34 4.0 acid-fast +DAIJPOQUZMFSOB-XFRMRLMGSA-N O=C(/C=C/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1 chembl_34 3.0 acid-fast +JHJNVIAWPMWSNR-PKNBQFBNSA-N O=C(/C=C/c1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1 chembl_34 3.0 acid-fast +JZHJJZUKZQDJGO-BQYQJAHWSA-N COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1 chembl_34 4.0 acid-fast +HQCYHBWCFQZVEC-VQHVLOKHSA-N COc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1OC chembl_34 3.0 acid-fast +OYCXONLNNCKOQR-BQYQJAHWSA-N COc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC chembl_34 5.0 acid-fast +FDKQLSPNBYBNKV-SOFGYWHQSA-N COc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1OC chembl_34 3.0 acid-fast +MALGARLLWBWYQV-GQCTYLIASA-N O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1 chembl_34 4.0 acid-fast +YPBJAJKMNVQHFX-JXMROGBWSA-N COc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 chembl_34 3.0 acid-fast +WWHSQKLJWHTAHX-UHFFFAOYSA-N Cc1ccc(-c2c3c(oc(=O)c2C#N)N(c2ccc(F)cc2)C2(CCCCC2)S3)cc1 chembl_34 7.0 7.0 fungi +UKCISXMZBNJWJB-GHRIWEEISA-N N/N=C1\CSC2(CCCCC2)N1c1ccc(F)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +YNTPUQFKXMHLDX-PTGBLXJZSA-N O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)SC2(CCCCC2)N1c1ccc(F)cc1 chembl_34 7.0 6.5 gram-positive +WSYMBNIKQGLCSP-UHFFFAOYSA-N O=C1CSC2(CCCCC2)N1c1ccc(F)cc1 chembl_34 7.0 7.0 7.0 [] [] ['Alkaloids'] fungi +UYJZMBWICOIZIL-UHFFFAOYSA-N O=C1CSC2(CCCCC2)N1c1ccc(Br)cc1 chembl_34 7.0 7.0 7.0 [] [] ['Alkaloids'] fungi +RMICSEYOBOALHT-UHFFFAOYSA-N Oc1ccccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 chembl_34 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VFTRKSBEFQDZKX-UHFFFAOYSA-N c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1 chembl_34 4.0 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZOZWBDNYRUURIS-NRSPTQNISA-N OC[C@@H](O)[C@@H](O)[C@@H](O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 chembl_34 4.0 4.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AXZRNKFNIAOZEK-UHFFFAOYSA-N c1ccc2c(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c[nH]c2c1 chembl_34 4.0 4.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SPMXWAZPSFLJAG-UHFFFAOYSA-N c1cncc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 chembl_34 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZBBMWRTARCJOD-UHFFFAOYSA-N c1coc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 chembl_34 4.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YRYFKVINUCWTFW-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)cn(-c2n[nH]c(=S)s2)c1N chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HSQATNJIECIUKQ-UHFFFAOYSA-M CCCCCCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 3.5 3.0 gram-positive +IDDHPOKHIDCCKS-UHFFFAOYSA-M CCCCCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 3.5 3.0 gram-positive +UOSAZKASPWALGU-UHFFFAOYSA-M CCCCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 4.0 4.0 gram-positive +JMLAHLRUYOCXQU-UHFFFAOYSA-M CCCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 4.0 4.0 gram-positive +VSSQXQMNJJBTSD-UHFFFAOYSA-M CCCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 4.0 4.0 gram-positive +MMQPCDXJCGIQIM-UHFFFAOYSA-M CCCCCCCCCCn1c(-c2cc[n+](CCCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 4.0 4.0 gram-positive +ZBHTVNUECJZJLM-UHFFFAOYSA-M CCCCCCCCCn1c(-c2cc[n+](CCCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 4.5 5.0 gram-negative +OLJOANICBKEDLW-UHFFFAOYSA-M CCCCCCCCn1c(-c2cc[n+](CCCCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 4.5 5.0 gram-negative +DDDOBYMDCNHGLS-UHFFFAOYSA-M CCCCCCCn1c(-c2cc[n+](CCCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 4.5 4.0 gram-positive +TWEJIRFDIOSCLH-UHFFFAOYSA-M CCCCCCn1c(-c2cc[n+](CCCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 5.0 5.0 gram-positive +QGWGHEQDJITSHB-UHFFFAOYSA-M CCCCCn1c(-c2cc[n+](CCCCC)cc2)cc(=O)c2ccccc21.[Br-] chembl_34 4.5 5.0 gram-negative +PTRXUFHHBZBHEH-UHFFFAOYSA-N CCOc1nc2c3c(ncc(Br)c3c1Br)-c1ccccc1C2=O chembl_34 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +AKYFJQGFCYRNNP-UHFFFAOYSA-N CN(C)c1ccc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c2nc[nH]c(=O)c12 chembl_34 5.5 6.0 6.0 fungi +OIYSBURHXNVKSA-UHFFFAOYSA-N N#Cc1c(Cl)c(Cl)c(Nc2ccc(N3CCCCC3)c3c(=O)[nH]cnc23)c(C#N)c1Cl chembl_34 6.0 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +GOWDCLWTCKTMKH-UHFFFAOYSA-N Cc1cc(C)cc(Nc2ccc(Nc3c(Cl)c(Cl)c(C#N)c(Cl)c3C#N)c3nc[nH]c(=O)c23)c1 chembl_34 6.0 5.0 5.0 gram-positive +FSQOTANGBBKRCZ-UHFFFAOYSA-N N#Cc1c(Cl)c(Cl)c(Nc2ccc(Nc3ccc(F)cc3)c3c(=O)[nH]cnc23)c(C#N)c1Cl chembl_34 6.0 5.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BXOSPTTVABCIGB-UHFFFAOYSA-N N#Cc1c(Cl)c(Cl)c(Nc2ccc(Nc3cccc(Cl)c3)c3c(=O)[nH]cnc23)c(C#N)c1Cl chembl_34 6.0 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +MCPWYBAQQIMSLO-UHFFFAOYSA-N Cc1ccc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c(Nc2ccc([N+](=O)[O-])c3nc[nH]c(=O)c23)c1 chembl_34 3.5 3.0 gram-positive +RPHRWIPYIFOXDU-UHFFFAOYSA-N N#Cc1c(Cl)c(Cl)c(Nc2ccccc2Nc2ccc([N+](=O)[O-])c3nc[nH]c(=O)c23)c(C#N)c1Cl chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AMHLCOIMGZLXLO-UHFFFAOYSA-N N#Cc1c(F)c(Cl)c(Nc2ccc(Nc3ccc(Cl)cc3)c3c(=O)[nH]cnc23)c(C#N)c1F chembl_34 4.5 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SRJUOCJOHJGJPW-UHFFFAOYSA-N Cc1cccc(Nc2ccc(Nc3c(Cl)c(F)c(C#N)c(F)c3C#N)c3nc[nH]c(=O)c23)c1 chembl_34 3.5 3.0 gram-positive +VEEGMIUWACOLLN-UHFFFAOYSA-N Cc1ccccc1Nc1ccc(Nc2c(Cl)c(F)c(C#N)c(F)c2C#N)c2nc[nH]c(=O)c12 chembl_34 4.0 4.0 gram-positive +VDCLIUJMUWGXGN-UHFFFAOYSA-N N#Cc1c(F)c(Cl)c(Nc2ccc(Nc3ccccc3)c3c(=O)[nH]cnc23)c(C#N)c1F chembl_34 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BMEGAVQFFNKIOR-UHFFFAOYSA-N N#Cc1c(Cl)c(Cl)c(Nc2ccc(Nc3ccc(Cl)cc3)c3c(=O)[nH]cnc23)c(C#N)c1Cl chembl_34 4.5 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DNBGQMMISDKIHD-UHFFFAOYSA-N Cc1ccc(Nc2ccc(Nc3c(Cl)c(Cl)c(C#N)c(Cl)c3C#N)c3nc[nH]c(=O)c23)cc1 chembl_34 5.5 4.0 gram-positive +SMUIDVUMEUFGDR-UHFFFAOYSA-N Cc1ccccc1Nc1ccc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c2nc[nH]c(=O)c12 chembl_34 5.0 4.0 gram-positive +BCHFLPZODUBGCL-UHFFFAOYSA-N N#Cc1c(Cl)c(Cl)c(Nc2ccc(Nc3ccccc3)c3c(=O)[nH]cnc23)c(C#N)c1Cl chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MTVPHHTXIAQWMB-UHFFFAOYSA-N Cc1ccccc1Nc1ccc(N)c2nc[nH]c(=O)c12 chembl_34 4.0 3.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LAAHGVGINRCINZ-UHFFFAOYSA-N Nc1ccc(Nc2ccccc2)c2c(=O)[nH]cnc12 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DTTVSQAEHUJZOV-UHFFFAOYSA-N Cc1ccc(N)c(Nc2ccc([N+](=O)[O-])c3nc[nH]c(=O)c23)c1 chembl_34 5.0 5.0 gram-positive +ZOQSWQYCVXOFKE-UHFFFAOYSA-N Cc1ccc(Nc2ccc(Nc3c(Cl)c(Cl)c(C#N)c(Cl)c3C#N)c3nc[nH]c(=O)c23)cc1C chembl_34 5.5 4.0 gram-positive +BXDSJDCABVGWIK-UHFFFAOYSA-N Cc1cccc(Nc2ccc(Nc3c(Cl)c(Cl)c(C#N)c(Cl)c3C#N)c3nc[nH]c(=O)c23)c1 chembl_34 5.5 4.0 gram-positive +QBOITUIDPNYLQO-CIAFOILYSA-N COc1nc(C)nc(/N=C(\C)c2ccc3c(c2)Cc2ccccc2-3)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MRINWEYGVAKTSH-WOJGMQOQSA-N COc1nc(C)nc(/N=C(\C)c2ccc3ccccc3c2)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YSWMSQIBZSKXJZ-RIYZIHGNSA-N COc1nc(C)nc(/N=C(\C)c2cccnc2)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PXTPCUZAARLSET-KPKJPENVSA-N COc1nc(C)nc(/N=C(\C)c2cccs2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JXVRSMDQNFCAGC-RIYZIHGNSA-N COc1nc(C)nc(/N=C(\C)c2ccc([N+](=O)[O-])cc2)n1 chembl_34 5.0 acid-fast +JPUVOJKPWCQQQG-RIYZIHGNSA-N COc1nc(C)nc(/N=C(\C)c2cccc([N+](=O)[O-])c2)n1 chembl_34 5.0 acid-fast +OZXKZPOWFDHEJB-OQLLNIDSSA-N COc1nc(C)nc(/N=C(\C)c2cccc(C)c2O)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SUSPPEYZNOGTBS-OQLLNIDSSA-N COc1nc(C)nc(/N=C(\C)c2cc(C)ccc2O)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WYZDYBRQCXXZCK-VGOFMYFVSA-N COc1nc(C)nc(/N=C(\C)c2cc(O)ccc2O)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SBVOHDRVGFWNNF-VGOFMYFVSA-N COc1nc(C)nc(/N=C(\C)c2ccc(O)cc2O)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HQARDQLHSIVHOG-RIYZIHGNSA-N COc1nc(C)nc(/N=C(\C)c2ccc(O)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WYLDVKAFDHEZMN-RIYZIHGNSA-N COc1nc(C)nc(/N=C(\C)c2ccccc2O)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NMAQCLFXASWMRH-OQLLNIDSSA-N COc1ccc(/C(C)=N/c2nc(C)nc(OC)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +STWCTTADEBJCSA-OQLLNIDSSA-N COc1cccc(/C(C)=N/c2nc(C)nc(OC)n2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DDJPEZRKFALQOV-XNTDXEJSSA-N COc1nc(C)nc(/N=C(\C)c2ccc(C)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WWFFBNLGARHWJQ-NTEUORMPSA-N COc1nc(C)nc(/N=C(\C)c2ccccc2)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XHOKEXYAGYMQNG-CIAFOILYSA-N COc1nc(C)nc(/N=C/c2c3ccccc3cc3ccccc23)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JXDCEPAQPGQICD-LZYBPNLTSA-N COc1nc(C)nc(/N=C/c2c[nH]c3ccccc23)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KOUAXVALLBHUAJ-NTUHNPAUSA-N COc1nc(C)nc(/N=C/c2cccnc2)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HDEYXSGJJFRUKH-WUXMJOGZSA-N COc1nc(C)nc(/N=C/c2ccc[nH]2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TXOUBMBEQBOIJB-MHWRWJLKSA-N C=CCOc1ccc(/C=N/c2nc(C)nc(OC)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +ZFUZLVYYHMPOHP-PJQLUOCWSA-N COc1nc(C)nc(/N=C/c2cc(Cl)cc(Br)c2O)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KGSNRHRYIRNAEF-VGOFMYFVSA-N COc1nc(C)nc(/N=C/c2ccc(Br)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YCCJCJKNQFRKJN-VGOFMYFVSA-N COc1nc(C)nc(/N=C/c2cccc(Br)c2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TZTFPBHMOWOJAX-GIDUJCDVSA-N COc1nc(C)nc(/N=C/c2ccc(Cl)cc2Cl)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MIPXCQMAAGTITH-LZYBPNLTSA-N COc1nc(C)nc(/N=C/c2cc(OC)c(OC)c(OC)c2)n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BUYZURQFGNWHCK-MDWZMJQESA-N COc1nc(C)nc(/N=C/c2ccccc2)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UOQCSGVKZCBRNF-RIYZIHGNSA-N COc1nc(C)nc(/N=C/c2ccc(C)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZVPWAMYAADWUBP-OQLLNIDSSA-N COc1nc(C)nc(/N=C/c2ccc(N(C)C)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WGGYQEGQZQXVQE-VGOFMYFVSA-N COc1nc(C)nc(/N=C/c2ccc(Cl)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YZBMQFPFLUGFMX-NTUHNPAUSA-N COc1nc(C)nc(/N=C/c2cccc([N+](=O)[O-])c2)n1 chembl_34 4.0 acid-fast +GTRYHVMLFBKMPU-OVCLIPMQSA-N CCOc1cc(/C=N/c2nc(C)nc(OC)n2)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CKCWFRWNPXBPTM-LBPRGKRZSA-N CONC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +YLHKNFFJYZEPHK-LBPRGKRZSA-N CNC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1 chembl_34 7.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FMXIIIZGXBOJGX-ZDUSSCGKSA-N CNC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1 chembl_34 6.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FEKXCZBHUWJYBZ-NSHDSACASA-N COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QTVKTZBDYOVATE-ZDUSSCGKSA-N CC(=S)NC[C@H]1CN(c2ccc(N3CCON(C(N)=O)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JNVPJYWEVHSQER-AWEZNQCLSA-N COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CUDQGXIRMDZIDA-HNNXBMFYSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UFLCSYKVIUPYKK-LBPRGKRZSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)C(F)F)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FGSZVQXUHRVWOJ-AWEZNQCLSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(C)=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CEJDSFDHBBMVEG-ZDUSSCGKSA-N O=CN1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KYNNBBVFSPHQBI-ZDUSSCGKSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C=O)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CLNLVKQGYUZRIC-SFHVURJKSA-N O=C(CO)N1CCN(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CCO1 chembl_34 6.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UFERERCKBVFQTH-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCON(C(=O)CO)CC4)nc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JILOQXGTXOEZSR-KRWDZBQOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(N3CCNOCC3)nc2)c(F)c1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +WRXYZUPOXWBEAM-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(N4CCNOCC4)nc3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UPHXHFUYIZFQNQ-LBPRGKRZSA-N CONC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCO1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +OTMKTIIUHMMXDS-ZDUSSCGKSA-N CONC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FAOLDZNVKXIZCS-LBPRGKRZSA-N O=C(NO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZIEMMQHPDCGGGZ-LBPRGKRZSA-N O=C(NO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BVWDIGDCHAEKFA-LBPRGKRZSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)NO)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HRKPCHJCXHFRFP-ZDUSSCGKSA-N CNC(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 chembl_34 5.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QRYPXLITXYJWSC-LBPRGKRZSA-N CNC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCO1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZQXLBWNYCMNOJV-LBPRGKRZSA-N NC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BTMDBAJAJSSPJF-LBPRGKRZSA-N NC(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VDJUBKXNGKRUCN-LBPRGKRZSA-N NC(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LZGAWJXUAFEIPB-NSHDSACASA-N COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCON(C(N)=O)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +WYJAMLQAJAKNHJ-LBPRGKRZSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HZBCBLCVUCPFQK-LBPRGKRZSA-N CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LJOVHZLRVDCBHP-ZDUSSCGKSA-N CC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GJWRUQDUAXGZIA-HNNXBMFYSA-N Nc1cnc2c(c1)c(=O)n1n2CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +XITFEQDZBGIPMO-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cc(N)cnc5n4CC3)c(F)c2)C(=O)O1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +NKLZFFUUKGNXGZ-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cc(Br)cnc5n4CC3)c(F)c2)C(=O)O1 chembl_34 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KUPJDVABPINTNU-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cc(Cl)cnc5n4CC3)c(F)c2)C(=O)O1 chembl_34 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XGBFZVMAGBFWFC-HNNXBMFYSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +BZBMCXNNGKHYCO-INIZCTEOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BNCZPPPPSMJWMM-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BIVMUCSYYAIGGE-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1 chembl_34 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QODABGFDJHZDLH-LBPRGKRZSA-N O=C(C(F)F)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PVDXMIMAKYLCQU-LBPRGKRZSA-N O=C(C(F)F)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HCVIWSZUHMYAPF-AWEZNQCLSA-N CC(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 chembl_34 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YMAWQZQAHFZIGD-ZDUSSCGKSA-N COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(C)=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JITHBQGNIACADB-AWEZNQCLSA-N CC(=O)N1CCN(c2c(F)cc(N3C[C@H](CNC(C)=S)OC3=O)cc2F)CCO1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +HVQUXPHARSGUSQ-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(C(C)=O)CC3)c(F)c2)C(=O)O1 chembl_34 5.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBGKHJOAQHHVHV-ZDUSSCGKSA-N O=CN1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QWQDNRPQUWYSIF-KRWDZBQOSA-N O=C1O[C@@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 6.0 gram-positive +QYHNNDWDADXCFQ-KRWDZBQOSA-N O=C1O[C@@H](CNC(=S)Nc2ccccc2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XELVMINNYLZGLP-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)n3cnnc3c2C#N)cc(OC)c1OC chembl_34 5.0 5.0 5.0 fungi +AOEYWELNQXNZOF-UHFFFAOYSA-N N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)n2cnnc12 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +DRUPHLAPWCPGMF-UHFFFAOYSA-N N#Cc1c(-c2ccc(F)cc2)[nH]c(=S)n2cnnc12 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LCSKLTCBXOYOCO-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)n3c(=O)c(=O)[nH]nc3c2C#N)cc(OC)c1OC chembl_34 4.0 5.0 fungi +ZHMSOWDKOAPNIR-UHFFFAOYSA-N N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)n2c(=O)c(=O)[nH]nc12 chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HGYFJIQLSDCBQZ-UHFFFAOYSA-N N#Cc1c(-c2ccc(F)cc2)[nH]c(=S)n2c(=O)c(=O)[nH]nc12 chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZLVUIKDZXZBARO-WYMPLXKRSA-N COc1ccc(/C=N/Nc2nc(=S)[nH]c(-c3cc(OC)c(OC)c(OC)c3)c2C#N)cc1 chembl_34 4.0 4.0 4.0 fungi +YVFJOALXZVVGSN-SSDVNMTOSA-N COc1ccc(/C=N/Nc2nc(=S)[nH]c(-c3ccc(Br)cc3)c2C#N)cc1 chembl_34 4.0 4.0 4.0 fungi +GLXOTHZIACYSRK-SSDVNMTOSA-N COc1ccc(/C=N/Nc2nc(=S)[nH]c(-c3ccc(F)cc3)c2C#N)cc1 chembl_34 5.0 5.0 5.0 fungi +ZYJLADSGFHOSFN-BHGWPJFGSA-N COc1cc(-c2[nH]c(=S)nc(N/N=C/c3ccc(F)cc3)c2C#N)cc(OC)c1OC chembl_34 4.0 4.0 4.0 fungi +VDNUSUBMMXRIGT-LSHDLFTRSA-N N#Cc1c(N/N=C/c2ccc(Br)cc2)nc(=S)[nH]c1-c1ccc(F)cc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZZNOZHSXDGVQEX-LSHDLFTRSA-N N#Cc1c(N/N=C/c2ccc(F)cc2)nc(=S)[nH]c1-c1ccc(F)cc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BATTWIYWAPEDFQ-WYMPLXKRSA-N COc1ccccc1/C=N/Nc1nc(=S)[nH]c(-c2cc(OC)c(OC)c(OC)c2)c1C#N chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BDCLBRNQZSFNGW-LSHDLFTRSA-N N#Cc1c(N/N=C/c2ccc(F)cc2)nc(=S)[nH]c1-c1ccc(Br)cc1 chembl_34 4.0 4.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BDENDIINGCRDES-SRZZPIQSSA-N N#Cc1c(N/N=C/c2ccccc2)nc(=S)[nH]c1-c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OFKJNMUSHITNGV-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)n3nc(C)nc3c2C#N)cc(OC)c1OC chembl_34 4.0 4.0 4.0 fungi +IGMUNYBWDOHTDO-UHFFFAOYSA-N Cc1nc2c(C#N)c(-c3ccc(Br)cc3)[nH]c(=S)n2n1 chembl_34 4.0 4.0 4.0 fungi +BZOFWJGKKNGVRG-UHFFFAOYSA-N Cc1nc2c(C#N)c(-c3ccc(F)cc3)[nH]c(=S)n2n1 chembl_34 4.0 4.0 4.0 fungi +JMYKITXXJHMJJJ-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)n3ncnc3c2C#N)cc(OC)c1OC chembl_34 4.0 4.0 4.0 fungi +CCGONWJYHRHUOI-UHFFFAOYSA-N N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)n2ncnc12 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +IWFIBATVCAHAOP-UHFFFAOYSA-N N#Cc1c(-c2ccc(F)cc2)[nH]c(=S)n2ncnc12 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +VIYZUAJNMVKGNF-UHFFFAOYSA-N N#Cc1c(NN)nc(=S)[nH]c1-c1ccc(F)cc1 chembl_34 4.5 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AESCWEQMMVJEIN-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)n3c(=S)[nH]nc3c2C#N)cc(OC)c1OC chembl_34 4.0 4.0 4.0 fungi +FCEQAJAUOIDRLW-UHFFFAOYSA-N N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)n2c(=S)[nH]nc12 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UYIHRLBHYFZWAK-UHFFFAOYSA-N N#Cc1c(-c2ccc(F)cc2)[nH]c(=S)n2c(=S)[nH]nc12 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +KUNJSPRPYQPHJQ-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)n3nnnc3c2C#N)cc(OC)c1OC chembl_34 4.5 4.0 gram-positive +OCXNKJCABXHUKT-UHFFFAOYSA-N N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)n2nnnc12 chembl_34 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GTXZIPSMWOHGOU-UHFFFAOYSA-N N#Cc1c(-c2ccc(F)cc2)[nH]c(=S)n2nnnc12 chembl_34 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CCRFZVIZWCNSSF-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)nc(-n3nc(C)cc3C)c2C#N)cc(O)c1OC chembl_34 4.0 4.0 gram-positive +HHRXJGGGBPUVLN-UHFFFAOYSA-N Cc1cc(C)n(-c2nc(=S)[nH]c(-c3ccc(Br)cc3)c2C#N)n1 chembl_34 4.0 4.0 gram-positive +PQMVVRYTVDQWLY-UHFFFAOYSA-N Cc1cc(C)n(-c2nc(=S)[nH]c(-c3ccc(F)cc3)c2C#N)n1 chembl_34 4.0 4.0 gram-positive +NQCOEASAIQFZNB-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)nc(NN)c2C#N)cc(OC)c1OC chembl_34 4.0 4.0 gram-positive +UDJHTSWQQZHVIB-UHFFFAOYSA-N N#Cc1c(NN)nc(=S)[nH]c1-c1ccc(Br)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HWZRFJFLWNRIPO-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)n3c(=O)[nH]nc3c2C#N)cc(OC)c1OC chembl_34 4.0 gram-positive +NMIGLQQMERGKFN-UHFFFAOYSA-N N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)n2c(=O)[nH]nc12 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ICSAHBLEIVNRIZ-UHFFFAOYSA-N N#Cc1c(-c2ccc(F)cc2)[nH]c(=S)n2c(=O)[nH]nc12 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AJBHKUMKVSQRAR-UHFFFAOYSA-N CCCCCCCCc1cn(CC(=O)OCC)nn1 chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] acid-fast +ZGQLCRICKPEBRL-UHFFFAOYSA-N CC(C)c1cc(=O)n2c3ccccc3n(Cc3cc(=O)oc4ccc(Br)cc34)c2n1 chembl_34 6.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YYYWVIGUVQCHTE-UHFFFAOYSA-N CC(C)c1cc(=O)n2c3ccccc3n(Cc3cc(=O)oc4ccc(Cl)cc34)c2n1 chembl_34 5.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HWHWTYFXABHJJK-UHFFFAOYSA-N COc1ccc2oc(=O)cc(Cn3c4ccccc4n4c(=O)cc(C(C)C)nc34)c2c1 chembl_34 6.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DMBKBGOYSSGPRQ-UHFFFAOYSA-N CC(C)c1cc(=O)n2c3ccccc3n(Cc3cc(=O)oc4ccc(F)cc34)c2n1 chembl_34 6.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FEFSDJATJYGFOF-UHFFFAOYSA-N Cc1cc(C)c2oc(=O)cc(Cn3c4ccccc4n4c(=O)cc(C(F)(F)F)nc34)c2c1 chembl_34 6.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BYENWAUFDQPVIV-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(Cn3c4ccccc4n4c(=O)cc(C(F)(F)F)nc34)c2c1 chembl_34 5.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WTQZWNPITQULJT-UHFFFAOYSA-N O=c1cc(Cn2c3ccccc3n3c(=O)cc(C(F)(F)F)nc23)c2cc(F)ccc2o1 chembl_34 5.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KVKYONWVTKQQFC-UHFFFAOYSA-N COc1ccc2oc(=O)cc(Cn3c4ccccc4n4c(=O)cc(C(F)(F)F)nc34)c2c1 chembl_34 5.0 4.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FBKNRQRZKFSTAL-UHFFFAOYSA-N COc1ccc(-c2cc(=O)n3c(n2)[nH]c2ccccc23)cc1 chembl_34 4.0 4.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YGBJCTAIBBSFGI-UHFFFAOYSA-N O=c1cc(-c2cccc(Cl)c2)nc2[nH]c3ccccc3n12 chembl_34 5.0 4.0 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DWNIOIKLVVHUGH-UHFFFAOYSA-N O=c1cc(-c2ccc(F)cc2)nc2[nH]c3ccccc3n12 chembl_34 5.0 4.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NJDFKVDRCDBLAV-UHFFFAOYSA-N Oc1cc(-c2ccccc2)nc2nc3ccccc3n12 chembl_34 4.0 4.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ARCFHAKHLISNGD-UHFFFAOYSA-N O=c1cc(C(F)(F)F)nc2[nH]c3ccccc3n12 chembl_34 4.0 4.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RFKOXDQRHFOREN-UHFFFAOYSA-N O=c1cc(-c2cccc(F)c2)nc2[nH]c3ccccc3n12 chembl_34 5.0 4.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DDIGWNFGZHQAEH-UHFFFAOYSA-N O=c1cc(-c2ccc(C(F)(F)F)cc2)nc2[nH]c3ccccc3n12 chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NUOAKWFAJSEHBR-UHFFFAOYSA-N CC(C)c1cc(O)n2c(n1)nc1ccccc12 chembl_34 5.0 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JUHUEKPJKHWNAM-MTLIXBSYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)NCCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AJWNYVKRSFPNMF-GPZKUSRCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HHFOSUMOAUYJJT-DBLBHWASSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)Nc3ccc(C(F)(F)F)cc3)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GMOGHBTTXURISN-FBEAZZEWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)NC3CCCCC3)[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)/C(=N\OC(=O)NC2CCCCC2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ODFYFTJBUNRZKD-NLRVBDNBSA-N CC1=NN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)C(=O)/C1=N/Nc1cccc(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZQLBXMCLLMAXLR-UHFFFAOYSA-N CCSc1nc(Cl)c(C#N)c(-c2ccc(F)cc2F)n1 chembl_34 6.0 acid-fast +KAVUXDHABHCHCM-QHHAFSJGSA-N ClCC/C=C/c1ccc(OCc2ccc(OCCN3CCCCC3)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +OAJVZNSOOLJPDW-UHFFFAOYSA-N c1ccc2oc(NC(c3ccc(OCc4ccc(OCCN5CCCCC5)cc4)cc3)C3CC3)nc2c1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +FONUEEWXDMQRLH-UHFFFAOYSA-N COc1ccc(COc2ccc(C(C3CC3)n3ccnc3)cc2)cc1 chembl_34 5.0 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +MGLVZTUERZTTFA-UHFFFAOYSA-N Brc1ccc(COc2ccc(C(Nn3cnnc3)C3CC3)cc2)cc1 chembl_34 4.0 6.0 [] [] [] acid-fast +UBQMOKALOOIYIY-UHFFFAOYSA-N Brc1ccc(COc2ccc(C(C3CC3)n3ccnc3)cc2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +QHNCYQLVTRZTPT-UHFFFAOYSA-N Clc1ccccc1COc1ccc(C(C2CC2)n2ccnc2)cc1 chembl_34 7.0 6.0 5.5 6.0 [] [] ['Alkaloids'] gram-positive +UNDNDGOVRPGOTJ-UHFFFAOYSA-N c1ccc2sc(SC(c3ccc(OCc4ccc(OCCN5CCCCC5)cc4)cc3)C3CC3)nc2c1 chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +BAYZYEONHVXHQF-SOFGYWHQSA-N C(=C/c1ccc(OCc2ccccc2)cc1)\CCn1cnc2ccccc21 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +BOCYCBTYVDQSSL-SOFGYWHQSA-N C(=C/c1ccc(OCc2ccccc2)cc1)\CCSc1nc2ccccc2s1 chembl_34 5.0 4.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ROIJMIHUPXHJEO-HWKANZROSA-N Fc1ccc(COc2ccc(/C=C/CCSc3nc4ccccc4s3)cc2)cc1 chembl_34 4.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ATWPFZQKUBRXJP-UHFFFAOYSA-N Fc1ccc2nc(NC(c3ccc(OCc4ccc(OCCN5CCCCC5)cc4)cc3)C3CC3)sc2c1 chembl_34 5.0 [] [] [] acid-fast +NLLOVMZXCOWCHJ-UHFFFAOYSA-N c1ccc2sc(NC(c3ccc(OCc4ccc(OCCN5CCCCC5)cc4)cc3)C3CC3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QSNKPYAFYVFGRW-UHFFFAOYSA-N c1cc(OCCN2CCCCC2)ccc1COc1ccc(C(Nn2cnnc2)C2CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HCALQBYFVIYACM-UHFFFAOYSA-N c1ccc2c(c1)ncn2C(c1ccc(OCc2ccc(OCCN3CCCCC3)cc2)cc1)C1CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FDCBXXDLYVPAKP-GQCTYLIASA-N COc1ccc(COc2ccc(/C=C/CCn3cnc4ccccc43)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XUNVZFVODVPDFB-HNQUOIGGSA-N O=[N+]([O-])c1cn(CC/C=C/c2ccc(OCc3ccc(F)cc3)cc2)cn1 chembl_34 4.0 acid-fast +YKFBXSDVPDDRNK-HWKANZROSA-N Fc1ccc(COc2ccc(/C=C/CCn3cnc4ccccc43)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZEWNOUGXWRVAKP-DUXPYHPUSA-N Cc1cnn(CC/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DAVJRCJASNJSNB-HNQUOIGGSA-N Brc1ccc(COc2ccc(/C=C/CCn3cncn3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MOQBVJPSNNCJMS-HWKANZROSA-N Brc1ccc(COc2ccc(/C=C/CCn3cnc4ccccc43)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LAFZUUCGYDNSIU-HWKANZROSA-N Clc1ccc(COc2ccc(/C=C/CCn3cnc4ccccc43)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PDBHGWHQMNGFRE-FNORWQNLSA-N Clc1ccccc1COc1ccc(/C=C/CCSc2nc3ccccc3s2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NWFDTEFHXUYRJZ-UHFFFAOYSA-N COc1ccc(COc2ccc(C(C3CC3)n3cncn3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CWCUYRUCAOMBHE-UHFFFAOYSA-N O=[N+]([O-])c1cn(C(c2ccc(OCc3ccc(F)cc3)cc2)C2CC2)cn1 chembl_34 5.0 acid-fast +KCCRXYCFNFKKKT-UHFFFAOYSA-N Cc1cnn(C(c2ccc(OCc3ccc(F)cc3)cc2)C2CC2)c1 chembl_34 6.0 [] [] [] acid-fast +RCKAOFXCUJVSBO-UHFFFAOYSA-N Fc1ccc(COc2ccc(C(C3CC3)n3cnc4ccccc43)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QYFVWHAGKOTVHO-UHFFFAOYSA-N Brc1ccc(COc2ccc(C(Nc3nc4ccccc4s3)C3CC3)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +HVOWCUZCZGOBHP-UHFFFAOYSA-N Brc1ccc(COc2ccc(C(C3CC3)n3cncn3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DTUNULWMAHWXCK-UHFFFAOYSA-N Brc1ccc(COc2ccc(C(C3CC3)n3cnc4ccccc43)cc2)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JLBGDUJKRSAHMV-UHFFFAOYSA-N Clc1ccc(COc2ccc(C(C3CC3)n3cncn3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FTRUUFCHOXLTIQ-UHFFFAOYSA-N Clc1ccc(COc2ccc(C(C3CC3)n3cnc4ccccc43)cc2)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KPBMJJWHMKQMEV-UHFFFAOYSA-N Cc1cnn(C(c2ccc(OCc3ccccc3Cl)cc2)C2CC2)c1 chembl_34 5.0 [] [] [] acid-fast +WJAXUNICZJISGF-UHFFFAOYSA-N c1ccc(COc2ccc(C(Nc3nc4ccccc4s3)C3CC3)cc2)cc1 chembl_34 6.0 [] [] [] acid-fast +KWUPIVSYWPGHCV-UHFFFAOYSA-N Cc1cnn(C(c2ccc(OCc3ccccc3)cc2)C2CC2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BLQFJRXEEBVYTR-UHFFFAOYSA-N c1ccc(COc2ccc(C(C3CC3)n3ccnc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CPYDLXDQIBWTRK-UHFFFAOYSA-N c1ccc(COc2ccc(C(C3CC3)n3cnc4ccccc43)cc2)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JRDZLCXXVCBNNU-UHFFFAOYSA-N O=C(Nc1cc(F)ccc1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VBBVLGPCFIFSAA-UHFFFAOYSA-N O=C(Nc1ccc(-c2ccccc2)cc1C(=O)O)c1cccc(Oc2ccccc2)c1 chembl_34 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QINHHLZDZXRLNA-UHFFFAOYSA-N O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +YLKQXRRQJDQRLK-UHFFFAOYSA-N O=C(Nc1cc(Br)ccc1C(=O)O)c1cccc(Oc2ccccc2)c1 chembl_34 5.5 6.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JBOOLBHJVDXPBO-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(Oc2ccccc2)c1 chembl_34 4.5 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RYUAYRWQSUFJEW-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1C(=O)O)c1cccc(Oc2ccccc2)c1 chembl_34 5.5 6.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DNDDUVFOUSQONQ-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 5.5 6.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UOGCFWIUJRLVNN-UHFFFAOYSA-N O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cccc(Oc2ccccc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VZPMSBHZEFYYJM-UHFFFAOYSA-N Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)O)c1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ACJZUAUURQGKNK-UHFFFAOYSA-N O=C(Nc1ccc(OC(F)(F)F)cc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +SVUVIFSBTOSQNE-UHFFFAOYSA-N O=C(Nc1cc(C(F)(F)F)ccc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +KUTHTNCAFKFDFD-UHFFFAOYSA-N N#Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)O)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +FRJGNTXUTNBAQO-UHFFFAOYSA-N O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HDVRRDHXHGFQOQ-UHFFFAOYSA-N COc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1C(=O)O chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +YOSHNGRBUIUPSC-UHFFFAOYSA-N COc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)O)c1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SYEHYCGPCHFWCD-UHFFFAOYSA-N COc1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DDQFNORCACZLLS-UHFFFAOYSA-N COc1cc(NC(=O)c2cccc(Oc3ccccc3)c2)c(C(=O)O)cc1OC chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NWKLMNLHIUSLKL-UHFFFAOYSA-N COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)O)cc1OC chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VFTMKCVNRCUDKC-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(Cc2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RWIXBYJUKLTXMX-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(Oc2ccccc2)c1 chembl_34 6.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HQRXUHNDNXQYCV-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RRKGANORPXZJEN-UHFFFAOYSA-N O=C(Nc1cc(Br)ccc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FVRHIUBDAOXDAW-UHFFFAOYSA-N O=C(Nc1cccc(F)c1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +NULGTBFTPMWQTA-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PGISTUQBPYXJQD-UHFFFAOYSA-N O=C(Nc1cc(F)ccc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZXISIAFSEKIFGO-UHFFFAOYSA-N O=C(Nc1cccc(Cl)c1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YJZXKAQCQFUJDB-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JSOHPQXDAZWUDG-UHFFFAOYSA-N O=C(Nc1c(Cl)cccc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MIKJQLWATXBRIP-UHFFFAOYSA-N O=C(Nc1ccccc1C(=O)O)c1cccc(Oc2ccccc2)c1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WXLRBDMDGLLZRS-UHFFFAOYSA-N O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DVSPGOWGVRQMND-MYUSQYHVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FZLYERJKZVZHFP-DMLWNERMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CEALDXCWQZWSRX-HNDACOOESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OCc4ccccc4)[C@H](N(C)C)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LBMNGSNRNXILSR-DVHJOBDASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GKQNYDJNECMFRV-RXHQQPDKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OCc4ccccc4)[C@H](N(C)C)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HVIBYYNXAIDOGE-MFBXFLGRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OCc4ccccc4)[C@H](N(C)C)[C@H]3OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VTZORXTZSSNEHA-QHKOUZCMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HDDKGHCEDWHQNQ-RPCPKYRZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PMYMGTUYKMQUMZ-YRJUVBHASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OCc4ccccc4)[C@H](N(C)C)[C@H]3OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NNXDNQUTLDVJAS-UPCLLVRISA-N Cc1ccc(C(=O)O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CWAIDHHFMJOAHG-LFVRLGFBSA-N C[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1F chembl_34 5.0 fungi +OYHWIEOTELQYKJ-IZHWHUGBSA-N COc1ccc(C(=O)O[C@@](Cn2cncn2)(c2ccc(F)cc2F)[C@@H](C)c2ncncc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LWDNLFRVFFKDCA-NPMXOYFQSA-N C[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)c1ccccc1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +GEYKZYNEWQWLTF-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)NN chembl_34 4.0 ['N-acyl amines', 'Primary amides'] ['Fatty amides'] ['Fatty acids'] acid-fast +MFXIWKASSCTMDP-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NNC(=O)c1ccncc1 chembl_34 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +ZWNBLPDKQXLOQB-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)NNC(=O)c1ccncc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NKEOYYBCORKYHG-REBWPMHBSA-N CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NNC(=O)c1ccncc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FEJGFCKVVDMZBM-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCC(=O)NNC(=O)c1ccncc1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FEJGFCKVVDMZBM-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)NNC(=O)c1ccncc1 chembl_34 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BCXSLQXVMSPOGO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NNC(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QSWPYIVJVYOTCN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NNC(=O)c1ccncc1 chembl_34 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PNIQRSWKQLTJIH-UHFFFAOYSA-N O=C(c1cncnc1)c1cc(Cl)ccc1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +BGJPJCPOUAXYOC-UHFFFAOYSA-N Cc1ccc(O)c(C(=O)c2cncnc2)c1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MQTRLTUDZPQIJJ-UHFFFAOYSA-N O=C(c1cncnc1)c1cc(F)ccc1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +KTTYRCAWLZNCKM-UHFFFAOYSA-N O=C(c1cncnc1)c1cc(F)c(Cl)cc1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +ZPVROCJRZYILEO-UHFFFAOYSA-N O=C(c1cncnc1)c1ccccc1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +OATBEMWFSBMUOH-UHFFFAOYSA-N Cc1cc(=O)oc2c(-c3nn(-c4ccc(Cl)cc4)cc3C=O)c(O)ccc12 chembl_34 4.5 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +RZCPCZXWZYBHPB-UHFFFAOYSA-N COc1ccccc1-n1cc(C=O)c(-c2c(O)ccc3c(C)cc(=O)oc23)n1 chembl_34 4.5 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BYPHJVRSJCVVLO-JAIQZWGSSA-N C/C(=N/Nc1ccc(Cl)cc1)c1c(O)ccc2c(C)cc(=O)oc12 chembl_34 4.5 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MAJNRCVWTVULPH-NDENLUEZSA-N COc1ccccc1N/N=C(/C)c1c(O)ccc2c(C)cc(=O)oc12 chembl_34 4.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BNJFRTICLRYZGG-UNOMPAQXSA-N C/C(=N/Nc1ccccc1)c1c(O)ccc2c(C)cc(=O)oc12 chembl_34 4.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +OJLLFNIHDDWTKP-UHFFFAOYSA-N Cc1ccccc1-n1cc(C=O)c(-c2c(O)ccc3c(C)cc(=O)oc23)n1 chembl_34 4.5 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NGIRDQUYUFPTKP-UHFFFAOYSA-N Cc1cc(=O)oc2c(-c3nn(-c4ccccc4)cc3C=O)c(O)ccc12 chembl_34 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +FDJMSTPADGWQAI-MOSHPQCFSA-N C/C(=N/Nc1ccccc1C)c1c(O)ccc2c(C)cc(=O)oc12 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DCUDZOAZJONTLV-UHFFFAOYSA-N Cc1cc(=O)oc2c(-c3nn(-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3C=O)c(O)ccc12 chembl_34 4.0 4.5 gram-negative +MTWDCBLZDAZYRR-GRSHGNNSSA-N C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)ccc2c(C)cc(=O)oc12 chembl_34 4.0 gram-positive +FERVPBISMSMAGF-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2cc3ccccc3[nH]2)o1 chembl_34, spark 6.0 5.0 6.0 fungi +RRGUMVQIHPMLGR-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccccc2OC(F)(F)F)o1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +CYWRFGCCWZGQFD-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccc(Cl)cc2Cl)o1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +VZOXITMSDCWPST-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccc[nH]2)o1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +NGLCDWQTWYLGLD-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2cccs2)o1 chembl_34, spark 6.0 4.75 6.0 fungi +WBTIXSHWMNHTDA-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccco2)o1 chembl_34, spark 6.0 5.5 6.0 4.0 fungi +KSBZJPXGFBHZNW-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(Cc2ccc(F)c3ccccc23)o1 chembl_34, spark 6.0 5.0 6.0 fungi +UAODVIDBLQQREW-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2cc(-c3ccccc3)nc3ccc(Cl)cc23)o1 chembl_34, spark 6.0 5.75 6.0 fungi +CGAQCEXXWFSNEX-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2cccc([N+](=O)[O-])c2O)o1 chembl_34, spark 6.0 5.75 6.0 fungi +AHLQOOQEWXYPLV-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)o1 chembl_34, spark 6.0 5.75 6.0 6.0 fungi +KZOVXYMSSMOKAM-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cc([N+](=O)[O-])cn3C)o2)s1 chembl_34, spark 6.0 5.0 6.0 fungi +UQYZLQWJNORNML-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccns2)o1 chembl_34, spark 6.0 5.0 6.0 fungi +BHSKYFCJBOHILG-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cc([N+](=O)[O-])cn3C)o2)cc1 chembl_34, spark 6.0 5.0 6.0 fungi +DMQKLJDENTYOAH-UHFFFAOYSA-N COc1cccc(OC)c1-c1nnc(-c2cc([N+](=O)[O-])cn2C)o1 chembl_34, spark 6.0 5.0 6.0 4.0 fungi +PXRUBJBEJYWYJS-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccc(C#N)cc2)o1 chembl_34, spark 6.0 5.0 6.0 4.0 fungi +QLBMIXFLARIXPE-UHFFFAOYSA-N COc1cccc(-c2nnc(-c3cc([N+](=O)[O-])cn3C)o2)c1 chembl_34, spark 6.0 5.75 6.0 4.0 fungi +AHXFPZJQFQIWOR-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(Cc2ccccc2F)o1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +DGKKOUQYGMAQNF-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(C2CCCNC2)o1 chembl_34, spark 6.0 5.75 6.0 4.0 fungi +YZVXYDHSVOMWEE-GQCTYLIASA-N COc1cc(/C=C/c2nnc(-c3cc([N+](=O)[O-])cn3C)o2)ccc1O chembl_34, spark 6.0 5.5 5.0 4.0 gram-positive +GQKQUNDLHZVETQ-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2cc3cc(Cl)ccc3[nH]2)o1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +GBUFGQYOGYPVSZ-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccccc2Br)o1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +PNTWMYPSQGQENH-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(C3(c4ccccc4)CC3)o2)c1 chembl_34, spark 6.0 5.75 5.0 4.0 gram-positive +TWJOSRWMPQSFCL-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3ccccc3O)o2)c1 chembl_34, spark 6.0 5.75 6.0 6.0 fungi +UJNYDRKZKGYOKN-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3ccccc3)o2)c1 chembl_34, spark 6.0 5.0 5.0 4.0 gram-positive +PUPWNEGNMOSANK-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3ccc[nH]3)o2)c1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +DSTANTDQFURNCL-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3cccs3)o2)c1 chembl_34, spark 6.0 5.75 5.0 4.0 gram-positive +SQJGWELQWXQAGC-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3ccco3)o2)c1 chembl_34, spark 6.0 5.75 6.0 4.0 fungi +JCAFOHMAQPVWLD-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(Cc3ccc(F)c4ccccc34)o2)c1 chembl_34, spark 6.0 5.75 6.0 4.0 fungi +JIZSYUAKBIKRJX-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3cc(-c4ccccc4)nc4ccc(Cl)cc34)o2)c1 chembl_34, spark 6.0 5.75 6.0 4.0 fungi +PENHDQDARATJLR-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3cccc([N+](=O)[O-])c3O)o2)c1 chembl_34, spark 6.0 5.0 6.0 6.0 fungi +HKURHPFBAGTEIE-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)o2)c1 chembl_34, spark 6.0 5.75 6.0 6.0 fungi +QIMZTERATZSWBR-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3cc([N+](=O)[O-])c[nH]3)o2)s1 chembl_34, spark 6.0 5.0 6.0 fungi +BVSTVPGZFUTQPS-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3ccns3)o2)c1 chembl_34, spark 6.0 5.0 6.0 4.0 fungi +OGYFBQMJGVFLDN-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cc([N+](=O)[O-])c[nH]3)o2)cc1 chembl_34, spark 6.0 5.0 6.0 4.0 fungi +AWQIANJGAYRDOU-UHFFFAOYSA-N COc1cccc(OC)c1-c1nnc(-c2cc([N+](=O)[O-])c[nH]2)o1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +GTVAXQTWMPOOCM-UHFFFAOYSA-N N#Cc1ccc(-c2nnc(-c3cc([N+](=O)[O-])c[nH]3)o2)cc1 chembl_34, spark 6.0 5.75 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XJSIHPKNMYFTCX-UHFFFAOYSA-N COc1cccc(-c2nnc(-c3cc([N+](=O)[O-])c[nH]3)o2)c1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +SOKPPLDGBCFIKR-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(Cc3ccccc3F)o2)c1 chembl_34, spark 6.0 5.75 6.0 6.0 fungi +HKBORYAWTUSCAA-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(C3CCCNC3)o2)c1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +HTUALOCKFKJWFQ-HWKANZROSA-N COc1cc(/C=C/c2nnc(-c3cc([N+](=O)[O-])c[nH]3)o2)ccc1O chembl_34, spark 6.0 5.5 5.0 5.0 gram-positive +UKJXMWKWGQKAGY-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3cc4cc(Cl)ccc4[nH]3)o2)c1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +UKBVYCIJTMKMPJ-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nnc(-c3ccccc3Br)o2)c1 chembl_34, spark 6.0 5.75 6.0 6.0 fungi +KNEYNMILJYHLRH-UHFFFAOYSA-M [I-].c1ccc(CCSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1 chembl_34 6.0 5.5 5.0 gram-positive +CYTJIYOJWWDPFQ-UHFFFAOYSA-M [I-].c1ccc2cc(Sc3cc4ccccc4[n+](CCCCCC4CCCCC4)c3)ccc2c1 chembl_34 6.0 6.0 5.0 fungi +KHOUMGOIXNDUFL-UHFFFAOYSA-M Ic1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 5.0 fungi +ITNWZSICZFJOPH-UHFFFAOYSA-M [I-].c1ccc2c(c1)cc(SC1CCCCC1)c[n+]2CCCCCC1CCCCC1 chembl_34 6.0 6.0 5.0 fungi +YCFYVZLJQMFXIV-UHFFFAOYSA-M Cc1cc(C)c(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c(C)c1.[I-] chembl_34 6.0 6.0 5.0 fungi +DHIXTWBJEQMGOV-UHFFFAOYSA-M Clc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1Cl.[I-] chembl_34 6.0 6.0 5.0 fungi +YJLZLUYSFVRAPI-UHFFFAOYSA-M CC(C)(C)c1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 5.0 5.5 fungi +QOCOCGSINZSEHR-UHFFFAOYSA-M N#Cc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OUINNEHAAIELGL-UHFFFAOYSA-M N#Cc1cccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 6.0 5.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZKSQBVRISNNRHG-UHFFFAOYSA-M N#Cc1ccccc1CSc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 6.0 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JVSUWRNOHXVIBJ-UHFFFAOYSA-N Oc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 6.0 5.0 6.0 gram-positive +KLGPHBDEDRYNLQ-UHFFFAOYSA-M COc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 6.5 5.5 6.0 gram-positive +XLGSRITXHSLWIZ-UHFFFAOYSA-M COc1cccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 6.0 5.5 5.0 gram-positive +UHZFFTJBHZEVIA-UHFFFAOYSA-M COc1ccccc1CSc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 6.0 5.5 5.0 gram-positive +FGVRFKGROLJPKU-UHFFFAOYSA-M Cc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 6.0 6.0 5.0 fungi +IJGBDDSQMKCATP-UHFFFAOYSA-M Cc1cccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 6.0 5.5 5.0 gram-positive +DRWQGUOCSQCUOQ-UHFFFAOYSA-M Cc1ccccc1CSc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 6.0 6.0 5.0 fungi +WSVQOQVCEXVEQU-UHFFFAOYSA-M Clc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 7.0 6.5 6.0 gram-positive +SPHGLMXDUQODIQ-UHFFFAOYSA-M Clc1ccccc1CSc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 6.0 5.5 5.0 gram-positive +FMNUHJIHWIYXJA-UHFFFAOYSA-M FC(F)(F)c1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 6.0 6.0 5.0 fungi +FQJCXARIIBSEEY-UHFFFAOYSA-M FC(F)(F)c1cccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 6.0 6.0 5.0 fungi +DFFKZIYVCZAINU-UHFFFAOYSA-M FC(F)(F)c1ccccc1CSc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 6.5 6.0 5.0 gram-positive +ZLLNXJXDZAONJY-UHFFFAOYSA-M Brc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 6.0 6.0 5.0 fungi +HHIXOBNBJGEQPB-UHFFFAOYSA-M Brc1cccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 6.5 5.5 5.0 gram-positive +GDURNHYFLMGIMU-UHFFFAOYSA-M Brc1ccccc1CSc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 6.0 5.5 5.0 gram-positive +AVUWCWBQAAECEZ-UHFFFAOYSA-M Fc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 6.0 5.5 5.0 gram-positive +RUKHNBXVALISPI-UHFFFAOYSA-M Fc1cccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 6.0 5.5 5.0 gram-positive +ROTSVOZNFPTWJP-UHFFFAOYSA-M Fc1ccccc1CSc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-] chembl_34 6.0 5.5 5.0 gram-positive +DTHMHKXHFDLBDJ-UHFFFAOYSA-M [I-].c1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1 chembl_34 6.5 5.5 5.0 gram-positive +CULZLOGUFGVULC-UHFFFAOYSA-M Fc1ccc(Oc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-] chembl_34 5.0 5.0 5.0 fungi +BEQVBIXTKXDJBA-UHFFFAOYSA-M Clc1cc(Cl)cc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-] chembl_34 6.0 5.5 5.0 gram-positive +FZNYZIIFIIKWRM-OLYZYIJMSA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C(C2=C(/C=C/[C@H]3C(=C)CC[C@H]4C(C)(C)CCC[C@]34C)COC2=O)C(=O)OC1 chembl_34 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +AAXFYBBSIXCIRH-MEVJKDFFSA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC(=O)OC chembl_34 4.0 ['Labdane diterpenoids', 'Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NVSIIHABSIWZBZ-OHAHQFOXSA-N CCCCCCCC(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)CC(C)C chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +QIPZLNRDEIJFDA-SBRKFTGBSA-N CCCCCCCC(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1 chembl_34 4.0 4.0 5.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GYUOKNOTRIDEBJ-VNNPWVOESA-N CCCCCCCCCCCC(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(N)=O)Cc1ccccc1)Cc1ccccc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +PWANVQNBHOVRBN-NXDPJBFRSA-N CCCCCCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +IFXUVPZGHIAPMI-GAPDRLRFSA-N CCCCCCCCCCCC(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1 chembl_34 6.0 6.0 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UTONXSNVVSRIFY-FAWLFVBVSA-N CCCCCCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 5.0 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +AEHDVVBWBPSJPE-BABOUGLMSA-N CCCCCCCC(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(N)=O)Cc1ccccc1)Cc1ccccc1 chembl_34 6.0 6.0 6.0 [] [] [] fungi +MIZMDSVSLSIMSC-VYLWARHZSA-N CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C chembl_34, spark 5.0 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JSQAILNRMPHAGO-UHFFFAOYSA-N COC(=O)c1oc(=O)c2c(O)c3c(=O)cc(C)oc3cc2c1O chembl_34, spark 5.0 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GKFUWYMNGFBDGF-UHFFFAOYSA-N O=c1oc(C#CCCl)cc2ccccc12 chembl_34 4.0 4.0 5.0 fungi +HIULLKVUQCDVBL-SNVBAGLBSA-N O=C1O[C@H](C#CCCl)Cc2ccccc21 chembl_34 4.0 4.0 fungi +IYROPNSRVNRQKE-UHFFFAOYSA-N COc1cc(CCCCC(C)(C)O)oc(=O)c1C chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +LJJULVAJFMKOPA-UMJHXOGRSA-N Cc1c(O)cc(CCCCC(C)[C@H](C)O)oc1=O chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +GOCJYVVHNMQAMK-UHFFFAOYSA-N CC(=O)C(C)CCCCc1cc(O)c(C)c(=O)o1 chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +CWVDWOPGUAUQDD-UHFFFAOYSA-N CCC(C)CCCCc1cc(O)c(C)c(=O)o1 chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +ATVUDEORTZJYHL-UHFFFAOYSA-N Cc1c(O)cc(CCCCC(C)C)oc1=O chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +PWPBTWIUAZEBGE-UHFFFAOYSA-N Cc1c(O)cc(CCCC(C)C)oc1=O chembl_34 4.5 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +FTODBRJGBBJUCR-LGJNPRDNSA-N C/C(=N\NC(=O)c1c(N)sc2c1CCCC2)c1cc2c(ccc3ccccc32)oc1=O chembl_34 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZCQHLFPCBYYJEL-MZJWZYIUSA-N C/C(=N\NC(=O)c1sc(=S)n(-c2ccccc2)c1N)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YXFWPLQPKMSJAM-LQKURTRISA-N C/C(=N\N1C(=O)C(C#N)C=C1c1ccccc1)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 4.0 fungi +XUSWDMDBNLAMPC-KIBLKLHPSA-N C/C(=N\NC(=O)c1sc(N)c(C#N)c1N)c1cc2c(ccc3ccccc32)oc1=O chembl_34 4.0 fungi +PLTIBDMZFLFLKQ-OPEKNORGSA-N C/C(=N\n1c(N)cc(N)c(C#N)c1=O)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 3.0 4.0 4.0 fungi +QMGJSGZJRIWDGW-IBBHUPRXSA-N C/C(=N\n1c(O)c(C#N)c(-c2cccc(O)c2)c(C#N)c1=O)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 4.0 fungi +DDJGNRKRFSNXOY-MHDJOFBISA-N COc1ccc(OC)c(-c2c(C#N)c(O)n(/N=C(\C)c3cc4c(ccc5ccccc54)oc3=O)c(=O)c2C#N)c1 chembl_34, spark 4.0 4.0 4.0 fungi +YTXXUNFGXCPUTE-ROPCREHHSA-N C/C(=N\n1c(N)c(C#N)c(-c2ccc(F)cc2)c(C#N)c1=O)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 3.0 gram-positive +CKBSQRCFDYYXTE-AABVJFSESA-N COc1ccc(OC)c(-c2c(C#N)c(N)n(/N=C(\C)c3cc4c(ccc5ccccc54)oc3=O)c(=O)c2C#N)c1 chembl_34, spark 4.0 4.0 4.0 fungi +APHMKQMMLIDCJG-OKCVXOCRSA-N C/C(=N\NC(=O)c1cc2c(ccc3ccccc32)oc1=O)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WAQUEVCLLQMLLF-KGFSOAFVSA-N C/C(=N\NC(=O)/C(C#N)=C/c1cccnc1)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 4.0 fungi +QZVYCMGJFCYHJN-UDEVTBGLSA-N C/C(=N\NC(=O)/C(C#N)=C/c1ccc(F)cc1)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 4.0 fungi +AQFMUBQDULADFI-UDEVTBGLSA-N C/C(=N\NC(=O)/C(C#N)=C/c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 4.0 fungi +IKVXMQYEUNUNDR-SNVSYNBVSA-N C/C(=N\NC(=O)/C(C#N)=C/N(C)C)c1cc2c(ccc3ccccc32)oc1=O chembl_34 3.0 fungi +PKPFLSVVFZXNGU-RVHDPJJVSA-N C/C(=N\NC(=O)/C(C#N)=N/Nc1ccc(C)cc1)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 4.0 fungi +LGXNYJRAQCEKGA-RGVLZGJSSA-N C/C(=N\NC(=O)CC#N)c1cc2c(ccc3ccccc32)oc1=O chembl_34, spark 4.0 4.0 4.0 fungi +KHNKXWKPVCUSKW-JWGURIENSA-N Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccncc1)c1ccc(Br)cc1 chembl_34 4.0 5.5 gram-negative +AFUSGRPTOLBVBL-QJOMJCCJSA-N Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(N)cc1)c1ccc(Br)cc1 chembl_34 4.0 4.5 gram-negative +XBPATCWTKVXDPF-XLNRJJMWSA-N Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(O)cc1)c1ccc(Br)cc1 chembl_34 5.0 5.0 gram-positive +YIKPLJBZSZRMQO-QJOMJCCJSA-N Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1N)c1ccc(Br)cc1 chembl_34 6.0 5.0 gram-positive +REGSBTZPYLTYEF-JWGURIENSA-N Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1O)c1ccc(Br)cc1 chembl_34 4.0 gram-negative +CXKCTOXFNFRIPX-QJOMJCCJSA-N Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 chembl_34 5.0 gram-negative +CNRVBTVLAUEOKD-NKFKGCMQSA-N Cc1ccc(C(=O)N/N=C(/Cn2c([N+](=O)[O-])cnc2C)c2ccc(Br)cc2)cc1 chembl_34 5.0 5.0 gram-positive +DKGNBDAVBAFVQB-XLNRJJMWSA-N Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1)c1ccc(Br)cc1 chembl_34 4.0 4.0 gram-positive +VQBIJDHIARRIMK-MORKRLSZSA-N CC(C)/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)CCN(C)C chembl_34 5.0 [] ['Steroids'] ['Terpenoids'] acid-fast +KZTQGTBWBPDHGD-ACWZIQGQSA-N CC(C)/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](N(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)CCN(C)C chembl_34 5.0 [] ['Steroids'] ['Terpenoids'] acid-fast +FAKRUVKKYRWTOV-SRTXHVJMSA-N C=C1NC(CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N2NCCCC2C(=O)CC(CC(C)C)C(=O)N2NCCCC2C(=O)OC(C)[C@H]1NC(=O)[C@@H](NC=O)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NWODGGULAVRGMY-NGSRAGMKSA-N CC(C)[C@H]1NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)cc4N[C@H]3N2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(C)C(=O)[C@H]2CCCNN2C(=O)[C@@H]2CCCNN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +HQMHAVMTXIYJJU-NAOSCMJHSA-N CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(OC)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 4.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +PKQVPJDSKRHCMD-ZXRCMKRNSA-N CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(OC)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](O)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 5.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +IQUQYYTZXBLSTO-ZQQRVOIPSA-N CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 6.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +SGWODLSBUBNJEQ-JGHNYVBJSA-N CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 6.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +OSJLHWZHXOEYPJ-JRNNISHJSA-N CC[C@@H]1[C@@H](C)OC([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)=C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 6.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +TZMWRTQNAJEWQO-GDBVNOLTSA-N CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](O)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 6.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +YOJHRSXTEDWDCZ-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3cc(Cl)ccc23)cc1)NC(=O)c1ccccc1 chembl_34 7.0 4.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HZEPETVPNXBVDK-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3ccc(Cl)cc23)cc1)NC(=O)c1ccccc1 chembl_34 5.5 4.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MPQMNVFIPHMFJL-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3c2ccc2ccccc23)cc1)NC(=O)c1ccccc1 chembl_34, spark 5.5 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QXMJRUNATUKYMO-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)cc1)NC(=O)c1ccccc1 chembl_34, spark 6.0 4.0 6.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YNNSQJOCPRKQRW-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3c(C)c(C)ccc23)cc1)NC(=O)c1ccccc1 chembl_34, spark 5.5 4.0 6.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RKBYGSBITSBWSE-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3cc(C)cc(C)c23)cc1)NC(=O)c1ccccc1 chembl_34, spark 7.0 4.0 6.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RIMRJEYANXVKNE-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3cc(OC)ccc23)cc1)NC(=O)c1ccccc1 chembl_34, spark 5.0 4.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MCRFYLBUOHFNFI-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3ccc(OC)cc23)cc1)NC(=O)c1ccccc1 chembl_34, spark 5.0 4.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FVNKLYNOYRQHTQ-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3cc(C)ccc23)cc1)NC(=O)c1ccccc1 chembl_34, spark 6.0 4.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VMBSCBCNCNXWST-UHFFFAOYSA-N CCOC(=O)C(Cc1ccc(OCc2cc(=O)oc3ccc(C)cc23)cc1)NC(=O)c1ccccc1 chembl_34, spark 5.0 4.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JKRAIVXYFDVWAS-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3cc(Cl)ccc23)c(O)c1 chembl_34, spark 5.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AMQSYWBWDJNEKY-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3ccc(Cl)cc23)c(O)c1 chembl_34, spark 6.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HREOWBGPMICHRA-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3cc(OC)ccc23)c(O)c1 chembl_34, spark 6.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HQWMWUMDUVBHJY-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3ccc(OC)cc23)c(O)c1 chembl_34, spark 6.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IJJAZWFYJKOMLS-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3c2ccc2ccccc23)c(O)c1 chembl_34, spark 6.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XIGBYYRHTPBWBL-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3ccc4ccccc4c23)c(O)c1 chembl_34, spark 6.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UJMDYTUGAURMBX-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3c(C)c(C)ccc23)c(O)c1 chembl_34, spark 7.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WKICKWXHFHTDDA-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3cc(C)cc(C)c23)c(O)c1 chembl_34, spark 6.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LFEJKDOOPLYGQZ-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3cc(C)ccc23)c(O)c1 chembl_34, spark 6.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PTLVYYREOOMORF-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(OCc2cc(=O)oc3ccc(C)cc23)c(O)c1 chembl_34, spark 6.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZGTNFEWBHGLPOW-UHFFFAOYSA-N COc1ccc(Cn2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)nn2)cc1O chembl_34 5.0 4.5 gram-positive +PNYOSUQZBYUIHU-UHFFFAOYSA-N COc1ccc(Cn2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)nn2)cc1F chembl_34 5.0 5.0 gram-positive +KMCGGWVWAOHFBI-UHFFFAOYSA-N COc1cc(Cn2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)nn2)ccc1F chembl_34 6.0 4.0 gram-positive +SUAOUVBCUKNEOY-UHFFFAOYSA-N COc1ccc(Cn2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)nn2)cc1 chembl_34 5.5 4.0 gram-positive +JJZPYIWTJFZJSE-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(F)c(Cl)c2)nn1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 5.0 7.0 acid-fast +GTKPUWUQOXLIMB-UHFFFAOYSA-N COc1ccc(Cn2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)nn2)cc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 gram-positive +VWUYCXMABWTYNT-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1ccc([N+](=O)[O-])o1 chembl_34 5.0 5.0 5.0 gram-positive +ZQYADURCIMRPQU-UHFFFAOYSA-N O=C(NCc1cn(Cc2cccc([N+](=O)[O-])c2)nn1)c1ccc([N+](=O)[O-])o1 chembl_34 5.5 5.0 5.0 gram-positive +WTYXFVJKJKXQKG-UHFFFAOYSA-N COc1cc(Cn2cc(CNC(=O)c3ccc([N+](=O)[O-])o3)nn2)ccc1O chembl_34 5.0 4.0 5.0 gram-positive +UVZBRPZDHLNYKJ-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 gram-positive +CQPKPUKNODJYBD-UHFFFAOYSA-N CC(=O)NNC(=O)c1ccco1 chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +MQHIGAOPSIGEGR-UHFFFAOYSA-N CN(C)NC(=O)c1ccco1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +YCJWMUVZUYPZJA-PXLXIMEGSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCN(C)CC2)c1O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BWKNKNUVJAMNHZ-PXLXIMEGSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCCCC2)c1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MIGAQPKRQYPLCV-UHFFFAOYSA-N NNC(=O)CN1CSC(N)=N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LYALTMDTSSNOLT-UHFFFAOYSA-N NNC(=O)c1c[nH]c(S)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FYMACJSAHLBMHV-UHFFFAOYSA-N NNC(=O)c1c[nH]cn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PCGRGFIOESCTGK-UHFFFAOYSA-N CC(C)=NNC(=O)c1cccs1 chembl_34 6.0 [] [] [] acid-fast +SOGBOGBTIKMGFS-UHFFFAOYSA-N NNC(=O)c1cccs1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +LLGRORFWHFVNIK-UHFFFAOYSA-N NNC(=O)C1CCCO1 chembl_34 7.0 [] [] [] acid-fast +ZSZCPXMWJPLSLT-UHFFFAOYSA-N O=C(NNC(=O)c1ccco1)c1ccco1 chembl_34 4.0 [] [] [] acid-fast +CYRPQHYTFFXMKE-UUILKARUSA-N O=C(N/N=C/C(O)C(O)C(O)C(O)CO)c1ccco1 chembl_34 5.0 [] [] [] acid-fast +MKBBQOCZVLIUMH-POHAHGRESA-N CC(C)/C=N\NC(=O)c1ccco1 chembl_34 7.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] acid-fast +HRYYAHKXNSUDFH-UHFFFAOYSA-N NNC(=O)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +SKTSVWWOAIAIKI-UHFFFAOYSA-N NNC(=O)c1ccco1 chembl_34 7.0 [] [] [] acid-fast +MPOSWSGTQFFLLR-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XRDJZKUUXRIHSN-UHFFFAOYSA-N CON1C(=O)C(=O)N1c1ccc([N+](=O)[O-])cc1 chembl_34 8.0 acid-fast +ZLHNYIHIHQEHJQ-UHFFFAOYSA-N CC(=O)NNC(C)=O chembl_34 3.0 [] [] [] acid-fast +CVBGNAKQQUWBQV-UHFFFAOYSA-N CC(=O)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BAQLNPIEFOYKNB-UHFFFAOYSA-N NNC(=O)c1ccccn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BRGRTVOPAYSOKK-UHFFFAOYSA-N NNS(=O)(=O)c1ccc(N)cc1 chembl_34 5.0 [] [] [] acid-fast +LFKFRELTJWUQLE-UHFFFAOYSA-N CC(=O)N(Nc1ccccc1)c1ccccc1 chembl_34 4.0 [] [] [] acid-fast +FPTCVTJCJMVIDV-UHFFFAOYSA-N NNC(=O)Cc1ccccc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +NQEWXLVDAVTOHM-UHFFFAOYSA-N NNC(=O)c1cccc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +LYGGDXLOJMNFBV-UHFFFAOYSA-N NNC(=O)c1ccccc1[N+](=O)[O-] chembl_34 4.0 acid-fast +WARCRYXKINZHGQ-UHFFFAOYSA-N NNC(=O)c1ccccc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +SNVRDQORMVVQBI-OWOJBTEDSA-N NNC(=O)/C=C/C(=O)NN chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +AMRRFYGYMDPEDT-UHFFFAOYSA-N CN(C)C(=O)N1CCC(C(=O)NN)CC1 chembl_34 3.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +YZQKKXPYOIDSJJ-UHFFFAOYSA-N CN1CCC(C(=O)NN)CC1 chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +HHZDNZXTCHLEDT-UHFFFAOYSA-N Cc1cnccc1C(=O)NN chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CPWKEFDYIVVJHG-UHFFFAOYSA-N NNC(=O)c1ccnc2ccccc12 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NRSKXFRZGIYYBP-UHFFFAOYSA-N Cc1ncnc(O)c1C(=O)NN chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +HZNTVAYNXKPCFK-UHFFFAOYSA-N O=C(NO)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RPXUGIXOYDOMAN-UHFFFAOYSA-N NNC(=O)c1ccnc(-c2ccccc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AEVNJSOYFOFWDU-UHFFFAOYSA-N NNC(=O)c1ccnc([N+](=O)[O-])c1 chembl_34 4.0 acid-fast +MVSAMJDHWXHUNN-UHFFFAOYSA-N NNC(=O)c1ccnc(Br)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MZIIYNBBSHJOLD-UHFFFAOYSA-N NNC(=O)c1ccnc(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VYNMVVHQLHUXOK-UHFFFAOYSA-N NNC(=O)c1ccnc(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MTPNVZZJHCAQKX-UHFFFAOYSA-N CCN(CC)c1cc(C(=O)NN)ccn1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WJESGJRNBIPQFA-UHFFFAOYSA-N CC(=O)Nc1cc(C(=O)NN)ccn1 chembl_34 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +ZYRRYHLDOYVRII-UHFFFAOYSA-N CCOc1cc(C(=O)NN)ccn1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +VSRQFTDAABHPFF-UHFFFAOYSA-N CC(C)Cc1cc(C(=O)NN)ccn1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +JCBKYEIGGFKWPQ-KZAFNTAASA-N CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)/C=N\NC(=O)c2ccncc2)OC(CO)C(O)C1O chembl_34 7.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +LFCNHLNRRDCJBG-LSHDLFTRSA-N N/N=C/C(O)C(O)C(O)C(CC(=O)c1ccncc1)C(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AVJRCOBVSMKYQC-VXLYETTFSA-N N/N=C/C(CC(=O)c1ccncc1)C(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IIPYZCQTZDFVSB-CJLVFECKSA-N CCN(CC)CCN(C)c1ccc(/C=N/NC(=O)c2ccncc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YOXXFXCVBGSQOI-CPNJWEJPSA-N CCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NGFVJSNUQFGXDF-UHFFFAOYSA-N O=C(NN=C1CCCCC1)c1ccncc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QEPNDVUZJJLUGA-RVDMUPIBSA-N CCCCC/C(C)=N/NC(=O)c1ccncc1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JSOPPIQOSYDDHE-UHFFFAOYSA-N CCC(CC)=NNC(=O)c1ccncc1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LRCPYBHPYVZWBL-UHFFFAOYSA-N CC(C)=NNC(=O)c1ccncc1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PFVHAKVFTBETFZ-UHFFFAOYSA-N CC(C)(C#N)NNC(=O)c1ccncc1 chembl_34 7.0 acid-fast +PGJIZGZOBUWKSE-UHFFFAOYSA-N O=C(NNC(O)C(Cl)(Cl)Cl)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KSHUWNJHDQANAM-UHFFFAOYSA-N CC(O)(NNC(=O)c1ccncc1)C(=O)O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DHZMQULBYYDRIB-UHFFFAOYSA-N CCC(C)NNC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NYMGNSNKLVNMIA-UHFFFAOYSA-N CC(C)NNC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CGTFLXDESOLQMP-UHFFFAOYSA-N CC(C)CNNC(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MJPCTVYIHONTJH-GHXNOFRVSA-N CC(C)/C=N\NC(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XHPATTUCUMRIEX-UHFFFAOYSA-N Cc1cc(C(=O)NN)ccn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ONQAABHBBACQBI-UHFFFAOYSA-N CCc1cc(C(=O)NN)ccn1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LZGFMSPLAMQWMO-UHFFFAOYSA-N CCCc1cc(C(=O)NN)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QYNSUWDAHGNROT-UHFFFAOYSA-N COc1cc(C(=O)NN)ccn1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +JWUWTBDKCYJSLE-UHFFFAOYSA-N NNC(=O)c1ccnc(N)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MPVLSKFIQLPESR-UHFFFAOYSA-N CC(=O)NCc1cc(C(=O)NN)ccn1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +UBGFSOJYQCZOQB-UHFFFAOYSA-N NNC(=O)c1ccnc(I)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KBTGPNGZJONDLB-UHFFFAOYSA-N NNC(=O)c1ccnc(Cc2ccccc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RLQBVERKORXWND-UHFFFAOYSA-N C=Cc1cc(C(=O)NN)ccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OUEHAISTLUWCOF-XDHOZWIPSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN(C)C)c1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HAJACCHAKAUFJM-KGENOOAVSA-N CCN(CC)Cc1cccc(/C(C)=N/NC(=O)c2ccncc2)c1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GXCBBALIXDYHDN-XIEYBQDHSA-N CCCCN(CCCC)Cc1cccc(/C(C)=N/NC(=O)c2ccncc2)c1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YGEVVVKXABWLBW-KGENOOAVSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCCC2)c1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WYMVBFASZXSWKW-KGENOOAVSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCOCC2)c1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GVWHBNIMIHZHSL-ZTKZIYFRSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN(c2ccccc2)c2ccccc2)c1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BSMUHSKXRUBWTF-HYARGMPZSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCNCC2)c1O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AGGIZYUREYPXBI-DFKUXCBWSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN(Cc2ccccc2)Cc2ccccc2)c1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VEUORRSDXLKPJL-XZYGTATASA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZABVBFAPKAHJHP-ODNPBWNPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cccc(/C(C)=N/NC(=O)c5ccncc5)c4O)C(C)C3)c(F)c21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XWFICURVCLTXKW-OVVQPSECSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCN(c3ccccn3)CC2)c1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GAJDNRQUYCWGNE-VFCFBJKWSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCN(Cc3ccccc3)CC2)c1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KLOZHCMFTMOJNS-MTDXEUNCSA-N C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCN(c3ccc(F)cc3)CC2)c1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XTEHYHADVNQGSI-UHFFFAOYSA-N CCCCCCCCC(=O)NNC(=O)c1ccncc1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OPYQSIWUYMDURT-UHFFFAOYSA-N Cc1ccccc1OC/C(N)=N/NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QMMGRXCEQOXLLJ-UHFFFAOYSA-N Cc1cccc(OC/C(N)=N/NC(=O)c2ccncc2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HYOJSGQHVHGIMU-UHFFFAOYSA-N Cc1ccc(OC/C(N)=N/NC(=O)c2ccncc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OAHUJIIRNLMQSU-UHFFFAOYSA-N N/C(COc1cccc(Cl)c1)=N\NC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AVFYIYMHWPKLIE-UHFFFAOYSA-N N/C(COc1ccc(Cl)cc1)=N\NC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OQAVOTYRCZUZIX-RZNTYIFUSA-N O=C(N/N=C\C(O)C(O)C(O)C(O)CO)c1ccncc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +AJVLFJSIRGWTDJ-YVLHZVERSA-N CC(=O)Nc1ccc(/C=N\NC(=O)c2ccncc2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PLUXQVPKWVBSHD-UHFFFAOYSA-N CCC(CC)NNC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UKKLRQPQZKNFEE-UHFFFAOYSA-N O=C(NNC1CCCCC1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MVFSFRSWCGDGFZ-UHFFFAOYSA-N CC1CCCC(NNC(=O)c2ccncc2)C1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OGJWIBYNSGOORI-UHFFFAOYSA-N CC1CCC(NNC(=O)c2ccncc2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BZSIVBPSSDJJOL-UHFFFAOYSA-N Cc1ccc(C)n1NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HGQYWVZOJDHKSM-UHFFFAOYSA-N O=CNNC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +APCBKTHREUDKIW-UHFFFAOYSA-N O/N=C/c1n(Cc2ccccc2)cc[n+]1-c1ccc(F)cc1.[Br-] chembl_34 5.0 5.0 gram-positive +XULUVONPRMDBPI-UHFFFAOYSA-N O/N=C/c1n(Cc2ccccc2)cc[n+]1Cc1ccccc1.[Br-] chembl_34 5.0 4.0 gram-positive +GKGUWTBBUMSYSO-UHFFFAOYSA-N Cc1ccc(-[n+]2ccn(Cc3ccccc3)c2/C=N/O)cc1.[Br-] chembl_34 5.0 5.5 gram-negative +XUFFMRSLRYAKAQ-UHFFFAOYSA-N O/N=C/c1n(Cc2ccccc2)cc[n+]1-c1ccccc1.[Br-] chembl_34 5.0 5.0 gram-positive +ZURFKEMTJOYRFN-MDWZMJQESA-N O/N=C/c1nccn1Cc1ccccc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ONDRGSLTPMORJB-NTUHNPAUSA-N O/N=C/c1nccn1-c1ccc(F)cc1 chembl_34 4.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NLTUBOURFYRBMM-MDWZMJQESA-N Cc1ccc(-n2ccnc2/C=N/O)cc1 chembl_34 4.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JDKNEKIYFPCWLP-XYOKQWHBSA-N O/N=C/c1nccn1-c1ccccc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OFFXKSHOZKKGAZ-YAHHCZMNSA-N CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BNMAUVCFRYLXJJ-YFRQKERLSA-N CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O chembl_34, spark 4.5 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GOTAXDJKFKTUOK-MGBSAVEESA-N CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)[C@@H](C)O chembl_34, spark 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LGQZNTVBWDYIAO-IUQPYPPLSA-N CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YEDAGTFNNZHJON-RCGOBVDTSA-N CC[C@H](C)[C@H](NC(=O)CNC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)C)C(C)C)[C@@H](C)O chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AGDOZMQAIQEQRO-OQLLNIDSSA-N CCCCCC/C=N/NC(=O)c1ccncc1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PDGIAJUWZYAWQT-QXHFRNOBSA-N C/C=C/CCCCCCC/C=N/NC(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZZMDIYFSLOQMAP-CPNJWEJPSA-N CCCCCCCCCC/C=N/NC(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SLBNEHOMJBNFJF-QINSGFPZSA-N CC1CCC(=NNC(=O)c2ccncc2)CC1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MYYSQPJUNJKYKO-YBFXNURJSA-N CC(C)COc1ccc(/C=N/NC(=O)c2ccncc2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZOKGGCVEGSOKCC-DEDYPNTBSA-N CC(C)CCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XRZXWWNTJAXBNG-LDADJPATSA-N N/N=C(\CC(=O)c1ccncc1)C(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZMJAKCIRQMKRCM-KEBDBYFISA-N CC(C(=O)c1ccncc1)C(/C=N/N)C(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZCQNZSDBAMZCED-MDWZMJQESA-N CC(=O)C/C(C)=N/NC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BWEDTNMBONYSDH-WLRTZDKTSA-N O=C(N/N=C/C(O)C(O)C(O)CO)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PHKGJXCEXMENNW-RIYZIHGNSA-N O=C(N/N=C(\CO)C(O)C(O)C(O)CO)c1ccncc1 chembl_34 7.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +YSBQRFPHHYAAEK-DENHBWNVSA-N O=C(N/N=C/C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)c1ccncc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YEFPNWUYEOCTIE-UHFFFAOYSA-N NNC(=O)c1ccncc1N chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BUCTVILECOJXIB-UHFFFAOYSA-N NNC(=O)Cc1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ARKTVCBOWGYYFS-UHFFFAOYSA-N NNC(=O)C1CCNCC1 chembl_34 3.0 [] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +XEYVCHIDLYYNEE-UHFFFAOYSA-N CC(=O)N1CCC(C(=O)NN)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OFLXLNCGODUUOT-UHFFFAOYSA-N CC(=O)NN chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +HCOMFAYPHBFMKU-UHFFFAOYSA-N NNC(=O)CCC(=O)NN chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GRGBENNNGZARRZ-UHFFFAOYSA-N NNC(=O)CCCCCCCCCCC(=O)NN chembl_34 6.0 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] acid-fast +LPLAXQKUDSKKAU-UHFFFAOYSA-N NNC(=O)C1CCC(C(=O)NN)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PKBGHORNUFQAAW-UHFFFAOYSA-N NNC(=O)c1ccc(Cl)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +UYIMBYKIIMYFPS-UHFFFAOYSA-N NNC(=O)c1ccc(Br)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +ZVFGHUJYTXEOSI-UHFFFAOYSA-N NNC(=O)c1ccc(I)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +FKZXYJYTUSGIQE-UHFFFAOYSA-N NNC(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +WPBZMCGPFHZRHJ-UHFFFAOYSA-N NNC(=O)c1ccc(N)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +GRWMSCBKWMQPON-UHFFFAOYSA-N NNC(=O)c1ccccc1N chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JSIVTKBYJLGBPY-UHFFFAOYSA-N NNC(=O)c1cccc(N)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +HITIGLAGJBMISF-UHFFFAOYSA-N CN(C)c1ccc(C(=O)NN)cc1 chembl_34 5.0 ['Aminoacids', 'Simple amide alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +ZMZGIVVRBMFZSG-UHFFFAOYSA-N NNC(=O)c1ccc(O)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +REKQLYUAUXYJSZ-UHFFFAOYSA-N COc1ccc(C(=O)NN)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +AWVJTGNFMZKXDN-UHFFFAOYSA-N COc1cc(C(=O)NN)ccc1O chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +ALHNLFMSAXZKRC-UHFFFAOYSA-N NNC(=O)c1ccc(C(=O)NN)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +ZXTSFZRZKFXXRG-UHFFFAOYSA-N NNC(=O)Cc1ccc(Cl)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +MTWDGUWQZYXGTQ-VOTSOKGWSA-N NNC(=O)/C=C/c1ccccc1 chembl_34 6.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +CAHGPINWWFMBKO-UHFFFAOYSA-N NNC(=O)C(O)(c1ccccc1)c1ccccc1 chembl_34 4.0 [] [] [] acid-fast +FWTGUGVETHVGTL-UHFFFAOYSA-N NNC(=O)C(O)c1ccccc1 chembl_34 4.0 [] [] [] acid-fast +KFUSANSHCADHNJ-UHFFFAOYSA-N NNC(=O)c1cccnc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HDADCMZPLLONGB-UHFFFAOYSA-N O=C(NNC(=O)c1ccncc1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UKJCMAQTXOTHNO-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccccc1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MPNHEYQELDBSGV-UHFFFAOYSA-N CCCCCCCCCCCCNNC(=O)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OUVCVJJRYROLFK-UHFFFAOYSA-N O=C(NNCc1ccco1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OEKCOMMZYKHADM-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1 chembl_34 4.0 acid-fast +AKANWSCBFOMJNS-UHFFFAOYSA-N NNC(=O)c1ccc(Br)o1 chembl_34 5.0 [] [] [] acid-fast +NAOBCGXDNBUEJF-UHFFFAOYSA-N NNC(=O)c1ccc(C(=O)NN)o1 chembl_34 5.0 [] [] [] acid-fast +BVGHCYUPYZZBGV-ONEGZZNKSA-N NNC(=O)/C=C/c1ccco1 chembl_34 6.0 [] [] [] acid-fast +ZOXFYQSLCJKITH-UHFFFAOYSA-N CC(C)N(N)C(=O)c1ccco1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RVQLAJSJIFAYBD-UHFFFAOYSA-N Cc1ccc(C)n1NC(=O)c1ccco1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CAWJAXDBKJJVPC-UHFFFAOYSA-N CC(C)(C#N)NNC(=O)c1ccco1 chembl_34 6.0 acid-fast +DGYKVKNUNXLOIU-UHFFFAOYSA-N CC(C)=NNC(=O)c1ccco1 chembl_34 5.0 [] [] [] acid-fast +OGGIDNFZLOOKHE-DHDCSXOGSA-N CC(=O)Nc1ccc(/C=N\NC(=O)c2ccco2)cc1 chembl_34 5.0 [] [] [] acid-fast +SYUDUCVHYKSSNV-UHFFFAOYSA-N NNC(=O)c1cc2ccccc2o1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NUOAPTSESUAZOB-UHFFFAOYSA-N NNC(=O)C1Cc2ccccc2O1 chembl_34 5.0 [] [] [] acid-fast +AMOWAJLALKAYKL-UHFFFAOYSA-N NNC(=O)c1ccsc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +YNMRDHMMFCGQBD-UHFFFAOYSA-N NNC(=O)Cc1ccsc1 chembl_34 4.0 [] [] [] acid-fast +WPFPUAJGSHQSSJ-UXBLZVDNSA-N CC(C)/C=N/NC(=O)c1cccs1 chembl_34 6.0 [] [] [] acid-fast +BGCITEHHSGQING-UKTHLTGXSA-N CCCCCC/C=N/NC(=O)c1cccs1 chembl_34 5.0 [] [] [] acid-fast +ASIOMRUIIPSIRO-RAXLEYEMSA-N CCCCC/C(C)=N\NC(=O)c1cccs1 chembl_34 6.0 [] [] [] acid-fast +XLIMVVMOOBOXHI-UHFFFAOYSA-N O=C(NN=C1CCCCC1)c1cccs1 chembl_34 6.0 [] [] [] acid-fast +YHRPLDJZBVUBBP-UHFFFAOYSA-N Cc1ccc(C)n1NC(=O)c1cccs1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BCNSZTQWGLZSOJ-UHFFFAOYSA-N CC(C)(C#N)NNC(=O)c1cccs1 chembl_34 6.0 acid-fast +AONLRLYHYNICHF-UUILKARUSA-N O=C(N/N=C/C(O)C(O)C(O)C(O)CO)c1cccs1 chembl_34 6.0 [] [] [] acid-fast +RCCRIGKLMMGGER-YOIUXKKVSA-N CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)/C=N/NC(=O)c2cccs2)OC(CO)C(O)C1O chembl_34 7.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +FBOFFEXPCHQWDX-UHFFFAOYSA-N O=C(NNC(=O)c1cccs1)c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FQIAWPZQJCAPSW-UHFFFAOYSA-N NNC(=O)c1ccc[nH]1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +LERJHRFDDMXXFS-UHFFFAOYSA-N NNC(=O)Cc1cc2ccccc2[nH]1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CFIAOJVURKEWPG-UHFFFAOYSA-N Cn1cncc1C(=O)NN chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +XHGUARKPBKURMR-UHFFFAOYSA-N NNC(=O)c1nc2ccccc2[nH]1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OHFIJHDYYOCZME-UHFFFAOYSA-N NNC(=O)c1cnccn1 chembl_34 6.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +RFVTXCAFJYZICS-UHFFFAOYSA-N NNC(=O)c1nccnc1C(=O)NN chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +NWTQBXDLKZTWAH-UHFFFAOYSA-N NNC(=O)c1ccncn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PNAGFBYMIAMVGC-UHFFFAOYSA-N NNC(=O)c1cncs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PZCUPAZNRMQILK-UHFFFAOYSA-N NNC(=O)c1cscn1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +PAOMKCPLNJKURD-UHFFFAOYSA-N NNC(=O)c1cnc(N)s1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +KHVLFJLFNMWTBV-UHFFFAOYSA-N NNC(=O)c1csc(N)n1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] acid-fast +GYADLBSESMQVEF-UHFFFAOYSA-N NNC(=O)c1nc2ccccc2s1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BMWKVSZZCWZUCP-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccc(Cl)c(Cl)c2)n(Nc2ccc(Cl)cc2)c1C chembl_34, spark 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-positive +OKWCIRDIPCGIKI-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccc(Cl)cc2)n(Nc2ccc(Cl)cc2)c1C chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +ZUJDZWUUVULAKE-UHFFFAOYSA-N Cc1nc(SCC(=O)c2cccc(Cl)c2)n(Nc2ccc(Cl)cc2)c1C chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +KGHCTISVWVABJU-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccc(F)c(F)c2)n(Nc2ccc(Cl)cc2)c1C chembl_34, spark 3.5 3.0 4.0 [] [] ['Alkaloids'] fungi +SKTFKURXUNGXQB-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccc(F)cc2)n(Nc2ccc(Cl)cc2)c1C chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +XSYXUUFCZGHWRW-UHFFFAOYSA-N Cc1nc(SCC(=O)c2cccc(F)c2)n(Nc2ccc(Cl)cc2)c1C chembl_34, spark 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-positive +YROUHPNWUUQUAY-UHFFFAOYSA-N COc1ccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(Cl)cc2)cc1OC chembl_34, spark 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-positive +AWZSRFUYFJWTNU-UHFFFAOYSA-N COc1ccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(Cl)cc2)cc1 chembl_34, spark 3.0 3.0 3.5 [] [] ['Alkaloids'] fungi +IJESQIIAHZIDJL-UHFFFAOYSA-N COc1cccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(Cl)cc2)c1 chembl_34, spark 3.0 3.0 3.5 [] [] ['Alkaloids'] fungi +SERBLHYSUVOVFN-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccccc2)n(Nc2ccc(Cl)cc2)c1C chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +YQGDWXUARQJLPL-UHFFFAOYSA-N COc1ccc(Nn2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +WJIMTNVCCCFEDQ-UHFFFAOYSA-N COc1ccc(Nn2c(SCC(=O)c3ccc(Cl)cc3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +IZOISCLCEJAWOV-UHFFFAOYSA-N COc1ccc(Nn2c(SCC(=O)c3cccc(Cl)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +TXZBYROCOFTCKW-UHFFFAOYSA-N COc1ccc(Nn2c(SCC(=O)c3ccc(F)c(F)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +BKYIYBGRAZIPOA-UHFFFAOYSA-N COc1ccc(Nn2c(SCC(=O)c3ccc(F)cc3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +FPUAAQRLCBOQCH-UHFFFAOYSA-N COc1ccc(Nn2c(SCC(=O)c3cccc(F)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +YHWVPHXGTAPUTA-UHFFFAOYSA-N COc1ccc(Nn2c(SCC(=O)c3ccc(OC)c(OC)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +JPHCLECZLRYMJK-UHFFFAOYSA-N COc1ccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(OO)cc2)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +ICAWTKJFDUHWPT-UHFFFAOYSA-N COc1ccc(Nn2c(SCC(=O)c3cccc(OC)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +NAINREVGOHEKRT-UHFFFAOYSA-N COc1ccc(Nn2c(SCC(=O)c3ccccc3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +YHMBMUCBJVJFJS-UHFFFAOYSA-N Cc1ccc(Nn2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +OEACPKXXXMWKMX-UHFFFAOYSA-N Cc1ccc(Nn2c(SCC(=O)c3ccc(Cl)cc3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.5 [] [] ['Alkaloids'] fungi +DDARSAOUXAQEID-UHFFFAOYSA-N Cc1ccc(Nn2c(SCC(=O)c3cccc(Cl)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +JNXLWYYLLNRGMZ-UHFFFAOYSA-N Cc1ccc(Nn2c(SCC(=O)c3ccc(F)c(F)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +AZAFSVDIOQJUMW-UHFFFAOYSA-N Cc1ccc(Nn2c(SCC(=O)c3ccc(F)cc3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +DPQNLGSIZQXPQE-UHFFFAOYSA-N Cc1ccc(Nn2c(SCC(=O)c3cccc(F)c3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +RMZXKWVYBZIMBA-UHFFFAOYSA-N COc1ccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(C)cc2)cc1OC chembl_34, spark 3.5 3.75 4.0 [] [] ['Alkaloids'] fungi +OKZQKEYQHDUWMK-UHFFFAOYSA-N COc1ccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(C)cc2)cc1 chembl_34, spark 3.5 3.5 5.0 [] [] ['Alkaloids'] fungi +SWSZMBSJFIXIMW-UHFFFAOYSA-N COc1cccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(C)cc2)c1 chembl_34, spark 3.0 3.0 3.5 [] [] ['Alkaloids'] fungi +HGAMYXYFNNSPJB-UHFFFAOYSA-N Cc1ccc(Nn2c(SCC(=O)c3ccccc3)nc(C)c2C)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +JVAWFRKQIKDZAC-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccc(Cl)c(Cl)c2)n(Nc2ccccc2)c1C chembl_34, spark 3.0 3.0 3.5 [] [] ['Alkaloids'] fungi +GZQWNIHDXRCUFT-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccc(Cl)cc2)n(Nc2ccccc2)c1C chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +FMQKOCTXBRSSLV-UHFFFAOYSA-N Cc1nc(SCC(=O)c2cccc(Cl)c2)n(Nc2ccccc2)c1C chembl_34, spark 3.0 3.0 3.5 [] [] ['Alkaloids'] fungi +WYSITJVQHYMVJS-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccc(F)c(F)c2)n(Nc2ccccc2)c1C chembl_34, spark 4.0 3.0 3.5 [] [] ['Alkaloids'] gram-positive +KHVRADNCWHZCKZ-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccc(F)cc2)n(Nc2ccccc2)c1C chembl_34, spark 3.0 3.0 3.5 [] [] ['Alkaloids'] fungi +NHQGUHZXYQBYRY-UHFFFAOYSA-N Cc1nc(SCC(=O)c2cccc(F)c2)n(Nc2ccccc2)c1C chembl_34, spark 3.0 3.0 3.5 [] [] ['Alkaloids'] fungi +PHIDDIBRSWPZIC-UHFFFAOYSA-N COc1ccc(C(=O)CSc2nc(C)c(C)n2Nc2ccccc2)cc1OC chembl_34, spark 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +YUNJUVBAOLUTFN-UHFFFAOYSA-N COc1ccc(C(=O)CSc2nc(C)c(C)n2Nc2ccccc2)cc1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +RVBMKLVFEIZTLE-UHFFFAOYSA-N COc1cccc(C(=O)CSc2nc(C)c(C)n2Nc2ccccc2)c1 chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +AXNWGZYJJWPCES-UHFFFAOYSA-N Cc1nc(SCC(=O)c2ccccc2)n(Nc2ccccc2)c1C chembl_34, spark 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +RFDXIVVVKMRMOD-VRKFHHGPSA-N CCCCCC1C(CCC)=NOC1CC[C@H](O)CCCCCCCC(=O)OC chembl_34, spark 5.0 5.0 [] [] ['Fatty acids'] gram-positive +KARMEZUHQBQJLS-VRKFHHGPSA-N CCCCCC[C@@H](O)CC1C(CCC)=NOC1CCCCCCCC(=O)OC chembl_34, spark 5.0 5.0 [] [] ['Fatty acids'] gram-positive +VERZSNQCDLNFBK-UHFFFAOYSA-N CCCCCCCCC1C(CCC)=NOC1CCCCCCCC(=O)OC chembl_34, spark 5.0 5.0 [] [] ['Fatty acids'] gram-positive +WXQRZGXETQYFPO-UHFFFAOYSA-N CCCC1=NOC(CCCCCCCCC(=O)OC)C1 chembl_34, spark 4.0 4.0 ['Epoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +LFGPPSCFJSHOTO-UHFFFAOYSA-N CCCc1cc(CCCCCCCCC(=O)O)on1 chembl_34, spark 4.0 4.0 ['Heterocyclic fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +INKLVWNBCNUWIW-UHFFFAOYSA-L CCCC1OCc2c(C[P+](c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(C)cc3)c(C[P+](c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(C)cc3)nc(C)c2O1.[Cl-].[Cl-] chembl_34 6.0 3.0 gram-positive +NTYPONLJTKTVTL-UHFFFAOYSA-N Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2c1OC(C)(C)OC2.O=[N+]([O-])[O-].O=[N+]([O-])[O-] chembl_34 4.0 3.0 gram-positive +ZQYODPOCEITBJE-UHFFFAOYSA-L Cc1ccc([P+](Cc2nc(C)c3c(c2C[P+](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)COC(C)(C)O3)(c2cccc(C)c2)c2cccc(C)c2)cc1.[Cl-].[Cl-] chembl_34 6.0 3.0 gram-positive +DUWCGZQOXKIVEG-UHFFFAOYSA-L CCCCCCCC1OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc(C)c2O1.[Cl-].[Cl-] chembl_34 5.0 3.0 gram-positive +AIQKCOOJHGUVFV-UHFFFAOYSA-L CCCCCC1OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc(C)c2O1.[Cl-].[Cl-] chembl_34 5.0 3.0 gram-positive +NIVYPNVXGPLKIQ-UHFFFAOYSA-L CCCCC1OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc(C)c2O1.[Cl-].[Cl-] chembl_34 5.0 3.0 gram-positive +RXQCXNVJQBEAGM-UHFFFAOYSA-M Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(CO)c2c1OC(C)(C)OC2.[Br-] chembl_34 5.0 gram-positive +MBNYUKKBHFWSHK-UHFFFAOYSA-L Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2c1OC(C)(C)OC2.[I-].[I-] chembl_34 5.0 gram-positive +OAEGIXNUPVBSSH-UHFFFAOYSA-L Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2c1OC(C)(C)OC2.[Br-].[Br-] chembl_34 6.0 gram-positive +VZQDCDYQBJRIGG-UHFFFAOYSA-M Cc1nc2c(c(CO)c1O)C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)C2.Cl.[Cl-].[Cl-] chembl_34 3.0 gram-positive +ZISOCJALKZQIHY-UHFFFAOYSA-M Cc1nc(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c(CO)c1O.Cl.[Cl-].[Cl-] chembl_34 3.0 gram-positive +KRGWHHDOEHZEFH-UHFFFAOYSA-M Cc1ccc([P+](Cc2nc(C)c(O)c(CO)c2C[P+](c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)(c2cccc(C)c2)c2cccc(C)c2)cc1.Cl.[Cl-].[Cl-] chembl_34 5.0 gram-positive +LECMLOQUHNXXCC-UHFFFAOYSA-M CCCC[P+](CCCC)(CCCC)Cc1nc(C)c(O)c(CO)c1C[P+](CCCC)(CCCC)CCCC.Cl.[Cl-].[Cl-] chembl_34 3.0 gram-positive +UZFQDDOEZCKBBI-UHFFFAOYSA-L Cc1nc2c(c3c1OC(C)(C)OC3)C[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)C2.[Cl-].[Cl-] chembl_34 4.0 gram-positive +FIXLTDZMSBZQTP-UHFFFAOYSA-L Cc1nc(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c2c1OC(C)(C)OC2.[Cl-].[Cl-] chembl_34 4.0 gram-positive +MNZHCKQLJHZMNE-UHFFFAOYSA-L Cc1nc(C[P+](c2cccs2)(c2cccs2)c2cccs2)c(C[P+](c2cccs2)(c2cccs2)c2cccs2)c2c1OC(C)(C)OC2.[Cl-].[Cl-] chembl_34 4.0 gram-positive +QAFIAOXMQTWQGD-UHFFFAOYSA-L Cc1ccc([P+](Cc2nc(C)c3c(c2C[P+](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)COC(C)(C)O3)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +LELKJCBYBRLCEO-UHFFFAOYSA-L CCCC[P+](CCCC)(CCCC)Cc1nc(C)c2c(c1C[P+](CCCC)(CCCC)CCCC)COC(C)(C)O2.[Cl-].[Cl-] chembl_34 6.0 gram-positive +DJRKTKJKLJTALV-UHFFFAOYSA-L Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2c1OC(C)OC2.[Cl-].[Cl-] chembl_34 5.0 gram-positive +HATNLKGZZQGLRV-UHFFFAOYSA-L Cc1nc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2c1OC(C(C)C)OC2.[Cl-].[Cl-] chembl_34 5.0 gram-positive +PPHPBTSSKDTORJ-UHFFFAOYSA-L CCCC1OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc(C)c2O1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +ORPLCVZQQUXIAH-UHFFFAOYSA-L CCC1OCc2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nc(C)c2O1.[Cl-].[Cl-] chembl_34 5.0 gram-positive +LTFCWYHTESSNLT-UHFFFAOYSA-M Cc1nc(C[P+](c2cccs2)(c2cccs2)c2cccs2)c(C[P+](c2cccs2)(c2cccs2)c2cccs2)c(CO)c1O.Cl.[Cl-].[Cl-] chembl_34 3.0 gram-positive +YQZRXRDKNNOEBQ-AWEZNQCLSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ncnc3c2)c(F)c1 chembl_34 7.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QHFTXVUFWFILTG-AWEZNQCLSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc3ncnn3c2)c(F)c1 chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +URBPETAAWZXGNX-HNNXBMFYSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ccnc3c2)c(F)c1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UCBOQKWCVAKXSI-HNNXBMFYSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc3nccn3c2)c(F)c1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NWLPPUYKURFGOD-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ncnc4c3)c(F)c2)C(=O)O1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GQLXQABHAWTKAE-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4ncnn4c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OMGYQMYQUBRDBB-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ccnc4c3)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ODJVUYVVIBAQJA-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4nccn4c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NNHYYXNJHNQTQJ-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4cncn4c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GVLPPSBPDBMEHP-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4ccnn4c3)c(F)c2)C(=O)O1 chembl_34 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BFCJONVWQLHOJJ-ZLKDFWOKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)CCC(=O)C[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AYBXOQNDOSRELU-SAPNQHFASA-N COc1cccc2nc3c(OC/C=C(\C)CCC=C(C)C)cccc3nc12 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GTZWCZPREISNMM-DTQAZKPQSA-N CC(C)=CCC/C(C)=C/COc1cccc2nc3c(O)cccc3nc12 chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FOTKGFOGIIZYTA-OYISTZKKSA-N C=C1CCCC(C)(C)C1CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1CO)C(=O)C=C(OC)C3=O chembl_34, spark 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +FOTKGFOGIIZYTA-FVKAXFGDSA-N C=C1CCCC(C)(C)C1CC[C@@]1(C)c2c(O)cc3c(c2O[C@@H]1CO)C(=O)C=C(OC)C3=O chembl_34, spark 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +OOGVVQMYQYWZGB-YAICJOCOSA-N C=C1CCCC(C)(C)C1CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C=C(OC)C3=O chembl_34, spark 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +OOGVVQMYQYWZGB-OIVWUYHGSA-N C=C1CCCC(C)(C)C1CC[C@@]1(C)c2c(O)cc3c(c2O[C@@H]1C)C(=O)C=C(OC)C3=O chembl_34, spark 4.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +OBEWOTSFSFDEAN-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(c(O)c1)-c1ccc(O)c(c1)CCc1ccc-2c(O)c1 chembl_34 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PYLIOUBAOCIMGU-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(c(F)c1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CTXRIYJNXKLXCR-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1ccc-2c(O)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CAILVWNDCKNABC-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XQVPDJQIKYHQEN-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1O)Oc1cccc(c1)CCc1ccc-2c(O)c1 chembl_34 5.0 [] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KLCCQSRPZIUDDL-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1F)CCc1ccc-2c(O)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DVHHHIADFLWGRF-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XQUQYOUBYNTAGV-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCCCC4(C)C(=O)O)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HQJKRWSBBBIPJK-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)C4)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XAKBUJMSYHVSRP-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCCC4(C)C(=O)O)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LURIJXSAKDBXEA-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cncc(N4CCC(C)(C(=O)O)CC4)c3)cc(-c3ccccn3)c2s1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BQMMRFSCMNFZSU-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)cn3)cc(-c3ccccn3)c2s1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KDEJGQOKCYEPLC-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZDIKOLMINUXGSX-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(O)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VMIAHALRMSSYGZ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(C(F)(F)F)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BGDFGUILEKFYGA-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VWGVZRSKDSKOCX-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RPPRAYQNSDDYNW-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 8.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JMDUFIAKFPSXMZ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(S(C)(=O)=O)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PCQLZNPLABVNRW-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(c5ccccc5)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LKARHSLPXNSSIL-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(C(=O)O)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YDZVDTLMNTWEPN-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XVIKDVDCYZJEQZ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3nc(N4CCC(C)(C(=O)O)CC4)ns3)cc(-c3ccccn3)c2s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CZMDWZPSXYKKPY-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(N)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VLPQRBBJRRYHBQ-FPLPWBNLSA-N CCOC(=O)/C=C\C(=O)c1cc2ccccc2s1 chembl_34, spark 6.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KFFBNQKEZMCBNL-ZHACJKMWSA-N CCOC(=O)/C=C/C(=O)c1ccc(C(C)(C)C)cc1 chembl_34, spark 5.5 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KFFBNQKEZMCBNL-KHPPLWFESA-N CCOC(=O)/C=C\C(=O)c1ccc(C(C)(C)C)cc1 chembl_34, spark 5.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AHHXISKBQIWGPL-ZHACJKMWSA-N CC(C)=CCOC(=O)/C=C/C(=O)c1ccc(C(C)(C)C)cc1 chembl_34, spark 6.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IELTXVBKZJKOJE-UHFFFAOYSA-N CCOC(=O)CCCc1ccc(C(C)(C)C)cc1 chembl_34, spark 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-negative +BWUIMJXNOHZXEC-KHPPLWFESA-N CN(C)C(=O)/C=C\Sc1ccc(C(C)(C)C)cc1 chembl_34, spark 5.0 4.0 4.0 [] [] [] gram-positive +CNZGYMFUXAMYKW-KTKRTIGZSA-N CNC(=O)/C=C\Sc1ccc(C(C)(C)C)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +FQCOXGKISPKWIR-KHPPLWFESA-N CC(C)(C)c1ccc(S/C=C\C(=O)OCC2CC2)cc1 chembl_34, spark 4.0 4.0 5.0 [] [] [] acid-fast +TVMQNJJLNHFOHQ-HJWRWDBZSA-N CC(C)(C)c1ccc(S/C=C\C(=O)O)cc1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +GXDAJPCUPWBWTF-UONOGXRCSA-N CCOC(=O)[C@@H]1O[C@H]1C(=O)c1ccc(C(C)(C)C)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ICPPAZJJTURTTJ-ZIAGYGMSSA-N CCOC(=O)[C@@H]1C[C@H]1C(=O)c1ccc(C(C)(C)C)cc1 chembl_34, spark 4.0 4.0 5.0 [] [] [] acid-fast +FVWGZBMASWEZCH-SOFGYWHQSA-N CCOC(=O)/C=C/Cc1ccc(C(C)(C)C)cc1 chembl_34, spark 5.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +APBQKTQKFFYBES-CMDGGOBGSA-N CC(C)(C)c1ccc(C(=O)/C=C/C(=O)O)cc1 chembl_34, spark 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VKSDVMRAUJXMLR-SEYXRHQNSA-N CC(C)N(C(=O)/C=C\Sc1ccc(C(C)(C)C)cc1)C(C)C chembl_34, spark 4.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +FPUVWNNZFABBAT-PFONDFGASA-N CN(C(=O)/C=C\Sc1ccc(C(C)(C)C)cc1)c1ccccc1 chembl_34, spark 4.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DLDNQRQALHXJAB-UHFFFAOYSA-N Brc1c(-c2ccc(-c3[nH]c4cc(C5=NCCN5)ccc4c3Br)cc2)[nH]c2cc(C3=NCCN3)ccc12.O=C(O)C(F)(F)F chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PDIVMYQGLYHLLX-UHFFFAOYSA-N Clc1c(-c2ccc(-c3[nH]c4cc(C5=NCCN5)ccc4c3Cl)cc2)[nH]c2cc(C3=NCCN3)ccc12.O=C(O)C(F)(F)F chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FDLNRZVGGGKAGP-UHFFFAOYSA-N Fc1c(-c2ccc(-c3[nH]c4cc(C5=NCCN5)ccc4c3F)cc2)[nH]c2cc(C3=NCCN3)ccc12.O=C(O)C(F)(F)F chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BSWLIQVWSPIOJT-UHFFFAOYSA-N O=C(O)C(F)(F)F.c1cc2cc(CCc3cc4ccc(C5=NCCCN5)cc4[nH]3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 5.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KLFFTGGOTQOENB-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)nc3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUYUKKGVDDGWQK-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)s3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HFKLSCRGACSZKU-UHFFFAOYSA-N O=C(O)C(F)(F)F.c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)s3)[nH]c2cc1C1=NCCN1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YSZVIRVBEDWCLF-TYYBGVCCSA-N C(=C/Cc1cc2ccc(C3=NCCCN3)cc2[nH]1)\Cc1cc2ccc(C3=NCCCN3)cc2[nH]1.O=C(O)C(F)(F)F chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HICCGCZETMTAAY-UHFFFAOYSA-N Cl.N=C(N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N)cc5[nH]4)cc3)[nH]c2c1 chembl_34 7.0 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UQLZAWBAVVIJEY-UHFFFAOYSA-N FC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(F)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1.O=C(O)C(F)(F)F chembl_34 7.0 6.5 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HTPHHPXDFQZTGW-UHFFFAOYSA-N CC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(C)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1.O=C(O)C(F)(F)F chembl_34 7.0 6.0 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZAVJRZUEAMJGSW-UHFFFAOYSA-N O=C(O)C(F)(F)F.c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UJMDXIMPQGIUHK-UHFFFAOYSA-N CC1(C)CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(C)(C)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1.O=C(O)C(F)(F)F chembl_34 7.0 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OSFAJLDPJKLVPQ-UHFFFAOYSA-N O=C(O)C(F)(F)F.OC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(O)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1 chembl_34 7.0 6.0 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AFWCPWYYWJKVGP-TYYBGVCCSA-N C(=C/Cc1cc2ccc(C3=NCCN3)cc2[nH]1)\Cc1cc2ccc(C3=NCCN3)cc2[nH]1.O=C(O)C(F)(F)F chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LHODSNWEWYPSFT-UHFFFAOYSA-N O=C(O)C(F)(F)F.c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1 chembl_34 7.0 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QSUBQVATODBATN-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)cn3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KVFAWBKDVKYJQL-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)cn3)[nH]c2cc1C1=NCCN1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TYSPFGQRCPLMRF-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)nc3)[nH]c2cc1C1=NCCN1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HQENGGRCVROPGN-UHFFFAOYSA-N NCc1ccc2cc(-c3ccc(-c4cc5ccc(CN)cc5[nH]4)cc3)[nH]c2c1.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +USVAAAIBIAGZIL-UHFFFAOYSA-N Cl.N/N=C(/N)c1ccc2cc(-c3ccc(-c4cc5ccc(/C(N)=N\N)cc5[nH]4)cc3)[nH]c2c1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSNKYEWZRHCDJH-UHFFFAOYSA-N COC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(OC)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1.O=C(O)C(F)(F)F chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZVZBEUKERGWXIL-UHFFFAOYSA-N c1cc2cc(CCCCc3cc4ccc(C5=NCCCN5)cc4[nH]3)[nH]c2cc1C1=NCCCN1 chembl_34, spark 6.0 5.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZFQIURWLBHXLMY-UHFFFAOYSA-N c1cc2cc(CCCc3cc4ccc(C5=NCCCN5)cc4[nH]3)[nH]c2cc1C1=NCCCN1 chembl_34, spark 5.0 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KBOIQPAHDHEWEI-UHFFFAOYSA-N O=C(O)C(F)(F)F.c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)o3)[nH]c2cc1C1=NCCN1 chembl_34 4.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GIISALXUTCRBCE-UHFFFAOYSA-N NC(=O)c1ccc2cc(-c3ccc(-c4cc5ccc(C(N)=O)cc5[nH]4)cc3)[nH]c2c1 chembl_34, spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VIEARCVLVNQGEO-UHFFFAOYSA-N N/C(=N\O)c1ccc2cc(-c3ccc(-c4cc5ccc(/C(N)=N\O)cc5[nH]4)cc3)[nH]c2c1 chembl_34, spark 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VYRDVNGDXYQQSW-UHFFFAOYSA-N CCOC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)OCC)cc5[nH]4)cc3)[nH]c2c1.Cl chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ONWRWAOKEMCQKO-NDENLUEZSA-N O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1N1CCCC1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YKHVUEOAZFSDAB-WQRHYEAKSA-N Cc1ccc(C(=O)/C(=C/c2ccccc2)n2cncn2)cc1C chembl_34 4.0 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QIALNVATRFXVIQ-WQRHYEAKSA-N Cc1ccc(C(=O)/C(=C/c2ccccc2)n2cncn2)c(C)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IRSXWWCLMHOKLX-NVMNQCDNSA-N CN(C)c1ccc(/C=C(/C(=O)c2ccc(F)cc2F)n2cncn2)cc1 chembl_34 4.0 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JONHCKMOPXXKIU-YBEGLDIGSA-N O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RCGNFKJPTIRJGU-JLPGSUDCSA-N O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(N2CCOCC2)cc1N1CCOCC1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +AFDMFOJMLYWPML-NDENLUEZSA-N O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1N1CCOCC1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XPXGVLISBYDXBZ-PXNMLYILSA-N O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1F chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PCLUMQAJKBQXFS-ITYLOYPMSA-N O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(N2CCCCC2)cc1N1CCCCC1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +NDPMYBZBGAIUQC-APSNUPSMSA-N O=C(/C(=C/c1ccc(Cl)cc1)n1cncn1)c1ccc(F)cc1F chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WJXSHWJWOLNAIF-APSNUPSMSA-N O=C(/C(=C/c1ccc(F)cc1)n1cncn1)c1ccc(F)cc1F chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DSPDMIIULOPNJT-SXGWCWSVSA-N O=C(/C(=C/c1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1 chembl_34 4.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BQMRSHMBRWTBLL-IUXPMGMMSA-N Cc1ccc(/C=C(/C(=O)c2ccc(F)cc2F)n2cncn2)cc1 chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YTPIMXUVVFPPPN-IUXPMGMMSA-N COc1ccc(/C=C(/C(=O)c2ccc(F)cc2F)n2cncn2)cc1 chembl_34 5.0 5.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CRNKJHGMZQCLLR-JLPGSUDCSA-N O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(N2CCCC2)cc1N1CCCC1 chembl_34 5.0 4.0 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GFCCCDYCMMEETL-BKUYFWCQSA-N O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1N1CCCCC1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QGJIFYAQOHMXTN-UHFFFAOYSA-N CC(c1ccc2oc3ccccc3c2c1)n1cc(-c2ccc3oc4ccccc4c3c2)nn1 chembl_34 4.0 [] [] [] acid-fast +FXCDRGJYHHQPSD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cn2cc(-c3ccc4oc5ccccc5c4c3)nn2)cc1 chembl_34 4.0 acid-fast +ZIUFARIJXLRDKR-UHFFFAOYSA-N c1ccc(Cn2cc(-c3ccc4oc5ccccc5c4c3)nn2)cc1 chembl_34 4.0 [] [] [] acid-fast +HQJICRIULHVWEQ-UHFFFAOYSA-N OCCCCn1cc(-c2ccc3oc4ccccc4c3c2)nn1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +LHTQZLSXOJNXET-UHFFFAOYSA-N CC(c1ccc2sc3ccccc3c2c1)n1cc(-c2ccc3oc4ccccc4c3c2)nn1 chembl_34 5.0 [] [] [] acid-fast +JYAQMLXUVXXVKS-UHFFFAOYSA-N CC(c1ccc([N+](=O)[O-])cc1)n1cc(-c2ccc3oc4ccccc4c3c2)nn1 chembl_34 5.0 acid-fast +JFTSMOODAUJTOE-UHFFFAOYSA-N COC(=O)c1ccc(Cn2cc(-c3ccc4oc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 [] [] [] acid-fast +YCEJIKGLLGZDKD-UHFFFAOYSA-N COc1ccc(C(C)n2cc(-c3ccc4oc5ccccc5c4c3)nn2)cc1 chembl_34 6.0 [] [] [] acid-fast +LOKXJVUUPQQRAC-UHFFFAOYSA-N Cc1ccc(C(C)n2cc(-c3ccc4oc5ccccc5c4c3)nn2)cc1 chembl_34 6.0 [] [] [] acid-fast +ODWIOLDHSUNXGZ-UHFFFAOYSA-N COc1ccc(Cn2cc(-c3ccc4oc5ccccc5c4c3)nn2)cc1 chembl_34 6.0 [] [] [] acid-fast +RRDHMUHQRCDCDJ-UHFFFAOYSA-N CCOC(=O)Cn1cc(-c2ccc3oc4ccccc4c3c2)nn1 chembl_34 6.0 [] [] [] acid-fast +YDLYABIXPRRVOI-UHFFFAOYSA-N Brc1ccc(Cn2cc(-c3ccc4oc5ccccc5c4c3)nn2)cc1 chembl_34 6.0 [] [] [] acid-fast +MVNFEOSKGWXGMK-UHFFFAOYSA-N COc1cccc(Cn2cc(-c3ccc4oc5ccccc5c4c3)nn2)c1 chembl_34 6.0 [] [] [] acid-fast +OYXKHRUMOMQSQC-UHFFFAOYSA-N Brc1cccc(Cn2cc(-c3ccc4oc5ccccc5c4c3)nn2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VTRKYTCRFSJQNE-SFQUDFHCSA-N C/C(=N\NC(N)=O)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NEWCFLSMDTYLMU-SFQUDFHCSA-N C/C(=N\NC(N)=S)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JSCGBKYXJWWOCF-RCCKNPSSSA-N C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 acid-fast +WZEMYJIDGZSNFR-HEHNFIMWSA-N C/C(=N\Nc1ccccc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IUKKSIAZKPIAHZ-CJLVFECKSA-N C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ONMJSAFFGUOJPF-JJIBRWJFSA-N CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(-n3c(C)ccc3C)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IKNFLNAIETVULX-RELWKKBWSA-N C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RXRCLVARIPXXIJ-NHFJDJAPSA-N C/C(=N\NC(=O)COc1ccc2ccccc2c1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +NLOOALSVMJTTPH-NHFJDJAPSA-N C/C(=N\NC(=O)COc1cccc2ccccc12)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +XDPDUXCGQXCYHS-CVKSISIWSA-N C/C(=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +GARHBKQODMKWTM-HAVVHWLPSA-N C/C(=N\NC(=O)COc1ccc(O)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +MCKKPEBGKFBGKG-JJIBRWJFSA-N C/C(=N\NC(=O)COc1ccccc1Cl)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GCJYRDUCGCXOFP-JJIBRWJFSA-N C/C(=N\NC(=O)COc1ccc(Br)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ODHNNCPVPUSGPG-JJIBRWJFSA-N C/C(=N\NC(=O)COc1ccc(Cl)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RMVNGSPDLWWVNP-LYBHJNIJSA-N C/C(=N\NC(=O)COc1ccc(C)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KWGXTHUHUDOVJI-PTGBLXJZSA-N C/C(=N\NC(=O)COc1ccccc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YAZKQFSQFBSYBQ-CJLVFECKSA-N C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SHZIJPQTJVNMLI-XQNSMLJCSA-N C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HAXBBDRHZMQGOJ-XQNSMLJCSA-N C/C(=N\NC(=O)c1ccc(Br)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RHTFNIQPTZTZKJ-XQNSMLJCSA-N C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NZYMUTMRYIXQES-PTGBLXJZSA-N C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YBLHHHZZRVGGDL-OQKWZONESA-N C/C(=N\NC(=O)c1ccccc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HFXCGBLXQFQJSH-XAYXJRQQSA-N C/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GKBWRNCKLQQOPO-LHLOQNFPSA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PRYDIUOIVPKNEW-CJLVFECKSA-N C/C(=N\NC(=O)c1cccnc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SMOXUKOIFFFMKS-CJLVFECKSA-N C/C(=N\NC(=O)c1ccncc1)c1ccc(-n2c(C)ccc2C)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XOUNBFYYNIFIPF-XNTDXEJSSA-N C/C(=N\NC(N)=O)c1ccc(-n2cccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YJGZKYXOSLCEDY-XNTDXEJSSA-N C/C(=N\NC(N)=S)c1ccc(-n2cccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SLXSRJLIZNLAQB-CPNJWEJPSA-N C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-n2cccc2)cc1 chembl_34 5.0 acid-fast +GEFCCETYSXPMTM-XDJHFCHBSA-N C/C(=N\Nc1ccccc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GTTPWLZDAMTRSI-XSFVSMFZSA-N C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FFCLXCXTZHWHHY-PXLXIMEGSA-N CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(-n3cccc3)cc2)cc1 chembl_34 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +UJFHOHJDHAXXHM-CAPFRKAQSA-N C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(-n2cccc2)cc1 chembl_34 6.0 [] [] [] acid-fast +WAEWICDQYMXQRM-XIEYBQDHSA-N C/C(=N\NC(=O)COc1ccc2ccccc2c1)c1ccc(-n2cccc2)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ITHJQJCSBOONCV-XIEYBQDHSA-N C/C(=N\NC(=O)COc1cccc2ccccc12)c1ccc(-n2cccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XLDVBAMYARMNGU-ZMOGYAJESA-N C/C(=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl)c1ccc(-n2cccc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ALBGCGRJQRJNHZ-RCCKNPSSSA-N C/C(=N\NC(=O)COc1ccc(O)cc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +MEMIRPTWUQPNJJ-PXLXIMEGSA-N C/C(=N\NC(=O)COc1ccccc1Cl)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +UGAWXKDNAUKIEI-PXLXIMEGSA-N C/C(=N\NC(=O)COc1ccc(Br)cc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WFYRRWXCUSBNOE-PXLXIMEGSA-N C/C(=N\NC(=O)COc1ccc(Cl)cc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KEOVWXBPSYBKQX-OQKWZONESA-N C/C(=N\NC(=O)COc1ccc(C)cc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] [] acid-fast +SAZWVUDDBUZIMG-LTGZKZEYSA-N C/C(=N\NC(=O)COc1ccccc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BJWRXTPSKFPZJC-XSFVSMFZSA-N C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +YCNCTYRTDHRRPU-LTGZKZEYSA-N C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FLXGBKRXELURDD-KGENOOAVSA-N C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FTCJECYLNFGIEE-KGENOOAVSA-N C/C(=N\NC(=O)c1ccc(Br)cc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CILIRFGRSGTIAC-KGENOOAVSA-N C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(-n2cccc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CWTROKYKOQSBHW-XSFVSMFZSA-N C/C(=N\NC(=O)c1ccncc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SPABSNPQWLKUFK-XSFVSMFZSA-N C/C(=N\NC(=O)c1cccnc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MKUZTMQIEGTSBK-HKOYGPOVSA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GAYXQKXKAJXCIL-LHLOQNFPSA-N C/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CBBIJKJKJSKQMN-HMMYKYKNSA-N C/C(=N\NC(=O)c1ccccc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BQTPIWGTMSPSKT-UHFFFAOYSA-N OCCNc1cc(C(F)(F)F)nc(-c2n[nH]c3cnccc23)n1 chembl_34, spark 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GVYPBLXKVYHADB-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(Cl)c(Cl)c2)nn1)Cc1cn(Cc2ccc(Cl)c(Cl)c2)nn1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +PHWQOVAGZJLENV-UHFFFAOYSA-N Cl.Cl.Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2cccc(Cl)c2)nn1)Cc1cn(Cc2cccc(Cl)c2)nn1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +BGLZVBRVSNLUEI-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(Cl)c(Cl)c2)nn1)Cc1cn(Cc2ccc(Cl)c(Cl)c2)nn1 chembl_34 3.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +KLJIJGSIJZBHMS-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2cccc(Cl)c2)nn1)Cc1cn(Cc2cccc(Cl)c2)nn1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +AYBLAVYIVNGVKO-UHFFFAOYSA-N Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(F)cc2)nn1)Cc1cn(Cc2ccc(F)cc2)nn1 chembl_34 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +ZMXDYDMCENJGDJ-UHFFFAOYSA-N Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2cccc(F)c2)nn1)Cc1cn(Cc2cccc(F)c2)nn1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +IFRQXCMHZHXKEB-UHFFFAOYSA-N Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccccc2F)nn1)Cc1cn(Cc2ccccc2F)nn1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MVXOWFQKEWVZNO-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(Cl)cc2Cl)nn1)Cc1cn(Cc2ccc(Cl)cc2Cl)nn1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +AAYUURGTSYGVEX-UHFFFAOYSA-N Cl.Cl.Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(Cl)cc2)nn1)Cc1cn(Cc2ccc(Cl)cc2)nn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZLQPLPQEIUMACZ-UHFFFAOYSA-N CCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1.Cl.Cl chembl_34 3.0 3.0 5.0 [] [] ['Alkaloids'] fungi +XLNGOOLSORELQY-UHFFFAOYSA-N CCCCCCn1cc(CN(Cc2cn(CCCCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1.Cl.Cl chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +KPNFMHWTIWNYJS-UHFFFAOYSA-N CCCCn1cc(CN(Cc2cn(CCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1.Cl.Cl chembl_34 3.0 4.0 [] [] ['Alkaloids'] fungi +QYJGOXNZZRAHBF-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2cccc(F)c2)nn1)Cc1cn(Cc2cccc(F)c2)nn1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +AFOJSCGJRAGNQJ-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccccc2F)nn1)Cc1cn(Cc2ccccc2F)nn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +FNZBWKNBNBBILK-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(Cl)cc2Cl)nn1)Cc1cn(Cc2ccc(Cl)cc2Cl)nn1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +GTMNWBKFVHLSDR-UHFFFAOYSA-N CCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1 chembl_34 3.0 5.0 [] [] ['Alkaloids'] fungi +JKDMZRBNUUIYPY-UHFFFAOYSA-N CCCCCCn1cc(CN(Cc2cn(CCCCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] fungi +KJMDSOTWZIIBGU-UHFFFAOYSA-N CCCCn1cc(CN(Cc2cn(CCCC)nn2)N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VSQXXPCZPGIHRA-UHFFFAOYSA-N Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(F)cc2F)nn1)Cc1cn(Cc2ccc(F)cc2F)nn1 chembl_34 3.5 4.0 3.0 [] [] ['Alkaloids'] gram-negative +QMEDQGOWCXVJEV-UHFFFAOYSA-N Cl.Cl.Cl.Cl.O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccccc2Cl)nn1)Cc1cn(Cc2ccccc2Cl)nn1 chembl_34 3.5 5.0 4.0 [] [] ['Alkaloids'] gram-negative +HAYPJGNRPUMHDE-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccccc2Cl)nn1)Cc1cn(Cc2ccccc2Cl)nn1 chembl_34 3.5 5.0 4.0 [] [] ['Alkaloids'] gram-negative +SMNKVVLBLMHZOK-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(Cl)cc2)nn1)Cc1cn(Cc2ccc(Cl)cc2)nn1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ORKFQPDSKITXKY-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 chembl_34 3.5 4.0 gram-negative +DSBAPLNSKJLPPM-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(F)cc2F)nn1)Cc1cn(Cc2ccc(F)cc2F)nn1 chembl_34 3.5 4.0 [] [] ['Alkaloids'] gram-negative +KCDWHFXDQPNEOH-UHFFFAOYSA-N O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N(Cc1cn(Cc2ccc(F)cc2)nn1)Cc1cn(Cc2ccc(F)cc2)nn1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +IAFRVIRFUCWTRJ-FLGOTCTISA-N Sc1nnc(-c2cnccn2)n1/N=C/C=C/c1ccccc1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +WNMJVNMUAITHKK-FRKPEAEDSA-N Oc1cccc(/C=N/n2c(S)nnc2-c2cnccn2)c1 chembl_34, spark 4.0 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +NVBLBIARMLXKKT-FRKPEAEDSA-N O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1 chembl_34, spark 4.5 5.0 gram-negative +JOQWGKVDXBGGBQ-CAOOACKPSA-N COc1cccc(/C=N/n2c(S)nnc2-c2cnccn2)c1 chembl_34, spark 4.0 4.75 [] [] ['Alkaloids'] gram-negative +DDKVBLAQOCHBOU-REZTVBANSA-N Fc1cccc(/C=N/n2c(S)nnc2-c2cnccn2)c1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +WXKJJSVHFAHSJD-REZTVBANSA-N Fc1ccccc1/C=N/n1c(S)nnc1-c1cnccn1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +TZQKATBJSGLJAG-REZTVBANSA-N Sc1nnc(-c2cnccn2)n1/N=C/c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NPHAZTWBWXLFIG-REZTVBANSA-N Fc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +LHKZNCITENPUSX-LZYBPNLTSA-N Sc1nnc(-c2cnccn2)n1/N=C/c1ccccc1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +GSTVNANXEMSUKD-CAOOACKPSA-N COc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +NUVCDXLKJKDCFX-FRKPEAEDSA-N Oc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1 chembl_34, spark 5.0 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +VZKOQBPCDCBJBH-NGYBGAFCSA-N Sc1nnc(-c2cnccn2)n1/N=C/c1ccc(Cl)cc1Cl chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HGQDFQGKCUPYRO-REZTVBANSA-N Sc1nnc(-c2cnccn2)n1/N=C/c1ccc(Br)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CMDCDXLINOLVID-QGMBQPNBSA-N COc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1OC chembl_34, spark 5.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IRSRYUNBQRONSZ-CAOOACKPSA-N Cc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1 chembl_34, spark 5.0 4.75 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LZVULOWJGCBMBR-OMCISZLKSA-N Oc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1O chembl_34, spark 5.0 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +PHBDKHXCMJDTAH-CAOOACKPSA-N COc1ccccc1/C=N/n1c(S)nnc1-c1cnccn1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LZRUNFVLRWPWLG-UFWORHAWSA-N COc1cc(/C=N/n2c(S)nnc2-c2cnccn2)cc(OC)c1OC chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YWEMXPBKGXXLJH-UFWORHAWSA-N COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1cnccn1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CNTAIQDCYAEVFL-UHFFFAOYSA-N OCCNc1cc(-c2n[nH]c3cnccc23)nc(C(F)(F)F)c1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RTMRUBMVULTXHO-FRKPEAEDSA-N Oc1ccccc1/C=N/n1c(S)nnc1-c1cnccn1 chembl_34, spark 6.0 6.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +CBQSPNLMOXKZHJ-UHFFFAOYSA-N COc1cc(O)c2c(=O)oc3cc(O)c(O)cc3c2c1 chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LTUNCRKOTGNALE-VMPREFPWSA-N COc1cc(O)c2c(c1)[C@@]1(OC2=O)C(C)=CC(=O)[C@]12C(=O)c1c(O)c(O)cc3oc(=O)c4c(O)cc(OC)c2c4c13 chembl_34 4.0 [] [] [] gram-positive +ZSERBFYMVHAVGU-MJLPRTPSSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCn3ncnn3)[C@@H]12 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LQMWEYHZTVPONX-MJLPRTPSSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCn3cnnn3)[C@@H]12 chembl_34 5.0 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XNBVYJOXTVOTBR-ICMREOOQSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCn3cnc4ccccc43)[C@@H]12 chembl_34 5.0 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QMKFRWQSVIHERX-AFEGNUHBSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCn3ccnc3)[C@@H]12 chembl_34 5.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SQLBBVPFLWCHOK-GJJQDPDKSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCNc3ccc([N+](=O)[O-])cc3)[C@@H]12 chembl_34 5.0 5.0 4.5 gram-positive +WRXSOQLQJYACKL-GJJQDPDKSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCNc3ccc(Br)cc3)[C@@H]12 chembl_34 4.5 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QEPWANMDFNSHKG-GJJQDPDKSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCNc3ccc(Cl)cc3)[C@@H]12 chembl_34 5.0 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +LKMKUQLAPYLXDX-ICMREOOQSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCNc3ccc(OC)cc3)[C@@H]12 chembl_34 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +UHFJDUGHFXYKSV-ICMREOOQSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCNc3ccc(C)cc3)[C@@H]12 chembl_34 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GLPBNKPXUVMLGA-JORIVFIJSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCN3CCNCC3)[C@@H]12 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WWSYFLXVNQQSAF-JORIVFIJSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCN3CCOCC3)[C@@H]12 chembl_34 5.0 5.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CKCZKCHLYCASCT-SNTUXTEOSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCN3CCCCC3)[C@@H]12 chembl_34 4.5 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NTDFZMSYHWIHHJ-JORIVFIJSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCN3CCCC3)[C@@H]12 chembl_34 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HPRCEZXFSZKVHG-JORIVFIJSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCN(CCO)CCO)[C@@H]12 chembl_34 4.0 4.0 4.5 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +IFNDWOLQNNOOHV-FKKHGFIMSA-N CCCCN(CCCC)CCn1c2c(c3ccccc31)[C@H]1[C@](C)(C(=O)OC)CCC[C@]1(C)c1ccc(C(C)C)cc1-2 chembl_34 5.0 5.0 5.0 [] [] ['Terpenoids'] fungi +CELFGZKQSGULCT-GJJQDPDKSA-N CCCN(CCC)CCn1c2c(c3ccccc31)[C@H]1[C@](C)(C(=O)OC)CCC[C@]1(C)c1ccc(C(C)C)cc1-2 chembl_34 5.0 5.0 4.5 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DJIXVKIYGGLUHH-JORIVFIJSA-N CCN(CC)CCn1c2c(c3ccccc31)[C@H]1[C@](C)(C(=O)OC)CCC[C@]1(C)c1ccc(C(C)C)cc1-2 chembl_34 4.5 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +OPCLWJVYCZTBLU-JJEZKPMQSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCN(C)C)[C@@H]12 chembl_34 4.0 4.0 [] ['Diterpenoids', 'Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +VVWDTKZRBOMUHT-CRXYYGHGSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCBr)[C@@H]12 chembl_34 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UPZBXNNTBPHEOX-JORIVFIJSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCn3c([N+](=O)[O-])cnc3C)[C@@H]12 chembl_34 6.0 5.0 5.0 gram-positive +HYCGAFXFIMNYTR-JJEZKPMQSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCn3ccnn3)[C@@H]12 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMSIRVRZLBFUBM-SNTUXTEOSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCN3CCN(C)CC3)[C@@H]12 chembl_34 5.5 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +DXOFARPHUWMJSP-BJPDOBEOSA-N CCC[C@H]1OC(=O)[C@H](O)CC/C=C/C[C@@H]1O chembl_34 5.0 5.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +DUSOBPDWRRVOIU-UHFFFAOYSA-N O=C(Cn1cc(-c2ccsc2)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +TZLIBXDHFBWJRI-UHFFFAOYSA-N O=C(Cn1cc(-c2cc3ccccc3c3ccccc23)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 [] [] [] acid-fast +NDTYJGZFZURKCS-UHFFFAOYSA-N COc1ccc2cc(-c3cn(CC(=O)N4c5ccccc5Sc5ccc(C(F)(F)F)cc54)nn3)ccc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HLBHUZXVQJSCTP-UHFFFAOYSA-N CC(=O)c1ccc(C)cc1OCc1cn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BOBBNHOIBVSFIE-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 ['Phenazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +APUUBZXMRWYIKX-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc(F)cc2F)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZCIGUJLGVSAMIQ-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc([N+](=O)[O-])cc2)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 acid-fast +GAZFDVHLGKGJPQ-UHFFFAOYSA-N COc1ccc(-c2cn(CC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)nn2)c(C)c1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YDXJDRHVXPOKOW-UHFFFAOYSA-N COc1cccc(-c2cn(CC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)nn2)c1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JTZNZWUQNHGIGF-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(CC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IGHUSGNDYRRBGE-UHFFFAOYSA-N Cc1ccc(-c2cn(CC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GBEJSUYRKHPUKQ-UHFFFAOYSA-N Cc1cccc(-c2cn(CC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)nn2)c1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YSFOQACSRXQMCA-UHFFFAOYSA-N O=C(Cn1cc(-c2ccccc2)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LVEKUSDRMHIVBV-UHFFFAOYSA-N O=C(Cn1cc(C2(O)CCCCC2)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FNOOLSYXGNXVQP-UHFFFAOYSA-N O=C(Cn1cc(C2(O)CCCC2)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OTXDDJPHHYJQMG-UHFFFAOYSA-N O=C(Cn1cc(CCc2ccccc2)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BKMWYENKSVSOME-UHFFFAOYSA-N O=C(Cn1cc(CCCO)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ABZGIFFRJQBWTK-UHFFFAOYSA-N CCCCCCc1cn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WBZCCOQROBVANU-UHFFFAOYSA-N CCCCCc1cn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nn1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LWFAGBYESAWEDO-UHFFFAOYSA-N CCCCc1cn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nn1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BNACJQWJZKPAPV-UHFFFAOYSA-N Cc1ccc2c(Br)cc(Br)c(O)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AYEPFJZNCHNHSW-UHFFFAOYSA-N Cl.O=Cc1ccc2cccc(O)c2n1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SLBPIHCMXPQAIQ-UHFFFAOYSA-N O=Cc1ccc2cccc(O)c2n1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IJEIVCMLPZNFEX-UHFFFAOYSA-N Cc1ccc2nc(NC(=O)CSc3nnc(-c4ccc5ncccc5c4)n3-c3cccc4ccccc34)sc2c1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YAOWQDVQTYIPSI-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc3ncccc3c2)n1-c1cccc2ccccc12)Nc1nc2ccccc2s1 chembl_34 3.5 3.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JEEQHXWUUDDBEY-UHFFFAOYSA-N CC(=O)Nc1ccc2nc(NC(=O)CSc3nnc(-c4ccc5ncccc5c4)n3-c3cccc4ccccc34)sc2c1 chembl_34 3.5 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GLXBREAOYGKFBI-UHFFFAOYSA-N N#Cc1ccc2nc(NC(=O)CSc3nnc(-c4ccc5ncccc5c4)n3-c3cccc4ccccc34)sc2c1 chembl_34 3.5 4.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SKKDIRPMGJJRTD-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc3ncccc3c2)n1-c1cccc2ccccc12)Nc1nc2ccc(I)cc2s1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DWLCSFVNFLSCLS-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc3ncccc3c2)n1-c1cccc2ccccc12)Nc1nc2ccc(Cl)cc2s1 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QHZTZIZOSVWNNO-UHFFFAOYSA-N CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccc5ncccc5c4)n3-c3cccc4ccccc34)sc2c1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +QLZLUKQBCVUPSQ-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc3ncccc3c2)n1-c1cccc2ccccc12)Nc1nc2ccc([N+](=O)[O-])cc2s1 chembl_34 4.0 4.0 4.5 fungi +IDOBPMZKSDFZAV-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc3ncccc3c2)n1-c1cccc2ccccc12)Nc1nc2ccc(Br)cc2s1 chembl_34 4.5 4.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GZUHDVJKBHPOTP-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccc3ncccc3c2)n1-c1cccc2ccccc12)Nc1nc2ccc(F)cc2s1 chembl_34 4.5 4.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SCILEVMZLHRQPW-UHFFFAOYSA-N COc1ccc2nc(NC(=O)CSc3nnc(-c4ccc5ncccc5c4)n3-c3cccc4ccccc34)sc2c1 chembl_34 4.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YOMMMROEEOFSMR-UHFFFAOYSA-N COc1cc(-c2nnc(-c3c(-c4cc(OC)c(OC)c(OC)c4)nn(-c4ccccc4)c3C)o2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ARPQYFKTHJEHBA-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1 chembl_34 5.0 5.0 4.0 gram-positive +MCBVXOYYHLEOIZ-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccc(Cl)cc3)o2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +IVVFXXPVXYUYLF-UHFFFAOYSA-N COc1cc(-c2nnc(-c3c(-c4ccccc4)nn(-c4ccccc4)c3C)o2)cc(OC)c1OC chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +GUFUDRODEYVSNK-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c(-c2ccccc2)nn1-c1ccccc1 chembl_34 5.0 5.0 4.0 gram-positive +UGQHHEYONMSNCG-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3c(-c4ccccc4)nn(-c4ccccc4)c3C)o2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HHJOHXOYBPTTBV-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccc(Cl)cc3)o2)c(-c2ccccc2)nn1-c1ccccc1 chembl_34 4.0 4.5 4.5 [] [] ['Alkaloids'] fungi +VLGXCUGKEIVWQJ-UHFFFAOYSA-N COc1cc(-c2nn(-c3ccccc3)c(C)c2-c2nnc(-c3ccccc3)o2)cc(OC)c1OC chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AFXYOFWQJCPMLK-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)c(C)c2-c2nnc(-c3ccccc3)o2)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AXMNVBSMVRDHSP-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccccc3)o2)c(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1 chembl_34 5.0 5.0 4.0 gram-positive +CIPUIRAYBBDUGC-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)c(C)c2-c2nnc(-c3ccccc3)o2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CNHXMARDKAFPKZ-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccccc3)o2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FAASHEWRVGPSGI-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccccc3)o2)c(-c2ccccc2)nn1-c1ccccc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +QDVISOFFGYJOPL-UHFFFAOYSA-N Cc1c(C(=O)NN)c(-c2ccccc2)nn1-c1ccccc1 chembl_34 4.0 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UNRVWMFAILHFPP-UHFFFAOYSA-N Cc1c(C(=O)NNC(=O)c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FWIYNXGMTSTQBJ-UHFFFAOYSA-N Cc1c(C(=O)O)c(-c2ccccc2)nn1-c1ccccc1 chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +ISSIRYDMNWXMRJ-SFTDATJTSA-N O=P(Oc1ccccc1)(Oc1ccccc1)[C@@]1(O)c2ccccc2C[C@@H]1Cl chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CLOLHBYRBPQONJ-HXUWFJFHSA-N O=P(Oc1ccccc1)(Oc1ccccc1)[C@](O)(CCl)c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DEZGVOPVZSAOBF-HXUWFJFHSA-N O=P(Oc1ccccc1)(Oc1ccccc1)[C@](O)(CCl)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RJRKKRSCWGCEOI-IRXDYDNUSA-N O=P(Oc1ccccc1)(Oc1ccccc1)[C@@]1(O)CCC[C@@H]1Cl chembl_34 4.0 4.0 [] [] [] gram-positive +FFHWNACRVDRZGX-OAHLLOKOSA-N C[C@](O)(CCl)P(=O)(Oc1ccccc1)Oc1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QTRGPHUHEKTRJL-ZDUSSCGKSA-N CC1(C)COP(=O)([C@@](O)(CCl)c2ccc(Cl)cc2)OC1 chembl_34 4.0 4.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +VXCTXBILYZHROO-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2cccc(C(C)C#N)c2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 6.0 acid-fast +QFIHIGRKMUJUEL-UHFFFAOYSA-N COc1cc(F)c(S(=O)(=O)Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)c(C(F)(F)F)c1 chembl_34, spark 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +NXEMGKHWGAWUPB-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2Cl)ccc1-n1cnc(Cl)c1 chembl_34, spark 5.0 4.0 4.0 6.0 acid-fast +DGISPBIZWJJKJV-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccco2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +ZXCVQEINMHLZLB-UHFFFAOYSA-N COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 6.0 acid-fast +UOVILTPJGUTJND-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)cc1OC chembl_34, spark 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JBQJQKPDKCOQMA-UHFFFAOYSA-N COc1ccc(S(=O)(=O)Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)cc1OC chembl_34, spark 4.0 4.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +KVENMFCUXORKPO-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2cccs2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +IFRDWRMKAFHRIP-UHFFFAOYSA-N COc1cc(NC(=O)c2cccc(C(C)C#N)c2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 6.0 acid-fast +XQFPYEXIFZFMNM-UHFFFAOYSA-N COc1cc(NC(=O)c2ccccc2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KYVRLEYDTPMILF-UHFFFAOYSA-N COc1cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YOLBSDZBXNNGGG-UHFFFAOYSA-N COc1cc(F)c(C(=O)Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)c(F)c1 chembl_34, spark 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +YXTYKDPULMIQLB-UHFFFAOYSA-N COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2Cl)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 6.0 acid-fast +CUVXEVZDSCPWPU-UHFFFAOYSA-N COc1ccc(C(=O)Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)cc1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PRFLLKXCOFUSLI-UHFFFAOYSA-N COc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MEZJWWWRFMJVSH-UHFFFAOYSA-N COc1cc(NC(=O)Cc2cccc(C(F)(F)F)c2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 5.5 [] [] ['Alkaloids'] acid-fast +KGCIDPNPHWVMBM-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 5.0 acid-fast +GIGQYZYDRZCGMX-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccccc2OC)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PONMRMPTENAACB-UHFFFAOYSA-N COc1cc(NC(=O)c2cccs2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OHBZAXXCPHENAL-UHFFFAOYSA-N COc1cc(NC(=O)c2c(F)ccc(C(F)(F)F)c2Cl)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +OWQIXGHDWMYNBU-UHFFFAOYSA-N COc1cc(NS(=O)(=O)C2(c3ccc(Cl)cc3)CC2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +MGBAZWYXZGDKAN-UHFFFAOYSA-N COc1cc(NS(=O)(=O)Cc2cccc(C(F)(F)F)c2)ccc1-n1cnc(Cl)c1 chembl_34, spark 5.0 4.25 4.0 6.0 [] [] ['Alkaloids'] acid-fast +JFYKPAZFRIJSMN-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1-n1cnc(Cl)c1 chembl_34, spark 5.0 4.75 4.0 5.0 [] [] ['Alkaloids'] gram-positive +BZQMYHALWFOGFT-UHFFFAOYSA-N COc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YWYAMWJIRRGWDO-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccccc2)ccc1-n1cnc(Cl)c1 chembl_34, spark 5.0 4.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RFCNDOWPXBXSRE-UHFFFAOYSA-N COc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +GLQZQZZDAXCIGD-UHFFFAOYSA-N COc1cc(NC(=O)c2ccco2)ccc1-n1cnc(Cl)c1 chembl_34, spark 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LDDPMNYPNALUMG-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2c(F)ccc(C(F)(F)F)c2Cl)ccc1-n1cnc(Cl)c1 chembl_34, spark 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +LVAYDEBKFQWADV-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(Cl)c1 chembl_34, spark 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +OCQPJFJZCHDESN-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)ccc1-n1cnc(Cl)c1 chembl_34, spark 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +APHIXPILELNTEX-KMKNWIINSA-N CC(=O)O[C@@H](CC[C@@H](C)[C@@H]1CCC(C)=C[C@H]1O)[C@](C)(O)CCC=C(C)C chembl_34 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +KFGRVIZTDZWTEP-GFCCVEGCSA-N NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KFGRVIZTDZWTEP-LBPRGKRZSA-N NC(=O)c1c(F)ccc(O[C@@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KFGRVIZTDZWTEP-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OC(CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JZZMIIKXHPHJJK-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)c(Br)o2)c1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WPDODDJNNLXMNV-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)c(Cl)o2)c1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ONGPJYSSZQHFBU-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +BXWFIOQDUMZKRV-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(Cl)cc3)c(Br)o2)c1F chembl_34 7.0 [] [] [] gram-positive +SPZSYUHLFVIQFN-UHFFFAOYSA-N Cc1nnc(CC(Oc2ccc(F)c(C(N)=O)c2F)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)o1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +UWDOIAQZTROSOG-UHFFFAOYSA-N CC(=O)OCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GRPHTWBAGBYXKH-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OC(CC(O)CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GGVKZTBCWNMNNP-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OC(CCC(=O)O)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XGWYMLHLBWQAIL-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OC(CCCO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QOAOOBLEORARMS-UHFFFAOYSA-N CN(C)CCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +LGROMENIPXXFFI-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OC(CCO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MWLJSWIGWFXOMH-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OC(c2cccnc2)c2nc(-c3ccc(Cl)cc3)c(Br)o2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XEHMZJXZTRXASU-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OC(CO)c2nc(-c3ccc(Cl)cc3)c(Br)o2)c1F chembl_34 7.0 [] [] [] gram-positive +NKBKZEWTZNJEDA-UHFFFAOYSA-N CCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(Cl)cc2)c(Br)o1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZQDSQWDBZRMAJP-UHFFFAOYSA-N CC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(OC(F)(F)F)cc2)c(Br)o1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ROANFOXRSKMMOQ-UHFFFAOYSA-N CC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(OC(F)(F)F)cc2)c(Cl)o1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VMZXYVWYPGADSK-UHFFFAOYSA-N CC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1 chembl_34 7.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +NKKWKBFXSXUMBM-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)c(C(F)(F)F)o2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CKFPXPMPOHEKTH-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)c(I)o2)c1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WFCUZOOSCHPNLZ-UHFFFAOYSA-N N#Cc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(C(F)(F)F)cc1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WJRLFSIGQYIVCL-UHFFFAOYSA-N COc1ccc(-c2nc(COc3ccc(F)c(C(N)=O)c3F)oc2-c2cncs2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LZARPHPKPSZKIW-UHFFFAOYSA-N COc1ccc(-c2nc(COc3ccc(F)c(C(N)=O)c3F)oc2-c2ccccc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +FESFEGYAYLTRLS-UHFFFAOYSA-N COc1ccc(-c2nc(COc3ccc(F)c(C(N)=O)c3F)oc2C2CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +NYZWQFAHOOXWDQ-UHFFFAOYSA-N CCc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(OC)cc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SQDNURCFEUZBED-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(Cl)cc3)c(CCCO)o2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AXZQWIHDTFQQAG-UHFFFAOYSA-N C=CCc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ASJZBRYZHCCTQR-UHFFFAOYSA-N CCCc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1 chembl_34 8.0 [] [] [] gram-positive +NHPSLVUBTKJQQY-UHFFFAOYSA-N CCOc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1 chembl_34 7.5 [] [] [] gram-positive +CKWSNUDZQUAPEN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(Cl)cc3)c(CO)o2)c1F chembl_34 5.0 [] [] [] gram-positive +IDRRXNPHACIYPO-UHFFFAOYSA-N COc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1 chembl_34 6.0 [] [] [] gram-positive +LJMXPSIXWLTNJN-UHFFFAOYSA-N Cc1oc(COc2ccc(F)c(C(N)=O)c2F)nc1-c1ccc(Cl)cc1 chembl_34 6.0 [] [] [] gram-positive +ZOSRSBBLPCCTHG-UHFFFAOYSA-N COc1ccc(-c2coc(COc3ccc(F)c(C(N)=O)c3F)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RDGAOJPLKLAOJS-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(Cl)cc3)co2)c1F chembl_34 5.0 [] [] [] gram-positive +LBWVXTGOMZOHSW-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(O)cc3)co2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GIYNLAILJGZPQV-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc(-c3ccccc3)co2)c1F chembl_34 5.0 [] [] [] gram-positive +AFGDKMNBPDAUEU-UHFFFAOYSA-N CCOc1cc(C(c2c(O)c3cc(C)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O chembl_34 5.0 5.0 [] [] [] gram-positive +GGIMKLRIFQZPDH-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(c3ccc(C(F)(F)F)cc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UWQDPQMSKRCWHP-UHFFFAOYSA-N Cn1c(N)c(C(c2ccc(C(F)(F)F)cc2)c2c(O)c3ccc4ccccc4c3oc2=O)c(=O)n(C)c1=O chembl_34 5.0 [] [] [] gram-positive +SIEMQADUBCULCS-UHFFFAOYSA-N COc1ccc(C(c2c(O)c3ccc4ccccc4c3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OOAFWTNFOGRDGG-UHFFFAOYSA-N Cn1c(N)c(C(c2ccc(C#N)cc2)c2c(O)c3ccc4ccccc4c3oc2=O)c(=O)n(C)c1=O chembl_34 4.0 gram-positive +IHQOEIZIAIZQJA-UHFFFAOYSA-N Cc1cc(O)c(C(c2c(N)n(C)c(=O)n(C)c2=O)C2CCCCC2)c(=O)o1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +OKPRDHIBDHJOQO-UHFFFAOYSA-N Cc1cc(O)c(C(c2ccc(C(F)(F)F)cc2)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)o1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +IFUKRZVCPZHRMI-UHFFFAOYSA-N Cn1c(N)c(C(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O chembl_34 6.0 gram-positive +XBNVQWMAJBQAKH-UHFFFAOYSA-N Cn1c(N)c(C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MYMLBZDWCBZOLE-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JMWSDVDYLLTIMS-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VWEPSCDMNAFAFD-UHFFFAOYSA-N Cn1c(N)c(C(c2cn(-c3ccccc3)nc2-c2ccccc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ABYAIVNHVYZRGR-UHFFFAOYSA-N COc1cc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PGAUVRSVFOLAFI-UHFFFAOYSA-N Cn1c(N)c(C(c2ccc(C#N)cc2)c2c(O)c3cc(F)ccc3oc2=O)c(=O)n(C)c1=O chembl_34 4.0 gram-positive +RPVJWGFYQDMLQG-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(O)c3cc(C)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZBLUFIDJHARACV-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(c3cn(-c4ccccc4)nc3-c3ccccc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZIPUSWWQKKJCFZ-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(c3ccc(C(C)C)cc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1 chembl_34 4.0 [] [] [] gram-positive +HVJLKQNSCNLUCD-UHFFFAOYSA-N CCCC(c1c(O)c2cc(C)ccc2oc1=O)c1c(N)n(C)c(=O)n(C)c1=O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RMKPTASYAAHGOM-UHFFFAOYSA-N COc1ccc(C(c2c(O)c3cc(C)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RMNDIPGZSOWHLO-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(c3ccc(F)cc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZGTHBZQYKNWWAS-UHFFFAOYSA-N COc1cc(C(c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc(OC)c1O chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +JNQQKTIEFOLYJN-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(c3ccc(C#N)cc3)c3c(N)n(C)c(=O)n(C)c3=O)c(O)c2c1 chembl_34 4.0 gram-positive +YAMUCRURRKYLSK-BRIHBJQLSA-N [C-]#[N+]C(=C)[C@@](Cc1ccc(OC)cc1)([N+]#[C-])C1C[C@@H](OC(=O)CO)CC[C@@H]1O chembl_34 7.0 [] [] [] gram-negative +RUNRQSGUAWXIHW-KBEDBAIKSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCN)NC1=O chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LPVLOXICDYAAJH-CHJSFECASA-N C/C(=C\c1ccc(N(C)C)cc1)C(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H]2OC(OC(C(=O)O)C(O)CO)O[C@H]2[C@@H]1N(C)C chembl_34 4.0 [] [] [] gram-positive +XJUHQLYDQQQVBO-UMTKSPECSA-N CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +IGMSWFSSMCZHFC-UHFFFAOYSA-N CC(C)=CCc1ccc(Cl)c2[nH]cc(CC3NC(=O)C(Cc4c[nH]c5c(Cl)cccc45)NC(=O)C4CCCN4C(=O)C(CS(=O)(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)CC(=O)O)C(C)C)COC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC3=O)c12 chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VYENIPDDWRCQMZ-HUCBOICYSA-N CCCC(C)/C=C(/C)C(=O)OC(CCCCCCC/C=C/C(=O)NCCC(=O)NC(CS(=O)(=O)O)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)O)Cc2ccc(OS(=O)(=O)O)c(c2)-c2cc1cc(OS(=O)(=O)O)c2O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)CCC(C)C chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SNWORFVUJMCOCT-UHFFFAOYSA-N CCCCCCCNc1cncc(C(N)=O)n1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +CNHXBPMMLRWLJK-UHFFFAOYSA-N NC(=O)c1cnc(NCCCc2ccccc2)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AIVZPFVGQSAWOR-UHFFFAOYSA-N NC(=O)c1cnc(NCCc2ccccc2)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RSVVUAYGPYETCT-UHFFFAOYSA-N CCCCCCNc1cnc(C(N)=O)cn1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +CAIAVCVOFHJNEB-UHFFFAOYSA-N CCCCCCNc1cncc(C(N)=O)n1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +YBOOMSJCJHFCMN-UHFFFAOYSA-N CCCCCNc1cncc(C(N)=O)n1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +VUUFCHLZEDSNOP-UHFFFAOYSA-N CCCCNc1cncc(C(N)=O)n1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +RPMLCOMZPSDSGJ-PCLIKHOPSA-N O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KQJJTMDNBTYDLK-VZUCSPMQSA-N Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)[nH]n1 chembl_34 6.0 5.0 gram-positive +IZUPBVBPLAPZRR-UHFFFAOYSA-N Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl chembl_34 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +DTIBYUZHZWFXKF-LICLKQGHSA-N COc1cccc(/C=N/NC(=O)c2ccc(C)cc2)c1O chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +UFBJCMHMOXMLKC-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 chembl_34 5.0 5.0 gram-positive +TWAZVQCIYKLGHD-CWRSTVTOSA-N C=C1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)C(C)C)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSC[C@@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CS/C=C\NC5=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C3=O)[C@@H](C)O)CSC2C)NC(=O)[C@H](CC(C)C)NC1=O chembl_34 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WURANJMKYPYVRB-QKJBSKPHSA-N C=C1NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)C(C)C)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSC[C@@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CS/C=C\NC5=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C3=O)[C@@H](C)O)CSC2C)NC(=O)[C@H](CC(C)C)NC1=O chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JFPAQLAXWZYADB-AQILIYKTSA-N C=C1NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)C(C)C)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSC[C@@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CS/C=C\NC5=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CC(O)CN4C3=O)[C@@H](C)O)CSC2C)NC(=O)[C@H](CC(C)C)NC1=O chembl_34 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HMBLRNOOKNBKOP-YYQXCDGESA-N C=C1NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)C(C)C)CSC[C@@H](C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSC[C@@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](CS/C=C\NC5=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4C(O)C(O)CN4C3=O)[C@@H](C)O)CSC2C)NC(=O)[C@H](CC(C)C)NC1=O chembl_34 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZOQULRMFSBBJJR-RQZCQDPDSA-N Cc1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)[nH]n1 chembl_34 6.0 5.0 [] [] [] gram-positive +KLWGWMIYMVGVJR-UDWIEESQSA-N Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1 chembl_34 5.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HHAZHPCYQNVQQE-WYMPLXKRSA-N Cc1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)c2cc(Br)ccc2n1 chembl_34 5.0 [] [] [] gram-positive +CUAGILPZBBQACL-UFFVCSGVSA-N COc1cccc(/C=N/NC(=O)c2cc(C)nc3ccc(Br)cc23)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IVAXOZBDCLFJFF-YDZHTSKRSA-N O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc2ccccc2cc1O chembl_34 5.0 ['Chalcones', 'Phenanthrenes'] ['Phenanthrenoids', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GGGQAAIOJWUELQ-RGVLZGJSSA-N O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc(Br)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QQUWFXMXRVAVCX-XDHOZWIPSA-N O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LPMHROIKNZUFCZ-CSKARUKUSA-N CC(=O)N(O)C/C=C/P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C chembl_34 5.0 [] [] [] acid-fast +WBVPLGRHSKPMHR-SOFGYWHQSA-N CCOP(=O)(/C=C/CN(O)C(C)=O)OCC chembl_34 4.0 [] [] [] acid-fast +FIIFZXQMNAISNE-VEELZWTKSA-M CC(=O)N(O)C/C=C/P(=O)([O-])O.[Na+] chembl_34 4.0 acid-fast +IPNUIDJXXUYLMM-UHFFFAOYSA-N CCOP(=O)(CCCCCN(O)C(C)=O)OCC chembl_34 4.0 [] [] [] acid-fast +JNDHSOHVIANXGY-UHFFFAOYSA-N CC(=O)N(O)CCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C chembl_34 4.0 [] [] [] acid-fast +PYBFZYXYVFGZFR-UHFFFAOYSA-N CCOP(=O)(CCCCN(O)C(C)=O)OCC chembl_34 4.0 [] [] [] acid-fast +PCAPQADOOHVDEL-UHFFFAOYSA-M CC(=O)N(O)CCP(=O)([O-])O.[Na+] chembl_34 4.0 acid-fast +UZJLWKDRKBTRKX-OAEBRMQMSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +CMRLUPNJGYYDEC-HFLUAYLVSA-N CCCC(=O)O[C@H]1[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)O[C@@H]1C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AIJNHLIXLLPUOK-GCOOTZGPSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)CCc3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JMQYGWVCIGVNGK-TZXRDXCQSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C/c3ccnc4ccccc34)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BMEIVFZSAYKBTN-BUYTYOHJSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XWFUEZZTOIQGNH-WBQXONPISA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 4.0 gram-positive +WQHMITIYPFZKJJ-PRYGRWQSSA-N COc1ccc(C(=O)O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)O[C@@H]2C)cc1 chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SRHVOHSJCFOQCV-IUZKLFKCSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LTZFUNSCOCWNCU-PZWOCLEYSA-N CO[C@H]1/C=C\C(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AVYJSWPMUHNFLX-AKYOQAJTSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZEGJDKBUPYCRTG-PWSUYJOCSA-N C[C@@H](O)CCCCC[C@H]1Cc2cc(O)c(C(=O)O)c(O)c2CO1 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +LAKJUFWBIQLBFF-LBPRGKRZSA-N O=C(O)c1c(O)cc2c(c1O)CO[C@@H](CCCCCCCO)C2 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +YULTUTUKMKNZHP-NVTQBHAOSA-N C[C@@H](O)CCCCC[C@H]1Cc2cc(O)c(C(=O)O)c(O)c2[C@@H](O)O1 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +XYOMNNRURKEWJB-GTNSWQLSSA-N O=C(O)c1c(O)cc2c(c1O)[C@@H](O)O[C@@H](CCCCCCCO)C2 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +FVOWQABXUMZLHH-VZEFYGNVSA-N OC[C@H]1O[C@H](Oc2cccc3nc4c(O)cccc4nc23)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JOXNFMAXWAPITK-UHFFFAOYSA-N Oc1cccc2nc3c(O)cccc3nc12 chembl_34 4.0 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XOQNJTMQFFAIPP-MZMZDCEBSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O.O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +ZFKNRTLKFAAYBN-OYXDOCPSSA-N COC1=CC(=O)O[C@H](c2coc(/C(=C/c3ccc(Cl)[nH]3)CO)n2)[C@@H]1C chembl_34 4.0 [] [] ['Alkaloids'] fungi +FNHBRXLNGCCUSU-UHFFFAOYSA-N COc1c(Br)cc(CC(=O)NCCCCC[N+](C)(C)C)cc1Br.[I-] chembl_34 4.0 gram-positive +ZDSHULZYSJQBKM-UHFFFAOYSA-M COc1c(Br)cc(C(=O)OCC[N+](C)(C)C)cc1Br.[Cl-] chembl_34 3.0 gram-positive +QZUTTXSQDMFTQC-OPQGOLPDSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(-n4cnc5c(N)ncnc54)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FWPINFLWQRKXMK-UHFFFAOYSA-N COc1ccc2nc(C)cc(SCc3ccc(C(C)(C)C)cc3)c2c1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +WLNPDRNFRDULLR-ZVHZXABRSA-N COc1ccc2cc(/C=N/Nc3ccnc4cc(OC)ccc34)ccc2c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +FSIQSZPBBDZCIG-UHFFFAOYSA-N COc1ccc(-c2c3c(nc4[nH]nc(-c5ccc(Cl)cc5)c24)-c2ccccc2C(=O)C3=O)cc1 chembl_34 5.0 [] [] [] acid-fast +DIZMCQPHAUVJAT-UHFFFAOYSA-N O=C1C(=O)c2ccccc2C2=C1C(c1ccccc1)c1c(-c3ccc([N+](=O)[O-])cc3)n[nH]c1N2 chembl_34 5.0 acid-fast +WIWFZRPNZZTROM-UHFFFAOYSA-N Cc1ccc(-c2n[nH]c3c2C(c2ccccc2)C2=C(N3)c3ccccc3C(=O)C2=O)cc1 chembl_34 5.0 [] [] [] acid-fast +VJJKEOFMKDYQSK-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(F)cc4)c12)C(=O)C(=O)c1ccccc1-3 chembl_34 5.0 [] [] [] acid-fast +RRFHZFDOHGOPGQ-UHFFFAOYSA-N Cc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)-c2ccccc2C(=O)C3=O)cc1 chembl_34 5.0 [] [] [] acid-fast +CLHHPOYZZGQNGO-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccccc4)c12)C(=O)C(=O)c1ccccc1-3 chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +FTXXQGOKWKBNRI-PHAGKYIGSA-N N[C@@H]1C[C@H](NC(=O)NCCO)[C@@H](O)[C@H](OCC(=O)N2CCOCC2)[C@H]1OCc1cn(CCO)nn1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UVAKSIXBGLDHTM-ABRLLLAPSA-N N[C@H]1C[C@@H]2[C@H](OCc3cnnn32)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +KRPZYOWDAYZQJH-QYKUSJBESA-N N[C@@H]1C[C@H](N)[C@@H](O)[C@H](OCc2cn(CCO)nn2)[C@H]1OCC(=O)N1CCCCC1 chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +ZCLAMLIEUCEMFD-IWTNGPMKSA-N NCC[C@H](O)C(=O)N[C@H]1C[C@@H]2[C@H](OCc3cnnn32)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +KWDDWMCNHYYNOY-VXJWHYQWSA-N NCCCC(=O)N[C@H]1C[C@@H]2[C@H](OCc3cnnn32)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 3.0 [] [] ['Alkaloids'] gram-positive +VONZYQSFRHCEHU-IWTNGPMKSA-N NCC[C@H](O)C(=O)N[C@H]1C[C@@H](n2cc(CO)nn2)[C@H](O)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 3.0 [] [] ['Alkaloids', 'Carbohydrates'] gram-positive +LTIXNKHUZIJLEV-VKHFAMPOSA-N NCC[C@H](O)C(=O)N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 3.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KTDPSJBBAKGRDB-ABRLLLAPSA-N N[C@H]1C[C@@H](n2cc(CO)nn2)[C@H](O)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 3.0 [] [] ['Alkaloids', 'Carbohydrates'] gram-positive +KKWQCOCTAALAES-AENMLLCGSA-N COc1cc(C[C@@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC[C@H]3CC[C@H](c4nnc(-c5ccc(N6CCC(OC)(C7CCCCC7)CC6)cc5)s4)CC3)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC2=O)ccc1O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +IQYJBSWSAKCMDX-ODLJZMMESA-N O=C(O)c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)c3nnc(-c4cccc(Br)c4)o3)C2=O)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FVZVHDXJOGGVMR-ODLJZMMESA-N O=C(O)c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)c3nnc(-c4cccc(Cl)c4)o3)C2=O)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VQQPZJYQELOOJH-NRPPHEFGSA-N Cc1cccc(-c2nnc([C@H](Cc3ccccc3)N3C(=O)/C(=C/c4ccc(C(=O)O)cc4)SC3=S)o2)c1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BQPHCAZPXCMERA-HNNXBMFYSA-N O=C1CSC(=S)N1[C@@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1 chembl_34 5.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VLBCLOYMQMIVAO-HNNXBMFYSA-N O=C1CSC(=S)N1[C@@H](Cc1ccccc1)c1nnc(-c2cccc(Br)c2)o1 chembl_34 5.5 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RCPUOBRGLFZQQT-HNNXBMFYSA-N O=C1CSC(=S)N1[C@@H](Cc1ccccc1)c1nnc(-c2cccc(Cl)c2)o1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HQDVZXFATYJEQX-INIZCTEOSA-N Cc1cccc(-c2nnc([C@H](Cc3ccccc3)N3C(=O)CSC3=S)o2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ISNHMYCRCQJVTG-NVNXTCNLSA-N O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3nnc(-c4cccc(Br)c4)o3)C2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GJJIUGQINIPYGI-NVNXTCNLSA-N O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3nnc(-c4cccc(Cl)c4)o3)C2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DWWVHTCTQVOEOW-YBEGLDIGSA-N Cc1cccc(-c2nnc(CN3C(=O)/C(=C/c4ccc(C(=O)O)cc4)SC3=S)o2)c1 chembl_34 4.0 [] [] [] gram-positive +SINPEWXXGMNBII-UHFFFAOYSA-N O=C1CSC(=S)N1Cc1nnc(-c2ccccc2)o1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ULHQVTSYLQGKQO-UHFFFAOYSA-N O=C1CSC(=S)N1Cc1nnc(-c2ccccc2F)o1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +BSBKWMAQOFJMLI-UHFFFAOYSA-N O=C1CSC(=S)N1Cc1nnc(-c2ccccc2Br)o1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +FDWBONZIBSYPTO-UHFFFAOYSA-N O=C1CSC(=S)N1Cc1nnc(-c2ccccc2Cl)o1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QEOPQVQPKACXGK-UHFFFAOYSA-N Cc1ccccc1-c1nnc(CN2C(=O)CSC2=S)o1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OSQYZFFIWHPJJY-UHFFFAOYSA-N O=C1CSC(=S)N1Cc1nnc(-c2ccc(Br)cc2)o1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +KZSAHDKQUBQPKL-UHFFFAOYSA-N O=C1CSC(=S)N1Cc1nnc(-c2ccc(Cl)cc2)o1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +BUSOXDAWZJXTNF-UHFFFAOYSA-N Cc1ccc(-c2nnc(CN3C(=O)CSC3=S)o2)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +CKOAQNZKOGUTLE-UHFFFAOYSA-N O=C1CSC(=S)N1Cc1nnc(-c2cccc(Br)c2)o1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +WHYORFONBBCSRM-UHFFFAOYSA-N O=C1CSC(=S)N1Cc1nnc(-c2cccc(Cl)c2)o1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +UQBJJHPQHYLNRO-UHFFFAOYSA-N Cc1cccc(-c2nnc(CN3C(=O)CSC3=S)o2)c1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +FDIVMSREIKIVCW-UHFFFAOYSA-N c1ccc(-c2nnc3c4ccccc4c(N4CCNCC4)nn23)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VVAACGIITIEGJF-UHFFFAOYSA-N Brc1ccc2cc(-c3cc4ccc(Br)cc4[nH]3)[nH]c2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FRCMKZZRMCWOHT-UHFFFAOYSA-N Brc1cc2cc(-c3cc4cc(Br)c(Br)cc4[nH]3)[nH]c2cc1Br chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CSWGJKGUJDALMJ-UHFFFAOYSA-N Cc1nnc2c3ccccc3c(N3CC(C)CC(C)C3)nn12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DIGXXTVUDQFOLP-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1 chembl_34 4.0 [] [] [] gram-positive +BFMUGUDJLLSTIO-UHFFFAOYSA-N Fc1ccc(Nc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1 chembl_34 5.0 [] [] [] gram-positive +DVBZEASKUCZDET-UHFFFAOYSA-N Cc1nnc2c3ccccc3c(Nc3ccccc3Cl)nn12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ITJQOZGMXCBEQN-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(C)nnc3c3ccccc23)cc1 chembl_34 4.0 [] [] [] gram-positive +TVXLNVHEYMHZRV-UHFFFAOYSA-N COc1ccc(Nc2nn3c(C)nnc3c3ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WULZAECXSPWEBR-UHFFFAOYSA-N Cc1ccc(Nc2nn3cnnc3c3ccccc23)cc1 chembl_34 4.0 [] [] [] gram-positive +XBXRQEHITXGOAT-UHFFFAOYSA-N COc1ccc(Nc2nn3cnnc3c3ccccc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RSMJHLMVCYNNOI-UHFFFAOYSA-N Clc1ccc(Nc2nn3cnnc3c3ccccc23)cc1 chembl_34 4.0 [] [] [] gram-positive +FCALCCPWZWCIOQ-UHFFFAOYSA-N Fc1ccc(Nc2nn3cnnc3c3ccccc23)cc1 chembl_34 4.0 [] [] [] gram-positive +UIADEIUIJBZENF-XMKRHESVSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.0 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JXYZGXNENDXNJP-PRUQPQGOSA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O chembl_34, spark 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SWZWUNILWPYIQU-LVDBLVHASA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O chembl_34, spark 4.5 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PLCAYWJCESQEBF-ZAUGLNQOSA-N CCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FSWZYRGQRGYQRR-IASSRSGUSA-N CCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.5 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JKOSDVHRHMBPPA-YCVAMNHMSA-N CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.5 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AVTXPUXBULDSGU-UORHQLCBSA-N CCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GKOHGRAOENXRJJ-HCXNLQMVSA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](NC(=O)CCc1c2ccccc2cc2ccccc12)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O chembl_34, spark 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GTSTTWKWLIZPCC-AOWXSCFISA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](NC(=O)CCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O chembl_34, spark 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KYEURUFGABDNRY-VCPQQGNGSA-N CCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +INCWMXOZZHTHEX-IJWATOORSA-N CCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.0 5.75 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BFWVEYLLAWYDQP-LNIFMGBISA-N CC[C@H](C)CC[C@H](O)CC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BFWVEYLLAWYDQP-YHZAPAAESA-N CC[C@@H](C)CC[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.0 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BFWVEYLLAWYDQP-WSNTWWIMSA-N CC[C@H](C)CC[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.0 5.75 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BJUNKDNHYYOTKZ-UHFFFAOYSA-N Fc1ccc2[nH]c(-c3cc4ccc(Br)cc4[nH]3)cc2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VVTDWMWCVMNCFZ-UHFFFAOYSA-N Clc1ccc2[nH]c(-c3cc4ccc(Br)cc4[nH]3)cc2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QYWVIWNIGODIMD-UHFFFAOYSA-N Brc1ccc2[nH]c(-c3cc4ccc(Br)cc4[nH]3)cc2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LSOOWNONAHWZOB-FNBMTDIMSA-N CCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BFWVEYLLAWYDQP-UIFXCCSQSA-N CC[C@@H](C)CC[C@H](O)CC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LCQOUVAWSRUAGH-RIKWHTPWSA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O chembl_34, spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VVUIKHYCLPVJFO-JWFUVEMMSA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O chembl_34, spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OGWJHBJYKIFNCD-OCSHBQQQSA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O chembl_34, spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QDEIRUNPKNWFAH-WMSMUMHGSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MBFHCVZAVYDUIM-HSVDLQLESA-N CCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34, spark 4.5 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SYDXHOVAQFCSSQ-KBHBYMSZSA-N NCCCC[C@H](N)CN[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](O)[C@@H](O)CO2)[C@H](O)[C@H]1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ICYBXEBHTIROHA-IUQUZFMMSA-N N[C@H](CN[C@@H]1C[C@H](N)[C@@]2(CC[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O)Cc1ccc(O)cc1 chembl_34 4.0 [] [] [] gram-negative +SYDXHOVAQFCSSQ-XOJWCFNFSA-N NCCCC[C@H](N)CN[C@@H]1C[C@H](N)[C@@]2(CC[C@H](O)[C@H](O)CO2)[C@H](O)[C@H]1O chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JHSOWXHMLVZPNH-LGFLNJHISA-N N[C@@H]1C[C@H](N)[C@@]2(CC[C@@H](CNC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)O2)[C@H](O)[C@H]1O chembl_34, spark 5.0 4.0 [] [] ['Carbohydrates'] gram-positive +ODFTUNCBTXTINQ-UISRAHIASA-N NCCCC[C@H](N)C(=O)NC[C@@H]1CC[C@@]2(O1)[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +LIXPGQKGCDZBRO-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc3c(c(-c4ccccc4)c2c1)CCCCC3 chembl_34 4.0 acid-fast +WIKSNOJUELFWOF-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc3c(c(-c4ccccc4)c2c1)CCCC3 chembl_34 5.5 acid-fast +SMYHNLDGMJSHFU-UHFFFAOYSA-N Clc1ccc2nc3c(c(-c4ccccc4)c2c1)CCC3 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LHDNYPBXFZBURA-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)noc1-c1ccc(-c2onc(-c3ccc(Cl)cc3)c2S(=O)(=O)c2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KDDSUHCGDNCBJJ-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)c2c(-c3ccc(Cl)cc3)noc2-c2ccc(-c3onc(-c4ccc(Cl)cc4)c3S(=O)(=O)c3ccc(C)cc3)cc2)cc1 chembl_34 4.5 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +AZELEUGHMURXII-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1c(-c2ccc(Cl)cc2)noc1-c1ccc(-c2onc(-c3ccc(Cl)cc3)c2S(=O)(=O)c2ccccc2)cc1 chembl_34 4.5 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +RNVGXJHGGQYXJH-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1-c1ccc(-c2c(S(=O)(=O)c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1 chembl_34 4.0 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +URAYGFSORCXCAC-UHFFFAOYSA-N Cl.N#Cc1c(NC(=O)c2cc(OCCNC(=N)N)ccc2Cl)sc2c1CCN(Cc1ccc(O)cc1)C2 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ADXONJKVVCIACG-UHFFFAOYSA-N Cl.N#Cc1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCNC(=N)N)ccc4Cl)c3C#N)C2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FEWCSUWTODDWGK-UHFFFAOYSA-N Cl.N#Cc1c(NC(=O)c2cc(OCCNC(=N)N)ccc2Cl)sc2c1CCN(Cc1cccc(O)c1)C2 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CVRXLWHEBNMPRC-UHFFFAOYSA-N COC(=O)c1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCNC(=N)N)ccc4Cl)c3C#N)C2)cc1.Cl chembl_34 5.0 4.0 gram-positive +MKXFJNHYDZAGQU-UHFFFAOYSA-N COc1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCNC(=N)N)ccc4Cl)c3C#N)C2)cc1.Cl chembl_34 4.0 4.0 gram-positive +NLZZARCLWUWUBY-UHFFFAOYSA-N Cl.N#Cc1c(NC(=O)c2cc(OCCNC(=N)N)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QDEAPNHQTJFXMN-UHFFFAOYSA-N COC(=O)c1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCN)ccc4Cl)c3C#N)C2)cc1 chembl_34 4.0 4.0 gram-positive +FGIXLTVFCWDSJS-UHFFFAOYSA-N N#Cc1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCN)ccc4Cl)c3C#N)C2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WJAWNRVSYZIPNV-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(OCCN)ccc2Cl)sc2c1CCN(Cc1cccc(O)c1)C2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +VQGFCNGSQPELLM-UHFFFAOYSA-N COc1ccc(CN2CCc3c(sc(NC(=O)c4cc(OCCN)ccc4Cl)c3C#N)C2)cc1 chembl_34 4.0 4.0 gram-positive +QSZUTYFWYBQBCL-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(OCCN)ccc2Cl)sc2c1CCN(Cc1ccccc1)C2 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NDECJUIJWZYCLP-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(OCCNC(=O)C(F)(F)F)ccc2Cl)sc2c1CCN(Cc1ccc(-n3cnnn3)cc1)C2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YXCSQOYSLFWESC-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(OCCN)ccc2Cl)sc2c1CCC(c1ccc(O)cc1)C2 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +LXBHQXIDIWLHRA-UHFFFAOYSA-N Cl.N#Cc1c(NC(=O)c2cc(OCCCNC(=N)N)ccc2Cl)sc2c1CCCC2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +TYEFMFBIEIJFNS-UHFFFAOYSA-N Cl.N#Cc1c(NC(=O)c2cc(OCCNC(=N)N)ccc2Cl)sc2c1CCCC2 chembl_34 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YGCXKELFHFCBMI-UHFFFAOYSA-N Cl.N#Cc1c(NC(=O)c2cccc(OCCNC(=N)N)c2)sc2c1CCCC2 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YIPZUIYHJLEQOD-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(OCCCN)ccc2Cl)sc2c1CCCC2 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FKLORPFLDMWBRQ-UHFFFAOYSA-N Cl.N#Cc1c(NC(=O)c2cc(OCCN)ccc2Cl)sc2c1CCCC2 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FTAOKHARMLZNBJ-UHFFFAOYSA-N Cl.N#Cc1c(NC(=O)c2cc(S(=O)(=O)NCCN)c(Cl)cc2Cl)sc2c1CCCC2 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +ZXJJGZWPFHKUKK-UHFFFAOYSA-M CCOC(=O)c1cc(C(=O)c2ccccc2)n2ccc(-c3cc[n+](CC(=O)c4ccc(OC)cc4)cc3)cc12.[Br-] chembl_34 6.0 acid-fast +GLZPCOQZEFWAFX-YFHOEESVSA-N CC(C)=CCC/C(C)=C\CO chembl_34, spark 4.25 3.5 4.0 4.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +VNYGDSNUPVEJKI-IWBCJCCCSA-N C/C(=C\CO)CC[C@H](C)CCC[C@H](C)CCCC(C)C chembl_34 6.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +QMVPMAAFGQKVCJ-UHFFFAOYSA-N CC(C)=CCCC(C)CCO chembl_34, spark 5.0 4.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +VAYGJZPWFPSXIH-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3cn(Cc4cc(=O)oc5ccc6ccccc6c45)nn3)ccc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +PNHZQIOZMXJHPR-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3cn(Cc4cc(=O)oc5cc(Cl)ccc45)nn3)ccc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +YTIYQVMHQWQWRN-UHFFFAOYSA-N O=c1cc(COc2ccc(I)cc2)c2cc(Br)ccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +DLLXNHFWCRKBJF-UHFFFAOYSA-N O=c1cc(COc2ccc(I)cc2)c2ccc(Cl)cc2o1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +UEDDICVALZJGJJ-UHFFFAOYSA-N O=c1cc(COc2ccc(I)cc2)c2cc(Cl)ccc2o1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +LNCBVVFHWCKSDU-UHFFFAOYSA-N O=c1cc(COc2ccc(I)cc2)c2ccc3ccccc3c2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +PBGJPNZJCIRIFM-UHFFFAOYSA-N O=c1cc(COc2ccc(I)cc2)c2c(ccc3ccccc32)o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +AMRSZTIBTBJGNS-UHFFFAOYSA-N COc1ccc2c(COc3ccc(I)cc3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MIDDUOCXZUFLGQ-UHFFFAOYSA-N COc1ccc2oc(=O)cc(COc3ccc(I)cc3)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ISBKMHYTFPPCQB-UHFFFAOYSA-N Cc1ccc2c(COc3ccc(I)cc3)cc(=O)oc2c1C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ZYZRHFYFUASNLW-UHFFFAOYSA-N Cc1ccc2c(COc3ccc(I)cc3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QXYWRKABFJOHLY-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(COc3ccc(I)cc3)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +JAJUWWRKEIVVIC-UHFFFAOYSA-N O=c1cc(COc2cccc(I)c2)c2cc(Br)ccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +XHOCTYFASLOAQG-UHFFFAOYSA-N O=c1cc(COc2cccc(I)c2)c2ccc(Cl)cc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +UOPSUKQKYCXZDC-UHFFFAOYSA-N O=c1cc(COc2cccc(I)c2)c2cc(Cl)ccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +AKUUAXUQPAIWMP-UHFFFAOYSA-N O=c1cc(COc2cccc(I)c2)c2ccc3ccccc3c2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +DYQVNCATCAWCGZ-UHFFFAOYSA-N O=c1cc(COc2cccc(I)c2)c2c(ccc3ccccc32)o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FCPMYKLZTAAPHF-UHFFFAOYSA-N COc1ccc2c(COc3cccc(I)c3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QVPSWWQHVHKBHG-UHFFFAOYSA-N COc1ccc2oc(=O)cc(COc3cccc(I)c3)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ADUYVANNVINNRZ-UHFFFAOYSA-N Cc1ccc2c(COc3cccc(I)c3)cc(=O)oc2c1C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NSJSNFHGCNROKG-UHFFFAOYSA-N Cc1ccc2c(COc3cccc(I)c3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MGWTVDHJVMRGBK-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(COc3cccc(I)c3)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QCMPYQVQPYMZNB-UHFFFAOYSA-N O=c1cc(COc2ccccc2I)c2cc(Br)ccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +BZORZZRGTDHFPR-UHFFFAOYSA-N O=c1cc(COc2ccccc2I)c2ccc(Cl)cc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QLANLMQWEBYNJF-UHFFFAOYSA-N O=c1cc(COc2ccccc2I)c2cc(Cl)ccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RVTWDDNFWAASLA-UHFFFAOYSA-N O=c1cc(COc2ccccc2I)c2ccc3ccccc3c2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FVNPATDDNSJAIR-UHFFFAOYSA-N O=c1cc(COc2ccccc2I)c2c(ccc3ccccc32)o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NNRLXVVWRTWMPN-UHFFFAOYSA-N COc1ccc2c(COc3ccccc3I)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +BRZGAGMBGJPNBY-UHFFFAOYSA-N COc1ccc2oc(=O)cc(COc3ccccc3I)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +UCTVXNVPSMKJFM-UHFFFAOYSA-N Cc1ccc2c(COc3ccccc3I)cc(=O)oc2c1C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +CUIZQPMHHOTBDR-UHFFFAOYSA-N Cc1ccc2c(COc3ccccc3I)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +BYEZKAFVSDWGAD-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(COc3ccccc3I)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ZSWCJCDCUIDKSG-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3cn(Cc4cc(=O)oc5ccc(Cl)cc45)nn3)ccc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XPHAAZPZTZJYMH-VCHYOVAHSA-N O=C(N/N=C/c1cccc(O)c1)c1cc2ccccc2oc1=O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +HCPYETPUJPYJPW-VXLYETTFSA-N O=C(Cc1cc(=O)oc2cc(O)ccc12)N/N=C/c1cccc([N+](=O)[O-])c1 chembl_34 5.0 acid-fast +XENKEQCVVAJZIL-UHFFFAOYSA-N O=C(NNC(=O)c1ccncc1)C(=O)c1c[nH]c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WMKUXNFTKQHMOD-XGMRHQJVSA-N CC1(C)O[C@H]2OC(Cn3cc(CSc4nc5ccccc5s4)nn3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UCPYRFKZAGOUDV-UHFFFAOYSA-N c1cncc(-n2cc(CSc3nc4ccccc4s3)nn2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UQZAIWDSVIOJEB-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-n2cc(CSc3nc4ccccc4s3)nn2)c1 chembl_34 5.0 acid-fast +PJVFWTUNYWQSSP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1 chembl_34 5.0 acid-fast +DDPGJLOIIALFJV-UHFFFAOYSA-N Brc1ccc(-n2cc(CSc3nc4ccccc4s3)nn2)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NOXJTJQDPOGGPB-UHFFFAOYSA-N Clc1cccc(-n2cc(CSc3nc4ccccc4s3)nn2)c1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HBAUCUORDJATMA-UHFFFAOYSA-N Clc1ccccc1-n1cc(CSc2nc3ccccc3s2)nn1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MDNGFEBCGNPXPH-UHFFFAOYSA-N O=C(CSc1nc2ccccc2s1)Nc1ccccn1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RGAPNWPSQQRTQO-UHFFFAOYSA-N O=C(CSc1nc2ccccc2s1)Nc1ccc(F)cc1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +INPISQBXEIWVBV-UHFFFAOYSA-N O=C(CSc1nc2ccccc2s1)N1CCSCC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GTUIRORNXIOHQR-UHFFFAOYSA-N CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 chembl_34 9.0 acid-fast +MJWABJMLXRFZIX-JJXSEGSLSA-N COc1cc(O)cc2c1C(=O)C1=C(C2=O)[C@@H](O)[C@](C)(O)[C@H](O)[C@H]1O chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AAHQQIFXAQHGBD-WBMJQRKESA-N COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C2=O chembl_34, spark 5.0 5.5 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +VEGRZYSJCNPLRM-UHNFBRDESA-N COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O chembl_34, spark 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MJWABJMLXRFZIX-JONQDZQNSA-N COc1cc(O)cc2c1C(=O)C1=C(C2=O)[C@H](O)[C@](C)(O)[C@H](O)[C@H]1O chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VSMBLBOUQJNJIL-FZKCQIBNSA-N COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@H](O)[C@@](C)(O)[C@@H]1O chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CVXJXGVRIVGSFV-AQHGXEDSSA-N COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)[C@@H](O)[C@@](C)(O)[C@@H]1O chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VEGRZYSJCNPLRM-AMKSKSKJSA-N COc1cc(O)c2c(c1)C(=O)C1=C(C[C@H](O)[C@@](C)(O)[C@@H]1O)C2=O chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WCDSEXBCUGEBMO-YFVPKAEFSA-N COc1cc(O)c2c(c1)C(=O)[C@@H]1[C@H](C[C@@H](O)[C@@](C)(O)[C@@H]1O)[C@H]2O chembl_34 5.0 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +QJPIXVDUWUJAIT-YLHGYNODSA-N COc1cc(O)c2c(c1)C(=O)[C@H]1C[C@](C)(O)[C@H](O)C[C@@H]1[C@H]2O chembl_34 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VSMBLBOUQJNJIL-JJXSEGSLSA-N COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O chembl_34, spark 5.0 5.5 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +WRNLEMKPLFRUFO-LSDHHAIUSA-N C[C@@]1(O)CCC2=C(C(=O)c3cccc(O)c3C2=O)[C@@H]1O chembl_34 5.5 5.0 5.0 ['Angucyclines', 'Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XYUBSZCSRXXLAK-INIZCTEOSA-N COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc3c(c1O)C=CC(C)(C)O3)CO2 chembl_34 5.0 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AUNWVTOCYQITLL-INIZCTEOSA-N COc1c2c(cc3c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO3)OC(C)(C)C=C2 chembl_34 5.0 5.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NPCBOHBGCANYKG-INIZCTEOSA-N COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c3c1OC(C)(C)C=C3)CO2 chembl_34 5.0 5.0 ['Isoflavanones', 'Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AXLJPECJCPNXRX-FQEVSTJZSA-N COc1cc2c(c(OC)c1CC=C(C)C)C(=O)[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 chembl_34 4.0 6.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GBRZTUJCDFSIHM-KRWDZBQOSA-N COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 chembl_34 5.0 6.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CFWLRXJPRRCJTI-UHFFFAOYSA-N COc1c2c(cc3oc(=O)c4c5ccc(O)cc5oc4c13)OC(C)(C)CC2 chembl_34 4.0 ['Coumestan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WLPHLDLTTPUDSI-UHFFFAOYSA-N COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c(O)c1CC=C(C)C chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LUEGFADCLCQHCT-INIZCTEOSA-N COc1c(CC=C(C)C)c(O)cc2c1C[C@H](C1=CC(=O)C(O)=C(CC=C(C)C)C1=O)CO2 chembl_34 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GQWYWHOHRVVHAP-DHKPLNAMSA-N C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 chembl_34 5.0 ['Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +OAFHXXLDJMFMEK-UHFFFAOYSA-N CCOc1cccc(CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +HSJSNBOEYMXOHH-UHFFFAOYSA-N CCOc1cccc(CC(=O)Nc2nc(-c3ccccc3)cs2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +AIKZMHUYNNXENU-UHFFFAOYSA-N COc1ccnc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IBXXLUITHJZEEW-VILRHMTMSA-N CCCCn1cc[n+](Cc2cc(/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cc(C[n+]4ccn(CCCC)c4)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)c1.[Cl-].[Cl-] chembl_34 5.0 5.0 4.0 gram-positive +QYRCJDUCRFJVTR-LRKCTVFQSA-N Cc1[nH]cc[n+]1Cc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C[n+]3cc[nH]c3C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Cl-].[Cl-] chembl_34 5.0 5.0 4.0 gram-positive +NQLKVBISYLXLQA-IHPYQUNTSA-N CCn1cc[n+](Cc2cc(/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cc(C[n+]4ccn(CC)c4)cc(C(C)(C)C)c3O)c(O)c(C(C)(C)C)c2)c1.[Cl-].[Cl-] chembl_34 5.0 gram-positive +BYXNBZHFFVVABW-CXOSUTOZSA-N Cc1[nH]cc[n+]1Cc1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C[n+]3cc[nH]c3C)ccc2O)c1.[Cl-].[Cl-] chembl_34 5.0 5.0 gram-positive +BKGXJUUNSRWNOC-LRKCTVFQSA-N CCCCn1cc[n+](Cc2ccc(O)c(/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cc(C[n+]4ccn(CCCC)c4)ccc3O)c2)c1.[Cl-].[Cl-] chembl_34 5.0 5.0 gram-positive +QHFLIWNNHUIBHN-SEILFYAJSA-N CCn1cc[n+](Cc2ccc(O)c(/C=N/[C@@H]3CCCC[C@H]3/N=C/c3cc(C[n+]4ccn(CC)c4)ccc3O)c2)c1.[Cl-].[Cl-] chembl_34 5.0 gram-positive +OYLJDLKHYRXPGS-VXLYETTFSA-N N#Cc1ccc(/C=N/NC(=O)CN2CCc3sccc3C2)cc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BTUALHWPHZVYMZ-YBFXNURJSA-N CN(C)c1ccc(/C=N/NC(=O)CN2CCc3sccc3C2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AZGCQHGHZOATKS-DJKKODMXSA-N COc1cccc(N)c1/C=N/NC(=O)CN1CCc2sccc2C1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LGFWKHCYMAHZAB-VXLYETTFSA-N COc1ccc(/C=N/NC(=O)CN2CCc3sccc3C2)cc1OC chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +ZAMGQRPSEUWNBM-VXLYETTFSA-N COc1ccc(OC)c(/C=N/NC(=O)CN2CCc3sccc3C2)c1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +QOOBKSUKEREEOH-VXLYETTFSA-N COc1ccc(/C=N/NC(=O)CN2CCc3sccc3C2)c(OC)c1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +RANZCOQODWIMSV-CAOOACKPSA-N O=C(CN1CCc2sccc2C1)N/N=C/c1ccc(O)c(O)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +KTJUFPUXOYJWCI-UFWORHAWSA-N O=C(CN1CCc2sccc2C1)N/N=C/c1c(Cl)cccc1Cl chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YYTAZEAYRDEDEU-GIJQJNRQSA-N O=C(CN1CCc2sccc2C1)N/N=C/c1ccc(Cl)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +GXYQMQFGUGBPHC-GIJQJNRQSA-N O=C(CN1CCc2sccc2C1)N/N=C/c1ccccc1Cl chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +ZURYXKJPYBCOQQ-UHFFFAOYSA-N CCCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AEFJBLZLISBPCG-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N(C)C)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +KEHYWWBLKZCPPG-UHFFFAOYSA-N CCCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(C)C chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ZQDJPXDLCXVZNB-UHFFFAOYSA-N CCCOCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(C)C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YBOBZJKLUZRUIW-UHFFFAOYSA-N CCCCCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(C)C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AYQPCZHRWCWCTL-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +OEYQGECIUNQIHC-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FZGZLGDMJWZYBH-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1cccc(Br)c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZHMAPQJQDSTKJP-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(Br)cc1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GOULJXIKLHTLCF-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccco1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WSDAIHXSQVCBTQ-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WHJOZFIBAJLGLQ-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(C(C)(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BESJCRUOAWMZKJ-UHFFFAOYSA-N CCCc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IPGCPWSCXYOTID-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N(C)C)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YZYYZBRKKQNWIR-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(OC(F)(F)F)cc1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GRNONRUCNUPVQF-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(OC(F)F)cc1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OCBQQBBDQTUGDX-UHFFFAOYSA-N COc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N(C)C)cc1 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DSBJMOYFBOXLHN-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccccc1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DGRVIWVZZYTUJP-UHFFFAOYSA-N CCCOCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PIFOEHPKPJYCEM-UHFFFAOYSA-N CCCCCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HFPOZGQFJPNHPI-UHFFFAOYSA-N O=C(CCc1ccccc1)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SLQMUHUVWMHGHA-UHFFFAOYSA-N O=C(Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1)c1ccc(Br)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WFZGMZDKRBVWRM-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N2CCCC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MHEAELYHFNPPTF-UHFFFAOYSA-N COc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N2CCCC2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZUHBCIKMAGZFOC-UHFFFAOYSA-N O=C(Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1)c1ccccc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CCZAPBXWIBRHQX-UHFFFAOYSA-N CCCOCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MDGDKRNEGWDFGU-UHFFFAOYSA-N CCCCCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HJAJRSJTIIFTGW-UHFFFAOYSA-N C=Cc1cccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N(CC)CC)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JXMUQEUNFXCIAC-UHFFFAOYSA-N CCN(CC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VLNBALVQHZPPEB-UHFFFAOYSA-N CCN(CC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1cnccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HPDNYLHEKYGHDE-UHFFFAOYSA-N CCN(CC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(N(C)C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GBDQWPGWVWZXGT-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N(CC)CC)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NUWCWJXGLBLMKV-UHFFFAOYSA-N CCN(CC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VNELZEYHXYUYCI-UHFFFAOYSA-N CCCCNC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(C)C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DEMZLQKTAXZBDF-UHFFFAOYSA-N CCCNC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KJPYYICHEBJETB-UHFFFAOYSA-N O=C(NCc1ccccc1)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HOPQFLMZUIOTOX-UHFFFAOYSA-N CCCCNC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JJDIYGXAPQNXAW-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCC(F)(F)F chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FLQQGHKGKRYXDR-UHFFFAOYSA-N O=C(Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1)OCC(F)(F)F chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RDWDPNKPLGRCBU-UHFFFAOYSA-N CCN(CC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCC(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BWXZYJLQADZYFP-UHFFFAOYSA-N CCN(CC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCCOCCOC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OGFHGEMKKYCCOA-UHFFFAOYSA-N CCOCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(C)C chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +VZUCBESJXRUTIS-UHFFFAOYSA-N CCOCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UGHAULLHTBIFHY-UHFFFAOYSA-N CCOCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XLWWIGCIKXBHTB-UHFFFAOYSA-N COCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NQXYEULAQJUXAW-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCc1ccccc1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +IGTDHBWUMAYRLI-UHFFFAOYSA-N CCCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CCN(CC)CC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HXBWAEARUAKVRH-UHFFFAOYSA-N CCCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CCN(C)C chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XTQGKXDYRVETHZ-UHFFFAOYSA-N CCCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CCC)CCC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SOFUJZVVQNHPTL-UHFFFAOYSA-N CCN(CC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(OC)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZGYVJIQNSGQUKA-UHFFFAOYSA-N O=C(Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1)OCc1ccccc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MMGPENLTZQKVBO-UHFFFAOYSA-N CCCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QWPVIAIXXJQZRR-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccccc1[N+](=O)[O-])c1ccncc1 chembl_34 6.0 fungi +FLBNDYAGBWVXFJ-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(I)cc1)c1ccncc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NSZXXDRHAXJXQU-UHFFFAOYSA-N CC(=O)Nc1ccc(NC(=S)NNC(=O)c2ccncc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FFHIKXXAROVKKM-UHFFFAOYSA-N O=C(NNC(=S)Nc1cccc(Cl)c1)c1ccncc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YROIJMSKKWISEM-UHFFFAOYSA-N Cc1cccc(C)c1NC(=S)NNC(=O)c1ccncc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QVPPQDAPAFWTCK-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccncc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +GDEQICJHJBGISZ-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccccc1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KNVYIYGEARCNOK-CIAFOILYSA-N CCCCc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RSOFZSXCWSIXCK-SRZZPIQSSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C(C)(C)C)cc2)nc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LXDVJISXRWDPMP-SRZZPIQSSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc3ccccc3c2)nc1C chembl_34 6.0 [] [] [] gram-positive +WEQNMHLMURVFKU-YZSQISJMSA-N CCCCCCCCCc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GZLOJWLNEZULRN-BUVRLJJBSA-N CCCCCCCc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GCLUFNYOMDOPSK-LPYMAVHISA-N CCCCCc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FBDWSKLZZOCUIZ-RGVLZGJSSA-N CCCc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KVKQMBZAUJUEIM-YDZHTSKRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(-c3ccccc3)cc2)nc1C chembl_34, spark 6.0 5.5 [] [] [] gram-positive +UVHBBPVWLRSOMZ-YDZHTSKRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C3CCCCC3)cc2)nc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CLMIKDMOUKLWMW-YDZHTSKRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C3=CCCCC3)cc2)nc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OQKMPCHIBADXST-OALUTQOASA-N COc1ccc(N2C[C@@H](COc3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)OC2=O)cc1 chembl_34, spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WHBAQEXUJWHAQX-ROUUACIJSA-N CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H]3CN(c4ccccc4)C(=O)O3)c(F)c2)C(=O)O1 chembl_34, spark 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SQEWBFGVYHAKHJ-ZDUSSCGKSA-N O=C1O[C@H](COc2ccccc2F)CN1c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +JWMLDVQQXIQBEU-ACRUOGEOSA-N CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H]3CN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)C(=O)O3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YCOCRPIIVSXDGH-ACRUOGEOSA-N CC(=O)NC[C@H]1CN(c2ccc(NC[C@H](O)COc3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AOCOSJYMTXOFOP-RYUDHWBXSA-N CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H]3CNC(=O)O3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OQKMPCHIBADXST-RBUKOAKNSA-N COc1ccc(N2C[C@H](COc3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)OC2=O)cc1 chembl_34, spark 4.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WHBAQEXUJWHAQX-ZWKOTPCHSA-N CC(=O)NC[C@H]1CN(c2ccc(OC[C@H]3CN(c4ccccc4)C(=O)O3)c(F)c2)C(=O)O1 chembl_34, spark 4.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LMYWCPYZXIBVKW-ROUUACIJSA-N CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3ccccc3)c(F)c2)C(=O)O1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] acid-fast +DVMZUUWMDRDQEF-HKUYNNGSSA-N COc1ccc(NC[C@H](O)COc2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] acid-fast +JJTWYSYJPYRELQ-IKXQUJFKSA-N CCCCCCN(Cc1cccc2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 5.0 [] [] [] gram-negative +SSJDIORDZSNMKP-ROPHLPQBSA-N CCCCCCCCCCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZPPWVDPETPEVSE-ASMAMLKCSA-N CCCCCCCCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BMWVYMMIZYIVRU-IKXQUJFKSA-N CCCCCCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RRLLGSILSLVWEB-ZXVJYWQYSA-N CCCCCCCCCCCCN(Cc1cccc2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FUFRGTZWSIXHHV-ROPHLPQBSA-N CCCCCCCCCCN(Cc1cccc2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JRHMSKJPGQRHRQ-ASMAMLKCSA-N CCCCCCCCN(Cc1cccc2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FKMTZMPVJDOGJU-UJXPALLWSA-N CCCCCCCCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LSAUDQXEHYZPHT-LPCSYZHESA-N CCCCCCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WLKJEJKZXCNXIE-WLOLSGMKSA-N CCCCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +BBTDBMZISMQSDQ-IFUPQEAVSA-N CCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DBVDIZHBRYWINZ-FGJQBABTSA-N CCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DIPHAWPUEAKFSW-FJSYBICCSA-N CCCCCCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SCNVEYLPAVMGOI-UHFFFAOYSA-N Cc1coc2cc3oc(C(=O)N4CCc5ccccc5C4)c(C)c3cc12 chembl_34 3.5 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LDSCAVHSMFXEQC-UHFFFAOYSA-N CCN(CC)C(=O)c1oc2cc3occ(C)c3cc2c1C chembl_34 3.5 3.0 3.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LMHZDVGSGVPNAM-UHFFFAOYSA-N Cc1coc2cc3oc(C(=O)N4CCCC4)c(C)c3cc12 chembl_34 3.5 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DNOIFMSFZSDLKT-UHFFFAOYSA-N Cc1coc2cc3oc(C(=O)Nc4ccccc4)c(C)c3cc12 chembl_34 3.0 3.0 3.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JTMHGTMPEMLUGY-UHFFFAOYSA-N Cc1coc2cc3oc(C(=O)Nc4ccc(C(=O)O)cc4)c(C)c3cc12 chembl_34 3.5 3.0 3.0 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FLWCTFILJZJISO-UHFFFAOYSA-N Cc1coc2cc3oc(C(=O)N4CCCCC4)c(C)c3cc12 chembl_34 3.5 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PMAQUVPFAFSWKW-UHFFFAOYSA-N Cc1coc2cc3oc(C(=O)N4CCOCC4)c(C)c3cc12 chembl_34 3.5 3.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UUOFXAGMIXFOTN-UHFFFAOYSA-N Cc1coc2cc3oc(C(=O)Nc4ccc(O)cc4)c(C)c3cc12 chembl_34 3.5 3.0 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MKJIMQDAKGUTKU-UHFFFAOYSA-N COc1ccc(NC(=O)c2oc3cc4occ(C)c4cc3c2C)cc1 chembl_34 3.5 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RSLIIAAGOXDVNI-UHFFFAOYSA-N Cc1coc2cc3oc(C(=O)Nc4ccc(Cl)cc4)c(C)c3cc12 chembl_34 3.5 4.0 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +QABRZNPCNFYHDY-UHFFFAOYSA-N Cc1ccc(NC(=O)c2oc3cc4occ(C)c4cc3c2C)cc1 chembl_34 4.0 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KVXROGSGLFTWMX-UHFFFAOYSA-N Cc1nn(-c2ccc3c(c2)Nc2ccccc2S3)c2c1C(c1ccc([N+](=O)[O-])cc1)NC(N)=N2 chembl_34 6.0 acid-fast +FTHOGDBGQGCBAD-UHFFFAOYSA-N Cc1nn(-c2ccc3c(c2)Nc2ccccc2S3)c2c1C(c1ccccc1[N+](=O)[O-])NC(N)=N2 chembl_34 6.0 acid-fast +DCMUBZHFXOXOGO-UHFFFAOYSA-N Cc1nn(-c2ccc3c(c2)Nc2ccccc2S3)c2c1C(c1ccc(Cl)cc1)NC(N)=N2 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YAVJQKUMEKSWDG-UHFFFAOYSA-N Cc1nn(-c2ccc3c(c2)Nc2ccccc2S3)c2c1C(c1ccccc1Cl)NC(N)=N2 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SJLOWYLCAAVWPM-UHFFFAOYSA-N Cc1nn(-c2ccc3c(c2)Nc2ccccc2S3)c2c1C(c1ccccc1O)NC(N)=N2 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QRHLTJIZAUNTNY-HPNDGRJYSA-N N#Cc1ccc(-c2cs/c(=N/NC(=O)CSc3ncccn3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SGRWFSMNOCXRGV-YYADALCUSA-N O=C(CSc1ncccn1)N/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QWYRTBHMWYPOQV-YYADALCUSA-N O=C(CSc1ncccn1)N/N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1 chembl_34, spark 3.5 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YUMQOIYEAYGFMH-YYADALCUSA-N O=C(CSc1ncccn1)N/N=c1/scc(-c2ccc(F)cc2)n1-c1ccccc1 chembl_34, spark 3.5 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JKHDFQZGQLTTHU-XTCLZLMSSA-N COc1ccc(-c2cs/c(=N/NC(=O)CSc3ncccn3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IHEBHJRKQNWLQS-XTCLZLMSSA-N Cc1ccc(-c2cs/c(=N/NC(=O)CSc3ncccn3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NQXYVOUVKOAFKA-NJNXFGOHSA-N O=C(CSc1ncccn1)N/N=c1/scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 fungi +OJRVDUNSGRGCKK-NJNXFGOHSA-N O=C(CSc1ncccn1)N/N=c1/scc(-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KAEZMWYFPKJHDV-LKUDQCMESA-N Cc1nnc(SCC(=O)N/N=c2/scc(-c3ccc(C#N)cc3)n2-c2ccccc2)s1 chembl_34, spark 4.0 4.0 4.0 fungi +PODICKYUVJLKLT-LYBHJNIJSA-N Cc1nnc(SCC(=O)N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)s1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +UPQHAVOMXGVNPB-LYBHJNIJSA-N Cc1nnc(SCC(=O)N/N=c2/scc(-c3ccc(Cl)cc3)n2-c2ccccc2)s1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +AHIJVAUSNYPJAC-LYBHJNIJSA-N Cc1nnc(SCC(=O)N/N=c2/scc(-c3ccc(F)cc3)n2-c2ccccc2)s1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RTDJETILHYTKPX-HIXSDJFHSA-N COc1ccc(-c2cs/c(=N/NC(=O)CSc3nnc(C)s3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +URPCKENJINYHJJ-HIXSDJFHSA-N Cc1ccc(-c2cs/c(=N/NC(=O)CSc3nnc(C)s3)n2-c2ccccc2)cc1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +WKSWDVSTMXOQMI-FCDQGJHFSA-N Cc1nnc(SCC(=O)N/N=c2/scc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)s1 chembl_34, spark 4.0 4.0 4.0 fungi +UOJFYDJBFJNDKU-FCDQGJHFSA-N Cc1nnc(SCC(=O)N/N=c2/scc(-c3ccccc3)n2-c2ccccc2)s1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +JSKYPVJFWWDKIO-ZZIIXHQDSA-N N#Cc1ccc(-c2cs/c(=N/NC(=O)CSc3nnnn3-c3ccccc3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +KJHUPPFZGGRCEP-SLEBQGDGSA-N O=C(CSc1nnnn1-c1ccccc1)N/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NTNQOKHVMWNBPS-SLEBQGDGSA-N O=C(CSc1nnnn1-c1ccccc1)N/N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KOEQFBVMHAHFPV-SLEBQGDGSA-N O=C(CSc1nnnn1-c1ccccc1)N/N=c1/scc(-c2ccc(F)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SJAAAYGLYTZCDP-SOYKGTTHSA-N COc1ccc(-c2cs/c(=N/NC(=O)CSc3nnnn3-c3ccccc3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MAOQDUSYURCAJH-SOYKGTTHSA-N Cc1ccc(-c2cs/c(=N/NC(=O)CSc3nnnn3-c3ccccc3)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BHTUVIFCVADDRB-WNAAXNPUSA-N O=C(CSc1nnnn1-c1ccccc1)N/N=c1/scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 fungi +NFQBLUTUTZYHPZ-WNAAXNPUSA-N O=C(CSc1nnnn1-c1ccccc1)N/N=c1/scc(-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WNCOVXLHGRGMNB-BSYVCWPDSA-N Cn1nnnc1SCC(=O)N/N=c1/scc(-c2ccc(C#N)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 fungi +QAWJAASCVXWNKP-UHFFFAOYSA-N Cc1c(-c2nn3c(-c4ccc(O)cc4)nnc3s2)[se]c2ncnc(Nc3ccc(F)c(Cl)c3)c12 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +XYJFLJPEFGSMGP-UHFFFAOYSA-N COc1ccc(-c2nnc3sc(-c4[se]c5ncnc(Nc6ccc(F)c(Cl)c6)c5c4C)nn23)cc1 chembl_34 5.5 5.0 6.0 [] [] ['Alkaloids'] fungi +GUILSZRDODTGHA-UHFFFAOYSA-N Cc1ccc(-c2nnc3sc(-c4[se]c5ncnc(Nc6ccc(F)c(Cl)c6)c5c4C)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VMROYQKVCXBZKD-UHFFFAOYSA-N Cc1c(-c2nn3c(-c4ccccc4)nnc3s2)[se]c2ncnc(Nc3ccc(F)c(Cl)c3)c12 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +XCTYMAHNXRHGAN-UHFFFAOYSA-N Cc1c(-c2nn3c(-c4ccc(O)cc4)nnc3s2)[se]c2ncnc(Nc3ccc(Cl)cc3)c12 chembl_34 5.5 5.0 6.0 [] [] ['Alkaloids'] fungi +FECJAHAHKQVJNW-UHFFFAOYSA-N COc1ccc(-c2nnc3sc(-c4[se]c5ncnc(Nc6ccc(Cl)cc6)c5c4C)nn23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FUVYJCHMORYFMQ-UHFFFAOYSA-N Cc1ccc(-c2nnc3sc(-c4[se]c5ncnc(Nc6ccc(Cl)cc6)c5c4C)nn23)cc1 chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DLOVRBHQSOAOSK-UHFFFAOYSA-N Cc1c(-c2nn3c(-c4ccccc4)nnc3s2)[se]c2ncnc(Nc3ccc(Cl)cc3)c12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +JDTFBPSEHYPHTI-UHFFFAOYSA-N Cc1c(-c2nn3c(-c4ccc([N+](=O)[O-])cc4)nnc3s2)[se]c2ncnc(Nc3ccc(F)c(Cl)c3)c12 chembl_34 4.0 4.0 gram-positive +GNDLHIXFPNYGNE-ZBJSNUHESA-N Cn1nnnc1SCC(=O)N/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LWVHGFGBVPTGAA-ZBJSNUHESA-N Cn1nnnc1SCC(=O)N/N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VAYSUJLAGCJAHA-ZBJSNUHESA-N Cn1nnnc1SCC(=O)N/N=c1/scc(-c2ccc(F)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FBBIZQASVJOXAY-LSDHQDQOSA-N COc1ccc(-c2cs/c(=N/NC(=O)CSc3nnnn3C)n2-c2ccccc2)cc1 chembl_34, spark 4.0 3.25 4.0 [] [] ['Alkaloids'] fungi +WQRAWOLJLVIYDE-LSDHQDQOSA-N Cc1ccc(-c2cs/c(=N/NC(=O)CSc3nnnn3C)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MAAZMSILYVWDBT-XUTLUUPISA-N Cn1nnnc1SCC(=O)N/N=c1/scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 fungi +TXOVQIBTSDJDCQ-XUTLUUPISA-N Cn1nnnc1SCC(=O)N/N=c1/scc(-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MJTSTUKTOVTHEK-YYADALCUSA-N Cn1cnnc1SCC(=O)N/N=c1/scc(-c2ccc(C#N)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 fungi +MJPPUCLGMPLULB-LKUDQCMESA-N Cn1cnnc1SCC(=O)N/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IZRNXJWUMFPRKK-LKUDQCMESA-N Cn1cnnc1SCC(=O)N/N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BRRLPEICRIWGGL-LKUDQCMESA-N Cn1cnnc1SCC(=O)N/N=c1/scc(-c2ccc(F)cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BJPOTXHZBVCGMK-NJNXFGOHSA-N COc1ccc(-c2cs/c(=N/NC(=O)CSc3nncn3C)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IUSLCKCOJBDQDE-NJNXFGOHSA-N Cc1ccc(-c2cs/c(=N/NC(=O)CSc3nncn3C)n2-c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BGMPCSYSZVDVTH-HIXSDJFHSA-N Cn1cnnc1SCC(=O)N/N=c1/scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 fungi +XRCAGCBELNOHMA-HIXSDJFHSA-N Cn1cnnc1SCC(=O)N/N=c1/scc(-c2ccccc2)n1-c1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QVSHWWXRWHNQBE-UHFFFAOYSA-N Cc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WSVACSSBUCFLCD-UHFFFAOYSA-N Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SVQAULWAXASJJB-UHFFFAOYSA-N Cc1cc2nc(-c3cccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RLRIWYVVMLSWOC-UHFFFAOYSA-N Cc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 7.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BRWUKGGEWWXVMJ-UHFFFAOYSA-N COc1cc2nc(-c3ccco3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FIEFELYFISMRLD-UHFFFAOYSA-N COc1cc2nc(-c3cccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KXPADQKFKCAVSF-UHFFFAOYSA-N COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IPQFUDKAKIGJNN-UHFFFAOYSA-N COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WHHHBZDVDZWFFO-UHFFFAOYSA-N COc1cc2nc(-c3nccs3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZSJCDAXDBJWWDN-UHFFFAOYSA-N Cc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1C chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +YZUAKSJUXZOMNM-UHFFFAOYSA-N Cc1cc2nc(C3CCCO3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NLGVJNCEKIIFQO-UHFFFAOYSA-N Cc1cc2nc(C3CC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UHLOWIAOTVVNJB-UHFFFAOYSA-N Cc1cc2nc(-c3ccncc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VYUVGAGZPVRELB-UHFFFAOYSA-N Cc1cc2nc(-c3cccnc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IRBPSRDQINBHFJ-UHFFFAOYSA-N Cc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 7.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TVSICBFMIRPNRC-UHFFFAOYSA-N Cc1cc2nc(-c3cccn3C)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PXFFJAMXUZLLAE-UHFFFAOYSA-N Cc1cc2nc(-c3cncn3C)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +NWQMGGJACYQJSH-UHFFFAOYSA-N Cc1cc2nc(-c3ccsc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 7.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KAWYXCRRDRVXKM-UHFFFAOYSA-N Cc1cc2nc(-c3ccoc3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QSAANSVYWZHQKA-UHFFFAOYSA-N Cc1cc2nc(-c3ccco3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 7.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LTVJIDPPWFXVJV-UHFFFAOYSA-N Cc1cc2nc(-c3cscn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PQJCTIWOMJSEJF-UHFFFAOYSA-N COc1cc2nc(-c3ccccn3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1OC chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ANHBUKWTOYLNKK-UHFFFAOYSA-N Cc1cc2nc(C3CCOC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +UXCJAAPGWFJWPY-UHFFFAOYSA-N Cc1cc2nc(N3CCOCC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +GIEXPBPEJBLVIC-UHFFFAOYSA-N COc1ccc(-c2nc3cc(C)c(C)cc3n2-c2ccc3c(N)nc(N)nc3c2)cc1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VWSBJGRZGAULGR-UHFFFAOYSA-N Cc1cc2ncn(-c3ccc4c(N)nc(N)nc4c3)c2cc1C chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FBNKBBGHCKKUHY-UHFFFAOYSA-N Cc1nc(N)sc1C(=O)Nc1ccc(F)cc1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +IUPSYMCEYXMOMO-UHFFFAOYSA-N Cc1nc(NC(=S)Nc2ccc(F)cc2)sc1C(=O)NN chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids'] fungi +HHKLMKODVWLRSA-UHFFFAOYSA-N Cc1ccc(NC(=S)Nc2nc(C)c(C(=O)NN)s2)cc1 chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +USISGUMTFLXDOM-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=S)Nc2ccc(F)cc2)nc1C chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +POWSSPNEXRXHCX-UHFFFAOYSA-N Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)NN chembl_34, spark 5.0 4.75 5.0 [] [] ['Amino acids and Peptides'] fungi +GIPZRHPFYINJJJ-UHFFFAOYSA-N Cc1nc(NC(=O)NC2CCCCC2)sc1C(=O)NN chembl_34, spark 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AIIUEMKMJFUMMX-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)Nc2ccccc2)nc1C chembl_34, spark 5.0 4.75 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +OURBFMOVPOVRCZ-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)CN2CCOCC2)nc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +PWGRJBWAENVFEG-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)C(F)(F)F)nc1C chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PHKPATCAJCILEN-UHFFFAOYSA-N Cc1nc(NC(=S)NC2CCCCC2)sc1C(=O)NN chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PCXBWXMXTSSZEN-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=S)Nc2ccc(C)cc2)nc1C chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +JHTYHGMKCMJKMJ-UHFFFAOYSA-N CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C chembl_34, spark 5.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +PKJQMAYRZAVRII-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1C chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +KRNVWYZZDCOBSJ-UHFFFAOYSA-N Cc1nc(NC(=S)Nc2ccccc2)sc1C(=O)NN chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MIBKYDKZMZTHBQ-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=S)NC2CCCCC2)nc1C chembl_34, spark 4.0 4.0 [] [] [] gram-positive +BAKLEVAKNUSJPS-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)NC2CCCCC2)nc1C chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +CTIAEASIRUGWBY-NTUHNPAUSA-N CCOC(=O)c1sc(/N=C/c2cccs2)nc1C chembl_34, spark 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +ILBWAPHVZIGCPJ-NTUHNPAUSA-N CCOC(=O)c1sc(/N=C/c2ccco2)nc1C chembl_34, spark 4.0 5.0 [] [] [] gram-negative +PSGBDJJLXGYBOQ-UHFFFAOYSA-N CCOC(=O)c1sc(NC=O)nc1C chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +RETCJQQQWQAHTD-WEZIJMHWSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)NCc1ccccc1 chembl_34 5.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +CQFYRSQEOYPEBY-KYJUHHDHSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +OXBGBCPJFMDEOO-NSOVKSMOSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(-c2cccc3ccccc23)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UBEWYJPPGNLXED-SVBPBHIXSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZUSWYIUHWMSXCN-JDXGNMNLSA-N CC(C)(C)c1ccc(-c2nc(C[C@H](NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZOBCACZVBWDCNV-BDYUSTAISA-N COC(=O)[C@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 5.0 ['Dipeptides', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] fungi +RTBAHGCMFCXOIZ-UHFFFAOYSA-N Nc1ncc(C(=O)CCNC(=O)c2ccc[nH]2)[nH]1 chembl_34 5.0 4.0 [] ['Proline alkaloids'] ['Alkaloids'] gram-positive +HVWONGNVNDOXDY-UHFFFAOYSA-N Nc1ncc(C(=O)CCNC(=O)c2cc(Br)c[nH]2)[nH]1 chembl_34 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +VRUCZIPKMWQQCZ-FPOVZHCZSA-N COC(=O)[C@H](Cc1c[nH]c(-c2ccccc2)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JQNJDCQOPFSUCH-XCZPVHLTSA-N COc1ccc(-c2nc(C[C@H](NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +OYJJWFJKWDRXKC-XCZPVHLTSA-N Cc1ccc(-c2nc(C[C@H](NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MFYDPXWMCRUSMA-BDYUSTAISA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(-c2ccccc2)n1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KYMMIXLOQJNFCY-OALUTQOASA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c(-c2cccc3ccccc23)n1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WJKMIJLDRWJXSL-SFTDATJTSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +FWTMSMIDXKUDMS-ROUUACIJSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +SWJQSOJZXUHHCD-VXKWHMMOSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2cccc3ccccc23)n1)NC(=O)OC(C)(C)C chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +URJKETWQDCHULI-ZEQRLZLVSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)NC(=O)OC(C)(C)C chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +SBWJNBZDILTZNB-DQEYMECFSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c(-c2cccc3ccccc23)n1)C(=O)NCc1ccccc1 chembl_34 6.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LBROKXMTDWBHKO-SVBPBHIXSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)NCc1ccccc1 chembl_34 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +XDSSOYNBZPHJKC-ZEQRLZLVSA-N CC(C)(C)c1ccc(-c2nc(C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +DQCDYMHSBICBRC-VXKWHMMOSA-N Cc1ccc(-c2nc(C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GMHSJHMIVICFGM-SFTDATJTSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccccc2)n1)C(=O)NCc1ccccc1 chembl_34 6.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +FTXFFEUOKRAMLC-DQEYMECFSA-N COc1ccc(-c2nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JDYRZNQYSSNNMJ-DQEYMECFSA-N Cc1ccc(-c2nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZGQGBEGMJCXLOB-YSIASYRMSA-N CC(C)c1ccc2c(c1O)CC[C@H]1[C@](C)(CO)CCC[C@]21C chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +AEZLAQZYZLLTIV-UHFFFAOYSA-N CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F chembl_34 6.0 fungi +WXCIBNGOVJQXTI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F chembl_34 6.0 fungi +QVSKHILWPIZFAV-UHFFFAOYSA-M CCCCCCCCCCn1cc[n+](C)c1.CS(=O)(=O)[O-] chembl_34 5.5 fungi +DJNNUHQUSQWCRM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F chembl_34 5.5 fungi +ZCPPLZJPPBIWRU-UHFFFAOYSA-M CCCCCCCCCCCCCCCC[n+]1ccn(C)c1.[Cl-] chembl_34 6.0 fungi +HTZVLLVRJHAJJF-UHFFFAOYSA-M CCCCCCCCCCn1cc[n+](C)c1.[Cl-] chembl_34 5.5 fungi +TZPJEXJSUPBRFH-ZEQRLZLVSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(-c2ccccc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PDIJKIOTCGIVBE-UHFFFAOYSA-N Fc1ccc(CN(CCBr)CCn2ccnc2)c(F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BZFMYPFGWLIDKC-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1ccnc1)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 4.5 gram-positive +JSBOEIFSHUVUPW-UHFFFAOYSA-N Fc1ccc(CN(CCBr)CCn2cnc3ccccc32)c(F)c1 chembl_34 4.0 3.5 [] [] ['Alkaloids'] gram-positive +CRYDYDVERWIMQG-UHFFFAOYSA-N Cc1cc2ncn(CCN(CCBr)Cc3ccc(F)cc3F)c2cc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZCZFRSNVLWAQEL-UHFFFAOYSA-N Fc1ccc(CN(CCBr)CCn2nnc3ccccc32)c(F)c1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KLMBHDDGPWVTTN-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc2ccccc21)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 5.0 4.5 gram-positive +URDKKZLKZLUTMS-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc2cc(C)c(C)cc21)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 5.0 gram-negative +VQSAIHOXYVIWSW-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCn1nnc2ccccc21)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 gram-positive +QEJUYRFNOSIOJN-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCN(CCSc1nc2ccccc2[nH]1)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 gram-positive +SINYBOOEPSXTNN-HGFSOYAXSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(N)=O chembl_34 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ADXOZZLTBHQELY-PJEKXOAKSA-N CC(C)C[C@@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCCCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@H](N)CC(C)C)NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@H](N)CC(C)C)NC(=O)[C@H](N)CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@H](N)CC(C)C)NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](CCCCN)C(N)=O chembl_34 6.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ADXOZZLTBHQELY-CYXUKLQRSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 4.25 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SMDJUAKRIFHQRY-RIWFKUQKSA-N CC(C)C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 6.0 4.5 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KIEWLHVIUXHXDB-ZCWMWQEPSA-N CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 6.0 4.25 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XTMRUZQZXGRUBW-PNMOICHDSA-N CC(C)C[C@H](NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)NC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NOXWYXKWIGEATP-ZRQRLYAKSA-N CC(C)C[C@H](N)C(=O)NC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 6.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SMDJUAKRIFHQRY-ZDMHSFGUSA-N CC(C)C[C@@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](N)CC(C)C)NC(=O)[C@H](N)CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](N)CC(C)C)NC(=O)[C@H](N)CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](N)CC(C)C)NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](CCCCN)C(N)=O chembl_34, spark 5.0 4.25 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZUJRLJQTVUYFGU-VUENMIAXSA-N CC[C@H](C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@H](C(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](N)[C@@H](C)CC)NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RGKCHTCZHBQJRM-RNVLWXKZSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IDRYSCOQVVUBIJ-PPGFLMPOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C chembl_34 6.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZLESDGIJJOXWNP-ZSBAPTBBSA-N CC(C)C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MMRWDWDHAZHFIS-HGKIORGSSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](C)N)NC(=O)[C@H](C)N)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@H](C)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@H](C)N)NC(=O)[C@H](C)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)[C@H](C)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WFRLWFJVGASGHR-UHFFFAOYSA-N C=CCOc1ccccc1C(=O)NO chembl_34 5.0 [] [] [] gram-negative +SLNDSPVJZANGSX-UHFFFAOYSA-N O=C(NO)c1ccccc1OCC(O)Cn1cc(-c2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +INFQVAAAOBYKLZ-UHFFFAOYSA-N C=CCOc1ccc(C(=O)NO)c(OCC=C)c1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WHLXNTYCSWKYSX-UHFFFAOYSA-N C=CCOc1cc(OCc2ccc(Br)cc2)ccc1C(=O)NO chembl_34 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MOECDXOBXJXEAK-UHFFFAOYSA-N C=CCOc1ccc(OCC=C)c(C(=O)NO)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JCCUVKHHRVZDBZ-UHFFFAOYSA-N C#CCOc1ccc(OCC=C)c(C(=O)NO)c1 chembl_34 3.0 [] [] [] gram-negative +HAJXAFRIVKRUJW-UHFFFAOYSA-N C=CCOc1ccc(OCc2ccccc2)cc1C(=O)NO chembl_34 3.0 [] [] [] gram-negative +LHOKULIWLDSUBT-UHFFFAOYSA-N C=CCOc1ccc(OCc2cc(Cl)ccc2Cl)cc1C(=O)NO chembl_34 3.0 [] [] [] gram-negative +UHLXRIHJRNUZQS-UHFFFAOYSA-N C=CCOc1ccc(OCc2ccc(Br)cc2)cc1C(=O)NO chembl_34 4.0 [] [] [] gram-negative +HTXZFAVWBPCXGW-UHFFFAOYSA-N C=CCOc1cccc(C(=O)NO)c1OCC=C chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DVCGGAFXOMSVGT-UHFFFAOYSA-N C=CCOc1cc(OCc2cc(Cl)ccc2Cl)ccc1C(=O)NO chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WRDUALGNCVZVAK-LJQANCHMSA-N CCCCCCc1cn(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)nn1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +WRDUALGNCVZVAK-IBGZPJMESA-N CCCCCCc1cn(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KVRFYKQLKVJPIG-UHFFFAOYSA-N CCCCCCCCn1nncc1CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +AKKFBLCCKXNJLO-UHFFFAOYSA-N CCCCCCc1cnnn1CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +RXZHHAHJICQIJI-FVVAYBJDSA-N CNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +FDTWIZSUCAZWPC-VBRKQFJASA-N CCNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H](NC(=O)[C@@H](O)CCN)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +HVHUDPBGKFFDEG-ZWQQEAHISA-N CNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +JBGCUGKIFBWPLZ-RMJZLXMUSA-N CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H](N)C[C@@H]2N)O1 chembl_34 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +JRNXHPBJBPIHIA-UHFFFAOYSA-N CCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +NSWYEFOJVGTMNX-UHFFFAOYSA-N CCCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +GKOONLTWABJLDO-UHFFFAOYSA-N CCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +JVNYHYNVXUCBOJ-UHFFFAOYSA-N CCCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +WEOFEGOYOJQTIK-UHFFFAOYSA-N CCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCNC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +UFDKVCQDRGWMBE-UHFFFAOYSA-N CCCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCNC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +WPNNWNOLAGGMDU-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(C)CCCN)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +IQRBSSSZAPRBLL-UHFFFAOYSA-N CCCCCCCCOc1c(OC)cc(NC(C)CCCNC(C)CCCN)c2nccc(CC)c12.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +HPXGKRIQFUVRFG-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(C)CCCNC(C)CCCNC(C)CCCN)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FBXDHGREPTZDCZ-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(C)CCCNC(C)CCCN)c2nc(C(C)(C)C)ccc2c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +NGQINCQAGVZUOL-UHFFFAOYSA-N CCSC(=S)NCc1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +INVFZKKBDGREGW-UHFFFAOYSA-N CCCSC(=S)NCc1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QUQMPSAEDDZGAR-UHFFFAOYSA-N CCCCSC(=S)NCc1ccncc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OKKMWDQVCXCSOI-UHFFFAOYSA-N C=CCSC(=S)NCc1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DQWZEUMWNRADIY-UHFFFAOYSA-N S=C(NCc1ccncc1)SCc1ccccc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WGKGGJYXZGZPEV-UHFFFAOYSA-N FC(F)(F)c1ccc(CSC(=S)NCc2ccncc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MHFBRFLJEVFRCE-UHFFFAOYSA-N O=C1CSC(=S)N1Cc1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SDSQGVNATXGSFT-UVTDQMKNSA-N O=C1/C(=C/c2ccccc2)SC(=S)N1Cc1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FGVNOOHZZVEAEH-ZROIWOOFSA-N O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1Cc1ccncc1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +USOPBHDACZEHBK-ZROIWOOFSA-N O=C1/C(=C/c2ccccc2F)SC(=S)N1Cc1ccncc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MYIXDGFWUWIAQL-ZROIWOOFSA-N O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1Cc1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UMLWQRJHGNJXJT-ZROIWOOFSA-N O=C1/C(=C/c2ccccc2[N+](=O)[O-])SC(=S)N1Cc1ccncc1 chembl_34 5.0 fungi +ROMLZWHDNCJFFU-ZROIWOOFSA-N O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1Cc1ccncc1 chembl_34 4.5 fungi +OPMIDOQIPYAPEM-GDNBJRDFSA-N COc1ccc(/C=C2\SC(=S)N(Cc3ccncc3)C2=O)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CHAQJGYQEBGXBR-YBEGLDIGSA-N COc1ccc(/C=C2\SC(=S)N(Cc3ccncc3)C2=O)cc1OC chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RKCRDRPNMLQSQW-YBEGLDIGSA-N COc1cc(/C=C2\SC(=S)N(Cc3ccncc3)C2=O)cc(OC)c1OC chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DBXDLMPRMMAMCJ-LCYFTJDESA-N O=C1/C(=C/c2ccncc2)SC(=S)N1Cc1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SOZIQYHRKWVVMZ-JYRVWZFOSA-N O=C1/C(=C/c2cccnc2)SC(=S)N1Cc1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UNDNPPCOFQURCS-UUASQNMZSA-N O=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1Cc1ccncc1 chembl_34 6.0 fungi +ONLMBFRPDSDOGB-WQLSENKSSA-N O=C1/C(=C/c2ccco2)SC(=S)N1Cc1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IBWPODRHFQLXAM-PDGQHHTCSA-N O=C1/C(=C/c2cccc3ccccc23)SC(=S)N1Cc1ccncc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XCLOAAAKVQKPKU-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3C(C)C)cc1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QSPHKNNSMGVRBC-UHFFFAOYSA-N CCCCCCCCn1c(N)nc2cc(NC(=O)c3ccc(CCCCC)cc3)ccc21.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LTHVGXTWRICZBD-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3C)cc1.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PNYNYYQPWGVBAR-UHFFFAOYSA-N CCCCCCn1c(N)nc2cc(NC(=O)c3ccc(CCCCC)cc3)ccc21.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LDGSVEMXUFCHOY-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3[nH]c(N)nc3c2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BIUVRBCUFUBQJB-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCCC)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UZDHXWHJYLYJGF-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3C2CCCC2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YORHKJFPQXOBMV-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3-c2ccc(CCCCC)cc2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KKSHCTHGQBKFLF-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2ccccc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GILHDXCLJWDVOT-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2ccccc2OC)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XKEBOPHBKHKLGF-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2cccc(OC)c2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PTQNQSITMIRYCX-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2ccc(OC)cc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JFKQLGWJQOBMNF-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2ccc3ccccc3c2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OWWIAACPQHMSLM-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2ccccn2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BNWWHIVFFWTZOC-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2c[nH]c3ccccc23)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GLRONERCRHSASW-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCCc2ccccc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PXLILSQPXCIIMV-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCCCc2ccccc2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +POBSQPUNRFZHBN-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCCCc2c[nH]c3ccccc23)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SBWDLQGKGKYCSK-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3Cc2ccc(OC)cc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PYJUHWSFKJFMLZ-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2cccc3ccccc23)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QNQFLPPRFVTCPN-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2nc3ccccc3[nH]2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DGJGWMFHVPDAKM-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cccc(-c2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +COHGVYNMDPBQFR-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccncc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KEPLBUUTAQCZOE-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2ccncc2)c1 chembl_34, coadd_03_01-02-2020 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FNEADFUPWHAVTA-CLJUSAMQSA-N C[C@@H]1C[C@H](C)C(=O)/C=C/[C@@H]2[C@@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OLBCIQVOCOCECS-IUKKYPGJSA-N COc1cc(OC)c2ccn(CCCC[C@H]3CCC[C@]4(CC[C@H](C)O4)O3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DDQUTDGKOGEREW-AXHZCLLHSA-N COc1cc(OC)c2ccn(CCCCC[C@H]3CCC[C@]4(CC[C@H](C)O4)O3)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WSQLLNUEORDFOP-HKARXFIJSA-N COc1cc(OC)c2c(c1)N(CCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)C(=O)C2 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +ICEAAGIUOCOFBM-LLJLJFOGSA-N COc1cc(OC)c2c(c1)N(CCCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)C(=O)C2 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +FWQRTBMMVKACQB-NOMHHCBYSA-N COc1cc(OC)c2c(c1)N(CCCCCCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)C(=O)C2 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +VSZPANPQXDVROZ-NBZRVGKJSA-N COc1cc(OC)c2c(c1)[C@@H](CCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)OC2=O chembl_34 5.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +WEZVPCGOCMDIJP-VADHLWMVSA-N COc1cc(OC)c2c(c1)[C@@H](CCCCCCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)OC2=O chembl_34 6.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +XZLCURFAFIJSBZ-SPCDWLQGSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)nc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DRFVXTDRJCRKEX-OJKZVBIASA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(NC(=O)c4ccc(C)c(OCc5ccccc5)c4[N+](=O)[O-])c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 7.0 gram-positive +BKQKCQIUHNLQPC-AXYJRABVSA-N NCCC[C@H](NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 6.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SQXTUIDBKRBHIV-TYHZKUCQSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 5.0 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YGPYKNZRNRJRCX-CUPIEXAXSA-N NCCC[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZCXXFBXFYWWTNJ-UGFXGUEUSA-N NCCC[C@H](NC(=O)/C=C/c1ccc(N)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OZQCWRYLWDBALE-LJADHVKFSA-N CN[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JOJPCMQTNGMJAL-ZTTXAYQISA-N CN[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HMBDLBWGDMNPDW-DQTCXKJJSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)C(O)[C@@H](O)/C=C/C=C/C=C/C=C(\C)C(=O)c2c(O)ccn(C)c2=O)C[C@H](O)C1(C)C chembl_34, spark 4.0 4.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RBPMWZDDGRVBRC-NKWSHAKESA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O chembl_34 5.0 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZUWJUKKTRUOGLM-RTQQPCBSSA-N CCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +HACQKKUPMMHGEB-WBJXQPQYSA-N CCCCCCCCCCCCCCCCS(=O)(=O)C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +YOWKMUMNAFVRIG-AUKMTFETSA-N CCCCCCCCCCCCCCCCc1cn(C[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)nn1 chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NYIKGRGEAXOUJA-SBYGVALCSA-N CCCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +YVVWUYARELYREI-SGHSHGJASA-N CCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +UILXSKHGPWCLKA-WBJXQPQYSA-N CCCCCCCCCCCCCCc1cn(C[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)nn1 chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OXZADSXQILJNEJ-GWEZSMEQSA-N CCCCCCCCCCCCCCS(=O)(=O)C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +GQRDJNCMJBERTJ-GWEZSMEQSA-N CCCCCCCCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 5.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +HUMMQDYMESNEER-YORCEOIRSA-N CCCCCCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 5.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +NAUPMSRDGYIHCH-YORCEOIRSA-N CCCCCCCCCCCCS(=O)(=O)C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NIHXPPOFFKPESS-GWEZSMEQSA-N CCCCCCCCCCCCc1cn(C[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)nn1 chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NKJRFMRVRRBSTM-WBJXQPQYSA-N CCCCCCCCCCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +PCYZTGDESDMBLC-JXLUWRRSSA-N N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@@H]3CNC(=O)O[C@H]3[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2NC(=O)O[C@@H]12 chembl_34 4.0 4.0 [] ['Polyols'] ['Carbohydrates'] gram-positive +GLGCQNBPJWCQKJ-CPLFCHOMSA-N CNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +HWYDLBNHNFOTKQ-ODWRYJTKSA-N CNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +VQYFNHNGZQSRCW-CHOMWAFYSA-N CCNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NCC)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +JUDQNAUGHQCPTB-IUODEOHRSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2OC1 chembl_34 8.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WNEPWYQQVULKKQ-AXAPSJFSSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2OC1 chembl_34 7.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MGEHABGHAJYGDZ-DJKXOVBDSA-N CO[C@@]1(NC(=O)[C@H](OC=O)c2ccccc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 chembl_34 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LXYRNWVLLOCQER-LXGCGDOSSA-N CO[C@]1(NC(=O)[C@H](OC=O)c2ccccc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UITULJJEGSEKSR-BXUZGUMPSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1=O chembl_34 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SPJCKDUCZYZFKR-BXUZGUMPSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1=O chembl_34 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DXNHPANVLZNOFX-VIKFZCHMSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1=O.Cc1ccc(S(=O)(=O)O)cc1 chembl_34 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NXXMCMFFLATVTQ-BXKDBHETSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1=O chembl_34 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IKKIGBFMFYLXGH-UHFFFAOYSA-N CCCc1cc(O)cc2c1Oc1cc(O)cc(CCC)c1C(=O)O2 chembl_34, spark 5.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +ZFPNAMICEQXOOZ-UHFFFAOYSA-N CCCc1cc(O)cc2c1Oc1cc(O)c(Cl)c(CCC)c1C(=O)O2 chembl_34, spark 5.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +NRAMLPPUDKVQNJ-UHFFFAOYSA-N CCCc1cc(O)cc2c1Oc1c(Cl)c(O)cc(CCC)c1C(=O)O2 chembl_34, spark 5.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +NKFYZVRPJBGFKC-UHFFFAOYSA-N CCCc1cc(O)c(Cl)c2c1C(=O)Oc1cc(O)c(Cl)c(CCC)c1O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +OJBIGTMRFCILFU-UHFFFAOYSA-N CCCc1cc(O)cc2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2 chembl_34, spark 5.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +OLDOFECIAGEREX-UHFFFAOYSA-N CCCc1c(Cl)c(O)cc2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +WJAVVCUQFJTSCE-UHFFFAOYSA-N CCCc1c(Cl)c(OC)cc2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GZLDQGFGOFNQQP-UHFFFAOYSA-N CCCc1cc(O)c(Cl)c2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +VGWIVGUJIAXETO-UHFFFAOYSA-N CCCc1c(Cl)c(O)c(Cl)c2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +LGBNCRLLRCTJOP-UHFFFAOYSA-N CCCc1c(Cl)c(OC)c(Cl)c2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +ASDHEWQRTCBVKJ-UHFFFAOYSA-N CCCc1c(Cl)c(OC)cc2c1OC(=O)c1c(CCC)c(Cl)c(O)c(Cl)c1O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +KEQGRWLSQXOXPW-UHFFFAOYSA-N CCCc1c(Cl)c(OC)c(Cl)c2c1OC(=O)c1c(CCC)c(Cl)c(O)c(Cl)c1O2 chembl_34, spark 5.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +LKXWAIQYUYTUSL-UHFFFAOYSA-N CCCc1cc(O)cc2c1OC(=O)c1c(CCC)c(Cl)c(O)c(Cl)c1O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +MRPGKOFPOSHXDP-UHFFFAOYSA-N CCCc1c(Cl)c(O)cc2c1OC(=O)c1c(CCC)c(Cl)c(O)c(Cl)c1O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +HHISNMOHCURFMA-UHFFFAOYSA-N CCCc1c(Cl)c(O)c(Cl)c2c1OC(=O)c1c(CCC)c(Cl)c(O)c(Cl)c1O2 chembl_34, spark 6.0 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +HGXBRUKMWQGOIE-RYMBOPBQSA-N COc1cc([C@H]2OC[C@H]3[C@H]2CO[C@@H]3c2ccc(O)c(OC)c2)ccc1O chembl_34 3.5 ['Furofuranoid lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +QLTUILRZWVWQLC-QGZVFWFLSA-N O=C1C[C@H](c2cccc(O)c2)Nc2ccc3ccccc3c21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OGXOYJZDHXWQRI-UHFFFAOYSA-N COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccccc2)c(OC)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +CMENWKXMZNOIRL-UHFFFAOYSA-N NC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +QQIBRIWAXMDLCH-QKLQHJQFSA-N COc1cccc([C@@H]2Nc3c(ccc(C(=O)O)c3C)[C@H]3C=CC[C@H]32)c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HBZHSWKBMDLKCP-UHFFFAOYSA-N Cc1cccc(NS(=O)(=O)c2cc(C(N)=O)ccc2Cl)c1C chembl_34 4.0 [] [] [] gram-positive +XWXRBBPPKORXPS-QHCPKHFHSA-N Cc1cccc([C@]2(C)CC(C)(C)N(C(=O)CSc3nc[nH]n3)c3ccccc32)c1 chembl_34 3.5 [] [] ['Alkaloids'] gram-positive +SJJVYYYCYSVNAJ-WYMPLXKRSA-N C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21)c1ccc(O)cc1O chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +DDFICWWMTGTEPT-RUZDIDTESA-N COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UDVJIBAIJIOXHI-SANMLTNESA-N CC(=O)Oc1ccc([C@@H]2Oc3nc(SCc4ccccc4Cl)nnc3-c3ccccc3N2C(C)=O)cc1Br chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +OATIGDYYXJZBSP-HXUWFJFHSA-N COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(SCc4ccccc4Cl)nc(=O)c32)ccc1O chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +OTDQHKCCDZGGCS-MVDPLZLPSA-N CCOC(=O)C1=c2s/c(=C/c3ccccc3I)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1I chembl_34 4.0 gram-positive +ASEYKNRDKUMCSO-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc21 chembl_34 4.0 4.0 fungi +NDPQXPYAFMMINI-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3cccc(Cl)c3)nn2)c2ccccc21 chembl_34 4.0 3.5 gram-positive +PDMSVEKJFQLMKZ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3ccc(Br)cc3)nn2)c2ccccc21 chembl_34 4.5 3.5 gram-positive +DMHLHRPJBUVDGG-UHFFFAOYSA-N Cc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1 chembl_34 4.0 3.5 gram-positive +KDXMVOUUHTVBLS-UHFFFAOYSA-N COc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4ccccc43)nn2)cc1 chembl_34 4.0 4.0 fungi +KKJKAIHJBYOJDV-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3ccccc3)nn2)c2ccccc21 chembl_34 4.0 4.0 fungi +XNXIUSMVORTBCM-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)c2ccccc21 chembl_34 4.0 4.0 fungi +BGOMZDXUPBMZDL-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N(Cc1cn(-c3ccc([N+](=O)[O-])cc3)nn1)c1ccccc12 chembl_34 4.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QUIXATIKWCVCAP-UHFFFAOYSA-N N#CC1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N(Cc1cn(-c3ccc(Br)cc3)nn1)c1ccccc12 chembl_34 4.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JZJNBBIPMXHZFB-UHFFFAOYSA-N Cc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CCC5)c4ccccc43)nn2)cc1 chembl_34 4.0 4.0 fungi +XTVAIKMJNCUARL-UHFFFAOYSA-N COc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CCC5)c4ccccc43)nn2)cc1 chembl_34 4.0 4.0 fungi +RBDPHGXHZZZLTB-UHFFFAOYSA-N Cn1c2c(c(=O)n(C)c1=O)C1(C(=O)N(Cc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)c3ccccc31)C(C#N)=C(N)O2 chembl_34 4.0 3.0 gram-positive +SSZVLYFXMZIBDA-UHFFFAOYSA-N Cn1c2c(c(=O)n(C)c1=O)C1(C(=O)N(Cc3cn(-c4ccc(Br)cc4)nn3)c3ccccc31)C(C#N)=C(N)O2 chembl_34 4.5 4.0 gram-positive +PSYKXEMQKABTIY-UHFFFAOYSA-N Cc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)Oc5c4c(=O)n(C)c(=O)n5C)c4ccccc43)nn2)cc1 chembl_34 4.0 3.5 gram-positive +KEAPQEPYIJZKGS-UHFFFAOYSA-N COc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)Oc5c4c(=O)n(C)c(=O)n5C)c4ccccc43)nn2)cc1 chembl_34 4.0 4.0 fungi +QPKSKLPQIKCQHN-UHFFFAOYSA-N Cc1c2c3ccccc3nc-2n(C)c2ccc(NC(=O)CN)cc12.Cl chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MOQLWGATHNDJJF-FERBBOLQSA-N Cc1c2c3ccccc3nc-2n(C)c2ccc(NC(=O)[C@@H]3CCCN3)cc12.Cl chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HOMQPBGVTRNRDY-FERBBOLQSA-N Cc1c2c3ccccc3nc-2n(C)c2ccc(NC(=O)[C@@H](N)Cc3cnc[nH]3)cc12.Cl chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +QIEKBFGQECFOET-UHFFFAOYSA-N Cc1c2c3cc(NC(=O)CN)ccc3nc-2n(C)c2ccccc12.Cl.Cl chembl_34 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VMOHCGQFGGALNV-NTEVMMBTSA-N Cc1c2c3cc(NC(=O)[C@@H]4CCCN4)ccc3nc-2n(C)c2ccccc12.Cl.Cl chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LXCUOAMHEUFXQB-FERBBOLQSA-N Cc1c2c3cc(NC(=O)[C@@H](N)Cc4cnc[nH]4)ccc3nc-2n(C)c2ccccc12.Cl chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SPPPIFFHRVAARV-UHFFFAOYSA-N Cc1c2c3cc(NC(=O)CNC(=O)CN)ccc3nc-2n(C)c2ccccc12.Cl.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +HPNJLBZRPMSGCG-UHFFFAOYSA-N Cc1c2c3ccccc3nc-2n(C)c2ccccc12 chembl_34 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LIPHAQREMUEVOV-TXEPZDRESA-N Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCCN4)ccc3nc-2n(C)c2ccccc12.Cl.Cl chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QFSCVBZVWJDNJS-UHFFFAOYSA-N Cc1cc(SCc2nc3ccccc3o2)nc(SCc2nc3ccccc3o2)n1 chembl_34, spark 4.0 4.0 4.0 [] [] [] fungi +QAIRWHXGPLYKAN-UHFFFAOYSA-N Cc1cc(SCc2nc3ccccc3s2)nc(SCc2nc3ccccc3s2)n1 chembl_34, spark 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NXAKNQYVPQGDFV-UHFFFAOYSA-N Cc1cc(SCc2nc3ccccc3[nH]2)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34, spark 5.0 4.25 5.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UBFLMOIVAZCCEO-UHFFFAOYSA-N O=C(O)c1cnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 chembl_34 4.5 5.0 fungi +XWDVCLGHCCDJPR-UHFFFAOYSA-N CNC(=O)NC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)NC(=O)NC chembl_34 4.0 5.0 fungi +HVVBJHNGTGWKLT-UHFFFAOYSA-N CCOC(=O)c1c(C(=O)Nc2ccccc2C(F)(F)F)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 chembl_34 4.0 fungi +PHHJKPOGVNWSAX-UHFFFAOYSA-N CCOC(=O)c1c(C(=O)Nc2cccc(C(F)(F)F)c2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 chembl_34 4.0 fungi +IFLZFLMZIMNGNQ-UHFFFAOYSA-N CCOC(=O)c1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 chembl_34 5.0 fungi +XALINHYSYVVQHR-UHFFFAOYSA-N CCOC(=O)c1c(C(=O)Nc2ccccc2F)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 chembl_34 4.5 fungi +SRKNDTPLYPXIRK-UHFFFAOYSA-N CCOC(=O)c1c(C(=O)Nc2cccc(F)c2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 chembl_34 4.5 fungi +DLOTZCCFQYZSPW-UHFFFAOYSA-N CCOC(=O)c1c(C(=O)Nc2ccc(F)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 chembl_34 4.0 fungi +RKJVUBXGNCMXDZ-UHFFFAOYSA-N O=C(Nc1ccccc1C(F)(F)F)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccccc1C(F)(F)F chembl_34 4.5 fungi +GLHWKXMQIJXHKP-UHFFFAOYSA-N O=C(Nc1cccc([N+](=O)[O-])c1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1cccc([N+](=O)[O-])c1 chembl_34 5.0 fungi +ARCYRJMFSZCJBO-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +PHAZGGIKXJZNNN-UHFFFAOYSA-N CCNC(=O)NC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)NC(=O)NCC chembl_34 5.0 fungi +SPJIZMBMAXDHPE-UHFFFAOYSA-N CCNC(=S)NC(=O)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)NC(=S)NCC chembl_34 5.0 fungi +BTIRITAKYRMNKT-UHFFFAOYSA-N O=c1[nH][nH]c(=O)c2c(-c3ccccc3)n(-c3cccc([N+](=O)[O-])c3)nc12 chembl_34 4.0 fungi +CMKAFTBGZFBWAR-UHFFFAOYSA-N O=C(Nc1cccc(C(F)(F)F)c1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1cccc(C(F)(F)F)c1 chembl_34 4.0 fungi +GUIUKHMQFHWGAZ-UHFFFAOYSA-N O=C(Nc1ccc(C(F)(F)F)cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1 chembl_34 4.0 fungi +PQTGKOYJAOIZET-UHFFFAOYSA-N O=C(Nc1ccccc1F)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccccc1F chembl_34 5.0 fungi +PGQKDROSEHJYRP-UHFFFAOYSA-N O=C(Nc1cccc(F)c1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1cccc(F)c1 chembl_34 4.0 fungi +PNDOUDZSHFYCRA-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc(F)cc1 chembl_34 5.0 fungi +WWEFLLWEDWVRNY-UHFFFAOYSA-N Cc1ccc(NC(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2C(=O)Nc2ccc(C)cc2)cc1 chembl_34 5.0 fungi +DJQSCYQKXWKNPQ-QPNALZDCSA-N O=[N+]([O-])O.c1ccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)cc1 chembl_34 4.0 fungi +HUVHKJNFUDYJHG-NMSJBYGBSA-N Clc1ccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)cc1.O=[N+]([O-])O chembl_34 4.0 fungi +CJAQHLPKEZNHQT-NMSJBYGBSA-N Clc1cccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)c1.O=[N+]([O-])O chembl_34 4.0 fungi +HYVQOLBBBWRBTO-NMSJBYGBSA-N Fc1ccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)cc1.O=[N+]([O-])O chembl_34 4.0 fungi +OWWAXPHORYTXTN-NMSJBYGBSA-N Fc1cccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)c1.O=[N+]([O-])O chembl_34 4.0 fungi +OWIKRKSPIAIIFY-UUTNPJQJSA-N Clc1ccc(OCCO/N=C2\c3ccccc3OCC2n2ccnc2)c(Cl)c1.O=[N+]([O-])O chembl_34 4.0 fungi +NFLHIYVJTVOCSI-ZNTNEXAZSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3ccccc3)NCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +INLNNXHOXGZSJE-UHFFFAOYSA-N Clc1cccc(/N=C(\NCCNc2ccnc3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)c1 chembl_34 6.0 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SJUBDPRJWNKMDW-UHFFFAOYSA-N Clc1cccc(/N=C(\NCCCNc2ccnc3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)c1 chembl_34 6.0 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FLINYUMBGBRDKD-UHFFFAOYSA-N Clc1cccc(/N=C(\NCCCCNc2ccnc3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)c1 chembl_34 6.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YNHCADRIJUKFFQ-XTQSDGFTSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2ccc(Cl)cc2)NCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WQPDMCJTQHGULM-ZNTNEXAZSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2ccc(Cl)cc2)NCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CADDBDQESVENFG-WJTDDFOZSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2ccc(Cl)cc2)NCCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MEWXTULODCRORX-UHFFFAOYSA-N COc1ccc(Oc2ccccc2N/C(=N/c2cccc(Cl)c2)NCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZSONZSUPWQLGDG-UHFFFAOYSA-N Clc1ccc(Cl)c(Oc2ccc(N/C(=N/c3ccccc3)NCCCNc3ccnc4cc(Cl)ccc34)cc2)c1 chembl_34 5.0 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PYZUFJACTRMJJU-UHFFFAOYSA-N Clc1ccc(Cl)c(Oc2ccccc2N/C(=N/c2ccccc2)NCCCNc2ccnc3cc(Cl)ccc23)c1 chembl_34 6.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IZVVCJZWHYJPNE-UHFFFAOYSA-N COc1ccc(Oc2ccccc2N/C(=N/c2cccc(Cl)c2)NCCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 4.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CXQKWEISFMYMKG-BSYVCWPDSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2cccc(Cl)c2)NCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FDWOLTHUFQZGIU-DARPEHSRSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2cccc(Cl)c2)NCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 5.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IIZYNSHNXIKFHS-YYDJUVGSSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2cccc(Cl)c2)NCCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 6.0 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SZMIENDWCSXMKT-YYDJUVGSSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3cccc(Cl)c3)NCCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 6.0 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WYUUDUMFRDYXHS-UHFFFAOYSA-N Clc1ccc(Cl)c(Oc2ccc(N/C(=N/c3ccccc3)NCCNc3ccnc4cc(Cl)ccc34)cc2)c1 chembl_34 5.0 5.0 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +ISCYITCYBWZWRK-UHFFFAOYSA-N Clc1cccc(/N=C(\NCCNc2ccnc3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)c1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +OTPSPPMNHMIGDM-UHFFFAOYSA-N Clc1cccc(/N=C(\NCCCNc2ccnc3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)c1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +IQUFRYFNAWGEAB-UHFFFAOYSA-N Clc1cccc(/N=C(\NCCCCNc2ccnc3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)c1 chembl_34 5.0 4.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +GMKDRTVEMGRQES-UHFFFAOYSA-N Clc1ccc(/N=C(\NCCNc2ccnc3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +ALMLWKGGDNTUIY-UHFFFAOYSA-N COc1ccc(Oc2ccccc2N/C(=N/c2cccc(Cl)c2)NCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KDDZRHGKICXSSY-UHFFFAOYSA-N Clc1ccc(/N=C(\NCCCCNc2ccnc3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +GYWXYNDVAOYFEJ-UHFFFAOYSA-N COc1ccc(Oc2ccc(N/C(=N/c3ccccc3)NCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JCCMRKRUYDTCDK-UHFFFAOYSA-N COc1ccc(Oc2ccc(N/C(=N/c3ccccc3)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +NPXGZRNUVGLAFL-UHFFFAOYSA-N COc1ccc(Oc2ccc(N/C(=N/c3cccc(Cl)c3)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +XPMDNKKQZJUKAQ-UHFFFAOYSA-N COc1ccc(Oc2ccc(N/C(=N/c3ccc(Cl)cc3)NCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +IUDTYFGXOZZBCD-UHFFFAOYSA-N COc1ccc(Oc2ccc(N/C(=N/c3ccc(Cl)cc3)NCCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +IKJKKIWJOFPUNM-DARPEHSRSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3cccc(Cl)c3)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DXOZLLUILPUPNO-UHFFFAOYSA-N Clc1ccc(/N=C(\NCCNc2ccnc3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)cc1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +KZSQPRMLGZIJLH-UHFFFAOYSA-N Clc1ccc(/N=C(\NCCCNc2ccnc3cc(Cl)ccc23)Nc2ccccc2Oc2cc(Cl)ccc2Cl)cc1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +VVRHOAGIMCJDQV-UHFFFAOYSA-N COc1ccc(Oc2ccc(N/C(=N/c3ccccc3)NCCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 4.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +WMIQXCKNTIOUGV-UHFFFAOYSA-N COc1ccc(Oc2ccc(N/C(=N/c3cccc(Cl)c3)NCCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +WUNXYSXELBNFID-BSYVCWPDSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3cccc(Cl)c3)NCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZAFZTITXVWJBEB-XTQSDGFTSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3ccc(Cl)cc3)NCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +ZUVKTCPSXIYTFC-WJTDDFOZSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3ccccc3)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 4.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +MMCKQPFCJBSWCF-WJTDDFOZSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3ccc(Cl)cc3)NCCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 4.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FNGXBGVKCLKUCT-ZNTNEXAZSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3ccc(Cl)cc3)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 4.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +IDFLBJCHTIMSCB-UHFFFAOYSA-N Clc1ccc(Cl)c(Oc2ccc(N/C(=N/c3ccccc3)NCCCCNc3ccnc4cc(Cl)ccc34)cc2)c1 chembl_34 5.0 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +TYGNXIWCZWCLDS-UHFFFAOYSA-N COc1ccc(Oc2ccc(N/C(=N/c3cccc(Cl)c3)NCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BLRJCMSBCVSSKL-UHFFFAOYSA-N COc1ccc(Oc2ccc(N/C(=N/c3ccc(Cl)cc3)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 5.0 4.5 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MDPYPDNTYRPQJW-UHFFFAOYSA-N Clc1ccc(Cl)c(Oc2ccccc2N/C(=N/c2ccccc2)NCCNc2ccnc3cc(Cl)ccc23)c1 chembl_34 5.0 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZPTYESIZTOMBAF-UHFFFAOYSA-N Clc1ccc(Cl)c(Oc2ccccc2N/C(=N/c2ccccc2)NCCCCNc2ccnc3cc(Cl)ccc23)c1 chembl_34 5.0 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CMELEHKBWQXIPX-UHFFFAOYSA-N COc1ccc(Oc2ccccc2N/C(=N/c2ccc(Cl)cc2)NCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +IKIGCGRRGWSVRC-XTQSDGFTSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2ccccc2)NCc2ccccc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QJXXAKXZBVGNPB-VHEBQXMUSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2ccccc2)NC2CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JMDPRFWHYNVAIL-ZBJSNUHESA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2cccc(Cl)c2)NCc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +AAYITFLTNWPECQ-FBMGVBCBSA-N COC(=O)/C(C)=C/c1ccc(Oc2ccccc2N/C(=N/c2cccc(Cl)c2)NC2CC2)cc1 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +CGQMUBQETZXNJH-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2 chembl_34 4.0 4.5 gram-negative +OPFYYYALZSRLSO-UHFFFAOYSA-N Cc1ccc(-n2nc(C)c(C3C(C#N)=C(N)N(c4cccnc4)C4=C3C(=O)CCC4)c2Cl)cc1 chembl_34 5.0 5.0 gram-positive +PVWMJURKZHBAEB-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2 chembl_34 5.0 4.5 gram-positive +MAMUEOOYZSGSGW-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2 chembl_34 5.0 4.5 gram-positive +KYVHHTPEJUXMJM-UHFFFAOYSA-N Cc1ccc(-n2nc(C)c(C3C(C#N)=C(N)N(c4cccnc4)C4=C3C(=O)CC(C)(C)C4)c2Cl)cc1 chembl_34 5.0 5.0 gram-positive +KSTOYLWWQRLKKR-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2 chembl_34 5.0 5.0 gram-positive +WARKQZDFXXXDAW-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1c(C)nn(-c2ccc(C)cc2)c1Cl chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +HQVZBHPMKHSRBE-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1c(C)nn(-c2ccc(Cl)cc2)c1Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GMPIBQYTFFEVKY-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1Cl chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ATIRNCPNUAGBGH-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccc(Cl)cc2)c1Cl chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +RMCDNDMDWYIRLC-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1c(C)nn(-c2ccccc2)c1Cl chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +PKTZZIDFUAYFJQ-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccc(C)cc2)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CRQBHRXHXDWBKJ-SHHOIMCASA-N COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3ccccc3)NCCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1 chembl_34 4.0 4.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +QWOFTNRIHMKLIO-UHFFFAOYSA-N COc1ccc(Oc2ccccc2N/C(=N/c2ccc(Cl)cc2)NCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +VCGFCBSSJGICRB-UHFFFAOYSA-N COc1ccc(Oc2ccccc2N/C(=N/c2ccc(Cl)cc2)NCCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +UCNXSOSTIKBUNG-UHFFFAOYSA-N COc1ccc(Oc2ccccc2N/C(=N/c2ccccc2)NCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +BVPWXOZZPSAIJM-UHFFFAOYSA-N COc1ccc(Oc2ccccc2N/C(=N/c2ccccc2)NCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +YDTRHFABVNPHPT-UHFFFAOYSA-N COc1ccc(Oc2ccccc2N/C(=N/c2ccccc2)NCCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +NIZDFZZVIRKLFJ-UHFFFAOYSA-N Clc1ccc(/N=C(\NCCCNc2ccnc3cc(Cl)ccc23)Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)cc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +KKBKOTSSUJZSAO-UHFFFAOYSA-N CCNC(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cn1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XHAPLTBTYBDEGO-UHFFFAOYSA-N CCNC(=O)Nc1ccc(-c2ncc(C(=O)O)s2)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XVQKFKSDOFVJRF-UHFFFAOYSA-N CCNC(=O)Nc1ccc(-c2nc3cccc(C(=O)O)c3s2)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JCOACYXHDWNVID-UHFFFAOYSA-N CCNC(=O)Nc1ccc(-c2ncc(C(N)=O)s2)cn1 chembl_34 4.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HRMROSXWRLSVKN-UHFFFAOYSA-N CCNC(=O)Nc1ccc(-c2nc3cccc(C(N)=O)c3s2)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OHZKXKVIHHZGBX-UHFFFAOYSA-N CCNC(=O)Nc1cc(Cl)c(-c2cncc(C(=O)O)c2)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RZRBUMJCRYAUJG-UHFFFAOYSA-N CCNC(=O)Nc1cc(Br)c(-c2cncc(C(=O)O)c2)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HGBUEIWFNDRSBG-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2ccccc2)c(-c2cncc(C(=O)O)c2)cn1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OMJBZCVTMXZQCE-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(C)(C)C)cs2)c(-c2cncc(C(=O)O)c2)cn1 chembl_34 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GLNFAHNABSNEAM-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1 chembl_34 6.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YDRGYAKNMSAVKT-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(N)=O)c2)cn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WFCZIFRCTPBZSY-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ncc(C(=O)O)s2)cn1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +BREJFTBEJPKUOJ-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2nc3cccc(C(=O)O)c3s2)cn1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VIHKUWHFUWMXKJ-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +IZOMSFFKIHWKAN-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(C)o3)c2)cn1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NPJHPUGORDSOLO-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3c(C)noc3C)c2)cn1 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +OHBFKEKMWOMRIF-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnn[nH]3)c2)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XPCXMHBTJYVROB-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3noc(=O)[nH]3)c2)cn1 chembl_34 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NXJISBUWBKCTQL-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nc(C)no3)c2)cn1 chembl_34 6.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SWKKTSRCBYSIKX-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C#N)c2)cn1 chembl_34 6.5 6.0 gram-positive +ROHZYGLGEHMUSP-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(/C(N)=N/O)c2)cn1 chembl_34 6.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YEKQJMWWLRXAAB-UHFFFAOYSA-N CCNC(=O)Nc1ccc(-c2ccc(C(=O)O)cc2)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PCBVVFRETQYDJF-UHFFFAOYSA-N Cc1ccc(N2C(N)=C(C#N)C(c3c(C)nn(-c4ccccc4)c3-n3ccnc3)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +KTEINXJMIGCHQB-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +HEERNIMHZSNPCJ-UHFFFAOYSA-N Cc1ccc(N2C(N)=C(C(N)=O)C(c3c(C)nn(-c4ccccc4)c3-n3ccnc3)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PTFYLKHZXWRLDG-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2 chembl_34, spark 4.0 3.0 3.0 gram-positive +XLLASIUDZULXQN-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +YEWGDTCILKSJAA-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C(N)=O)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2 chembl_34, spark 4.0 4.0 3.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FPKFCXHZIBLCLY-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2ccc(O)cc2)C2=C1C(=O)CC(C)(C)C2 chembl_34, spark 4.0 4.0 3.0 gram-positive +FJFDUSDJEZLOET-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2ccc(O)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +LCQQOPMXCMOWMR-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C(N)=O)=C(N)N(c2ccc(O)cc2)C2=C1C(=O)CC(C)(C)C2 chembl_34, spark 4.0 4.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YZDIEMQCWAPOCJ-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 chembl_34, spark 3.0 4.0 3.0 gram-negative +TXSSCSFNUZUBDX-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +SFRKZQXJKGIEQE-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C(N)=O)=C(N)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +PUIUWSIAQMSOET-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2ccccc2O)C2=C1C(=O)CC(C)(C)C2 chembl_34, spark 4.0 4.0 3.0 gram-positive +ZJVJNCHYIAPJDI-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)N(c2cccc(O)c2)C2=C1C(=O)CC(C)(C)C2 chembl_34, spark 4.0 4.0 3.0 gram-positive +WUUXFXIVCKKOQE-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2cccc(O)c2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +VCJVZQFIBJICPX-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C(N)=O)=C(N)N(c2cccc(O)c2)C2=C1C(=O)CC(C)(C)C2 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +ZEGYUWLBKQFECS-UHFFFAOYSA-N COc1ccc(N2C(N)=C(C#N)C(c3c(C)nn(-c4ccccc4)c3-n3ccnc3)C3=C2CC(C)(C)CC3=O)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +MFWNOEOPCOPTBK-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +PNRKFIDTJCKLHE-UHFFFAOYSA-N CCOC(=O)C1=C(N)N(c2ccc(O)cc2)C2=C(C(=O)CCC2)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +XTMLBDJZAWYXCN-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C(N)=O)=C(N)N(c2ccc(O)cc2)C2=C1C(=O)CCC2 chembl_34, spark 4.0 4.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FEENGIUGOPKQTF-JWWIWJDOSA-N CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O chembl_34 3.5 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KHCCSRVJJDOANA-VQEGESQYSA-N C[C@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)CC(=O)O chembl_34 3.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YUYHINCTHBQFIT-AZQUDNSPSA-N CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O chembl_34 2.5 ['Labdane diterpenoids', 'Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SXQBVRRKKYXYMN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccccc4)c4nnnn4C(C)(C)C)CC3)cc21 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZQNCDLASZOKEOQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccco4)c4nnnn4C(C)(C)C)CC3)cc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RBODEEAZWXOKCP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccco4)c4nnnn4C4CCCCC4)CC3)cc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BCSLMKHQCLHWQL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccc(F)cc4)c4nnnn4C(C)(C)C)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GAIJGFGAVFBMCH-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCN(C(c4ccco4)c4nnnn4C4CCCCC4)CC3)c(F)cc2c1=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +LMTGTXSRRTZBOM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccncc4)c4nnnn4C4CCCCC4)CC3)cc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZNTRJXAFPTWSKP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccncc4)c4nnnn4C(C)(C)C)CC3)cc21 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WOZGZMPGZWOVPV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4cccc5ccccc45)c4nnnn4C(C)(C)C)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZVJBSZQSBMZJJL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccccc4)c4nnnn4C4CCCCC4)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HZTYRLGKYDOBJH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccc(OC)c(OC)c4OC)c4nnnn4C4CCCCC4)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MGQMYBZIQLRAEQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccc(OC)c(OC)c4OC)c4nnnn4C(C)(C)C)CC3)cc21 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +CVRGHQDLYQMBEP-UHFFFAOYSA-N CC(C)c1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4Cc3ccc(C(F)(F)F)cc3)CC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YQVXKAXUHXNMIV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4cccc5ccccc45)c4nnnn4C4CCCCC4)CC3)cc21 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +YTHHBFUGUBQIHA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccc(F)cc4)c4nnnn4C4CCCCC4)CC3)cc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SXHQMHQNTMQLON-UHFFFAOYSA-N CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(C(F)(F)F)cc2)CC1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +DIGRSGYHLQNWTG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccc(C(C)C)cc4)c4nnnn4C4CCCCC4)CC3)cc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YMDRVYGPXDBWAX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccc(OC)c5ccccc45)c4nnnn4C4CCCCC4)CC3)cc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BMXKJLDFUYOQMN-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCN(C(c4ccccc4)c4nnnn4C4CCCCC4)CC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DEPBAPCFPIRSST-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccc(OC)c5ccccc45)c4nnnn4C(C)(C)C)CC3)cc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CEAMQZZYRASVCT-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCN(C(c4ccc(F)cc4)c4nnnn4C4CCCCC4)CC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VDQLAKGBBNJZGE-UHFFFAOYSA-N CC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(C(F)(F)F)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DMCKYPGHYCPKAY-UHFFFAOYSA-N CC(C)(C)n1nnnc1C(c1ccco1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(C(F)(F)F)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JDMMFSCYAJWSAU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(c4ccc(C(C)C)cc4)c4nnnn4C(C)(C)C)CC3)cc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NDVVPNQFOKAHKY-UHFFFAOYSA-N CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(C(F)(F)F)cc2)CC1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JDPZIHQYSDDHJX-UHFFFAOYSA-N COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4Cc3ccc(C(F)(F)F)cc3)CC2)c(OC)c1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YGFPSGRIQMHIIR-UHFFFAOYSA-N CC(C)(C)n1nnnc1C(c1cccc2ccccc12)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(C(F)(F)F)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WXYLJVFXODZVTM-UHFFFAOYSA-N COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4Cc3ccc(C(F)(F)F)cc3)CC2)c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +APQZEYZRIOPGST-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCN(C(c4ccncc4)c4nnnn4C4CCCCC4)CC3)c(F)cc2c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DRUXFXDHTCHCCH-UHFFFAOYSA-N COc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4Cc3ccc(C(F)(F)F)cc3)CC2)c(OC)c1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FSBBONLOFWXAIX-UHFFFAOYSA-N CC(C)c1ccc(C(c2nnnn2C2CCCCC2)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4Cc3ccc(C(F)(F)F)cc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HHARYIPSJIFIRO-UHFFFAOYSA-N O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCN(C(c4cccc5ccccc45)c4nnnn4C4CCCCC4)CC3)c(F)cc2c1=O chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HHAXKOIMODFUSE-UHFFFAOYSA-N COc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4Cc3ccc(C(F)(F)F)cc3)CC2)c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XYOPJARSOKRGBM-WEASMQFXSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)NCCS)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +RBABPLGGXQJVGC-QCARXKOYSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)NCCOCCO)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +OIFAHROCHWVYME-QCARXKOYSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)NCCCCN)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +XVYAAEMGBRIINN-HTRGQZODSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)Nc2ccc(-c3ccc(NC(=O)[C@H](CC)[C@H]4CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]5O[C@]6(C=C[C@@H](O)[C@]7(CC[C@@](C)([C@H]8CC[C@](O)(CC)[C@H](C)O8)O7)O6)[C@H](C)C[C@@H]5C)O4)cc3)cc2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +FOUMDMJHKZQRFG-ATIRUCERSA-N C/C(NCCOc1ccccc1)=C1\C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)C1=O chembl_34, spark 5.25 4.75 [] [] ['Amino acids and Peptides'] gram-positive +INKHNDRPLHKSEY-LCUIJRPUSA-N CCCCCCCCCCCCC/C(NCCCN)=C1\C(=O)CN(CCCCCC)C1=O chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +DFSIGWPTXPUGAT-PIWZEYHKSA-N CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(\C)NCCOc1ccccc1)C2=O chembl_34, spark 4.75 4.0 [] [] ['Amino acids and Peptides'] gram-positive +KJQYGYLUXNPTGZ-QVTSOHHYSA-N CCCCCCCCCCC/C(Nc1ccc(NC(=O)COCC(=O)O)cc1)=C1\C(=O)CN(CCCCCC)C1=O chembl_34, spark 6.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +XUWKLOMTBHHMFB-DQRAZIAOSA-N CCCCCCN1CC(=O)/C(=C(/NC2CCCCC2)C2CCCCC2)C1=O chembl_34, spark 5.5 4.0 [] [] [] gram-positive +GFATXTVWSQZNBV-VZCXRCSSSA-N CCCCCCCCCCC/C(NCCCOC(C)C)=C1\C(=O)CNC1=O chembl_34, spark 5.0 5.5 [] [] ['Amino acids and Peptides'] gram-negative +NTIINTRFSITALJ-RYTORUDXSA-N CCCCCCCCC/C(NC(C)CCCN(CC)CC)=C1/C(=O)N2[C@@H](C(C)(C)C)OC[C@]2(C(=O)OC)C1=O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FISVJKOVWSOWHL-FVDSYPCUSA-N CCCCC/C(NC(C)CCCN(CC)CC)=C1\C(=O)C(CCSC)N(C(=O)CC(C)CC(C)(C)C)C1=O chembl_34, spark 5.0 4.75 [] [] [] gram-positive +UYEWYGHIUBXSEC-GYHWCHFESA-N CSCCC1C(=O)/C(=C(\CC23CC4CC(C)(CC(C)(C4)C2)C3)NCC(C)(C)CN(C)C)C(=O)N1C(C)=O chembl_34, spark 4.75 [] [] ['Terpenoids'] gram-negative +YETHOXSMXCUELG-JDSGXEOOSA-N CCCCCCCCCCC/C(NCCCOC(C)C)=C1\C(=O)[C@@H]2CCCC(=O)N2C1=O chembl_34, spark 5.0 4.75 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JYVQDZBJPYWBCK-VLGSPTGOSA-N CCCCCCCCC/C(=C1\C(=O)CNC1=O)N1CCCCC1 chembl_34, spark 5.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PEMUXCJUQCJLBN-OBEOBPFGSA-N C/C(Nc1ccccc1)=C1\C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)C1=O chembl_34, spark 4.0 4.75 [] [] [] gram-negative +BBDSKMDWNATRAK-BXVZCJGGSA-N CCCCCCCCCCCCC/C(NCCCNC(=O)COCC(=O)O)=C1\C(=O)CN(CCCCCC)C1=O chembl_34, spark 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ZOIIAFFRHNSDLV-HJPSDWOMSA-N CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCN1CCOCC1)C2=O chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +CYYZNYCZDRYXDV-LVWGJNHUSA-N CCCC(=O)N1CC(=O)/C(=C(\CC23CC4CC(C)(CC(C)(C4)C2)C3)NCCCN2CCOCC2)C1=O chembl_34, spark 4.75 4.75 [] [] ['Terpenoids'] gram-positive +YHSLJYLGWAAIFT-WGCJCXSOSA-N CCCCCCCCCCC/C(NCCCOC(C)C)=C1/C(=O)N[C@@H](CCCC(=O)NCCCOC(C)C)C1=O chembl_34, spark 5.0 4.75 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KPTVZEROOUCFIE-UNRCHKLISA-N CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(/CC13CC4CC(CC(C4)C1)C3)NCCCN1CCOCC1)C2=O chembl_34, spark 4.75 [] [] ['Terpenoids'] gram-negative +XXXJDPZVHFUABW-WWAGQRPGSA-N CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)/C(=C(/CC13CC4CC(CC(C4)C1)C3)NC(C)CCCN(CC)CC)C2=O chembl_34, spark 4.0 4.75 [] [] ['Terpenoids'] gram-negative +ZVPILWQRKWWXEJ-FJPDGBAOSA-N COC(=O)[C@@]12CO[C@@H](C(C)(C)C)N1C(=O)/C(=C(\C)NC13CC4CC(CC(C4)C1)C3)C2=O chembl_34, spark 4.75 [] [] ['Terpenoids'] gram-negative +XUHNEJQUVKKJRH-GOFKYOMASA-N C/C(NC12CC3CC(CC(C3)C1)C2)=C1\C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)C1=O chembl_34, spark 4.75 [] [] ['Terpenoids'] gram-negative +HITJLMLTJGTXLK-LVWGJNHUSA-N CCCC(=O)N1CC(=O)/C(=C(\CC23CC4CC(CC(C4)C2)C3)NCCCN2CCOCC2)C1=O chembl_34, spark 4.0 4.75 [] [] ['Alkaloids'] gram-negative +UMDQRZIZIKFULX-PNHLSOANSA-N CCCC(=O)N1CC(=O)/C(=C(\CC23CC4CC(CC(C4)C2)C3)NCCCN2CCCCC2C)C1=O chembl_34, spark 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +VCZZFPOMASLELB-FOWTUZBSSA-N C/C(NCCOc1ccccc1Cl)=C1/C(=O)CN(C(=O)OC(C)(C)C)C1=O chembl_34, spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +RKVLRJICKJQWIM-OOVPYZKESA-N C[C@H]1[C@@H](OC(=O)CCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YMQUQPHURSZWEN-ZVLPCSCBSA-N C[C@H]1[C@@H](OC(=O)CCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +PYXDSDQIFZGZSH-QXJJZZJNSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCC(=O)O[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)cc21 chembl_34 5.0 5.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +VONYZMQUQHLXOQ-TYVSLQEZSA-N C[C@H]1[C@@H](OC(=O)CCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Terpenoids'] gram-positive +RUHZVVGGQUVOMS-MGOGGXDVSA-N C[C@H]1[C@@H](OCCCNC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 6.5 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +JTAGGECHHOTFDX-WEOXNUMKSA-N C[C@H]1[C@@H](OCCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +MJEPLUJKWOIZIY-JUXNFZQRSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)cc21 chembl_34 5.0 5.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ZLTQQDGZFVVCNS-XEZDUFCFSA-N C[C@H]1[C@@H](OCCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Terpenoids'] gram-positive +UJJREGBVVHFIQS-PTBXMJPISA-N C[C@H]1[C@@H](OCCNC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 7.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +GWZXSHFTAUXKGJ-IITDUETBSA-N C[C@H]1[C@@H](OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +IBTXWVHAEOYESF-OUCYARTBSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)CC3)cc21 chembl_34 5.0 5.0 [] ['Pseudoalkaloids'] ['Terpenoids'] gram-positive +HPROKPIHDQNVCT-DBTDTJAKSA-N C[C@H]1[C@@H](OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Terpenoids'] gram-positive +IKCLCGXPQILATA-UHFFFAOYSA-N O=C(O)c1ccccc1Cl chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +JEEGDOVMLNKHHA-UHFFFAOYSA-N N#CC1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(COc4ccccc4)nc23)C1 chembl_34 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +UWKSIPUNMQIKRL-UHFFFAOYSA-N Cc1cccc(Cc2nc3c(N4CCCC(C#N)C4)ncc(-c4cccc(F)c4)c3[nH]2)c1 chembl_34 3.0 fungi +UVCUCVKZOPKCQI-UHFFFAOYSA-N N#CC1CCCN(c2ncc(-c3cccc(F)c3)c3[nH]c(-c4ccco4)nc23)C1 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LXVLTCIVCMEYON-UHFFFAOYSA-N Cn1cc(-c2cnc(N3CCC(C#N)CC3)c3nc(CCc4ccccc4)[nH]c23)cn1 chembl_34 4.0 fungi +NICMCHQKZPPONP-UHFFFAOYSA-N COc1cc(-c2cnc(N3CCC(C#N)CC3)c3nc(Cc4ccc(Cl)cc4Cl)[nH]c23)ccc1F chembl_34 4.0 gram-positive +AVOWPOFIQZSVGV-UHFFFAOYSA-N OB(O)c1ccccc1Oc1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OQDHNEKEJVPVDS-UHFFFAOYSA-N O=Cc1ccc(B(O)O)cc1C(F)(F)F chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KDIYVLXLPNHJRZ-UHFFFAOYSA-N O=Cc1ccc(B(O)O)cc1Cl chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CAYQIZIAYYNFCS-UHFFFAOYSA-N OB(O)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GAKGTUNUAWOSSE-UHFFFAOYSA-N CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cncc(Cl)c1 chembl_34 4.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +QNKDUXBBFBFRMK-UHFFFAOYSA-N CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(Cl)cnc1Cl chembl_34 4.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +CAQAQLAJVPRMGC-UHFFFAOYSA-N CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cc(Br)cnc1F chembl_34 4.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +NXXFSEZACTZCGP-UHFFFAOYSA-N O=C(O)c1cccc2c1Nc1ccccc1N2C(=O)CO chembl_34 4.0 4.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VJNPRSAWVPWWEV-DHZHZOJOSA-N C/C(=C\Cc1cccc2nc3cccc(C(=O)O)c3nc12)CO chembl_34 4.0 4.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NJZPIKQNYWPUTK-MDZDMXLPSA-N CC(C)(O)/C=C/c1cccc2nc3cccc(C(=O)O)c3nc12 chembl_34 4.0 4.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JGCSKOVQDXEQHI-UHFFFAOYSA-N O=C(O)c1cccc2nc3ccccc3nc12 chembl_34 4.0 4.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UFKOHICMZQPKKG-UHFFFAOYSA-N CCCCc1cn(CC(=O)NC23CC4CC(CC(C4)C2)C3)nn1 chembl_34 4.0 [] [] [] acid-fast +LHGWBOYNRCIXBH-UHFFFAOYSA-N CCCCCc1cn(CC(=O)NC23CC4CC(CC(C4)C2)C3)nn1 chembl_34 4.0 [] [] [] acid-fast +WCJZURMLSUUFOW-UHFFFAOYSA-N CCCCCCc1cn(CC(=O)NC23CC4CC(CC(C4)C2)C3)nn1 chembl_34 4.0 [] [] [] acid-fast +JDISNHKYDCPNBY-UHFFFAOYSA-N O=C(Cn1cc(CCCO)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +RDWPBDOFOYAQOU-UHFFFAOYSA-N O=C(Cn1cc(CCc2ccccc2)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +DITMUZGSJHFYBE-UHFFFAOYSA-N O=C(Cn1cc(C2(O)CCCC2)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KWAWRDUCMKHFFW-UHFFFAOYSA-N O=C(Cn1cc(C2(O)CCCCC2)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BINMETBWBKNYSU-UHFFFAOYSA-N O=C(Cn1cc(-c2ccccc2)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +RIHJYKAPQSGNER-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(CC(=O)NC34CC5CC(CC(C5)C3)C4)nn2)cc1 chembl_34 4.0 [] [] [] acid-fast +QSMQIUOIOYWSMD-UHFFFAOYSA-N COc1cccc(-c2cn(CC(=O)NC34CC5CC(CC(C5)C3)C4)nn2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JWOOSDVCPTTWMU-UHFFFAOYSA-N COc1ccc(-c2cn(CC(=O)NC34CC5CC(CC(C5)C3)C4)nn2)c(C)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WPWDVKFEZZVMKW-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc([N+](=O)[O-])cc2)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 acid-fast +LZTQIZAUHTXGDX-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc(F)cc2F)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KIHNTCMWMHKLEM-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc(F)c(F)c2)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XUKKRHXWBFYFLC-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc(C(F)(F)F)cc2)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DBJUWRUYMKWISW-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc(Cl)c(Cl)c2)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MPNXYRQLVPWSKK-UHFFFAOYSA-N CCCCCc1ccc(-c2cn(CC(=O)NC34CC5CC(CC(C5)C3)C4)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CHKLPZBIMYBDPA-UHFFFAOYSA-N CC(=O)c1ccc(C)cc1OCc1cn(CC(=O)NC23CC4CC(CC(C4)C2)C3)nn1 chembl_34 4.0 [] [] [] acid-fast +RXXFWZYRORJTPN-UHFFFAOYSA-N COc1ccc2cc(-c3cn(CC(=O)NC45CC6CC(CC(C6)C4)C5)nn3)ccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LZICQHQGUYAPSL-UHFFFAOYSA-N O=C(Cn1cc(-c2cc3ccccc3c3ccccc23)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] [] acid-fast +BDMVXZGWLVUDFT-UHFFFAOYSA-N O=C(Cn1cc(-c2ccsc2)nn1)NC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] [] acid-fast +DATCFVVEPPDLRQ-UHFFFAOYSA-N COc1cc(-c2ccccc2)ccc1C(C)C#Cc1c(C)nc(N)nc1N chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +TWSMBNBBXDQFQK-UHFFFAOYSA-N COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)c(OC)cc1-c1ccccc1 chembl_34 6.0 fungi +ZQWYEZCMVRPCCR-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +VZLZLHCLGKBUNL-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccncc2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +HJJQQSDJQRBMDD-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C)cc2)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] fungi +JBTUKHOGIMQINH-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C#N)cc2)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] fungi +NAQVHWHJQHENSF-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C(=O)OC)cc2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +LBMJWZBTYOBSNN-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(F)cc2)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] fungi +FVPBFFSSCFYKLN-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JKSKINFMKRSXHC-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)nc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FYUXYDHCNIKHKD-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C)cc2)nc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FCYRPFZYGSLEOV-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1cnc(-c2ccccc2)nc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +OUNMOCVCGMLEIC-UHFFFAOYSA-M C[n+]1nn(-c2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Cl-] chembl_34 5.0 gram-positive +XNTHRGOUPFXYDE-UHFFFAOYSA-M COc1ccc(-n2n[n+](C)c3c2C(=O)c2ccccc2C3=O)cc1.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 gram-positive +NBXJIQUXJHTPDK-UHFFFAOYSA-M Cc1ccc(-n2n[n+](C)c3c2C(=O)c2ccccc2C3=O)cc1.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 gram-positive +WMLHVIUTKAVWEV-UHFFFAOYSA-M COc1cc(OC)cc(-n2n[n+](C)c3c2C(=O)c2ccccc2C3=O)c1.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 gram-positive +CLIXOWNYTIQIOW-UHFFFAOYSA-M COc1cc(-n2n[n+](C)c3c2C(=O)c2ccccc2C3=O)cc(OC)c1OC.O=S(=O)([O-])C(F)(F)F chembl_34 4.0 gram-positive +LFZMGOZPDULRRE-UHFFFAOYSA-M COc1ccc(-n2n[n+](C)c3c2C(=O)c2ccccc2C3=O)cc1OC.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 gram-positive +PBCMLQDYUPSAQK-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1CCN(c2ccccc2)CC1 chembl_34, spark 6.0 4.0 gram-positive +VGPQCASALMAVSH-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1CCN(c2cccc(Cl)c2Cl)CC1 chembl_34, spark 5.0 4.0 gram-positive +QFERTPPSKSSGJU-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1CCN(c2ccccc2Cl)CC1 chembl_34, spark 7.0 4.0 gram-positive +QOBIVEIWYSYAQN-UHFFFAOYSA-N COc1cccc(N2CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)c1 chembl_34, spark 6.0 4.0 gram-positive +RFJPRDGZGZEUMF-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1CCN(c2cccc(Cl)c2)CC1 chembl_34, spark 6.0 4.0 gram-positive +DWPZOKQTVAZFPS-UHFFFAOYSA-N COc1ccccc1N1CCN(CCn2c([N+](=O)[O-])cnc2C)CC1 chembl_34, spark 6.5 4.0 gram-positive +ZXGGMLNZGQTFRL-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 chembl_34, spark 5.0 4.0 gram-positive +ICYFFEDZFZOIHQ-UHFFFAOYSA-N Cc1ccc(N2CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)c(C)c1 chembl_34, spark 5.5 4.0 gram-positive +WVQSVFIEDLYUOM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34, spark 5.0 4.0 gram-positive +DFHDJLNMDYKBPG-UHFFFAOYSA-N COc1ccc(N2CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)cc1 chembl_34, spark 7.0 4.0 gram-positive +OQSOKBTVLGPPBU-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 chembl_34, spark 8.5 4.0 gram-positive +PBHMSAOBJSVDCJ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 chembl_34, spark 6.5 4.0 gram-positive +SAZSSRATMOKZAY-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1CCN(c2ccccc2F)CC1 chembl_34, spark 5.0 4.0 gram-positive +ZMOHKIPVXTXYNB-IMCOKQRBSA-N C/C(=N\c1ccccc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WHGYTXBTQLQNJT-UMTOUSNHSA-N C/C(=N\c1ccc(Cl)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +WZJAEWXHFPBFSH-UMTOUSNHSA-N C/C(=N\c1ccc(Br)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YJSDNIYXFFVQPE-BCHFOQNISA-N COc1ccc(/N=C(\C)C2=C(O)[C@H](N)[C@@H]3Cc4c(c(O)c5c(O)c(C)ccc5c4C)C(=O)[C@]3(O)C2=O)cc1.Cl chembl_34 5.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YKPDLMZJCSVPNE-HTUKUGBASA-N C/C(=N\c1ccc(O)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YNFXNNCVRYWGAF-VYYWEHOWSA-N C/C(=N\c1ccc(C)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KFDCCUBFFRVHNQ-KSDVYFMXSA-N C/C(=N\c1ccc(CC(=O)O)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +NMFKMZBGPAYYIH-UMTOUSNHSA-N C/C(=N\c1ccc(F)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +AJHDBCNWTULXBX-UMTOUSNHSA-N C/C(=N\c1ccc(S(N)(=O)=O)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HNAIWDWJDCFHCL-BXYRPAOUSA-N C/C(=N\c1ccc(C(=O)O)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +OPEGOIGJDMDUBQ-QXGCKJDSSA-N CC(=O)NS(=O)(=O)c1ccc(/N=C(\C)C2=C(O)[C@H](N)[C@@H]3Cc4c(c(O)c5c(O)c(C)ccc5c4C)C(=O)[C@]3(O)C2=O)cc1.Cl chembl_34 5.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BXIBTMOWCBKWEX-JKPGXYSKSA-N CC(=O)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +IPDMHRGMJGWYOA-LHTYDYFPSA-N C/C(=N\N1CCOCC1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KWSIQXPNUOHQHU-OENVXDFCSA-N C/C(=N\N1CCN(C)CC1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BJZLABQDXUSDHU-KAXWTLKZSA-N C/C(=N\N1CCN(CCO)CC1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 6.0 [] [] ['Polyketides'] gram-negative +WKVMJENLTBJVDX-IMCOKQRBSA-N C/C(=N\Nc1ccccc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OZLHPMULGCWJSU-GVNDHMLLSA-N C/C(=N\NCCN(C)C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +KVSXLOPOMIUKTD-DULSXXGMSA-N C/C(=N\N1CCOC1=O)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LABVDKLBEPBYIU-ZDMLHXKUSA-N C/C(=N\N(C)C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YJGWLYHAUKSHMJ-ZVGMXSDTSA-N CC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LZYDMVBPUQVHTR-WRMYMXJQSA-N CCCC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HJWKAXUXIWVNII-PGGIUUMQSA-N C/C(=N\NC(=O)Cc1ccccc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QECOGOJTRURGHU-RCJGKPJOSA-N C/C(=N\NC(=O)c1ccc(N)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +PLLLLSUSDWIDMJ-MGBGWFGWSA-N COc1ccc(C(=O)N/N=C(\C)C2=C(O)[C@H](N)[C@@H]3Cc4c(c(O)c5c(O)c(C)ccc5c4C)C(=O)[C@]3(O)C2=O)cc1.Cl chembl_34 4.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +UKATYDMKJDDRNH-BXYRPAOUSA-N C/C(=N\NC(=O)c1ccc(O)cc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +NWNDRAVDLZSVPV-RRWQCQFASA-N C/C(=N\NC(N)=O)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RBAJZDKFRYBECK-RRWQCQFASA-N C/C(=N\NC(N)=S)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +LJDHELSRUARNHM-TVOUYQAPSA-N C/C(=N\NC(=O)c1ccncc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +NHABYYYDQBPGNI-URUBRJDQSA-N C/C(=N\NC(=O)CC#N)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 5.0 gram-negative +XFRMFGDDWURSRW-LAFSIFRASA-N C/C(=N\NC(=O)c1ccco1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WMSYZPNUNSQBBO-UFMATRGOSA-N C/C(=N\NC(=N)N)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 5.0 [] [] ['Polyketides'] gram-negative +VNJWECOPEOAPEM-DEIARHJASA-N CCCNC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SXSRWVNFJUFOIM-PNADQKINSA-N CNC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.5 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +LZFBVUTVHHYVNP-DEIARHJASA-N C=CCNC(=O)N/N=C(\C)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GKXQLEFQMJVTQJ-CEPSDNSTSA-N C/C(=N\NC(=O)Nc1ccccc1Cl)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ABXBZDHUMYVJDH-TVOUYQAPSA-N C/C(=N\NC(=O)c1cccnc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 4.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZMGWXKQTHXDVMX-YJBOKZPZSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)Nc1nc(=O)[nH]cc1F)C(=O)OCc1ccccc1 chembl_34 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KFKWBJLYNVMLIY-SFTDATJTSA-N CC(C)C[C@H](NC(=O)CCC(=O)Nc1nc(=O)[nH]cc1F)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +BHSGSLDVJHJCTE-UHFFFAOYSA-N O=C(CCC(=O)Nc1nc(=O)[nH]cc1F)NCC(=O)NCC(=O)OCc1ccccc1 chembl_34 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PKILWESNFAZZCB-ONGXEEELSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)Nc1nc(=O)[nH]cc1F)C(=O)O chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +RZTWRFMQJPDBBO-KBPBESRZSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)Nc1nc(=O)[nH]cc1F)C(=O)O chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ATTPULUCKBBEOA-OALUTQOASA-N CC(C)C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 chembl_34 4.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +XXPZHBJEVXHJMC-HOCLYGCPSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)OCc1ccccc1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +CDQDKXSTCWYFLT-UHFFFAOYSA-N O=C(O)CCC(=O)NCC(=O)NCC(=O)OCc1ccccc1 chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KDYFGRWQOYBRFD-UHFFFAOYSA-N O=C(O)CCC(=O)O chembl_34 3.0 ['Dicarboxylic acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +QVYCPSLFHSYJLC-UHFFFAOYSA-N CC(=O)Nc1nc(=O)[nH]cc1F chembl_34 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +MRNKDBPQOJPDJD-HNNXBMFYSA-N CC(C)(C)OC(=O)N[C@@H](CCC(=O)Nc1nc(=O)[nH]cc1F)C(=O)OCc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BPQWCSQFGYFXIS-ZETCQYMHSA-N C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)Nc1nc(=O)[nH]cc1F chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZGZNVFAVFYLJHC-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(=O)Nc1nc(=O)[nH]cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +BXCLYVRHLWNJSJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(C)ccc21 chembl_34 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YVRGGPBWRTYCDP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 chembl_34 4.5 5.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GRZTTZCQOZEFKN-UHFFFAOYSA-M Cc1cc(OCCCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl.[Br-] chembl_34 6.0 6.0 5.0 5.0 gram-positive +JSUYRNUGISWJMY-UHFFFAOYSA-M Cc1cc(OCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.0 5.0 5.0 5.0 fungi +QWRPOKTZJHAKMB-UHFFFAOYSA-M C[N+](C)(CCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.[Br-] chembl_34 5.5 5.0 5.0 5.0 gram-positive +CNCNYIVGAJPOLN-UHFFFAOYSA-M C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.[Br-] chembl_34 5.5 5.0 4.5 5.0 gram-positive +CYKCMWCWDIEPAO-UHFFFAOYSA-M C[N+](C)(CCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 5.5 5.0 4.5 5.0 gram-positive +AMAKPXOVDFRFEU-UHFFFAOYSA-M Cc1cc(OCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.0 5.0 gram-positive +OWKYYXKKLRDVHO-UHFFFAOYSA-M Cc1cc(OCCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.5 6.0 5.0 5.0 gram-negative +MVUHIAHTQPZZIS-UHFFFAOYSA-M C[N+](C)(CCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.[Br-] chembl_34 5.5 6.0 5.0 5.0 gram-negative +LEQMNWGIIYWFDE-UHFFFAOYSA-M C[N+](C)(CCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 5.0 6.0 5.0 5.0 gram-negative +QDDDSLJSJCVWOC-UHFFFAOYSA-M C[N+](C)(CCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.[Br-] chembl_34 5.5 5.0 5.0 4.0 gram-positive +VFAYAGFGHMKYSS-UHFFFAOYSA-M C[N+](C)(CCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.[Br-] chembl_34 5.0 6.0 5.0 4.0 gram-negative +QRXJLGVYBADGDR-UHFFFAOYSA-M Cc1cc(OCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.5 6.0 4.0 5.0 gram-negative +ALJAHGOSXVRWRC-UHFFFAOYSA-M Cc1cc(OCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.5 5.0 4.0 5.0 gram-positive +JMXPXEMJNXHDFH-UHFFFAOYSA-M Cc1cc(OCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.0 5.5 4.0 5.0 gram-negative +WKHKKIOHTZRKGQ-UHFFFAOYSA-M C[N+](C)(CCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 5.0 5.0 4.0 5.0 gram-positive +QZNWBIVFDHCWBJ-UHFFFAOYSA-M Cc1ccc(C[N+](C)(C)CCCCCCOc2c(Br)cc(Br)cc2Br)o1.[Br-] chembl_34 5.0 5.0 4.5 5.0 gram-positive +NJIZGDSODAPEPE-UHFFFAOYSA-M C[N+](C)(CCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 5.0 5.0 5.0 5.0 fungi +NNNHADWADWTCTN-UHFFFAOYSA-M Cc1cc(OCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.0 5.0 4.5 5.0 gram-positive +SEFXHGNPAKHPIK-UHFFFAOYSA-M C[N+](C)(CCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.[Br-] chembl_34 5.0 4.5 4.0 5.0 gram-positive +KHRCDLRYSWBZOQ-UHFFFAOYSA-M Cc1cc(OCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.0 5.0 4.0 5.0 gram-positive +CCINNDIDBWPURC-UHFFFAOYSA-M C[N+](C)(CCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.[Br-] chembl_34 5.0 4.5 4.5 4.0 gram-positive +BTLBNXCMZKMOEP-UHFFFAOYSA-M Cc1cc(OCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.0 5.0 4.0 5.0 gram-positive +BUGNAWNLKVAKNU-UHFFFAOYSA-M C[N+](C)(CCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccco1.[Br-] chembl_34 5.0 5.0 4.0 5.0 gram-positive +CVYAFCCKHWJDPH-UHFFFAOYSA-M Cc1ccc(C[N+](C)(C)CCCCOc2cc(C)c(Cl)cc2C(C)C)o1.[Br-] chembl_34 5.0 4.5 4.0 5.0 gram-positive +ZMJZUSQMKVAKEZ-UHFFFAOYSA-M Cc1ccc(C[N+](C)(C)CCCCCOc2c(Br)cc(Br)cc2Br)o1.[Br-] chembl_34 5.0 5.0 4.5 5.0 gram-positive +ONKUTFLRVSIUTE-UHFFFAOYSA-M C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 5.0 5.0 5.0 5.0 fungi +VXCPDHSPNSBFIJ-UHFFFAOYSA-M Cc1cc(OCCCC[N+](C)(C)Cc2ccco2)c(C(C)C)cc1Cl.[Br-] chembl_34 5.0 5.0 4.5 5.0 gram-positive +YAUNHEPVLZUFOQ-UHFFFAOYSA-M C[N+](C)(CCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 4.5 5.0 4.0 5.0 gram-negative +KOKIBDWHNCVCHK-UHFFFAOYSA-M C[N+](C)(CCCCCOc1ccc(Cl)cc1Cl)Cc1ccc(Br)o1.[Br-] chembl_34 4.5 5.0 4.0 gram-negative +MVVQSPMKCUNEAC-UHFFFAOYSA-M Cc1cc(OCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 5.0 4.0 5.0 gram-negative +HGAKBTKTCTUAFR-UHFFFAOYSA-M C[N+](C)(CCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.[Br-] chembl_34 5.0 5.0 4.0 gram-positive +HCPUQTRTQNESKQ-UHFFFAOYSA-M Cc1cc(OCCCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.[Br-] chembl_34 4.5 4.5 4.0 gram-positive +LNLNQMLWYPNGOE-UHFFFAOYSA-M C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccco1.[Br-] chembl_34 4.5 5.0 4.0 5.0 gram-negative +FESAKDBOTYKTKC-UHFFFAOYSA-M Cc1cc(OCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 5.0 4.0 4.0 gram-negative +QNMGKJVQOYWROR-UHFFFAOYSA-M C[N+](C)(CCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 4.0 5.0 4.0 4.0 gram-negative +UKKMKORVPNFHMR-UHFFFAOYSA-M C[N+](C)(CCCCCOc1ccc(Cl)cc1)Cc1ccc(Br)o1.[Br-] chembl_34 4.0 4.5 4.0 gram-negative +BAJDVUBVMPBHHJ-UHFFFAOYSA-M Cc1cc(OCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 4.0 5.0 acid-fast +GIZOCZLNCRLSSQ-UHFFFAOYSA-M Cc1ccc(C[N+](C)(C)CCOc2c(Br)cc(Br)cc2Br)o1.[Br-] chembl_34 4.0 4.0 4.0 5.0 acid-fast +NKARVORTDQOLFI-UHFFFAOYSA-M Cc1cc(OCCCCCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 4.0 5.0 acid-fast +LTVODQMODAIWBT-UHFFFAOYSA-M Cc1cc(OCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl.[Br-] chembl_34 4.0 fungi +GTYGEXPZCILEOT-UHFFFAOYSA-M C[N+](C)(CCCCCOc1ccccc1Cl)Cc1ccc(Br)o1.[Br-] chembl_34 4.0 4.0 gram-positive +HSVXSUUNNWGYGP-UHFFFAOYSA-M C[N+](C)(CCOc1ccc(Cl)cc1Cl)Cc1ccc(Br)o1.[Br-] chembl_34 4.0 4.0 gram-positive +MQQJJRDSDLMIBN-UHFFFAOYSA-M C[N+](C)(CCCCOc1ccc(Cl)cc1)Cc1ccc(Br)o1.[Br-] chembl_34 4.0 4.0 gram-positive +WJNSSDALOGTKRF-UHFFFAOYSA-M C[N+](C)(CCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 4.0 4.0 4.0 4.0 fungi +IOYYYALJVDHKEL-UHFFFAOYSA-M Cc1cc(OCCCCCCCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 4.0 4.0 fungi +BQVNFTOFMQZNDQ-UHFFFAOYSA-M C[N+](C)(CCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.[Br-] chembl_34 4.0 4.0 4.0 4.0 fungi +OUCKBSWUUCZQPQ-UHFFFAOYSA-M Cc1cc(OCCCCCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 4.0 gram-positive +QVGOGUQIXWEZRZ-UHFFFAOYSA-M C[N+](C)(CCCCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 4.0 4.0 4.0 fungi +KNPIKFCCBMJJOI-UHFFFAOYSA-M C[N+](C)(CCCCOc1ccccc1Cl)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 4.0 4.0 gram-positive +NWBFZPGQPMDVAK-UHFFFAOYSA-M C[N+](C)(CCCCOc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 4.0 4.0 gram-positive +YLDFMZPIPULEEM-UHFFFAOYSA-M C[N+](C)(CCCCOc1ccccc1Cl)Cc1ccc(Br)o1.[Br-] chembl_34 4.0 4.0 gram-positive +YRIBBJFZTNWMIT-UHFFFAOYSA-M C[N+](C)(CCOc1ccc(Cl)cc1Cl)Cc1ccc([N+](=O)[O-])o1.[Br-] chembl_34 4.0 4.0 gram-positive +KCCXIEAFHKKZLW-ZWNOBZJWSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 chembl_34 5.0 ['Cephalosporins', 'Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GNDZEWGHKBMHKK-UHFFFAOYSA-M Cc1cc(OCCCCCCCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1 chembl_34 4.0 gram-negative +IEMDOFXTVAPVLX-YWQHLDGFSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O chembl_34 5.5 4.5 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XVTMRUKLMXPAKO-RXUUKHTDSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JZVYPSLDMXOITF-MJRCUCNNSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ABTSKZKCMFRYNP-HUFPKKMTSA-N CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZGKBDJKFINKSNH-FRFMCBNZSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VMPKXDLYZIGGMM-MXYURFFASA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 5.0 4.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WQIIIYASJBKGQT-FSSHQGCPSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XAZSRWPZXGHENU-GWBDXKKKSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +USWLXWJNGGIDKW-OLNUQKJISA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CC)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WBAKZLSFASFNKH-QVRRSBAUSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CC)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HMUIHBRHMKXAMU-DXPUEWGNSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NVBREHSOJSEKBQ-ZQMZUEOGSA-N CCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BZEVMIFIKRHMQE-WWCFPWKLSA-N CCCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VUHOBKPPZAZKIR-YJRBFYSOSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C(C)C)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UZJOFIIUTUZAKA-YIXNZQHFSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O chembl_34 5.0 4.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SWFJOUNXBFPLDO-KGGVXTISSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ISKOAAADCGAQJP-KGUCJUEMSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CC)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WLCFORZKXCNDGY-DSMAAZSFSA-N CCCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CCC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PIWUUADBFUFWFL-JOSJKOCMSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O chembl_34 6.0 4.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BWDIUZRYHTUVBC-SRJDQKDASA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MNESKNNAOBNZHH-MUMYPYDESA-N CCC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CC)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YAQOKDYFTLGDSF-KQXOLHDUSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CMAIYEUVDJXWKL-OYBFCAEHSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UBHHIMOEKUBYNS-FEAODLMTSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HRUCVTBGGOHZOO-FITRZQGRSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OOSHKFNVMAIZAT-PPWROTCTSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O chembl_34 5.0 4.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +IIJQHXQJCGOTNM-FRFMCBNZSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 4.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YMVVWMSLLZBTLC-RTEPCKSZSA-N CCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C chembl_34 5.0 4.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NYVDHLVRMAMYBY-XRKACEBGSA-N CCC(=O)O[C@H]1/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)C(C)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IWCRAZWVRGNYMW-VBSMZVDESA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TZVQKTPEKVFRSF-OQWGATSJSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C(Cl)Cl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KAOQGXLLVJDRMZ-IHMRLNAOSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HEIMRZOXJVWJDA-LNKGSASYSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C(Cl)Cl)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WTKBZNNVWYPVGG-OJXUXIGDSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2OC(=O)CCC(=O)O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VTZFSCVGZSLVEW-RJCYHDFFSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCC(=O)O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CDENUFIJUGRYRP-JTFVEAHQSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCC(=O)O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YHGPCXZVPKFFCN-MULFKGRESA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCC(=O)O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CCC(=O)O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VYSXDQZQCMXQNX-CHFXLXKCSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCC(=O)O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(C)=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZNDNDMVBYRASKV-QEQPWUKDSA-N CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](OC(=O)CCCC(=O)O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IJSQKUCIMVWRCR-UHFFFAOYSA-N C=CCOn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 chembl_34 5.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DYAIWBBOWJDNHK-UHFFFAOYSA-N CCOn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GQOZFZUNAKRHPV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc3c(c21)CCC3 chembl_34 6.0 5.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VUUPJGYIOAVFAN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c3sc(=O)n(C)c3ccc21 chembl_34 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FUOJZJWGKAWVFT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c3c(ccc21)OCOC3 chembl_34 6.0 5.0 [] [] [] gram-positive +IIRVYWCKYUQJCL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)CCO3 chembl_34 5.0 6.5 [] [] [] gram-negative +GLAWXIQPMOUGOL-UHFFFAOYSA-N CC(C)On1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +IZFLQAOGGPZLPS-UHFFFAOYSA-N CCCOn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PCUBFBKETCMILE-UHFFFAOYSA-N O=C(O)c1cn(OCCO)c2cc3c(cc2c1=O)OCO3 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CLLTVXOEHAXGFM-UHFFFAOYSA-N O=C(O)c1cn(OCC2CC2)c2cc3c(cc2c1=O)OCO3 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SYAQSPHIJROGCA-UHFFFAOYSA-N COn1cc(C(=O)O)c(=O)c2cc3c(cc21)CCO3 chembl_34 5.0 6.0 [] [] [] gram-negative +KONMSWFLFJSHKH-UHFFFAOYSA-N COn1cc(C(=O)O)c(=O)c2c3c(ccc21)OCC3 chembl_34 4.0 4.0 [] [] [] gram-positive +LJGIMDUBXZLWFC-UHFFFAOYSA-N COn1cc(C(=O)O)c(=O)c2c3c(ccc21)OCOC3 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +TVLXGTGDMJPEHB-UHFFFAOYSA-N COn1cc(C(=O)O)c(=O)c2c3sc(=O)n(C)c3ccc21 chembl_34 5.0 6.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ICWDQYBSLFMHPK-UHFFFAOYSA-N C=CCOn1cc(C(=O)O)c(=O)c2c3sc(=O)n(CC=C)c3ccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GRQOXNTWDDSRLN-UHFFFAOYSA-N COn1cc(C(=O)O)c(=O)c2ccc3c(c21)CCC3 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OJBKIAHPABRWLM-GDBMZVCRSA-N CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IRRITUGKFJKONO-UHFFFAOYSA-N CC1(O)OCc2c1[n+]([O-])c1ccccc1[n+]2[O-] chembl_34 6.0 6.0 gram-positive +LLZWAMQSAGCBMR-UHFFFAOYSA-N COC1(C)OCc2c1[n+]([O-])c1ccccc1[n+]2[O-] chembl_34 6.0 6.0 gram-positive +LGOSJDZOUUZIRA-UHFFFAOYSA-N CCOC1(C)OCc2c1[n+]([O-])c1ccccc1[n+]2[O-] chembl_34 6.0 5.0 gram-positive +KUIVMILRJACESS-UHFFFAOYSA-N CC1(OCc2ccccc2)OCc2c1[n+]([O-])c1ccccc1[n+]2[O-] chembl_34 5.0 5.0 gram-positive +TYIXBSJXUFTELJ-LQJOTGEPSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@H](O)[C@H]2O)CC=C1C chembl_34 5.0 7.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +PELIGLOADSCSLO-AVZPPWFKSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H](O)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +VFCJPRUCQMLUKU-KJRSOSGQSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCO)C[C@H](O)[C@H]2O)CC=C1C chembl_34 7.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +JNKSPHGVQQBWCW-KXPWLHPQSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(C)O)C[C@H](O)[C@H]2O)CC=C1C chembl_34 7.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +AIWXSPKNNJHVPF-SEIMYVCNSA-N CCC(O)C[C@@H]1C[C@H](O)[C@@H](O)[C@H](/C=C/[C@H]2[C@H](C)[C@@H]2/C=C/[C@@H](C)/C=C(\C)[C@H]2CC=C(C)[C@@H](CC)O2)O1 chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +BPVUDNYXBUBBHY-DAFKWCRTSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(O)c3ccccc3)C[C@H](O)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +UFNLQMORTXZSRB-GVOGEHAYSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(O)C(C)(C)C)C[C@H](O)[C@H]2O)CC=C1C chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +YWHLDJJKWONMFN-XXYCHMIESA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(C)(C)O)C[C@H](O)[C@H]2O)CC=C1C chembl_34 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +XCJYLFANJFKJMQ-FJOZTBSYSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(O)(CC)CC)C[C@H](O)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +SXNXHMOCKUXQIG-NZZSOEGTSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(O)(C(C)C)C(C)C)C[C@H](O)[C@H]2O)CC=C1C chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +JTEVJHOKIYCYOV-JDTSXNPSSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(O)(c3ccccc3)c3ccccc3)C[C@H](O)[C@H]2O)CC=C1C chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +GHKZSARBXIREPT-XJVUKMCKSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)O)CC(C(=O)O)C2C(=O)O)CC=C1C chembl_34 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +FFHAZYGDUMRAJV-SZLHFWLJSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCOC(C)=O)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +CDDPEKGDAYQHJG-HJSJMBLTSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)Nc3ccccc3)C[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)CC=C1C chembl_34 5.0 [] [] [] fungi +PQQGWKUDWFQGRX-RANCRJDMSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)Nc3ccc(Cl)cc3)C[C@H](OC(=O)Nc3ccc(Cl)cc3)[C@H]2OC(=O)Nc2ccc(Cl)cc2)CC=C1C chembl_34 5.0 [] [] [] fungi +YNSMRWFYVUIFAI-RANCRJDMSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCC(=O)Nc3ccc(Br)cc3)C[C@H](OC(=O)Nc3ccc(Br)cc3)[C@H]2OC(=O)Nc2ccc(Br)cc2)CC=C1C chembl_34 4.0 [] [] [] fungi +YUSAXBGPUJUIOF-KJRSOSGQSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC=O)C[C@H](O)[C@H]2O)CC=C1C chembl_34 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +RLJULMJDHCCIDV-KPGPJGLOSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(C)=O)C[C@H](O)[C@H]2O)CC=C1C chembl_34 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +ZHDCLJWEDAEENZ-ZCDJBNSNSA-N CCC(=O)C[C@@H]1C[C@H](O)[C@@H](O)[C@H](/C=C/[C@H]2[C@H](C)[C@@H]2/C=C/[C@@H](C)/C=C(\C)[C@H]2CC=C(C)[C@@H](CC)O2)O1 chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +DPHWIHRCQBQRSG-YQJVYQCJSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)c3ccccc3)C[C@H](O)[C@H]2O)CC=C1C chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +SEIZTXKBDDADHT-PMFOSTPSSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)C(C)(C)C)C[C@H](O)[C@H]2O)CC=C1C chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +FZJORBOXOJRXSQ-GKJPRJOJSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCO)C[C@](C)(O)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +RCXYHZKLBLKEDW-YTHDKKEFSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCO)C[C@@](O)(CC)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +BROURCSXGNTOBI-JGUNZJEKSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCO)C[C@@](O)(c3ccccc3)[C@H]2O)CC=C1C chembl_34 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +OMEBYRKXQTVRBV-OZKFQMFCSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCO)CC(=O)[C@H]2O)CC=C1C chembl_34 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +HGARNFAFVXWDSH-WAARYDSCSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCO)C/C(=N\O)[C@H]2O)CC=C1C chembl_34 7.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +RAWABBRUTWNKGE-LUDZEHKJSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)CC(=O)[C@H]2O)CC=C1C chembl_34 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +VRORRIDKKRDKCL-QCWPWVCBSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C/C(=N/O)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +IECPLLKZVYHTCS-HUUGZEDTSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)O)C/C(=N/O)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +VFCJPRUCQMLUKU-VQCHJVMRSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CCO)C[C@@H](O)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +PELIGLOADSCSLO-MTYLYCPDSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@@H](O)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +TYIXBSJXUFTELJ-CMOMQJFLSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@@H](O)[C@H]2O)CC=C1C chembl_34 6.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +XMSGEWORNITARB-HTMVYDOJSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSCC#N)[C@H]2SC1.[Na+] chembl_34 7.0 5.5 gram-positive +AFTBHVWIVMHTOS-GLFHCQSASA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C[S+]([O-])CC#N)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +MHNNKCWSSVTJEB-ZWNOBZJWSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]2SC1 chembl_34 6.0 5.0 gram-positive +KBMGPYJSGFBQNP-HTMVYDOJSA-M Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSCC#N)[C@H]3SC2)s1.[Na+] chembl_34 7.0 6.0 gram-positive +WVZLCENZLRVHLP-CAIBGXGRSA-M Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C[S+]([O-])CC#N)[C@H]3SC2)s1.[Na+] chembl_34 6.0 6.0 gram-positive +HSUTURCETNCYGG-ZWNOBZJWSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]3SC2)s1 chembl_34 6.0 5.0 gram-positive +NYRKYWVAFRZENZ-WYUVZMMLSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSCC#N)[C@H]2SC1.[Na+] chembl_34 6.0 6.0 gram-positive +NTCLFZIWDRGADJ-ASIDACILSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C[S+]([O-])CC#N)[C@H]2SC1.[Na+] chembl_34 6.0 6.0 gram-positive +DDALZNWVWXDUAZ-WYUVZMMLSA-M Cn1nnnc1NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]2SC1.[Na+] chembl_34 6.0 6.0 gram-positive +HJDORJKIDQPYTL-WYUVZMMLSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSCC(F)(F)F)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +AKBANQHNEQIDGQ-SWSATRMASA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C[S+]([O-])CC(F)(F)F)[C@H]2SC1.[Na+] chembl_34 6.0 6.0 gram-positive +RTTZGPYFDPCANI-WYUVZMMLSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +HQFMUDVPFSYSBS-WYUVZMMLSA-M Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSCC(F)(F)F)[C@H]3SC2)s1.[Na+] chembl_34 7.0 5.0 gram-positive +PADRLEDJCYDOOF-SFNLDDMUSA-M Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C[S+]([O-])CC(F)(F)F)[C@H]3SC2)s1.[Na+] chembl_34 6.0 6.0 gram-positive +GSBBIOMVBKQXLE-WYUVZMMLSA-M Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]3SC2)s1.[Na+] chembl_34 6.0 5.0 gram-positive +HLSJOWVNAZPBHH-JHQAJZDGSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSCC(F)(F)F)[C@H]2SC1.[Na+] chembl_34 7.0 6.0 gram-positive +UBGWZPBYQYQEEU-UWXRXNAZSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C[S+]([O-])CC(F)(F)F)[C@H]2SC1.[Na+] chembl_34 6.0 6.0 gram-positive +HYVISAZXDZVXOQ-JHQAJZDGSA-M Cn1nnnc1NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC(F)(F)F)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +HGXLJRWXCXSEJO-GMSGAONNSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(F)(F)F)[C@H]2SC1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ARCVBMPERJRMKB-CPIRLDNISA-N CNCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1 chembl_34 7.0 6.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ICBFOQQTUKGTTQ-QZLJUJNXSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNC(C)(C)C)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 6.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +KAXRXPAMDOAIAY-DBTGHZAVSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCc4ccccc4)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 6.0 5.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +DWSIEZPHSFCNAT-MQDUPKMGSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCO)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 7.5 6.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +IZDCJSIPHXBXBL-YFMIWBNJSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CO)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 7.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +DOXQYWGYTHSGIP-CBGDNZLLSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12)c1ccccc1 chembl_34 6.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FUEMTNKHHMXLGH-CBGDNZLLSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3C(F)(F)F)CS[C@H]12)c1ccccc1 chembl_34 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JNAMFRDUMIHUIX-DNVFCKCGSA-N CN(C)S(=O)(=O)c1ccc(CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2)cc1 chembl_34 4.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MDASUDYFVMPWLL-CBGDNZLLSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3C(=O)O)CS[C@H]12)c1ccccc1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HKSSEWUYUXFKBP-CBGDNZLLSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccc(C(=O)O)c3)CS[C@H]12)c1ccccc1 chembl_34 6.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +POYAVNGKSFHKPV-CBGDNZLLSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccc(C(=O)O)cc3)CS[C@H]12)c1ccccc1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LTOSEOZTFKALSI-MQUGBYHYSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CC3CCCCO3)CS[C@H]12)c1ccccc1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VTXRDRCRFUFNCX-JXXFODFXSA-N Cn1cccc1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 chembl_34 5.0 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MDZFEMKOIWBEJA-JXXFODFXSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccn3)CS[C@H]12)c1ccccc1 chembl_34 5.5 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ABSPRWFZWIOFRN-JXXFODFXSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12)c1ccccc1 chembl_34 6.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ALNSZKZHGDOXGU-CBGDNZLLSA-N Cc1ccncc1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BHKSPEHAVOCLOM-JXXFODFXSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cncc(C(=O)O)c3)CS[C@H]12)c1ccccc1 chembl_34 5.5 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HPRSEEGJURHEOQ-PBFPGSCMSA-N COC(=O)CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RVGDWNZLNFMZIL-HBUWYVDXSA-N CC(=O)OCCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FUBBGQLTSCSAON-PBFPGSCMSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SHXWZQJZEGNSPY-WAVIRMHNSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)NCc3ccccc3)C[C@H](O)[C@H]2O)CC=C1C chembl_34 6.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +PBSNZSGDECKPJL-KFIAZISRSA-N CCCCNC(=O)C[C@@H]1C[C@H](O)[C@@H](O)[C@H](/C=C/[C@H]2[C@H](C)[C@@H]2/C=C/[C@@H](C)/C=C(\C)[C@H]2CC=C(C)[C@@H](CC)O2)O1 chembl_34 6.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +OQQPPEBAUVHDFH-PDBUDAMMSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)NC3CCCCC3)C[C@H](O)[C@H]2O)CC=C1C chembl_34 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +QDIBLNRACKDSGU-LRPQTZHYSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)N3CCCC3)C[C@H](O)[C@H]2O)CC=C1C chembl_34 6.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +GBVRBJVEHYRGAK-DVIWETINSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)N3CCCCC3)C[C@H](O)[C@H]2O)CC=C1C chembl_34 6.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +MNBUKGGBUMCAEK-KGUYLFTDSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@H](OC=O)[C@H]2OC=O)CC=C1C chembl_34 5.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +ZSXAMAHMSVCLEM-IMYUWEKBSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C chembl_34 5.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +QAPNIFHTGHMKQF-VBKUXORMSA-N CCC(=O)O[C@H]1[C@H](/C=C/[C@H]2[C@H](C)[C@@H]2/C=C/[C@@H](C)/C=C(\C)[C@H]2CC=C(C)[C@@H](CC)O2)O[C@H](CC(=O)O)C[C@@H]1OC(=O)CC chembl_34 5.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +PAEFIPPGTVOUCE-HFFLUXSMSA-N CCCC(=O)O[C@H]1[C@H](/C=C/[C@H]2[C@H](C)[C@@H]2/C=C/[C@@H](C)/C=C(\C)[C@H]2CC=C(C)[C@@H](CC)O2)O[C@H](CC(=O)O)C[C@@H]1OC(=O)CCC chembl_34 5.0 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +MJUKJKYZMFWAAZ-XXZDBCCSSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@@H]3OC(=O)O[C@@H]23)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +SHBDPWKJUIKFFY-GUGOWWPZSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H](OC=O)[C@H]2OC=O)CC=C1C chembl_34 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +TXCPHXKOUGLIJC-CZTRJCMWSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +FOOQEQCQNJIDLA-RPMANSOKSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H](OC(=O)Nc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)CC=C1C chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +SJFWGBJZWCCNCP-OBUPSNCMSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H](OC(=O)Nc3ccc(Cl)cc3)[C@H]2OC(=O)Nc2ccc(Cl)cc2)CC=C1C chembl_34 4.0 [] [] [] fungi +ZFCHCAFZRKUEGM-MBZYXDLRSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)N3CCCC3)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +RRYMAQUWDLIUPV-BXKDBHETSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1 chembl_34 6.0 6.0 gram-positive +LDCRTTXIJACKKU-ONEGZZNKSA-N COC(=O)/C=C/C(=O)OC chembl_34 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +IEPRKVQEAMIZSS-AATRIKPKSA-N CCOC(=O)/C=C/C(=O)OCC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +DSTWFRCNXMNXTR-AATRIKPKSA-N CCCOC(=O)/C=C/C(=O)OCCC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +ZZQHBYBCVBOUSV-ARJAWSKDSA-N COC(=O)/C=C(\F)C(=O)OC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +YFHHDQFGPGNXRZ-ONEGZZNKSA-N COC(=O)/C=C(/Br)C(=O)OC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +YFHHDQFGPGNXRZ-ARJAWSKDSA-N COC(=O)/C=C(\Br)C(=O)OC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +UOQPHRJOTAQHPN-DMTCNVIQSA-N COC(=O)[C@@H](F)[C@@H](Br)C(=O)OC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +UOQPHRJOTAQHPN-QWWZWVQMSA-N COC(=O)[C@H](F)[C@@H](Br)C(=O)OC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +GGXJBZZXMDFAST-RITPCOANSA-N CCOC(=O)[C@@H](F)[C@@H](Br)C(=O)OCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +GGXJBZZXMDFAST-PHDIDXHHSA-N CCOC(=O)[C@H](F)[C@@H](Br)C(=O)OCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +HRAOPKGWPNDMLC-SFYZADRCSA-N CCCOC(=O)[C@@H](F)[C@@H](Br)C(=O)OCCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +HRAOPKGWPNDMLC-HTQZYQBOSA-N CCCOC(=O)[C@H](F)[C@@H](Br)C(=O)OCCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +IZSTVBJXFOHARS-ZJUUUORDSA-N CCCCOC(=O)[C@@H](F)[C@@H](Br)C(=O)OCCCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +IZSTVBJXFOHARS-NXEZZACHSA-N CCCCOC(=O)[C@H](F)[C@@H](Br)C(=O)OCCCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +LBJGDHOVYGUFSH-UHFFFAOYSA-N COC(=O)CC(F)C(Br)C(=O)OC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +XQBOXCHKENCESQ-UHFFFAOYSA-N COC(=O)C(Br)C(Br)C(=O)OC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +OPGSFDUODIJJGF-JBUZINEHSA-N CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1 chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +FVRNECCDPZOMIW-UHFFFAOYSA-N Nc1nc(N)c2cc(SC3CCCCC3)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FEGZRGCPFSFXKD-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c(S(=O)(=O)Cc3ccc(Cl)cc3)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GBFDSSSTYYRBTL-UHFFFAOYSA-N Nc1nc(N)c2cc([S+]([O-])Cc3ccc(Cl)cc3)ccc2n1 chembl_34 5.0 gram-positive +INNLLOVXPZWYDT-UHFFFAOYSA-N CC(Sc1ccc2nc(N)nc(N)c2c1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RIIVNXDZGURJGW-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc2n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LMXPIDHKKSVTCS-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2n1 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FUICDFCZNKWTSO-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)c3ccccc3-c3ccccc3)ccc2n1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ASZBQYJPVHEQKI-UHFFFAOYSA-N Nc1nc(N)c2cc([S+]([O-])c3c(F)c(F)cc(F)c3F)ccc2n1 chembl_34 6.0 5.0 gram-positive +HYUHULQWRJQJTF-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c([S+]([O-])c3ccccc3Cl)ccc2n1 chembl_34 6.0 gram-positive +IFWJIECPWZIVHB-UHFFFAOYSA-N Nc1nc(N)c2cc([S+]([O-])c3ccccc3-c3ccccc3)ccc2n1 chembl_34 5.5 5.0 gram-positive +WARFPZXBVMFRRW-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c(S(=O)(=O)c3ccc(F)cc3)ccc2n1 chembl_34 6.0 5.0 [] [] [] gram-positive +FQPCGSYKAFBZTI-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)ccc2n1 chembl_34 6.0 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LUJGCEPJHUUVSI-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c(S(=O)(=O)c3ccccc3)ccc2n1 chembl_34 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NCFUSMOQOSUOMV-UHFFFAOYSA-N COc1cccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3c2)c1 chembl_34 6.0 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LAKZTEXHSZJXLM-UHFFFAOYSA-N COc1ccc(S(=O)(=O)c2ccc3nc(N)nc(N)c3c2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GBVQWZXJDIIUCC-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1 chembl_34 5.0 [] [] [] gram-positive +JUXNXVNTBUWZJH-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)c3cccc(-c4ccccc4)c3)ccc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MUFWSGKKAUISOI-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c([S+]([O-])c3ccc(F)cc3)ccc2n1 chembl_34 6.0 6.0 gram-positive +OEYPRWOXCKZCOS-UHFFFAOYSA-N Nc1nc(N)c2cc([S+]([O-])c3ccc(Br)cc3)ccc2n1 chembl_34 6.0 gram-negative +MKGRILAVIVZNIA-UHFFFAOYSA-N Nc1nc(N)c2cc([S+]([O-])c3ccc(Cl)cc3)ccc2n1 chembl_34 5.5 gram-negative +CCNKIMXJAISSKA-UHFFFAOYSA-N Nc1nc(N)c2cc([S+]([O-])c3ccccc3)ccc2n1 chembl_34 5.5 5.0 gram-negative +FOQQLZQXVCWZNW-UHFFFAOYSA-N Nc1nc(N)c2cc(S(=O)(=O)c3ccc(Br)cc3)ccc2n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QSWGIUCUSOBPPC-UHFFFAOYSA-N Nc1nc(N)c2cc([S+]([O-])c3ccc4ccccc4c3)ccc2n1 chembl_34 6.0 gram-negative +ZZQHBYBCVBOUSV-ONEGZZNKSA-N COC(=O)/C=C(/F)C(=O)OC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +VHILMKFSCRWWIJ-UHFFFAOYSA-N COC(=O)C#CC(=O)OC chembl_34 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +BXTYDNLOFHBZFS-UHFFFAOYSA-N COC(=O)C(Br)CF chembl_34 4.5 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +LDCRTTXIJACKKU-ARJAWSKDSA-N COC(=O)/C=C\C(=O)OC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +IEPRKVQEAMIZSS-WAYWQWQTSA-N CCOC(=O)/C=C\C(=O)OCC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +DSTWFRCNXMNXTR-WAYWQWQTSA-N CCCOC(=O)/C=C\C(=O)OCCC chembl_34 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +JBSLOWBPDRZSMB-FPLPWBNLSA-N CCCCOC(=O)/C=C\C(=O)OCCCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +JBSLOWBPDRZSMB-BQYQJAHWSA-N CCCCOC(=O)/C=C/C(=O)OCCCC chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +NFCMRHDORQSGIS-KTKRTIGZSA-N CCCCCOC(=O)/C=C\C(=O)OCCCCC chembl_34 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +NFCMRHDORQSGIS-MDZDMXLPSA-N CCCCCOC(=O)/C=C/C(=O)OCCCCC chembl_34 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +VIYLRJBDJNXGJD-NEPJUHHUSA-N CCCCCOC(=O)[C@@H](F)[C@@H](Br)C(=O)OCCCCC chembl_34 5.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +VIYLRJBDJNXGJD-VXGBXAGGSA-N CCCCCOC(=O)[C@H](F)[C@@H](Br)C(=O)OCCCCC chembl_34 4.5 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] fungi +ODKXHIOVJUSHFW-UHFFFAOYSA-N S=C1SSCCN1CCCCC1CCCCC1 chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] fungi +SPYWZNLDUIWAPO-UHFFFAOYSA-N CN(C)C(=S)SSc1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SPDGPZLRGFIWLW-UHFFFAOYSA-N CCSSC(=S)N1CCOCC1 chembl_34 5.0 [] [] [] fungi +JGDOQCKGDQWSEL-UHFFFAOYSA-N S=C(SSc1ccccc1)N1CCOCC1 chembl_34 4.0 [] [] [] fungi +OYQVHINZKVLOAW-UHFFFAOYSA-N Cc1ccc(SSC(=S)N2CCOCC2)cc1 chembl_34 4.0 [] [] [] fungi +KKVYOWPPMNSLCP-UHFFFAOYSA-N S=C(SSC(=S)N1CCOCC1)N1CCOCC1 chembl_34 4.0 [] [] [] fungi +XQFIVRPPAAFGRS-UHFFFAOYSA-M Cc1ccc(SSCCCCS(=O)[O-])cc1.[Na+] chembl_34 5.0 fungi +GRWLRHBLOQCHRS-UHFFFAOYSA-M COc1ccc(CSSCCCCS(=O)[O-])cc1.[Na+] chembl_34 5.0 fungi +MBCVEDDSSFLEQP-UHFFFAOYSA-N COc1ccc(C(=S)SSc2ccc(C)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ICXFFIKUKUKGMG-UHFFFAOYSA-N Cc1ccc(SSCC(=O)O)cc1 chembl_34 5.0 [] [] [] fungi +PCXYNRUGJDXUDT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c3c(ccc21)OCO3 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YAIVGZVXYKQOHH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc3c(c21)OCO3 chembl_34 5.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OTSLEKLTZLRQOY-HQJQHLMTSA-N C[C@H](c1c[nH]c2ccccc12)[C@@H]1SC(N)=NC1=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LNAVOACFLBACSL-PELKAZGASA-N CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)S1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DQODGGMQQPACDI-RNCFNFMXSA-N CCNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)S1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SGOSNEYALCJNPF-SSBMMSTPSA-N C/N=C1/S[C@@H]([C@H](C)c2c[nH]c3ccccc23)C(=O)N1C chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NSVOZCAFYSKQGF-UHFFFAOYSA-N NC1=NC(=O)C(Cc2c[nH]c3ccccc23)S1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +MGWRCTNSQXXMNF-UHFFFAOYSA-N CNC1=NC(=O)C(Cc2c[nH]c3ccccc23)S1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GGLZJDHKYZZWPG-RNCFNFMXSA-N C[C@H](c1c[nH]c2ccccc12)[C@@H]1SC(N(C)C)=NC1=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RGZBGNYUUVQVLJ-RNCFNFMXSA-N C[C@H](c1c[nH]c2ccccc12)[C@@H]1SC(NCCO)=NC1=O chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GNTVWGDQPXCYBV-PRHODGIISA-N CNC1=NC(=O)[C@@H]([C@H](C)c2c[nH]c3ccccc23)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FSAFQWKCRDKTMC-VQIPAFELSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OYDKXYDHRFNUTK-WMEFCINUSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(C)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +FFQGLHRHPNTYDQ-OOPYEFRCSA-N CCc1ccc(N2CCN(CC(=O)N/N=C/c3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6)CC2)cc1 chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CWRDZTRNVWLRDV-OZQATPLFSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(C(C)C)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QXKBMAQOHBGXQT-PMVSDQMESA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(C(C)(C)C)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BZAREVPOPIKYGF-LYUDJPJCSA-N COc1ccc(N2CCN(CC(=O)N/N=C/c3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6)CC2)cc1 chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YETKKFJIBSFVBC-TYGZDDNMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(Oc7ccccc7)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ONRSAQWBULQODI-XOLZQWGXSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 5.0 gram-positive +UCDYBOARAUAMPH-VJPUWDPUSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(C(F)(F)F)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OIWWWKURGVEDOV-JQERTPCMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(F)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZRKXDJVIRCCIJT-JQERTPCMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(Cl)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GSIQJQHUVDEKNQ-JQERTPCMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(Br)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BQHXUUFUEUFBDI-RQRWJEBJSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(C#N)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 5.0 gram-positive +BKZJGWPAHBWMDT-DNUFYHDGSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(NC(C)=O)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YXPQOARZHNIVPL-ZKFINDEVSA-N CC1(C)N=C(c2ccccc2)C(=O)N1[C@@H]1C(=O)N2[C@@H]1[S@+]([O-])C(C)(C)[C@@H]2C(=O)O chembl_34 6.0 gram-positive +CQARFCJJUFNCML-SVXOBVPMSA-N CC1(C)NC(c2ccccc2)C(=O)N1[C@@H]1C(=O)N2[C@@H]1[S@+]([O-])C(C)(C)[C@@H]2C(=O)O chembl_34 7.0 6.0 gram-positive +CQARFCJJUFNCML-XLHWJVPTSA-N CC1(C)NC(c2ccccc2)C(=O)N1[C@@H]1C(=O)N2[C@@H]1[S@@+]([O-])C(C)(C)[C@@H]2C(=O)O chembl_34 6.0 5.0 gram-positive +DXVUYOAEDJXBPY-NFFDBFGFSA-N CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O chembl_34 8.0 7.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SLWPUCZWFSFDFN-UHFFFAOYSA-N Cl.NCCCNCCCNC(CC1CCCCC1)CC1CCCCC1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VPNPJRLRCYKWPC-UHFFFAOYSA-N Cl.NCCCNCCCNC(CCC1CCCCC1)CCC1CCCCC1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +TZODTUXHQWNDRM-UHFFFAOYSA-N Cl.NCCCNCCCNC(CCCC1CCCCC1)CCCC1CCCCC1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DYWOLJHZULHOKW-UHFFFAOYSA-N Cl.NCCCNCCCNC(CCCCC1CCCCC1)CCCCC1CCCCC1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PQMOLPWIMIYTNG-UHFFFAOYSA-N Cl.NCCNCCNC(CCC1CCCCC1)CCC1CCCCC1 chembl_34 5.0 5.0 [] [] [] gram-positive +PYAYPOYEIAIDHD-UHFFFAOYSA-N Cl.NCCNCCNCCNC(CCC1CCCCC1)CCC1CCCCC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BGHPYMZYKNWOIV-UHFFFAOYSA-N Cl.NCCNCCNCCNC(CCCC1CCCCC1)CCCC1CCCCC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MQXOBCLDKAINKM-UHFFFAOYSA-N CN(CCCNCCCN)C(CCC1CCCCC1)CCC1CCCCC1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GAOIZJITVNZOSH-UHFFFAOYSA-N Cl.NCCCNCCCNC(CCCC1CC=CCC1)CCCC1CC=CCC1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +APYSOTHLVLPCEQ-UHFFFAOYSA-N CC(C)C1CCC(CCC(CCC2CCC(C(C)C)CC2)NCCCNCCCN)CC1.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BZOLDSVYXCTMDO-UHFFFAOYSA-N Cl.NCCCNCCCNC(CCC1CCCC1)CCC1CCCC1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YUHRZRFUTJYKKE-UHFFFAOYSA-N Cl.NCCCNCCCNC(CCCC1CC2CCC1C2)CCC1CC2CCC1C2 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +AXXFZMIANKDUKX-UHFFFAOYSA-N Cc1ccc(CCC(CCc2ccc(C)cc2)NCCCNCCCN)cc1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IOOZNIYUFCEACX-UHFFFAOYSA-N CC(C)c1ccc(CCC(CCc2ccc(C(C)C)cc2)NCCCNCCCN)cc1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HHGNRLHZGUTAAM-UHFFFAOYSA-N CC(C)c1ccc(CCCC(CCCc2ccc(C(C)C)cc2)NCCCNCCCN)cc1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WWCLBMTUKLYDMJ-UHFFFAOYSA-N CC(C)c1ccc(CCC(CCc2ccc(C(C)C)cc2)NCCNCCNCCN)cc1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NNSVQXVMBPJYNT-UHFFFAOYSA-N CC(C)c1ccc(CCCC(CCCc2ccc(C(C)C)cc2)NCCNCCNCCN)cc1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JYLCJJLGZXGEBI-UHFFFAOYSA-N CC(C)(C)c1ccc(CCC(CCc2ccc(C(C)(C)C)cc2)NCCCNCCCN)cc1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MXQFBHUVUIQACT-UHFFFAOYSA-N CC(C)(C)c1ccc(CCCC(CCCc2ccc(C(C)(C)C)cc2)NCCCNCCCN)cc1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KLCBVIAOGBNHFC-UHFFFAOYSA-N CC(C)(C)c1ccc(CCCC(CCCc2ccc(C(C)(C)C)cc2)NCCNCCNCCN)cc1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VXQPWJJLDXLDSU-UHFFFAOYSA-N CC(C)(C)c1ccc(CCCC(CCCc2ccc(C(C)(C)C)cc2)NCCCNCCCNCCCN)cc1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MOCLULDCRJDOQJ-UHFFFAOYSA-N Cc1ccc(C(C)(C)C)cc1CCCC(CCCc1cc(C(C)(C)C)ccc1C)NCCNCCNCCN.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QBXOAEQHKJGMHX-UHFFFAOYSA-N Cc1ccc(C(C)(C)C)cc1CCCC(CCCc1cc(C(C)(C)C)ccc1C)NCCCNCCCNCCCN.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ONXCPQSRVCQJLI-UHFFFAOYSA-N Cl.NCCCNCCCNC(CCc1ccc2ccccc2c1)CCc1ccc2ccccc2c1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IMUYLTKTYYSHBE-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCNCCN.Cl chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +UJCCTCWLRUAEPC-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCCNCCCN.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FHJWKCIACKHZFZ-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCNCCNCCN.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +WVHPUXREJAPUGQ-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCNCCNCCCN.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NCGRKPKZKQKBGT-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCNCCCNCCN.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NNGFMJNVKYHZEJ-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCCNCCNCCCN.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +TYXKOLAYBFXRTH-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCCN1CCN(CCCN)CC1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +TXRWYXPEDUAWDS-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCCNCCCNCCCN.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VJMWIBKORUESNE-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCN(CCN)CCN.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +CJUYXQABENEBFA-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1CCC(CCC1C2CCC(C2)C1(C)C)NCCCN(CCCN)CCCN.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FYMXSLJFZTWOTK-UHFFFAOYSA-N Cl.NCCCNCC(O)CNC(CCC1CCCCC1)CCC1CCCCC1 chembl_34 5.0 5.0 [] [] [] gram-positive +ZAVXDHBSJFUOQZ-PIGZYNQJSA-N CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CC[C@@H]21 chembl_34 5.0 5.0 ['Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XBNPLTGBYPVPLZ-NEJHNUGDSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(O)c3ccccc3)[C@H]2CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PTLILCRCEWAQGA-UHFFFAOYSA-N Cn1c(C=O)cnc1[N+](=O)[O-] chembl_34 4.5 5.0 4.5 5.0 gram-negative +BQTWOZOPNUFRHG-UHFFFAOYSA-N COC(=O)c1cnc([N+](=O)[O-])n1C chembl_34 4.0 4.0 gram-positive +CYCZTKORVZMFEY-UHFFFAOYSA-N CC(=O)c1cnc([N+](=O)[O-])n1C chembl_34 4.5 4.0 4.0 4.0 gram-positive +AZNVLHCQKMJOEG-YWEYNIOJSA-N Cn1c(/C=[N+](/C)[O-])cnc1[N+](=O)[O-] chembl_34 4.0 5.0 4.0 gram-negative +NZPWAZZKZMQLTL-UHFFFAOYSA-N C=Cc1cnc([N+](=O)[O-])n1C chembl_34 5.0 5.0 4.0 5.0 gram-positive +FNWHLSBILGQQPG-NSCUHMNNSA-N Cn1c(/C=C/C=O)cnc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 4.0 fungi +HCPVYAGIRFNOIH-STMOGGTPSA-N Cn1c(/C=C/C=[N+](/C)[O-])cnc1[N+](=O)[O-] chembl_34 5.0 5.0 4.0 gram-positive +IOALFYAJCVAMHB-ONEGZZNKSA-N CC(=O)/C=C/c1cnc([N+](=O)[O-])n1C chembl_34 4.0 4.0 4.0 5.0 acid-fast +VGWCHPMDTJPNML-MDFVMQOBSA-N CC(/C=C/c1cnc([N+](=O)[O-])n1C)=[N+](\C)[O-] chembl_34 4.0 4.0 gram-positive +MGUOANAPQHUDLM-HEPHUNMXSA-N CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\NC(N)=S chembl_34 5.0 5.0 gram-positive +QRYPZQHQHIFVRL-DOQHAEMYSA-N CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\N(C)C chembl_34 4.5 4.0 5.0 acid-fast +OUGVSGBLLKXVBW-YQTAKPNYSA-N CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\N1CCCC(O)C1 chembl_34 5.0 4.0 4.0 4.0 gram-positive +VFWKCSDMGYBZMO-ZUSRRZINSA-N Br.CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\NC1=NCCN1 chembl_34 4.5 4.0 gram-positive +VEVYJTZMKLBZCY-FHBNFOJPSA-N CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\N1CCN(CCO)CC1 chembl_34 4.0 4.0 4.0 gram-positive +RDTIJPHREFZQMF-UHFFFAOYSA-N Cn1c(C(O)C[N+](=O)[O-])cnc1[N+](=O)[O-] chembl_34 5.0 4.0 4.0 5.0 gram-positive +CRTLTVCCPVCIJI-UHFFFAOYSA-N CC(C(O)c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-] chembl_34 4.0 4.0 5.0 4.0 fungi +BQZGNXOKRAHDDW-UHFFFAOYSA-N CCCCC(C(O)c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-] chembl_34 4.0 4.0 4.0 4.0 fungi +HWTPQTZUBBIGCC-NSCUHMNNSA-N Cn1c(/C=C/[N+](=O)[O-])cnc1[N+](=O)[O-] chembl_34 5.0 5.0 5.5 5.0 fungi +CWBRWTIMTXTANR-HWKANZROSA-N C/C(=C\c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-] chembl_34 5.0 5.0 5.0 5.0 fungi +VNDAPXAHSWGLCJ-SOFGYWHQSA-N CCCC/C(=C\c1cnc([N+](=O)[O-])n1C)[N+](=O)[O-] chembl_34 5.5 4.0 5.5 6.0 acid-fast +XHMLVNPDPRCCME-UHFFFAOYSA-N Cc1cnc([N+](=O)[O-])n1CCOS(C)(=O)=O chembl_34 4.0 4.0 gram-positive +ITSAHJLUNKVSMX-UHFFFAOYSA-N Cc1cc(-c2cnc([N+](=O)[O-])n2C)n(CCO)n1 chembl_34 4.0 4.0 gram-positive +GAYIHFGURSNEHK-SNAWJCMRSA-N CCOC(=O)/C=C/c1cnc([N+](=O)[O-])n1C chembl_34 4.0 4.0 4.0 4.0 fungi +MQXDTGGRMOLAPU-UHFFFAOYSA-N CC(=O)OCCn1c([N+](=O)[O-])cnc1C chembl_34 6.0 gram-positive +RWHTVHBQIGVAAR-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSC(=S)N(C)C chembl_34 6.0 gram-positive +PQFLHIPUSXXPPJ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)N(C)C chembl_34 6.0 gram-positive +ZOHNJAQYCPKISP-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN=[N+]=[N-] chembl_34 6.0 gram-positive +XTYVUGPWGWDLPY-UHFFFAOYSA-M Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)[O-].[Na+] chembl_34 6.0 gram-positive +QNSODODCRAJNSK-UHFFFAOYSA-N CC(=O)NCCn1c([N+](=O)[O-])cnc1C chembl_34 6.0 gram-positive +QXXPECBRIVOUSW-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCSc1ccc(Cl)cc1 chembl_34 5.0 gram-positive +JXFBZPXSDXNOPS-UHFFFAOYSA-N Cl.c1ccc(N2CCN(Cc3ccc4nc5ccc(CN6CCN(c7ccccn7)CC6)cc5nc4c3)CC2)nc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DXWFIGGWNXGTGL-UHFFFAOYSA-N CCCCCCN(CCCCCC)Cc1ccc2nc3ccc(CN(CCCCCC)CCCCCC)cc3nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XXALCDOIXBPAIK-UHFFFAOYSA-N CCCCCCCN(CCCCCCC)Cc1ccc2nc3ccc(CN(CCCCCCC)CCCCCCC)cc3nc2c1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DYEREWOQNYEXIB-UHFFFAOYSA-N CCCCCN(CCCCC)Cc1ccc2nc3ccc(CN(CCCCC)CCCCC)cc3nc2c1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +HDYLKAJGYXSTOU-UHFFFAOYSA-N CCCCCCCCN(CCCCCCCC)Cc1ccc2nc3ccc(CN(CCCCCCCC)CCCCCCCC)cc3nc2c1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MZBSORTVVGDWJE-UHFFFAOYSA-N CN1CCN(Cc2ccc3nc4ccc(CN5CCN(C)CC5)cc4nc3c2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MACHGIYZBMWUME-UHFFFAOYSA-N c1cc2nc3ccc(CN4CCCCC4)cc3nc2cc1CN1CCCCC1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZAQATAHVYNLLPT-UHFFFAOYSA-N CCN(CC)Cc1ccc2nc3ccc(CN(CC)CC)cc3nc2c1.Cl chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WBPLXRVVCYPVIF-UHFFFAOYSA-N CC1CN(Cc2ccc3nc4ccc(CN5CC(C)NC(C)C5)cc4nc3c2)CC(C)N1.Cl chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NGTHMZCPJDERGT-UHFFFAOYSA-N Cl.c1ccc(CN2CCN(Cc3ccc4nc5ccc(CN6CCN(Cc7ccccc7)CC6)cc5nc4c3)CC2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VCULJVIKPACOFC-UHFFFAOYSA-N CCCCN(CCCC)Cc1ccc2nc3ccc(CN(CCCC)CCCC)cc3nc2c1.Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LTVSXUPOJMDLJM-UAWWFITHSA-N Cc1cnc(/N=C/C=C/c2cnc([N+](=O)[O-])n2C)n1C chembl_34 5.0 gram-positive +QAFCMYGJJUSFQW-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)OCCn2c(C)cnc2[N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +ANWAOTYMMZEURB-ONEGZZNKSA-N COC(=O)/C=C/c1cnc([N+](=O)[O-])n1C chembl_34 4.0 4.0 4.0 fungi +REPHFHCIRXDMNY-IUODEOHRSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cccc3)[C@H]2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZPVCGIWKZSZWMJ-ADUXMDLGSA-N C/C(=N\NC(=O)c1ccccc1O)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.Cl chembl_34 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +OYTSRXYPXWFVEY-UHFFFAOYSA-N CC(=O)c1ccc2c(c1)[n+]([O-])c(C)c(C(N)=O)[n+]2[O-] chembl_34 7.0 6.0 gram-positive +XDZQTSWCWPWNHU-UHFFFAOYSA-N CC(=O)c1ccc2c(c1)[n+]([O-])c(C(N)=O)c(C)[n+]2[O-] chembl_34 6.0 7.0 gram-negative +YAUDXVRLVXNAPC-BXUZGUMPSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cccc3)[C@H]2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HMSAYTVJCWFHAW-IUODEOHRSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cccc4)[C@H]3SC2)s1 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CIJVZONTRGMVIG-CZUORRHYSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cccc3C=O)[C@H]2SC1 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VSPZZAXXJVMZLZ-IUODEOHRSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cccc3C=O)[C@H]2SC1 chembl_34 6.0 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YNXRMKXCVTXDLA-CZUORRHYSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cccc4C=O)[C@H]3SC2)s1 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IXIXPUJBMQNTET-ZYFOBHMOSA-N CCOC(=O)C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)n1cccc1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YIUNUZNTEHNFGG-RHSMWYFYSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ccc4ccccc43)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XJDUEJOWOMCEMN-CRAIPNDOSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ccc4ccccc43)[C@H]2SC1 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DXADWKFUUBKQFC-VQIMIIECSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4ccc5ccccc54)[C@H]3SC2)s1 chembl_34 7.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZUKXHHUJHDEOOA-VABKMULXSA-N CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KXAZPFQRSFEFBJ-KCHLEUMXSA-N CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c(-c2ccccc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KEJOVPPWQJEUNE-AWCRTANDSA-N Cc1ccc(-c2nc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WVJDGSCKHWFDPH-AWCRTANDSA-N COc1ccc(-c2nc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KUMUNNOODDKTKF-CHQNGUEUSA-N CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PLWLELSPPDURGO-AFEGWXKPSA-N CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WHOJDYSURQMYDC-VABKMULXSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(OC)cc2)n1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OC(C)(C)C chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +FBUSCXCYISHMGB-SDHOMARFSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OC(C)(C)C chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JGJMVSWHEUWPBO-KCHLEUMXSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OC(C)(C)C chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +DTIIWHMCXGNGRT-SDHOMARFSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c(-c2ccccc2)n1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KFJJFBSRHPDIIB-GSDHBNRESA-N Cc1ccc(-c2nc(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +QTMXMSUFWLQRSG-GSDHBNRESA-N COc1ccc(-c2nc(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +HYDDSNKYFQOEGN-KCHLEUMXSA-N CC(C)(C)c1ccc(-c2nc(C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MOZFXUOIIQPODM-CHQNGUEUSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KNRHTFQATQXTTM-UFYCRDLUSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(OC)cc2)n1)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JZTZQSMTXHFFNI-FKBYEOEOSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WKAFVWQVHOLYPP-SDHOMARFSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +QYIJBBKHROJHRM-UHFFFAOYSA-M CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1ccc(Br)cc1-2.[O-][Cl+3]([O-])([O-])[O-] chembl_34 6.0 5.0 gram-positive +CLBXJYJORXWRKU-UHFFFAOYSA-M CCN(CC)[c+]1sc2c(s1)C(c1ccc(OC)cc1)Oc1ccc(Br)cc1-2.[O-][Cl+3]([O-])([O-])[O-] chembl_34 5.0 4.0 gram-positive +HMXXVZGHHMNXRQ-UHFFFAOYSA-M CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1c(I)cc(I)cc1-2.[O-][Cl+3]([O-])([O-])[O-] chembl_34 6.0 5.0 gram-positive +DKKOSXUVNQUCHC-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1ccc(Br)cc1-2.F[B-](F)(F)F chembl_34 6.0 5.0 gram-positive +SUXQHLCZTSXZPG-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(OC)cc1)Oc1ccc(Br)cc1-2.F[B-](F)(F)F chembl_34 6.0 4.0 gram-positive +DQSCADQGRXDMSP-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1c(I)cc(I)cc1-2.F[B-](F)(F)F chembl_34 6.0 5.0 gram-positive +NLBLTXOUUGKGHL-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1c(Br)cc(Br)cc1-2.F[B-](F)(F)F chembl_34 6.0 5.0 gram-positive +REPPVRFURVETBW-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1ccccc1-2.F[B-](F)(F)F chembl_34 5.5 4.0 gram-positive +YFVHCQVJMHLXMD-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc4ccccc4c3)cc(-c3ncccn3)c2[nH]1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +YZLZXCLGTRJOKZ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(CN4CCOCC4)nc3)cc(-c3ncccc3F)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +AYHXWVPMDOZDDS-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(CN(C)C)nc3)cc(-c3ncccn3)c2[nH]1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AWMVEUSHEKMMCW-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(N)nc3)cc(-c3ncccn3)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +OGVKFHAEUUNZNJ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(C(N)=O)nc3)cc(-c3ncccn3)c2[nH]1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XVUMRTMWRZDOQL-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc[n+]([O-])c3)cc(-c3ncccc3F)c2[nH]1 chembl_34 6.0 gram-positive +DCQDWORRDTVBGL-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ncccc3F)c2[nH]1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +SFMLXIYIPYHQDI-SJKOYZFVSA-N C[C@@H](N1CCn2nncc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HWBJJSXJLLWTKY-FZKQIMNGSA-N Cc1nnn2c1CN([C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F)CC2 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JDIKEITZRYIOJW-ZUOKHONESA-N C[C@@H](N1CCn2nnc(C(=O)N(C)C)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DLEZOOPGGRZBPK-WAIKUNEKSA-N C[C@@H](N1CCn2nnc(-c3ccccc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +UMDNSQOODHSNFS-IVZQSRNASA-N C[C@@H](N1CCn2nnc(-c3cccnc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +FBGIVHSAAHFVEL-IVZQSRNASA-N C[C@@H](N1CCn2nnc(-c3ccncc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AJFAUVPTHUVSRC-SPLOXXLWSA-N C[C@@H](N1CCn2nnc(-c3cncnc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +NESPFADLDFYNFA-IQMFZBJNSA-N C[C@@H](N1CCn2nnc(-c3ccc(C#N)nc3)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 fungi +BKQMJAQDNXATDF-KZULUSFZSA-N C[C@@H](N1CCn2cc(C(F)(F)F)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +BYSOBSZDGOYDED-SPLOXXLWSA-N CCOC(=O)c1cn2c(n1)CN([C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F)CC2 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PYPYLSFTGNVKHP-IVZQSRNASA-N C[C@@H](N1CCn2cc(C(C)(C)C)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +IUBPVGFKFHGPCB-CRICUBBOSA-N COc1ccc(-c2cn3c(n2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +GMAYECNKBMXRFV-VOIUYBSRSA-N C[C@@H](N1CCn2cc(-c3ccc(F)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WLWPPKSLVGUSSS-VOIUYBSRSA-N C[C@@H](N1CCn2cc(-c3ccc(C(F)(F)F)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +ABYCZBFUFMVKGV-OYLFLEFRSA-N C[C@@H](N1CCn2cc(-c3ccc(F)cc3F)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SJKKPFZUUSNDQW-IQGLISFBSA-N Cc1ccc(-c2cn3c(n2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +BHMINWRDTDYZCW-CRICUBBOSA-N COc1cccc(-c2cn3c(n2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +NDNAZGVIHVVWBG-VOIUYBSRSA-N C[C@@H](N1CCn2cc(-c3cccc(F)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZEFNKLMBOKZCON-VOIUYBSRSA-N C[C@@H](N1CCn2cc(-c3cccc(C(F)(F)F)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +HRCFHTIERLILCO-MZNJEOGPSA-N C[C@@H](N1CCn2cc(-c3ccccc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +HHLQPEFRDAGHNS-SJKOYZFVSA-N C[C@@H](N1CCn2ncnc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +PPHQUTIMALECML-PIGZYNQJSA-N C[C@@H](N1CCn2nc(C(F)(F)F)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +MAQNKSHVATYIEZ-WAIKUNEKSA-N C[C@@H](N1CCn2nc(-c3ccccc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +DRRBUMWCIXGPTN-VOIUYBSRSA-N C[C@@H](N1CCn2nc(-c3ccc(C#N)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +DDOQCZLEFUBZOA-MZNJEOGPSA-N Cc1cccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +FIUBJZUBOONFPP-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3ccc(Br)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +UOMSLKBXUGUFSB-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3ccc(F)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JTQSLWZRIDMDFC-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3ccc(Cl)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +UQIPVRJHDUPFOC-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3cccc(Cl)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +NYYUCPPHOYSGBW-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3cccc(Br)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +SYDKFMVMWQKNKR-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3cccc(C(F)(F)F)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +NUGXXAXHUGQPCT-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3ccc(C(F)(F)F)cc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +MNQIKPYYBJEBHE-QKFKETGDSA-N C[C@@H](N1CCn2nc(-c3ccc(F)cc3F)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DQGKTVIKYWTSSO-WXTAPIANSA-N CC(C)c1cccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YSXQIBOGSVQIMH-MZNJEOGPSA-N Cc1ccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +LEQISVXKBKJTIH-VOIUYBSRSA-N COc1ccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +COWVRDORMLXVCX-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3cccc(F)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UIYYNMZZTOLCRI-VOIUYBSRSA-N C[C@@H](N1CCn2nc(-c3cccc(C#N)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +BLAOEJUUJCKOGM-VOIUYBSRSA-N COc1cccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GIJJDAXCLFUEOW-WXTAPIANSA-N CC(C)c1ccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HKJIRBQDXUPUPS-SPLOXXLWSA-N C[C@@H](N1CCn2nc(-c3cccs3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +KSEVMJFZPQZZRC-SPLOXXLWSA-N C[C@@H](N1CCn2nc(-c3ccco3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +MULGVSPMGJCUIX-SPLOXXLWSA-N C[C@@H](N1CCn2nc(-c3ccsc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +DJKABEDAILJPHT-PIGZYNQJSA-N C[C@@H](N1CCn2nc(Br)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +OMCLIKIJRCBKCS-IVZQSRNASA-N C[C@@H](N1CCn2nc(-c3ccncc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +LIKKYJPYSDRSRR-IVZQSRNASA-N C[C@@H](N1CCn2nc(-c3cccnc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +RSBWMGDFVWBVRD-SPLOXXLWSA-N C[C@@H](N1CCn2nc(-c3cncnc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +AKUXPYNOBIUMJD-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3ccc(C#N)nc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 fungi +KZZCPWYDWPCTJX-JLCFBVMHSA-N C[C@@H](N1CCn2nc(-c3ccc(F)nc3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +OSXWBWBNDXORLW-JLCFBVMHSA-N C[C@@H](N1CCn2nc(-c3cncc(F)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +NXRPTRQGFASMPK-IQMFZBJNSA-N C[C@@H](N1CCn2nc(-c3cncc(C#N)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +FWEAPTRZNHGPSC-IQMFZBJNSA-N COc1ccc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +RMOMAIUSEUKASO-JLCFBVMHSA-N Cc1ncc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +FTOUMAZLAXVHET-JLCFBVMHSA-N COc1ncc(-c2nc3n(n2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +QRPBMIVCNRRRGP-ADLMAVQZSA-N C[C@@H](N1CCc2nc(Br)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +OILHXMZZRMSTSK-VOIUYBSRSA-N C[C@@H](N1CCc2nc(-c3ccccc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +CZCIRBUVHZEMQP-OYLFLEFRSA-N C[C@@H](N1CCc2nc(-c3ccc(Cl)cc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +VWMWQLLSZVYPKC-OYLFLEFRSA-N C[C@@H](N1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +YUFDZPYLDLNSMN-PUAOIOHZSA-N COc1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GHAACXXRHNSMRT-CRICUBBOSA-N Cc1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KFMPMVPYXQMNGP-OYLFLEFRSA-N C[C@@H](N1CCc2nc(-c3ccc(F)cc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NJTMKVPGCRYNNL-OYLFLEFRSA-N C[C@@H](N1CCc2nc(-c3ccc(Br)cc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +FAHHQUTXDREWOP-DNOBIOAJSA-N CC(C)c1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VMODJGDIVSQRMZ-OYLFLEFRSA-N C[C@@H](N1CCc2nc(-c3cccc(Cl)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +JUCIHKBOAFJFPH-OYLFLEFRSA-N C[C@@H](N1CCc2nc(-c3cccc(F)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RWDIHZCPDPTOPX-CRICUBBOSA-N Cc1cccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SJGIAKRFGACQAI-OYLFLEFRSA-N C[C@@H](N1CCc2nc(-c3cccc(Br)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +RHTUTSJWHXXFAX-PUAOIOHZSA-N COc1cccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +IEZHNBIQUACYFH-PUAOIOHZSA-N C[C@@H](N1CCc2nc(-c3ccc(C#N)cc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +BLMFQZCKQAZXDD-PUAOIOHZSA-N C[C@@H](N1CCc2nc(-c3cccc(C#N)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +ZODUNSQTJBFVRB-JLCFBVMHSA-N C[C@@H](N1CCc2nc(-c3cccs3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +QXQKLUBNZOJUGW-JLCFBVMHSA-N C[C@@H](N1CCc2nc(-c3ccco3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +CEFGVQJOQXFFAE-JLCFBVMHSA-N C[C@@H](N1CCc2nc(-c3ccsc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +DPSKVSFFUFPYBN-IQMFZBJNSA-N C[C@@H](N1CCc2nc(-c3ccncc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AUFDOFNRABDELO-IQMFZBJNSA-N C[C@@H](N1CCc2nc(-c3cccnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids', 'Pyridine alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SZYFEFZZRJTLNC-QKFKETGDSA-N C[C@@H](N1CCc2nc(-c3cncc(F)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BIQSCFQGSZKZQM-OYLFLEFRSA-N C[C@@H](N1CCc2nc(-c3cncc(C#N)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +AILCEZLFHZVJIU-OYLFLEFRSA-N C[C@@H](N1CCc2nc(-c3ccc(C#N)nc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +RWSAVVPNAOULTL-JLCFBVMHSA-N C[C@@H](N1CCc2nc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +BCMTWVQEWFFKHQ-QKFKETGDSA-N C[C@@H](N1CCc2nc(-c3ccc(F)nc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +PIYIEBVMMWIREU-OYLFLEFRSA-N COc1ccc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +WPHXBTGPLWEWAZ-QKFKETGDSA-N Cc1ncc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cn1 chembl_34 7.0 ['Carboline alkaloids', 'Pyridine alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VLVSSLAUZPDPGV-QKFKETGDSA-N COc1ncc(-c2nc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC3)cn1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DWFSXMWZFRWEMP-CWTRNNRKSA-N C[C@@H](N1CCc2sc(Br)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZTALRUPQNQWALD-CRICUBBOSA-N C[C@@H](N1CCc2sc(-c3ccccc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SEXBAECKMRRQEZ-PUAOIOHZSA-N C[C@@H](N1CCc2sc(-c3ccc(F)cc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MORGRAPMKPOPCJ-PUAOIOHZSA-N C[C@@H](N1CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +BKWFKRJIKWEUSE-PUAOIOHZSA-N C[C@@H](N1CCc2sc(-c3ccc(Cl)cc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +ILJBJPJMMLGTTH-WXTAPIANSA-N Cc1ccc(-c2cc3c(s2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HEVNVKTUCAHYPZ-WGDIFIGCSA-N C[C@@H](N1CCc2sc(-c3ccc(C#N)cc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 fungi +FAVYVRCCGHDAPT-WXTAPIANSA-N Cc1cccc(-c2cc3c(s2)CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OSBHFPCBFXEDMT-PUAOIOHZSA-N C[C@@H](N1CCc2sc(-c3cccc(F)c3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LSJGQQRWOSAMND-WGDIFIGCSA-N C[C@@H](N1CCc2sc(-c3cccc(C#N)c3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 fungi +LCFOUYCFWOOQNN-PUAOIOHZSA-N C[C@@H](N1CCc2sc(-c3cccc(Cl)c3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +JHEXOHMXBAZNMM-PUAOIOHZSA-N C[C@@H](N1CCc2sc(-c3cccc(C(F)(F)F)c3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +HTCHDIZELRYQSJ-IQMFZBJNSA-N C[C@@H](N1CCc2sc(-c3cncnc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +NPECUDRZOGRGGP-PUAOIOHZSA-N C[C@@H](N1CCc2sc(-c3ccc(C#N)nc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +FCKVOKJCQDUNSJ-VOIUYBSRSA-N C[C@@H](N1CCc2sc(-c3ccncc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZNMFENQIPHOEHO-VOIUYBSRSA-N C[C@@H](N1CCc2sc(-c3cccnc3)cc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +BYYWRVQWRFLDCC-CWTRNNRKSA-N C[C@@H](N1CCc2cc(Br)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FCAJTNXIKDADFJ-VOIUYBSRSA-N C[C@@H](N1CCc2cc(-c3ccncc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +WBCVPSSWHUPYHV-VOIUYBSRSA-N C[C@@H](N1CCc2cc(-c3cccnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +DZIDAZNUIIVMCD-IQMFZBJNSA-N C[C@@H](N1CCc2cc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +WBQAYVKRDKACGH-PUAOIOHZSA-N C[C@@H](N1CCc2cc(-c3ccc(C#N)nc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 fungi +ONBWNLFUHMTAHQ-DPMAVJIOSA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +VDNZOCNPEIULAX-PTKFNAEBSA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +QGHDMYUFPJFVDF-JSMJKTKFSA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)C)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +GZBMRCXUKGNGSK-OXWJSVKISA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +GZKUAMRPTCSAQY-VEKIHACCSA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC)Oc3ccccc3)O2)c(=O)[nH]c1=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +VGPYLBWWAGMTMW-HJAVTZMHSA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCCC)Oc3ccccc3)O2)c(=O)[nH]c1=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +ZQPAEPQVJMCBFV-XTZSETAMSA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +ZQPAEPQVJMCBFV-HYYJUKEJSA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@H](C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +LOKTZGLKQRSGDK-GJPCJPEWSA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(NC(C)(C)C(=O)OCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +PCGMBHUUXAKMFA-JWAXQMKKSA-N CCCCCCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N[C@H](C(=O)OCc3ccccc3)C(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O chembl_34 4.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +AYHAWYHCWHDCMY-PIGZYNQJSA-N C[C@@H](N1CCn2nnc(Br)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +AZOXIOLFZXPPLU-PIGZYNQJSA-N C[C@@H](N1CCn2nnc(Cl)c2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +ZMIGFCJQINQXSF-UHFFFAOYSA-N CCCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1Oc1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BITXDIVAKQCXOX-UHFFFAOYSA-N COc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2Oc2ccc(F)cc2)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HFCYQGCBSLJBPU-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2Sc2ccccc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LHKLONRYPFHSBS-UHFFFAOYSA-N CCCCSc1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GRTVGIOVHDDACX-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2SCc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VXIVDDDCWNAVRO-UHFFFAOYSA-N O=C(Nc1cc2nc(C3CCCCC3)[nH]c2cc1Oc1ccc(F)cc1)c1ccc(F)cc1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZNLSXPAHZCQBSV-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2Oc2ccc(F)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GEXIJBSNXVHPQP-UHFFFAOYSA-N C=CCCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1Oc1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UNZPORMJBOTLBL-UHFFFAOYSA-N CCCCSc1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JHDIDRCNAGXKBP-UHFFFAOYSA-N CCCCSc1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCCC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CKUJEKGATGXZRJ-HFXMYSAISA-L CC[C@H](O)Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)[N-]C(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C2=O)c1=O.[Na+].[Na+] chembl_34 7.0 gram-negative +JIGNDUNBKKQBKB-OIANMIDYSA-N CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)C[C@H](N3C(=O)c4cc(O)c(O)cc4C3=O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O chembl_34, spark 6.5 [] [] ['Amino acids and Peptides'] gram-negative +MXXZEBJOWBKAOL-NXDUIBFMSA-N CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)CCC(=O)O2)C1=O)c1csc(N)n1)C(=O)O chembl_34, spark 5.75 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZSPXDBNKZMUCRF-JNHCFAHKSA-N Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@H]2CON(C3(C(=O)O)CCC(=O)O3)C2=O)cs1 chembl_34, spark 5.5 [] [] [] gram-negative +REGJNQQIMGOTAR-SJISUBQXSA-N CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)C[C@@H](NC(=O)c3cc(=O)c(O)cn3O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O chembl_34, spark 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +REGJNQQIMGOTAR-BWYJCOHISA-N CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)C[C@H](NC(=O)c3cc(=O)c(O)cn3O)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O chembl_34, spark 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CYVGTUKHSLBNDB-UHFFFAOYSA-N Cc1c(Cl)c(O)c2c(c1Cl)C(=O)c1c(Cl)c(O)cc(O)c1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NRGWKXPKGOBGSH-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(I)c(O)c(I)c(O)c1C2=O chembl_34, coadd_03_01-02-2020, spark 5.0 4.5 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PUHSTRUGLOAIJU-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)c1cc(O)cc(O)c1C2=O chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GNWUOVJNSFPWDD-XMZRARIVSA-M CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21.[Na+] chembl_34, coadd_03_01-02-2020 6.0 5.0 gram-positive +WCMIIGXFCMNQDS-IDYPWDAWSA-M CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+] chembl_34, coadd_03_01-02-2020 5.0 gram-negative +UFUVLHLTWXBHGZ-MGZQPHGTSA-N CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 chembl_34, spark 4.0 7.0 ['Aminoglycosides'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] gram-negative +GPTMXAZKVCUZCW-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(Br)c(O)c(Br)c(O)c1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XWUIJWHWNCVUIJ-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(I)c(O)c1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AJUXCALFBRPYME-UHFFFAOYSA-N Cc1cc2c(c(O)c1I)C(=O)c1c(O)c(I)c(O)c(I)c1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JPFRQAGXAFZPOM-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(Cl)c(O)c(I)c(O)c1C2=O chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YHLSUHMNJIULEP-RPTXKLCMSA-N CC[C@@H](C[C@@H](C)C[C@H](C)C[C@H](C)C(=O)O)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@H](C)[C@@H](O)CC1CCC(C)(C2CCC(C)([C@@H](C)O)O2)O1 chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +QYNFKUAGTMNTQY-SJXNWHJHSA-N C[C@H](C/C=C/[C@H](C)[C@@H](O)CC1CCC(C)(C2CCC(C)([C@@H](C)O)O2)O1)C[C@@H](C)/C(O)=C/C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)C[C@H](C)C(=O)O chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +DFYPIVYFSGGXGT-UHFFFAOYSA-N O=C(c1nccs1)c1c[nH]c2ccccc12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XICWGGRIGJUNJP-UHFFFAOYSA-N CC1=C(CCO)C(=O)c2ccccc2C1=O chembl_34 4.0 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +AXIGXWXFKXWZDN-NKYNQIKBSA-N C=C(C)/C=C/c1ccc2[nH]cc(C/C=N/O)c2c1 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AXIGXWXFKXWZDN-LRZMSQBSSA-N C=C(C)/C=C/c1ccc2[nH]cc(C/C=N\O)c2c1 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CZYIXVHBAYBUSF-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3ccccc3Cl)nc2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZWZLVVBZJBVKSU-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3ccccc3Br)nc2n1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +SFFGXMCTKABPRA-UHFFFAOYSA-N COC(=O)c1ccccc1S(=O)(=O)NC(=O)c1nc2nc(C)cc(C)n2n1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +CFBNRAWKPULLSQ-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3ccccc3OC(F)(F)F)nc2n1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +GTSYHVVKQPZKOF-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3ccccc3C)nc2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PZUZZUIYNDBKMR-UHFFFAOYSA-N COc1ccccc1S(=O)(=O)NC(=O)c1nc2nc(C)cc(C)n2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BKFLGBMSFBWPQM-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3ccccc3CC#N)nc2n1 chembl_34 4.0 acid-fast +LQXDAJDEPRRUFI-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3cccc(Br)c3)nc2n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SAEOYQXZSCDUCW-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)nc2n1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WFAWGZUYHKWWIS-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3cccc(OC(F)(F)F)c3)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HCRZTBKFPGKSNG-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3c(C)cccc3Cl)nc2n1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +GFCYEZRORQWOTK-UHFFFAOYSA-N Cc1cc(C)n2nc(C(=O)NS(=O)(=O)c3c(C)cccc3C)nc2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZQBBGETVLPFVHV-UHFFFAOYSA-N Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +WXXNJQUQKXAWPP-PAELZUAWSA-N Cc1oc2nc1C(=O)N[C@@H](CC(N)=O)c1nc(cs1)C(=O)N[C@@H](Cc1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)cs3)ccc1-2 chembl_34 7.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WWWYMYPACSXBTM-BSCWLUEVSA-N C=C(NC(=O)C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RVUMSEUCOMOYFU-UUYYCYLVSA-N C=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JGUHZEVCCPUACV-SXHMJXCASA-N C=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O chembl_34 5.5 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RFSPKMDENFLBSS-DBIDOZBCSA-N C=C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VDMOMJPLXMTVJT-PYINDIJASA-N C=C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MEMJFTVEPFIZPX-HGJKQAOSSA-N C=C(NC(=O)C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SUVDAFFHMIYODT-ZJBFZVIPSA-N Cc1oc2nc1C(=O)N[C@@H](CC(N)=O)c1nc(cs1)C(=O)N[C@@H](Cc1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-2 chembl_34 5.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NIOUCSROZDFCBA-ZJBFZVIPSA-N Cc1oc2nc1C(=O)N[C@@H](CC(N)=O)c1nc(cs1)C(=O)N[C@@H](Cc1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(=O)O)cs3)ccc1-2 chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UNFBOWGKYDZIHC-CPWQXHPVSA-N CCOC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1 chembl_34 5.5 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GNQDLGUFFHLYQE-ZFWWWQNUSA-N C=C(NC(=O)C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1cscn1)C(N)=O chembl_34 5.5 ['Simple amide alkaloids', 'Tripeptides'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FNKHTOVCYIYIRY-DZRDYXGNSA-N CCOC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)NC(=O)c2nc-3oc2C)n1 chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GMDVPZNAENEKEV-YZANBJIASA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=N)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IFLCTPSVDBUTLB-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2ccccc2)n1 chembl_34 3.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +TVJKNCYJKDYOGP-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2ccc(F)cc2)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PFIZLTPTNYDGHM-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2ccccc2F)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BBTFDBGLUNAOTB-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2ccc3ccccc3c2)n1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DUCHKCRRVOSXGM-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2ccc(Cl)cc2)n1 chembl_34 3.5 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XHVBMZZBTMGMMC-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2ccc(Br)cc2)n1 chembl_34 3.5 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +BWEMHUTYCTVWNR-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2ccc([N+](=O)[O-])cc2)n1 chembl_34 4.0 4.0 gram-positive +XONVRYKPDFKWGG-UHFFFAOYSA-N Cc1ccc(C(=O)Cn2nc(C)cc2C)cc1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +CVVFKABSXOFWOE-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2ccc(F)cc2F)n1 chembl_34 3.5 3.0 [] [] ['Alkaloids'] gram-positive +LYTNPECXSWMPRD-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2cccc(Cl)c2)n1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +FGMRUSYXZDQDJR-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)c2cccc3ccccc23)n1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +IKGCNYQNFJATMF-UHFFFAOYSA-N O=C1Nc2ccccc2C(O)C1(Cc1ccccc1)Cc1ccccc1 chembl_34, spark 4.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GFIREDFCTVLONQ-UHFFFAOYSA-N O=C1Nc2ccc(F)cc2C(O)C1(Cc1ccccc1)Cc1ccccc1 chembl_34, spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QHNLFZFHWANYJL-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2C(O)C1(Cc1ccccc1)Cc1ccccc1 chembl_34, spark 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VJVSSKLYZXAWSB-UHFFFAOYSA-N COc1ccc2c(c1)C(O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)N2 chembl_34, spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MHEIWXRPTRFLOS-UHFFFAOYSA-N Cc1ccc2c(c1)C(O)C(Cc1ccccc1)(Cc1ccccc1)C(=O)N2 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +HYAWMAVNFZJJFO-UHFFFAOYSA-N COc1cccc2c1NC(=O)C(Cc1ccccc1)(Cc1ccccc1)C2O chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +URAJSHWKOOPDIF-UHFFFAOYSA-N COc1ccc(CC2(Cc3ccc(OC)cc3)C(=O)Nc3ccccc3C2O)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FUXSCXURCIRELX-UHFFFAOYSA-N O=C1Nc2ccccc2C(O)C1(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +GQBIVUKIWPCPJV-UHFFFAOYSA-N O=C1Nc2ccccc2C(O)C1(Cc1ccccc1Cl)Cc1ccccc1Cl chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CJFCYSLHIHOZLA-UHFFFAOYSA-N CN1C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(O)c2ccccc21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MEHYSALUHLCLAH-UHFFFAOYSA-N CCN1C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(O)c2ccccc21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SLPDEIDVDICTPH-UHFFFAOYSA-N O=C1N(Cc2ccccc2)c2ccccc2C(O)C1(Cc1ccccc1)Cc1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GUCJAXXWMROWPV-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2C(O)C1(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1 chembl_34, spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +ONWCDPSXLWBYBE-UHFFFAOYSA-N CCN1C(=O)C(Cc2ccc(Cl)cc2)(Cc2ccc(Cl)cc2)C(O)c2cc(Cl)ccc21 chembl_34, spark 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SMAJUVQKKLAOQU-UHFFFAOYSA-N O=C1N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc2C(O)C1(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PKZQKRMDUPSGHS-UHFFFAOYSA-N CCOC(=O)CN1C(=O)C(Cc2ccccc2)(Cc2ccccc2)C(O)c2ccccc21 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +LUSOPJKSNJWEMV-WVHPPNJWSA-N C=CCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@@]2(CC[C@H](C)CN2)[C@H]4C)C1.Cl chembl_34 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +KSRLOMPLFFNFAE-RPYMCOKDSA-N C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Cl.Cl chembl_34 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +AGZYXQXVPGLPPB-IQJGANCCSA-N C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(NCCN)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Cl.Cl.Cl chembl_34 5.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +QWMKDQCZVXDRIE-JZCWNHSGSA-N C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(NCCCCN)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Cl.Cl.Cl chembl_34 5.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +TVLFSZOSFPIMNP-GWIZWLESSA-N C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(NCCCCCCN)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Cl.Cl.Cl chembl_34 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +ZNARCTIGXGSLIW-QNVCEYSESA-N C[C@H]1CCC([C@@H](C)[C@H]2[C@@H](O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)NC1.Cl chembl_34 4.5 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +UNQOFTNJQRMBNV-PWMJONGKSA-N CC(N)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl chembl_34 4.0 ['Pregnane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +XOMVCBMLVWUMMP-WBSGMSSKSA-N CC(NCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl chembl_34 4.0 [] ['Steroids'] ['Terpenoids'] gram-positive +JVRIETARQVRSDA-CIUHNDTMSA-N CC(NCCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl chembl_34 4.0 [] ['Steroids'] ['Terpenoids'] gram-positive +LOWCSYUHPXRFFQ-FLQNQHAQSA-N CC(NCCCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.Cl chembl_34 4.0 [] ['Steroids'] ['Terpenoids'] gram-positive +GBGXOBVGSAIRGJ-ICNMJZHJSA-N CCCCNC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl chembl_34 4.5 ['Pregnane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +XYNPYHXGMWJBLV-VXPJTDKGSA-N C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +SXXHVPYRDFJKPG-VXJLCZPPSA-N C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Cl chembl_34, coadd_03_01-02-2020 7.0 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +SXXHVPYRDFJKPG-QRMIVUONSA-N C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Cl chembl_34 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +PNXFOEYKEFTPLN-DHYVPRQDSA-N C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Cl chembl_34 7.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +QSCMEBXICXJVEJ-WYUVZMMLSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +KMHFLVYIKYUFAS-WYUVZMMLSA-M Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]3SC2)s1.[Na+] chembl_34 6.0 5.5 gram-positive +PJWAFMDBMYLZAS-JHQAJZDGSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]2SC1.[Na+] chembl_34 6.0 6.0 gram-positive +NNGCXBQKWWUVQX-WYUVZMMLSA-M Cn1cnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +KAMDMGMWSLGDGD-WYUVZMMLSA-M Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CS(C)(=O)=O)[C@H]3SC2)[nH]1.[Na+] chembl_34 6.0 5.0 gram-positive +ZPCCFOQYCCAUNK-YZUKSGEXSA-M CS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnn[nH]3)CS[C@H]12.[Na+] chembl_34 5.0 5.5 gram-negative +QSDYDIZXAAZVID-WYUVZMMLSA-M CS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3cnn[nH]3)CS[C@H]12.[Na+] chembl_34 6.0 5.0 gram-positive +MGXOKLLAYVOMFE-HTMVYDOJSA-M CCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+] chembl_34 6.0 5.0 gram-positive +ZQMLDWIZZSVXJY-BXUZGUMPSA-N CCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YKCGSXHHTXOWSH-IUODEOHRSA-N CCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12 chembl_34 7.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DATYXAGYUZCLGV-ZWNOBZJWSA-N CCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]12 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OBRYYTHGXIYSGM-GBWFEORMSA-M CCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12.[Na+] chembl_34 6.0 5.0 gram-positive +DFBVDACBBSLEEN-XRZFDKQNSA-M CCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12.[Na+] chembl_34 7.0 5.0 gram-positive +BELZMAXVUIBZRR-WYUVZMMLSA-M CCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12.[Na+] chembl_34 6.0 6.0 gram-positive +ASNZXZAGLDWAAB-HTMVYDOJSA-M CCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12.[Na+] chembl_34 6.0 6.0 gram-positive +FVBZWOMZTULWNP-GBWFEORMSA-M CCCCS(=O)(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12.[Na+] chembl_34 6.0 6.0 gram-positive +BBJGTKRNULXKKK-LDYMZIIASA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(=O)(=O)C(F)(F)F)[C@H]2SC1 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XODRSXHTFIKXBN-JHQAJZDGSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(N)(=O)=O)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +GJKLJZRLRFGHMY-SATBOSKTSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)(=O)c3ccccc3)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +VKYZMAVGDDQSCF-UPUYKUHYSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(C)S(C)(=O)=O)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +NBZXBZIEFREEHA-YZUKSGEXSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)(=O)C(F)(F)F)[C@H]2SC1.[Na+] chembl_34 6.0 6.0 gram-positive +NLNVHINMCUTVCN-YZUKSGEXSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(N)(=O)=O)[C@H]2SC1.[Na+] chembl_34 6.0 6.0 gram-positive +LXVIXYCFYXMNJJ-CZUORRHYSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS(=O)(=O)c3ccccc3)[C@H]2SC1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UAUHKUIGMQNMDC-HYQJDPBSSA-M CC(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)S(C)(=O)=O.[Na+] chembl_34 6.0 5.0 gram-positive +VFWFYUALVZZNRD-VQIMIIECSA-N O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZUIJRVSRDASFRP-IUODEOHRSA-N CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 6.0 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MIIHNOKECOGVCD-ZWNOBZJWSA-N O=C(O)C1=C(Cc2ccccc2)CS[C@@H]2[C@H](NC(=O)C(F)(F)F)C(=O)N12 chembl_34 5.5 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +IBTXQJRWVBSNGD-CZUORRHYSA-N N#CCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 6.5 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SMDJDVZBEQUNBK-WIYYLYMNSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 7.5 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NTXVQDVSDWCSHN-RHSMWYFYSA-N CCSCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 6.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YNLVFVYGQCLCMH-RHSMWYFYSA-N O=C(O)CSCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NSSNLPQGVMVKQI-HGHGUNKESA-N O=C(O)C1=C(Cc2ccccc2)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AFMPBICBVNOYIE-QCUVTROLSA-N O=C(O)C1=C(Cc2ccccc2)CS[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N12 chembl_34 5.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FZEITPFZGJFYNA-YLJYHZDGSA-N O=C(Cc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +STKHKDVDQFIHPS-YLJYHZDGSA-N O=C(CSc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 6.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GCPISOWBZYIGJN-CZUORRHYSA-N O=C(Cn1ncnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 6.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FHYCZCZZWWVEPK-VYROHLMNSA-N C[C@@H](N)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZOMUXEMDIZGEAH-HBUWYVDXSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12)C1CC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BHXWCPAXPPVBBQ-CBGDNZLLSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3ccccc3)CS[C@H]12)c1ccc(O)cc1 chembl_34 6.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OYYYHDBKUSSICK-YLJYHZDGSA-N O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12 chembl_34 7.5 3.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BNKPIIGZNDWMPK-CZUORRHYSA-N CCSCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12 chembl_34 6.5 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AASGLNXFSZLCEZ-WRWLIDTKSA-N O=C(O)C1=C(Cc2cccnc2)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ROBLIIAVKFOEHZ-VQIMIIECSA-N O=C(Cc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BXPMBTMDRCMDTC-ALRZPZFWSA-N O=C(O)C1=C(Cc2cccnc2)CS[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c3cccs3)C(=O)N12 chembl_34 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FGBCCGVCUSFQDX-PBFPGSCMSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12)C1CC1 chembl_34 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FXKWLFHPGVRTKL-HVTPRGFESA-N NC(CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12)C1CC=CCC1 chembl_34 6.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SKBRQOMHGPOTLR-JDPNFYKBSA-N NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12)c1cccs1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HPOZMWXYGVYMDW-VQIMIIECSA-N O=C(CSc1ccncc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QYUJEKLHIAPQLE-CRAIPNDOSA-N O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cc3cccnc3)CS[C@H]12 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +SBBXQHMZGCRHOC-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OOHBXUZZHMXIFI-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3cccc(Cl)c3)ccc2n1 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PNVXAJMPBXKREK-UHFFFAOYSA-N Cc1cc(Sc2ccc3nc(N)nc(N)c3c2)ccc1Br chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IMSIAYHMJNRIPL-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3cccc4ccccc34)ccc2n1 chembl_34 5.0 5.0 [] [] [] gram-positive +MJNPHDCGOONPPH-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c(Sc3ccc4ccccc4c3)ccc2n1 chembl_34 5.5 5.0 5.0 [] [] [] gram-positive +JAGCKDUNFYROGW-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3ccc(O)cc3)ccc2n1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ABDPSMYEPUAXOX-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3c(F)c(F)cc(F)c3F)ccc2n1 chembl_34 5.5 [] [] [] gram-negative +QRLKSPDHVPVCEN-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O chembl_34 8.0 6.0 gram-positive +HHEZAUYYSJUVLT-UHFFFAOYSA-N Cc1ccc(Oc2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-])cc1 chembl_34 6.0 6.0 fungi +GCJXEMVKUVGLMC-UHFFFAOYSA-N Cc1cccc(Oc2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-])c1 chembl_34 7.0 6.0 gram-positive +DQCNEPPKNOGAMY-UHFFFAOYSA-N O=C(Nc1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O chembl_34 6.0 5.0 6.0 fungi +FPIKXHAYKNUQBW-UHFFFAOYSA-N O=C(Nc1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O chembl_34 7.0 5.0 gram-positive +BRYBZRNLWFDPDU-UHFFFAOYSA-N O=C(Nc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O chembl_34 7.0 5.0 5.0 gram-positive +KMNDHTZXSVIVCW-UHFFFAOYSA-N O=C(Nc1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O chembl_34 7.0 5.0 gram-positive +NGBZJKWXLGTYPW-UHFFFAOYSA-N CC1CCCCN1c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1[N+](=O)[O-] chembl_34 7.0 5.0 gram-positive +MMCMGCRXLHKELO-UHFFFAOYSA-N CC1CCCN(c2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-])C1 chembl_34 6.0 5.0 gram-positive +HRQIFXFABWGDFM-UHFFFAOYSA-N CC1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-])CC1 chembl_34 7.0 5.0 6.0 gram-positive +UBXDUTCFYOONBL-UHFFFAOYSA-N O=C(Nc1ccc(NC2CCCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O chembl_34 7.0 5.5 gram-positive +DRFCLLNQJXCWEA-UHFFFAOYSA-N CCC1CCCCN1c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1[N+](=O)[O-] chembl_34 6.0 5.0 gram-positive +JVPJVQSRTOKLLN-UHFFFAOYSA-N O=C(Nc1ccc(N2CCC(c3ccccc3)CC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O chembl_34 6.0 5.0 5.0 gram-positive +PDYPWGCTLIIQTN-UHFFFAOYSA-N O=C(Nc1ccc(N2CCC(O)(c3ccccc3)CC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O chembl_34 6.0 5.0 5.0 gram-positive +PRBWLOVONADDLQ-UHFFFAOYSA-N O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1O chembl_34 6.0 5.5 gram-positive +PVRHDDAZKXJBES-UHFFFAOYSA-N CN1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-])CC1 chembl_34 7.0 5.0 5.0 gram-positive +CCHJPFNXXFVNDW-UHFFFAOYSA-N CCCCN(CCCC)c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1[N+](=O)[O-] chembl_34 5.0 fungi +OGBRYXKGKMSIAK-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3cc(Cl)ccc3Cl)ccc2n1 chembl_34 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UATWMBZFERSNNB-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3cc(Cl)cc(Cl)c3)ccc2n1 chembl_34 5.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZVRAALLIIFQTIW-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3ccc(Br)cc3)ccc2n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OFGRXGJDGPQWBD-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3ccc(Cl)cc3)ccc2n1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GLBVBMOQZBPMQH-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c(Sc3cccc(C(F)(F)F)c3)ccc2n1 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VGKPXGTUPHRVMQ-UHFFFAOYSA-N CC(=O)Nc1ccc(Sc2ccc3nc(N)nc(N)c3c2)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XBBZMWRNKBGJPJ-UHFFFAOYSA-N CN(C)c1ccc(Sc2ccc3nc(N)nc(N)c3c2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +OOWMLJJWVHQLIR-UHFFFAOYSA-N CC(C)(C)c1ccc(Sc2ccc3nc(N)nc(N)c3c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +USUZXSJHPFTJDL-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3ccccc3-c3ccccc3)ccc2n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-negative +ZLRBVIWNDDUJOA-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3cccc(-c4ccccc4)c3)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WEYFFSHTCHBZGN-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c(Sc3ccccc3Cl)ccc2n1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XPUHHJWTOOBDRF-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3ccccc3Cl)ccc2n1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UCVJRNWFVPWILP-UHFFFAOYSA-N Cc1ccc(Cl)cc1Sc1ccc2nc(N)nc(N)c2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CSIIYDYCSRZCOS-UHFFFAOYSA-N Cc1ccccc1Sc1ccc2nc(N)nc(N)c2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LWXRYOPTVBPYQQ-UHFFFAOYSA-N Cc1cccc(Sc2ccc3nc(N)nc(N)c3c2)c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IBSYTRVDCHJLHI-UHFFFAOYSA-N Cc1ccc(Sc2ccc3nc(N)nc(N)c3c2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NLXMNJDMCVMCKG-UHFFFAOYSA-N COc1cccc(Sc2ccc3nc(N)nc(N)c3c2)c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VNLVZGRBERBUNJ-UHFFFAOYSA-N COc1ccc(Sc2ccc3nc(N)nc(N)c3c2)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PFAYJJZRASFRBB-UHFFFAOYSA-N Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1 chembl_34, spark 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SIUDUUUSMOHQKZ-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c(Sc3ccc(F)cc3)ccc2n1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FOTWDCVGXXMRFG-UHFFFAOYSA-N Nc1nc(N)c2c(Cl)c(Sc3ccccc3)ccc2n1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZSJLQEPLLKMAKR-YDEIVXIUSA-N CN(N=O)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.5 5.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] gram-positive +UARMTWKMNQCUIM-ILAOCZSGSA-N CNC1=C2NC(=O)C(C)(NC)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O chembl_34 8.0 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YWLJCVWXOMDDHW-OOYVHYLYSA-N CNC1=C2NC(=O)/C(C)=C\C(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +FIQDTAHBWIEVLZ-VLQQIPSFSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccncc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MPNMCLALGPCYFJ-FUQFAMBKSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCC2CCCO2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MXWQGEBXHRPVGW-NZLOZOLSSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccn(C)c2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WFDXIAJNJAHWPK-AHHBLSIMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCCN2CCC(=O)C2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 4.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OPQWMOOPYSTRED-GKUTZVIJSA-N COC(CCNC1=C2NC(=O)/C(C)=C\C(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O)OC chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RYCBEGMWBUYSAD-IEOPEKGYSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@@H](O)O[C@H]2C)C=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +VRCFRNZNSBFZPU-RDFDBGBDSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KOTWCNRJZNFABA-XPJIABPWSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCCO)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CZEPFDCPYLTQMS-XBCMTPNASA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCCN(C)C)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +SWLAQGQVDQNBJU-TXJBMBSJSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCCN2CCN(C)CC2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +IVZIURMNLBEEBH-CVVSXWLOSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCC2CCCN(C)C2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +LDMQQJZBCKEUMY-VXLGNHFASA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCN2CCN(C)CC2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UNXMMTKGXQWKCY-OSXKOSRDSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCc2c[nH]cn2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BCKMGMYZSIPPRN-MAVZHJSLSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccccc2)=C(NC(=O)C(C)(NCc2ccccc2)CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OADXSFDBYMKKOM-OEQORHPLSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NC2CCCCC2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ATGMUGGQHFXWNQ-POLRJCGMSA-N COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C(=O)C2CC2C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BQGKIAIZJVYLNB-TVANECKHSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +VEBIDYNNYKLBSI-NOQAEHJOSA-N CNC1=C2NC(=O)C(C)CC(=O)[C@@H]3C[C@@H]3[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MIWRTCGGJSEWDW-JPKBTEJFSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccccn2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +JJZDXMOQUNXDTO-BVYWSGHISA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCc2ccccn2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +KUHHTKXDWMFWRI-NZLOZOLSSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2cccnc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +TYYWSPCXXIEXGM-BUZOYSRMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCN(C)C)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +FNDXMKFKQGQCNA-HBWKJTBZSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccc(N(C)C)cc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +BUBCMBVDXPDNHR-OILQHACASA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCCN2CCOCC2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +GPGOZMACUGTIEP-GEYVBVRCSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccsc2)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +QYGJVISPWUVBHC-XYHBKFEDSA-N COc1cc(CNC2=C3NC(=O)/C(C)=C\C(=O)[C@@H]4C[C@@H]4[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2=O)C3=O)ccc1O chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +QBWNGNDNSBEEIM-FLRVGVGASA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(NCc2ccc3c(c2)OCO3)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +AYJIVKUIAAUSAE-ZCFIWIBFSA-N C[C@@H](NC(=O)CI)C(=O)OC(C)(C)C chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +YQNUERJADZFUGS-HTQZYQBOSA-N C[C@@H](NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MVFLYILBPUYDEJ-GHMZBOCLSA-N C[C@@H](NC(=O)CI)C(=O)N[C@H](C)C(=O)OCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OJXAZCBFDLQGAS-HTQZYQBOSA-N C[C@@H](NC(=O)CBr)C(=O)N[C@H](C)C(=O)OC(C)(C)C chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ANRYTGQUDMHGLE-VXGBXAGGSA-N C[C@@H](NC(=O)CI)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VSGVSMLUXIQVPW-KGLIPLIRSA-N C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CI)C(=O)OC(C)(C)C chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MVQBDNOYKAMPDX-KGLIPLIRSA-N C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CBr)C(=O)OC(C)(C)C chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RUHNDHCKPYKPSL-OAGGEKHMSA-N C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C chembl_34 4.0 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FMDICDPHJKRXOT-OAGGEKHMSA-N C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CBr)C(=O)N[C@H](C)C(=O)OC(C)(C)C chembl_34 3.0 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +AKZBWQWMBKEFRE-NFAWXSAZSA-N CC(=O)NCCCC[C@H](NC(=O)CI)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)OC(C)(C)C chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +WXHLHEPKQWITOF-GMSSCWEGSA-N C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)O)cc1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YYGCQDBMGGDZIE-MDZRGWNJSA-N C[C@@H](NC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +OINWIDJJVAIKNM-WTIAFYNJSA-N C[C@@H](NC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZSCIKCOIAUTEIP-OAGGEKHMSA-N C[C@@H](NC(=O)[C@H](CCCCNC(=O)CI)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC(C)(C)C chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CPRLHGUNAXKWRK-UHFFFAOYSA-N O=C(CI)NCC(=O)NCC(=O)OCc1ccccc1 chembl_34 6.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IHBGBNGCRDIYFA-UHFFFAOYSA-N O=C(CI)NCC(=O)OCc1ccccc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WSBULMRQGMSYED-UHFFFAOYSA-N O=C(CI)NCCC(=O)OCc1ccccc1 chembl_34 5.0 3.0 [] [] ['Alkaloids'] gram-positive +VXQIXOITEIVJQU-UHFFFAOYSA-N O=C(CI)NCCCC(=O)OCc1ccccc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +HNOXSODSZOIVDI-UHFFFAOYSA-N COC(=O)CCCCNC(=O)CI chembl_34 5.0 5.0 [] ['Fatty esters'] ['Fatty acids'] gram-positive +GLBIHMWSCNITRS-UHFFFAOYSA-N CC(C)(C)OC(=O)CCCCNC(=O)CI chembl_34 5.0 3.0 [] [] [] gram-positive +OUAGSSMDJSQIRQ-UHFFFAOYSA-N O=C(CI)NCCCCCC(=O)OCc1ccccc1 chembl_34 5.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KBRHNNVSMOSLFC-RFZPGFLSSA-N C[C@@H](NC(=O)[C@@H](C)NC(=O)CI)C(=O)O chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LSVCWUKTQRTKEW-RFZPGFLSSA-N C[C@@H](NC(=O)[C@@H](C)NC(=O)CBr)C(=O)O chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UVNUIRDVRVVSFM-PHDIDXHHSA-N C[C@@H](NC(=O)CI)C(=O)N[C@H](CCC(=O)O)C(=O)O chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SEQPCDNDSAQXPP-UTUOFQBUSA-N C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN1C(=O)CCC1=O)NC(=O)CI)C(=O)O chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZCNQIYNXGNSDNX-IOASZLSFSA-N C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI)C(=O)O chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BLTSTXFHXWROJV-XOKHGSTOSA-N C[C@@H](NC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI)C(=O)N[C@H](CCC(=O)O)C(=O)O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FFWVOHVDWDFPQG-RIHXGJNQSA-N C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCNC(=O)CI)C(=O)O.O=C(O)C(F)(F)F chembl_34 3.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +PLSYLDNESMRITA-UHFFFAOYSA-N O=C(O)CCCCNC(=O)CI chembl_34 4.0 3.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +WLZBODOZMZNGRU-UHFFFAOYSA-N O=C(CI)NCCCCC(=O)OCc1ccccc1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +VOWCFIPEUWNGRP-UHFFFAOYSA-N CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZWCSGTKHMKLBQU-UHFFFAOYSA-N CN(Cc1cnc2nc(N)nc(N)c2n1)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UTWKHPXTPKNQNO-UHFFFAOYSA-N Nc1nc(N)c2nc(CN(C=O)c3ccc(Cl)c(Cl)c3)cnc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NNDZJAWHPYYYBK-UHFFFAOYSA-N CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(Cl)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DIESMTYVICGSPG-UHFFFAOYSA-N CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YRWQXMWUTWGJSN-UHFFFAOYSA-N CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1.CN(C)C=O chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZUFHIPWYLKJSIL-JXXFODFXSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=O)cc3)CS[C@H]12)c1ccccc1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YFEYKKHXXCYYHV-JXXFODFXSA-N N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccccc3=O)CS[C@H]12)c1ccccc1 chembl_34 5.5 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VTQOBYJJYQYDCI-AATRIKPKSA-N O=CN/C=C/c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 gram-positive +YRMFFVVOVRAQOU-VOTSOKGWSA-N O=CN/C=C/c1ccccc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +KLXLQWPZSPNXQY-CMDGGOBGSA-N CC(C)(C)c1ccc(/C=C/NC=O)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RCFJHAXITVRPCT-VOTSOKGWSA-N CSc1ccc(/C=C/NC=O)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +KRBDYTZQBJRILS-AATRIKPKSA-N O=CN/C=C/c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RPTUILPFGMTSJE-AATRIKPKSA-N O=CN/C=C/c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +GELHYJZYLOKZDY-AATRIKPKSA-N O=CN/C=C/c1ccc(I)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LJCKFFZDFWDRKF-AATRIKPKSA-N O=CN/C=C/c1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XIQLCEPIDXZJSR-ONEGZZNKSA-N O=CN/C=C/c1cccs1 chembl_34 5.0 [] [] [] gram-positive +WLOXDXOPKNBBFP-UHFFFAOYSA-N Cn1c(C(C)(C)O)cnc1[N+](=O)[O-] chembl_34 4.5 4.0 gram-positive +VNTUXFDKBZQALW-UHFFFAOYSA-N COC(C)(C)c1cnc([N+](=O)[O-])n1C chembl_34 4.0 gram-positive +NOXMCEHYBLYCTK-UHFFFAOYSA-N CC(C)c1cnc([N+](=O)[O-])n1C chembl_34 5.0 gram-positive +WJJIYICPEUKHDG-UHFFFAOYSA-N C=C(C)c1cnc([N+](=O)[O-])n1C chembl_34 6.0 gram-positive +VOPHBLDEDGYMME-UHFFFAOYSA-N Cn1c(C(C)(O)CO)cnc1[N+](=O)[O-] chembl_34 5.0 gram-positive +TVNRGJHZMXWHCK-RGXAGSLWSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@H]4CNC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]5CCCN5C(=O)[C@@H](C(C)C)NC4=O)c3nc-2c(C(=O)N[C@H]2CNC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@@H](C(C)C)NC2=O)c(N)c1=O chembl_34 6.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MDJFHRLTPRPZLY-UHFFFAOYSA-N O=[N+]([O-])c1cncn1CCN1CCOCC1 chembl_34 6.0 gram-positive +LBYYRLGWPIOHRD-UHFFFAOYSA-N CC(CO)c1cnc([N+](=O)[O-])n1C chembl_34 5.0 gram-positive +HAUAUBDMIPKBFI-UHFFFAOYSA-N Cn1c(C(C)(C)OC(=O)NN)cnc1[N+](=O)[O-] chembl_34 5.0 gram-positive +PRMBKQCCUHMHDE-UHFFFAOYSA-N Cn1c(C(C)(C)OC(=O)Nc2ccccc2)cnc1[N+](=O)[O-] chembl_34 6.0 gram-positive +XYELFBPLKSMPJW-UHFFFAOYSA-N Cn1c(C(C)(C)OC(=O)c2ccccc2)cnc1[N+](=O)[O-] chembl_34 4.0 gram-positive +KUOKVKLNRUSHGT-UHFFFAOYSA-N Cn1c(C(C)(C)OC(=O)Oc2ccccc2)cnc1[N+](=O)[O-] chembl_34 4.0 gram-positive +YEOINLJRAMOZNV-UHFFFAOYSA-N Cn1c(C(C)(C)OC(N)=O)cnc1[N+](=O)[O-] chembl_34 4.5 gram-positive +PSAVXSZVPAYPEQ-PBFPGSCMSA-N Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3SC2)s1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NTVSDHCJCIQOTJ-GCHLRUFNSA-L CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)CCCC(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 5.0 4.5 gram-positive +ZRVOAWMMDGBNPB-PBTLETOKSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)CSCC(=O)O)c3ccccc3)[C@H]2SC1 chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +JEBGBUJGDBJPLS-KLVLQCEZSA-L CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)COCC(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 6.0 5.0 gram-positive +HGPCDXSLTYMODX-SZHPJLPZSA-L CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 5.0 5.0 gram-positive +DVAKQFQXJWQADI-LYVYQJJKSA-L CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3OC3C(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 5.0 6.0 gram-negative +DVAKQFQXJWQADI-CXAYAUMCSA-L CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]3O[C@@H]3C(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 5.0 5.0 gram-positive +OPUMFNIOCFDLST-NGCDULIOSA-L CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3CCC(C(=O)[O-])O3)c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 5.0 5.0 gram-positive +XGKAYUSTIUUIIG-CBGXJVGASA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3CO3)c3ccccc3)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +NUEWIFICAXIADH-KLVLQCEZSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)CCCC(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 6.0 5.0 gram-positive +JEFGAGASOTVNEM-CFAMDJDKSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)CSCC(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 6.0 5.5 gram-positive +KWFKTPMNXGFBHC-CFAMDJDKSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)COCC(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 6.0 4.0 gram-positive +ILKAQQNIYKTWDL-FARMXBSQSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 5.0 4.0 gram-positive +VSBYHABSDWVRAC-UYIXPJDSSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3OC3C(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 5.0 4.0 gram-positive +VSBYHABSDWVRAC-ZSEBFEGFSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]3O[C@@H]3C(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 5.0 5.0 gram-positive +USDWMVOBFWJVQO-YVLRBPFRSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3CCC(C(=O)[O-])O3)c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 6.0 4.0 gram-positive +ROXLNYPJVGNFCJ-UQCDLPCRSA-M Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)C3CO3)c3ccccc3)[C@H]2SC1.[Na+] chembl_34 6.0 5.0 gram-positive +VSBYHABSDWVRAC-PADJYJPKSA-L Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]3O[C@@H]3C(=O)[O-])c3ccccc3)[C@H]2SC1.[Na+].[Na+] chembl_34 6.0 5.0 gram-positive +ULPSIXJUWVTPGF-ZLXOECBPSA-N Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UNCHAPNCHYIADN-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCCCCCCCC(=O)O chembl_34 5.0 6.0 gram-negative +BXNBJSIOAHWJLD-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCCCCCC(=O)O chembl_34 5.0 6.0 gram-negative +BHJRGDYSRQVHOK-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCCC(=O)O chembl_34 5.0 5.5 gram-negative +VLKZUNDDEQCJJG-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCCCC(=O)O chembl_34 6.0 6.5 gram-negative +JKTKWPKFDPWWBN-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCCCCC(=O)O chembl_34 7.0 6.0 gram-positive +UIKMFCXBLUUUDO-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCCCCCCC(=O)O chembl_34 5.0 6.0 gram-negative +IXHOGJQZDQHNMT-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCCCOc1ccc(C(=O)O)cc1 chembl_34 5.0 6.5 gram-negative +ZRQHQPBCTPQLFJ-UHFFFAOYSA-M Cn1c([N+](=O)[O-])cnc1SCCOc1ccc(C(=O)[O-])cc1.[Na+] chembl_34 5.0 6.0 gram-negative +PURVTSQPKNJYSW-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCOc1ccc(C(=O)O)cc1 chembl_34 5.0 6.0 gram-negative +RHEBOZXEXRVDKF-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCC(=O)O chembl_34 6.0 gram-negative +NHZHZDRYPDLGOQ-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCOc1ccc(C(=O)O)cc1 chembl_34 5.0 5.5 gram-negative +MFUBIHAPWUELKA-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCOc1ccc(C(=O)O)cc1 chembl_34 5.0 4.5 gram-positive +YMQCWKXXUWRTFN-UHFFFAOYSA-N CCOC(=O)c1ccc(OCCCCCCSc2ncc([N+](=O)[O-])n2C)c([N+](=O)[O-])c1 chembl_34 4.0 5.0 gram-negative +RFHYJNLYURHLTD-UHFFFAOYSA-N CCOC(=O)c1ccc(OCCCCCCCCCCSc2ncc([N+](=O)[O-])n2C)c([N+](=O)[O-])c1 chembl_34 5.0 gram-negative +GAKBDFLWDNGMLU-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCC(=O)O chembl_34 5.0 5.0 gram-positive +IISBUHZMEOCZIZ-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1[S+]([O-])CCC(=O)O chembl_34 4.0 5.0 gram-negative +REFHDBDBZXWLAM-UHFFFAOYSA-N Br.Cn1ccnc1SCCOc1ccc(Br)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +KZIYPAMNNUBRKP-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCOc1ccc(Br)cc1 chembl_34 4.0 gram-negative +RZXAPWGXTZFMDW-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCOc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +WCUYOUYRZLDMAX-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1[S+]([O-])CCOc1ccc(C#N)cc1 chembl_34 4.0 gram-negative +CJVTWIUXAXNMRR-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1[S+]([O-])CCOc1ccc(C(=O)O)cc1 chembl_34 4.0 4.0 gram-positive +JEGFARDNTLHTSU-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1[S+]([O-])CCCCCCCOc1ccccc1[N+](=O)[O-] chembl_34 4.0 gram-negative +LHAKGKYKEGFOLV-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1[S+]([O-])CCCCC(=O)O chembl_34 4.0 gram-negative +GSQCHYKNEGOEMI-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1S(=O)(=O)CCCCC(=O)O chembl_34 4.0 gram-negative +NEXGMNVENZPKRW-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCCCCCCCCCCC(=O)O chembl_34 4.0 gram-negative +XYDZRWULPXRMFO-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1SCCOc1ccc(C#N)cc1 chembl_34 4.0 4.0 gram-positive +MWFBBJREIXTNFC-UHFFFAOYSA-N Br.Cn1ccnc1SCCOc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-negative +XYOBIVYDGVADPM-UHFFFAOYSA-N Br.Cn1ccnc1SCCCCOc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +CDOWXNCCFCZAFK-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1S(=O)(=O)CCC(=O)O chembl_34 4.0 gram-negative +OCADRTHJQCDZEW-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1[S+]([O-])CCCCCCCCCCC(=O)O chembl_34 4.0 gram-negative +DSUISYHOFJCRGP-UHFFFAOYSA-N COC(=O)CCCCCCCCCC[S+]([O-])c1ncc([N+](=O)[O-])n1C chembl_34 4.0 gram-negative +FGSSFVIGCQXADY-UHFFFAOYSA-N Cl.O=C(CCNC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1 chembl_34 3.0 3.0 4.0 [] [] [] acid-fast +HLLXTZBLSITIBD-UHFFFAOYSA-N Cl.O=C(CCNC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1 chembl_34 4.0 3.0 4.0 [] [] [] gram-positive +DUKXDIBEQJGMAT-UHFFFAOYSA-N Cl.O=C(CCNC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 3.0 3.0 gram-positive +XCJAVXQRRPYYPR-UHFFFAOYSA-N Cl.O=C(CCNC12CC3CC(CC(C3)C1)C2)c1ccc(Br)cc1 chembl_34 4.0 3.0 4.0 [] [] [] gram-positive +OUMRNKSTLMHUAQ-UHFFFAOYSA-N Oc1ccc(-c2ccccc2)cc1CNC12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JYUWGJZYTXVFAC-UHFFFAOYSA-N Cc1oc2c([N+](=O)[O-])cccc2c1[N+](=O)[O-] chembl_34 5.5 5.5 gram-positive +JSXUMDYRTKYDRY-UXGIUPSASA-M Cc1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-].[Na+] chembl_34 4.0 3.0 gram-positive +FYXAZDWMXBORGG-RLIWEYRZSA-M CCOC(=O)c1c(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])nc2ccccc2[n+]1[O-].[Na+] chembl_34 4.0 3.0 gram-positive +LGFRCDZTEOZISL-UUFOQXKASA-M CC1(C)S[C@@H]2[C@H](NC(=O)c3c(-c4ccccc4)[n+]([O-])c4ccccc4[n+]3[O-])C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 4.0 3.0 gram-positive +ZJEYJOIGQIARGY-WKLLBTDKSA-M Cc1c(CC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-].[Na+] chembl_34 4.0 3.0 gram-positive +FEIVOFPAHKIBSA-LOTWLHAUSA-M CC1(C)S[C@@H]2[C@H](NC(=O)CCCc3c(-c4ccccc4)[n+]([O-])c4ccccc4[n+]3[O-])C(=O)N2[C@H]1C(=O)[O-].[Na+] chembl_34 5.0 gram-positive +KITAUBNZDXTJMI-GQPAFLSQSA-M CCOC(=O)c1c(CCC(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])[n+]([O-])c2ccccc2[n+]1[O-].[Na+] chembl_34 5.0 3.0 gram-positive +CZYRIIYIFMJNPI-SLINCCQESA-M Cc1c(C)[n+]([O-])c2cc(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])ccc2[n+]1[O-].[Na+] chembl_34 4.0 gram-positive +VTTRRXLXBSVODR-KQKCUOLZSA-N Cc1c(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[O-])CS[C@H]23)[n+]([O-])c2ccccc2[n+]1[O-].[Na+] chembl_34 3.0 gram-positive +QUASWCNNVKNKNH-UHFFFAOYSA-N COC1C=CC(=O)C(C)(c2ccc(-c3ccccc3)cc2)O1 chembl_34 5.0 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +TYYVMWTWMVOKBB-UHFFFAOYSA-N CN(C)C(=O)OC1C=CC(=O)C(C)(c2ccc(-c3ccccc3)cc2)O1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +TVLDULIZFGKICI-UHFFFAOYSA-N COC1OC(C)(c2ccc(-c3ccccc3)cc2)C(=O)CC1N(C)C chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LFLWDIBNVNUCMS-UHFFFAOYSA-N CNC1CC(=O)C(C)(c2ccc(-c3ccccc3)cc2)OC1OC chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KZFJNAHBFGDYJK-UHFFFAOYSA-N COC1OC(C)(c2ccc(-c3ccccc3)cc2)C(=O)CC1N1CCN(C)CC1 chembl_34 5.0 5.0 5.5 [] [] ['Alkaloids'] fungi +OJXUZWPZAHUBKO-UHFFFAOYSA-N COC1OC(C)(c2ccc(-c3ccccc3)cc2)C(=O)CC1N1CCOCC1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +MKLJUWDSHVRLCX-UHFFFAOYSA-N NC(Cc1ccc2ccccc2c1Br)C(=O)O chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QGFVUADZXXJSDI-UHFFFAOYSA-N NC(Cc1ccc(O)cc1Cl)C(=O)O chembl_34 4.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PONNGHZRDCRUDO-UHFFFAOYSA-N NC(Cc1ccc2ccccc2c1Cl)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OFYAYGJCPXRNBL-UHFFFAOYSA-N NC(Cc1cccc2ccccc12)C(=O)O chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OFKFQQUKWXDTLW-MLEOBCGLSA-N COC(=O)CO/N=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DOHRIRCWOAOKHG-ZWNOBZJWSA-N N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OLKPOELWYAHZJE-CZUORRHYSA-N COC(=O)c1cc(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)n[nH]1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WOEDCIDNNJWTOQ-RHSMWYFYSA-N COC(=O)c1cc(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@H]3SC2)nn1C chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WAFJSVJRYUCSTB-UHFFFAOYSA-N CNC(=O)OC1C=CC(=O)C(C)(c2ccc(-c3ccccc3)cc2)O1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NMLVXUQUUQLMIR-GGTNDMGESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccs2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +NEJBFPWOEUZFKI-LDVZLVFZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nccs2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +MQGVYABHJKHFIH-GGTNDMGESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cnccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +LEPOFLZKSNAWAN-ZHLRGWEPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ncccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Alkaloids', 'Terpenoids'] gram-positive +HDHIXPDMZYHFKC-GGTNDMGESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccnn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +XIVHJYPSMCCJCT-MLOZCSCMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccnc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +TUGLCXDNPZXHHN-ZMRSBPIZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 8.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +FZNOAIFQELLRKZ-MLOZCSCMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccncc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Alkaloids', 'Terpenoids'] gram-positive +KELRBTWVTDHIHS-KGTFJIFRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HFWDZXKXUAANFG-QEBHMZMPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(C(=O)OC)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +OWIZYMHSQZWWCM-HMQJICCGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(OC)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +JLGZHEHDDWKBDH-PLQLVBBOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(F)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +GFQOLQIWVXUSEO-HMQJICCGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 8.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +PQOGLGGCWTVYKW-HMQJICCGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(CO)nc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +MENGAYVUMXAGJD-PLQLVBBOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(O)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +OWLSZODKAZOOLP-PLQLVBBOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 8.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +HVZLMATWXCFKLM-QZTUBZDOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(N)nc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +PWILLAFZONLOMW-ZWTYQIKSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(/C=N/O)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Alkaloids', 'Terpenoids'] gram-positive +GFSAKVACHHHGBL-AQAJIOIISA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(/C=N/N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +MRRHGGBCKQERTB-HNBYRCFCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(/C=N/OC)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +KPGQPCJIPWMNSX-BHRDBQQASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(/C=N/OCC)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +RUXXUYBWHZOYEH-QZTUBZDOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc([N+](=O)[O-])cn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 gram-positive +MJKURVCHMPURMO-YEISCXORSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ncccc2[N+](=O)[O-])[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +WEPSFBKEJOUSTB-PKCAYZOISA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(CO)ccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ARCWSPVJTUNURP-DPDIPRBWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ncccc2CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +LIMMHTFHJDWZIV-DPDIPRBWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ncccc2C#N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +KMXCEVXMRNMXTQ-PKCAYZOISA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(C#N)ccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +YJWHLAKYSQPYJY-QZTUBZDOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccc(N)cn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YVACJVDRBNHRLC-YEISCXORSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ncccc2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LTYYVHXJGXTELW-RZQIOTKSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(/C=N/O)ccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +FYBFNDFCQSJWKT-XECSQDTBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cc(/C=N/N)ccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +FXXGOHMIHWTRJJ-PLQLVBBOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccncc2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +CHDXDXUMBIWITH-QZTUBZDOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccnc(N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +NHIRDZXMLHEPBM-HMQJICCGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccncc2CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Alkaloids', 'Terpenoids'] gram-positive +HREZBSMCGIYRMW-HMQJICCGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccnc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.5 [] ['Diterpenoids'] ['Alkaloids', 'Terpenoids'] gram-positive +PCFBYIIJEPQVPN-RFJJOMHKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +WDWFTZSOSPERQG-QPWHHDFCSA-N COc1ccc2ncc(F)c(C[C@@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl chembl_34 6.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ABZYWIPKTDETER-OUYXPRKWSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZNSMVFSYAAZDIF-FSEITFBQSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +NFGWHVUWUNYYEU-IWWWZYECSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MAHDPOBJIMAKLY-MQDBWYGVSA-N CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YAHLMROXPWPRMX-LSLOANPCSA-N CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JSFPXRQVNNNGLY-JAUPIYOJSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KWHORXHBUBTMRE-SAVBYNOOSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KSYVMUBWAHXASK-KMACTHOASA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 4.0 4.0 [] [] [] gram-positive +LRLDCOOZYBFBQP-MXGQMUSSSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NLABOKNSQDSLBB-BBOOGXHHSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 5.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +OCDZCOVBPRUIMA-RGZYMCLJSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RZMNRRRXBHUBIV-HHDJFZAOSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KCLBDAFOGVSQBY-MFDNGWNGSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KDFQMISEYMYIPH-IEBLAZNRSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TZEWVWSQYHHNPO-VBANAQDWSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CGAIFBDFAWHMJU-IEBLAZNRSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JAUORPUKEFSALU-CHQNGUEUSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +WQZBHGFFUZOLHB-IIKKYLQPSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RWPRIHQPHUKRBK-IIKKYLQPSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SKRYECVSQLFSEI-ZDCRTTOTSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NORMPCVSJMFHLR-ZQWQDMLBSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QMVMNQBNJCXVDJ-YFMPOEMJSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SRTSSCYJZYXDEZ-MFDNGWNGSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JHQRSEHVRRBVDZ-MXGQMUSSSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YUOKTQOAHLFDBR-MXGQMUSSSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34, spark 5.0 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +SSJYVCDYWWJVOS-GTKRZRNESA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GUUAUGLLPPDRDC-LIAMEOKASA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 5.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GGMDSIKZMYEPOC-ZSDKEGLESA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +TXIVHZNFAJABGN-OPOFQZGBSA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XMBDKNRBVQAIGF-BQYLNSIHSA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WZMBMEVEGSCYMR-WETLZVAFSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NGDYTQLYCVMGDZ-OAVVLNLOSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RQYCDOBULIYVSR-WETLZVAFSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WYMYSXJVUSUECV-QKDODKLFSA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LXOMQSRBXACMIU-AVOKYPESSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IUNLTPHAHVUWSE-AVOKYPESSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SUTQSRTVZGQCLE-ZOXHAYSISA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZAQUJJWYIJFJNA-BQYLNSIHSA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IFLATKYPTRTXNY-GTKRZRNESA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34, spark 5.0 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VPIQJHLGFMTBHY-GTKRZRNESA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34, spark 5.0 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +PTKBQSZMFZGEQA-MYKHETFVSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OFIZTOAGBOZTPU-ZZQLMJRWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@H](C)N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZFHFISKSQOCUMT-BFBJQQLISA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@@H](N)C(C)C)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZJZLJNBPEYEFRB-QUYPDPDHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@@H](N)[C@@H](C)CC)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GLAZWJAYNAGIDC-GBTABNTHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@@H](N)CC(C)C)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UMTLNXMTJDGWEJ-CFDRURKASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@H]3CCCCN3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +PGBSMWWGGGDOEG-WKYMAKHJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)[C@@H]3CCCN3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +SZJQPKSPEHDDNO-HINAHUHVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN(C)C)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +IAKHMNAZDYYUNZ-TYXVSMKASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCCC3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +YKYNOJOHNWMVFE-YSWVDNRSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCCCC3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +AXZSBAUYAJOWGK-DPQYLHIPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC[C@H]3CN)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +LOGWXIGEVNPDLF-DPQYLHIPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC[C@H]3CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +FXMFBCQMGLOOCY-SETFHVLVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CC[C@H](O)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +UXXIISUABJQTJE-OWELSXTPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCCC(CO)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +UCALKYGDSCLCAF-POJKVFINSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCCC(O)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +JCNNVJAIWLPOMY-JETXTKBJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC(O)CC3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +DUEXXGKIXSPADD-HINAHUHVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CNCCO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +HNYOSXJYDRLFAL-SEYXRHQNSA-N O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/SC(=S)N(NC(=O)c2cccnc2)C1=O chembl_34, spark 4.0 4.0 gram-positive +KPVIXBKIJXZQJX-FCEONZPQSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZAPUYNNHHIWZLC-KVSWJAHQSA-N C/C(=N\n1c(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 3.0 3.0 gram-positive +SQXUYICESMKIAP-KZUJHUBCSA-N C/C(=N\n1c(/N=C/c2ccccc2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 3.0 3.0 4.0 acid-fast +QLIHKBPGIMMICQ-PXFBKDBBSA-N C/C(=N\n1c(/N=C/c2ccccc2O)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 3.5 3.0 5.0 acid-fast +DBYVLKBKHSAJIT-PXFBKDBBSA-N C/C(=N\n1c(/N=C/c2cccc(O)c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 3.5 3.25 5.0 acid-fast +DBPGPUDGYQXJRQ-PXFBKDBBSA-N C/C(=N\n1c(/N=C/c2ccc(O)cc2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 3.5 3.75 5.0 acid-fast +QYXOQGOYLRNOTO-ZTYKHXBDSA-N C/C(=N\n1c(/N=C/c2cccc(F)c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 4.0 4.0 5.0 acid-fast +BTNWQFIXSSJXMP-ZTYKHXBDSA-N C/C(=N\n1c(/N=C/c2ccc(F)cc2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 4.0 4.0 5.0 acid-fast +RQSKDYQXMJGRMF-ZTYKHXBDSA-N C/C(=N\n1c(/N=C/c2ccccc2Cl)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 4.0 4.0 6.0 acid-fast +IIAFZSBOJORNAI-ZTYKHXBDSA-N C/C(=N\n1c(/N=C/c2cccc(Cl)c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 4.5 4.0 6.0 acid-fast +CTUBFKMQMLOOCC-ZTYKHXBDSA-N C/C(=N\n1c(/N=C/c2ccc(Cl)cc2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 4.0 4.0 6.0 acid-fast +BFBQCIOGRYZKRL-NPEHXISMSA-N C/C(=N\n1c(/N=C/c2ccccc2C)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 4.0 4.0 5.0 acid-fast +KFZFRZLCTIRGPV-NPEHXISMSA-N C/C(=N\n1c(/N=C/c2cccc(C)c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 4.0 4.0 6.0 acid-fast +DEOQNYQLDWRZMJ-NPEHXISMSA-N C/C(=N\n1c(/N=C/c2ccc(C)cc2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 4.0 4.0 5.0 acid-fast +VBTUYYQBHVTAFW-WXEBXXLGSA-N COc1cccc(/C=N/c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2/N=C(\C)c2nc3ccccc3[nH]2)c1 chembl_34, spark 4.0 3.75 5.0 acid-fast +JVUBMVSZIRWAGQ-WXEBXXLGSA-N COc1ccc(/C=N/c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2/N=C(\C)c2nc3ccccc3[nH]2)cc1 chembl_34, spark 4.0 3.0 5.0 acid-fast +HNYFOWLMVDTDNQ-PXFBKDBBSA-N C/C(=N\n1c(/N=C/c2cccc([N+](=O)[O-])c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 3.5 3.75 5.0 acid-fast +FRZDAVYZNXUSMK-PXFBKDBBSA-N C/C(=N\n1c(/N=C/c2ccc([N+](=O)[O-])cc2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 3.0 3.0 4.0 acid-fast +UKHPPFLQIXHYGI-ZTYKHXBDSA-N C/C(=N\n1c(/N=C/c2cccc(Br)c2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 5.0 5.0 5.0 gram-positive +BMOUVIVJUVHATF-ZTYKHXBDSA-N C/C(=N\n1c(/N=C/c2ccc(Br)cc2)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O)c1nc2ccccc2[nH]1 chembl_34, spark 5.0 4.0 5.0 gram-positive +XAVKDFKONPFVHX-LZYBPNLTSA-N C/C(=N\NC(=O)CC#N)c1nc2ccccc2[nH]1 chembl_34, spark 3.0 3.0 gram-positive +JUMUVORSOIXAJA-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +AIEXZWOFUPNOSS-UHFFFAOYSA-N N=C(N)NCCCC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KKSRVHRTTAGLOI-UHFFFAOYSA-N NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +TZFQTDLCLWNZMG-UHFFFAOYSA-N N=C(N)NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IJOKHUMCSBHFMY-UHFFFAOYSA-N NCCCC(N)C(=O)NC(CCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 5.0 4.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-positive +BSSWMGOUCONPML-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(N)=O chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NKPHVRFZHBYSON-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BDJLRCPUTKIXIC-UHFFFAOYSA-N NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZHIHQOZQVXTGCP-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)c1cccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MVRGBNYVHSINAW-UHFFFAOYSA-N N=C(N)NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C(=O)NC(CCCNC(=N)N)C(N)=O)c1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GBECXUYBJZGUOI-UHFFFAOYSA-N N=C(N)NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)c1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DWMAVXIQKVGAHE-UHFFFAOYSA-N NCCCC(NC(=O)C(CCCN)NC(=O)c1cccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HAHCEWMLKPAGJT-UHFFFAOYSA-N NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(N)=O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FWZNOAGZXBPTAK-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)c1cccc(NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ASTLWLGIGOOVHS-UHFFFAOYSA-N NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)C(CCCN)NC(=O)C(CCCN)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SSWRRTVBAXHNPS-UHFFFAOYSA-N N=C(N)NCCCC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(=N)N)C(N)=O chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +KFBJVRUIAGPASY-UHFFFAOYSA-N N=C(N)NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(N)=O)c1 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WONLLYQJFUFQGV-UHFFFAOYSA-N NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 4.0 4.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-positive +HFVPYRNDBQGEPM-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)c1cccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FCWQACQEIZCHBU-UHFFFAOYSA-N N=C(N)NCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCNC(=N)N)C(=O)Nc1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCNC(=N)N)C(N)=O)c1 chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YUGKODAPQRQKOP-UHFFFAOYSA-N NCCCC(N)C(=O)NC(CCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN)C(N)=O chembl_34 4.0 4.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-positive +WGPYAUIDGHZNCV-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)c1cccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NKQMKGYISZBQQN-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SBPBNLXPAGPURY-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)c1cccc(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 4.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +FUHMEQUNJIKJNL-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C(CCCNC(=N)N)NC(=O)c1cccc(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc2c[nH]c3ccccc23)c1)C(N)=O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YQXFGVUIKJSRQI-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc2ccccc2)c1)C(N)=O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XDWBRMXLRSIJKQ-UHFFFAOYSA-N N=C(N)NCCCC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)Nc1cccc(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(N)=O)c1 chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UVZLGBDUWHDGRU-UHFFFAOYSA-N NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)c1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCN)NC(=O)C(N)Cc2ccccc2)c1)C(N)=O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IJDTVXRKNBFBLO-OLAIZJASSA-N CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +HHULIGBQYWXQSW-KGEMVMTLSA-N CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)OC(=O)CCNC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +PQDIYZGMQUULNQ-KGEMVMTLSA-N CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)OC(=O)CCNC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +RTZWJENDDHDLIV-HXSXYBSHSA-N CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +QLPQJDAFTXMKPG-UHFFFAOYSA-N Cc1cc(Nc2ccc(F)cc2)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RGLGPNCZDNJWQQ-UHFFFAOYSA-N Cc1cc(Nc2ccc(Cl)cc2)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.5 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VXEWFEUFXOBTGQ-UHFFFAOYSA-N Cc1cc(Nc2ccc(Br)cc2)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +SIWDNYDIZCHNKD-UHFFFAOYSA-N Cc1ccc(Nc2cc(C)nc(SCc3nc4ccccc4[nH]3)n2)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +ULFQPFVMAZRKLN-UHFFFAOYSA-N COc1ccc(Nc2cc(C)nc(SCc3nc4ccccc4[nH]3)n2)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +POGDMEBTQJNLIJ-UHFFFAOYSA-N Cc1cc(N(C)Cc2ccccc2)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +RPYQOJORUUVBGC-UHFFFAOYSA-N COc1ccccc1Nc1cc(C)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +JGWNIWBJAJWDPP-UHFFFAOYSA-N Cc1cc(N2CCNCC2)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LVNSINITYJLNEB-UHFFFAOYSA-N Cc1cc(NCCO)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UZRLULSJBYEOMR-UHFFFAOYSA-N Cc1cc(N(CCO)CCO)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PCYFTKZAGBOOMK-UHFFFAOYSA-N Cc1cc(Nc2cccc(C(F)(F)F)c2)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ATZNIPSIJNREPY-UHFFFAOYSA-N Cc1cc(NNC(N)=S)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WFZZXPTXJNMDFI-UHFFFAOYSA-N Cc1cc(NC(C)C)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +WMBIDGNYGGNUQP-UHFFFAOYSA-N Cc1cc(N2CCCCC2)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HOPSWRXLZCHSEO-UHFFFAOYSA-N Cc1cc(N2CCOCC2)nc(SCc2nc3ccccc3[nH]2)n1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FILRKGABSWNNBZ-XIQAFSPCSA-N CC1=C(/C=C/CC(O)/C=C\C=C\C(C)=C\C=C\C(C)C(O)C(C)CCc2ccccc2)OC(C)(O)C1=O chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +GPQHHXQFVXQFFW-QCSLTFAHSA-N CC(/C=C/CCCC/C=C/c1oc(=O)c(C)c(O)c1C)=C\C=C\C(C)C(O)C(C)CCc1ccccc1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +MIAFZKLMKAAMTE-GCJKJVERSA-N Cc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C23C(=O)c2ccccc2C3=O)cc1 chembl_34 3.5 4.0 gram-negative +DIEVRMNUPOJDCJ-UTKZUKDTSA-N Cc1ccc([C@H]2[C@@H]3CCC=C3C(C#N)=C(N)C23C(=O)c2ccccc2C3=O)cc1 chembl_34 4.0 4.0 gram-positive +XXPJEWHDMOLTBC-XXBNENTESA-N Cc1ccc([C@H]2[C@@H]3CCCCC=C3C(C#N)=C(N)C23C(=O)c2ccccc2C3=O)cc1 chembl_34 4.0 4.0 gram-positive +CWDBAZIZODRAIK-QVKFZJNVSA-N N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2F)[C@@H]2CCCC=C12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QIGXXVYUIXDNPL-JLTOFOAXSA-N N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2F)[C@@H]2CCC=C12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DIQRGEDYIHWAPJ-GCJKJVERSA-N N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCCC=C12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SKCRLACPHLJCMC-BWKNWUBXSA-N N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2cccc3ccccc23)[C@@H]2CCCC=C12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AETSDJPNNSGILM-BEFAXECRSA-N N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccoc2)[C@@H]2CCCC=C12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OYLMAHKZDOCGAD-AUUYWEPGSA-N N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2cccs2)[C@@H]2CCCC=C12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OBGZVHYYLHROOS-WSUBETFTSA-N Cc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)[C@]23C(=O)Nc2ccccc23)cc1 chembl_34 3.5 3.0 gram-positive +VAPDZVUSCFUHDJ-FRPAHBMMSA-N Cc1ccc([C@H]2[C@@H]3CCCCC=C3C(C#N)=C(N)[C@]23C(=O)Nc2ccccc23)cc1 chembl_34 4.0 4.0 gram-positive +UTSNHOJQYSPONU-YFMCZXFPSA-N N#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2ccccc2F)[C@@H]2CCCC=C12 chembl_34 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MAPNEGRRFCTBJR-QATBIIFWSA-N N#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCC=C12 chembl_34 3.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YWLJZQSCQPRJAW-QATBIIFWSA-N N#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2ccc(Br)cc2)[C@@H]2CCCC=C12 chembl_34 3.5 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LEWUCGHAXXQMLV-AHCMPFEKSA-N N#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2cccc3ccccc23)[C@@H]2CCCC=C12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NPELVAUVLXFACR-JSVDNDDVSA-N N#CC1=C(N)[C@]2(C(=O)Nc3ccccc32)[C@@H](c2cccs2)[C@@H]2CCCC=C12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MODZZTVWSIBGCJ-UTKZUKDTSA-N COc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C23C(=O)CCCC3=O)cc1 chembl_34 4.0 4.0 gram-positive +GKKBSDVFHBWLHX-AUWJEWJLSA-N Cc1cc(Cl)ccc1-c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)o1 chembl_34 6.0 [] [] [] gram-positive +LJULDSOBAASCOQ-ZSOIEALJSA-N O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC1=S chembl_34 7.0 [] [] [] gram-positive +UWVBRFLHJGPWIM-UHFFFAOYSA-N COc1ccc(NC(=O)CN(C)CC(O)Cn2c(=O)c3ccccc3n(C)c2=O)cc1.Cl chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AOLKDGSVTLHKLR-UHFFFAOYSA-N CN(CC(=O)NCc1ccccc1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZFYXSVBQGPVKOU-UHFFFAOYSA-N Cc1ccc(NC(=O)CN(C)CC(O)Cn2c(=O)c3ccccc3n(C)c2=O)cc1.Cl chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QHWOFDQNQGVRIE-UHFFFAOYSA-N CN(CC(=O)Nc1ccccc1Cl)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AIEXPYHKDXGYEY-UHFFFAOYSA-N CN(CC(=O)Nc1ccc(Cl)cc1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PYWOQKHMDWOUGO-UHFFFAOYSA-N CN(CC(=O)Nc1ccc(C(F)(F)F)cc1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QGHKULHDYPRYFT-UHFFFAOYSA-N CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 5.0 fungi +RPCRVHNRZXYUBP-UHFFFAOYSA-N CN(CC(=O)NCc1ccc(Cl)cc1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MDJMMBHCNMSMOV-UHFFFAOYSA-N CN(CC(=O)Nc1ccc(CC#N)cc1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 5.0 fungi +XHAJYKKNYAWUFL-UHFFFAOYSA-N COC(=O)c1ccccc1NC(=O)CN(C)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KRRXQUSVAVVZKX-UHFFFAOYSA-N CN(CC(=O)Nc1ccccc1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CZYQCYRXVCFIJQ-UHFFFAOYSA-N CN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +MLCCORFNBFYVST-UHFFFAOYSA-N CN(CC(=O)N(C)c1ccccc1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AUSCWZKXFZJYBP-UHFFFAOYSA-N CCN(CC)C(=O)CN(C)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +VCPILQISCVTTBF-UHFFFAOYSA-N CN(CC(=O)N1CCCCC1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VHECNRXEMDMJLF-UHFFFAOYSA-N CN(CC(=O)Nc1ccccc1[N+](=O)[O-])CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 fungi +SWXVTNIDISKLQR-UHFFFAOYSA-N CN(CC(=O)NC(C)(C)C)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +RWCNSPBWZHTYLA-UHFFFAOYSA-N CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.0 fungi +UJUUHUKIHBCBQX-UHFFFAOYSA-N CCCN(CCC)C(=O)CN(C)CC(O)Cn1c(=O)c2ccccc2n(C)c1=O.Cl chembl_34 4.5 [] [] ['Alkaloids'] fungi +OWSHDDDRPBTCSM-WBUYAQKGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(N)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] [] ['Terpenoids'] gram-positive +KKWSXWAMYICQBP-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +RFTYITUCGPANMH-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3cccc(Cl)c3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +XXKXQWPYQJVHOF-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +HHGHBNYPDVPOTK-OQWUGUKPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccccc3OC)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] [] ['Terpenoids'] gram-positive +XXKHGKAMMZSMBB-OQWUGUKPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3cccc(OC)c3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +SAVOKBOZOJZUAU-OQWUGUKPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccc(OC)cc3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +ODPLEFVFDKTXHL-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccccc3N)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +XTZXCTZEHPYKNT-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3cccc(N)c3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 [] [] ['Terpenoids'] gram-positive +PZOYIKGQRCVEQN-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)c3ccc(N)cc3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] [] ['Terpenoids'] gram-positive +QDRGQOBRLJGVRW-LIMYEYARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN(C)C)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PDRLDORGLASJTK-CUHJCYNASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN(CC)CC)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NNHKKNGMWXHLMV-AAINAMGCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN3CCCCC3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PGORYYQILFGZRT-CUHJCYNASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN3CCCC3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +QSJCAILBWRTIIY-CUHJCYNASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN3CCOCC3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +PACNZKGXYUKGGI-AAINAMGCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(NC(=O)CN3CCN(C)CC3)s2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +SULYVXZZUMRQAX-NSHDSACASA-N O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IRNRTVCIXBMKKB-CYBMUJFWSA-N N#Cc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cn1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZHHMPFXXCBIODF-LLVKDONJSA-N N#Cc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)c(F)c2F)cn1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AHAMSKDJURRXIG-CYBMUJFWSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(N3CCOC3=O)nc2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +HLMKLPMYVDDOLM-LLVKDONJSA-N O=C1OCCN1c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)c(F)c2F)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KIRZBXHLFVXBMT-SNVBAGLBSA-N Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)c(F)c3F)cn2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RWBJLSOJURMSLP-LBPRGKRZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DWURJKFVKJZTNV-NSHDSACASA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UJGRAOLFQGLXIR-JTQLQIEISA-N COC(=O)NC[C@H]1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IRRLJLGSIBVBDR-NSHDSACASA-N O=C1C=CN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)c(F)c2F)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VOYUFCWZRAACFB-GFCCVEGCSA-N O=C1C=CN(c2ccc(N3C[C@H](COc4ccon4)OC3=O)c(F)c2F)CC1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GTIOYJKSDBQCJY-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C=CC(=O)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BEDCQCIXBARHDY-IURPHOMFSA-N C=C1C(=O)[C@]23[C@H](OC(=O)CCCCCCC)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +RSTRFKGGEILOJO-GTHZCJEXSA-N C=C1C(=O)[C@]23[C@H](OC(=O)c4cnccn4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O chembl_34 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ZCUUOBQZSQVSTM-KOYUTRGRSA-N C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccccc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +FHCMNOKMXVGBHJ-FJYYNEIWSA-N C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccc(F)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +GDZAHWYEDKONGS-PMCSQKMBSA-N C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccc(OC)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +NKSSMICQDQCZFF-ZMIDINASSA-N C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccc(OC)c(OC)c4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +BIETWOSPBFRAMC-SUVBAOSJSA-N C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc(C(F)(F)F)cc1 chembl_34 5.0 ['Secokaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +NROUEXPQHRKWTE-ITHORUHESA-N C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccccc1 chembl_34 4.5 ['Secokaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +JPKAWTACXPRDMW-OBLBEHCZSA-N C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc(F)cc1 chembl_34 5.0 ['Secokaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +LZQYETBDOVEBAV-MSFLOMACSA-N C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc(OC)cc1 chembl_34 4.5 ['Secokaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +RGDLMCLSYBVVIM-BPXGTKEFSA-N C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(C)=O chembl_34 4.0 ['Secokaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +FLQITQFDGPUILE-LJSMDWFQSA-N C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc(F)cc1 chembl_34 4.5 ['Secokaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +HWOSDYZDAJXPOX-KFAATASNSA-N C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccccc1 chembl_34 5.0 ['Secokaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +WDQNBMMUGWNIHA-JABBBEECSA-N C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1ccc(F)cc1 chembl_34 5.0 ['Secokaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +RNNJCISCJPNSLL-FRJRFPKOSA-N C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccc(F)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O chembl_34 4.5 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +DJQLJZNVICMJRV-VPKUEDJQSA-N C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O chembl_34 4.5 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +VQLKTFLBGZYGKH-HTWGZDKYSA-N C=C1C(=O)[C@]23[C@H](OC(=O)/C=C/c4ccc(F)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O chembl_34 4.5 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +NWIPSLSBSGSKGW-CABCVRRESA-N CC(C)CO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCCl)nn2)O1 chembl_34 5.0 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +UCFDILKXNMBXQQ-CVEARBPZSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCCl)nn2)O1 chembl_34 5.0 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +RQSUQHXQVYGOIS-UHFFFAOYSA-N Nc1nc(OCc2cn(-c3n[nH]c4nc(C(F)(F)F)ccc34)nn2)cc(C(F)(F)F)n1 chembl_34 5.0 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +WRZZZVHXALKVLX-UHFFFAOYSA-N C=CCn1nc(-n2cc(COc3cc(C(F)(F)F)nc(N)n3)nn2)c2ccc(C(F)(F)F)nc21 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +AWGMESHVASXKCK-UHFFFAOYSA-N CCCCCCCCCCn1nc(-n2cc(COc3cc(C(F)(F)F)nc(N)n3)nn2)c2ccc(C(F)(F)F)nc21 chembl_34 5.0 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +QWPPJCVULQOLMM-UHFFFAOYSA-N CCOC(=O)Cn1nc(-n2cc(COc3cc(C(F)(F)F)nc(N)n3)nn2)c2ccc(C(F)(F)F)nc21 chembl_34 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +UNWXYSZFTJIYLD-CABCVRRESA-N CCCCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCCl)nn2)O1 chembl_34 5.0 5.5 [] [] ['Amino acids and Peptides'] fungi +SJALDZOXNCXCPE-UXHICEINSA-N CCCCCCCCc1cn(C[C@H]2O[C@H](OCCCC)C=CC2=O)nn1 chembl_34 5.0 5.0 [] [] ['Amino acids and Peptides'] fungi +FUNOKGCTXNLBSB-CABCVRRESA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCBr)nn2)O1 chembl_34 5.0 4.0 5.0 [] [] ['Amino acids and Peptides'] fungi +CSTSMYOUYIOCJC-ZBFHGGJFSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(C(C)(C)C)nn2)O1 chembl_34 5.0 5.0 [] [] ['Amino acids and Peptides'] fungi +GWCKAKFWWJBMSY-MOPGFXCFSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(-c3ccccc3)nn2)O1 chembl_34 5.0 4.0 5.0 [] [] [] fungi +ZGHRRADNJAVQQW-MOPGFXCFSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(-c3ccc(F)cc3)nn2)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +KIZXNHSQJHRBIR-MSOLQXFVSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(C3CCCC3)nn2)O1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +HJIWAXHLPDTSLZ-CVEARBPZSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(C3CC3)nn2)O1 chembl_34 5.0 5.0 [] [] [] fungi +QPMZDEAWFHGWMX-YADHBBJMSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCN3C(=O)c4ccccc4C3=O)nn2)O1 chembl_34 5.0 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CATJDIBVFNGRDC-OLZOCXBDSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2ccnn2)O1 chembl_34 5.0 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +PIFAMBZZSXRRLF-UXHICEINSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCn3cc(C4CC4)nn3)nn2)O1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MPQIOTAWBDNRDW-PKTZIBPZSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCn3cc(-c4ccccc4)nn3)nn2)O1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YNRFWCFYAQGXNC-RTWAWAEBSA-N CCCCCCCCc1cnnn1C[C@H]1O[C@H](OCCC(C)C)C=CC1=O chembl_34 5.0 4.0 5.0 [] [] ['Amino acids and Peptides'] fungi +VIUVACJPOBBGRF-KGLIPLIRSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(C=O)nn2)O1 chembl_34 4.0 4.0 5.0 [] [] ['Amino acids and Peptides'] fungi +VQESVGRHEQCINM-UXHICEINSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCCOC(=O)C(C)(C)C)nn2)O1 chembl_34 5.0 4.0 5.0 [] [] ['Amino acids and Peptides'] fungi +FTKLQKPBDWVNOK-OUOOCPCMSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(COCC34CC5CC(CC(C5)C3)C4)nn2)O1 chembl_34 6.0 4.0 5.0 [] [] ['Terpenoids'] gram-positive +XBIKPGMZIPRNRZ-HBMCJLEFSA-N CCCCCCCCc1cn(C[C@H]2O[C@H](OCCC(C)C)C=C[C@@H]2O)nn1 chembl_34 4.5 [] [] [] fungi +PKMXBFCYOXTRPJ-MSOLQXFVSA-N CCCCCc1cn(C[C@H]2O[C@H](OCCC(C)C)C=CC2=O)nn1 chembl_34 5.0 6.0 5.5 [] [] ['Amino acids and Peptides'] gram-negative +AOEZPHIDIWOEQC-MOPGFXCFSA-N CCCCCCc1cn(C[C@H]2O[C@H](OCCC(C)C)C=CC2=O)nn1 chembl_34 5.0 6.0 5.0 [] [] ['Amino acids and Peptides'] gram-negative +GAWQVHIKZPNWPR-RTWAWAEBSA-N CCCCCCCCc1cn(C[C@H]2O[C@H](OCCC(C)C)C=CC2=O)nn1 chembl_34 6.0 6.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +JCJJKTFMUQRPHY-SJORKVTESA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCC=O)nn2)O1 chembl_34 4.0 5.0 [] [] ['Amino acids and Peptides'] fungi +ATRKWWRCXBDCOH-MSOLQXFVSA-N CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(-c3ccccn3)nn2)O1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +TZBIUCPIYRLSRY-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)C1=C(N(C)C)C(=O)N(c2ccccc2)C1=O chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FXYYQGGIZJRYCW-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)C1=C(N(C)C)C(=O)N(c2ccc(Br)cc2)C1=O chembl_34, spark 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OKRCCEDEKPXQFP-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)C1=C(N(C)C)C(=O)N(c2ccc(F)cc2)C1=O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HENPLOAAXQTCNO-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)C1=C(N(C)C)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PKELUVZIDXYOKU-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)C1=C(N(C)C)C(=O)N(c2cccc(Cl)c2)C1=O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OKYDJIRKVCVHTF-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)C1=C(N(C)C)C(=O)N(c2ccccc2Cl)C1=O chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +RHDBVUMQQFMMQM-UHFFFAOYSA-N CCOP(=O)(OCC)C(O)C1=C(N(C)C)C(=O)N(c2ccc(Cl)cc2)C1=O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] fungi +NBGOQUKSSZOVOU-UHFFFAOYSA-N COc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ZACXSFNHRGSGEK-UHFFFAOYSA-N N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +PNPDBMVLOYDSJD-UHFFFAOYSA-N Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)CC2)cc1C#N chembl_34 7.0 acid-fast +KUAZYFBXEKPOMK-UHFFFAOYSA-N Cc1ncc(CNC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1C#N chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FUGKEVWBNIYVLF-UHFFFAOYSA-N COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1 chembl_34 7.0 acid-fast +YFMQHUHDMJCXEB-UHFFFAOYSA-N COc1ccc2c(ccc(=O)n2CCN2CCC(NCc3cnc(C)c(C#N)c3)CC2)n1 chembl_34 5.0 acid-fast +LVXBUMWPFFTWIQ-UHFFFAOYSA-N COc1cc(C#N)c2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1 chembl_34 8.0 acid-fast +KTXPVNWIGGZAFK-UHFFFAOYSA-N COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)c4cnc(C)c(C#N)c4)CC3)c2c1 chembl_34 7.0 acid-fast +YNFJCLBTMRTMBB-UHFFFAOYSA-N COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(OC)c(C#N)c4)CC3)c2c1 chembl_34 7.0 acid-fast +LTEIHSGLROBHGJ-UHFFFAOYSA-N COc1cnc2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)n4)CC3)c2c1 chembl_34 6.0 acid-fast +IIJVDKDQMHKCMR-UHFFFAOYSA-N COc1ccc2ncc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2n1 chembl_34 7.0 acid-fast +OKHVIXOIPCOUGH-UHFFFAOYSA-N COc1cnc2ncc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1 chembl_34 7.0 acid-fast +MCTQBSWUEFTRJD-XZOQPEGZSA-N Cc1ncc(CN[C@@H]2CCN(CCn3c(=O)ccc4ccc(C#N)cc43)C[C@@H]2F)cc1C#N chembl_34 7.0 acid-fast +VRBWHVVDAHGDLJ-VQTJNVASSA-N Cc1ncc(CN[C@@H]2CCN(CCn3c(=O)ccc4ncc(F)cc43)C[C@@H]2F)cc1C#N chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JPVZGUIKEVQAFO-LEWJYISDSA-N COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](F)C3)c2c1 chembl_34 7.0 acid-fast +OHIOJSPSCYOMGV-VWNXMTODSA-N COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](OC)C3)c2c1 chembl_34 7.0 acid-fast +ALQSLGJWIKQNFA-DLBZAZTESA-N O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(F)cc54)C[C@@H]3F)nc2N1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ALQSLGJWIKQNFA-SJORKVTESA-N O=C1COc2ccc(CN[C@H]3CCN(CCn4c(=O)ccc5ncc(F)cc54)C[C@H]3F)nc2N1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +SQKKZLYGFLBUKP-ZWKOTPCHSA-N COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SQKKZLYGFLBUKP-MSOLQXFVSA-N COc1cnc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](F)C3)c2c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FRQJCTQIGUEVKQ-KNQAVFIVSA-N COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](OC)C3)c2c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +SZBZIQPXEYKCIU-GLAUJVQGSA-N CCCCCCCCCCCCCCC[C@H](NC(C)=O)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +JETOYLUGVZFQIU-UTSFAYMBSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.75 [] [] ['Alkaloids'] gram-negative +FLRSYFCQCDVYLY-HFPKPIEXSA-N CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +NHTNVZGGPQXDAQ-JNAVYHRLSA-N CCCCCCCCCCCCCCCCC(=O)NCCCN[C@H](C(=O)NCCCCNC(=N)N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +QEKKUNUXIMKDLL-MRCQTNNTSA-N CCCCCCCCCCCCCCCCNC(=O)[C@@H](NCCCNC(=O)[C@@H](N)CCCNC(=N)N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.75 [] [] ['Alkaloids'] gram-negative +IVLLYVHPQICQOP-DGFWJBBESA-N CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCN[C@H](C(=O)NCCCCNC(=N)N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RRTIONDZEJYWBN-VDXVSALRSA-N CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YRFIMCLOSSTWKU-BYHRGDNHSA-N CCCCCCCCCCCCCCC[C@H](N)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +ZCBJOOJQGBDUPI-LSDUYNMASA-N CCCCCCCCCCCCCCC[C@H](NC(=O)c1ccnnc1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +DVDZYJSGSALDPT-LOSXSJBWSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)c1ccccn1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +DNICEMDMOOALBH-LOSXSJBWSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)c1cccnc1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +CILSKWDDKMCRNW-LOSXSJBWSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)c1ccncc1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +QOUPZTOCIBWSOZ-OHVRRLOISA-N CCCCCCCCCCCCCCC[C@H](NC(=O)c1cnccn1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +BMEGKDJHIAQGOF-SNHWRDITSA-N CCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +IWKKRNUVSHNOBS-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl chembl_34 7.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WDWFTZSOSPERQG-JKLZSTNZSA-N COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.Cl chembl_34 7.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KATXISAMZZHEJN-AWCRTANDSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GWZQEWATPZCJPI-CUPIEXAXSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IXQVKMNUCGZCFV-QSGMGGARSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CJDJLYWVIYPDQA-HRBFTXTFSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XRZOPINPKNXYFB-IBUUYIBASA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QMHCWDVPABYZMC-MYPRUECHSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QNSCRBMUSABTLA-AFCPLLRFSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(/C=N/O)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MCDYEFFAFNMJFD-PRGPMLBASA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)C=O chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +DKKDDICXRPRUIF-HUJQSLCVSA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)/C=N\O chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +BJOSUQBWUJXBJR-XALYWJNHSA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)/C=N/NC(N)=S chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +HQSQNRUCTUVLNR-HXUWFJFHSA-N O=[N+]([O-])c1ccc(N2CN3C(=C(O)[C@H]2c2cccc([N+](=O)[O-])c2)Nc2ccccc23)cc1 chembl_34 5.0 acid-fast +OYRPOXGGJUZUTK-LJQANCHMSA-N OC1=C2Nc3ccccc3N2CN(c2c(Cl)cccc2Cl)[C@@H]1c1cccc(O)c1 chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BCLHLRCMMKFCCF-JOCHJYFZSA-N Cc1cccc(C)c1N1CN2C(=C(O)[C@H]1c1ccc(O)cc1)Nc1ccccc12 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SSQIVYGVXABMGJ-AREMUKBSSA-N COc1ccc(N2CN3C(=C(O)[C@H]2c2cccc(-c4ccccn4)c2)Nc2ccccc23)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VGXHJAQPXNPJKF-OAQYLSRUSA-N COc1ccccc1N1CN2C(=C(O)[C@H]1c1ccccc1O)Nc1ccccc12 chembl_34 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RGBNIJKBSKAZHP-HXUWFJFHSA-N OC1=C2Nc3ccccc3N2CN(c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccc(Cl)cc1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UTIXGRGDYJIQDE-XMMPIXPASA-N Cc1ccc([C@@H]2C(O)=C3Nc4ccccc4N3CN2c2c(C)cccc2C)c(N)c1C chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WLBKCBZINBAYHD-HXUWFJFHSA-N O=[N+]([O-])c1ccc(N2CN3C(=C(O)[C@H]2c2ccccc2[N+](=O)[O-])Nc2ccccc23)cc1 chembl_34 4.0 acid-fast +QYWYPGMREGSYDO-OAQYLSRUSA-N COc1ccccc1[C@@H]1C(O)=C2Nc3ccccc3N2CN1c1cc(Cl)cc(Cl)c1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BJOJRMOVMBQJIE-JOCHJYFZSA-N COc1ccc([C@@H]2C(O)=C3Nc4ccccc4N3CN2c2ccc(OC)cc2)cc1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QLEGAIXOPYMYBJ-HSZRJFAPSA-N COc1ccccc1[C@@H]1C(O)=C2Nc3ccccc3N2CN1c1c(C)cccc1C chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NLBOEBXCGXCIAI-HXUWFJFHSA-N OC1=C2Nc3ccccc3N2CN(c2ccc(Br)cc2)[C@@H]1c1ccc(O)cc1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DWZRKYXQPRVUSS-HXUWFJFHSA-N O=[N+]([O-])c1ccc([C@@H]2C(O)=C3Nc4ccccc4N3CN2c2ccc(Cl)cc2)cc1 chembl_34 4.0 acid-fast +LFDZJHYRMCBZCV-JOCHJYFZSA-N COc1ccc([C@@H]2C(O)=C3Nc4ccccc4N3CN2c2cc(Cl)cc(Cl)c2)cc1OC chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MIJKHXZNXMZGBW-KAFYOKIGSA-N C/C=C(/CO)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C chembl_34 4.0 4.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +RYTJPETYMIDGOV-IOXWVMHTSA-N C/C=C(/CO)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C chembl_34 5.0 5.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +XOQQMHWZRICZPV-XBCTYBCVSA-N C=C(CO)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C chembl_34 5.0 5.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +CWMOWQZTEGRBHX-QFNDOPATSA-N CC1=C2[C@@H](O)[C@]3(C)[C@@H](C)CC[C@H]4O[C@]43C[C@@]2(O)OC1=O chembl_34 4.0 4.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +UWDXYEATJAHOGO-DBKVLCLLSA-N CC(=O)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C chembl_34 4.5 ['Noreremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +DVTGOUULAGTLMM-REAQECSSSA-N CC(=O)C1=C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C chembl_34 5.0 ['Noreremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +ZKCQEFJHWRKVMG-SFHVURJKSA-N COc1c(CN2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)ccc(C(=O)O)c1Oc1cccc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CFELMOUQZGRYTG-KRWDZBQOSA-N Cc1cn([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +LWVFVEIAPUMILP-AVRDEDQJSA-N CC[C@@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1OC)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XVPXLXHJBOCGDG-CVDCTZTESA-N CCC[C@@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1OC)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JZHGXKCQSQSQTR-LAUBAEHRSA-N CC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1F)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JZHGXKCQSQSQTR-UWJYYQICSA-N CC[C@@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1F)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +RGOMHIMTPXBDPH-PGRDOPGGSA-N CCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1F)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RGOMHIMTPXBDPH-AVRDEDQJSA-N CCC[C@@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1F)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IYCZAWHAUDFBFO-WMZHIEFXSA-N Cc1cn([C@H]2CCCN([C@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IYCZAWHAUDFBFO-CVDCTZTESA-N Cc1cn([C@H]2CCCN([C@@H](CC(C)C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZQFUWPRQPCRAAQ-VNINRLMRSA-M CC1(C)CCC[C@]2(C)[C@H]3CC/C(=C\OS(=O)(=O)[O-])[C@H](CCc4ccoc4)[C@@]3(C)CC[C@@H]12.CN(C)c1n(C)c(=O)c2c([n+]1C)N(C)CN2C chembl_34 5.0 5.5 gram-negative +UKMJDUOALFBCNG-DOQNHBARSA-M C[C@H](C(=O)O)N1CC=C(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)C1=O.[Na+] chembl_34 4.0 gram-negative +NHIZKUZVIUXLDI-LBLAKHEXSA-M C[S+]([O-])CCCN1CC=C(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)C1=O.[Na+] chembl_34 4.0 gram-negative +ZCEAEHBMGXVYKZ-QFFBPWKRSA-M CC(C)[C@@H](C(=O)O)N1CC(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)=CC1=O.[Na+] chembl_34 4.0 gram-negative +GLCZIXBKHCYBKP-IWYJCYMQSA-N C=C/C=C/CC/C=C/C=C/C=C/CC/C=C/[C@H](O)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@H](O)C(=C)CC[C@@H](O)[C@H]2C[C@@H](O)[C@@H](O)[C@H]([C@@H](O)[C@H](O)/C=C(\C)CCC(O)CC(O)C(O)C(C)CC(O)C(O)CC(C)CCC(O)CC(=O)CC(O)CCCC(O)CCCCC(O)CO)O2)C[C@@H](O)[C@H]1O chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +XOXWQYJZGFWCNY-UHFFFAOYSA-N Cc1ccc(C2=CC(c3cc4cc(Cl)ccc4nc3Cl)NC(SCCC#N)=N2)cc1 chembl_34, spark 5.0 4.0 3.0 6.0 acid-fast +UNVFTGBLWFNTKT-UHFFFAOYSA-N N#CCCSC1=NC(c2cccc(O)c2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 4.0 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +PLGORFFIJSUJJK-UHFFFAOYSA-N N#CCCSC1=NC(c2ccc(O)cc2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 5.0 4.25 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +JGEKFZYOMUTTOS-UHFFFAOYSA-N COc1cccc(C2=CC(c3cc4cc(Cl)ccc4nc3Cl)NC(SCCC#N)=N2)c1 chembl_34, spark 4.0 4.0 3.0 5.0 acid-fast +CBHMBJRBJVBPGD-UHFFFAOYSA-N COc1ccc(C2=CC(c3cc4cc(Cl)ccc4nc3Cl)NC(SCCC#N)=N2)cc1 chembl_34, spark 5.0 5.0 4.0 7.0 acid-fast +VINORUCWYVEMRZ-UHFFFAOYSA-N N#CCCSC1=NC(c2ccccc2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 4.0 3.25 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AAFFXWMBRDMEFN-UHFFFAOYSA-N N#CCCSC1=NC(c2cccc(Cl)c2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 3.5 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JHVXZRBTPSDWIU-UHFFFAOYSA-N N#CCCSC1=NC(c2ccc(Cl)cc2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 3.5 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GKHGRSSTTBDUGU-UHFFFAOYSA-N N#CCCSC1=NC(c2cccc(F)c2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 4.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XQKDUOLHIVLWIB-UHFFFAOYSA-N N#CCCSC1=NC(c2ccc(F)cc2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 3.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +DRYSNHUAXRIORW-UHFFFAOYSA-N Cc1cccc(C2=CC(c3cc4cc(Cl)ccc4nc3Cl)NC(SCCC#N)=N2)c1 chembl_34, spark 4.0 4.0 3.0 gram-positive +JXCPTNNHTVKUGH-UHFFFAOYSA-N N#CCCSC1=NC(c2cccc([N+](=O)[O-])c2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 3.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +CKDAEKYBZNLAST-UHFFFAOYSA-N N#CCCSC1=NC(c2ccc([N+](=O)[O-])cc2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 3.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SROBMDCEORNGMR-UHFFFAOYSA-N N#CCCSC1=NC(c2cccc(Br)c2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 3.0 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +RPYPZCHFPQFPQV-UHFFFAOYSA-N N#CCCSC1=NC(c2ccc(Br)cc2)=CC(c2cc3cc(Cl)ccc3nc2Cl)N1 chembl_34, spark 3.5 3.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZRJVNWVSUHZFEI-UHFFFAOYSA-N Clc1cccc(B(Oc2ccc(Cl)c3cccnc23)c2cccc(Cl)c2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CEENZRDMDAYMNY-PLVJLUHVSA-N Cc1c2oc3c(C)ccc(C(=O)Nc4cccc(CN[C@@]5(C)C[C@H](O[C@H]6[C@H](Oc7c8cc9cc7Oc7ccc(cc7Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]9C(=O)N[C@H]7C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c9cc(O)cc(O)c9-c9cc7ccc9O)[C@H](O)c7ccc(c(Cl)c7)O8)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@@H](C)[C@H]5O)c4)c3nc-2c(C(=O)Nc2cccc(CN[C@@]3(C)C[C@H](O[C@H]4[C@H](Oc5c6cc7cc5Oc5ccc(cc5Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]7C(=O)N[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c7cc(O)cc(O)c7-c7cc5ccc7O)[C@H](O)c5ccc(c(Cl)c5)O6)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@@H](C)[C@H]3O)c2)c(N)c1=O chembl_34 4.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NYDYVXUJFDPQHP-RTUQONGHSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(NC(=O)c4ccc(C)c5oc6c(C)c(=O)c(N)c(C(=O)Nc7cccc(CN[C@@]8(C)C[C@H](O[C@H]9[C@H](Oc%10c%11cc%12cc%10Oc%10ccc(cc%10Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]%12C(=O)N[C@H]%10C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c%12cc(O)cc(O)c%12-c%12cc%10ccc%12O)[C@H](O)c%10ccc(c(Cl)c%10)O%11)O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@@H](C)[C@H]8O)c7)c-6nc45)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 gram-positive +LAWPYBAGGNTRRL-GMIQPRNGSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3c4oc5c(CN[C@@]6(C)C[C@H](O[C@H]7[C@H](Oc8c9cc%10cc8Oc8ccc(cc8Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]%10C(=O)N[C@H]8C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c%10cc(O)cc(O)c%10-c%10cc8ccc%10O)[C@H](O)c8ccc(c(Cl)c8)O9)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@@H](C)[C@H]6O)cccc5nc-4cc(N)c3=O)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 gram-positive +OZAVUPQTMKGWOX-XDBPNTIRSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc4cccc(NC(=O)c5c6nc7c(C(=O)Nc8cccc(CNC(=O)[C@H]9NC(=O)[C@H]%10NC(=O)[C@H](NC(=O)[C@@H]%11NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c%12ccc(c(Cl)c%12)Oc%12cc%11cc(c%12O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O[C@H]%11C[C@](C)(N)[C@H](O)[C@H](C)O%11)Oc%11ccc(cc%11Cl)[C@H]%10O)c%10ccc(O)c(c%10)-c%10c(O)cc(O)cc%109)c8)ccc(C)c7oc-6c(C)c(=O)c5N)c4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 gram-positive +HZDHTDODCDVAKB-GMIQPRNGSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc4c5oc6c(CNC(=O)[C@H]7NC(=O)[C@H]8NC(=O)[C@H](NC(=O)[C@@H]9NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c%10ccc(c(Cl)c%10)Oc%10cc9cc(c%10O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]9C[C@](C)(N)[C@H](O)[C@H](C)O9)Oc9ccc(cc9Cl)[C@H]8O)c8ccc(O)c(c8)-c8c(O)cc(O)cc87)cccc6nc-5cc(N)c4=O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 gram-positive +UHSZSFOGRTVGJB-UHFFFAOYSA-N C=C(C)CNC(=N)NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FJGFUKYNIJAKTO-UHFFFAOYSA-N N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RNAJQLWJALIEBH-UHFFFAOYSA-N O=C1CC(c2c[nH]c3ccccc23)Sc2ccc(F)cc21 chembl_34 4.0 [] [] ['Alkaloids'] fungi +TXLYEHBACMGOMX-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)CC(c1c[nH]c3ccccc13)S2 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WZESXKIADXVSGI-UHFFFAOYSA-N O=C1CC(c2c[nH]c3ccccc23)Sc2ccc(Cl)cc21 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XHFTYCNSGMIZMQ-UHFFFAOYSA-N O=C1CC(c2c[nH]c3ccc(Cl)cc23)Sc2ccc(Cl)cc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SGHDHKJTMKYTQB-UHFFFAOYSA-N Cn1cc(C2CC(=O)c3cc(Cl)ccc3S2)c2ccccc21 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GZHWNEMQQRXPAC-UHFFFAOYSA-N O=C1CC(c2c[nH]c3ccccc23)Sc2c(F)cccc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +IMMHQMDYDQPWNY-UHFFFAOYSA-N O=C1CC(c2c[nH]c3ccc(Cl)cc23)Sc2c(F)cccc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BRNSSJJYTJPYDJ-UHFFFAOYSA-N O=C1CC(c2c[nH]c3ccc(O)cc23)Sc2c(F)cccc21 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HIBLXWIUYPZEES-UHFFFAOYSA-N Cc1cccc2c1SC(c1c[nH]c3ccccc13)CC2=O chembl_34 4.0 [] [] [] fungi +MEWJJFMKKMQDMO-UHFFFAOYSA-N Cc1cccc2c1SC(c1cn(C)c3ccccc13)CC2=O chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HTCYTJBTKANYSX-UHFFFAOYSA-N Cn1cc(C2CC(=O)c3cccc(Cl)c3S2)c2ccccc21 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MZHFCBYTMMKUQL-UHFFFAOYSA-N Cc1cc(C)c2c(c1)C(=O)CC(c1c[nH]c3ccccc13)S2 chembl_34 4.0 [] [] [] fungi +QVEJHGXSADCRGN-UHFFFAOYSA-N Cc1cc(C)c2c(c1)C(=O)CC(c1c[nH]c3ccc(Cl)cc13)S2 chembl_34 5.0 [] [] [] fungi +PCPNAHCUGCNBHW-UHFFFAOYSA-N Cc1cc(C)c2c(c1)C(=O)CC(c1c[nH]c3ccc(O)cc13)S2 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +TVIHTSHGZSDWPE-UHFFFAOYSA-N Cc1cc2c(cc1F)SC(c1c[nH]c3ccccc13)CC2=O chembl_34 4.0 [] [] [] fungi +IZSYAANKLSHRFE-UHFFFAOYSA-N CC1COc2c(N3CCC(=C(F)CN)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZABLFBITSYBRHY-UHFFFAOYSA-N NCC(Cl)=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +FLCYZBVOWWKYRN-UHFFFAOYSA-N CC(CN)=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XQIXCSTWZYMQHK-UHFFFAOYSA-N NCC(F)=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SPBOWKGLVVBEIX-UHFFFAOYSA-N NCC(Cl)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OMJJAQMHMLAXMX-UHFFFAOYSA-N CC(CN)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CLRHJSKYHPZAMO-UHFFFAOYSA-N NCC(F)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HMZJNAZJZTUHNB-UHFFFAOYSA-N NCC=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +YQUSZTPHDPRCJL-UHFFFAOYSA-N CCNCC(Cl)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MIGQQFIPVAVCNF-UHFFFAOYSA-N COc1c(N2CCC(=C(Cl)CN(C)C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LPSLTKZLXPHGDH-UHFFFAOYSA-N COc1c(N2CCC(=C(Cl)CNC(C)C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GTZAGVRBXBWZFW-UHFFFAOYSA-N COc1c(N2CCC(=C(C)CN)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RWUSHHPVVCXZCU-UHFFFAOYSA-N COc1c(N2CCC(=C(F)CN)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BFHOYLDCVPZXDV-UHFFFAOYSA-N NCC(Cl)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FBZNAHNJKSFRHV-UHFFFAOYSA-N NCC(F)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KYHJQOZWEAFWOB-UHFFFAOYSA-N CC(CN)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IZRXJLRILJQNII-JTQLQIEISA-N C[C@H]1COc2c(N3CCC(=C(Cl)CN)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CDXWJZWZGZTZCF-UHFFFAOYSA-N COc1c(N2CCC(=C(Cl)CN)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RIFMONDGQOKULF-UHFFFAOYSA-N CNCC(Cl)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +AKZMNMUPGWZYPW-XNTDXEJSSA-N CC(C)=CCC/C(C)=C/CCC(C)(O)C1Cc2c(O)c(C=O)c(C)c(Cl)c2O1 chembl_34, spark 4.0 4.0 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] fungi +YCTOLKGEIMWJTN-FVXNJELISA-N C/C(=C\Cc1c(O)c(Cl)c(C)c(C(=O)O)c1O)CC/C=C(\C)CCCC(C)(C)O chembl_34, spark 4.0 5.0 4.5 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +UPKGCCJDPUMZAM-XNTDXEJSSA-N CC(C)=CCCC(C)(O)CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C(=O)O)c1O chembl_34, spark 4.0 5.0 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +KRSHXWRHUWEJOO-NCZFFCEISA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C(=O)O)c1O chembl_34, spark 5.0 6.0 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +MACSGDGJDOVGLY-UHFFFAOYSA-N O=C(NC1CCOCC1)c1cn2cc(-c3cnn(CCN4CCOCC4)c3)ccc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UDEHTUIBVYXWNF-UHFFFAOYSA-N O=C(NC1CCOCC1)c1cn2cc(-c3cccc4ncccc34)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XJDWETFWYSOXMV-UHFFFAOYSA-N O=C(NCc1ccc(C(F)(F)F)cc1)c1cn2cc(-c3cnn(CCN4CCOCC4)c3)ccc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UZQGBXQKUUWAJK-UHFFFAOYSA-N O=C(NCc1ccc(C(F)(F)F)cc1)c1cn2cc(-c3cccc4ncccc34)ccc2n1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +AWFOCWYPIDSRDL-UHFFFAOYSA-N O=C(NC1CC1)c1cn2cc(-c3cnn(CCN4CCOCC4)c3)ccc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ILOUVEMQFSOGDK-UHFFFAOYSA-N Cn1cc(-c2ccc3nc(C(=O)NCc4ccc5c(c4)OCO5)cn3c2)cn1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CXGJOBXIXRSJLG-UHFFFAOYSA-N COc1ccccc1-c1ccc2nc(C(=O)NCc3ccncc3)cn2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AKPNEMDFZVFVQL-UHFFFAOYSA-N O=C(NCc1ccncc1)c1cn2cc(-c3ccc(Cl)cc3)ccc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QOHIJVWAZBNTFI-UHFFFAOYSA-N CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(=O)NCc5ccco5)cn4c3)cc2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YVHAOCFQDMCDMJ-UHFFFAOYSA-N O=C(NCc1ccco1)c1cn2cc(-c3cnn(CCN4CCOCC4)c3)ccc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VANIHKBEJKAATN-UHFFFAOYSA-N O=C(NCc1ccco1)c1cn2cc(-c3cccc4ncccc34)ccc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UDSZLXQMYLXHDB-UHFFFAOYSA-N Nc1ncccc1-c1ccc2nc(C(=O)NCc3ccco3)cn2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SIVGZMWSYXWJJL-UHFFFAOYSA-N O=C(NCc1ccc(F)cc1)c1cn2cc(-c3cccc4ncccc34)ccc2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WOPNXFYYLIIHOG-UHFFFAOYSA-N Nc1ncccc1-c1ccc2nc(C(=O)NCc3ccc(F)cc3)cn2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YVIACOHGXMZWCI-UHFFFAOYSA-N Cn1cc(-c2ccc3nc(C(=O)NCc4ccc(F)cc4)cn3c2)cn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AYACAKHPUSXIEB-UHFFFAOYSA-N O=C1NN=C2C=C(c3ccccc3)CC(c3cccc([N+](=O)[O-])c3)C12 chembl_34 6.0 gram-positive +KGHUNBLYUDIRBP-UHFFFAOYSA-N O=C1NN=C2C=C(c3ccc(Br)cc3)CC(c3cccc([N+](=O)[O-])c3)C12 chembl_34 6.0 6.0 fungi +QDQMUJLVINBCIW-UHFFFAOYSA-N O=C1NN=C2C=C(c3ccc(O)cc3)CC(c3cccc([N+](=O)[O-])c3)C12 chembl_34 6.0 6.0 fungi +PORHDQRQNAVRGT-UHFFFAOYSA-N O=C1NN=C2C=C(c3cccs3)CC(c3cccc([N+](=O)[O-])c3)C12 chembl_34 6.5 6.0 7.0 fungi +AHMPTAFNHKBHQV-UHFFFAOYSA-N O=C1ON=C2C=C(c3ccc(O)cc3)CC(c3cccc([N+](=O)[O-])c3)C12 chembl_34 6.0 6.0 6.0 fungi +ZORYLDMOTHBECN-UHFFFAOYSA-N O=C1ON=C2C=C(c3cccs3)CC(c3cccc([N+](=O)[O-])c3)C12 chembl_34 6.0 6.0 6.0 fungi +PKPAPTZUVVHERQ-UHFFFAOYSA-N O=C1ON=C2C=C(c3ccccc3)CC(c3cccc([N+](=O)[O-])c3)C12 chembl_34 6.0 6.0 fungi +INMMEWOAFSOOMT-UHFFFAOYSA-N CCOC(=O)C1C(=O)C=C(c2ccc(O)cc2)CC1c1cccc([N+](=O)[O-])c1 chembl_34 6.0 6.0 fungi +XHZUCXYTXLIPDT-UHFFFAOYSA-N CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1 chembl_34 6.0 6.0 fungi +WBNDHCCBXLRKMM-UHFFFAOYSA-N COc1ccc(C2=CC3=NNC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)cc1 chembl_34 6.0 gram-positive +VXODXQCAMRJLGD-UHFFFAOYSA-N COc1ccc(C2=CC3=NNC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)c(OC)c1 chembl_34 6.0 gram-positive +DVYJCNWIQCVAAV-UHFFFAOYSA-N COc1ccc(C2=CC3=NOC(=O)C3C(c3cccc([N+](=O)[O-])c3)C2)cc1 chembl_34 6.0 gram-positive +KAJXWWGKSGZOBJ-UHFFFAOYSA-N O=C1ON=C2C=C(c3ccc(Br)cc3)CC(c3cccc([N+](=O)[O-])c3)C12 chembl_34 6.0 fungi +CRSBMRJNJIXPFW-UHFFFAOYSA-N CCC(C)NCC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34, coadd_03_01-02-2020 5.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DIAFQPGVESOYBV-UHFFFAOYSA-N CN(CCO)CC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34, spark 5.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VWROENVTHCVTHF-UHFFFAOYSA-N OC(CNCC1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DKJKCAUMSQTYMP-UHFFFAOYSA-N CCN(CC)CC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CSPRAISVRFDZFJ-UHFFFAOYSA-N OCCn1c2ccccc2c2cc(Cl)ccc21 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DUPVGFMKXACAET-UHFFFAOYSA-N OC(CN1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XUBJEDZHBUPBKL-UHFFFAOYSA-N CN(C)CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NWADECSPEHIMSM-UHFFFAOYSA-N CNC(=S)NCC1CN(c2ccc(-c3nc(C)no3)cc2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CSSURDNJAORVRQ-UHFFFAOYSA-N CNC(=S)NCC1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SUGHTVLZFQVRMM-UHFFFAOYSA-N Cc1noc(-c2ccc(N3CC(CNC(N)=S)OC3=O)cc2)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RKVWYXTXEMTMLQ-UHFFFAOYSA-N Cc1noc(-c2ccc(N3CC(CN=C=S)OC3=O)cc2)n1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KYWBXGRAYGAHBC-UHFFFAOYSA-N Cc1noc(-c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FBIKYJKFEGIRBA-UHFFFAOYSA-N Cc1noc(-c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NWADECSPEHIMSM-LBPRGKRZSA-N CNC(=S)NC[C@H]1CN(c2ccc(-c3nc(C)no3)cc2)C(=O)O1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MZSQPTBXWUWNHX-GAJHUEQPSA-N C(=C1c2ccccc2-c2ccccc21)[C@@H]1CCCN2CCCC[C@H]12 chembl_34 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +KMOQDRCMWZQJIO-XJKSGUPXSA-N FC(F)(F)c1cccc(NC[C@@H]2CCCN3CCCC[C@H]23)c1 chembl_34 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +APONJQVTYXVQAO-FXAWDEMLSA-N Cc1ccc(NC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12 chembl_34 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NXUXXYXSCRDZQE-UHFFFAOYSA-N Nc1nc2ccccc2n1CCCOc1ccc(Cl)cc1Cl chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CFAPORKHSYLTMH-UHFFFAOYSA-N Br.CCN(CC)CCn1c(=N)n(CCCOc2ccc(Cl)cc2Cl)c2ccccc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HFRZFQRBHRJPTG-UHFFFAOYSA-M C[n+]1cc2c(cn3c4ccccc4ccc23)c2ccccc21.[I-] chembl_34 5.0 acid-fast +AGPWDHWZOCXKTC-ZSLCMEJMSA-N C/C=C/C1=CC=C/C(=C2\C(=O)CNC2=O)O1 chembl_34 6.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] acid-fast +UBSPKGKFFQKZJB-UHFFFAOYSA-N COC(=O)CCC[N+](=O)[O-] chembl_34 5.0 acid-fast +YSIKHBWUBSFBRZ-UHFFFAOYSA-N COCCC(=O)O chembl_34 4.0 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +IFNCZXWVUDCFKU-UHFFFAOYSA-N CN1Cc2c(cn3c2ccc2ccccc23)-c2ccccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BIBZQFNSUVEVEV-UHFFFAOYSA-N NCCNC(=O)c1c(F)ccc(OCC2COc3ccccc3O2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GFUGFRVFOIZJKX-SECBINFHSA-N NC(=O)c1c(F)ccc(OC[C@H]2COc3ccc(Cl)cc3O2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GFUGFRVFOIZJKX-VIFPVBQESA-N NC(=O)c1c(F)ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)c1F chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +GFUGFRVFOIZJKX-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3ccc(Cl)cc3O2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PPKOVYVRYAIJKH-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3cc(Cl)ccc3O2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ONWRRYZENLWHFH-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3ccccc3O2)c1F chembl_34 5.0 5.0 [] [] [] gram-positive +ZLVXVYWKKLGXOL-UHFFFAOYSA-N CCCCCCCCCOc1ccc(F)c(C(=O)NCCN)c1F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MTMRDYOHQCRNAI-UHFFFAOYSA-N COc1ccc2c(c1)C(c1c[nH]c3ccccc13)C1=C(CCCC1=O)O2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ISIGNTPRTCGRQQ-UHFFFAOYSA-N O=C1CCCC2=C1C(c1c[nH]c3ccccc13)c1cc(Br)ccc1O2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GBUSQNHHJOFQBK-UHFFFAOYSA-N O=C1CCCC2=C1C(c1c[nH]c3ccccc13)c1cc(Cl)ccc1O2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VMUCEMQMGOMEOC-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1c[nH]c2ccccc12 chembl_34 5.0 [] [] [] acid-fast +XFNCXDUOARVBFW-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1ccc(Cl)cc1C2c1c(C(=O)O)[nH]c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ZYUKIYCEWARRJA-UHFFFAOYSA-N COc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +LWZUOUSBLXMHGO-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1c(O)cccc1C2c1c[nH]c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +JTBRUPMVFLTCRP-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2c1c[nH]c2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SCVAABBHICVULN-UHFFFAOYSA-N COC(=O)c1cc2c(ccc3ccccc32)oc1=O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FZFUZACPHSNNEC-UHFFFAOYSA-N O=C(c1ccccc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O chembl_34 4.0 acid-fast +LPBMPRKJYKSRLL-UHFFFAOYSA-N O=C(c1ccccc1)c1cc2ccccc2oc1=O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NDDZXHOCOKCNBM-UHFFFAOYSA-N O=[N+]([O-])c1cccc2ncccc12 chembl_34 4.0 acid-fast +MYRPIYZIAHOECW-SAIXKJTDSA-N C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@H](C)NC1=O chembl_34 4.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +PJLKMFDHUJBABS-LINSJVKWSA-N CC[C@@H](C)C[C@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)O)C2=O)O1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] acid-fast +RTNMRJRMTGSUAE-DWPFRNKMSA-N C[C@@H]1CCN2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +UUNPIWCQMVNINR-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +VWDXGKUTGQJJHJ-UHFFFAOYSA-N Cc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O chembl_34 4.0 ['Anthracyclines', 'Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +WCRDTBIKDNWXLR-INIZCTEOSA-N COc1cc(O)cc2cc3c(c(O)c12)C(=O)C[C@@](C)(O)C3 chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +RGSZQYGOOIOMMO-FNORWQNLSA-N C/C=C(\C)c1c(Br)c(O)c(C)c2c1Oc1cc(O)c(Br)c(C)c1C(=O)O2 chembl_34 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +IHNJVMIKUHYAOO-BQYQJAHWSA-N C/C=C(\C)c1c(Cl)c(OC)c(C)c(O)c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)OC chembl_34 4.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] acid-fast +FSINAZMQWFDQSD-VOTSOKGWSA-N C/C=C(\C)c1c(Cl)c(OC)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 chembl_34 5.5 6.5 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +VODOWLVTHIVNFZ-UHFFFAOYSA-N Cc1cc2nc(CCC3CCCCC3)[nH]c2cc1C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AGOQTNDHASNJED-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]c(CCC3CCCCC3)nc2c1 chembl_34 6.0 acid-fast +KOZCKNHBGNZSES-UHFFFAOYSA-N Brc1ccc2[nH]c(CCC3CCCCC3)nc2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ACKGDBUDNFBWMM-UHFFFAOYSA-N Clc1ccc2[nH]c(CCC3CCCCC3)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +WPZZJQHKFWLNLC-UHFFFAOYSA-N Fc1ccc2[nH]c(CCC3CCCCC3)nc2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XZRXSTSUOWQUHU-UHFFFAOYSA-N Cc1ccc2[nH]c(CCC3CCCCC3)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IIDBLQOIRSEKGH-UHFFFAOYSA-N c1ccc(-c2ccnc(-c3nc4ccncc4[nH]3)c2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PNNQCUOJZOFFIJ-UHFFFAOYSA-N Brc1cnc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FYBKIWCYHGKKIK-UHFFFAOYSA-N c1ccc(-c2ccnc(-c3nc4cccnc4[nH]3)c2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YYEBHINNXDCOMT-UHFFFAOYSA-N Cc1cc2nc(-c3cc(-c4ccccc4)ccn3)[nH]c2cc1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YUFRWVUMEKBUPN-UHFFFAOYSA-N Brc1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZXCGTRKDNHYALA-UHFFFAOYSA-N Clc1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MNNZVNPYGSLVIH-UHFFFAOYSA-N Fc1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PIVCQZZGULDGRU-UHFFFAOYSA-N Cc1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LHYFUVRAZZARBY-UHFFFAOYSA-N c1ccc(-c2ccnc(-c3nc4ccccc4[nH]3)c2)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HLWTUPRXDUFDMT-UHFFFAOYSA-N O=S(=O)(c1ccccc1)n1c(CCCc2ccccc2)nc2cc(F)ccc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DDCWJJFBYFDKBN-UHFFFAOYSA-N CS(=O)(=O)n1c(CCCc2ccccc2)nc2cc(F)ccc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ICLDRFCGTXBUSE-UHFFFAOYSA-N Clc1cc2nc(CCCc3ccccc3)[nH]c2cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TWYFTEUEFCALIE-UHFFFAOYSA-N Cc1cc2nc(CCCc3ccccc3)[nH]c2cc1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OQRXLRQHXQAVGV-UHFFFAOYSA-N Fc1ccc2[nH]c(CCCc3ccccc3)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PKHVIIPPDQKKJI-UHFFFAOYSA-N Cc1ccc2[nH]c(CCCc3ccccc3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IZRZDYSISQWRLY-UHFFFAOYSA-N Clc1cc2nc(CCCC3CCCCC3)[nH]c2cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UDGCAWSRDGDVQH-UHFFFAOYSA-N Cc1cc2nc(CCCC3CCCCC3)[nH]c2cc1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZBLHYPIFUVJPNR-UHFFFAOYSA-N Fc1ccc2[nH]c(CCCC3CCCCC3)nc2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RPWFJIIJJULVAX-UHFFFAOYSA-N Clc1cc2nc(CCC3CCCCC3)[nH]c2cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ATIMVBMEYKNDHU-UHFFFAOYSA-N CN(CCCCCCCCNCCCCCCCCNC(=N)N)C(=N)NCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PESGOJQSKIREFG-WTVBWJGASA-N C/C=C/CNC(=N)NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VQVPFAZZBBAUHH-UHFFFAOYSA-N N=C(NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O)NCC1CCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WTTYBROWOWXHIL-WTVBWJGASA-N C/C=C/CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +UULGETMBLKAXBJ-UHFFFAOYSA-N CN(CCCCCCCCNCCCCCCCCNC(=N)N)C(=N)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DQDZDHCWWMNDOR-UHFFFAOYSA-N C#CCNC(=N)N(C)CCCCCCCCNCCCCCCCCNC(=N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] [] gram-positive +NFSBYQYQCPYFQV-UHFFFAOYSA-N C=C(C)CNC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JVLSOTRMGCFKDV-UHFFFAOYSA-N N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)NCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NOMMTCKIODZFRG-UHFFFAOYSA-N C#CCNC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] [] gram-positive +RPHRFCDBAQKVIS-UHFFFAOYSA-N C=C(C)CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CWWXHKSMUMQPHI-UHFFFAOYSA-N CC(C)=CCNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DAJOZTBFOHLUSC-UHFFFAOYSA-N N=C(NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +FOTOOJGLTHERRD-UHFFFAOYSA-N C=CCNC(=N)NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WEHPOXLDKORVEU-UHFFFAOYSA-N N=C(N)NCCCCCCNCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XFMJMWCQPDTHPD-UHFFFAOYSA-N CCNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YRHJYUKPZVGSBA-UHFFFAOYSA-N C#CCNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] [] [] gram-positive +MUCRYNWJQNHDJH-OADIDDRXSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.5 4.5 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +YSURNSZXEDHRBU-IKDCOZHDSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +YRVLCOATSWPMSU-WHYMSRAASA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(F)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 5.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +GXGNYEVIENUNBS-WHYMSRAASA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Cl)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +HMHCLABTMHUCQL-WHYMSRAASA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Br)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.5 4.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MXFJIINMTMLIPT-IDSDQTAJSA-N Cc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]2(C)CC[C@H]1C3(C)C chembl_34 4.0 4.5 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +OUCNYTOOFLFGFS-MRSCDUKVSA-N COc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]2(C)CC[C@H]1C3(C)C chembl_34 5.0 4.5 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +UQJHWWNAVRMRGY-WHUFRLSNSA-N COc1cccc2c3c([nH]c12)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]42C)[C@@]1(C)C3 chembl_34 4.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +WZWFTALGEUKJLU-KYAGTIGYSA-N CCOc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]2(C)CC[C@H]1C3(C)C chembl_34 4.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +NELXQGLPVIXQEB-IDSDQTAJSA-N COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 chembl_34 5.0 4.5 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +YDABAVKATLJRLP-MRSCDUKVSA-N COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccc(F)cc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 chembl_34 5.0 5.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +BDSWAJXVBQBWAV-KYAGTIGYSA-N COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccc(OC)cc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 chembl_34 5.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +PZSWFHWZGKRVTN-IPTUOEDZSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 5.0 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +PXAWPXKPLJCZEC-XQTLXTFDSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(F)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 5.0 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +VIACLFOQHAKYRS-XQTLXTFDSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Cl)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 5.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +BCOJHGUDKRQQMZ-XQTLXTFDSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc(Br)cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 5.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +OXSSVWWEVZSWSK-MAGUYFDRSA-N Cc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCCN(C)C)CC[C@@]4(C)[C@]2(C)CC[C@H]1C3(C)C chembl_34 5.0 5.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +WAEQFGZYDMUCOA-GFKPSOAISA-N COc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCCN(C)C)CC[C@@]4(C)[C@]2(C)CC[C@H]1C3(C)C chembl_34 5.0 5.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ZYQCMCYSGYKKDE-LOFXLISCSA-N COc1cccc2c3c([nH]c12)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCCN(C)C)CC[C@]42C)[C@@]1(C)C3 chembl_34 4.5 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +BPKJSWYFHQRSPO-LPWYXPKPSA-N CCOc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCCN(C)C)CC[C@@]4(C)[C@]2(C)CC[C@H]1C3(C)C chembl_34 4.5 4.5 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +YKCAXEXNDDENTM-MRSCDUKVSA-N COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccc(Cl)cc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 chembl_34 4.5 4.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +IKDBSBIFFKBXPE-MRSCDUKVSA-N COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccc(Br)cc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 chembl_34 4.5 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +OVUNSDDRMFMKRD-ABNZHOOGSA-N COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccc(C)cc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 chembl_34 5.0 4.0 4.5 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +SLSMYQXLVDXVLL-CLSUDENDSA-N COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6c(OC)cccc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 chembl_34 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +VUKGXJYGNVHSDL-KODZDQQCSA-N CCOc1ccc2[nH]c3c(c2c1)C[C@]1(C)[C@H]2CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]2(C)CC[C@H]1C3(C)C chembl_34 5.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +YGAUBQPIBYPVLT-UHFFFAOYSA-N CC(C)n1c(=O)c2c3c(cnc2n(C(C)C)c1=O)C(=O)C1=C(C3=O)C2CCC1C2 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +ZGCDZLDEEWFKEE-JGVFFNPUSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2Cl)c(Cl)c1Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +ZAVBNYFZECWAQQ-SNVBAGLBSA-N COC1(OC)CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +INFKOUBENIAOTD-SNVBAGLBSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCCO3)c(Cl)c1Cl chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +PDIXUMQRCANKHU-LLVKDONJSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCCCO3)c(Cl)c1Cl chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +RINSZEUILDCFND-UDTOPMKXSA-N CO[C@H]1CO[C@@]2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RINSZEUILDCFND-WLCUFGOBSA-N CO[C@H]1CO[C@]2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ONJLYLNWDCXKKA-ZJUUUORDSA-N CO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +BNHQSOOAELATAR-SFYZADRCSA-N CO[C@H]1CN(c2nc(C(F)F)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +QDSQOXKGDFZPBF-ZJUUUORDSA-N CO[C@H]1CN(c2nc(C(C)=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +UCOIDXSDRFCYNR-BDAKNGLRSA-N CNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O chembl_34 7.5 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DJMUEWMILFUPKL-ZJUUUORDSA-N CO[C@H]1CN(c2nc(C(=O)N(C)C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 5.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UELDKLPZUZRZKF-NEPJUHHUSA-N CO[C@H]1CN(c2nc(C(=O)N3CCOCC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +HQBAFTUVETZLEM-SCZZXKLOSA-N CO[C@H]1CN(c2nc(CO)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HXYNCTPULUXOER-KOLCDFICSA-N COCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VDJNESCRGWJWLH-OCCSQVGLSA-N CO[C@H]1CN(c2nc(CN3CCOCC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +LGSIJVVOEOQTJZ-SCZZXKLOSA-N CO[C@H]1CN(c2nc(C(=O)O)cs2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WFMUMQMFBZBKLT-ZJUUUORDSA-N CO[C@H]1CN(c2nc(C(=O)O)c(C)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +PFMLBVPPYCWNMM-SFYZADRCSA-N CO[C@H]1CN(c2nc(C(=O)O)c(C(N)=O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +TUEOMMOSYNTSGL-SFYZADRCSA-N CO[C@H]1CN(c2nc(C(N)=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +FMUMTVLUVKJXRB-MNOVXSKESA-N COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O chembl_34 7.5 6.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MSAWOCRILUSFHL-KGLIPLIRSA-N COCC(COC)(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O chembl_34 8.0 6.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DWXYBCSTQUSGMP-MNOVXSKESA-N CO[C@H]1CN(c2nc(C(=O)NCC3OCCO3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WBDULDQSWCLBSA-OLZOCXBDSA-N CO[C@H]1CN(c2nc(C(=O)NC3COC(C)(C)OC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 8.0 6.5 [] [] ['Alkaloids'] gram-positive +UMWHLJZBXHUEFM-NEPJUHHUSA-N CO[C@H]1CN(c2nc(C(=O)NCC3(C)OCCO3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.5 6.5 [] [] ['Alkaloids'] gram-positive +WTCOTJYXQLBELV-KGLIPLIRSA-N CO[C@H]1CN(c2nc(C(=O)NCCN3CCOCC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +SJUMWFCISJATFN-NEPJUHHUSA-N CO[C@H]1CN(c2nc(C(=O)NN3CCOCC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +XHLRICGKGAEKEB-PWSUYJOCSA-N CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 8.0 7.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BMQFAHOPSKEIHS-ZJUUUORDSA-N CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 8.0 6.5 [] [] ['Alkaloids'] gram-positive +OSHOLVCAJUAKIU-MNOVXSKESA-N CO[C@H]1CN(c2nc(-c3ncccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.0 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AHFWNEDKDLPNEU-NEPJUHHUSA-N CO[C@H]1CN(c2nc(-c3cncnc3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 5.0 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DTISYFUURJSZEL-MNOVXSKESA-N COc1cc(OC)nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1 chembl_34 8.0 6.5 [] [] ['Alkaloids'] gram-positive +VJLIVOQJQIHFHR-BDAKNGLRSA-N CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +IYRCFLANINTNKW-SFYZADRCSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2N=[N+]=[N-])c(Cl)c1Cl chembl_34 7.0 4.0 gram-positive +JWLOBYCHDYSGSJ-YPMHNXCESA-N CO[C@H]1CN(c2nc3cccc(C(=O)O)c3s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +KGZHRAVDXGQUQM-WCQGTBRESA-N COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O chembl_34, spark 7.0 5.75 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +YUIMYCWGBSPTMS-OLZOCXBDSA-N COCC(COC)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O chembl_34 8.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HVULSOWCXOBALT-OLZOCXBDSA-N CO[C@H]1CN(c2nc(C(=O)NCCN3CCCC3=O)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PUERARBRJYRHQA-PWSUYJOCSA-N CO[C@H]1CN(c2nc(-c3ccncn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 8.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HJHYIVAJQXEXCN-NEPJUHHUSA-N COCn1ccnc1-c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SZSDINAPKOESMU-MNOVXSKESA-N COc1ccnc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WGUQUFAQRYHLPM-MNOVXSKESA-N CO[C@H]1CN(c2nc(-c3nccn3C)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +MVAFQBHRHCIMSF-PWSUYJOCSA-N CO[C@H]1CN(c2nc(-c3cn(C)cn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +QOAINSIYIQDSPH-KOLCDFICSA-N CO[C@H]1CN(c2nc(-c3ccn[nH]3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +FIRYDPKYDLSKDT-ZJUUUORDSA-N CO[C@H]1CN(c2nc(-c3nc(C)no3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PWKDBGBWAKLUKV-HIFRSBDPSA-N CO[C@H]1CN(c2nc(-c3cncc(OCCN(C)C)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.5 7.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OZKUQOZGHQRJHO-AEFFLSMTSA-N CO[C@H]1CN(c2nc(-c3cncc(NCCN4CCN(C)CC4)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.5 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BBXARSODFBVAFV-YPMHNXCESA-N CO[C@H]1CN(c2nc(-c3ccccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WCCQHHYTDZGLAO-ZJUUUORDSA-N CO[C@H]1CN(c2nc(-c3nccs3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +YMDXCIDXUGLKPA-SCZZXKLOSA-N CO[C@H]1CN(c2nc(-c3csc(N)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 5.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VJLIVOQJQIHFHR-IUCAKERBSA-N CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VJLIVOQJQIHFHR-RKDXNWHRSA-N CO[C@@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +VJLIVOQJQIHFHR-DTWKUNHWSA-N CO[C@@H]1CN(c2ncc(C(=O)O)s2)CC[C@@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +KMBTXIXTDWDFJB-SFYZADRCSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2O)c(Cl)c1Cl chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +IQXLGSIFNVTMHP-ZJUUUORDSA-N CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FAQGXBJUPSKFSZ-MNOVXSKESA-N C=CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +UWMRJZLOIXXBAL-MNOVXSKESA-N C#CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.5 7.0 [] [] [] gram-positive +KFCCSYBFBXJLKC-MNOVXSKESA-N COCCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XIWAURLZJDHCCQ-IONNQARKSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +LEIHITSDQIFMCS-NXEZZACHSA-N COC[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KZGIPMALVAHUJA-RKDXNWHRSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2CO)c(Cl)c1Cl chembl_34 4.5 6.0 [] [] ['Alkaloids'] gram-negative +IRHUDLHZZPCPEY-SCZZXKLOSA-N CS[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 7.5 7.0 [] [] ['Alkaloids'] gram-positive +MJECADBTLKOWBL-GFCCVEGCSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCC(C)(C)CO3)c(Cl)c1Cl chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +YJMXQLUTCMKCMW-GFCCVEGCSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCC2(CC2)CO3)c(Cl)c1Cl chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +AMAYLDGCOUJAIW-GFCCVEGCSA-N C=C1COC2(CN(c3ncc(C(=O)O)s3)CC[C@H]2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KNMVJMPNNWOHFA-BDAKNGLRSA-N CNC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)nc1C(=O)O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GJPLARNFXUUBBL-WCQGTBRESA-N CO[C@H]1CN(c2nc(C(=O)NC[C@H](C)OC)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 8.0 6.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DSZZWTNRCUTCEX-UHFFFAOYSA-N Cc1cn(-c2c(-c3cc(-c4ccco4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 3.0 4.0 4.0 gram-negative +NOPZUQOLXLBHMV-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2cccs2)nc(N)c1C#N chembl_34, spark 4.0 3.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +MUKZVPPSGGQPJA-UHFFFAOYSA-N Cc1cn(-c2c(-c3cc(-c4cccs4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 3.0 4.0 gram-negative +FITJKFWSLHVIMJ-ZHACJKMWSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(/C=C/c2cccc(O)c2)nc(N)c1C#N chembl_34, spark 3.0 4.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +ZTILZVUHADWMBQ-VAWYXSNFSA-N Cc1cn(-c2c(-c3cc(/C=C/c4cccc(O)c4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 4.0 4.0 3.5 gram-positive +MVTVBWUKVRTDLM-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccc3c(c2)OC(C)(C)O3)nc(N)c1C#N chembl_34, spark 3.0 4.0 3.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +USSDXIRBSDNRQC-UHFFFAOYSA-N Cc1cn(-c2c(-c3cc(-c4ccc5c(c4)OC(C)(C)O5)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 3.0 4.0 3.0 gram-negative +SMOQQTVNXWPDCY-UHFFFAOYSA-N Cc1cn(-c2c(C=O)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 4.0 4.0 3.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DVLACJJTFOMREB-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccccc2)nc(N)c1C#N chembl_34, spark 4.0 4.0 3.0 ['Imidazole alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +MGOOSNPYSVWCJR-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccc(-c3ccccc3)cc2)nc(N)c1C#N chembl_34, spark 3.0 4.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KYHGDWNOCOUJAQ-UHFFFAOYSA-N Cc1cn(-c2c(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 4.0 4.0 3.0 gram-positive +JUSBJZNRMFWESP-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccc(Cl)cc2)nc(N)c1C#N chembl_34, spark 3.0 4.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +GIKQBPAGHPPYSC-UHFFFAOYSA-N Cc1cn(-c2c(-c3cc(-c4ccc(Cl)cc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 3.0 4.0 3.0 gram-negative +ZPQZFOJDNAFDPW-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccc(Br)cc2)nc(N)c1C#N chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +FCYRCMZMFCEYIR-UHFFFAOYSA-N Cc1cn(-c2c(-c3cc(-c4ccc(Br)cc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 4.0 3.0 3.0 gram-positive +QWZYHHOTGBYVCZ-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccc(F)cc2)nc(N)c1C#N chembl_34, spark 4.0 3.0 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +VIGIHCYPDLYOPI-UHFFFAOYSA-N COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cnc(C)c3)c(C#N)c(N)n2)cc1 chembl_34, spark 4.0 4.0 3.0 gram-positive +BUVYSTQBTFZPLG-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1-c1cc(-c2ccco2)nc(N)c1C#N chembl_34, spark 4.0 4.0 3.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +GVSCNXHETSRYPE-UHFFFAOYSA-N Cc1cn(-c2c(-c3cc(-c4ccc(F)cc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 4.0 3.5 3.0 gram-positive +VROALRHOJUCUJL-UHFFFAOYSA-N COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3ccnc3)c(C#N)c(N)n2)cc1 chembl_34, spark 4.0 4.0 3.0 4.0 gram-positive +VZWRDWUBSFWOPH-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C=O chembl_34, spark 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +XFVLNEYIZGZDHP-PEDHHIEDSA-N C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CCC(=C)[C@@H]2C[C@@H]1O chembl_34 4.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +UKTMXZFAUKLSKQ-MOCSHISKSA-N CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@H]3NC(=O)Cc1ccccn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SCGUJUCDTJSEOG-PBLCGBHVSA-N CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@H]3NC(=O)Cc1ccccc1 chembl_34 6.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] acid-fast +ZFZRUNLRUCSBCW-CYWJWNLKSA-N CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@H]3NC(=O)Cc1ccc(F)cn1 chembl_34 6.0 [] [] ['Carbohydrates'] acid-fast +WFWJNRAXDUDHKA-CYWJWNLKSA-N CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@H]3NC(=O)Cc1ccc(Cl)cn1 chembl_34 6.0 [] [] ['Alkaloids', 'Carbohydrates'] acid-fast +VCXOCMNKJJTHFH-FWDKXTHUSA-N CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@H]3NC(=O)CNC(C)(C)C chembl_34 6.0 [] [] [] acid-fast +ZOGGZOZBXQODBH-LIWGTVBKSA-N CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@H]3NC(=O)Cc1cscn1 chembl_34 6.0 [] [] ['Carbohydrates'] acid-fast +VAOQIGUSONBFHL-CYWJWNLKSA-N CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@H](O[C@@H]2[C@H]1O)O[C@H](C)C[C@H]3NC(=O)Cc1cc(Cl)ccn1 chembl_34 6.0 [] [] ['Alkaloids', 'Carbohydrates'] acid-fast +IZABHASAPWWDJA-UHFFFAOYSA-N O=C(O)CC(O)(CC(=O)NCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(=O)O chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +RMBCGZHKZPMJOY-LOGXFITOSA-N C.CCCCCCCCO[C@H]1[C@@H](OC)O[C@H](COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)[C@@H](O)[C@@H]1OCCCCCCCC chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VSRAPLCDOOMAAH-SWUMJYRISA-N CCO[C@H]1[C@H](O)[C@@H](COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)O[C@H](OC)[C@@H]1OC chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YDYUDMBLKHSKFA-ZRPIUDRHSA-N COc1ccc(CO[C@H]2[C@H](OC)[C@@H](OC)[C@@H](OC)O[C@@H]2COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)cc1 chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WCYYMNSCLIBBRN-ALEBHVACSA-N CCCCCCCCO[C@@H]1[C@@H](OCCCCCCCC)[C@@H](OC)O[C@H](COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)[C@H]1OCc1ccc(OC)cc1 chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BVHMHHVRJIFURL-YFTNOKGMSA-N CCC[C@H]1O[C@H](CC(N)=O)C[C@]23O[C@]12C(=O)c1c(O)cc(OC)cc1C3=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +PEEHMYIBRREDFW-OLNJAIPVSA-N CCC[C@H]1O[C@H](CC(N)=O)C[C@]2(O)C(=O)c3cc(OC)cc(O)c3C(=O)[C@@]12O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +IQMIEGKPWKDDCT-MHIREVBRSA-N CCC[C@H]1O[C@H](C(O)C(N)=O)C[C@]23O[C@]12C(=O)c1c(O)cc(OC)cc1C3=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +VYUWJZXPMMZVKJ-UHFFFAOYSA-N O=C(O)CC(O)(CC(=O)NCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AXDJRADTUXMBOO-UHFFFAOYSA-N O=C(O)CC(O)(CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(=O)O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FUBHUNZKPFGGAR-BIOTYOPMSA-N COc1ccc([C@@H](C)N[C@@H](C)[C@H](O)c2ccccc2)cc1.Cl chembl_34 4.0 4.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +VFWPLMFJZTUJAN-CHOYZELCSA-N C[C@H](N[C@H](C)[C@@H](O)c1ccccc1)c1ccccc1.Cl chembl_34 4.0 4.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +MQXDQHUJRBZCEA-RAFLFFCLSA-N CC(C)C[C@H](C)N[C@H](C)[C@@H](O)c1ccccc1.Cl chembl_34 4.0 4.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +BKSOMEANTBWFLK-DOEGHLOTSA-N CC[C@H](N[C@H](C)[C@@H](O)c1ccccc1)c1ccccc1.Cl chembl_34 5.0 5.0 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +FUBHUNZKPFGGAR-VFEDWATDSA-N COc1ccc([C@H](C)N[C@H](C)[C@@H](O)c2ccccc2)cc1.Cl chembl_34 4.0 4.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +VFWPLMFJZTUJAN-RECIXLKMSA-N C[C@H](N[C@H](C)c1ccccc1)[C@H](O)c1ccccc1.Cl chembl_34 4.0 4.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +MQXDQHUJRBZCEA-OQSTVXQLSA-N CC(C)C[C@@H](C)N[C@@H](C)[C@H](O)c1ccccc1.Cl chembl_34 4.0 4.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +BKSOMEANTBWFLK-JMOFPMDRSA-N CC[C@@H](N[C@@H](C)[C@H](O)c1ccccc1)c1ccccc1.Cl chembl_34 5.0 5.0 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +XIDUVLQPKPDYDT-UVRBDWQOSA-N C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=C(Cl)C2=O chembl_34 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +VUZUKTHJOMFUTI-TZPHJZDLSA-N C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=CC2=O chembl_34 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +VUZUKTHJOMFUTI-XKFBSPQISA-N C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O chembl_34 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +RNYUTVWIONIUFX-QINXDYJASA-N C=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O chembl_34 4.0 ['Drimane sesquiterpenoids', 'Tetraketide meroterpenoids'] ['Meroterpenoids', 'Sesquiterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +RNYUTVWIONIUFX-DXRILCQASA-N C=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O chembl_34 4.0 ['Drimane sesquiterpenoids', 'Tetraketide meroterpenoids'] ['Meroterpenoids', 'Sesquiterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +GSWWOZKMEJDIIR-SOBFHSGDSA-N CONC(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] fungi +MGLXCIVCXHZJMA-ASVWTAOFSA-N CONC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(C2CCCCC2)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YUYSUOGDPARSLY-ZXRKZBAXSA-N CONC(=O)[C@H](Cc1cnc(C2CCCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(C2CCCC2)[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HDPSAUADIDTKGP-JBACZVJFSA-N CONC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +DHVNQNOSXDIQSJ-ZSGDRCBSSA-N CONC(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)OC(C)(C)C chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +AJDQNFIFEWLUPF-AFEGWXKPSA-N CONC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)OC(C)(C)C chembl_34 5.0 [] [] [] fungi +HUNVTSNIKWIUTH-ZYCHVMNESA-N N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)NCc1ccccc1 chembl_34 5.0 6.0 [] [] [] fungi +WRNPQQRILJBKSM-RHNUXINZSA-N N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C2CCCCC2)[nH]1)C(=O)NCc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CMGDOAYBHUZBMX-ASVWTAOFSA-N CC(C)(C)c1ncc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc(C(C)(C)C)[nH]2)C(=O)NCc2ccccc2)[nH]1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +HZEKOJIFQMUWCR-ASVWTAOFSA-N CC(C)c1ncc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2cnc(C(C)C)[nH]2)C(=O)NCc2ccccc2)[nH]1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +RZELCVBZLZEIAG-URORMMCBSA-N N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZPNQLWNFKITSSF-FPGORTCYSA-N CC(C)(C)OC(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(C23CC4CC(CC(C4)C2)C3)[nH]1)C(=O)NCc1ccccc1 chembl_34 5.0 6.0 [] [] [] fungi +YZLZYPNQAQSJIC-DTXPUJKBSA-N CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VAIROUHVNFRIBI-UHFFFAOYSA-N O=C1CSC(c2ccccc2Cl)N1c1ccc(Cl)cc1O chembl_34 4.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PRZLTYXLXXYWSD-UHFFFAOYSA-N O=C1CSC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1O chembl_34 5.0 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LDXLXFYSGFUTQF-UHFFFAOYSA-N O=C1CSC(c2ccc(Cl)cc2Cl)N1c1ccc(Cl)cc1O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LIHCAZXMHZTCJW-UHFFFAOYSA-N O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cc1O chembl_34 4.0 4.0 4.0 fungi +PZXYZYKKGLPIJC-UHFFFAOYSA-N O=C1CSC(c2ccccc2)N1c1ccc(Cl)cc1O chembl_34 4.5 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XKPGGURLSDNEFA-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2c2ccc(Cl)cc2O)cc1 chembl_34 5.0 4.5 4.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JTGNQQWNNASRBQ-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2c2ccc(Cl)cc2O)c(OC)c1 chembl_34 5.0 4.5 4.5 [] [] [] gram-positive +JUIXVYVZTRSWOY-UHFFFAOYSA-N O=C1CSC(c2ccc(F)cc2)N1c1ccc(Cl)cc1O chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GWPDSVPFVLQTBD-UHFFFAOYSA-N O=C1CSC(c2cccc(F)c2)N1c1ccc(Cl)cc1O chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HIXBZNWLWQGKMA-UHFFFAOYSA-N O=C1CSC(c2cccs2)N1c1ccc(Cl)cc1O chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BVBDNNGEDPGMHP-UHFFFAOYSA-N O=C1CSC(c2ccccn2)N1c1ccc(Cl)cc1O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LRGZCBSFWOYPKX-UHFFFAOYSA-N O=C1CSC(c2ccc(O)cc2)N1c1ccc(Cl)cc1O chembl_34 5.0 5.0 4.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HURRCZBBCJOJFZ-UHFFFAOYSA-N Cc1ncsc1C1SCC(=O)N1c1ccc(Cl)cc1O chembl_34 5.0 5.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YCKCKGIAUDMPAW-UHFFFAOYSA-N N#Cc1ccc(C2SCC(=O)N2c2ccc(Cl)cc2O)cc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XGPVXRHZZIPCEF-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YCDJOKKMFWVXIS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O chembl_34 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +MEXUROBEIVTULY-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KGXDENLWEBWBDS-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O chembl_34 5.5 5.5 [] [] ['Alkaloids'] gram-positive +WVSHACPRGIGZGL-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WCOQDGHXKRBHTH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JYOMKFAPVGTKNW-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(Br)cc1 chembl_34, spark 4.0 3.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GFMZMQLQLYPKOD-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1 chembl_34, spark 3.0 4.0 3.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DOJASRWZGMWKPL-UHFFFAOYSA-N COc1ccc(N2N=C(c3ccc(F)cc3)CC2c2c(C)nn(-c3ccccc3)c2Oc2ccccc2F)cc1 chembl_34, spark 3.0 3.0 3.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OQMBQFXAZHQXDJ-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(Br)cc1 chembl_34, spark 4.0 4.0 3.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HQGSRTZNAKWKTR-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +XYVVYADVVVQXND-UHFFFAOYSA-N COc1ccc(N2N=C(c3ccc(F)cc3)CC2c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)cc1 chembl_34, spark 4.0 3.0 3.5 [] [] ['Alkaloids'] gram-positive +XBWIVUHARCRBNY-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(Br)cc1 chembl_34, spark 3.0 4.0 3.0 [] [] ['Alkaloids'] gram-negative +RLQUYWSNHYJTNB-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1 chembl_34, spark 4.0 3.5 4.0 [] [] ['Alkaloids'] fungi +BLGMAZSJNOPPMQ-UHFFFAOYSA-N COc1ccc(N2N=C(c3ccc(F)cc3)CC2c2c(C)nn(-c3ccccc3)c2Oc2cccc(C(F)(F)F)c2)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +DDYBGXMKNYSFLY-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(Br)cc1 chembl_34, spark 4.0 4.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DHWJYXZMICVEMK-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1 chembl_34, spark 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +MYUPPARZFOYXLW-UHFFFAOYSA-N COc1ccc(N2N=C(c3ccc(F)cc3)CC2c2c(C)nn(-c3ccccc3)c2Oc2cccc(F)c2)cc1 chembl_34, spark 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +QZAXDTTUQRJJQW-UHFFFAOYSA-N Cc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccn5)CC4)CC3)cc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +OZOZGNDRNXUHIC-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccn5)CC4)CC3)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QMTASBWLICFBPU-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccn5)CC4)CC3)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SSOGMQNMXCAUGZ-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccn5)CC4)CC3)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OXGJJPFUIAJDLQ-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccn5)CC4)CC3)cc2)cs1 chembl_34 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CJRKPHZYJGSDKV-UHFFFAOYSA-N Cc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 chembl_34 4.0 acid-fast +WLTLLVOTNVIHCS-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 chembl_34 4.0 acid-fast +ODEXGKDORJQYOX-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 chembl_34 5.0 acid-fast +RLHMCIRAWZICJH-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 chembl_34 5.0 acid-fast +CEDRQUPCCLPEHF-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 chembl_34 5.0 acid-fast +LLHSCUSPLWLVGC-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 chembl_34 5.0 acid-fast +OUSUTTZOVVUPPK-UHFFFAOYSA-N Cc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NUWLFDFFGNMWJQ-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VDHDNMNYXSXPRO-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IWMGZIFTTAPDTH-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BCLJQEBLQPYNHJ-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +KIRMXNPHSIAKRD-UHFFFAOYSA-N Cc1nc(-c2ccc(CCN3CCN(CCCN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +BZNNROKOWBVMOZ-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +GFJFSOFZAWPPSA-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ULGFVCNCBQHIOS-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UMHZOLUFZKPYFU-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UVMLHMAIUVSYOL-UHFFFAOYSA-N CC(C)=CCN=C(N)N chembl_34 5.0 [] ['Monoterpenoids'] ['Alkaloids', 'Terpenoids'] gram-positive +PDIPOEDZYMYFGI-UHFFFAOYSA-N CC(C)=CCNC(=N)NCC=C(C)C chembl_34 5.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +WWGVMWNCEFTAEP-IWGRKNQJSA-N CC(C)=CCC/C(C)=C/CNC(=N)NC/C=C(\C)CCC=C(C)C chembl_34 5.0 ['Farnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YTTUNPLJOUETEY-SIOANQDOSA-N CC(C)=CCC/C(C)=C\CN(C/C=C(\C)CCC=C(C)C)C(=N)NC/C=C(\C)CCC=C(C)C chembl_34 5.0 ['Acyclic triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +NQJSPBXUQXWVRB-YHARCJFQSA-N CC(C)=CCC/C(C)=C/CN(C)C(=N)N(C)C/C=C(\C)CCC=C(C)C chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +WAVHCFLKKMIHPX-XFUBVATKSA-N CC(C)=CCC/C(C)=C/C=N/C(N)N chembl_34 5.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +HESWCJDXWDNXCR-GQCTYLIASA-N CC(C)=C/C=C/C1(C)CCN=C(N)N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GCEXTBLRBGAHKF-IWGRKNQJSA-N CC(C)=CCC/C(C)=C/CNC(=S)NC/C=C(\C)CCC=C(C)C chembl_34 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +DYGFKIMRBUUHPR-UHFFFAOYSA-N COc1ccc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])c[nH]2)cc1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +PKDKIEKRVWMGAT-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +WTQBNRNBTSCSJO-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)NC1CCCC1 chembl_34, spark 6.0 6.0 6.0 4.0 fungi +GMYLSUQEHDAENO-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)NCc1ccco1 chembl_34, spark 6.0 6.0 6.0 5.0 fungi +MNPRPTYLNZRQLF-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)NCCc1ccccc1 chembl_34, spark 6.0 5.75 6.0 4.0 fungi +XQWMLGFCNBGKFW-UHFFFAOYSA-N C=[N+]([O-])c1cc(C(=O)NNC(=O)NCc2ccccc2)n(C)c1 chembl_34, spark 6.0 6.0 6.0 4.0 fungi +GUJNMQGGAPBLFE-UHFFFAOYSA-N COc1ccc(OC)c(NC(=O)NNC(=O)c2cc([N+](=O)[O-])cn2C)c1 chembl_34, spark 5.5 5.75 6.0 4.0 fungi +YQBNVTYSUGAKPF-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)Nc1ccc(Cl)cc1 chembl_34, spark 6.0 6.0 6.0 5.0 fungi +NSIXRZHWAKAQCI-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)Nc1ccc(Br)cc1 chembl_34, spark 6.0 6.0 6.0 5.0 fungi +IGPLLQWUMGLVMQ-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)Nc1ccccc1 chembl_34, spark 6.0 6.0 6.0 4.0 fungi +ATHMMFHNOOYYMI-UHFFFAOYSA-N COc1ccc(NC(=O)NNC(=O)c2cc([N+](=O)[O-])cn2C)cc1 chembl_34, spark 6.0 6.0 6.0 5.0 fungi +AODKJENAMZSCQJ-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1 chembl_34, spark 6.0 6.0 6.0 5.0 fungi +UUBYXPAYKMGGDX-UHFFFAOYSA-N O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)NC1CCCC1 chembl_34, spark 6.0 6.0 6.0 5.0 fungi +ZOEKXFCMFRHJTB-UHFFFAOYSA-N O=C(NCc1ccco1)NNC(=O)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +GFNOGARXPHUXOA-UHFFFAOYSA-N COc1ccc(OC)c(NC(=O)NNC(=O)c2cc([N+](=O)[O-])c[nH]2)c1 chembl_34, spark 6.0 6.0 6.0 5.0 fungi +PLHVRALEQIVKAL-UHFFFAOYSA-N O=C(NCc1ccccc1)NNC(=O)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 6.0 5.0 6.0 5.0 fungi +GDGSXTNBIZVWIC-UHFFFAOYSA-N O=C(NCCc1ccccc1)NNC(=O)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 5.5 5.0 6.0 5.0 fungi +VHISSHHZLZBOON-UHFFFAOYSA-N O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)Nc1ccc(Cl)cc1 chembl_34, spark 5.5 6.0 6.0 6.0 fungi +BCFQLAMBHSMNBL-UHFFFAOYSA-N O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)Nc1ccc(Br)cc1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +DHNUZFHDPFHOHE-UHFFFAOYSA-N O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)Nc1ccccc1 chembl_34, spark 6.0 6.0 6.0 4.0 fungi +URYUABOWTBMHBR-UHFFFAOYSA-N COc1ccc(NC(=O)NNC(=O)c2cc([N+](=O)[O-])c[nH]2)cc1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +REAPFGRTTCDLPE-UHFFFAOYSA-N O=C(NNC(=O)c1cc([N+](=O)[O-])c[nH]1)Nc1ccc([N+](=O)[O-])cc1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +XZYRQLFTLYICJT-UHFFFAOYSA-N COc1cc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])cn2C)cc(OC)c1OC chembl_34, spark 6.0 6.0 6.0 5.0 fungi +HKUBKOXKVFLPTI-UHFFFAOYSA-N Cc1ccccc1NC(=S)NNC(=O)c1cc([N+](=O)[O-])cn1C chembl_34, spark 6.0 6.0 6.0 5.0 fungi +RGKIFNUXNLUYCJ-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)NC1CCCCC1 chembl_34, spark 6.0 6.0 6.0 5.0 fungi +IKIWAPSPFGLQFB-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)NCc1ccccc1 chembl_34, spark 6.0 6.0 6.0 4.0 fungi +VSYYENYRTYECQW-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)NCCc1ccccc1 chembl_34, spark 6.0 6.0 6.0 5.0 fungi +ZTEYCTIYBRXABP-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)Nc1ccc(F)cc1 chembl_34, spark 6.5 6.0 6.0 5.0 gram-positive +NAJITKWGNYAKDL-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)Nc1ccccc1F chembl_34, spark 6.0 6.0 6.0 5.0 fungi +JBEJHDRCSOHWMN-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1 chembl_34, spark 6.5 6.0 6.0 5.0 gram-positive +KISWBHXMLPNKTP-UHFFFAOYSA-N COc1ccc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])cn2C)cc1 chembl_34, spark 6.5 6.0 6.0 5.0 gram-positive +APPXCZHXHSTXMW-UHFFFAOYSA-N Cn1cc([N+](=O)[O-])cc1C(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1 chembl_34, spark 6.5 6.0 6.0 4.0 gram-positive +JFOYRBWXVLMLCJ-UHFFFAOYSA-N COc1cc(NC(=S)NNC(=O)c2cc([N+](=O)[O-])c[nH]2)cc(OC)c1OC chembl_34, spark 5.5 6.0 6.0 6.0 fungi +UXHQTMYQXUZKHB-UHFFFAOYSA-N Cc1ccccc1NC(=S)NNC(=O)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +XFVGOHCCIFIELS-UHFFFAOYSA-N O=C(NNC(=S)NC1CCCCC1)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +SMCZOXCPBZBEAJ-UHFFFAOYSA-N O=C(NNC(=S)NCc1ccccc1)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 5.5 5.75 6.0 5.0 fungi +QMSKGJZQIYYXAK-UHFFFAOYSA-N O=C(NNC(=S)NCCc1ccccc1)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 6.0 5.75 6.0 5.0 fungi +TVMGZUMSGDYDSF-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +NSGBSHGRWRTQHV-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccccc1F)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +BKHGJKBBSQQVEL-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +AZFQNOPBCOKLTK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HMHDAYWYGSEWNG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SYSGBEMPWACUTH-UHFFFAOYSA-N S=C(Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1)N1N=C(c2ccccc2)CC1c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XOBIRORIUJJPID-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1C1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1 chembl_34 5.0 4.0 gram-positive +KCUHELJIBDKHMW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1 chembl_34 4.0 4.0 gram-positive +FAVQCQMMSUHOIM-UHFFFAOYSA-N S=C(Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1)N1N=C(c2ccccc2)CC1c1ccccc1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DIYUNLZTJMHKEF-UHFFFAOYSA-N S=C(Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +GHSSJMKACCISJD-UHFFFAOYSA-N O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccccc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 chembl_34 5.0 5.0 gram-positive +JIOYYIFOLCPVHU-UHFFFAOYSA-N O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccccc3[N+](=O)[O-])nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 chembl_34 4.0 4.0 gram-positive +RWGULEXGHCVWMF-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Nc3cccc([N+](=O)[O-])c3)n2)cc1 chembl_34 5.0 4.0 gram-positive +ROVKGFNCRRINJX-UHFFFAOYSA-N O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccccc3Cl)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 chembl_34 5.0 5.0 gram-positive +VXYJRLSBNZTHPV-UHFFFAOYSA-N O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 chembl_34 5.0 5.0 gram-positive +IUXNPMCIZGVNBX-UHFFFAOYSA-N Fc1ccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccccc3)nc(Nc3ccc(F)cc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SURRECHRWYIHDL-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1C1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 chembl_34 5.0 5.0 gram-positive +XGFUPPFLSVGZKU-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cc1 chembl_34 5.0 5.0 gram-positive +KQHCHCVJBYOHFE-UHFFFAOYSA-N Fc1ccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccccc3Cl)nc(Nc3ccc(F)cc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HKUILTIHABADHS-UHFFFAOYSA-N Fc1ccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccc(Cl)cc3)nc(Nc3ccc(F)cc3)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +DXGWCBDXWRJTBF-UHFFFAOYSA-N Cc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GSOZEATURLGZTN-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DQNCVOWTJHLZRI-UHFFFAOYSA-N CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SBHPBLBHLUMCJG-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VESLVYPBOIQHHW-UHFFFAOYSA-N Nc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1 chembl_34 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +YWWALHXYLWQQBJ-BBDRKRJYSA-N C=C(C)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +OFFRYODHDXULAB-FEHRRXGESA-N C=C(C)[C@@H](O)CC[C@@H](COC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +OFFRYODHDXULAB-AJMHAGSTSA-N C=C(C)[C@H](O)CC[C@@H](COC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +GHEQQGZUVOMYTB-RDMAKACFSA-N C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@@H](C/C=C/C(C)(C)O)COC(C)=O)CC[C@@]24C)C[C@]13CCC(=O)O chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MAITVHFALUQPDB-AYSRVQKSSA-N C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@@]24C)C[C@]13CCC(=O)O chembl_34 5.0 ['Cycloartane triterpenoids', 'Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +NVXBCVIBEGXZAC-BRTONVJESA-N C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(C)O)CC[C@@]24C)C[C@]13CCC(=O)O chembl_34 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +IFPMETBPGBIIOQ-MUIWPBFXSA-N C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]24C)C[C@]13CCC(=O)O chembl_34 5.5 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +HCYPQSPAVNWCLS-HCTIWDOESA-N C=C(C)C(=O)CC[C@@H](COC(C)=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LJGXNPVJAKBNOK-DTWKRICWSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CHWWXLHSWFFSCF-LEGRXYIASA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YIZPGXYYUQJIDZ-UHFFFAOYSA-N O=C(NNC(=S)Nc1ccc(F)cc1)c1cc([N+](=O)[O-])c[nH]1 chembl_34, spark 6.0 6.0 6.0 6.0 fungi +PRKZZDBCWQJVMT-UHFFFAOYSA-N COc1ccccc1NC(=O)CCC(=O)O chembl_34 4.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +ASXPDBXNSQQOJW-UHFFFAOYSA-N Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1C2=O chembl_34 6.0 [] [] [] gram-positive +WILYHIVFHNMLMA-UHFFFAOYSA-N C#CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1C2=O chembl_34 6.0 [] [] [] gram-positive +AWLHMENSACVHFE-UHFFFAOYSA-N COc1ccc(Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2C3=O)cc1 chembl_34 4.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HLCGNJMVBFBHIV-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c1ccccc1c(=O)n2Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 gram-positive +JAOLLNBHVVJVAU-UHFFFAOYSA-N COc1cc(Cn2c3c(c4ccccc4c2=O)C(=O)c2ccccc2C3=O)cc(OC)c1OC chembl_34 5.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JJPIEOKKQJCARV-UHFFFAOYSA-N Nn1c(Cc2cccs2)nn(CC(=O)NNC(=S)Nc2ccccc2)c1=O chembl_34 2.5 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +HQUVUGXFGZYYAS-UHFFFAOYSA-N Nn1c(Cc2cccs2)nn(CC(=O)NNC(=S)Nc2ccc(Br)cc2)c1=O chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +MGBQJQNHKDMFQI-UHFFFAOYSA-N Nn1c(Cc2cccs2)nn(CC(=O)NNC(=S)Nc2ccc(F)cc2)c1=O chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +PKGOJZJQRWPXJH-UHFFFAOYSA-N Cc1ccc(NC(=S)NNC(=O)Cn2nc(Cc3cccs3)n(N)c2=O)cc1 chembl_34 2.0 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +NSGVRAAMVXCTEE-UHFFFAOYSA-N Nn1c(Cc2cccs2)nn(Cc2nnc(S)n2-c2ccc(Br)cc2)c1=O chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +FQNSYMWTAXVXJJ-UHFFFAOYSA-N CCOC(=O)Cn1nc(Cc2cccs2)n(N)c1=O chembl_34 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +ZZXBTWRULQPAPF-UHFFFAOYSA-N NNC(=O)Cn1nc(Cc2cccs2)n(N)c1=O chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +PGJWAEOEBLIGSQ-APPOVVRKSA-N C[C@@H]([C@H](NC(=O)[C@H](CC[S+](C)[O-])NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 5.0 gram-negative +WYJXDKVIFSVYLG-LEZBKVKUSA-N CSCC[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)C1Cc2cc(O)ccc2CN1 chembl_34 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +YEZXAIKTNATFNU-BGGNUJFISA-N C[C@@H]([C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)C1Cc2cc(O)ccc2CN1 chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +XOMFHWAXLKANEU-QXMZXNMFSA-N C[C@@H]([C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)C1Cc2cccc(O)c2CN1 chembl_34 4.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +YFIDKVVEMUNOKN-JLDOULKXSA-N CSCC[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)C1Cc2cc(O)ccc2CN1 chembl_34 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +IBKGYXSLNPEYQW-IHDBKHCHSA-N CSCC[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZNZNMFXEMFQCEI-MEQDLJNYSA-N C[C@@H]([C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] acid-fast +WCUVJPFUWRZGRI-DTGFBXAHSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCCN(C)C)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +IFDUHMJSLDXJAG-VOGPXDRFSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCCN5CCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 6.0 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] fungi +JUQGGCGVLLMEAF-ALIZDJAKSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCCCN5CCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +NRTBDMYKSOZVJL-UTXRYQEZSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCCCn5ccnc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JFDLXRUGBMBLEI-VYOQWHCRSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCN(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +JFDLXRUGBMBLEI-MESXDVHWSA-N CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCN(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +WMOMOSVVDUTYKN-DDQGRGKMSA-N CCCc1cn(CCNCc2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O5)nn1 chembl_34 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BCKAPGXFXGJLGS-LEFMFOCISA-N CCCCCc1cn(CCCNCc2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O5)nn1 chembl_34 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KKDNYPOUWFETQS-RRDKHWACSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCc5cn(CN6C(=O)c7ccccc7C6=O)nn5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +ULNNSUBBFILYBS-DDQGRGKMSA-N CCCc1cn(CCN2Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C2=N4)O6)nn1 chembl_34 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YCONCNUUYOHQFH-LEFMFOCISA-N CCCCCc1cn(CCCN2Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C2=N4)O6)nn1 chembl_34 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KMKSXWSGCFLDDI-RRDKHWACSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c5c(c(O)c4c3C2=O)CN(Cc2cn(CN3C(=O)c4ccccc4C3=O)nn2)C(=N5)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XLPKMGVYSWAPAJ-RMKNXTFCSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(Oc4ccccc4)C3)cnc2N1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +HNGPQMJMLWSXHM-RMKNXTFCSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(OCc4ccccc4)C3)cnc2N1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +UVJLFLCCLXYDAU-RMKNXTFCSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(COc4ccccc4)C3)cnc2N1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +YHNNTXILFVKHDE-VMPITWQZSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(COc4ccccc4F)C3)cnc2N1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XMPSGKJNOMBDDG-QPJJXVBHSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(COc4cccc(F)c4)C3)cnc2N1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YRFQLJDHWLCIFE-UNXLUWIOSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(COc4ccc(F)cc4)C3)cnc2N1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KDPFLGZZXOFMBA-RMKNXTFCSA-N Cc1ccccc1OCC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +OBLNTTPMAPILBY-VMPITWQZSA-N Cc1cccc(OCC2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)c1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +TYBGSVIOIISSMW-RUDMXATFSA-N Cc1ccc(OCC2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)cc1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +XYBAETFVONTPLC-BJMVGYQFSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(COc4ccc5ccccc5c4)C3)cnc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WJWOOYWICVHSTI-VMPITWQZSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(Cc4nc5ccccc5s4)C3)cnc2N1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +CFMULNDIVXMMNX-VMPITWQZSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(c4nc5ccccc5s4)C3)cnc2N1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +AFINXHDSKJHHKG-RMKNXTFCSA-N Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)sc2ccccc12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTHXOQIDEXDBSX-RMKNXTFCSA-N Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +NXVFDAYGCZYJAY-FPYGCLRLSA-N COc1ccc2oc(C3CN(C(=O)/C=C/c4cnc5c(c4)CCC(=O)N5)C3)c(C)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XBFZWNNKAQIXBO-FARCUNLSSA-N Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)oc2ccc(Cl)cc12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WOJRDDBAKIYLRJ-RMKNXTFCSA-N Cc1cc(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)nc2ccccc12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CLCRJHVGALVENL-QPJJXVBHSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(c4ccccn4)C3)cnc2N1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XWUDCBZHFRCBSR-RMKNXTFCSA-N O=C1CCc2cc(/C=C/C(=O)N3CC(c4ccccc4)C3)cnc2N1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +GZCVUWFPWZQCHS-CSKARUKUSA-N CC(=O)Nc1ccc(/C=C/C(=O)N2CC(c3oc4ccccc4c3C)C2)cn1 chembl_34 6.0 [] [] [] gram-positive +HIJSSOAUKDKOJQ-VOTSOKGWSA-N Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CN(CCN3CCOCC3)C(=O)N4)C2)oc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZIGUFTMNFXVVTK-VOTSOKGWSA-N Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CNCC(=O)N4)C2)oc2ccccc12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MMCXAFBVQRDYJN-BQYQJAHWSA-N Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CN(C)CC(=O)N4)C2)oc2ccccc12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UJLBDPRMLTVUFO-VOTSOKGWSA-N Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CN(CCN3CCOCC3)CC(=O)N4)C2)oc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JGFSOQHMDLGCAF-VOTSOKGWSA-N Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)NCCC(=O)N4)C2)oc2ccccc12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CTKPWFMJTQXUPY-YUMHPJSZSA-N COc1ccc(C2C3=C(N=c4s/c(=C\c5c[nH]c6ccccc56)c(=O)n42)c2ccc(OC)cc2CC3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FYWRIWQRUMDSQO-MXAYSNPKSA-N O=c1/c(=C/c2c[nH]c3ccc(Br)cc23)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SWVAYVWWXUFZPZ-WGARJPEWSA-N COc1ccc2[nH]cc(/C=c3\sc4n(c3=O)C(c3ccc(Cl)cc3)C3=C(N=4)c4ccccc4CC3)c2c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IXLOIGBGWOPVSU-MYYYXRDXSA-N O=c1/c(=C/c2c[nH]c3ccccc23)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PFIJELVKBFJZGI-QQXSKIMKSA-N Cc1[nH]c2ccccc2c1/C=c1\sc2n(c1=O)C(c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YBBNLJYGPFTJAG-VYYCAZPPSA-N COc1ccc(C2C3=C(N=c4s/c(=C\c5c[nH]c6ccc(Br)cc56)c(=O)n42)c2ccc(OC)cc2CC3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QZYRCMYINXVCPG-ZMFRSBBQSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(Br)cc34)c(=O)n2C1c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QSODSXQXBIZWPM-YUMHPJSZSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZIPXYETWUUMYTG-YSMPRRRNSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MEDKDHIFSPLBGA-YUMHPJSZSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2C1c1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 gram-positive +PIZUWTWFZXUFDP-DICXZTSXSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(C)cc34)c(=O)n2C1c1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 gram-positive +KOGDKZAJJQAOOS-ZMFRSBBQSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(Br)cc34)c(=O)n2C1c1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 gram-positive +DBTKWGHMDNYDOO-YSMPRRRNSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2C1c1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 gram-positive +CFLGUTNSAZMKQX-QRQIAZFYSA-N COc1ccc(C2C3=C(N=c4s/c(=C\c5c(C)[nH]c6ccccc56)c(=O)n42)c2ccc(OC)cc2CC3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LCZZMOPJQLWMIH-MBTHVWNTSA-N COc1ccc(C2C3=C(N=c4s/c(=C\c5c[nH]c6ccc(OC)cc56)c(=O)n42)c2ccc(OC)cc2CC3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AMPHKLRMFIXTDR-MYYYXRDXSA-N O=c1/c(=C/c2c[nH]c3ccccc23)sc2n1C(c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 chembl_34 4.0 4.0 gram-positive +BAZGHKVILXYNRF-ZMFRSBBQSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(Br)cc34)c(=O)n2C1c1ccc(F)cc1 chembl_34 4.5 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LFLBYMPKCWOFCX-VYYCAZPPSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(OC)cc34)c(=O)n2C1c1ccc(F)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CITAALOVVOBXDU-YUMHPJSZSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2C1c1ccc(F)cc1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KYDUZPPYFJLKHI-YSMPRRRNSA-N COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2C1c1ccc(F)cc1 chembl_34 4.5 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CJPOSITZOPXTCP-UHFFFAOYSA-N Brc1cncnc1-c1ccco1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IIJFNNGSTSGDHS-UHFFFAOYSA-N Brc1cncnc1C1=CC=C(C2=CC=CCS2)SC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XHMCKMXHKBZACS-UHFFFAOYSA-N Brc1cncnc1-c1cccs1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UOQLMEKUAIGZSO-MDZDMXLPSA-N C1=CCSC(C2=CC=C(c3ncncc3/C=C/c3ccccc3)CS2)=C1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZTPYWTXTZNYBTO-JLHYYAGUSA-N C(=C/c1cncnc1-c1ccc(-c2cccs2)s1)\c1ccc(-c2ccccc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FLCSBBNUPYWHSS-UHFFFAOYSA-N Brc1cncnc1-c1ccc(-c2ccccc2)s1 chembl_34 5.0 [] [] [] acid-fast +MHONRMDDOBZALO-CMDGGOBGSA-N C(=C/c1cncnc1-c1ccco1)\c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HSMXDGKBNZEYPQ-CMDGGOBGSA-N C(=C/c1cncnc1-c1cccs1)\c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SRNGBYZODBSPKN-VAWYXSNFSA-N C(=C/c1cncnc1-c1ccc(-c2ccccc2)s1)\c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NZSKSUXYPVHLKR-JLHYYAGUSA-N C(=C/c1cncnc1-c1cccs1)\c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZBTHZGHKQUAWBM-DTQAZKPQSA-N C(=C/c1cncnc1-c1ccc(-c2ccccc2)s1)\c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SJYFTSNWNGUCJI-JLHYYAGUSA-N C(=C/c1cncnc1-c1ccco1)\c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BWFAPQRLXWNZLX-UHFFFAOYSA-N c1csc(-c2ccncn2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LCLIJPHDTQDHJR-UHFFFAOYSA-N c1ccc(-c2ccc(-c3ccncn3)s2)cc1 chembl_34 5.0 [] [] [] acid-fast +SCMHIYCRXHXJAJ-UHFFFAOYSA-N c1csc(-c2ccc(-c3ccncn3)s2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TUMGIQHUGGTWGH-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)CSc3nc4ccccc4[nH]3)ccc12 chembl_34 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +RKTDLLDEZCGFKQ-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC3CO3)ccc12 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +PMWFRPDZWQLVGT-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC3CO3)cc(OCC3CO3)c12 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KILBOZFBRVNPQG-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)CSc3nc4ccccc4[nH]3)c(OCC(O)CSc3nc4ccccc4[nH]3)cc12 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +PIPRZLKSTIJCJH-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)Cn3cncn3)c(OCC(O)Cn3cncn3)cc12 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GDCFJOBMRMVPAK-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)Cn3cncn3)ccc12 chembl_34 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XFFZMKKJMHWRFR-UHFFFAOYSA-N Cc1cc2ncn(CC(O)COc3ccc4c(C)cc(=O)oc4c3)c2cc1C chembl_34 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DUOANJSEBNVEKQ-UHFFFAOYSA-N Cc1cc2ncn(CC(O)COc3cc4oc(=O)cc(C)c4cc3OCC(O)Cn3cnc4cc(C)c(C)cc43)c2cc1C chembl_34 4.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +CVOCQUHWTKXCRA-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)Cn3nnc4ccccc43)ccc12 chembl_34 5.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FBLVKSVBGQBYOO-VGOFMYFVSA-N Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZLHPOOFSCIDCMV-UDWIEESQSA-N Cc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +URLQVZONOSPILZ-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4nc5ccc(C6=NCCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKYJTQNILXVRDJ-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cn5cc(C6=NCCCN6)ccc5n4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UWBWRBQXWGFBMY-UHFFFAOYSA-N c1cc2oc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)cc3)cc2cc1C1=NCCCN1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +INKJKUYFZNDHGU-UHFFFAOYSA-N OC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(O)CN7)cc6o5)cc4)[nH]c3c2)NC1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HYYMDHLAXIIYDS-UHFFFAOYSA-N COC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(OC)CN7)cc6o5)cc4)[nH]c3c2)NC1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +JSUCPHMRXWAGKH-UHFFFAOYSA-N Fc1cc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)ccc1-c1cc2ccc(C3=NCCCN3)cc2o1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZKKIEPMJZLIJPQ-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)s3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WSIQJSDHBPRSLH-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)cn3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LZWRRJAKZAOWEN-UHFFFAOYSA-N CC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(C)CN7)cc6o5)cn4)[nH]c3c2)NC1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +UCYHYNDZPBOWKD-UHFFFAOYSA-N Cc1c(-c2ccc(-c3cc4ccc(C5=NCCCN5)cc4o3)cc2)[nH]c2cc(C3=NCCCN3)ccc12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SDSUCMMPXJCFRC-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5s4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UPISHMDPHYVHNN-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +IPMYZQATPUTDDW-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WKISEUWBBYKLGT-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cn5ccc(C6=NCCCN6)cc5n4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +RKQGEESOSRMZKJ-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5o4)cc3)[nH]c2cc1C1=NCCN1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YCBFOFFHHKXNQO-UHFFFAOYSA-N FC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(F)CN7)cc6o5)cc4)[nH]c3c2)NC1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NQWQXYLIKGZRIG-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5o4)s3)[nH]c2cc1C1=NCCN1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LXNPUYHFEXOYGF-UHFFFAOYSA-N FC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(F)CN7)cc6o5)s4)[nH]c3c2)NC1 chembl_34 6.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JWTOOWJMTUJDRX-UHFFFAOYSA-N FC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(F)CN7)cc6o5)cn4)[nH]c3c2)NC1 chembl_34 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KGVOVCUPXFFZAJ-UHFFFAOYSA-N CC1CNC(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NC(C)CN7)cc6o5)cc4)[nH]c3c2)=N1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +SECRLQHZJCTBSU-UHFFFAOYSA-N NCCCNc1cc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)ccc1-c1cc2ccc(C3=NCCCN3)cc2o1 chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CJIKRGYLWVKDFC-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cn5ccc(C6=NCCN6)cc5n4)cc3)[nH]c2cc1C1=NCCN1 chembl_34 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RLSDZOFTEQQPGZ-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cn5cc(C6=NCCN6)ccc5n4)cc3)[nH]c2cc1C1=NCCN1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +UZFXPRJUZJRXDY-UHFFFAOYSA-N CC1CNC(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NC(C)CN7)cc6o5)s4)[nH]c3c2)=N1 chembl_34 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WUQIXCLDJBCEMF-UHFFFAOYSA-N OC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(O)CN7)cc6o5)s4)[nH]c3c2)NC1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BLLPDLUPGXXTHF-UHFFFAOYSA-N CN(C)c1ccc(-c2ccc(-c3cc4ccc(C5=NCCCN5)cc4[nH]3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PUYXTHZGJVJORC-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cnc(N5CCOCC5)nc4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 5.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UZETVJZYEJKLDO-UHFFFAOYSA-N c1cc2cc(-c3ccc(-c4cnc(N5CCCC5)nc4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DWHSRRQNSXRYEY-UHFFFAOYSA-N OC1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(O)CN7)cc6o5)cn4)[nH]c3c2)NC1 chembl_34 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YGGTVJAJLYMAPY-UHFFFAOYSA-N CC1CNC(c2ccc3cc(-c4ccc(-c5ccc(N(C)C)cc5)cc4)[nH]c3c2)=N1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UIYSWOASGBSHPJ-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)Cn3nnc4ccccc43)c(OCC(O)Cn3nnc4ccccc43)cc12 chembl_34 4.0 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VYNZRAQVFWVIBY-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)Cn3cnc4ccccc43)c(OCC(O)Cn3cnc4ccccc43)cc12 chembl_34 3.5 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XGYWFNBUMDLLLG-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)Cn3cnc4ccccc43)ccc12 chembl_34 3.0 3.5 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GJGMZSARMMWIND-UHFFFAOYSA-N Cc1c(-c2ccc(-c3cc4ccc(C5=NCCCN5)cc4o3)cc2)[nH]c2cccc(C#N)c12 chembl_34 5.5 5.0 gram-positive +MVDHMYXBQJXLGA-UHFFFAOYSA-N CC1CNC(c2ccc3cc(-c4ccc(-c5cnc(N6CCOCC6)nc5)cc4)[nH]c3c2)=N1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LNIMDQHTQVZXNC-UHFFFAOYSA-N CC1CNC(c2ccc3cc(-c4ccc(-c5cnc(N6CCCC6)nc5)cc4)[nH]c3c2)=N1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JHVZIJYERTWKDI-UHFFFAOYSA-N N=C(NC1CCCCC1)c1ccc2nc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)[nH]c2c1 chembl_34 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NFSBLRCBKYIZRS-UHFFFAOYSA-N CNc1sc(C(C)=O)c(N)c1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RBTDXMDBLZZZNC-UHFFFAOYSA-N C=CCNc1sc(C(C)=O)c(N)c1C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 6.0 5.0 6.0 [] [] [] fungi +ZWSWALVIZDPHBB-UHFFFAOYSA-N CC(=O)c1sc(NC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1N chembl_34 6.0 6.0 7.0 [] [] [] fungi +DAERWIAWNHEIIA-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3c(Nc4ccccc4)sc(C#N)c3N)cc2)c1C chembl_34 4.0 3.5 5.0 fungi +JJJTWIVYIAMYRR-SFQUDFHCSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C/c3ccccc3)cc2)c1C chembl_34 5.0 6.0 5.0 gram-negative +JQXATZBDBRDFTM-LFIBNONCSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C/c3ccc(Cl)cc3)cc2)c1C chembl_34 6.0 6.0 6.0 fungi +IWQBRRMQBGRLJV-GXDHUFHOSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C/c3ccco3)cc2)c1C chembl_34 5.0 7.0 4.0 gram-negative +UKLXHVRNOKQVNW-MHWRWJLKSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C/c3cccnc3)cc2)c1C chembl_34 7.0 7.0 6.0 gram-positive +CZPMBDQQKXYQCD-UHFFFAOYSA-N COc1ccc(-c2[nH]nc(N)c2C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 chembl_34 6.0 5.0 7.0 [] [] ['Alkaloids'] fungi +HFUFPVZVXOPONL-JLHYYAGUSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C/N(C)C)cc2)c1C chembl_34 6.0 5.0 6.0 fungi +RZNRIROTHVYKIB-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cn[nH]c3N)cc2)c1C chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +QFXQCEZJLCHQQT-HKOYGPOVSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=N/Nc3ccccc3)cc2)c1C chembl_34 5.0 4.5 5.0 fungi +QLCKNGOPDMRJFA-NCELDCMTSA-N COc1ccc(N/N=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 chembl_34 6.0 5.5 5.0 gram-positive +UMXBHYCGUMAZDA-LHLOQNFPSA-N CCOc1ccc(N/N=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 chembl_34 6.0 5.0 5.0 gram-positive +TYQULPVJJHGHFA-UHFFFAOYSA-N CCOc1ccc(-n2nc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(N)c2C#N)cc1 chembl_34 6.0 5.0 7.0 fungi +XJXWFLNJGUBPBJ-UHFFFAOYSA-N Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(=O)c1C#N chembl_34 7.0 6.0 7.0 [] [] ['Alkaloids'] fungi +VVNIIHYWBVQLIG-UHFFFAOYSA-N COc1ccc(-c2c(C#N)c(N)n(-c3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(=O)c2C#N)cc1 chembl_34 6.0 5.0 6.0 fungi +SLAYETPBNVWXAZ-UHFFFAOYSA-N COc1ccc(-c2c(C#N)c(S)n(-c3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(=O)c2C#N)cc1 chembl_34 6.0 6.0 6.0 fungi +BKWFNOVQFQWROZ-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(-n3c(S)c(C#N)c(-c4ccc(Cl)cc4)c(C#N)c3=O)cc2)c1C chembl_34 6.0 6.0 6.0 fungi +SZUVHKXEECWQDD-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(-n3c(S)c(C#N)c(-c4ccco4)c(C#N)c3=O)cc2)c1C chembl_34 7.0 6.0 6.0 gram-positive +ONKXFLNHPSUWRG-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(-n3c(S)c(C#N)c(-c4cccnc4)c(C#N)c3=O)cc2)c1C chembl_34 6.0 5.0 6.0 fungi +GNPGLDWEEXXSKL-KMQJBDDJSA-N CC(=O)OC[C@H]1O[C@@H](Sc2c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c(=O)n2-c2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 7.0 7.0 6.0 gram-positive +NHUHCSRWZMLRLA-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C chembl_34, spark 5.25 4.5 4.0 [] [] [] gram-positive +CSFWPUWCSPOLJW-UHFFFAOYSA-N O=C1C=C(O)C(=O)c2ccccc21 chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +UGIDCURWAUPEDH-UHFFFAOYSA-N COC(=O)CNC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +CPCASBBMISNTFT-VIFPVBQESA-N COC(=O)[C@H](C)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +LDKDIBGLTNRCMJ-INIZCTEOSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +JSQYLMJSBCDYGL-ZDUSSCGKSA-N COC(=O)[C@H](CC(C)C)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +ICWPKVUQNMVPPZ-VOJFVSQTSA-N CC[C@H](C)[C@H](NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O)C(=O)OC chembl_34 5.0 5.0 [] [] [] fungi +PHQLNJXIVJNHCO-KRWDZBQOSA-N COC(=O)[C@@H](NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O)C(C)C chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +IMYWWNXRSGZQAX-UHFFFAOYSA-N COC(=O)CNC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +ZQBRLZFIOGHFNU-VIFPVBQESA-N COC(=O)[C@H](C)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +FADWSSHNTPQXLC-KRWDZBQOSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +BWWRVOJZHQSVLQ-AWEZNQCLSA-N COC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +LRSDJEIMKNDEBK-NHYWBVRUSA-N CC[C@H](C)[C@H](NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O)C(=O)OC chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +SBUHIFWOWDVRGZ-AWEZNQCLSA-N COC(=O)[C@@H](NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O)C(C)C chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +ADPBTOYJQCOVNS-UHFFFAOYSA-N COC(=O)CCCNC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +CTNBGNQJPKPJBU-UHFFFAOYSA-N COC(=O)CNC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +QIJJTLIZUZIFOU-JTQLQIEISA-N COC(=O)[C@H](C)NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 ['Naphthoquinones', 'Prenyl quinone meroterpenoids'] ['Naphthalenes', 'Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +YADQIVOHWMKDAP-SFHVURJKSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +QMVSKSTZYADVAB-HNNXBMFYSA-N COC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +SXQCNXMBOULRCU-ZBEGNZNMSA-N CC[C@H](C)[C@H](NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O)C(=O)OC chembl_34 5.0 5.0 [] [] [] fungi +AUPYGDXWBCATIT-HNNXBMFYSA-N COC(=O)[C@@H](NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O)C(C)C chembl_34 5.0 5.0 [] [] [] fungi +RDOJFVOMWVPOFM-UHFFFAOYSA-N COC(=O)CCCNC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +ZJBNBWAIOIGYRH-UHFFFAOYSA-N COC(=O)CNC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +YFGXNWZMVUZNMM-JTQLQIEISA-N COC(=O)[C@H](C)NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +JUANJSFSPGYYSQ-KRWDZBQOSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +CHQCYPXNRBCUCR-AWEZNQCLSA-N COC(=O)[C@H](CC(C)C)NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O chembl_34 5.0 5.0 [] [] [] fungi +FXZSTULLVISJPD-INIZCTEOSA-N COC(=O)[C@@H](NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O)C(C)C chembl_34 5.0 5.0 [] [] [] fungi +CTGOSWDPAONOMH-UHFFFAOYSA-N COC(=O)CCCNC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +XZAVSRMRDSNEFT-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1 chembl_34 5.0 gram-positive +KCTSXKZCBMEVNF-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(C(O)Cc2cn(Cc3ccccc3)nn2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +BASKPUNYJAACQO-UHFFFAOYSA-N CC(O)(Cc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QVYJZGKMFBBQEB-UHFFFAOYSA-N O=C(Cn1cc(CC(O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JFQBSHUNPJRCCF-UHFFFAOYSA-N O=C(Cn1cc(CC(O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(Br)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +BRGVWZPPDMOKID-UHFFFAOYSA-N CC(O)(Cc1cn(CC(=O)c2ccc(F)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PMSLTZPRMRDVEP-UHFFFAOYSA-N CC(O)(Cc1cn(CC(=O)c2ccc(Br)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +KJAIZRVXKVMJIA-UHFFFAOYSA-N CC(O)(Cc1cn(CC(=O)c2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +MLXAQWYIGQIKFV-UHFFFAOYSA-N O=C(Cn1cc(COC(Cc2cn(CC(=O)c3ccc(S(=O)(=O)c4ccccc4)cc3)nn2)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UVUGXFORLZTYTE-UHFFFAOYSA-N O=C(Cn1cc(COC(Cc2cn(CC(=O)c3ccc(F)cc3)nn2)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(F)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DGPWHUJRUUPSCZ-UHFFFAOYSA-N O=C(Cn1cc(COC(Cc2cn(CC(=O)c3ccc(Br)cc3)nn2)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(Br)cc1 chembl_34, spark 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VJMWRBKBMBJOMY-UHFFFAOYSA-N O=C(Cn1cc(COC(Cc2cn(CC(=O)c3ccccc3)nn2)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccccc1 chembl_34, spark 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZZLGXHPCPZDJBZ-UHFFFAOYSA-N CC(Cc1cn(CC(=O)c2ccc(F)cc2)nn1)(OCc1cn(CC(=O)c2ccc(F)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +COUOOXYBIPXDLF-UHFFFAOYSA-N CC(Cc1cn(CC(=O)c2ccc(Br)cc2)nn1)(OCc1cn(CC(=O)c2ccc(Br)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CJZYHGMHHKFUEK-UHFFFAOYSA-N O=C(Cn1cc(CC(O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NHPACWGBTCGWJJ-UHFFFAOYSA-N O=C(Cn1cc(CC(O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccccc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +FYSHDJPKIQEVDK-UHFFFAOYSA-N CC(Cc1cn(Cc2ccccc2)nn1)(OCc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +YKCAJQAIADECGE-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCNCC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VDJULJXGLSZROC-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCN(C)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QXYZNZNMQDATSY-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCS(=O)(=O)CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BKNATCDEOSCOPG-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCSCC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VMYZHYBZSCLMIL-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCOCC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZLZREBXCPOENLZ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCCCC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FFIBBUCDSWXWCR-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCCC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DEYOAOPAAYAYCE-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(O)(CC)CC)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VYJVNONCSONTBT-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(CO)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HFBFHSCEHRGIBX-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PURGVDYZNHSRDF-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FBSYYAXYECNZST-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(C)(O)C4)ccn3)c2s1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VRZKBSWJPUKXHM-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(O)C4)ccn3)c2s1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SBXMEQQDQVDQAD-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(OC)C4)ccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MCUQIJBJHGAQSI-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(C)(O)C4)ccn3)c2s1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QOHZXZWNMWSGLM-LJQANCHMSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](O)C4)ccn3)c2s1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NEAKHHVTXPOTKB-HXUWFJFHSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](OC)C4)ccn3)c2s1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BJXATCGKBNBNMW-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CNC4CC4)ccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DRZFQRVRGCRDPV-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)(F)C4)ccn3)c2s1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VOLHYRYLALCBEI-IBGZPJMESA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@H](F)C4)ccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VOLHYRYLALCBEI-LJQANCHMSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@@H](F)C4)ccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +URMYCJJHVDVNAS-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCCC4)ccn3)c2s1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UHWWWVTWDYLDSZ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(O)CO)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HICIUAOWQVGRSI-FUHWJXTLSA-N CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@@H](O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ATYNSBMLNCXTPH-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCOCC4O)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HICIUAOWQVGRSI-WMZOPIPTSA-N CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@H](O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GYNKVEDHBWSURD-IRXDYDNUSA-N CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@H](O)C(F)F)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ULPRFGALBOSKOA-XIKOKIGWSA-N CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@@H](C)O)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UKMKVCUXCNKRPN-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CN4CCOCC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QSXYKSGQLYNUAX-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CO)nc3)cc(-c3ccccn3)c2s1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WNBNVYZMEMNXNA-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C4CC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QVGAPXNTEONFMP-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(C)(C)C)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NCZLPTIUGGTUBA-UHFFFAOYSA-N CCCC(O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)cn1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YRSSUWUAPGRZQK-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CC)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AALKVJXFHYKNNI-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)COC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QSSIULGDIOLINI-CCVNUDIWSA-N CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)O)CC4)nc3)cc(/C=N/OC)c2s1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XEZBEYSHCNQCTR-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CNC4)nc3)cc(-c3ccccn3)c2s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IHSUAWFTTKSVJA-SCZZXKLOSA-N Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2S(C)(=O)=O)c(Cl)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WKUCIXRHFLRSRK-ZJUUUORDSA-N CO[C@H]1CN(c2nc(-c3ncc[nH]3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NVRFOEPUPSRNGV-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)OCC(CCCNC(=O)c1cccc(O)c1O)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ALIQPRLGOJVXNI-UHFFFAOYSA-N O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)OCC(CCCNC(=O)c1cccc(O)c1O)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YHLVAOFKHYXUGI-UHFFFAOYSA-N O=C(CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)OCC(CCCNC(=O)c1cccc(O)c1O)(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VGOIZJNXCMMPBR-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YNZVLEOKKXRBDE-UHFFFAOYSA-N COC(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SCQOWIWIVGRCFZ-UHFFFAOYSA-N O=C(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +VTSDYRZQNUIYLB-UHFFFAOYSA-N Cc1cn(-c2c(-c3cc(-c4ccccc4)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1 chembl_34, spark 3.0 4.0 gram-negative +ZJNHYLDGGGTETI-UHFFFAOYSA-N CC(O)(Cc1cn(CC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AUSRALXXIXNSQY-UHFFFAOYSA-N CC(Cc1cn(CC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)(OCc1cn(CC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WVUGGGOVGGWZSA-UHFFFAOYSA-N CC(Cc1cn(CC(=O)c2ccccc2)nn1)(OCc1cn(CC(=O)c2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34, spark 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PJEDSOBAGOWLLN-UHFFFAOYSA-N O=S(=O)(c1ccccc1)c1ccc(C(Cc2cn(Cc3ccccc3)nn2)OCc2cn(Cc3ccccc3)nn2)cc1 chembl_34, spark 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LOHKXFQLAZJWHO-UHFFFAOYSA-N CCNC(=O)Nc1ccc(C(=O)Nc2cccc(F)c2)cn1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-positive +ADNUHFJBQGIBAF-UHFFFAOYSA-N CCNC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2)cn1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-positive +QWMFKYYKCBFADM-UHFFFAOYSA-N CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2)cn1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-positive +XQEFOQFUHGWPSD-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(C(=O)Nc2cccc(C)c2)cn1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-positive +UAACSCYQYYDXIH-UHFFFAOYSA-N CCNC(=O)Nc1cc(-n2cccn2)c(C(=O)Nc2cccc(Cl)c2)cn1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YSAOQGLUGNNBME-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccccc2)cn1 chembl_34, spark 6.0 4.75 [] [] ['Alkaloids'] gram-positive +MHWAJESHXFEOOW-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccc(C)c2)cn1 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +NWKITMVHAGNKIP-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccc(Cl)c2)cn1 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PAQUBBVFIYHPDN-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccnc2)cn1 chembl_34, spark 6.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LJDGUSFBONSVGJ-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(N3CCOCC3)nc2)cn1 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +RVKZOHUACTYRCJ-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(NC(C)=O)nc2)cn1 chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +JONHESQYKRXXHZ-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2ccccc2)cn1 chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FQGIFVMQXGSXBK-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2cccnc2)cn1 chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IYJZRZIDVYDIHE-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccc(O)cc2)c(C(=O)Nc2cccnc2)cn1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NHLOTGIWHZMOCX-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccc(OC)cc2OC)c(C(=O)Nc2cccnc2)cn1 chembl_34, spark 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SFGMBXFGJKOLMP-UHFFFAOYSA-N CCNC(=O)Nc1ccc(C(=O)Nc2cccnc2)cn1 chembl_34, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BRZSQPNUXQWGJT-UHFFFAOYSA-N CCNC(=O)Nc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cn1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NLWOAXVPZGISHE-UHFFFAOYSA-N CCNC(=O)Nc1ccc(C(=O)Nc2ccncc2)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YQYCIWQOVOMHTE-UHFFFAOYSA-N CCNC(=O)Nc1cc(-n2ccnc2)c(C(=O)Nc2cccc(Cl)c2)cn1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-positive +PKZNGTXURVSDRW-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2nccs2)cn1 chembl_34, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HOEIMWSKVWVSFK-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2cccnc2)cn1 chembl_34, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BAXCKUWTBMMQAP-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2cccc(Cl)c2)cn1 chembl_34, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GIULFSFYFXUTDM-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2cccnc2)c(C(=O)Nc2cccc(C)c2)cn1 chembl_34, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YMYSBGNTLMKPJD-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2ccccc2)c(C(=O)Nc2cccc(Cl)c2)cn1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-positive +DTLIOBULPHFNCN-UHFFFAOYSA-N CCNC(=O)Nc1cc(NCc2cccnc2)c(C(=O)Nc2cccnc2)cn1 chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZOVHLAOQOUHTLL-UHFFFAOYSA-N CCNC(=O)Nc1cc(NCc2cccnc2)c(C(=O)Nc2ccccc2)cn1 chembl_34, spark 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NULLOLQKFUOFDL-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(-n3cncn3)nc2)cn1 chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-positive +CMJWAWCQWNYYPT-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)NCc2cccnc2)cn1 chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SWSSOADKNJTDAL-YFJJBTQPSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)CC1N chembl_34, spark 6.0 6.0 7.0 [] [] ['Alkaloids'] acid-fast +NTBAZCSUZZNGNO-DBILBVKRSA-N CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)[C@H]1CN chembl_34, spark 7.0 6.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JBZFBUOBRYZTNE-FGIGIVEXSA-N CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1CN chembl_34, spark 7.0 7.0 6.0 [] [] ['Alkaloids'] gram-positive +KOBADWSPGIBBLM-LFNYMHRRSA-N CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1CN chembl_34, spark 7.0 6.5 7.0 [] [] ['Alkaloids'] gram-positive +FWCDXRJLMOIUSR-KBVPBKJRSA-N NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N/OCc1ccccc1 chembl_34, spark 7.0 6.0 7.0 [] [] ['Alkaloids'] gram-positive +YFBLAEJMKHEVJO-FQCLHORWSA-N CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@H]1CN chembl_34, spark 6.5 6.5 6.0 [] [] ['Alkaloids'] gram-positive +RFEGFOVJMDRXDL-VINUGGHZSA-N CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC1CN chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BAAWPQURTJMLPF-QBFYDWFKSA-N CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1CN chembl_34, spark 7.5 6.75 7.0 [] [] ['Alkaloids'] gram-positive +HHFJZNHURRQJDJ-YHOLVWQYSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N/OCc1ccccc1 chembl_34, spark 6.5 6.75 6.0 [] [] ['Alkaloids'] gram-negative +XFQFQPNFZLGKJX-SXJZQIBASA-N CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)CC1CN chembl_34, spark 6.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XONYOAPMOHFAKW-NYIIUBGBSA-N CO/N=C1/CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1N chembl_34, spark 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CKJYHSTZQCBWNW-MLGBKARZSA-N CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@H]1CN chembl_34, spark 6.0 6.5 7.0 [] [] ['Alkaloids'] acid-fast +XWMYMOOGSQRMAI-XSOROHCJSA-N NC[C@H]1/C(=N\OCc2ccccc2)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F chembl_34, spark 7.0 6.25 6.0 [] [] ['Alkaloids'] gram-positive +CKJYHSTZQCBWNW-IDRCDFDOSA-N CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@@H]1CN chembl_34, spark 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YFBLAEJMKHEVJO-LGSSUNLKSA-N CCO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@@H]1CN chembl_34, spark 7.0 6.25 6.0 [] [] ['Alkaloids'] gram-positive +XWMYMOOGSQRMAI-MTMNVZJUSA-N NC[C@@H]1/C(=N\OCc2ccccc2)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VQKNYFTUGVTGHI-VUEFXLMISA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC1N chembl_34, spark 6.0 5.75 5.0 [] [] ['Alkaloids'] gram-positive +OLDHJEXGOLOTMJ-YQACCZICSA-N CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC1CN chembl_34, spark 6.0 5.25 5.0 [] [] ['Alkaloids'] gram-positive +ZDDNGEZSAWHJHF-FUTAHZFSSA-N NCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)C/C1=N/OCc1ccccc1 chembl_34, spark 6.0 5.5 5.0 [] [] ['Alkaloids'] gram-positive +IDQDTHZXYKUCQC-KEBQAVJESA-N CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1N chembl_34, spark 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RSWSYKBZJLJUQT-OYJFQKFYSA-N CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1CN chembl_34, spark 7.0 6.5 7.0 [] [] ['Alkaloids'] gram-positive +CCRZGHRYQSQCDZ-XGRPOSTHSA-N CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@H]1CN chembl_34, spark 6.0 6.25 6.0 [] [] ['Alkaloids'] gram-negative +DOYXFBAYCBKTSP-DBILBVKRSA-N CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@H]1CN chembl_34, spark 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CJIWCNJWKQNSQL-AWQBQARVSA-N NC[C@H]1/C(=N\OCc2ccccc2)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F chembl_34, spark 6.0 6.25 6.0 [] [] ['Alkaloids'] gram-negative +CCRZGHRYQSQCDZ-YTMAUPNQSA-N CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@@H]1CN chembl_34, spark 6.0 6.5 5.0 [] [] ['Alkaloids'] gram-negative +DOYXFBAYCBKTSP-ZFYPCNRMSA-N CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)[C@@H]1CN chembl_34, spark 6.0 5.75 5.0 [] [] ['Alkaloids'] gram-positive +CJIWCNJWKQNSQL-JMINAANHSA-N NC[C@@H]1/C(=N\OCc2ccccc2)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F chembl_34, spark 6.0 5.5 6.0 [] [] ['Alkaloids'] gram-positive +CADBSIMHEVPUNW-UHFFFAOYSA-N O=C(O)c1c(F)ccc(N2CCC(O)CC2)c1C(=O)O chembl_34 6.0 [] [] [] gram-negative +WHCKCCDPUOWOSW-UHFFFAOYSA-N O=C(O)c1cccc(N2CCC(O)CC2)c1C(=O)O chembl_34 6.0 [] [] [] gram-negative +LMPGJDNCUWYPPG-UHFFFAOYSA-N Cc1ccc(N2CCC(O)CC2)c(C(=O)O)c1C(=O)O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RQNGLFFOXBUVKC-UHFFFAOYSA-N O=C(O)c1c(N2CCC(O)CC2)ccc(N2CCC(O)CC2)c1C(=O)O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +AEAIDSFLMYXTPP-UHFFFAOYSA-N CN(C)c1ccc(N2CCC(O)CC2)c(C(=O)O)c1C(=O)O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WUXLQGUKVVFHTI-UHFFFAOYSA-N NNC(=O)CC(=O)Nc1ccc(F)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JURSCCFQWGSBSP-UHFFFAOYSA-N CCNC(=O)Nc1ccc(C(=O)Nc2cccc(C#N)c2)cn1 chembl_34 4.0 gram-positive +AUWGMDYISSBOED-CCNMWVGKSA-N O=C1C=C[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@@H]1O[C@@H]1[C@@H]3O chembl_34 4.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +WGCFPWGLKTUIGC-BTDHYDEWSA-N CO[C@@H]1CC(=O)[C@]23O[C@]2([C@@H](O)[C@H]2O[C@H]2C32Oc3cccc4cccc(c34)O2)[C@H]1O chembl_34 4.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +AEHDWPXNIOFWQB-XIZHOQIMSA-N O=C1C[C@@H](O)[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@@H]1O[C@@H]1[C@@H]3O chembl_34 4.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +VECNRBBJPZNVDG-SBIIOWDGSA-N O=C1C=C[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@H](O)[C@@H](O)[C@@H]3O chembl_34 4.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +KDRDVNRYLTWNLC-XMCHAPAWSA-N O=C1C(Cl)=CC2(Oc3cccc4cccc(c34)O2)[C@]23O[C@]12[C@H](O)CCC3=O chembl_34 4.5 5.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-negative +QXONVTMVYZPQIX-QGZVFWFLSA-N Oc1ccc(O)c2c1C=C[C@@H](O)C21Oc2cccc3cccc(c23)O1 chembl_34 4.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +IDLZGEAPEUPIGD-MRXNPFEDSA-N O=C1C[C@@H](O)C2(Oc3cccc4cccc(c34)O2)c2c(O)ccc(O)c21 chembl_34 4.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +YUSPOKSZSCPJJV-GUDVDZBRSA-N Oc1ccc(O)c2c1[C@@H](O)[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1 chembl_34 4.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +HDSAIJZBOBVWLA-GUDVDZBRSA-N Oc1cccc2c1[C@@H](O)[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1 chembl_34 5.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +FWKBFPFKHVTISW-FCEXRKLGSA-N Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JLPCXBVDHBKHIR-UHFFFAOYSA-N O=c1cc(OCC(O)CN2CCN(c3ccccc3)CC2)c2ccccc2o1 chembl_34, spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RGEKHBODRSCGNZ-UHFFFAOYSA-N Cc1ccc(N2CCN(CC(O)COc3cc(=O)oc4ccccc34)CC2)c(C)c1 chembl_34, spark 6.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MIKWVFMHEMFLTJ-UHFFFAOYSA-N O=c1cc(OCC(O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2o1 chembl_34, spark 5.5 4.0 gram-positive +GNASTNRDLFNCJQ-UHFFFAOYSA-N COc1ccccc1N1CCN(CC(O)COc2cc(=O)oc3ccccc23)CC1 chembl_34, spark 5.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YTZJHDWIXNYJLD-UHFFFAOYSA-N COc1cccc(N2CCN(CC(O)COc3cc(=O)oc4ccccc34)CC2)c1 chembl_34, spark 6.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +TZWAZCTXSKEXFZ-UHFFFAOYSA-N COc1ccc(N2CCN(CC(O)COc3cc(=O)oc4ccccc34)CC2)cc1 chembl_34, spark 6.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QVRKZWVZNWDNPD-UHFFFAOYSA-N O=c1cc(OCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc2o1 chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UTVWHZVOUFXWPM-UHFFFAOYSA-N O=c1cc(OCC(O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2o1 chembl_34, spark 6.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WHAJJMAIZMFDSX-UHFFFAOYSA-N O=c1cc(OCC(O)CN2CCN(c3ccccc3Cl)CC2)c2ccccc2o1 chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FPDQKFRBPPNIEV-UHFFFAOYSA-N O=c1cc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2o1 chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZLRQHBVDQIKSOM-UHFFFAOYSA-N O=c1cc(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc2o1 chembl_34, spark 6.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SBHDWOLKRFPQBS-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1 chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XSBSBLHHMSRTIG-UHFFFAOYSA-N Cc1ccc(N2CCN(C(=O)COc3cc(=O)oc4ccccc34)CC2)c(C)c1 chembl_34, spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ALTKYIHHBZWGAW-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 chembl_34, spark 6.0 4.0 gram-positive +PFDKKWOSCIRZHZ-UHFFFAOYSA-N COc1ccccc1N1CCN(C(=O)COc2cc(=O)oc3ccccc23)CC1 chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QTDFKCQBNZSDQT-UHFFFAOYSA-N COc1cccc(N2CCN(C(=O)COc3cc(=O)oc4ccccc34)CC2)c1 chembl_34, spark 5.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PXSFNCYTRBMMAZ-UHFFFAOYSA-N COc1ccc(N2CCN(C(=O)COc3cc(=O)oc4ccccc34)CC2)cc1 chembl_34, spark 6.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +TZUDYTDNALTKDO-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2cccc(Cl)c2Cl)CC1 chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PKKUPJBNYDTFOM-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34, spark 6.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ULZOKEVCMXJMCM-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2Cl)CC1 chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DICVBSWRZKJOEK-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1 chembl_34, spark 6.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QENLVZFJTAHMMQ-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2F)CC1 chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FPPPXTWVBWUUER-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 chembl_34, spark 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MQCHJDYXYPQVSA-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 chembl_34, spark 6.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZHCXDLOCSOVNSX-UHFFFAOYSA-N O=c1cc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c2ccccc2o1 chembl_34, spark 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HTLYRLFRLVTNIN-UHFFFAOYSA-N O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2)CC1 chembl_34, spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PUBFVCPTKNRBGA-UHFFFAOYSA-N O=c1cc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c2ccccc2o1 chembl_34, spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +IJSCMUKJCQFXBO-UHFFFAOYSA-N CCCCCCCCCC(=O)N(CCCN)CCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PHHJFOLVBHVJOX-UHFFFAOYSA-N CCCCCCCCCCCC(=O)N(CCCN)CCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SSONTWRZIGCFNY-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)N(CCCN)CCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YEILVYJKLFEKOM-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)N(CCCN)CCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 4.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CXJGIVGWMBBPQN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QNSHIBBUMUBARX-YBZGWEFGSA-N CCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)Cc1ccccc1)CCCNC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +XJRQOPAISSPJFX-VIZPSHFESA-N CCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)Cc1ccccc1)CCCNC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YUOIHRYKXAKZAL-CZZKCPPWSA-N CCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)Cc1ccccc1)CCCNC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LCNUJMSKPHXKNB-ZEUUMAKDSA-N CCCCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)Cc1ccccc1)CCCNC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JUBBCPBVGXOSRK-YZKNFPDRSA-N CCCCCCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)Cc1ccccc1)CCCNC(=O)[C@@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XJRQOPAISSPJFX-VJXHLTRHSA-N CCCCCCCCCCCC(=O)N(CCCNC(=O)[C@H](N)Cc1ccccc1)CCCNC(=O)[C@H](N)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +LCOTVTJDVZGMGJ-HTVAGRJCSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 chembl_34 4.0 3.0 3.5 gram-positive +OPSFVQOOGNAYSD-GGFWBKMRSA-N N#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 5.0 4.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AIEPOCFOPQWQTQ-NBRVXRETSA-N C=CCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12 chembl_34 4.0 4.0 3.5 gram-positive +CENYGJFPVKWSKL-ZRYLQVHWSA-N CCCCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12 chembl_34 3.5 4.0 3.0 gram-negative +CRKYMMVXKPSNER-IIQUXBQOSA-N CN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12 chembl_34 4.0 4.0 gram-positive +QWXZGIKDFPTPGT-UHFFFAOYSA-N CCN(CC)c1ccc(NC(=O)CC(=O)NN)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +RLXWUFAYVBLGRG-UHFFFAOYSA-N CCCCc1ccc(NC(=O)CC(=O)NN)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SJVWMOMPMLJKOY-UHFFFAOYSA-N CCCc1ccc(NC(=O)CC(=O)NN)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IUYUGXHHCXGLOO-UHFFFAOYSA-N NNC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +RDTWSCVXBKAORI-UHFFFAOYSA-N NNC(=O)CC(=O)Nc1ccccc1C(=O)O chembl_34 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PWNDVCGSRGYOLJ-UHFFFAOYSA-N NNC(=O)CC(=O)Nc1ccc(C(=O)O)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +NQUAGYJEMJBPCZ-NBRVXRETSA-N C#CCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12 chembl_34 3.5 4.0 [] [] [] gram-negative +HZPUEYVHJRSJNR-GGFWBKMRSA-N N#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CCCN2[C@]2(C(=O)Nc3ccc([N+](=O)[O-])cc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 3.5 4.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +XKWBMAOXKOOPHF-IIVFXKCTSA-N N#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CSCN2[C@]2(C(=O)Nc3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 3.0 3.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +MJMJKCYZNGGXRR-YBQCGKRESA-N C=CCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CSCN12 chembl_34 3.5 3.0 4.0 fungi +CYKRXFGCLQQZHI-SKKCJRRGSA-N N#C[C@]1(C(=O)c2c[nH]c3ccccc23)C2CSCN2[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 4.0 4.0 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WFAGOUZOHRJAQY-NBRVXRETSA-N CCCCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CSCN12 chembl_34 4.0 3.0 4.0 fungi +YCTFREAYDSETFM-GGFWBKMRSA-N CN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CSCN12 chembl_34 4.0 3.0 gram-positive +LPTVULPJOMNTHU-HTVAGRJCSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@]12C(=O)Nc1ccccc12 chembl_34 3.0 3.0 3.0 fungi +VGHIFFFACGWQHD-JDDRPVQOSA-N C=CCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C chembl_34 4.0 4.0 4.0 fungi +WNNDMDNKALXCQK-ANXVSDTMSA-N CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 chembl_34 3.0 4.0 3.0 gram-negative +ANNVCAPJAIGFJZ-RERQWFPOSA-N CCCCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C chembl_34 3.5 3.0 3.5 fungi +GSDZVXLFBVQLDA-FTMYYPKXSA-N CN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C chembl_34 3.0 3.0 3.5 fungi +YUGXUJGUZOFZBV-JDDRPVQOSA-N C#CCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)CN2C chembl_34 3.0 4.0 3.5 [] [] [] gram-negative +YBMBIAFTYYWCPL-UHFFFAOYSA-N COc1c(C)cc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2[N+](=O)[O-])cc1C chembl_34 9.0 6.5 gram-positive +CBNPFILUDGCBKG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(-c3ccc(F)cc3)c(F)cc2c1=O chembl_34 7.0 6.5 gram-positive +KAQUUZUPLLUBHN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(-c3ccccc3)c(F)cc2c1=O chembl_34 7.0 6.5 gram-positive +AVOAXQZCXJONPH-UHFFFAOYSA-N COc1ccc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2[N+](=O)[O-])cc1 chembl_34 7.0 6.0 gram-positive +HZTLOCCOSIXVOM-UHFFFAOYSA-N Cc1ccc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2[N+](=O)[O-])cc1 chembl_34 7.0 7.0 gram-positive +VJFXTFHTJGZISY-UHFFFAOYSA-N CCCCCCCCOc1cc(O)cc(O)c1C(=O)C(C)CC chembl_34, spark 6.0 4.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +WICYTTOUDBXLBI-UHFFFAOYSA-N CCCCCCOc1cc(O)cc(O)c1C(=O)C(C)CC chembl_34, spark 6.0 6.0 4.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +MTVKLANGBCATEF-UHFFFAOYSA-N C=CCOc1cc(O)cc(O)c1C(=O)C(C)CC chembl_34, spark 5.0 6.0 4.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +UMIJNJJRYSRDPG-XNTDXEJSSA-N CCC(C)C(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C chembl_34, spark 5.75 4.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +UMIJNJJRYSRDPG-KMPOOHAWSA-N CC[C@H](C)C(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C chembl_34, spark 6.0 4.5 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +JZOFHMHBWGHHHB-XBXARRHUSA-N CC1(C)C2CC=C(/C=C/C(=O)c3ccc(O)cc3O)C1C2 chembl_34, spark 6.0 6.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MTVKLANGBCATEF-VIFPVBQESA-N C=CCOc1cc(O)cc(O)c1C(=O)[C@@H](C)CC chembl_34, spark 5.0 6.0 4.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +NOKRIXCEWXWMLZ-UHFFFAOYSA-N CCCC1CC(=O)c2ccc(O)cc2O1 chembl_34, spark 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +QXQRYHPIPUPLAJ-UHFFFAOYSA-N CCCCCCC1CC(=O)c2ccc(O)cc2O1 chembl_34, spark 6.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +BWULXROXFCNJSA-UHFFFAOYSA-N CCCCCCCC1CC(=O)c2ccc(O)cc2O1 chembl_34, spark 6.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +DGJKHLKNQTURNO-UHFFFAOYSA-N O=C1CC(CCc2ccccc2)Oc2cc(O)ccc21 chembl_34, spark 4.0 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YQPJMXQVQXHRIS-UHFFFAOYSA-N CC(C)=CCCC(C)CC1CC(=O)c2ccc(O)cc2O1 chembl_34, spark 5.0 6.0 4.0 [] [] [] gram-negative +VULWUTJWJMZERW-UHFFFAOYSA-N CC(C)=CCCC(C)CC1CC(=O)c2cc(O)ccc2O1 chembl_34, spark 5.0 6.0 4.0 [] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +RZHVOMHASGAZGG-UHFFFAOYSA-N COCOc1ccc2c(c1)OC(C1=CCC3CC1C3(C)C)CC2=O chembl_34, spark 5.0 4.0 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +LEJSWGDPLZQSNK-UHFFFAOYSA-N CCCC1CC(O)c2ccc(O)cc2O1 chembl_34, spark 4.0 4.0 5.0 [] [] [] acid-fast +VNAFYYBTYCDKHJ-UHFFFAOYSA-N CCCCCCC1CC(O)c2ccc(O)cc2O1 chembl_34, spark 4.0 6.0 4.0 [] [] ['Polyketides'] gram-negative +HNHYLHHKJJEGLU-UHFFFAOYSA-N CCCCCCCC1CC(O)c2ccc(O)cc2O1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Polyketides'] gram-positive +YVPATVSUESDSIU-UHFFFAOYSA-N CCCC1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 chembl_34, spark 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +MVKOXURAHDSOIA-UHFFFAOYSA-N CCCC1CC(=O)c2c(O)cc(O)cc2O1 chembl_34, spark 4.0 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +AGHPFTVSVNTSKW-UHFFFAOYSA-N CCCCCCC1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 chembl_34, spark 5.0 4.0 [] ['Aromatic polyketides'] ['Polyketides'] gram-negative +WULARRXRHBKTRN-UHFFFAOYSA-N CCCCCCC1CC(=O)c2c(O)cc(O)cc2O1 chembl_34, spark 4.75 6.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +CMOHCDHSRURQGV-UHFFFAOYSA-N CCCCCCCC1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 chembl_34, spark 5.0 4.0 [] ['Aromatic polyketides'] ['Polyketides'] gram-negative +JVQSZVMAHXUJJL-UHFFFAOYSA-N CCCCCCCC1CC(=O)c2c(O)cc(O)cc2O1 chembl_34, spark 5.0 6.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +WOUJOQDEUPRMRS-UHFFFAOYSA-N CCCCCCCCCC1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 chembl_34, spark 4.0 [] [] ['Polyketides'] acid-fast +QIZATWYUCKNZAI-UHFFFAOYSA-N CCCCCCCCCC1CC(=O)c2ccc(O)cc2O1 chembl_34, spark 4.0 [] [] ['Polyketides'] gram-positive +MOSKLZWFKWUGSO-UHFFFAOYSA-N CCCCCCCCCC1CC(O)c2ccc(O)cc2O1 chembl_34, spark 5.0 5.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +PZUDWHQIIAPFQF-UHFFFAOYSA-N CC1(C)C2CC=C(C3CC(=O)c4ccc(O)cc4O3)C1C2 chembl_34, spark 4.0 5.0 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +NHLSUHWCECGWQN-UHFFFAOYSA-N CC(=O)c1c(Cc2ccccc2)[nH]c(=O)c2cccn12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YCDNFIFPTPRDLT-UHFFFAOYSA-N O=c1cnc(CCc2ccccc2)c2n1CCC2 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PLSKKAXSAYSCJS-HTPZWQEUSA-N COC(=O)[C@H](CCCCN(O)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)OC)C(=O)O chembl_34 4.0 ['Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QXAUTQFAWKKNLM-UHFFFAOYSA-N COC(=O)c1c[nH]c2ccccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMNZUDYDIKGADO-UHFFFAOYSA-N Cc1ccn2c(=O)c3cccn3c(=O)c12 chembl_34 5.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JWGCXKPKEBPFNG-UHFFFAOYSA-N Cc1nc(Cc2ccccc2)c(O)nc1Cc1ccccc1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +VYPVGMDHXHKMCY-SDNWHVSQSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OCc2ccc(C(F)(F)F)cc2)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MRKHHTDINAKXTG-SDNWHVSQSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OCc2ccc(F)cc2)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KRSVFPBGQHIJSO-SDNWHVSQSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccc(OC(F)(F)F)cc2)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XHDJMSMSWIVCGY-SDNWHVSQSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1OC chembl_34 5.0 gram-positive +NCKWJNKEMKUFSN-NTCAYCPXSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccc(OC)cc2)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ISZMHEKMWARWQL-CCEZHUSRSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccccc2)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LBLLJHIAXRNUPK-VAWYXSNFSA-N CCCOc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2CCC)c1OC chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WNABZNZXSFWSQA-CMDGGOBGSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc2c1OCO2 chembl_34 4.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YCGOOJLXDQVRDH-CCEZHUSRSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NIPCRLDNBPRUDF-ZHACJKMWSA-N CCOc1c(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)cc(Cc2cnc(N)nc2N)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IRJKUAITYUEYDA-VAWYXSNFSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ASAPCGQDXRUPJC-VAWYXSNFSA-N CCOc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)c1OCC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KGMAPBKHRTWDDE-OUKQBFOZSA-N CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DESVYRJXTAYBFA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCN chembl_34 5.0 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +VDLFVBHCDXZRGN-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCN chembl_34 5.0 3.5 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +REXJHOJJVKUPDT-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCCN chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +NEAVWSTWAPWAPP-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)NCCN chembl_34 5.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +FYMCYZRAFODUHS-UHFFFAOYSA-N CCCCCCCCCC1CC(=O)c2c(O)cc(O)cc2O1 chembl_34, spark 4.0 5.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +TZKKMPGURUSQPU-UHFFFAOYSA-N CC(C)=CCCC(C)CC1CC(=O)c2c(O)cc(O)cc2O1 chembl_34, spark 5.75 6.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +FGNPXTVOIOTASC-UHFFFAOYSA-N O=C1CC(C2CCCC2)Oc2cc(O)cc(O)c21 chembl_34, spark 4.0 5.0 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +HVTWQTMOHJTCBN-UHFFFAOYSA-N O=C1CC(C2CCCCC2)Oc2cc(O)cc(O)c21 chembl_34, spark 5.0 5.0 4.0 [] [] ['Polyketides'] gram-positive +URBOYDCZBNMTQZ-UHFFFAOYSA-N CC1(C)C2CC=C(C3CC(=O)c4c(O)cc(O)cc4O3)C1C2 chembl_34, spark 5.0 6.0 4.0 ['Flavanones', 'Pinane monoterpenoids'] ['Monoterpenoids', 'Flavonoids'] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-negative +WGZOPMBOMFFAKG-XDJHFCHBSA-N CCCCCCCCCC1C/C(=N\O)c2c(O)cc(O)cc2O1 chembl_34, spark 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CUEMKEJBEOQUGV-CAPFRKAQSA-N CCCCCCCCCC1C/C(=N\OC)c2c(O)cc(O)cc2O1 chembl_34, spark 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JGOWQTFSDIEIFF-UKTHLTGXSA-N CCCC1C/C(=N\O)c2c(O)cc(O)cc2O1 chembl_34, spark 4.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZOSCCIUJNCZBKM-FOWTUZBSSA-N CCCCCCC1C/C(=N\O)c2c(O)cc(O)cc2O1 chembl_34, spark 5.0 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ANKBYWBVWFIPIB-GHRIWEEISA-N CCCCCCCC1C/C(=N\O)c2c(O)cc(O)cc2O1 chembl_34, spark 5.75 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BWXZRLGTSDKAOP-UHFFFAOYSA-N O=C1CC2(CCCC2)Oc2cc(O)ccc21 chembl_34, spark 4.0 4.0 [] [] ['Terpenoids'] gram-negative +PNAWIVQCNNWUBD-UHFFFAOYSA-N O=C1CC2(CCCCC2)Oc2cc(O)ccc21 chembl_34, spark 4.0 4.0 4.0 [] [] [] gram-positive +WEABRQWPMLDBSK-UHFFFAOYSA-N O=C1CC2(CCCCCC2)Oc2cc(O)ccc21 chembl_34, spark 4.0 5.0 4.0 [] [] [] gram-negative +ODSLYNFHZBBVNK-UHFFFAOYSA-N C=CCOc1ccccc1C1CC(=O)c2ccc(O)cc2O1 chembl_34, spark 4.75 5.0 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YQAXMZMRBFQMLN-WEVVVXLNSA-N COCOc1ccc(C(=O)/C=C/C2=CCC3CC2C3(C)C)c(O)c1 chembl_34, spark 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +JOUAFGREHOHSPE-JXMROGBWSA-N C=CCOc1ccccc1/C=C/C(=O)c1ccc(O)cc1O chembl_34, spark 5.0 6.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BXGOTHAOKFSQJG-IZZDOVSWSA-N O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1ccc(O)cc1O chembl_34, spark 5.75 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YWWKEXQGIKFIIA-FMIVXFBMSA-N C=CCOc1ccccc1/C=C/C(=O)c1ccc(O)cc1 chembl_34, spark 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AZRLDFCEWNXOBY-RMKNXTFCSA-N C=CCOc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1 chembl_34, spark 5.0 6.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FSDCHDAEPWNHMC-BJMVGYQFSA-N C=CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 chembl_34, spark 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DOAHLGQEXKAVNT-XTCLZLMSSA-N CCCCCCCCCC1C/C(=N\OCc2ccccc2)c2c(O)cc(O)cc2O1 chembl_34, spark 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PSXBNCGUUKAKFB-UHFFFAOYSA-N CCCCCCOc1ccccc1C1CC(=O)c2ccc(O)cc2O1 chembl_34, spark 5.5 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +IQKPXADUGKNVRX-UHFFFAOYSA-N CCCCCCCCOc1ccccc1C1CC(=O)c2ccc(O)cc2O1 chembl_34, spark 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YGAGTFUATDCXKM-UHFFFAOYSA-N O=C1CC(c2ccc(N3CCCCC3)cc2)Oc2cc(O)ccc21 chembl_34, spark 4.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DHOHUNNHAFIVQN-UHFFFAOYSA-N C=CCOc1ccccc1C1CC(=O)c2c(O)cc(O)cc2O1 chembl_34, spark 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GQNJELZWKNIEIQ-GQCTYLIASA-N CC1(C)C2CC=C(/C=C/C(=O)c3c(O)cc(O)cc3O)C1C2 chembl_34, spark 4.5 5.0 [] ['Monoterpenoids'] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-negative +SVJFRUROFJEYHG-JLHYYAGUSA-N CCCCCCOc1ccccc1/C=C/C(=O)c1ccc(O)cc1O chembl_34, spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RELRIMBSCYMIPS-NTCAYCPXSA-N CCCCCCCCOc1ccccc1/C=C/C(=O)c1ccc(O)cc1O chembl_34, spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JKAMAUOCHOJWTO-BQYQJAHWSA-N C=CCOc1ccccc1/C=C/C(=O)c1c(O)cc(O)cc1O chembl_34, spark 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZHRZIPHKODFIIH-XJHNTGDTSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PWAUCHMQEXVFJR-PMAPCBKXSA-N Cc1cc(O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)cn1 chembl_34 4.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SZXDNGVQRDTJSD-VBKFSLOCSA-N CCCCCC1=C/C(=C/c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C chembl_34 5.5 6.0 ['Prodigiosins'] ['Proline alkaloids'] ['Alkaloids'] gram-negative +MOLGZLFXZJMRCB-OAHLLOKOSA-N Cn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +FHTAYTVCOSHBRE-XLNRJJMWSA-N O=C1N=C(N2CCN(C(c3ccoc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +OBHVPDPTFOARGK-NKFKGCMQSA-N O=C1N=C(N2CCN(C(c3cccnc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VUCLRQKUFBRTHJ-NMWGTECJSA-N O=C1N=C(N2CCN(C(c3ccncc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +BXIMKNPIBWOLGA-ITYLOYPMSA-N COc1cc(C(c2nnnn2C2CCCCC2)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DDPDSWPZRXTPEW-XHPQRKPJSA-N COc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1OC chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ZRAXHFFKUZZYDK-QQTULTPQSA-N COc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WGOABUBDZKGEFS-MEFGMAGPSA-N CC(C)c1ccc(C(c2nnnn2C2CCCCC2)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FQPPWXDLEXJGCP-CLCOLTQESA-N O=C1N=C(N2CCN(C(c3ccc(Cl)cc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XSHYKLTXXHFROI-CLCOLTQESA-N O=C1N=C(N2CCN(C(c3ccccc3Cl)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +KJDWJDPXWNOZGT-CLCOLTQESA-N O=C1N=C(N2CCN(C(c3ccc(F)cc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VAAAUMZQHIWIKS-CLCOLTQESA-N O=C1N=C(N2CCN(C(c3ccccc3F)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +JITPHGQFSTYPEH-GFMRDNFCSA-N O=C1N=C(N2CCN(C(c3ccccc3)c3nnnn3C3CCCCC3)CC2)S/C1=C\c1ccccc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +AMQCLGYJAMKIMS-CYVLTUHYSA-N CC(C)(C)n1nnnc1C(c1ccoc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 chembl_34 5.0 [] [] [] acid-fast +YEBLNBJROKVSCX-SILNSSARSA-N CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QZSWLWXHRYHNAE-JZJYNLBNSA-N CC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UQVWLYABIGULCT-KQWNVCNZSA-N COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NWADSVSSDKQBNH-QJOMJCCJSA-N COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GGFDKHBPYMFBOP-PYCFMQQDSA-N COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IDTZGBUTKMGORG-FXBPSFAMSA-N CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 chembl_34 5.0 [] [] [] acid-fast +XLNFDECCJBKMLI-FXBPSFAMSA-N CC(C)(C)n1nnnc1C(c1ccccc1Cl)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 chembl_34 5.0 [] [] [] acid-fast +FUJCELBIEAEQDL-FXBPSFAMSA-N CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PRGKSSNTCKKZNF-FXBPSFAMSA-N CC(C)(C)n1nnnc1C(c1ccccc1F)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 chembl_34 5.0 [] [] [] acid-fast +FTRKNUBBAPIZMS-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCCN chembl_34 4.0 4.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +OTCJNNORZZUDIL-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCCN chembl_34 3.0 3.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +IHRBDIQRJRJFES-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCCCN chembl_34 5.0 4.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +ZHNIMKDTJODGTK-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN chembl_34 6.0 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +FHGFVQRMUINMEN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCCCN chembl_34 4.5 4.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +AUCCEQQGKOGTRF-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCCCN chembl_34 5.0 3.5 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +VWGZHNDNCJLJRW-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCCCCN chembl_34 4.0 3.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +DFNIEKRQMJEIIT-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCN chembl_34 5.0 5.0 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +DQTSNICLSJXCCV-UHFFFAOYSA-N OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YGIOQLCDGYFYHG-UHFFFAOYSA-N CC(C)(C)c1ccc(C(O)CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ALESALWALCAOCC-UHFFFAOYSA-N CC(C)(C)c1ccc(C(O)CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KUEAWPYWGRMQBZ-UHFFFAOYSA-N CC(C)(C)c1ccc(C(O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YENISDFRJFRBTG-UHFFFAOYSA-N OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XMJDYWKGTJZJPI-UHFFFAOYSA-N CC(C)(C)c1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HIEVNLGZRFCXQK-UHFFFAOYSA-N CC(C)(C)c1ccc(CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WOHJZNDNPMLDHG-UHFFFAOYSA-N CC(C)(C)c1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OANKVBWIIMIAIY-UHFFFAOYSA-N CC(C)(C)c1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GUBZFXLOHJBOHW-UHFFFAOYSA-N CC(C)(C)c1ccc(NCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NYCDGJDQVAKCGS-UHFFFAOYSA-N CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] [] gram-positive +KPWHXOJHPMRTCE-UHFFFAOYSA-N CC(C)(C)c1ccc(C(N)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GUGOEEXESWIERI-PMERELPUSA-N CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GUGOEEXESWIERI-SSEXGKCCSA-N CC(C)(C)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YCADFOXVGUGHRV-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +UNNJKCUWJFKENN-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HDQVRQKGJHNHTF-UHFFFAOYSA-N CC(C)(C)c1cccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FLQYCUYZLIWCAO-UHFFFAOYSA-N CC(C)(C)c1ccccc1CCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 chembl_34 5.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KSWCVJNULYNFIJ-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(F)cc2)CC1 chembl_34 4.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WKARODVWINPWQE-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(Cl)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JBOWFXLCZJFTBF-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(Br)cc2)CC1 chembl_34 5.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NPXWSBIYEBUEKQ-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(C(F)(F)F)cc2)CC1 chembl_34 5.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CYDSJCWAOKKNCZ-UHFFFAOYSA-N CC(C)(C)c1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cn1 chembl_34 4.0 ['Isoquinoline alkaloids', 'Pyridine alkaloids'] ['Tyrosine alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GEZWLHYEHXHDPA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 4.0 gram-positive +KUMXUJPRRHRRLP-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(-c3ccccc3)cc2)CC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GKYDPKKHSADPOE-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(-c3ccncc3)cc2)CC1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YHHLDTOYVSACOH-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(-c3cccnc3)cc2)CC1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GGAICVJFVZXCLX-UHFFFAOYSA-N CC(C)(C)c1cccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YOFNKFAUTWRNSC-UHFFFAOYSA-N CC(C)c1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DIADJINIBFEMEL-UHFFFAOYSA-N Cc1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JTYUEDSCPRDQKQ-UHFFFAOYSA-N Cc1cccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BGFPWUFIUVVIJM-UHFFFAOYSA-N Cc1ccccc1CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HJMXYBNPVQWRDZ-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 chembl_34 5.0 6.0 5.0 [] [] ['Alkaloids'] gram-negative +ZBAYHAUEDASKJR-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2cccc(-c3ccccc3)c2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZERATAQJVJKNOV-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2cccc(F)c2)CC1 chembl_34 4.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LZXYSLUZRCRIMS-UHFFFAOYSA-N COc1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WVRBGIPAOUQSBJ-UHFFFAOYSA-N COc1cccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PZWPULDQDGYBBY-UHFFFAOYSA-N COc1ccccc1CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HTTUAVVIZCSJNI-UHFFFAOYSA-N Oc1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BEWKCMFWZLJERS-UHFFFAOYSA-N Oc1ccccc1CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PNJYVSMOGVJRCW-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-c3ccsc3)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JLMCOVYDOCKHLN-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-c3cccs3)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VPWZNHFFPFZWET-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-c3ccoc3)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AGDHILUENWMJFY-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-c3ccco3)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LHXGULVAQGYACV-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccc(-n3cccc3)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JKSNSYGKAXLLAM-UHFFFAOYSA-N CC(C)(C)c1ccc(C(O)CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HMGTWSUSNAFUEV-UHFFFAOYSA-N OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1 chembl_34 6.0 5.0 6.0 [] [] [] gram-positive +WXBIVZRVNZMQDV-UHFFFAOYSA-N OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CNMVGPFXCNHQTM-UHFFFAOYSA-N OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RFFMHTMETSZPCX-UHFFFAOYSA-N Cc1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FZSQPQGERLSIOR-UHFFFAOYSA-N CC(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GUGOEEXESWIERI-UHFFFAOYSA-N CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] gram-positive +HRSSEIRRPUTYME-CPSCFDRWSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RGDRJSJWTUZMFG-BUNJYXPXSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FKNRGQLDXMCQMB-MSIUXIDQSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FTRWUAOMYDRYNP-FHPICTPCSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RGGZASMNPBPUCJ-ALEDJNDKSA-N CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)/C=C/OC chembl_34 6.0 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +ULDVOPUXMRCBDH-ZETCQYMHSA-N C=C(C(=O)O)[C@H](CCCC)C(=O)O chembl_34 5.0 5.5 ['Branched fatty acids', 'Dicarboxylic acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-negative +HKMDCNSGDQBQLI-VIFPVBQESA-N C=C(C(=O)O)[C@H](CCCCCC)C(=O)O chembl_34 5.0 5.5 ['Branched fatty acids', 'Dicarboxylic acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-negative +RQTOOVRGXPIEGF-UTWZGQCGSA-N CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)/C=C\O chembl_34 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +FDIVBBVUHYDHDS-COMQUAJESA-N CC(C)=CCC[C@]1(C)[C@@H]2[C@H]1C=C(C(=O)O)C[C@@H]2O chembl_34 5.0 ['Cyclobisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +KAEHGURFOWYTCN-NYNCVSEMSA-N C[C@]1(C(=O)O)[C@@H]2C=C(C(=O)O)CC[C@@H]21 chembl_34 5.0 ['Cyclobisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +GMLBVLXDRNJFGR-MOUTVQLLSA-N COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids', 'Polyketides'] gram-positive +KIJXWOGFYAWTNC-UHFFFAOYSA-N Nc1ncc(C(=O)N(Cc2ccccc2)Cc2ccccc2)o1 chembl_34, spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ZWIUXTZKLMSYGX-DKLMWHRWSA-N CC(C)[C@H](NC(=O)C[C@H](NC(=O)CCCCCCCOc1ccc(CN(Cc2ccccc2)C(=O)c2cnc(N)o2)cc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C chembl_34, spark 5.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +QZIQJIKUVJMTDG-JSTPYPERSA-L C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] chembl_34 5.0 5.0 gram-positive +KOOGWVQANKWQHP-OREFNBKOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCCCc3cnc4ccccc4c3)C(=O)O[C@@]21C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AEIQYQBQCHEQQI-VQMHCORASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)/C=C/CCc3cnc4ccc(OC)cc4c3)C(=O)O[C@@]21C chembl_34 5.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CPFCVUWATSEUSR-MGDZJFDOSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)/C=C/CCc3cnc4c(OC)cccc4c3)C(=O)O[C@@]21C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JCKYVTFGIMVHAC-UBHOCODZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)/C=C/CCc3cnc4ccccc4c3)C(=O)O[C@@]21C chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PYBYROCZEBLHBO-LJCUXCLTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCc3cnc4ccc(OC)cc4c3)C(=O)O[C@@]21C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LSKSCTDSRPZEMZ-OAEPCBJMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCc3cnc4c(OC)cccc4c3)C(=O)O[C@@]21C chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MUDAVEUHOVOACX-VIDBDUESSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCc3cnc4ccccc4c3)C(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FYBNANKDOHNUJN-FGVNVDICSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCc3ccc4ccccc4c3)C(=O)O[C@@]21C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SEHJYVATTZXWDJ-RDFRYFJYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCc3ccccn3)C(=O)O[C@@]21C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CSLROGXWDMUGKT-RDFRYFJYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCc3cccnc3)C(=O)O[C@@]21C chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UTJFSLNXCZEMMB-RDFRYFJYSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCc3ccncc3)C(=O)O[C@@]21C chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +RURYTSBRQAFSTA-LXNWRZGDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCc3ccccc3)C(=O)O[C@@]21C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AGUVOLOUSCRESJ-ZTBJXCJCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(N)C(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZDFQBFVFCPABKQ-UHFFFAOYSA-N c1ccc2c(N3CCNCC3)noc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QTMJOGJBCTZOPB-UHFFFAOYSA-N Clc1cccc2onc(N3CCNCC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LLNLKVNLPROIDY-UHFFFAOYSA-N Clc1ccc2c(N3CCNCC3)noc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FVKHMDCLRHTYKR-UHFFFAOYSA-N Clc1cccc2c(N3CCNCC3)noc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YFFQRWSLCXLAFO-UHFFFAOYSA-N CS(=O)(=O)N1CCN(c2noc3ccccc23)CC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +LFFHBDFEHPUUQU-UHFFFAOYSA-N O=S(=O)(c1ccccc1)N1CCN(c2noc3ccccc23)CC1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +LMQVEKPBOWHQGM-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2CCN(c3noc4ccccc34)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PDCBXJNYFUHQOQ-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)N1CCN(c2noc3ccccc23)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WQEXDIRUOYNDCM-UHFFFAOYSA-N O=S(=O)(c1ccccc1)N1CCN(c2noc3cccc(Cl)c23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CSCRHNUZSZUWRS-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2CCN(c3noc4cccc(Cl)c34)CC2)cc1 chembl_34 5.0 [] [] [] acid-fast +CUBMOFUDWFSNHT-UHFFFAOYSA-N O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2noc3cccc(Cl)c23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SKGYPGGWXSCMFK-BNFXHYDXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCCCc3cnc4ccc(OC)cc4c3)C(=O)O[C@@]21C chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WEOIUPUOEAZTTL-OOLQVSMPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CCCCc3cnc4c(OC)cccc4c3)C(=O)O[C@@]21C chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GIPLIWNVQLXFPN-KXSMZZGXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CSc3cnc4ccccc4n3)C(=O)O[C@@]21C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DPXNXEDGXGKVFK-OTCBBUKCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(NC(=O)CNC(=O)CSc3cnc4ccccc4n3)C(=O)O[C@@]21C chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RIUKNKKEDPOIFI-AAMALOAISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +RNFDHUYOJMURFM-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3noc4cccc(Cl)c34)CC2)cc1 chembl_34 4.0 acid-fast +FERONGADQBRNHV-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)N1CCN(c2noc3cccc(Cl)c23)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BQSPTRIYJRZIOR-UHFFFAOYSA-N O=S(=O)(c1ccccc1)N1CCN(c2noc3cc(Cl)ccc23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DHRZDAYRHIYCJZ-UHFFFAOYSA-N O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2noc3cc(Cl)ccc23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VFZULAZHHMAKBS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3noc4cc(Cl)ccc34)CC2)cc1 chembl_34 5.0 acid-fast +PTEGDLASILMWHE-UHFFFAOYSA-N CS(=O)(=O)N1CCN(c2noc3c(Cl)cccc23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MJRNMIIILRZRET-UHFFFAOYSA-N O=S(=O)(c1ccccc1)N1CCN(c2noc3c(Cl)cccc23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FWKBGNFIWYKZKZ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3noc4c(Cl)cccc34)CC2)cc1 chembl_34 4.0 acid-fast +LQQBQSXUQADFLJ-UHFFFAOYSA-N O=S(=O)(c1ccc(Br)cc1)N1CCN(c2noc3c(Cl)cccc23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BBLLKVNXEOVWAQ-CLHOJCJTSA-N C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 6.0 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ULTZGOUFEVWKKB-XGGQSHOLSA-N C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/C=C/CO)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1 chembl_34 5.5 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZGRSXMWWGUOTAO-VIEJTCJKSA-N C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +UMDXSUFDIAGURI-YTFXDNJKSA-N C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 5.5 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +BTKICOJJFVFPEC-CPNJWEJPSA-N CC1=C/C(=N\NC(=O)c2ccncc2)c2c(O)cccc2C1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YLEGGGIDXPNMTL-UHFFFAOYSA-N O=c1[nH]c2cc3cccnc3c(Cl)c2nc1CBr chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QSAOHRAWNOMLMA-XTTYSSIGSA-N C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 6.0 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HFTVDYJZMXDZLD-VOSAYKKMSA-N CCC/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 6.5 8.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +WPSHDIROLRLHJR-UHFFFAOYSA-N CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O chembl_34 5.0 [] [] [] gram-negative +PIYIYBKUWPMENA-UHFFFAOYSA-N CC(C)(CO)C(=O)N(O)Cc1ccccc1Cl chembl_34 4.0 [] [] [] gram-negative +FTWRTKJZDTYHAA-UHFFFAOYSA-M [Cl-].c1ccc([P+](CCCN2c3ccccc3Sc3ccccc32)(c2ccccc2)c2ccccc2)cc1 chembl_34 5.0 acid-fast +AOTNROVFNJDNRG-UHFFFAOYSA-M Clc1ccc2c(c1)N(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1S2.[Cl-] chembl_34 5.5 acid-fast +ZHXCJFIDTGITKB-UHFFFAOYSA-M FC(F)(F)c1ccc2c(c1)N(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1S2.[Cl-] chembl_34 5.5 acid-fast +VKTRAYXRHKOFRG-VIFPVBQESA-N C[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CDQMRJIIRGBOOI-NSHDSACASA-N C[C@H](NC(=S)Nc1ccccc1)c1nc2ccccc2[nH]1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QJWLNWZDBXHVFB-LBPRGKRZSA-N C[C@H](NC(=S)NCc1ccccc1)c1nc2ccccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VCSHVYBQBLSEGE-FQEVSTJZSA-N FC(F)(F)c1cc(NC(=S)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc(C(F)(F)F)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WNXNJWKZYPSLCX-FQEVSTJZSA-N S=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MYCZDJUJVFHLAU-NRFANRHFSA-N S=C(NCc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +IWIHUCRGSQQZKH-INIZCTEOSA-N CC(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2[nH]1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LAXVNBBUSDITHB-KRWDZBQOSA-N CC(C)[C@H](NC(=S)NCc1ccccc1)c1nc2ccccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PHHGMJRVHSSPNH-KRWDZBQOSA-N CC(C)C[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2[nH]1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KKLYLWQSNCSSJC-KRWDZBQOSA-N CC(C)C[C@H](NC(=S)Nc1ccccc1)c1nc2ccccc2[nH]1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XPZBTHRTFZOPJS-UHFFFAOYSA-N N=C(N)NCCc1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WNYZPGIQILWUSH-UHFFFAOYSA-N N=C(N)NCCc1ccc(OCc2ccccc2COc2ccc(CCNC(=N)N)cc2)cc1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HDIOEVVYIQNCKG-UHFFFAOYSA-N N=C(N)NCCc1ccc(OCc2cccc(COc3ccc(CCNC(=N)N)cc3)c2)cc1.O=C(O)C(F)(F)F chembl_34 5.5 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +SCMIGRLZQMANMY-UHFFFAOYSA-N N=C(N)NCCc1ccc(OCc2ccc(COc3ccc(CCNC(=N)N)cc3)cc2)cc1.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KCIBFOQRRMELDV-UHFFFAOYSA-N N=C(N)NCCc1ccc(OCc2cc(COc3ccc(CCNC(=N)N)cc3)c(COc3ccc(CCNC(=N)N)cc3)cc2COc2ccc(CCNC(=N)N)cc2)cc1.O=C(O)C(F)(F)F chembl_34 5.5 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +IHXHLMLTIDDWST-UHFFFAOYSA-N N=C(N)NCCc1ccc(OCc2c(COc3ccc(CCNC(=N)N)cc3)c(COc3ccc(CCNC(=N)N)cc3)c(COc3ccc(CCNC(=N)N)cc3)c(COc3ccc(CCNC(=N)N)cc3)c2COc2ccc(CCNC(=N)N)cc2)cc1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UNBFBEXVNCHTAC-UHFFFAOYSA-N N=C(N)NCCc1ccc(OCc2cc(COc3ccc(CCNC(=N)N)cc3)cc(COc3ccc(CCNC(=N)N)cc3)c2)cc1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GRZQITYHBUTPLT-OLEHUSOISA-N COc1ccc2c(c1)C[C@]1(OC)C(=O)/C(=C(O)/C=C/c3ccccc3)C(=O)C[C@@]1(OC)O2 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WSNISKVPPPGLFK-HNNXBMFYSA-N CC(=O)O[C@@H]1C(=O)C=COC=C1COC(=O)c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BHLYRWXGMIUIHG-HNNXBMFYSA-N COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O chembl_34 4.0 ['Isoquinoline alkaloids', 'Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +OWDMZPWCLVGDJH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +RQHVARITZWROJA-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WIMWJRVNRWCBIZ-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 5.0 6.0 5.0 [] [] ['Alkaloids'] gram-negative +BWHKZZVSQJWBAQ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YXLPBDGOZFVWCV-UHFFFAOYSA-N CCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FPYCQAXSGAJJOM-UHFFFAOYSA-N CCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 4.0 5.0 4.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YYIDPXVWLWYSDS-UHFFFAOYSA-N CCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 5.0 6.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +NBAUEDULDBRDSB-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 6.0 6.0 5.5 [] [] ['Alkaloids'] gram-positive +KYLUQKUZKAUQCL-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 5.0 6.0 5.5 [] [] ['Alkaloids'] gram-negative +HNIYAHYQRNTUBY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(N)=O)c1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +VGXQERGDDPMNBS-WBVHZDCISA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] chembl_34 7.0 4.0 gram-positive +MHBUAGISKLBOEJ-CVEARBPZSA-N Cc1cnc(NC(=O)[C@@H]2C=CCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +OVFGKJCMTHMTGG-APWZRJJASA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cc1 chembl_34 6.0 4.0 [] [] [] gram-positive +DITVLBLWQGKAEM-MJGOQNOKSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC=C[C@H]1C(=O)Nc1ccccc1 chembl_34 6.0 4.0 [] [] [] gram-positive +XPAQVPLHQJQSKW-SJORKVTESA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC=C[C@H]1C(=O)N1CCOCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +KUWSTOUYKYDRMR-WMQCIHAUSA-N C[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FKCGKEHVIVGGDU-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)cc(-c3ncccn3)c2[nH]1 chembl_34 7.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UIXGCBWOFKFREX-UHFFFAOYSA-N CCOC(=O)Nc1nc2cc(-c3cncc(F)c3)cc(-c3ncccn3)c2[nH]1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IBEIVALDWRHDSF-UHFFFAOYSA-N COCC(=O)Nc1nc2cc(-c3cncc(F)c3)cc(-c3ncccn3)c2[nH]1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BIXFNTORBPCGRA-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)c(F)c(-n3cccn3)c2[nH]1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LKAXPRJCXHUGFR-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(CN4CCOCC4)nc3)c(F)c(-n3cccn3)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SSCFREFLMJUNMZ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(CN4CCOCC4)nc3)c(F)c(-n3cc(C)cn3)c2[nH]1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HGGWTFWXJKXUON-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cc(C)n(Cc4ccccn4)c(=O)c3)c(F)c(-n3cc(C)cn3)c2[nH]1 chembl_34 8.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PENRKVLDSNXGFI-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(C(C)O)nc3)c(F)c(-n3cccn3)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +APVIUBQKLNUTJL-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(C(O)CC)nc3)c(F)c(-n3cccn3)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +APVIUBQKLNUTJL-INIZCTEOSA-N CCNC(=O)Nc1nc2cc(-c3ccc([C@@H](O)CC)nc3)c(F)c(-n3cccn3)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +APVIUBQKLNUTJL-MRXNPFEDSA-N CCNC(=O)Nc1nc2cc(-c3ccc([C@H](O)CC)nc3)c(F)c(-n3cccn3)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +QIDZULSXQRFQON-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(C3CCCO3)c2[nH]1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SWABWEQHPSEDED-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cncnc3)cc(C3CCCO3)c2[nH]1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZVIYSCPSTJWANT-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)cc(C3CCCO3)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +UPYCGNZBQJEZSJ-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cc(C)n(Cc4ccccn4)c(=O)c3)cc(C3CCCO3)c2[nH]1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AQXZEUSQHBAHDL-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3ccc(C(C)(C)O)nc3)cc(C3CCCO3)c2[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IYIZIZKNBIZCHI-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(C3CCCO3)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +IYIZIZKNBIZCHI-MRXNPFEDSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc([C@H]3CCCO3)c2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +IYIZIZKNBIZCHI-INIZCTEOSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc([C@@H]3CCCO3)c2[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BKUISYCLLXCBJV-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c(C3CCCO3)c2[nH]1 chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BKUISYCLLXCBJV-CQSZACIVSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1 chembl_34 7.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BKUISYCLLXCBJV-AWEZNQCLSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@@H]3CCCO3)c2[nH]1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KKLSTXJEIQIDNB-WBVHZDCISA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cn1 chembl_34 7.0 4.5 [] [] ['Alkaloids'] gram-positive +IJANCJSUZLRSBN-BDXSIMOUSA-N CCCC[C@H](CN(O)C=O)C(=O)N1[C@H](C(=O)Nc2ncc(C)s2)C[C@H]2CCCC[C@@H]21 chembl_34 5.0 8.0 [] [] ['Amino acids and Peptides'] gram-negative +DHFUEFQEDLZART-ZRNYENFQSA-N CCCC[C@H](CN(O)C=O)C(=O)N1[C@H](C(=O)Nc2ccc(C)cn2)C[C@H]2CCCC[C@@H]21 chembl_34 5.0 8.0 ['Aeruginosins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QXPXCRLJUZMYAX-RDBSUJKOSA-N CCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ncc(C)s1 chembl_34 5.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SOHFCUONNOKJSL-SNPRPXQTSA-N CCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] chembl_34 5.0 7.0 gram-negative +FDEBHSSMUVEVDB-LZWOXQAQSA-N CCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](C)C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] chembl_34 7.0 8.0 gram-negative +DTISBMDFRLIPKN-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CO2)c2cc(Cl)c(F)cc2c1=O chembl_34 4.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GGCNSNYTOQJFDT-UHFFFAOYSA-N CCOC(=O)c1cn(CC2CO2)c2ccc(OC)cc2c1=O chembl_34 4.0 4.5 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QOSQWLWMNMTTQK-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(F)cc(F)cc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +VLLVFAVRWFAWIN-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(C)cc2c1=O chembl_34 5.0 5.0 5.0 fungi +SMFUOOPUOXXZDF-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(F)cc2c1=O chembl_34 5.0 4.5 4.0 gram-positive +FKIWNNXAEOSNRA-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 4.0 5.0 fungi +LMXHGMBLBPTLEY-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(Cl)c(F)cc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +FLIWFNWJYREHIA-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(Cl)cc(Cl)cc2c1=O chembl_34 4.0 5.0 4.0 gram-negative +ZRWUHINQZNVKLH-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(F)cccc2c1=O chembl_34 4.0 4.0 4.0 fungi +XXXBANDDAAHOKX-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(OC)cc2c1=O chembl_34 5.0 4.0 5.0 fungi +FWNIPSCBFFQJOQ-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(F)cc(F)cc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +VQWLJIMSTZZFKQ-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(C)cc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +RPZKERMNVCALKE-UHFFFAOYSA-N CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1 chembl_34 6.0 gram-positive +HCDCCLCTBCMCFX-UHFFFAOYSA-N N#Cc1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LARIMYOTMOYRSF-ZRNYENFQSA-N Cc1cnc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1 chembl_34 5.0 6.0 [] [] [] gram-negative +XCUJDYGNDPWWQH-QCFAMHMHSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1[C@H](C(=O)Nc2ccc(F)cn2)C[C@H]2CCCC[C@@H]21 chembl_34 5.0 8.0 [] [] ['Alkaloids'] gram-negative +CGNSBJIQWPCSMF-CZYKHXBRSA-N Cc1ccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)[C@H](CC2CCCC2)CN(O)C=O)nc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +LUYFCYOVGQEOQW-PMPSAXMXSA-N Cc1cnc(NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +HXDXYKXTENIAJI-PVAVHDDUSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] chembl_34 6.0 7.0 gram-negative +CYIRKSOICNWITB-XKQJLSEDSA-N Cc1cnc(NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +CFXJUMYNDZACJK-LESCRADOSA-N C[C@H]1C[C@@H](C(=O)Nc2ccc(F)c[n+]2[O-])N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1 chembl_34 6.0 6.0 gram-positive +BXAWRQBHQIWAQW-KBPBESRZSA-N CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-])N(O)C=O chembl_34 6.0 4.0 gram-positive +UFTUNGILFNTWOO-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(F)cc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +ZJFZKXXRFRDOAD-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 5.5 5.0 gram-negative +OVQNUEKPAIEQNB-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2cc(Cl)c(F)cc2c1=O chembl_34 4.0 4.5 4.0 gram-negative +CMAOUCYIMBFWDO-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(Cl)cc(Cl)cc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +WLPVOGZKLDKMFI-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2c(F)cccc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +CJHZKPCUXAQZCW-UHFFFAOYSA-N CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(OC)cc2c1=O chembl_34 5.0 4.5 4.0 gram-positive +KZTOWTNNJSUVRY-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(F)cc(F)cc2c1=O chembl_34 5.0 4.0 4.0 gram-positive +CNKIFQKRCHLUHE-UHFFFAOYSA-N Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1cnc([N+](=O)[O-])c1 chembl_34 5.0 5.0 5.0 fungi +ZUHRJVGCWAFXDF-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(F)cc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +RUBXWSBFBQNWOT-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(C(F)(F)F)ccc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +TVHCQDGKXDZFFU-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(Cl)c(F)cc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +URMABNRRHGBIKR-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(Cl)cc(Cl)cc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +GMEUQYDHXPCIHT-UHFFFAOYSA-N O=C(O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2c(F)cccc2c1=O chembl_34 5.0 5.0 4.0 gram-positive +JAMZKBYIKHBXRM-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1cnc([N+](=O)[O-])c1 chembl_34 4.0 4.0 4.0 fungi +JJFPVLBWCZTRFJ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(F)cc(F)c21 chembl_34 5.5 5.0 4.0 gram-positive +YSGCDTKLSKSERM-UHFFFAOYSA-N Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1c([N+](=O)[O-])cnc1C chembl_34 5.0 5.5 5.0 gram-negative +AVBIKZLEGBDYSW-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(F)ccc21 chembl_34 5.5 5.0 4.0 gram-positive +PPDOSGWGQULLTQ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34 5.5 5.5 4.0 gram-positive +LDXBVZMYIZPPLM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21 chembl_34 4.5 5.0 4.0 gram-negative +UURHLTVSXPOJGT-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(Cl)cc(Cl)c21 chembl_34 5.0 4.5 4.0 gram-positive +GYIGUYFJZKXSBJ-UHFFFAOYSA-N CCOC1Cc2c(C(C)=O)c(O)c3ccccc3c2O1 chembl_34 6.0 5.0 ['Naphthalenes and derivatives'] ['Naphthalenes'] ['Polyketides'] gram-positive +WCGLTXDRLGGKEK-UHFFFAOYSA-N CCCOC1Cc2c(C(C)=O)c(O)c3ccccc3c2O1 chembl_34 6.0 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +MDPFBNPXDQEUSH-UHFFFAOYSA-N CCCCOC1Cc2c(C(C)=O)c(O)c3ccccc3c2O1 chembl_34 5.0 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +MHVGYMHKEGSWKZ-UHFFFAOYSA-N COC1(C)Cc2c(C(C)=O)c(O)c3ccccc3c2O1 chembl_34 6.0 5.0 ['Naphthalenes and derivatives'] ['Naphthalenes'] ['Polyketides'] gram-positive +XIBQBBWFEUDUKS-HUTHGQBESA-N CCO[C@@H]1Oc2c(c(C(C)=O)c(O)c3ccccc23)[C@@H]1C chembl_34 6.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +SIHVIONEGYDVAJ-MEDUHNTESA-N CC(=O)c1c2c(c3ccccc3c1O)O[C@H]1OCC[C@@H]21 chembl_34 5.0 6.0 ['Naphthalenes and derivatives'] ['Naphthalenes'] ['Polyketides'] gram-negative +GWONZTGUOZNNPG-YVEFUNNKSA-N CC(=O)c1c2c(c3ccccc3c1O)O[C@H]1OCCC[C@@H]21 chembl_34 6.0 4.0 [] [] ['Polyketides'] gram-positive +JWHICYYJHFBBHS-UHFFFAOYSA-N CC(=O)c1c2c(c3ccccc3c1O)OC(C)(c1ccccc1)C2 chembl_34 4.0 6.0 [] [] [] gram-negative +RMLUXDRBRKFNTK-UHFFFAOYSA-N CC(=O)c1c2c(c3ccccc3c1O)OC(OCC(C)C)C2 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +SKNFCMQDFDGGIB-UHFFFAOYSA-N COc1ccc(C2Cc3c(C(C)=O)c(O)c4ccccc4c3O2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JZNLNXGUKMAUKJ-UXTXYIBMSA-N CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)CCC[C@]21C chembl_34 6.0 5.0 gram-positive +PYFXAWUAJZLURF-WYDYMJQDSA-M CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](C)(C)C)CCC[C@]21C.COS(=O)(=O)[O-] chembl_34 5.0 4.0 gram-positive +QRVZQNPOKIYCAK-DGOYXABZSA-N CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCCO)CCC[C@]21C.Cl chembl_34 5.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XHWRXHAHQJPACE-XOOUMMMVSA-N CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCc3ccccc3)CCC[C@]21C.Cl chembl_34 5.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ANSSIDUMEQAGTN-URDHPZPTSA-M CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](C)(CCO)CCO)CCC[C@]21C.COS(=O)(=O)[O-] chembl_34 5.0 4.0 gram-positive +BMJLQQNJGXITIC-KGLRHMGQSA-M CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](CCO)(CCO)CCO)CCC[C@]21C.[Cl-] chembl_34 5.0 4.0 gram-positive +YHSKAYMYWCYYKH-NCGIGHJESA-M CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N+](CCO)(CCO)Cc3ccccc3)CCC[C@]21C.[Cl-] chembl_34 5.0 4.0 gram-positive +DYVPYUVTOMKBQC-FFDCYUGXSA-N CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)CCC[C@]21C chembl_34 5.0 gram-negative +NEVQOMOSISVXDX-FFDCYUGXSA-N CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)N/N=C/c3cc(Cl)ccc3O)CCC[C@]21C chembl_34 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +GDLRDIDXYBIPFY-YWZLYKJASA-N CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NPADGWOASIJKSB-FQEVSTJZSA-N CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)C1=CC2=O chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BGVCOQAMEPLESK-AZUAARDMSA-N CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2 chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XEJHUBFVQWSNJW-WSTZPKSXSA-N CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)C2 chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SOCBTGBCXHPVIZ-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)c[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PCDNYIXIDGYOBK-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cccc(F)c21 chembl_34 5.0 5.0 4.0 gram-positive +SWMQLQOLXXQOOG-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1c([N+](=O)[O-])cnc1C chembl_34 4.0 4.0 4.0 fungi +NFPHGLCDXYDWAG-DEOSSOPVSA-N C[C@@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2c([N+](=O)[O-])cnc2O1 chembl_34 8.0 acid-fast +BJDZBXGJNBMCAV-UHFFFAOYSA-N O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 10.0 acid-fast +IALVDYGXZPIDQC-UHFFFAOYSA-N O=c1nc(N2CCN(CCC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 10.0 acid-fast +PJLDMMAWNCOMFM-UHFFFAOYSA-N CCCCCCCN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 chembl_34 10.0 acid-fast +UVNRDCSQKLWZTA-UHFFFAOYSA-N O=c1nc(N2CCN(CCCCOc3ccccc3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 9.5 acid-fast +MXLQKVYWDWGMAL-UHFFFAOYSA-N O=c1nc(N2CCN(CCCCc3ccccc3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 9.5 acid-fast +WUKICEGDDGKSCJ-UHFFFAOYSA-N CC(=O)c1cc(O)c(=O)c(O)cc1C chembl_34 4.0 [] [] ['Polyketides'] gram-negative +HVGNSPLLPQWYGC-UHFFFAOYSA-N CC(C)c1ccc(O)c(=O)c(O)c1 chembl_34 5.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +KFARKGVYNFUVMD-UHFFFAOYSA-N C#CCCCC(=O)N1C(=O)CC1Sc1ccccc1 chembl_34 4.0 4.0 [] [] [] gram-negative +WRXXJFHNEMKPMX-UHFFFAOYSA-N O=C1CC([Se]c2ccccc2)N1C(=O)NCc1ccccc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] acid-fast +STCGTPABTNPKIJ-UHFFFAOYSA-N O=C1CC(Oc2ccc(C(F)(F)F)cc2)N1C(=O)NCc1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +OTCOLQSIRYFZBP-UHFFFAOYSA-N O=C1CC(Oc2ccc([N+](=O)[O-])cc2)N1C(=O)NCc1ccccc1 chembl_34 5.0 4.0 gram-negative +CZNHUAVDEZUACZ-UHFFFAOYSA-N O=C1CC(Sc2cccc3ccccc23)N1C(=O)NCc1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DRHCRZGMRJOERL-UHFFFAOYSA-N O=C1CC(Sc2cccs2)N1C(=O)NCc1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +LAQGDBUHNLLVCP-UHFFFAOYSA-N COc1ccc(SC2CC(=O)N2C(=O)NCc2ccccc2)cc1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +FWSIIZCBUXXJBU-UHFFFAOYSA-N COc1ccc(OC)c(SC2CC(=O)N2C(=O)NCc2ccccc2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +SLNNIORDHHKCQW-UHFFFAOYSA-N COc1ccc(SC2CC(=O)N2C(=O)NCc2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +PCOZKMBGHTWOHG-UHFFFAOYSA-N COc1cccc(SC2CC(=O)N2C(=O)NCc2ccccc2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +MWITZHQAQGNLJE-UHFFFAOYSA-N COc1ccccc1SC1CC(=O)N1C(=O)NCc1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +JLSIQWKFZLCVLF-UHFFFAOYSA-N O=C1CC(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1C(=O)NCc1ccccc1 chembl_34 5.0 5.0 [] [] [] gram-negative +LTJBZJNEBVNAKB-UHFFFAOYSA-N O=C1CC(Sc2ccc(C(F)(F)F)cc2)N1C(=O)NCc1ccccc1 chembl_34 6.0 5.0 [] [] [] gram-negative +NMDMLRQONMMTQF-UHFFFAOYSA-N O=C1CC(Sc2cccc(C(F)(F)F)c2)N1C(=O)NCc1ccccc1 chembl_34 6.0 5.0 [] [] [] gram-negative +ASEVRAGBGQBKND-UHFFFAOYSA-N O=C1CC(Sc2ccccc2C(F)(F)F)N1C(=O)NCc1ccccc1 chembl_34 5.0 4.0 [] [] [] gram-negative +GTRDBZDUJXDZKQ-UHFFFAOYSA-N O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1C(=O)NCc1ccccc1 chembl_34 6.0 5.0 gram-negative +AGSVEFFFZYUDLE-UHFFFAOYSA-N O=C1CC(Sc2ccc(Cl)cc2Cl)N1C(=O)NCc1ccccc1 chembl_34 6.0 5.0 [] [] [] gram-negative +QLUQLXBPYSWDDU-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)c(Cl)c2)N1C(=O)NCc1ccccc1 chembl_34 5.0 5.0 [] [] [] gram-negative +BOCMXRSULSGZTR-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)cc2Cl)N1C(=O)NCc1ccccc1 chembl_34 5.0 5.0 [] [] [] gram-negative +ATVRQBRZFTYRCV-UHFFFAOYSA-N O=C1CC(Sc2c(F)c(F)c(F)c(F)c2F)N1C(=O)NCc1ccccc1 chembl_34 6.0 5.0 [] [] [] gram-negative +AYIOKRCJZRHZLJ-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)c(F)c2)N1C(=O)NCc1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YOYKYCURUBFSAC-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)cc2F)N1C(=O)NCc1ccccc1 chembl_34 6.0 4.0 [] [] [] gram-negative +DNHAQNZKSTVRGV-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)cc2)N1C(=O)NCc1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XTQKQEPOFWOMSD-UHFFFAOYSA-N O=C1CC(Sc2cccc(F)c2)N1C(=O)NCc1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QPLYQYFWDDCSQS-UHFFFAOYSA-N O=C1CC(Sc2ccccc2F)N1C(=O)NCc1ccccc1 chembl_34 5.0 6.0 [] [] [] acid-fast +URBIPUCZGKXPJR-UHFFFAOYSA-N O=C1CC(Sc2ccccc2)N1C(=O)NCc1ccccc1 chembl_34 5.0 5.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +MMATWKPFMGFZTO-UHFFFAOYSA-N O=C1CC([Se]c2ccccc2)N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-negative +LAQRKAIXWWCCDC-UHFFFAOYSA-N O=C1CC(Oc2ccc(C(F)(F)F)cc2)N1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +FZKCDUYSEXXUPD-UHFFFAOYSA-N O=C1CC(Oc2ccc([N+](=O)[O-])cc2)N1 chembl_34 4.0 5.0 acid-fast +BEMMBNRTCXRFTF-UHFFFAOYSA-N O=C1CC(Sc2cccc3ccccc23)N1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OTUBZGYWZILVJQ-UHFFFAOYSA-N CSc1ccc(SC2CC(=O)N2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SNTPYNLXKPGGBM-UHFFFAOYSA-N O=C1CC(Sc2cccs2)N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-negative +AWEBKISWRSHZNR-UHFFFAOYSA-N COc1ccc(SC2CC(=O)N2)cc1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +ZYOVSNJBIRFUBV-UHFFFAOYSA-N COc1ccc(OC)c(SC2CC(=O)N2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +MSTIZTGDQDGYQV-UHFFFAOYSA-N COc1ccc(SC2CC(=O)N2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +BBOAUBIPETYFCD-UHFFFAOYSA-N COc1cccc(SC2CC(=O)N2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +OWJVSJYDPIILKQ-UHFFFAOYSA-N COc1ccccc1SC1CC(=O)N1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +YBRALSRTFOCRMK-UHFFFAOYSA-N O=C1CC(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MYTUNYHRCHOHIT-UHFFFAOYSA-N O=C1CC(Sc2ccc(C(F)(F)F)cc2)N1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +LFMJYFUTCYRNIR-UHFFFAOYSA-N O=C1CC(Sc2cccc(C(F)(F)F)c2)N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-negative +YRAPWCHPLGGFMU-UHFFFAOYSA-N O=C1CC(Sc2ccccc2C(F)(F)F)N1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UXVFUJRMQXAGBZ-UHFFFAOYSA-N O=C1CC(Sc2ccc([N+](=O)[O-])cc2)N1 chembl_34 5.0 5.0 gram-negative +YBOQSSBXZHSTPU-UHFFFAOYSA-N O=C1CC(Sc2ccc(Cl)cc2Cl)N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-negative +XHRRMXRDEZNOCM-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)c(Cl)c2)N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-negative +WKZWUIVBIMTASR-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)cc2Cl)N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-negative +YWBQNXDQOIXGKU-UHFFFAOYSA-N O=C1CC(Sc2c(F)c(F)c(F)c(F)c2F)N1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ZZEHVEGKUUFAAQ-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)c(F)c2)N1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-negative +XKNFPHKBJRWVPE-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)cc2F)N1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-negative +OMFNQVPITQEWRT-UHFFFAOYSA-N O=C1CC(Sc2ccccc2F)N1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +IQVDSMUMVVBIQZ-UHFFFAOYSA-N O=C1CC(Sc2ccccc2)N1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LDVIKYUGRXZJLC-UHFFFAOYSA-N O=C1CC(Sc2cccc(F)c2)N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BGEDTEGZRHBCPE-UHFFFAOYSA-N O=C1CC(Sc2ccccc2)N1C(=O)NC(c1ccccc1)c1ccccc1 chembl_34 4.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +PVERZFQCHXTPSU-UHFFFAOYSA-N O=C1CC(Sc2ccccc2)N1C(=O)Nc1cccc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BFJVXLZSSQJTCK-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)cc2F)N1C(=O)NCc1ccccc1F chembl_34 4.0 [] [] [] acid-fast +RXGNHTIYBJVWQK-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)cc2F)N1C(=O)Nc1ccccc1F chembl_34 5.0 [] [] [] acid-fast +PXLIAXWNKCCGAO-UHFFFAOYSA-N O=C1CC(Sc2ccc(F)cc2Cl)N1C(=O)NC(c1ccccc1)c1ccccc1 chembl_34 4.0 [] [] [] acid-fast +PRPIBIZXJYYOPY-UHFFFAOYSA-N CS(=O)(=O)c1c2c([nH]c(=O)c1C#N)-c1ccccc1OC2 chembl_34 4.0 acid-fast +ZETCXKVUHXHOLJ-UHFFFAOYSA-N CC(C)c1ccc(COc2cccc(-c3cc([S+](C)[O-])c(C#N)c(=O)[nH]3)c2)cc1 chembl_34 6.0 acid-fast +PWYFUIDWXINIRW-UHFFFAOYSA-N CS(=O)(=O)c1cc(-c2cccc(OCc3cccc(Cl)c3)c2)[nH]c(=O)c1C#N chembl_34 5.0 [] [] [] acid-fast +BYBQJGHUMXCMLD-UHFFFAOYSA-N CC(C)CCOc1cccc(-c2cc([S+](C)[O-])c(C#N)c(=O)[nH]2)c1 chembl_34 5.0 acid-fast +RRZXDOWHYBZEHD-UHFFFAOYSA-N CS(=O)(=O)c1cc(-c2cccc(Br)c2)[nH]c(=O)c1C#N chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QETJHOPFWPBRAB-UHFFFAOYSA-N C[S+]([O-])c1cc(-c2cccc(Br)c2)[nH]c(=O)c1C#N chembl_34 5.0 acid-fast +LDLFTWUQLJNHAW-UHFFFAOYSA-N C[S+]([O-])c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c(=O)c1C#N chembl_34 5.0 acid-fast +MYKFCCHXBHMPNN-UHFFFAOYSA-N C[S+]([O-])c1cc(-c2cccs2)[nH]c(=O)c1C#N chembl_34 5.0 acid-fast +OJAPCZYSQOONMZ-CPNJWEJPSA-N Fc1cc(/N=C/c2ccccc2)ccc1N1CCOCC1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +DHLVQUQEZZYBDP-UDWIEESQSA-N Fc1ccc(/C=N/c2ccc(N3CCOCC3)c(F)c2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PBIAFTUKYOJVJQ-SRZZPIQSSA-N Fc1cc(/N=C/c2c(Cl)cccc2Cl)ccc1N1CCOCC1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OYKFCACZZOHWDY-YBFXNURJSA-N Oc1ccc(/C=N/c2ccc(N3CCOCC3)c(F)c2)cc1O chembl_34, spark 5.0 5.0 [] [] [] gram-positive +ZXXCRQXAGSVMMZ-FYJGNVAPSA-N COc1ccc(/C=N/c2ccc(N3CCOCC3)c(F)c2)cc1OC chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZRWOIPTVNOGCJM-CIAFOILYSA-N Fc1cc(/N=C/c2c[nH]c3ccccc23)ccc1N1CCOCC1 chembl_34, spark 4.0 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JMBFUGNILMPJLG-LICLKQGHSA-N Fc1cc(/N=C/c2ccoc2)ccc1N1CCOCC1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +JUQOIWQWWTTYHY-YDZHTSKRSA-N Fc1cc(/N=C/c2cc3ccccc3nc2Cl)ccc1N1CCOCC1 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +YNUNPDXNHBHQLW-ZMOGYAJESA-N Cc1cccc2cc(/C=N/c3ccc(N4CCOCC4)c(F)c3)c(Cl)nc12 chembl_34, spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IVTWFZUXTWEEKX-UHFFFAOYSA-N CCCc1cc(=O)oc2c1c1c(c3oc(C(=O)NNC(=O)c4ccncc4)cc32)C=CC(C)(C)O1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ZENVEWGHJPXZQT-UHFFFAOYSA-N CCCc1cc(=O)oc2c1c1c(c3oc(C(=O)NN)cc32)C=CC(C)(C)O1 chembl_34 4.0 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +HRDDLQVSNKYKNS-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +WOUWKAWRSJYYMX-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2cccc(OC)c2)nc1-c1ccc(OC)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +PIPKQMOFYGUNKR-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccc(F)cc1 chembl_34 4.0 4.0 [] [] [] fungi +DMWKGHAOYSKCGP-UHFFFAOYSA-N O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccccc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +YEGMQUZPLGLTEV-UHFFFAOYSA-N COc1ccc(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccccc3)sc2C(=O)O)cc1 chembl_34 4.5 4.5 [] [] ['Alkaloids'] fungi +WBYBJEFQRCHNMK-UHFFFAOYSA-N O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +IAPJFDXQMUJXRM-UHFFFAOYSA-N O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 4.5 4.5 [] [] ['Alkaloids'] fungi +CPLVNKVXIWYFFZ-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(C(=O)O)s2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LESHRUCGYGCPHR-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccc(OC)cc3)c(C(=O)O)s2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +PJTSTVQBVKEBNK-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccc(F)cc3)c(C(=O)O)s2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +GHOXTYJXHFDHPG-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccc(Cl)cc3)c(C(=O)O)s2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +ZVCKTGFYEVANQA-UHFFFAOYSA-N O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccccc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +HXDCFNYPQBESST-UHFFFAOYSA-N COc1ccc(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)sc2C(=O)O)cc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +MYSKNRNCAZOKQC-UHFFFAOYSA-N O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(F)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +LSRXAKZSAMIKSQ-UHFFFAOYSA-N O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +UHTVYKPCAURIEM-UHFFFAOYSA-N O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +IFTPUKKMGOKJEK-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(OC)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +LTOTWZVDKAAMPN-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nc1-c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +MMFGQGDGRUUQMM-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nc1-c1ccc(F)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +BHOKNSORLAOHHJ-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +KXTQLAZSOBFAOZ-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(OC)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +KZECHOAHDFEKRE-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(F)cc1 chembl_34 4.0 5.0 [] [] [] fungi +PYQDEOKDVXTJNC-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +VNZCDSWRMGEXHX-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccc(OC)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +HLYFLWDGOPAEJA-UHFFFAOYSA-N COc1ccc(-c2nc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)sc2C(=O)O)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +GMBALDLXQWHWLI-UHFFFAOYSA-N O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +SWXBPXCUOBPEAP-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LBQAOHTZAVZHRV-UHFFFAOYSA-N O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)nc1-c1ccc(F)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +QTWYDZIDBZCYJI-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OVZHFKPZTOTJAU-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CQIXYFQATBVFQR-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WBQVHDPFOXTTCF-UHFFFAOYSA-N CCOC(=O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 [] [] [] fungi +UEUDEIFZKRMDBV-VAWYXSNFSA-N Cn1c(=O)n(CCOC(=O)CNC(=O)/C=C/c2ccccc2)c(=O)c2ccccc21 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VHZYQXHDTPHBKU-UHFFFAOYSA-N O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1Cc1ccccc1 chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QFUCSEIKNTUPPA-UHFFFAOYSA-N CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O chembl_34 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LHPRYOJTASOZGJ-UHFFFAOYSA-N Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1 chembl_34 5.0 4.0 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZTGHWUWBQNCCOH-UHFFFAOYSA-N CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O chembl_34, spark 4.0 4.5 5.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BILBQNGVYFSUOZ-UHFFFAOYSA-N COc1c(O)cc2oc(-c3cc(O)cc(O)c3)cc2c1CC=C(C)C chembl_34 5.0 5.0 4.5 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZSPJQWURBDGIJH-UHFFFAOYSA-N CC1(O)C=Cc2c(c(O)cc3cc(-c4cc(O)cc(O)c4)oc23)OC1 chembl_34 5.0 4.0 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +TYECGXQALROZJT-UHFFFAOYSA-N CC(C)(O)C(O)Cc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1O chembl_34 4.0 4.0 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CHAAQDMHLLQJRO-UHFFFAOYSA-N CC1(C)C=Cc2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O1 chembl_34 5.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GDSYWTBPYYYLLE-UHFFFAOYSA-N CC1(C)C=Cc2c(cc(O)cc2-c2cc3ccc(O)cc3o2)O1 chembl_34 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MQRQKQBOYQLFAI-UHFFFAOYSA-N COc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1OC chembl_34 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PRQYZCKJWCQXNM-UHFFFAOYSA-N CC1=CCc2c(ccc3cc(-c4cc(O)cc(O)c4)oc23)OC1 chembl_34 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QRLJHLHVDMQXPO-UHFFFAOYSA-N COc1cc2c(c3oc(-c4cc(O)cc(O)c4)cc13)CC=C(C)CO2 chembl_34 4.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FGSHHTOPOZAAOM-XWEJTXOPSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(N)=O.Cl chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LIYYAGWORYKUDA-GNPWLAFSSA-N CNC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC.Cl chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KMDRGRYEUUZEHX-NPNPHVFISA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N(C)C.Cl chembl_34 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UIRYEXFXYYEJGD-XKLADVBSSA-N CCCC(N)C(=O)OC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC chembl_34 4.5 5.0 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WXQVABFRFSRLSE-UHFFFAOYSA-N O=C1COc2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)cc2N1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GLTGZMMCTMKTIN-UHFFFAOYSA-N COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 chembl_34 5.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SGNMFHOVKPGPNG-UHFFFAOYSA-N O=C1COc2ccc(S(=O)(=O)NCCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2N1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LOOSTTUZULQAIU-UHFFFAOYSA-N COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3)CC1 chembl_34 4.0 3.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PIZCEQUMSSPTGR-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)NC(=O)CO2 chembl_34 4.0 3.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DWQNENXLRPFVKI-UHFFFAOYSA-N COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2cccs2)CC1 chembl_34 3.0 4.0 4.0 [] [] [] fungi +TVPSARGGLFUHDM-UHFFFAOYSA-N COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc(Cl)cc2)CC1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +LTRYDOLMPUHVMW-UHFFFAOYSA-N COc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccccc5OC)CC4)cc32)cc1 chembl_34 5.0 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YUXWSOAYMSEVON-UHFFFAOYSA-N COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc([N+](=O)[O-])cc2)CC1 chembl_34 4.0 4.0 4.0 fungi +BWLUDUCCLCGISO-UHFFFAOYSA-N COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc(C)cc2)CC1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +YISATXZWWMUIIL-UHFFFAOYSA-N COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccccc2)CC1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +TXDNOTARPBHVRK-UHFFFAOYSA-N COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc(-c3ccccc3)cc2)CC1 chembl_34 4.0 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QGANXHRUHTVDKA-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1cccs1)C(=O)CO2 chembl_34 5.0 4.0 5.0 [] [] [] fungi +IBJQFGXMDUUVGZ-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1ccc(Cl)cc1)C(=O)CO2 chembl_34 4.0 3.0 3.0 [] [] [] gram-positive +JPQPNHYUWMOFEF-UHFFFAOYSA-N COc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc32)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +SDSYCNNGMLFDRP-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)CO2 chembl_34 5.0 4.0 5.0 fungi +BBLUSISAVYECOL-UHFFFAOYSA-N Cc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc32)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +JWSQEZPWCZEAOL-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1ccccc1)C(=O)CO2 chembl_34 4.0 4.0 4.0 [] [] [] fungi +ISUVYWSOAMKYQG-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1ccc(-c3ccccc3)cc1)C(=O)CO2 chembl_34 4.0 4.0 4.0 [] [] [] fungi +SGVZBNKFGWFVIC-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)NCCCN1CCSCC1)NC(=O)CO2 chembl_34 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +XUWYVKVHKIWNIW-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)NCCCN1CCN(c3ccccc3)CC1)NC(=O)CO2 chembl_34 4.0 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JJIXFWFNLBHGCE-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)NCCCN1CCN(c3ccccc3F)CC1)NC(=O)CO2 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CQXYFEWWWUVZDR-UHFFFAOYSA-N COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cc3c(cc2C)OCC(=O)N3)CC1 chembl_34 4.0 3.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YIBBPELRVMMBGU-UHFFFAOYSA-N Cc1cc2c(cc1S(=O)(=O)NCCCN1CCN(c3ccc(C(F)(F)F)cc3)CC1)NC(=O)CO2 chembl_34 4.0 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KBNKBMFVQOFQHB-UHFFFAOYSA-N O=C1COc2ccc(S(=O)(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)cc2N1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KDVCMJSYNVDHQY-UHFFFAOYSA-N O=C1COc2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4)CC3)cc2N1 chembl_34 4.0 3.0 3.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FVQZBYCHVJMDDI-QHDYCIAZSA-N O=C(/C=C(\O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O chembl_34 6.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GDWSIUSWUUJWSX-ZXSNDDASSA-N O=C(/C=C(\O)C(=O)N1CCN(c2ccc(-n3cccn3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O chembl_34 6.0 [] [] [] acid-fast +SFZARDORCLZZDD-GXBUFBABSA-N O=C(/C=C(\O)C(=O)N1CCN(c2ccc(-n3ccnc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NCLPZNYFORFOPX-CKWSZQMZSA-N O=C(/C=C(\O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GFWJMMLPXBFICR-UHFFFAOYSA-N c1cc2c(cc1Cn1cnc3cc4c(cc31)CCCC4)OCO2 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BBFOREFQNPCWBB-UHFFFAOYSA-N COc1ccc(Cn2cnc3cc4c(cc32)CCCC4)cc1C chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +CKQDMLAIFBUVML-UHFFFAOYSA-N CC(c1ccc(Cl)c(Cl)c1)n1cnc2cc3c(cc21)CC(C)(C)C3 chembl_34, spark 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +PPHTUZSVUNCAJF-UHFFFAOYSA-N CC(c1ccc(Cl)c(Cl)c1)n1cnc2cc3c(cc21)CCCC3 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UXYQWXBNZAYHDD-UHFFFAOYSA-N CC(c1ccc(Cl)c(Cl)c1)n1cnc2cc3c(cc21)CCC3 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +DQKNRJNWJJLCEB-UHFFFAOYSA-N Cc1cc2ncn(C(C)c3ccc(Cl)c(Cl)c3)c2cc1C chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RDNGFVHIBLMLSY-UHFFFAOYSA-N COc1ccc(Cn2cnc3cc4c(cc32)CCC4)cc1C chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +YOWWPSKZAUWZAH-UHFFFAOYSA-N Cc1c(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)c(-c2ccccc2)nc2ccccc12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DCAUSQSZXRFKEB-UHFFFAOYSA-N Cc1ccc(C)c(-c2nnc(NC(=O)c3cccc(Cl)c3)o2)c1 chembl_34 7.0 6.5 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +TUDXLIGFLHMBOS-UHFFFAOYSA-N Cc1ccc(C)c(-c2nnc(NC(=O)c3cc(Cl)sc3Cl)o2)c1 chembl_34 6.0 6.0 [] [] ['Terpenoids'] gram-positive +ZEEUDOKATBQEKL-UHFFFAOYSA-N COc1ccc(Cl)c(C(=O)Nc2nnc(-c3ccc(Br)cc3)o2)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +YJJWILCYIMMPAS-VALXSNPUSA-N CC(=O)O[C@@H]1[C@H]2[C@H](C)[C@H](O)CC[C@]2(C)[C@@H]2CC[C@H]3/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]2(C)[C@H]1O chembl_34 5.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +GDJVSKALKNUTRX-VALXSNPUSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4[C@@H](O)[C@H](OC(C)=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 4.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KQKOYHKQSDNIFC-OPYBGVSPSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4[C@@H](O)[C@H](OC(C)=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 4.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LZFQNCOUFBPEHH-OPYBGVSPSA-N CC(=O)O[C@@H]1[C@H]2[C@H](C)C(=O)CC[C@]2(C)[C@@H]2CC[C@H]3/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]2(C)[C@H]1O chembl_34 5.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +JFBVGTFVVKDGGB-UHFFFAOYSA-N OC(CSc1nnc(-c2ccncc2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +KFSSXONAQANKRY-UHFFFAOYSA-N OC(CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +UVAJIBHFCLGFNM-UHFFFAOYSA-N OC(CSc1nnc(-c2cccc(Br)c2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +IWAVOMNOXNTNLV-UHFFFAOYSA-N OC(CSc1nnc(-c2ccc(Cl)cc2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +FHFVOAYJJAZHTM-UHFFFAOYSA-N OC(CSc1nnc(-c2ccc(F)cc2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +SPZRGEFRQRCKNV-UHFFFAOYSA-N COc1ccc(-c2nnc(SCC(O)(Cn3cncn3)c3ccc(F)cc3F)[nH]2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +RUHKOZDSZUGPIZ-UHFFFAOYSA-N Cc1ccc(-c2nnc(SCC(O)(Cn3cncn3)c3ccc(F)cc3F)[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ISUWKEQTSAREAH-UHFFFAOYSA-N OC(CSc1nnc(-c2ccccc2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +AMIQGSKNRMJOFK-UHFFFAOYSA-N OC(CSc1nnc(-c2ccccc2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +VJWTXVLRXZESSB-UHFFFAOYSA-N Oc1ccc(-c2nnc(SCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)[nH]2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AUIHZWNTAGMQNU-UHFFFAOYSA-N Cc1ccc(-c2nnc(SCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OSWCOHZMCVQCNK-UHFFFAOYSA-N COc1ccc(-c2nnc(SCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)[nH]2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +RMUMDZNABSVWER-UHFFFAOYSA-N OC(CSc1nnc(-c2ccc(F)cc2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.5 [] [] ['Alkaloids'] fungi +ZDPOVXODWZAIAM-UHFFFAOYSA-N OC(CSc1nnc(-c2ccc(Cl)cc2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.5 [] [] ['Alkaloids'] fungi +BTBTYUOPLDXNEU-UHFFFAOYSA-N OC(CSc1nnc(-c2cccc(Br)c2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +AWQPDKWLTIHYCH-UHFFFAOYSA-N OC(CSc1nnc(-c2ccc(Cl)cc2Cl)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZTUHQHQBEAMVGS-UHFFFAOYSA-N OC(CSc1nnc(-c2ccncc2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +HORVJFBFBCMBII-UHFFFAOYSA-N Nn1c(SCC(O)(Cn2cncn2)c2ccc(F)cc2F)nnc1-c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +IQFVZJLUXGAWDG-UHFFFAOYSA-N Nn1c(SCC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +FRIFQMDWNMUATD-UHFFFAOYSA-N Cl.c1ccc(C2CC3(N4CCCC4)CNCC2C(c2ccccc2)C3)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CAWQYZNBYNXEJV-ROUUACIJSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(C)=O)nc4)cc3SC[C@@H]12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WOYKTQYDIVHZDO-GBESFXJTSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc([C@H]5CN(C)C(=O)O5)nc4)cc3SC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VWMGDZFFTBYATM-HOTGVXAUSA-N COc1ccc(-c2ccc3c(c2)SC[C@H]2[C@H](CNC(C)=O)OC(=O)N32)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WSPYOOYYUMBGNX-GJZGRUSLSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(F)nc4)cc3SC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LBPSOSTZDWBUFJ-IRXDYDNUSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3SC[C@@H]12 chembl_34 5.0 gram-positive +QFOKKGZIKHUCDV-IRXDYDNUSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3SC[C@@H]12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JQAGZUUZXKHWDY-ROUUACIJSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C5(C#N)CC5)nc4)cc3SC[C@@H]12 chembl_34 6.0 gram-positive +TVDCNLTXCZXVNA-HOTGVXAUSA-N COc1ccc(-c2ccc3c(c2)SC[C@H]2[C@H](CNC(C)=S)OC(=O)N32)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XILMOFZCFAEEPY-GJZGRUSLSA-N CC(=S)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(F)nc4)cc3SC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VCPUFPJVDXGAQR-IRXDYDNUSA-N CC(=S)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3SC[C@@H]12 chembl_34 5.0 gram-positive +MUNJKUQTRZSSLU-IRXDYDNUSA-N CC(=S)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3SC[C@@H]12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QWJRQRHLKGYCCM-UHFFFAOYSA-N CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3NCC12 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OXBUFRHMVBOUPO-UHFFFAOYSA-N O=c1cc(CO)oc(C2C=C(c3ccccc3)Oc3ccccc32)c1O chembl_34 5.0 5.0 [] [] ['Polyketides'] gram-positive +RRFUZWAHOZBFNC-UHFFFAOYSA-N O=c1cc(CO)oc(C2C=C(c3cccs3)Oc3ccccc32)c1O chembl_34 5.0 5.0 [] [] ['Polyketides'] gram-positive +VFCLSPJOADVYDW-UHFFFAOYSA-N CC(C)CC1=CC(c2oc(CO)cc(=O)c2O)c2ccccc2O1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +CDHYKACQUOFWRP-UHFFFAOYSA-N O=c1cc(CO)oc(C2C=C(c3ccc4c(c3)OCO4)Oc3ccccc32)c1O chembl_34 5.0 5.0 [] [] [] gram-positive +AUKYUGQKSQROMH-UHFFFAOYSA-N COc1ccc(C2=CC(c3oc(CO)cc(=O)c3O)c3ccccc3O2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +ZFQHULBCUDOMHJ-UHFFFAOYSA-N Cc1ccc(C2=CC(c3oc(CO)cc(=O)c3O)c3ccccc3O2)cc1 chembl_34 5.0 5.0 [] [] ['Polyketides'] gram-positive +KCOVBEFOQKYDCM-UHFFFAOYSA-N O=c1cc(CO)oc(C2C=C(c3ccc(Cl)cc3)Oc3ccccc32)c1O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +GKAITXRMTDSHBL-CCVNUDIWSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccccc3Cl)ccc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OBDAXNLIVHBMJT-JFLMPSFJSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccccc3)ccc21 chembl_34 4.5 4.5 4.5 [] [] ['Alkaloids'] fungi +CBCUOEQQTMACAF-IPPBACCNSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3cc(C)c(O)c(C)c3)ccc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +HRXXGIVGCSLKMO-XODNFHPESA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3cc(Br)ccc3O)ccc21 chembl_34 6.0 5.5 5.5 [] [] ['Alkaloids'] gram-positive +MDPGMNSEHMXXAA-VFLNYLIXSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)ccc21 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +HGYCFTAAMBTUHV-VFLNYLIXSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3cccc(Cl)c3Cl)ccc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IOCBLUXWDWCZEM-MZJWZYIUSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)ccc21 chembl_34 5.0 5.0 5.0 fungi +STUUQRJGSPERQQ-MZJWZYIUSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)ccc21 chembl_34 5.0 5.0 5.0 fungi +DFXZLMSMMVJIKQ-MZJWZYIUSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccccc3[N+](=O)[O-])ccc21 chembl_34 5.0 5.0 4.5 gram-positive +JOGKAXCICSATLE-RWPZCVJISA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccc(OC)cc3)ccc21 chembl_34 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +JBOKSAORROZWIP-MUFRIFMGSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccc(N(C)C)cc3)ccc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DZZLJXQKVIOEAK-RWPZCVJISA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccc(C)cc3)ccc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WTULOIAOOWXIIY-CCVNUDIWSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccc(Br)cc3)ccc21 chembl_34 5.0 5.5 5.0 [] [] ['Alkaloids'] gram-negative +HFVQXJLLXMQWGM-CCVNUDIWSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3cccc(Br)c3)ccc21 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +OZNNCHKAHQZXTO-CCVNUDIWSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccc(F)cc3)ccc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DEHYQCPDFGETEJ-CCVNUDIWSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccccc3F)ccc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +MKUXYIGAOQEUCP-CCVNUDIWSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3ccc(Cl)cc3)ccc21 chembl_34 4.5 4.5 5.0 [] [] ['Alkaloids'] fungi +DFJYXNZHTLGIST-CCVNUDIWSA-N CCCn1c(-c2ccc(Cl)cc2Cl)nc2cc(C(=O)N/N=C/c3cccc(Cl)c3)ccc21 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +UFWXZRLMXBJWAN-WZDPVOGJSA-N Cc1cc(=O)n2c3c(c(F)cnc13)[C@@](O)(CC13CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC1)CO3)C2 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UFWXZRLMXBJWAN-RCSZBHJWSA-N Cc1cc(=O)n2c3c(c(F)cnc13)[C@](O)(CC13CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC1)CO3)C2 chembl_34 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UCFPGZPJOPBWCJ-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CC5(O)Cn6c(=O)c(Cl)cc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMHLVGVDEYVAQJ-NRUKRLKBSA-N O=C1COc2ccc(CNC34CCC(C[C@@]5(O)Cn6c(=O)c(F)cc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMHLVGVDEYVAQJ-WNMGUVTHSA-N O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)c(F)cc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JFWULRRVBGKCLT-NRUKRLKBSA-N O=C1COc2ccc(CNC34CCC(C[C@@]5(O)CN6C(=O)CCc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JFWULRRVBGKCLT-WNMGUVTHSA-N O=C1COc2ccc(CNC34CCC(C[C@]5(O)CN6C(=O)CCc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RNLCVRMGBOBJPI-WZDPVOGJSA-N CO[C@]1(CC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)Cn2c(=O)ccc3ncc(F)c1c32 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RNLCVRMGBOBJPI-RCSZBHJWSA-N CO[C@@]1(CC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)Cn2c(=O)ccc3ncc(F)c1c32 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZNBZHMKSLRUVPO-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CC5(F)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OINHUVBCKUJZAG-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CC5Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTHQMKOHGLBSON-NRUKRLKBSA-N O=C1COc2ccc(CNC34CCC(C[C@@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTHQMKOHGLBSON-WNMGUVTHSA-N O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34, spark 6.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JWCUKLIKGBNEKA-WOEOTAOXSA-N COc1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 7.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TYLNPEFSVBJQHA-WZDPVOGJSA-N COc1cnc2ccc(=O)n3c2c1[C@@](O)(CC12CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC1)CO2)C3 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TYLNPEFSVBJQHA-RCSZBHJWSA-N COc1cnc2ccc(=O)n3c2c1[C@](O)(CC12CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC1)CO2)C3 chembl_34 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BNRIWCDLLBDOQL-NRUKRLKBSA-N O=C1COc2ccc(CNC34CCC(C[C@@]5(O)Cn6c(=O)ccc7ncc(Cl)c5c76)(CC3)OC4)nc2N1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BNRIWCDLLBDOQL-WNMGUVTHSA-N O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(Cl)c5c76)(CC3)OC4)nc2N1 chembl_34 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IUXGIZBYBCQVPB-WNMGUVTHSA-N O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7nc(Cl)c(F)c5c76)(CC3)OC4)nc2N1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MUVLFYWITPNNIQ-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CC5(O)Cn6c(=O)cc(Cl)c7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ZGQZHOVWDFRVMT-QCARXKOYSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)N(CC)CC)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34, spark 5.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +ROWHFDVVMNENGK-YBEQQMKWSA-N CCCCN(CCCC)C(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](O)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1 chembl_34, spark 5.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +QKGYENUSROBOKZ-LCDJZSQDSA-N CCCN(CCC)C(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](O)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1 chembl_34, spark 5.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +FHONAHFJYSNEIO-KKQOVFPPSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@H](CC)[C@H]1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@]3(C=C[C@@H](O)[C@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1 chembl_34, spark 4.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +WDVQBVTYOVJPOD-LCDJZSQDSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)N(CCOC)CCOC)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34, spark 4.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +VARJAYXWVIQHJA-QCARXKOYSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)N(CCO)CCO)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34, spark 5.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +BAQKURFEZFZFCR-QCARXKOYSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)N2CCOCC2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34, spark 4.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +SNCQITRZEBFIRW-UHFFFAOYSA-N Oc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br chembl_34 6.0 5.5 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +QEPYTQFGTBSZQY-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br chembl_34 6.0 5.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +LNZHBUPVHNJGJG-UHFFFAOYSA-N Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br chembl_34 7.0 5.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +DBLPMCMLBCRDJV-QCARXKOYSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)N2CCNCC2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34, spark 4.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +VFCCUDSDDNMCSM-WQENXMOVSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)N(Cc2ccccc2)Cc2ccccc2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34, spark 5.0 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +XOIQMTLWECTKJL-PDHYURILSA-M CC[C@@]1([C@H]2O[C@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@H]2C)CC[C@H]([C@@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@H](OC)[C@@H](C)C(=O)[O-])O3)O2)O1.[Na+] chembl_34 6.0 gram-positive +YPZYGIQXBGHDBH-UZHRAPRISA-M CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+] chembl_34 6.0 gram-positive +NKDFYOWSKOHCCO-YPVLXUMRSA-N CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C chembl_34, spark 4.0 4.0 ['Ecdysteroids'] ['Steroids'] ['Terpenoids'] gram-positive +YVLMPASCDWJBJF-IZOGEAMVSA-N CO[C@]1(O[C@@H](CCC(C)(C)O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)COC[C@@H](O)[C@@H](O)[C@H]1O chembl_34 4.0 4.0 ['Ecdysteroids'] ['Steroids'] ['Terpenoids'] gram-positive +VDOWOJJPGBRUSZ-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1 chembl_34 6.0 [] [] [] gram-positive +LKBODXPQCMCCFH-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4cn[nH]n4)n3)cc2)cc1 chembl_34 5.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FPSCJQASNWNCLU-UHFFFAOYSA-N Cl.c1ccc(Oc2ccc(-c3noc(C4CCNCC4)n3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NBQCTPCXBGSCMN-UHFFFAOYSA-N Cl.c1ccc(Oc2ccc(-c3noc(C4CCCN4)n3)cc2)cc1 chembl_34 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FKGLSXDOCPCVIG-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UNLFMCMHNOLPLN-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OYDKEVZQAYGODR-UHFFFAOYSA-N Nc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1 chembl_34 5.0 [] [] [] gram-positive +PCFWOTGLUCILRN-UHFFFAOYSA-N Nc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1 chembl_34 6.0 [] [] [] gram-positive +BQPQCOCMAMWUDI-UHFFFAOYSA-N Cl.Nc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1 chembl_34 6.0 [] [] [] gram-positive +QNBKTNWURFLQON-UHFFFAOYSA-N Clc1c[nH]nc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 chembl_34 6.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PQVNPLRFKGGAFG-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1 chembl_34 6.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MYRZKYMVKRPOFG-UHFFFAOYSA-N Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1 chembl_34 6.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RUIYCAQMNWXLBI-UHFFFAOYSA-N Brc1c[nH]nc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 chembl_34 6.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +OJOBFTRMHLPJPD-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Br)n3)cc2)cc1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +CXUUYBMCYSRYLQ-UHFFFAOYSA-N Ic1c[nH]nc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IKJIBKZOWJVAHW-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4I)n3)cc2)cc1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +BJIGSMGHPCDZEC-UHFFFAOYSA-N Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4I)n3)cc2)cc1 chembl_34 5.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SUDAJVOGSVSFBY-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]nc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 chembl_34 6.0 gram-positive +RYYBIVXCQSFRDA-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 6.0 gram-positive +DRLQWVQBOREERZ-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)no1 chembl_34 6.0 gram-positive +SZILXVXYKSGVFZ-UHFFFAOYSA-N Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RRAGOXUHURJULH-UHFFFAOYSA-N Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +HJLKZLXYTSYCEW-UHFFFAOYSA-N Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)no1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +NEJFOZWCGFPPQE-UHFFFAOYSA-N CC(C)Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +JMIWVMAESKNKBS-UHFFFAOYSA-N CC(C)Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SBTQXERVMIRAMA-UHFFFAOYSA-N C#Cc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 6.0 [] [] [] gram-positive +CMOFPDBOWGKJJS-UHFFFAOYSA-N N#Cc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BJMRWESCQUYZCE-UHFFFAOYSA-N OCC#Cc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +CRHQTADSUPIPSY-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1O chembl_34 6.0 [] [] [] gram-positive +MXBPZRWXSFBKIO-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JLDNDVBPNNOHPP-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F chembl_34 5.0 [] [] [] gram-positive +SDIZWFOKVCORMS-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F chembl_34 6.0 [] [] [] gram-positive +NRUHLDCINUOMCF-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1F chembl_34 6.0 [] [] [] gram-positive +XNUWOLSQHTYYLE-UHFFFAOYSA-N Oc1c(F)cc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F chembl_34 6.0 [] [] [] gram-positive +LXZHWUQVYUAUOC-UHFFFAOYSA-N Oc1c(F)cc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1F chembl_34 5.0 [] [] [] gram-positive +HZJZJMNPPFADIR-UHFFFAOYSA-N Nc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F chembl_34 6.0 [] [] [] gram-positive +HNNNBDZAFRVVTL-UHFFFAOYSA-N Nc1c(F)cc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F chembl_34 5.0 [] [] [] gram-positive +HUSRXHOGSFSLLW-UHFFFAOYSA-N Nc1c(F)cc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F chembl_34 5.5 [] [] [] gram-positive +VEGANNPONSRGJX-UHFFFAOYSA-N Oc1ccc(Cc2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JMBSKDLCXYZNMZ-UHFFFAOYSA-N c1ccc(Oc2ccc(-c3noc(-c4ccc5[nH]ccc5c4)n3)cc2)cc1 chembl_34 5.5 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SMSANHUIXYNRJS-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4ccc5[nH]ccc5c4)n3)cc2)cc1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +LJMUZZUGHRTIJT-UHFFFAOYSA-N Fc1ccc(Oc2ccc(-c3noc(-c4ccc5[nH]ccc5c4)n3)cc2)cc1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +GYXWNFDIRHVGCU-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4c[nH]cn4)n3)cc2)cc1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ZMUXOLPEAFBZTL-UHFFFAOYSA-N O=[N+]([O-])c1cc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cnc1O chembl_34 5.0 gram-positive +OKDZHNDDEDVGFD-UHFFFAOYSA-N O=[N+]([O-])c1cc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cnc1O chembl_34 5.0 gram-positive +QGPIDTDUFNTKBL-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)c1 chembl_34 5.0 gram-positive +JVSFAELVHFFANK-UHFFFAOYSA-N C=CCOc1cc(N)ccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 chembl_34 5.0 [] [] [] gram-positive +KNWLTQIEQCDNSD-MSUUIHNZSA-N CC(C)CC(C(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)OC1C(C)C)N(C)C chembl_34 5.0 ['Ansa peptide alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +HOYOJUMMRGKESB-UHFFFAOYSA-N O=C(Nc1cccc(C2=NCCN2)c1)c1ccc(-c2ccc(C(=O)Nc3cccc(C4=NCCN4)c3)cc2)cc1 chembl_34, spark 7.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IIGGDIYBAYRPNB-UHFFFAOYSA-N Cc1ccc(-c2csc(N3N=C(c4ccc(Cl)s4)CC3c3ccc(F)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZSKPGGXISYOKPK-UHFFFAOYSA-N CS(=O)(=O)c1ccc(-c2csc(N3N=C(c4ccc(Cl)s4)CC3c3ccc(F)cc3)n2)cc1 chembl_34 4.0 [] [] [] fungi +ZQJQGSQJZPGIBD-UHFFFAOYSA-N N#Cc1ccc(-c2csc(N3N=C(c4ccc(Cl)s4)CC3c3ccc(F)cc3)n2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +RIUBSPOSIOWPEU-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccc(Cl)s4)CC3c3ccc(F)cc3)n2)cc1 chembl_34 4.0 fungi +MPFNUFQUUDXVFD-UHFFFAOYSA-N Fc1ccc(C2CC(c3ccc(Cl)s3)=NN2c2nc(-c3ccc(Br)cc3)cs2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SXDNNHXLUXWHSM-UHFFFAOYSA-N Fc1ccc(C2CC(c3ccc(Cl)s3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +RZVRAEQMNPYCBJ-UHFFFAOYSA-N Fc1ccc(-c2csc(N3N=C(c4ccc(Cl)s4)CC3c3ccc(F)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YLZDAZHRLKKYRW-UHFFFAOYSA-N Fc1ccc(C2CC(c3ccc(Cl)s3)=NN2c2nc(-c3ccccc3)cs2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CSAWOBJWLSOGLP-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(Cl)s4)CC3c3ccc(F)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CXXCMGZTFMPPFA-UHFFFAOYSA-N Fc1ccc(C2CC(c3ccc(Cl)s3)=NN2c2nc(-c3ccc4c(c3)OCO4)cs2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CRSGJUGHGJVWJN-UHFFFAOYSA-N Fc1ccc(C2CC(c3ccc(Cl)s3)=NN2c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 chembl_34 3.5 [] [] ['Alkaloids'] fungi +OZJZNUZFPZGATF-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(F)cc3)C2)s1 chembl_34 3.5 [] [] ['Alkaloids'] fungi +MQEOVNNKRSDEBL-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccc(F)cc4)cs3)C(c3ccc(F)cc3)C2)s1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FSLGAMFFXXFRFT-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(F)cc3)C2)s1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OWLBZGRKUQHWGO-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccc(Br)cc4)cs3)C(c3ccc(F)cc3)C2)s1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZFRAGHJBHNMMTF-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)C(c3ccc(F)cc3)C2)s1 chembl_34 4.0 fungi +BFCDHZJKRGNSJI-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccc(C#N)cc4)cs3)C(c3ccc(F)cc3)C2)s1 chembl_34 4.0 fungi +ZZGMIOUVDNQOFH-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccc(S(C)(=O)=O)cc4)cs3)C(c3ccc(F)cc3)C2)s1 chembl_34 4.0 [] [] [] fungi +LZSRTXDBLGAZPI-UHFFFAOYSA-N Cc1ccc(-c2csc(N3N=C(c4ccc(C)s4)CC3c3ccc(F)cc3)n2)cc1 chembl_34 3.5 [] [] ['Alkaloids'] fungi +HBDNWJNOQMCXBV-UHFFFAOYSA-N COc1ccc(-c2csc(N3N=C(c4ccc(C)s4)CC3c3ccc(F)cc3)n2)cc1 chembl_34 3.5 [] [] ['Alkaloids'] fungi +XKMTZAMPJCOLGN-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccc5c(c4)OCO5)cs3)C(c3ccc(F)cc3)C2)s1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BFMHOQPBMRJWSQ-UHFFFAOYSA-N Cc1ccc(C2=NN(c3nc(-c4ccc(C(F)(F)F)cc4)cs3)C(c3ccc(F)cc3)C2)s1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JXSPWQGYERHATM-MUXKCCDJSA-N CC(C)(O/N=C(\C(=O)NC1CN(C(=O)NS(=O)(=O)N2CCN(NC(=O)c3cc(=O)c(O)c[nH]3)C2=O)C1=O)c1csc(N)n1)C(=O)O chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +OBCRXSHLAYGTMQ-AEJPPNMOSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1N=C(c2cc(=O)cc(O)[nH]2)NCC1=O chembl_34 5.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +KJULUDXWDZPIDP-YJVBZWOZSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)Nc1cc(=O)c(O)c[nH]1 chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +XINWOFVDGOTFKZ-JOSHZHKASA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NCc2cc(=O)c(O)c[nH]2)CC1=O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +ZFTRUNIPINUVOH-FVCXGXLJSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)NCc2cc(=O)c(O)c[nH]2)CC1=O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +JFVNXDNAIGMQBG-SFEGQPDASA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)CNC(=O)c2cc(=O)c(O)c[nH]2)CC1=O chembl_34 6.5 [] [] ['Amino acids and Peptides'] gram-negative +BDYYTNWGMKQJEY-PISQLCPISA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +OAMMVGFZJUHXLG-QWMRLIJWSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)[C@H](CN)NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +YBVHKVRNSSFRAH-CBQRLUNQSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +HKJQHOJTZVTVRR-AHBFADMLSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2cc(=O)c(O)c[nH]2)CC1=O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +IHNRXWDOKNHDKN-MNICLBITSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](N(C)C(=O)NCc2cc(=O)c(O)cn2O)CC1=O chembl_34 6.5 [] [] [] gram-negative +WWSJOQIAVZTXOV-HDXFBEDESA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)N(C)Cc2cc(=O)c(O)cn2O)CC1=O chembl_34 6.5 [] [] [] gram-negative +UXCIYACWYZHQKQ-UKQKQOLQSA-N C[C@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)NCc2cc(=O)c(O)cn2O)CC1=O chembl_34 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SLRQVRIHAUUCFG-BXMZTWACSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(C(=O)NS(=O)(=O)N2C[C@@H](NC(=O)NCc3cc(=O)c(O)cn3O)CC2=O)C1(C)C)c1csc(N)n1)C(=O)O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +MGUILIVBZXYJNM-LVYFAGKFSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(C[C@@H](O)CO)c1=O chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +LWEYDIZRPYPKCK-YPGACVBMSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +ASRBTADODMLGIW-ZOTZNXGLSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CCN(C(=O)c2cc(=O)c(O)c[nH]2)N(C)C1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SBQJNPFINHTWED-FQKJMEMMSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CCN(C(=O)c2cc(=O)c(O)c[nH]2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BUMWEHCKAAKYDC-HRDPZYJHSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC[C@H](NC(=O)c2cc(=O)c(O)c[nH]2)C1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SQXOUIQQSQWCNB-PRKRUURTSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)NCc1cc(=O)c(O)c[nH]1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +LWEYDIZRPYPKCK-MCGGUXQWSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@H](NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +PWLFJNBIRSFNCS-WVFKYGIPSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](n2cc(-c3cc(=O)c(O)c[nH]3)nn2)CC1=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +PZXDHLAXKBMWPP-NVBYCDFESA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)c2cc(=O)c(O)cn2O)CC1=O chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GRPMVEPZQMTKOI-NUSZIETBSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)NCc2cc(=O)c(O)cn2O)CC1=O chembl_34 6.0 [] [] [] gram-negative +JNWCJZTWPLXLDV-QGSVRTQQSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)CNC(=O)c2cc(=O)c(O)cn2O)CC1=O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +WWKCBNSSYCCKBX-SCKOCRMYSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)c2cc(=O)c(O)cn2O)CC1=O chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +BOVCUSAYTDDBOQ-UHFFFAOYSA-J CCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-] chembl_34 4.5 5.0 gram-negative +ZKQYPGSVVWNETO-UHFFFAOYSA-J CCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-] chembl_34 5.0 5.0 gram-positive +RHKOXKMRGQETIC-UHFFFAOYSA-J CCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +BSRYGGHHQLMYKF-UHFFFAOYSA-J CCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Cl-].[Cl-] chembl_34 6.0 5.0 5.5 gram-positive +AWBJRYBUMCUOQO-UHFFFAOYSA-J CCCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-] chembl_34 5.0 4.0 5.0 fungi +JFDRNBKIUXDUGP-UHFFFAOYSA-N CCN1CC(C)(C)OC(=O)C1CC(=O)NCc1cccc(-c2ccccc2)c1 chembl_34 5.0 [] [] [] fungi +YFEFXZMGVVLTDP-UHFFFAOYSA-N CCN1CC(C)(C)OC(=O)C1CC(=O)NCc1ccc(Cl)cc1 chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +ZPVVOKSYONOZRG-UHFFFAOYSA-N CCN1CC(C)(C)OC(=O)C1CC(=O)Nc1ccc2c(ccn2C)c1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QPLWIEGBKHLNPO-UHFFFAOYSA-N CCN1CC(C)(C)OC(=O)C1CC(=O)Nc1ccc(C(C)C)cc1 chembl_34 5.5 [] ['Monoterpenoids'] ['Terpenoids'] fungi +JBKIHDVWLGJRBT-UHFFFAOYSA-N CCN1CCOC(=O)C1CC(=O)Nc1ccc(C(C)C)cc1 chembl_34 5.0 [] ['Monoterpenoids'] ['Terpenoids'] fungi +REGHRURJITVKIS-UHFFFAOYSA-N c1ccc(Cn2cc(COc3cccc4cccnc34)nn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PMMRBQKVXAZVKB-BBWFWOEESA-N Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)O)n1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +HJRMWQCCUBHPAX-FBLLAGFSSA-N CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccc(CO)o2)nc(-c2ccncc2)n1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MAGGUFQJITXTJX-ZDXQCDESSA-N CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccco2)nc(-c2ccncc2)n1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DHSUFIFRCXENTO-OTWHNJEPSA-N CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CN)nc(-c2ccncc2)n1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KJPRLNWUNMBNBZ-QPJJXVBHSA-N O=C/C=C/c1ccccc1 chembl_34 6.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +BRHJWEGHFLXNGN-VCHYOVAHSA-N COc1ccc(/N=C/c2ccc(OC(C)=O)c(OC)c2[N+](=O)[O-])cc1 chembl_34 6.0 6.0 gram-positive +NTYQVIDJWMLJRH-FSJBWODESA-N COc1c(OC(C)=O)ccc(/C=N/c2c(C(C)C)cccc2C(C)C)c1[N+](=O)[O-] chembl_34 5.0 5.0 gram-positive +WBZSDBHJYZORRP-VWLOTQADSA-N O=C1C[C@@H](c2ccccc2)Oc2c(Cc3ccccc3O)c(O)c(Cc3ccccc3O)c(O)c21 chembl_34, spark 5.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KEKCCRCHJCRAMG-KDXMTYKHSA-N O=C1C[C@@H](c2ccccc2)Oc2c(Cc3cc(Cc4ccccc4O)ccc3O)c(O)c(Cc3cc(Cc4ccccc4O)ccc3O)c(O)c21 chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QGYSNOUOCKPDTD-KNPOPJAVSA-N Oc1cc(O)c2c(c1)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)Oc1c(O)cc(cc1O)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)O2 chembl_34 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KPSSJZWNGXQOMD-UHFFFAOYSA-N COC(=O)CC1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)OC(CC(=O)OC)C6)c(O)c3c(O)c2C(=O)O1 chembl_34 6.0 ['Bisnaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +MKTUZAYNCRKLDS-YIXHJXPBSA-N COc1cc(C/C=C(/Cl)Cc2cc(O)cc(O)c2)c(OC)cc1Cl chembl_34 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KAUKSUHQMCXCHC-BIIKFXOESA-N Oc1cc(O)cc(C/C(Cl)=C\Cc2cc(O)c(Cl)cc2O)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KJCWIWDPTNVWRX-UHFFFAOYSA-N O=C(Oc1cc(OC(=O)c2cc(O)c(O)c(O)c2)c2ccccc2c1)c1cc(O)c(O)c(O)c1 chembl_34 4.0 4.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +VKTHDZYHYKRMKP-UHFFFAOYSA-N O=C(Oc1cc(OC(=O)c2cc(O)cc(O)c2)c2ccccc2c1)c1cc(O)c(O)c(O)c1 chembl_34 4.0 4.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GWBTWBNCPASUNW-UHFFFAOYSA-N O=C(Oc1cc(OC(=O)c2ccc(O)c(Cl)c2)c2ccccc2c1)c1ccc(O)c(Cl)c1 chembl_34 5.0 4.0 [] [] ['Polyketides'] gram-positive +YREDHELFXHVRHK-UHFFFAOYSA-N COC(=O)C(CCCCN)NC(=O)COc1cc2oc3cc(OCC(=O)NC(CCCCN)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 [] [] [] gram-positive +IFZYKAZYHUCYHJ-SVBPBHIXSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XZAJLNXKGYBEER-VMPREFPWSA-N CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GQSYOWXLUILJMZ-DQEYMECFSA-N COc1c(OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc2oc3cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +JSRSVJPFHOYHIL-CONSDPRKSA-N COc1c(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC(C)(C)C)cc2oc3cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC(C)(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CWSPRVJPZIWMRN-UHFFFAOYSA-N COC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)COc1cc2oc3cc(OCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QPDYBCZNGUJZDK-DNQXCXABSA-N N=C(N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCNC(=N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1 chembl_34, spark 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YDYLISNLJUDIGF-JBDISDSGSA-N CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](OCCCN)C[C@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HPZRMYXEESOBKU-UHFFFAOYSA-N COc1c(O)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +ZDYFAMIYHQWYSS-UHFFFAOYSA-N CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CCC(C)C)c3c(=O)c2c(O)c1CCC(C)C chembl_34 5.0 [] [] [] gram-positive +CPXXDAHNKGSOGK-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ANVSTPAWAWWILD-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 chembl_34 4.0 acid-fast +BNHGKQIMTMLKAS-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(C)nn3c2-c2nc3ccccc3[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RGDOXFZEGKJFLK-UHFFFAOYSA-N Cc1nn2c(-c3nc4cc(Cl)ccc4[nH]3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VLACXEIYQNWNQU-UHFFFAOYSA-N Cc1nn2c(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34 4.0 acid-fast +XJSQJPAVTRWUOG-UHFFFAOYSA-N Cc1nn2c(-c3nc4ccccc4[nH]3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XJSPDLDFKWIARN-UHFFFAOYSA-N Cc1nn2c(-c3nc4cc(Cl)ccc4[nH]3)c(-c3ccc(F)cc3)nc2s1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZNMYTLHTLFIFNP-UHFFFAOYSA-N Cc1nn2c(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)c(-c3ccc(F)cc3)nc2s1 chembl_34 4.0 acid-fast +ZPZDQIDNGYQSPT-UHFFFAOYSA-N Cc1nn2c(-c3nc4ccccc4[nH]3)c(-c3ccc(F)cc3)nc2s1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IXWQFIMPUCDQSP-UHFFFAOYSA-N COc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 chembl_34 5.0 acid-fast +CJYZRYPCDPJXPH-UHFFFAOYSA-N COc1ccc(-c2nc3sc(C)nn3c2-c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JVPXTVCNBYVQLQ-UHFFFAOYSA-N Cc1ccc(-c2nn3c(-c4nc5cc(Cl)ccc5[nH]4)c(-c4ccc(Cl)cc4)nc3s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JJGUZKSQSMORSG-UHFFFAOYSA-N Cc1ccc(-c2nn3c(-c4nc5cc([N+](=O)[O-])ccc5[nH]4)c(-c4ccc(Cl)cc4)nc3s2)cc1 chembl_34 5.0 acid-fast +KNQBBXKDAWFWNH-UHFFFAOYSA-N Cc1ccc(-c2nn3c(-c4nc5ccccc5[nH]4)c(-c4ccc(Cl)cc4)nc3s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XFQVNBSTLNILJL-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccc(F)cc4)nn3c2-c2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WMGMYIXXTCQYGN-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccc(F)cc4)nn3c2-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 chembl_34 5.0 acid-fast +UAMOALMDWRLITB-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccc(F)cc4)nn3c2-c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IQCWOYPORYJOIN-UHFFFAOYSA-N Fc1ccc(-c2nc3sc(-c4ccc(Cl)cc4)nn3c2-c2nc3ccccc3[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OHIZVXIVVSWTND-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccc(Cl)cc4)nn3c2-c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LUBXREGHJNSSKK-UHFFFAOYSA-N Cc1ccc(-c2nn3c(-c4nc5cc([N+](=O)[O-])ccc5[nH]4)c(-c4ccc(F)cc4)nc3s2)cc1 chembl_34 5.0 acid-fast +CJFFDLUHEUNDQZ-UHFFFAOYSA-N Cc1ccc(-c2nn3c(-c4nc5ccccc5[nH]4)c(-c4ccc(F)cc4)nc3s2)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SYHRVVPPIKMFTK-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccccc4)nn3c2-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 chembl_34 4.0 acid-fast +KOYPHBOMMMXAJJ-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccccc4Cl)nn3c2-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 chembl_34 4.0 acid-fast +WFQMZHORZKZULJ-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(-c4ccc(Cl)cc4)nn3c2-c2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZWJIXPJVXSRSFI-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(-c4ccc(Cl)cc4)nn3c2-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 chembl_34 5.0 acid-fast +QGYQOFCHOYDHIT-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(-c4ccc(Cl)cc4)nn3c2-c2nc3ccccc3[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GSQYXVADJLTBSL-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccc(C)cc4)nn3c2-c2nc3cc(Cl)ccc3[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PMMWOIIPVGTJQX-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccc(C)cc4)nn3c2-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 chembl_34 5.0 acid-fast +AHFMCGQPJVPNGE-UHFFFAOYSA-N COc1ccc(-c2nc3sc(-c4ccc(C)cc4)nn3c2-c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SBRNHGNZOJUPMZ-XHMOQMQQSA-N Clc1ccc(CO/N=C2\c3ccccc3OCC2n2cncn2)cc1Cl.O=[N+]([O-])O chembl_34 6.0 fungi +MKEIZNKRZSVGPU-WQGAEACMSA-N O=[N+]([O-])O.c1ccc(CO/N=C2/c3ccccc3OCC2n2ccnc2)cc1 chembl_34 6.0 fungi +MKEIZNKRZSVGPU-UXJRWBAGSA-N O=[N+]([O-])O.c1ccc(CO/N=C2\c3ccccc3OCC2n2ccnc2)cc1 chembl_34 6.0 fungi +CCACOCDPDNBPHI-NNNNQTNWSA-N C[C@@H]1Oc2cc(Cl)ccc2/C(=N\OCc2ccccc2)[C@H]1n1ccnc1.O=[N+]([O-])O chembl_34 6.0 fungi +LUDWSXJAFIGPIM-PYCFMQQDSA-N CC1Oc2ccccc2/C(=N/Nc2ccccc2)C1n1ccnc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +GYSJOGJFFAWATO-UHFFFAOYSA-N C=C(C)C(C)c1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(OC)c1O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UTBAEMNJRZMMST-UHFFFAOYSA-N C=C(C)C(C)c1cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(OC)cc1O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ILCMVLORKWIOOH-VIZOYTHASA-N CC(C)=CCC/C(C)=C/Cc1c(C2CC(=O)c3c(O)cc(O)cc3O2)ccc(O)c1O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UPBJEHBYZUPVDF-CXUHLZMHSA-N COc1cc(C2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(OC)c1O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NXEIYLOMDRGQAK-UHFFFAOYSA-N COc1ccc(CC2COc3c(ccc4c3OCO4)C2=O)cc1 chembl_34 4.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DKXDVPWLAFASRR-HKOYGPOVSA-N Clc1ccc(CO/N=C2\c3ccc(Cl)cc3OCC2n2cncn2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LUBDDTPUUHDPTG-NNNNQTNWSA-N C[C@@H]1Oc2ccccc2/C(=N\OCc2ccc(F)cc2)[C@H]1n1ccnc1.O=[N+]([O-])O chembl_34 6.0 fungi +IKRIJRLFAWHSEC-ZXEHCNGXSA-N CC1(C)[C@@H](O)C[C@H](O)[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34, spark 4.0 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +INUGLZFLZLKYFS-BSNSWZGJSA-N C[C@@]1(C(=O)O)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34, spark 4.0 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +GUJOUHRNNWQRES-XXQHHERQSA-N CC1OC(OC[C@]2(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)C(O)C(O)C1O chembl_34 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +WFDCDWSZFYPXBT-UHFFFAOYSA-N COc1ccc(C2CC(c3c(O)cc(C)c(Cl)c3C)=NN2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YBOFMOGGNYQEEI-UHFFFAOYSA-N Cc1cc(O)c(C2=NNC(c3cccc(O)c3)C2)c(C)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +CHKSAMVTQBAYLG-UHFFFAOYSA-N Cc1cc(O)c(C2=NNC(c3ccc(N(C)C)cc3)C2)c(C)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +JCVCXXBWBZCFGV-UHFFFAOYSA-N COc1ccc(C2CC(c3c(O)cc(C)c(Cl)c3C)=NN2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +VZKSNXNZGSBCGC-UHFFFAOYSA-N COc1cc(C2CC(c3c(O)cc(C)c(Cl)c3C)=NN2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +CATDXXOEGMZGGE-UHFFFAOYSA-N Cc1cc(O)c(C2=NOC(c3ccccc3)C2)c(C)c1Cl chembl_34 5.0 [] [] [] fungi +MIPAYXAKONVMEC-UHFFFAOYSA-N COc1ccc(C2CC(c3c(O)cc(C)c(Cl)c3C)=NO2)cc1 chembl_34 5.0 [] [] [] fungi +SQHNVZXMGIBUEV-UHFFFAOYSA-N Cc1cc(O)c(C2=NOC(c3ccc(Cl)cc3)C2)c(C)c1Cl chembl_34 5.0 [] [] [] fungi +DBPYERFQUFGJDE-UHFFFAOYSA-N Cc1cc(O)c(C2=NOC(c3ccccc3Cl)C2)c(C)c1Cl chembl_34 5.0 [] [] [] fungi +NTYISZVTKPXPEZ-UHFFFAOYSA-N COc1ccc(C2CC(c3c(O)cc(C)c(Cl)c3C)=NO2)cc1OC chembl_34 5.0 [] [] [] fungi +JDJGQJAREBNWLN-UHFFFAOYSA-N Cc1cc(O)c(C(=O)C2=NNCC2c2ccccc2)c(C)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +YNWLBBLVGXGIOZ-UHFFFAOYSA-N COc1ccccc1C1CNN=C1C(=O)c1c(O)cc(C)c(Cl)c1C chembl_34 5.0 [] ['Aromatic polyketides'] ['Polyketides'] fungi +YGOYOZTZHIXRJZ-UHFFFAOYSA-N Cc1cc(O)c(C(=O)C2=NNCC2c2ccccc2[N+](=O)[O-])c(C)c1Cl chembl_34 5.0 fungi +KOLQUHZVYNXVGL-KSFVXYTFSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](Nc5c(NCc6ccc(-c7ccccc7)cc6)c(=O)c5=O)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NWCRVKMKXVLZGY-BWCPLAGOSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](Nc5c(NCc6ccc(-c7ccccc7)cc6)c(=O)c5=O)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PWQBTUQABUVDRO-ZLPGJOTCSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)[C@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UDAOCSUJMZANJY-MOSFWWMPSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)[C@H](Nc2c(OC)c(=O)c2=O)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YRNMJXXLWBHYEX-QWQYWHACSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)NC(=O)[C@H](Nc2c(NCc3ccc(-c5ccccc5)cc3)c(=O)c2=O)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VEWIZHWTCKDIHA-MUGJEEOXSA-N COc1c(N[C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC4=O)c(=O)c1=O chembl_34 6.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XGWRWPADUMMTBR-HXRTXOSMSA-N O=C1N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C[C@H]2NC(=O)[C@H](Nc3c(NCc4ccc(-c5ccccc5)cc4)c(=O)c3=O)c3ccc(O)c(c3)Oc3cc(O)cc(c3)[C@@H]1NC2=O chembl_34 6.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FBEVWMODSYHQRE-SZWHXOGVSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@H](Nc2c(NCc3ccc(-c5ccccc5)cc3)c(=O)c2=O)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GHKZVDHOSXHWJN-UHFFFAOYSA-N OB(O)c1ccc(OCc2ccc(Cl)cc2)nc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OBPDBHJKBFXVRN-UHFFFAOYSA-N OB(O)c1ccc(OCCCCCc2ccccc2)nc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SJUOFRPNRVXKNK-UHFFFAOYSA-N OB(O)c1ccc(OCCCCc2ccccc2)nc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HOMLTWFATAHRDB-UHFFFAOYSA-N OB(O)c1ccc(SCc2ccccc2)nc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +MEFDEMMTGXVIAC-UHFFFAOYSA-N OB(O)c1ccc(OCc2ccc(Cl)c(Cl)c2)nc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZGYRGKUMFZYQEH-UHFFFAOYSA-N OB(O)c1ccc(Oc2ccc(Cl)cc2Cl)nc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZZMMNIFIJUQSLN-WHNKROOUSA-N COC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)Oc5cc3cc(c5O)Oc3ccc(cc3)[C@H]2O)NC(=O)[C@H](Nc2c(NCc3ccc(-c5ccccc5)cc3)c(=O)c2=O)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QETOGGJTGSJZPP-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2ccccc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +XKOOZTPJKXZZLX-UHFFFAOYSA-N c1ccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +YERPIWQCZCEYIT-UHFFFAOYSA-N c1ccc(C(c2ccc(OCCN3CCCCCC3)cc2)c2cccs2)cc1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RZCRCOSFBGFIMM-UHFFFAOYSA-N c1ccc(C(c2ccc(OCCN3CCOCC3)cc2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +MBOIVZVEMKDDBY-UHFFFAOYSA-N Clc1ccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cccs2)cc1 chembl_34 6.0 [] [] [] acid-fast +BLLXFKDTXZFVMD-UHFFFAOYSA-N CC(C)N(CCOc1ccc(C(c2ccc(Cl)cc2)c2cccs2)cc1)C(C)C chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +LEMUZZUYFLODAC-UHFFFAOYSA-N CN(C)CCOc1ccc(C(c2cccc(Cl)c2)c2cccs2)cc1 chembl_34 5.0 [] [] [] acid-fast +GLRRJDQGEMOEIZ-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2cccc(Cl)c2)c2cccs2)cc1 chembl_34 6.0 [] [] [] acid-fast +INHICXBMNDLEBR-UHFFFAOYSA-N Clc1cccc(C(c2ccc(OCCN3CCCC3)cc2)c2cccs2)c1 chembl_34 6.0 [] [] [] acid-fast +BXDNADUQMLIFKB-UHFFFAOYSA-N Clc1cccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cccs2)c1 chembl_34 6.0 [] [] [] acid-fast +YTCYBWVAOMOABH-UHFFFAOYSA-N CC(C)N(CCOc1ccc(C(c2cccc(Cl)c2)c2cccs2)cc1)C(C)C chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +HJNJXAFDVAWDKQ-UHFFFAOYSA-N Clc1cccc(C(c2ccc(OCCN3CCOCC3)cc2)c2cccs2)c1 chembl_34 5.0 [] [] [] acid-fast +ULVUIVOSVRTRBK-UHFFFAOYSA-N CN(C)CCOc1ccc(C(c2cccs2)c2ccccc2F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OTEIZSGVPWMQBK-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2cccs2)c2ccccc2F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KOKPYASQKKQHGN-UHFFFAOYSA-N Fc1ccccc1C(c1ccc(OCCN2CCCC2)cc1)c1cccs1 chembl_34 5.0 [] [] [] acid-fast +GYNPXXGJLNPHMV-UHFFFAOYSA-N Fc1ccccc1C(c1ccc(OCCN2CCCCC2)cc1)c1cccs1 chembl_34 6.0 [] [] [] acid-fast +XLMZZEJRSLHSRD-UHFFFAOYSA-N CC(C)N(CCOc1ccc(C(c2cccs2)c2ccccc2F)cc1)C(C)C chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +POYNBMMZOZPEPP-UHFFFAOYSA-N Fc1ccccc1C(c1ccc(OCCN2CCOCC2)cc1)c1cccs1 chembl_34 5.0 [] [] [] acid-fast +HAMAMYKYBNIHCF-UHFFFAOYSA-N CN(C)CCOc1ccc(C(c2cccc(F)c2)c2cccs2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CTWCDHYWOQRXCZ-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2cccc(F)c2)c2cccs2)cc1 chembl_34 6.0 [] [] [] acid-fast +LZNFRGQFWAMMKG-UHFFFAOYSA-N Fc1cccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cccs2)c1 chembl_34 5.0 [] [] [] acid-fast +OCOBTQCCDOWYJA-UHFFFAOYSA-N CSc1ccc(C(c2ccc(OCCN(C(C)C)C(C)C)cc2)c2cccs2)cc1 chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +OUCFXCXFMANNCG-UHFFFAOYSA-N CSc1ccccc1C(c1ccc(OCCN(C)C)cc1)c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HDCDKXZVUHERQM-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2cccs2)c2ccccc2SC)cc1 chembl_34 5.0 [] [] [] acid-fast +KKRZOWNOXDKMQW-UHFFFAOYSA-N COc1ccccc1C(c1ccc(OCCN(C)C)cc1)c1cccs1 chembl_34 5.0 [] [] [] acid-fast +MPRXOSLAYWPSGU-UHFFFAOYSA-N CCN(CC)CCOc1ccc(C(c2cccs2)c2ccccc2OC)cc1 chembl_34 5.0 [] [] [] acid-fast +RNKIDRPHPOKQRP-UHFFFAOYSA-N COc1ccccc1C(c1ccc(OCCN2CCCC2)cc1)c1cccs1 chembl_34 5.0 [] [] [] acid-fast +WKKOVQLWCSPBHD-UHFFFAOYSA-N COc1ccccc1C(c1ccc(OCCN2CCCCC2)cc1)c1cccs1 chembl_34 6.0 [] [] [] acid-fast +UOTTXQLAHNDXHQ-UHFFFAOYSA-N COc1ccccc1C(c1ccc(OCCN2CCCCCC2)cc1)c1cccs1 chembl_34 6.0 [] [] [] acid-fast +SCEMCYUKNFYCHB-UHFFFAOYSA-N COc1ccccc1C(c1ccc(OCCN(C(C)C)C(C)C)cc1)c1cccs1 chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +IVONOGCXVQCVJG-UHFFFAOYSA-N COc1ccccc1C(c1ccc(OCCN2CCOCC2)cc1)c1cccs1 chembl_34 5.0 [] [] [] acid-fast +QZSRXKJKQFXTBL-UHFFFAOYSA-N COc1ccc(C(c2ccc(OCCN(C(C)C)C(C)C)cc2)c2cccs2)cc1 chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +NDBMPHMMZDUJDN-VULFUBBASA-N Brc1ccc(-c2nc3sc(-c4ccc(I)cc4)nn3c2/C=N/C2CCCCC2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RNAWMFMVGDHCOU-FOKLQQMPSA-N Brc1ccc(-c2nc3sc(-c4ccc(I)cc4)nn3c2/C=N/C2CC2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GCVMPPQAEVJZGC-FSJBWODESA-N COc1ccc(-c2nn3c(/C=N/C4CC4)c(-c4ccc(Br)cc4)nc3s2)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +LRWPKNOHVFISJU-VULFUBBASA-N Clc1ccc(-c2nn3c(/C=N/C4CCCCC4)c(-c4ccc(Br)cc4)nc3s2)cc1 chembl_34 4.0 4.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FLNBUPMTZGLIFH-FOKLQQMPSA-N Clc1ccc(-c2nn3c(/C=N/C4CC4)c(-c4ccc(Br)cc4)nc3s2)cc1 chembl_34 4.0 4.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VRIOCNWAKARXFT-WSDLNYQXSA-N Brc1ccc(-c2nc3sc(-c4ccccc4)nn3c2/C=N/C2CC2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BLVRJGWSYMPVMH-VULFUBBASA-N Clc1ccccc1-c1nn2c(/C=N/C3CCCCC3)c(-c3ccc(Br)cc3)nc2s1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +RFWMPPRXMRMYJH-FOKLQQMPSA-N Clc1ccccc1-c1nn2c(/C=N/C3CC3)c(-c3ccc(Br)cc3)nc2s1 chembl_34 4.0 4.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RDMSYRBYMPDDBQ-VULFUBBASA-N Brc1ccc(-c2nc3sc(-c4ccccc4Br)nn3c2/C=N/C2CCCCC2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WDRODTIZOGGJBU-FOKLQQMPSA-N Brc1ccc(-c2nc3sc(-c4ccccc4Br)nn3c2/C=N/C2CC2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NCSNHQDPASMTBI-OUKQBFOZSA-N COc1ccc(-c2nn3c(/C=C/C(=O)c4cccs4)c(-c4ccc(Br)cc4)nc3s2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PRVGUSXWPKWKCW-FOCLMDBBSA-N COc1ccc(-c2nn3c(/C=C/C(=O)c4ccc(C)cc4)c(-c4ccc(Br)cc4)nc3s2)cc1 chembl_34 4.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JUQNREYBEIWHQT-FOCLMDBBSA-N COc1ccc(-c2nn3c(/C=C/C(=O)c4ccccc4)c(-c4ccc(Br)cc4)nc3s2)cc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UFPTYUCBNNFPCC-VAWYXSNFSA-N O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccc(Cl)cc3)nn12)c1cccs1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GLQWPSHDZXSFSF-CCEZHUSRSA-N Cc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sc(-c4ccc(Cl)cc4)nn23)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DCOGOQPRFJCSKV-OUKQBFOZSA-N O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3)nn12)c1cccs1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DANSDEKPHCITKF-FOCLMDBBSA-N Cc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sc(-c4ccccc4)nn23)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BUIWSNLIASMJCX-VAWYXSNFSA-N O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Cl)nn12)c1cccs1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BRGHZRBIWZIKFI-CCEZHUSRSA-N Cc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sc(-c4ccccc4Cl)nn23)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LULVORHYEXMQSE-CCEZHUSRSA-N Cc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sc(-c4ccccc4Br)nn23)cc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NMJCLXMPAFHDKB-CCEZHUSRSA-N O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Br)nn12)c1ccccc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NXEKVFTZSMIISP-UHFFFAOYSA-N COc1ccc(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)cc1OC chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +PUZKSNVXZRCMCY-VAWYXSNFSA-N O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Br)nn12)c1cccs1 chembl_34 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PUCCCLYFZAFAQH-CCEZHUSRSA-N O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3Cl)nn12)c1ccccc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KDRICDPHJRKTNH-FOCLMDBBSA-N O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccccc3)nn12)c1ccccc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AHTQHNLDXHEYSE-CCEZHUSRSA-N O=C(/C=C/c1c(-c2ccc(Br)cc2)nc2sc(-c3ccc(Cl)cc3)nn12)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IRQIQXSHMCRQAF-QPJJXVBHSA-N Cc1nccn1-c1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)c1 chembl_34, spark 4.0 4.0 gram-positive +WDUJPQLHTNBZKT-GQCTYLIASA-N CCCNC(=O)/C=C/c1ccc(Cl)cc1Cl chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BLVXSVPMZBLJMX-GQCTYLIASA-N CC(C)NC(=O)/C=C/c1ccc(Cl)cc1Cl chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LJTVGZCROWSDDO-VQHVLOKHSA-N CCCCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +DLDOPPUZJCILPO-ZZXKWVIFSA-N O=C(/C=C/c1ccc(F)cc1)N1CCOCC1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XCNZNTZOVMRCKI-UKTHLTGXSA-N O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 chembl_34, spark 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZJYLLQMPLOLBFS-CSKARUKUSA-N CCN(CC)C(=O)/C=C/c1ccc(OC)c(OC)c1 chembl_34, spark 4.0 4.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +AVHBHSSFLFWJCY-CMDGGOBGSA-N CCN(CC)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +FACQYSYWUYJQCQ-SNAWJCMRSA-N COc1cc(/C=C/C(=O)N2CCOCC2)cc(OC)c1OC chembl_34, spark 4.0 4.0 [] [] [] gram-positive +URKHCWYVHZRGEP-ZHACJKMWSA-N Cc1nc2ccccc2n1C(=O)/C=C/c1ccccc1Cl chembl_34, spark 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DHFSKPVBJQNZME-VAWYXSNFSA-N COc1ccccc1/C=C/C(=O)n1c(C)nc2ccccc21 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids', 'Phenylpropanoids (C6-C3)'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +OSSNXTQEGRWITM-PKNBQFBNSA-N COc1ccc(/C=C/C(=O)n2c(C)nc3ccccc32)cc1OC chembl_34, spark 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +WEMJCDDYUBVWRB-KPKJPENVSA-N COc1ccc(NC(=O)/C=C/c2ccccc2)cc1 chembl_34, spark 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +NPSAXMWQGVJWOG-RMKNXTFCSA-N COc1ccc(/C=C/C(=O)Nc2cccnc2)cc1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SPBNQJPWGMBPPP-GQCTYLIASA-N COc1ccc(/C=C/C(=O)N2CCOCC2)cc1OC chembl_34, spark 4.0 4.0 [] [] [] gram-positive +XBCZZPJXWPPNHW-SOFGYWHQSA-N COc1ccc(/C=C/C(=O)N(C)C)cc1OC chembl_34, spark 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +HVDIPUNIYZGAKE-VOTSOKGWSA-N COc1cc(/C=C/C(=O)N(C)C)cc(OC)c1OC chembl_34, spark 4.0 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +BYUHKLVNGLCLOY-NTCAYCPXSA-N O=C(/C=C/c1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 chembl_34, spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PBZBYLDOQWXPFS-VAWYXSNFSA-N Cc1nc2ccccc2n1C(=O)/C=C/c1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +WHSHQWHQBAJXRD-DHZHZOJOSA-N Cc1nc2ccccc2n1C(=O)/C=C/c1ccc(F)cc1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +HPEMLHVZNKBFDR-DHZHZOJOSA-N Cc1nc2ccccc2n1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 chembl_34, spark 4.0 4.0 gram-positive +BZFAIUOGRDJUBK-DHZHZOJOSA-N Cc1nc2ccccc2n1C(=O)/C=C/c1ccc(Cl)cc1 chembl_34, spark 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SYVRJROLFGCYIA-VQHVLOKHSA-N Cc1nc2ccccc2n1C(=O)/C=C/c1ccc(Cl)cc1Cl chembl_34, spark 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UNCKSCKUMNOIOD-MDZDMXLPSA-N COc1cc(/C=C/C(=O)n2c(C)nc3ccccc32)cc(OC)c1OC chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BYHKKCOENBVIFQ-DTQAZKPQSA-N COc1ccccc1/C=C/C(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NKUKGTKRRRAUQC-SOFGYWHQSA-N CCN(CC)C(=O)/C=C/c1ccc(Cl)cc1Cl chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WLGVXUXMTFTTDD-UHFFFAOYSA-N COc1ccc(CCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1OC chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +DLDIQLKUMZHCHX-UHFFFAOYSA-N COC(=O)c1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +LZLUJVLYFBNJGY-UHFFFAOYSA-N OCc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +XXEDIWDRYDMPNX-UHFFFAOYSA-N O=C(O)C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccccc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +RSZBCKJLQVSFKT-RHCAYAJFSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O chembl_34 7.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +KBOGUFFJCBPJEH-SQGSUPJISA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O chembl_34, spark 6.0 4.0 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +BMSCZCBEBYCRCA-UHFFFAOYSA-N COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1Cl chembl_34 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JIQBBLTUYJYCFO-UHFFFAOYSA-N N#Cc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.75 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JFWFOFVSNIMPLO-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(Cl)cnc56)(CC3)OC4)nc2N1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +UJYQLTKLVRBKCM-UHFFFAOYSA-N CN(C)c1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CTNBGVIPBVIIHQ-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RDBDMDKGHUCBKR-UHFFFAOYSA-N Cc1cc(S(C)(=O)=O)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OKSOTUSSUOYWLI-UHFFFAOYSA-N COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2cc1C(F)(F)F chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MKFWEWICMXUHOD-UHFFFAOYSA-N COc1ccc2nc(N3CCN(C)CC3)c(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 4.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NLUPTHUBWWMQAE-UHFFFAOYSA-N COc1ccc2nc(N3CCNCC3)c(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZMIGRXTWZPPDK-UHFFFAOYSA-N CCOc1cc(C)c2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZBAGPAIAXPURHB-UHFFFAOYSA-N COc1cc(C)c2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 7.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XCSMKROOVVFXNT-UHFFFAOYSA-N COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc2cc1F chembl_34 7.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RPDKYTLXISFZSC-UHFFFAOYSA-N COc1cc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SYDUIJUAQHELKJ-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(N7CCS(=O)(=O)CC7)nc56)(CC3)OC4)nc2N1 chembl_34, spark 5.75 6.0 [] [] ['Alkaloids'] gram-negative +DLRCXWPQWVOEOS-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(N7CCOCC7)nc56)(CC3)OC4)nc2N1 chembl_34, spark 5.75 5.5 [] [] ['Alkaloids'] gram-positive +HYGNCGIVYDCLDT-UHFFFAOYSA-N CN(C)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.75 5.75 [] [] ['Alkaloids'] gram-positive +JEVFHPJPDIVJFF-UHFFFAOYSA-N Nc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.75 5.5 [] [] ['Alkaloids'] gram-positive +ILFLTPHJLYDKRC-UHFFFAOYSA-N N#Cc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.75 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HEPXUQJKKPZPPU-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(C(=O)O)nc56)(CC3)OC4)nc2N1 chembl_34, spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GUTOCTQLMMUUBN-UHFFFAOYSA-N COC(=O)c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HMKRKNIGUHIIBQ-UHFFFAOYSA-N Cc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RXTPXDFPFGCINK-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6cccnc56)(CC3)OC4)nc2N1 chembl_34, spark 5.75 5.5 [] [] ['Alkaloids'] gram-positive +MBHXCYHYWQPDMS-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(O)nc56)(CC3)OC4)nc2N1 chembl_34, spark 5.5 5.25 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IJHGKXUQHWKCCE-UHFFFAOYSA-N COc1ccc2ncc(O)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +JHEPPJMJLFAYSQ-UHFFFAOYSA-N COc1ccc2ncc(OC)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WCYXNADXJFLPLU-UHFFFAOYSA-N COc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.75 6.0 gram-positive +VGLLCLTVTFPDBG-UHFFFAOYSA-N COc1ccc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KORWOFIKLKGGQH-UHFFFAOYSA-N COc1ccc2ncc(Cl)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.75 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BCOYDHFZZXSZFA-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.5 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YKQPAFKXPJPWPS-UHFFFAOYSA-N COc1ccc2ncc(C#N)c(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 7.0 5.0 gram-positive +LXYNMZQDPFEWFU-UHFFFAOYSA-N CCOC(=O)c1c(OC)cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PBBOZWAACFELNZ-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(F)cnc56)(CC3)OC4)nc2N1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +KYYFTAYPKMYUQW-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(Cl)cnc56)(CC3)OC4)nc2N1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FSDVIKPFFCMUOP-UHFFFAOYSA-N COc1cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2c1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DUYSYYLKFVSLPK-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5ccnc6cc(C(F)(F)F)cnc56)(CC3)OC4)nc2N1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KLQSQCOFPGFUBN-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5ccnc6ccc(C(F)(F)F)nc56)(CC3)OC4)nc2N1 chembl_34 5.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VDRAVYVWNMRWRJ-UHFFFAOYSA-N CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ZJDAPEQJSXHCSQ-UHFFFAOYSA-N CN(C)c1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C(F)(F)F chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PTFLGBBOPKLEKM-UHFFFAOYSA-N Cc1cc(S(C)(=O)=O)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +DRSVXWHVRMRVHN-UHFFFAOYSA-N Cc1cc(C#N)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc12 chembl_34 5.5 5.0 gram-positive +YUGWXMFOVWSSAF-UHFFFAOYSA-N COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1C(=O)O chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BFVYILGFEODFHY-UHFFFAOYSA-N COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1C#N chembl_34 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NGNXHJDLPHMLFY-UHFFFAOYSA-N Cc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VXWNCQDVTWJQBA-UHFFFAOYSA-N COc1cc(CCC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)c2nc(OC)ccc2n1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UTLHZBPHIKAJMV-UHFFFAOYSA-N COc1cc(OC)c2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +GRSZSNHZRCZJJC-UHFFFAOYSA-N COc1cc(C)c2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JJAVZBMRFRBWDW-UHFFFAOYSA-N COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1C#N chembl_34 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NACWNTSDETVYGS-UHFFFAOYSA-N COc1nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc2cc1F chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +OKIMEEMHLQZYPS-UHFFFAOYSA-N COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FITQUUUWEHCOJD-UHFFFAOYSA-N COc1ccc2ncc(S(C)(=O)=O)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HUZAEGYWJGCUSP-UHFFFAOYSA-N COc1ccc2ncc(C(N)=O)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VNEPIIATPXNUDN-UHFFFAOYSA-N COc1ccc2ncc(CO)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +IKISNSVFZOIION-UHFFFAOYSA-N COc1ccc2ncc(C)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MMZVWGMAPKFAAI-UHFFFAOYSA-N COc1ccc2ncc(C(F)F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QRJUHNJTEGVWCR-UHFFFAOYSA-N COc1ccc2ncc(C(F)(F)F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SEJBFXIKYPRBLV-XUFYULBLSA-N CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C3(CC=C(C)C)C[C@]1(C)[C@]2(O)/C(=C(/O)c1ccccc1)C3=O chembl_34 5.0 5.0 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +DWXZAOPXBPXHQB-NCOLDTQESA-N CC(C)=CC[C@]12C[C@H]3C[C@@H](C(C)(C)OO)OO[C@]3(C)C[C@](CC=C(C)C)(C1=O)C(O)=C(C(=O)c1ccccc1)C2=O chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +KNDULHOSEJDEEI-MSKUYSOUSA-N CC(C)=CCC/C(C)=C/CC1(C/C=C(\C)CCC=C(C)C)C(=O)C(O)=Cc2oc3cc(O)cc(O)c3c(=O)c21 chembl_34 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +KNDULHOSEJDEEI-BQGZOASHSA-N CC(C)=CCC/C(C)=C\CC1(C/C=C(\C)CCC=C(C)C)C(=O)C(O)=Cc2oc3cc(O)cc(O)c3c(=O)c21 chembl_34 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +BOWMLGYDVCBFQT-UHFFFAOYSA-N COc1cc2c(=O)c3c(O)c4c(cc3oc2cc1O)OC(C)(CCC=C(C)C)C=C4 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +HSTJDOHTQKQSCH-UHFFFAOYSA-N CC(C)=CCCC1(C)CCc2c(c(O)cc3oc4cc5c(c(O)c4c(=O)c23)C=CC(C)(C)O5)O1 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +MUSWPRFAQWBVJW-UHFFFAOYSA-N COc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1O)C=CC(C)(C)O4 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +VEGUCVDYIMCIAZ-RIYZIHGNSA-N COc1cc2c(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c(O)cc3oc2cc1O chembl_34, spark 4.5 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +LERNWSHUQATAEP-UHFFFAOYSA-N COc1cc2oc3cc(O)c4c(c3c(=O)c2c(O)c1CC=C(C)C)CCC(C)(C)O4 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +FZFFGBOPCQADGY-VCHYOVAHSA-N CC(C)=CCC/C(C)=C/CC1(CC=C(C)C)C(=O)C(O)=Cc2oc3cc(O)cc(O)c3c(=O)c21 chembl_34 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +FZFFGBOPCQADGY-ZDLGFXPLSA-N CC(C)=CCC/C(C)=C\CC1(CC=C(C)C)C(=O)C(O)=Cc2oc3cc(O)cc(O)c3c(=O)c21 chembl_34 6.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +HQWHKELJHUFLGD-UHFFFAOYSA-N COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 chembl_34 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +XMZHFNRJGBRHGV-UHFFFAOYSA-N COc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +XDMFZDJOFFBFDK-LICLKQGHSA-N COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C)C=CC(C)(C)O4 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +CYZRCBIQIBAFCQ-UHFFFAOYSA-N COc1c(O)c(CC=C(C)C)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +SDRFUMALSDZIDC-UHFFFAOYSA-N COc1cc2oc3cc(O)c4c(c3c(=O)c2c(O)c1CC=C(C)C)C=CC(C)(C)O4 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +YRKKJHJIWCRNCW-UHFFFAOYSA-N COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34, spark 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +WDOPYKHYPKRXRJ-UHFFFAOYSA-N COc1cc2oc3cc(OC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1O chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +JLTSTSRANGPLOQ-RIYZIHGNSA-N COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C chembl_34 6.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +FCIKYGUVHWZSJV-UHFFFAOYSA-N COc1cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +HFPYPJJQOQNEPG-FMIVXFBMSA-N COc1ccc(/C=C/C(=O)n2c(C)nc3ccccc32)cc1 chembl_34, spark 4.0 4.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +FXOCIKJTOXGQMY-DUXPYHPUSA-N O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCOCC1 chembl_34, spark 4.0 4.0 [] [] [] gram-positive +RKKWZADCZLYXNH-FNORWQNLSA-N CCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl chembl_34, spark 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +STTKZNNOLGHFQQ-YCRREMRBSA-N COc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 chembl_34, spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QMCOAWCVHGLRKU-BTRIQUHBSA-N C=C(C(/C=C/C(C)(O)COC(C)=O)OC(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +VTYAVRSWNWGQOP-HGNCOORGSA-N C=C(C(=O)/C=C/C(C)(O)COC(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +UXICUUKBZBBBOI-VBWCVHTESA-N C=C(C(O)/C=C/C(C)(O)COC(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 3.5 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +MPJVSDYXVAGFHX-DAFBPHBRSA-N C=C(C(/C=C/C(C)(O)COC(C)=O)OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +JSPRVNRJZLYISA-CPPSQWIQSA-N C=C(C(O)/C=C/C(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 ['Aromadendrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +RYIOLACVMKFLFK-RZHBRNOMSA-N C=C(C(=O)/C=C/C(C)=O)[C@@H]1CC(=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 ['Pseudoguaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +UKLXBKNTSRRSJH-NBPNWECOSA-N C=C(C(O)/C=C/C(C)(O)CO)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +LUPDHBLMFRBDDB-GAQFUSPISA-N C=C(CC(C=C(C)C)OC(C)=O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 3.5 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +UNFATVMRCUCOCE-ZNIAXHAMSA-N C=C(C/C=C/C(C)(C)O)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +APELMYBILSZXIR-GYVXRYSJSA-N C=C(C[C@@H](O)C=C(C)C)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +QSNAFFCUYRHQQD-LNYZBJOMSA-N C=C(CC(=O)C=C(C)C)[C@@H]1CC(=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 3.5 4.0 ['Pseudoguaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +ROJXIFULGRJUGQ-CDNIQBMISA-N C=C(C)C(O)CCC(=C)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZEEQHLSDIXVRQY-AWSVRUDUSA-N C=C(C/C=C/C(C)(C)O)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 3.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +XJSUFPRPSVYSPS-UUNGEATQSA-N C=C(CC(C=C(C)C)OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 3.0 3.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BAUKOQHCLSHMHU-DEPXPASLSA-N C=C(C(O)/C=C/C(C)(O)COC(C)=O)[C@@H]1CC(=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +JCQGTHRADAERGG-DBSUSPTMSA-N C=C(C(=O)/C=C/C(C)(O)COC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 ['Taxane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GIKBNXQPMSWPBK-BTRIQUHBSA-N C=C(C(O)/C=C/C(C)(O)COC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 chembl_34 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +BOSDWBOVTNNYRY-STEQJIOHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ncc4c(n3)OCCO4)(CC1)CO2 chembl_34, spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +ZWGPKBUFEJFNDK-STEQJIOHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(nn3)OCCO4)(CC1)CO2 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +MQFLSQIKSALKQI-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)OCCO4)(CC1)CO2 chembl_34, spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BARSDRQMSGDHMO-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)S(=O)(=O)CCO4)(CC1)CO2 chembl_34, spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XJZUXVITCPZPSL-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCS4(=O)=O)(CC1)CO2 chembl_34, spark 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LNPIRHZFEVVLMC-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)SCCO4)(CC1)CO2 chembl_34, spark 6.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HZURWPKXQPDWGO-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCS4)(CC1)CO2 chembl_34, spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FEIPQXODOSNTCX-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ncc4c(c3Cl)OCCO4)(CC1)CO2 chembl_34, spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KGEFQILOVGDHLC-RCSZBHJWSA-N N#Cc1c(CNC23CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC2)OC3)ncc2c1OCCO2 chembl_34, spark 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ANNCJARORUUTDG-WOTISWJISA-N CC1COc2cnc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2O1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JFVOIXFTEPJFSS-WOTISWJISA-N CC1COc2cc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)ncc2O1 chembl_34, spark 5.0 4.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OBMXDYDAMJQUBR-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCO4)(CC1)CO2 chembl_34, spark 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GMOXKKYSJTYSES-WNMGUVTHSA-N O=C1COc2ccc(C(=O)NC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34, spark 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZPBHSQGTZVLBCF-RCSZBHJWSA-N O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2N1 chembl_34, spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DEFKYEGQWFDOHF-STEQJIOHSA-N O=C1COc2cnc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +HIQCZVJSFRPFDU-WNMGUVTHSA-N O=C1COc2cnc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)cc2N1 chembl_34, spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FWPQNGRHJAYFEG-PJUZOBRJSA-N O=C1COc2cc(OC(=O)c3ccccc3)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34, spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YPWWBVVYWUQFRG-WNMGUVTHSA-N O=C1COc2cc(O)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34, spark 5.5 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +POQQHXXAMFTJOR-WNMGUVTHSA-N Nc1cc2c(nc1CNC13CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC1)OC3)NC(=O)CO2 chembl_34, spark 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AYNCIMIRTSWSCP-LADMEODRSA-N CCc1cc2c(nc1CNC13CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC1)OC3)NC(=O)CO2 chembl_34, spark 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZAGJQGKEGYXFQH-RCSZBHJWSA-N Cc1cc2c(nc1CNC13CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC1)OC3)NC(=O)CO2 chembl_34, spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YHAZSVKXAXRPMF-WNMGUVTHSA-N O=C1COc2cc(Cl)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34, spark 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CRVMBWWDFXVBAI-WNMGUVTHSA-N O=C1COc2cc(F)c(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34, spark 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QGRGRROYOJRBER-WNMGUVTHSA-N O=C1CSc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PVUVONWBTUDYHP-LADMEODRSA-N O=c1[nH]c2c(F)ccc(F)c2cc1CNC12CCC(C[C@]3(O)Cn4c(=O)ccc5ncc(F)c3c54)(CC1)OC2 chembl_34, spark 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HOJUWSMCHWSSED-PPUMFKDSSA-N Cn1c(=O)c(CNC23CCC(C[C@]4(O)Cn5c(=O)ccc6ncc(F)c4c65)(CC2)OC3)cc2ccccc21 chembl_34, spark 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZYRYSAHFCAPIRH-LADMEODRSA-N COc1ccc2nc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)c(F)cc2n1 chembl_34, spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VBLDJTJREOWILW-WNMGUVTHSA-N O=c1cnc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2[nH]1 chembl_34, spark 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PSIHAZTYJRELBU-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc(-c4cccs4)on3)(CC1)CO2 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HTSXYIBMQDGMEL-STEQJIOHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCOc3cc(F)ccc3F)(CC1)CO2 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +LTRZIPYIMQJYKN-RCSZBHJWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCCCc3cc(F)ccc3F)(CC1)CO2 chembl_34, spark 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XZTCHRACVNJTBK-RKWRKANPSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccn3)(CC1)CO2 chembl_34, spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +QLRFLWDQCDHLIV-SULHFSKZSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccccc3)(CC1)CO2 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +ITUYQNSGGILQKB-YQSCFIOISA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C(F)=C/c3cc(F)ccc3F)(CC1)CO2 chembl_34, spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ITUYQNSGGILQKB-PAPKUOGWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C(F)=C\c3cc(F)ccc3F)(CC1)CO2 chembl_34, spark 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KCRDZPPFPXZVHR-ZKSLLMIYSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3ccc(F)cc3)(CC1)CO2 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WYBCWMVEOVQOEU-ZKSLLMIYSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3cc(F)ccc3F)(CC1)CO2 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XMAPWOFXGAUILR-QZSWPAETSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NC/C=C/c3c(F)cccc3F)(CC1)CO2 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WQPZZQPMIRKRES-RCSZBHJWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCCC4)(CC1)CO2 chembl_34, spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TWCHXZZYURJWPC-STEQJIOHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cn3)OCS4)(CC1)CO2 chembl_34, spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IJXQAKUVHZQLLN-STEQJIOHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OC(F)(F)O4)(CC1)CO2 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +WXMCXUHLEPLDMU-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OCO4)(CC1)CO2 chembl_34, spark 5.5 4.25 [] [] ['Alkaloids'] gram-positive +GGCURDKWNJTQOD-LADMEODRSA-N CN1CCN(C)c2nc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)ccc21 chembl_34, spark 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XIWQSRAYXJVHNK-RCSZBHJWSA-N CN1CCOc2nc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)ccc21 chembl_34, spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZHIKTHSEKCXFA-RCSZBHJWSA-N CN1CCOc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc21 chembl_34, spark 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AXSUKQYWLBAKTH-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCN4)(CC1)CO2 chembl_34, spark 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PIDLALCLCYNTKX-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)OCCN4)(CC1)CO2 chembl_34, spark 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GVFIIRJDONZERI-WNMGUVTHSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(n3)NCCO4)(CC1)CO2 chembl_34, spark 5.5 4.25 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NRYIJYCROVNGBI-RCSZBHJWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc(Cl)c4c(c3Cl)OCCO4)(CC1)CO2 chembl_34, spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JBNYOYNYGNDXAC-RCSZBHJWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(c(Cl)c3Cl)OCCO4)(CC1)CO2 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JIYYTYAJDBFNPB-RCSZBHJWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3c(Cl)cc4c(c3Cl)OCCO4)(CC1)CO2 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +POUMCORFTFFNKU-RCSZBHJWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3Cl)OCCO4)(CC1)CO2 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +VWMYFTURQNFNQO-RCSZBHJWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cc3Cl)OCCO4)(CC1)CO2 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +WZPHABLDFJPQRP-RCSZBHJWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3cc4c(cc3F)OCCO4)(CC1)CO2 chembl_34, spark 6.0 4.25 [] [] ['Alkaloids'] gram-positive +YSMDMJDGMZSASZ-RCSZBHJWSA-N O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC(NCc3ccc4c(c3)OCCO4)(CC1)CO2 chembl_34, spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +MKBWMGGTGCJBGL-RIXXSQQNSA-M CC(=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)C(C)(C)[C@@H]1CC3.[Na+] chembl_34 6.0 6.0 gram-positive +NHHVYNINGJFUEX-UHFFFAOYSA-N O=C(On1c(-c2cccc(F)c2)nc2ccccc2c1=O)c1cccc(F)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FYLBESVKFOOWKY-UHFFFAOYSA-N O=C(On1c(-c2cccc(F)c2)nc2ccccc2c1=O)c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QLOQWBCCVKMHER-UHFFFAOYSA-N COc1cccc(C(=O)On2c(-c3cccc(F)c3)nc3ccccc3c2=O)c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YOVZOJVJGAXJOP-UHFFFAOYSA-N O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 acid-fast +JLDZOBLLMYCZKZ-UHFFFAOYSA-N O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1cccc(Cl)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QTRMWNQXAFYTPO-UHFFFAOYSA-N COc1cccc(-c2nc3ccccc3c(=O)n2OC(=O)c2cccc([N+](=O)[O-])c2)c1 chembl_34 5.0 acid-fast +WARQSMUOLINUIZ-UHFFFAOYSA-N COc1cccc(-c2nc3ccccc3c(=O)n2OC(=O)c2cccc(C(F)(F)F)c2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ULSWBNKDTMSHNY-UHFFFAOYSA-N COc1cc(-c2ccncc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1 chembl_34 7.0 gram-positive +JQPNVLABZWBWEL-UHFFFAOYSA-N COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(N2CCOCC2)c1 chembl_34 6.0 gram-positive +GVEYXGXQOWEQFF-UHFFFAOYSA-N COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(N2CCNCC2)c1 chembl_34 4.0 gram-positive +CZCHMGRCEXJPTP-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccncc2)ccc1OC chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +ICDCJXUIMDWCFI-RKFKHAPCSA-N C=CC(C)(C)c1[nH]c2ccc(C[C@@H](O)C(C)(C)O)cc2c1/C=C1\NC(=O)[C@H](C)NC1=O chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QZUCTUIUIAGUSQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2ccc(Cl)cc21 chembl_34 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NPLSGIXDWVETBM-TYRQAPOMSA-N COc1cc(O)cc2c1C(=O)OC(CC(C)O)CC(O)C/C=C/C(O)CC(O)CC(O)C/C(C)=C/C=C/C=C/C=C/C=C/c1cc(O)cc(OC)c1C(=O)OC(CC(C)O)CC(O)C/C=C/C(O)CC(O)CC(O)C/C(C)=C/C=C/C=C/C=C/C=C/2 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XSMRXZCLEOLMSC-LJAQVGFWSA-N Cc1cc(O)cc(Oc2cc(C)cc(OCc3ccc([C@@](C)(O)CCCC(C)C)c(O)c3)c2)c1 chembl_34 6.0 5.0 5.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides', 'Terpenoids'] gram-positive +KNIRNRYVMBOJSZ-KYJUHHDHSA-N CC(C)CCC[C@](C)(O)c1ccc(COC(=O)c2ccc([C@@](C)(O)CCCC(C)C)c(O)c2)cc1O chembl_34 4.5 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +CUDGWHYJFVSILF-CVRLYYSRSA-N CC(C)C(O)CC[C@](C)(O)c1ccc(C(=O)O)cc1O chembl_34 4.0 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +HNFTTYIOFJPHQE-GFCCVEGCSA-N Cc1ccc([C@@]2(C)CCC(=O)O2)c(O)c1 chembl_34 4.0 4.5 4.0 [] [] [] gram-negative +CAIMRPJZHYUPRG-DNTJNYDQSA-N C/C(=C\CCC(C)C)c1ccc(Cc2c(C)cc(Oc3cc(C)cc(O)c3)cc2O)cc1O chembl_34 5.0 4.0 4.0 ['Fungal DPEs', 'Simple aromatic polyketides'] ['Aromatic polyketides', 'Diphenyl ethers (DPEs)'] ['Polyketides'] gram-positive +ISHXRANDGDVGJS-BONVTDFDSA-N C[C@H](CO)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O chembl_34 6.0 6.0 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +VZXPWVDKXCYHSI-HNNXBMFYSA-N CC(C)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O chembl_34 4.0 4.5 5.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +YCUWMGPYKGLQQF-HNNXBMFYSA-N CC(C)(O)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O chembl_34 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +CUAGAFVIRMPUAL-HNNXBMFYSA-N C=C(C)CCC[C@](C)(O)c1ccc(C(=O)O)cc1O chembl_34 4.0 4.5 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +ADTCKTBSGPXMDB-UHFFFAOYSA-N C=C(CCCC(C)C)c1ccc(C(=O)O)cc1O chembl_34 4.0 4.5 6.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +JTPHTXBUEPWYFR-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NXCAYLWSVKDJBY-UHFFFAOYSA-N CCSc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +TYRANVHZSNAKAO-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(OC(C)C)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +VEHUXJPPADRQAF-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(C(C)C)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BPEWRPVQVOMDAF-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccc(C#N)cc3)nc2N1 chembl_34 5.0 gram-positive +KYZAQXCNSDVSQB-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccc([N+](=O)[O-])cc3)nc2N1 chembl_34 5.0 gram-positive +SBMWIKCMJYVIFJ-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccc(SC(F)(F)F)cc3)nc2N1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +VBLYEZNNZLXUSJ-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccncc3)nc2N1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WTTBPUHEBXVBKO-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(Cl)cc2)n2nc(C(=O)OC(C)C)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NYSKJKMWWRXGBE-UHFFFAOYSA-N COc1cc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YTIVXUIZAXVRCV-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccc2)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GGESSTPXSOWQAI-UHFFFAOYSA-N CNC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(N(C)C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DZHHKJWNHWVSPM-UHFFFAOYSA-N COc1ncccc1C1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3)nn21 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GZKHLCKUGQIDQH-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ncc[nH]2)n2nc(SCc3ccccc3)nc2N1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +GIMDBJNVMNLJFC-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2cccc(OC(F)(F)F)c2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WOEHBGXNMWVBKR-UHFFFAOYSA-N CCc1cccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZSJMEPCYGWNFCS-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2cccc(C(C)C)c2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MWQHAYZAFJEDMZ-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2cccc(C(F)(F)F)c2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AMKAFAVFUWAOLI-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 4.0 gram-positive +PWITVZHQRLVBMC-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(C#N)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 gram-positive +WCZXGDWADJPYQD-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(F)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XENIVFDNQLNPIO-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(C(F)(F)F)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MKLHCSCEWOTUQC-UHFFFAOYSA-N CC(=O)Nc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +GTCQMKNUFLASED-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(N3CCCC3)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HAVMUSQKRLCBME-UHFFFAOYSA-N CCN(CC)c1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LMBLCFHSOBGPPW-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(OC(F)(F)F)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GYPHSPREGWVNTK-UHFFFAOYSA-N CC1=C(C(N)=O)C(c2ccc(CC(C)C)cc2)n2nc(SCc3ccccc3)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UMZSRCWQPPZAIH-UHFFFAOYSA-N CCc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CPTIHYXEKGLXRV-BPXWMNIUSA-N CC[C@H]1CCCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1 chembl_34 6.0 ['Pentacyclic guanidine alkaloids', 'Polyamines'] ['Guanidine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-negative +PUKMLOGPPZYPQR-UHFFFAOYSA-N Nc1ccccc1OCCCOc1ccc(-n2cccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +GCTFAIISWKZFIE-UHFFFAOYSA-N Nc1cccc(OCCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GYUGGULDONXDMZ-UHFFFAOYSA-N Nc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CBTQOXOAJKMCKT-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZQEPXZGFCNUUBL-UHFFFAOYSA-N c1ccn(-c2ccc(OCCCOc3ccc(-n4cccc4)cc3)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NFKWJPJRJHEQEN-UHFFFAOYSA-N c1ccc2cc(OCCCOc3ccc(-n4cccc4)cc3)ccc2c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VNFJLGVMDZLXAP-UHFFFAOYSA-N c1ccc2c(OCCCOc3ccc(-n4cccc4)cc3)cccc2c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ODWPFPUVZUWNAK-UHFFFAOYSA-N Oc1cc(O)cc(OCCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ISEBHHKOIIWCTN-UHFFFAOYSA-N Oc1cc(OCCCOc2ccc(-n3cccc3)cc2)ccc1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JCDIVUFHGAFXQZ-UHFFFAOYSA-N Oc1ccccc1OCCCOc1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +GABCHGBHRUPLDY-UHFFFAOYSA-N Oc1cccc(OCCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +SYLJXZTVZPALIR-UHFFFAOYSA-N Oc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +HYPUHOHBNPMMGW-UHFFFAOYSA-N Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XUWHHUMJAVBZSG-UHFFFAOYSA-N Cc1ccc(C)c(OCCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GPZQLPZPEBVBRI-UHFFFAOYSA-N Cc1cc(C)cc(OCCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OUZBHNLKPMITPS-UHFFFAOYSA-N Cc1ccccc1OCCCOc1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DVEFFQFIDHVIMH-UHFFFAOYSA-N Cc1cccc(OCCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ADYISSYOBCZDLN-UHFFFAOYSA-N Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +MTJRLGIDSQSPHO-UHFFFAOYSA-N CCOc1cc(C=O)ccc1OCCCOc1ccc(-n2cccc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JFQFJKWMIPUCLC-UHFFFAOYSA-N COc1cc(C=O)ccc1OCCCOc1ccc(-n2cccc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JUSJMWZCOYHWQQ-UHFFFAOYSA-N O=Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OQRJGAASRJXDOW-UHFFFAOYSA-N N#Cc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +RZYCFJLASNENKT-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCCCOc2ccc(-n3cccc3)cc2)c([N+](=O)[O-])c1 chembl_34 4.0 acid-fast +TUQFXURKGAQBAA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 4.0 acid-fast +DBJZRVDAFUQVGY-UHFFFAOYSA-N Fc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HJRLKDIMLVXLTP-UHFFFAOYSA-N Ic1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JOQJJLLNRSGZEP-UHFFFAOYSA-N Brc1ccccc1OCCCOc1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +FYIBFLYNRMAESJ-UHFFFAOYSA-N Brc1cccc(OCCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JHEDCJZGFFEQCD-UHFFFAOYSA-N Brc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QFNPGISFNGXMKS-UHFFFAOYSA-N Clc1ccccc1OCCCOc1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +LSZZESOBNJFYFV-UHFFFAOYSA-N Clc1cccc(OCCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LPCWSEGLIWWGRI-UHFFFAOYSA-N Clc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WCROUCSRHKCYIS-UHFFFAOYSA-N c1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +NUDVSZNZMACDPT-UHFFFAOYSA-N Nc1ccccc1OCCOc1ccc(-n2cccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BIJILTIOFWUECT-UHFFFAOYSA-N Nc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HPMLGKRZBYWLEP-UHFFFAOYSA-N Nc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LCLWQJZZEZTDBJ-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KLGHSZMMEBYJPC-UHFFFAOYSA-N c1ccn(-c2ccc(OCCOc3ccc(-n4cccc4)cc3)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HBSJICDCKKZCKQ-UHFFFAOYSA-N c1ccc2cc(OCCOc3ccc(-n4cccc4)cc3)ccc2c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SAIQJRQBFPVZDX-UHFFFAOYSA-N c1ccc2c(OCCOc3ccc(-n4cccc4)cc3)cccc2c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GTQCFBHYFCSKIM-UHFFFAOYSA-N Oc1cc(O)cc(OCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NPCCSYVISXKUMO-UHFFFAOYSA-N Oc1cc(OCCOc2ccc(-n3cccc3)cc2)ccc1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LFLISEDYINVWFR-UHFFFAOYSA-N Oc1ccccc1OCCOc1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +ZQXIYFNULPSCSH-UHFFFAOYSA-N Oc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OAVXBZPXNPVEJQ-UHFFFAOYSA-N Oc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +FHZMWTNCGVKWOF-UHFFFAOYSA-N Cc1ccc(OCCOc2ccc(-n3cccc3)cc2)c(C)c1 chembl_34 5.0 [] [] [] acid-fast +PBGNQRUFUMMRPG-UHFFFAOYSA-N Cc1ccc(C)c(OCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 [] [] [] acid-fast +NKDRWKSYARCNMV-UHFFFAOYSA-N Cc1cc(C)cc(OCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +OEWNPXGHDCSYSL-UHFFFAOYSA-N Cc1ccccc1OCCOc1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] [] acid-fast +IGJBFTSUQMAEJN-UHFFFAOYSA-N Cc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GQIWFBPIXBWZGG-UHFFFAOYSA-N Cc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +HWUSFFFTSAFQON-UHFFFAOYSA-N CCOc1cc(C=O)ccc1OCCOc1ccc(-n2cccc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KKAIWFHFKXZVGA-UHFFFAOYSA-N COc1cc(C=O)ccc1OCCOc1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CZAQCKQLSNGFNL-UHFFFAOYSA-N O=Cc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NNSKVZOPKDTBGQ-UHFFFAOYSA-N N#Cc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +MSDHNBAKXULWBP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCCOc2ccc(-n3cccc3)cc2)c([N+](=O)[O-])c1 chembl_34 4.0 acid-fast +DSPLFZIGLCSIGG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 4.0 acid-fast +XQJBBEUFITUXNB-UHFFFAOYSA-N Fc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NJIUEVYKBDORSJ-UHFFFAOYSA-N Ic1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SWUBHUFPAOMSQR-UHFFFAOYSA-N Brc1ccccc1OCCOc1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +POXLIAJNBZLAIA-UHFFFAOYSA-N Brc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WHJFQQRHIYQIEM-UHFFFAOYSA-N Brc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VRWXARJSRPRLPU-UHFFFAOYSA-N Clc1ccccc1OCCOc1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +SSUCYIHZSKTQHL-UHFFFAOYSA-N Clc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KUSOLDPTHDDPEE-UHFFFAOYSA-N Clc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IURUUTMRUKTLKT-UHFFFAOYSA-N c1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +IOOWNWLVCOUUEX-WPRPVWTQSA-N O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1 chembl_34 7.0 [] [] [] gram-negative +CNYJLZPBDLPUBY-CFMLKSSYSA-N CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VVPKPCYRNQZPRU-QOTMHLELSA-N CCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CNEOHWCBXLHVNM-KXUUNUAISA-N CCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SDKOOHLSAYQMHL-RIEWGGNYSA-N CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PRVFPQIDUZJPOB-QOTMHLELSA-N CC(C)CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HRNQMJLIUFHSCT-KXUUNUAISA-N CC(C)CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SMSZHGLUFNNBEK-DYUZIIKMSA-N CCCCC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)CC1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VKHAZOLUWQTKQV-ONYMWOCNSA-N CCCCCC12CCC(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c4ccccc4N)C(=O)O[C@@H]3C)(CC1)CC2 chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FALDJANLJXVSSE-QQHNSZCGSA-N C[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCC2CCCCC2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VXQRAFKHVJGSBD-AOFFJGPOSA-N C[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCC2CCCCC2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LIWJERZBCYQMFV-DCHOFUKQSA-N C[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCC2CCCCC2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RQDJULWNDJHXSO-YBRBWMMDSA-N C[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCCCCCCCC2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DMOTWCZGQZXCNJ-DCHOFUKQSA-N C[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCc2ccccc2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FWOYITWWHHBIRK-AOFFJGPOSA-N C[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCc2ccccc2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HBLCEXLKJQOFJR-FQBIYRABSA-N CCCCCCc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KQEBOKSSUOKWCX-UIVGLJPDSA-N CCCCCCCc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1 chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VJXXSBLGPJNHGA-WLPWSVRSSA-N CCCCCCCCc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1 chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VNKOIKBJNIETTN-QQHNSZCGSA-N CCCCCCCc1csc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)c1 chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AVBYDWIOPUDMLS-AMDXQTNUSA-N CCCCCOc1ccc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IHNWUGCLNSSRFR-SFBWBEDYSA-N CCCCc1ccc(/C=C(\C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RQSUMNMXOOYWCS-IYUKGRJMSA-N CCCCCCSc1ccc(-c2csc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c4ccccc4N)C(=O)O[C@@H]3C)c2)cc1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FPVVRBNOYPPYDS-IYUKGRJMSA-N CCCCCCOc1ccc(-c2csc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c4ccccc4N)C(=O)O[C@@H]3C)c2)cc1 chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MYHOOGWAILVSLP-KYPAJXLSSA-N CCCOc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c4ccccc4N)C(=O)O[C@@H]3C)cc2)cc1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QQGRDOVGRXPOHZ-YBLDKCFESA-N CCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c4ccccc4N)C(=O)O[C@@H]3C)cc2)cc1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GGEMHCWAFJPGJE-VQRHJVSISA-N CCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c4ccccc4N)C(=O)O[C@@H]3C)cc2)cc1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BSIFCDPRJISFLN-HBDHCFAOSA-N CCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c4ccccc4N)C(=O)O[C@@H]3C)cc2)cc1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HJGPYGJJXYRFGM-VZYHMQKPSA-N CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]3C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c4ccccc4N)C(=O)O[C@@H]3C)cc2)cc1 chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MDZZJGPRSNISLI-MVMDIBTGSA-N C[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DYNMYYRPPFVAKR-CAWHBHAPSA-N CCCCCc1ccc(/C(C)=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AUICBGZCBCQYSX-FKMZDNKFSA-N CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN)S(=O)(=O)CCN chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GOFFCTUYQRMCRN-HVRUXEPKSA-N CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QRZBBIHMBPADTM-JXLIPFAKSA-N CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 5.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UXPAPWAPQQFWNB-UKWJOZPGSA-N NCCCC[C@H](N)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1 chembl_34 6.0 5.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UNSITNWQGAGTQT-AVKYRJSRSA-N CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1 chembl_34 6.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZQDVXJOPCRGGKO-SXMXVOGRSA-N NCCCC[C@@H](CN(CC(N)=O)S(=O)(=O)CCN)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@@H](N)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1 chembl_34 6.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MCBOWRRPZMRVKQ-BMXVAGMKSA-N NCCCC[C@@H](CN(CC(N)=O)S(=O)(=O)CCN)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@@H](N)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1 chembl_34 5.5 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BHTUAZJZNTURIT-ITCGMJCESA-N NCCCC[C@@H](CN(CC(N)=O)S(=O)(=O)CCN)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@@H](N)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1 chembl_34 6.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HHIGPPKQHGOQNM-RWNJCICYSA-N NCCCC[C@@H](CN(CC(N)=O)S(=O)(=O)CCN)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](Cc1ccccc1)NC(=O)CN(C[C@@H](N)Cc1ccccc1)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GGLHIZLKEJTULT-JKVMRZCPSA-N NCCCC[C@H](N)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XGESHBXPZVXQFK-PNLFABGASA-N CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C chembl_34 5.0 4.5 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KAQBIPJRMJEMPP-ZISDTVHXSA-N CC(C)C[C@H](N)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C chembl_34 5.0 4.5 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ABLACSIRCKEUOB-UHFFFAOYSA-N Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O chembl_34, spark 6.5 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NBKVRNRJWWLJKF-CVKIWWORSA-N CC(C)[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@H](n4cnc5ccccc5c4=O)C(=O)N1[C@H]23 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JNCNRIDYWQJICU-IACIIXEISA-N CC(C)[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GEURDGODABUDHB-ZFSUOAISSA-N C[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H](n4cnc5ccccc5c4=O)C(=O)N1[C@H]23 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QKNGOIPTCPKCCI-GYVGSTJSSA-N CC[C@H]1C(=O)N2c3ccccc3[C@]3(O)C[C@@H](n4cnc5ccccc5c4=O)C(=O)N1[C@H]23 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SKGHZLVCSNWVQR-BPHHYWDRSA-N CC(C)[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@]21C[C@@H]2C(=O)N[C@](C)(O1)c1nc3ccccc3c(=O)n12 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CZLLOPRJUYUCQD-AFRNNPFGSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DBROSQBUZSJJTF-DXRGBPBVSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCOC(C)=O)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +IYDPPFXSKSVCFU-OKQHFOSFSA-N CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +BIKSKRPHKQWJCW-UHFFFAOYSA-N O=C1NC(=O)C(Br)=C1Br chembl_34, coadd_03_01-02-2020 4.0 5.0 [] [] [] fungi +QKJSCJMJRUXEEC-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +MWUOXWJZZXSQFY-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1nc2ccccc2[nH]1 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XDAKTDQGVCHONK-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1nc2ccccc2s1 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VGYVSBCYVCCEAQ-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +TWXSDEFMIUMCBD-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccc([N+](=O)[O-])cc1 chembl_34 6.0 gram-negative +SRKUGLOUPZXYIW-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)NCc1ccccc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +PHUGPXWDZZSZJS-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccccc1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UUMDHRCAFDKDDF-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1cccc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SLOBRYKYHRELOU-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1cccc([N+](=O)[O-])c1 chembl_34 6.0 gram-negative +GJLAVWSUHSBJDS-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccccc1[N+](=O)[O-] chembl_34 6.5 gram-negative +BZEFQUTWHGLKRU-GAGXKEPLSA-N C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](OC(=O)Cc2ccc(O)c(Cl)c2)[C@@H]1C chembl_34 4.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +CNLFNDMTGHNGIV-UHFFFAOYSA-N COc1cc(O)c(-c2c(O)cc(OC)c3c2ccc2cc(O)ccc23)c2ccc3cc(O)ccc3c12 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PHYSWDUDIPIMOO-UHFFFAOYSA-N COc1c(O)ccc2c1ccc1c(-c3c(O)cc(OC)c4c3ccc3c(OC)c(O)ccc34)c(O)cc(OC)c12 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SPYPVTXQKIVDMJ-UHFFFAOYSA-N COc1ccc2c(ccc3c(-c4c(O)ccc5c4CCc4cc(O)cc(OC)c4-5)c(O)cc(OC)c32)c1 chembl_34 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NCJFUMIYGKGKEA-UHFFFAOYSA-N COc1ccc2c(ccc3c(-c4c(O)cc(OC)c5c4CCc4cc(O)ccc4-5)c(O)cc(OC)c32)c1 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RTUIXFQVMUYSJQ-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1cc(O)c(-c3c(O)cc(OC)c4c3ccc3cc(OC)ccc34)cc1-2 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LZFAAPRHHDVBCJ-AYSCRTHTSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCNS(C)(=O)=O)c1=O chembl_34, spark 6.0 [] [] [] gram-negative +YJUDOCVSUCHEFJ-KVLDCRHLSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCNS(C)(=O)=O)c1=O chembl_34, spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +UXZOAMPTFLMQDM-CLSFAXCBSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CC2(CS(C)(=O)=O)CC2)c1=O chembl_34, spark 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +SGWQHXVCJCHXMA-CLSFAXCBSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCC2(S(C)(=O)=O)CC2)c1=O chembl_34, spark 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +ZQTQGNXIQMWWFX-BVTLUHLRSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(C[C@@H](O)CS(C)(=O)=O)c1=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +RRIUHCSYSGNBTB-MQJXNQHFSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(=O)(=O)c2ccccc2)c1=O chembl_34, spark 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +BVTOZYLQDIQPCE-UYHLOZQMSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCCS(C)(=O)=O)c1=O chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +ROSKBRRVPAQNTE-WWQOCFDVSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 6.75 [] [] ['Alkaloids'] gram-negative +UPQCMQFJPPBLMY-JOGOHIAVSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCS(C)(=O)=O)c1=O chembl_34, spark 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +AALLRVSISIPCOY-CMHWWOLMSA-N CC(C)(O/N=C(\C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(C[C@@H](O)CO)c2=O)C1=O)c1csc(N)n1)C(=O)O chembl_34, spark 6.5 [] [] ['Alkaloids'] gram-negative +ACNHWHSFERZOFC-XNDKZUTPSA-N Cn1c(-c2cc(=O)c(O)c[nH]2)nn(S(=O)(=O)NC(=O)N2C[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C2=O)c1=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +SYMPDNLATGBKAY-VAXKINNGSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(C(=O)NS(=O)(=O)n2nc(-c3cc(=O)c(O)c[nH]3)n(CCCS(C)(=O)=O)c2=O)C1(C)C)c1csc(N)n1)C(=O)O chembl_34, spark 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NECFWPWLQDBYFE-DAXCPLPVSA-N CCC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KCPHLYJYWMPMMH-DAXCPLPVSA-N C=CC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OFAYVKULYDPLEZ-OPRXWJOSSA-N CC[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +TVNRMYOMUABDDM-OPRXWJOSSA-N C=C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OFAYVKULYDPLEZ-RLIJLRHESA-N CC[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +TVNRMYOMUABDDM-RLIJLRHESA-N C=C[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ROSKBRRVPAQNTE-NPESYWMPSA-N C[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +SZJWTJCFWJKIMP-SLHCPKESSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2nc(N)sc2Cl)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +KSMIBTHFTRQRGE-XNPDPZLWSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2nsc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +BUEFLAHIRRERQI-UOKOYFLESA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)cn2O)n(CCCS(C)(=O)=O)c1=O chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +AFNTYFUFKUQFOW-ZOTZNXGLSA-N C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)cn2O)n(CCS(C)(=O)=O)c1=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +NZAJKPWIGPUDBG-OAHLLOKOSA-N CC1(C)CCC[C@]1(C)c1ccc(C(=O)O)cc1 chembl_34 4.0 ['Cuparane sesquiterpenoids', 'Herbertane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +PMMJBYVOCQEGKR-NHCUHLMSSA-N CC1(C)CCC[C@]1(C)c1ccc(C(=O)OCC[C@@](C)(O)CC(=O)O)cc1 chembl_34 4.0 4.0 ['Cuparane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +OEMQRFWSQMZDOR-QSFPRURJSA-N CC(O)(COC(=O)c1ccc([C@@]2(C)C[C@H](O)CC2(C)C)cc1)C(=O)O chembl_34 4.0 ['Cuparane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +UYLYUHNDNNVOPJ-HBGVWJBISA-N CC1(C)CC[C@@H](O)[C@]1(C)c1ccc(C(=O)OCC[C@@](C)(O)CC(=O)O)cc1 chembl_34 4.0 ['Cuparane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ZXYYTDCENDYKBR-ZETCQYMHSA-N O=C1CC[C@H](O)c2cccc(O)c21 chembl_34 4.5 ['Naphthalenones', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +BNRGEKLBYSVNLK-ZGCGNBPGSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)C1NCCC1CN5 chembl_34, spark 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LNDONBDPMVDPMX-YHKBGMCCSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1C)CN5 chembl_34, spark 7.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PZUHYXQAMPXLEU-GFXBZGKSSA-N CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C4=O chembl_34, spark 7.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KWNKQJLQJZKIAY-GFXBZGKSSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1CCO)CN5 chembl_34, spark 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GGWVQYMSEOCCHN-ZVQCELDXSA-N CN(C)CCN1CC[C@H]2CNc3c(O)c4c(c(F)c3[C@H]21)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C4=O chembl_34, spark 5.0 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OBAWNXJOHPSFMJ-GQCTYLIASA-N C/C=C(\C)c1cc(O)c(C)c(=O)o1 chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +PLJYMTQRTVQXHS-GFCCVEGCSA-N CCCCCCC[C@@H]1Cc2c(C)c(O)cc(O)c2C(=O)O1 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SNWYHMYDWIFBON-GFCCVEGCSA-N CCCCCCC[C@@H]1Cc2c(C)c(O)c(C(=O)O)c(O)c2CO1 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +RMFORDZLPNJVBB-UHFFFAOYSA-N C#CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34, spark 6.0 5.0 5.0 [] [] [] gram-positive +MXQUFOIOSKVEHA-UHFFFAOYSA-N C#CCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34, spark 6.0 5.0 [] [] [] gram-positive +IYJAAOHJSFVWHK-UHFFFAOYSA-N C#CCCCCCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +PKUHMWWBDBCXEG-UHFFFAOYSA-N C#CCOCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34, spark 6.0 5.0 [] [] [] gram-positive +INAAIJLSXJJHOZ-UHFFFAOYSA-N CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1 chembl_34, coadd_03_01-02-2020, spark 5.0 5.0 5.25 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CKWYSJITLXJURD-AWJRKKEFSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1CCNCC(F)F)CN5 chembl_34, spark 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QWLFBHGOMVRBIV-VVYVOREDSA-N CC(=O)N(C)CCN1CCC2CNc3c(O)c4c(c(F)c3C21)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C4=O chembl_34, spark 5.0 4.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BCKYRQCLBPXVSR-HREKSQBMSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1NCC[C@@]1(C)CN5 chembl_34, spark 5.5 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WWVJVHZBRCUSQX-JSVORNJZSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)[C@H]1N(C)CC[C@@]1(C)CN5 chembl_34, spark 5.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +FHDOGPWXZSOWQP-JYTVDDDZSA-N CCCN1CC[C@@]2(C)CNc3c(O)c4c(c(F)c3[C@@H]12)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C4=O chembl_34, spark 5.5 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YCRUJUNRIOZMKL-VMMCHAFVSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)C1NCCC1CN5 chembl_34, spark 6.5 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SRQRZRNQMGWSBV-ARYNXSFRSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@@H](CCN1C)CN5 chembl_34, spark 7.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JPWFFQIWLZDLMD-YPONLCDMSA-N CC1C[C@H]2CNc3c(O)c4c(c(OC(F)(F)F)c3[C@H]2N1C)C[C@H]1C[C@H]2[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C1C4=O chembl_34, spark 8.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WCOBLTXDGKOEKK-GPCUVHDXSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@H](CN5)CC2CCCN21 chembl_34, spark 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FKFKFWIZQCBLSY-ANKLPKQLSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@H](CN5)CC2CCCCN21 chembl_34, spark 7.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RSTPAIZCANZZGX-GPCUVHDXSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c5c(c(OC(F)(F)F)c4C[C@H]3C[C@@H]12)[C@@H]1[C@H](CN5)CC2COCCN21 chembl_34, spark 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AWPMMJDFXQCEES-FEHKQZEWSA-N COc1ccc([C@@H]2SS[C@@]34C[C@]5(O)[C@H](Cl)C=C[C@@H](O)[C@@H]5ON3C(=O)[C@@H]2N(C)C4=O)c(O)c1OC chembl_34 5.0 5.0 5.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +NQGNMVJXQJSYCA-FEHKQZEWSA-N COc1ccc([C@@H]2SS[C@@]34C[C@]5(O)[C@H](O)C=C[C@@H](O)[C@@H]5ON3C(=O)[C@@H]2N(C)C4=O)c(O)c1OC chembl_34 4.0 5.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +HILKCUKWDTUZKO-UHFFFAOYSA-N O=C(O)CSC(=O)CNC(=O)Cc1cccs1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +ZOHLMJUQNWLYCR-NSHDSACASA-N CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RVJAPMILGFLHBX-QMMMGPOBSA-N O=C(O)CSC(=O)[C@H](CO)NC(=O)Cc1cccs1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +JVFBAODSGLGAMN-AWEZNQCLSA-N O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FMUSWNHCERYHBK-INIZCTEOSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IWFJUMFYBXVNHN-INIZCTEOSA-N O=C(O)CSC(=O)[C@H](CCCCNC(=O)Cc1cccs1)NC(=O)Cc1cccs1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +NYGFWYXDVDHQFT-JTQLQIEISA-N O=C(O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1 chembl_34 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OCVJURWQZYDKHB-ZETCQYMHSA-N C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LEFKJZFEUFCKPD-LBPRGKRZSA-N CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O chembl_34 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NZHCYWWTEYUPNE-JTQLQIEISA-N CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RGEUTXGZNYOZGX-LURJTMIESA-N CN(CC(=O)O)NC(=O)C[C@@H](N)CCN chembl_34 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +AUIGFXTUSJQANY-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccccc1-c1cccc(c1)CCc1ccc-2c(O)c1 chembl_34 6.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +APMNMPQMWSMRFQ-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1cccc(c1)-c1cccc(c1)CCc1ccc-2c(O)c1 chembl_34 6.0 [] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VPWOATHUXGHCPI-UUOKFMHZSA-N Nc1nc(Br)nc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O chembl_34 7.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +LZMCAAGVMFMSKC-IZKXYQSCSA-N C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O chembl_34 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +BBSMBAZDRIQAME-IDUWFGFVSA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1ccco1 chembl_34 5.5 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +CXYVEZMKARZIJF-NVMNQCDNSA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1ccco1 chembl_34 6.0 5.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +XLGUNELUCDMZRL-PDGQHHTCSA-N O=C1O/C(=C\c2ccc(O)cc2)C(c2ccc(O)cc2)=C1C(=O)c1ccco1 chembl_34 5.0 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +GKVFSHUQIVDFCJ-DVZOWYKESA-N O=C1O/C(=C\c2ccc(O)cc2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 5.0 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +KNJYFPSRENYWAD-WSVATBPTSA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1ccc(O)cc1 chembl_34 5.0 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +HTBCRYHJNSPMMA-JMIUGGIZSA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1ccc(O)cc1 chembl_34 5.0 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +UCXYZIBICXOYLD-WSVATBPTSA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)cc2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 5.0 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +XEEFBZWDCQZVIL-JMIUGGIZSA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)cc2)=C1C(=O)c1ccc(O)c(Br)c1 chembl_34 5.0 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +DJIPKRMYTGNZFU-MOSHPQCFSA-N O=C1O/C(=C\c2ccc(O)cc2)C(c2ccc(O)cc2)=C1C(=O)c1ccc(O)cc1 chembl_34 4.0 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +QAKWYMBCCBBOOK-DVZOWYKESA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1ccc(O)c(Br)c1 chembl_34 5.0 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +HUQPYUYTQWIVIT-SWNXQHNESA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1ccc(O)c(Br)c1 chembl_34 6.0 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +QETQSFVQMVUVPH-GXHLCREISA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1ccc(O)c(Br)c1 chembl_34 5.5 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +OTEVUALBCOCPJJ-ZBKNUEDVSA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1ccc(O)c(Br)c1 chembl_34 5.0 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +JDZBQORCBPVKOD-NDENLUEZSA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)cc2)=C1C(=O)c1ccc(O)cc1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +HKMUGCUFXWTNSP-UHFFFAOYSA-N Cc1cc(=O)n2c3c(c4c(cc13)c(CO)cc(=O)n4C)OC2 chembl_34 5.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HGKZUEVLDWKJHR-JEQRCZIKSA-N Cc1cc(=O)n2c3c(c4c(cc13)c(COC(=O)CCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]5NC(=O)N[C@@H]53)nn1)cc(=O)n4C)OC2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JYFCBRJJVXLESQ-UHFFFAOYSA-N c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc4c(c3)OCO4)n2)cc1 chembl_34 3.0 3.0 3.5 [] [] ['Alkaloids'] fungi +QIWDMXKNKBCEMB-UHFFFAOYSA-N Cc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc4c(c3)OCO4)n2)cc1 chembl_34 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +IUXVKABONVOIMJ-UHFFFAOYSA-N N#Cc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc4c(c3)OCO4)n2)cc1 chembl_34 4.0 4.0 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BQMSVGCTLZWZLR-UHFFFAOYSA-N N#Cc1cccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc4c(c3)OCO4)n2)c1 chembl_34 5.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IBGDZIVXHMRDLN-UHFFFAOYSA-N Fc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc4c(c3)OCO4)n2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QCKCIHLGBOTATD-UHFFFAOYSA-N Fc1ccccc1-c1csc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)n1 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +PHEFJUVDAXHAHD-UHFFFAOYSA-N Clc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc4c(c3)OCO4)n2)cc1 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +RGUKYTZXYBNYPE-UHFFFAOYSA-N Fc1cc(-c2csc(N3N=C(c4cccs4)CC3c3ccc4c(c3)OCO4)n2)ccc1Cl chembl_34 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +AFQWKUKBPQHRSS-UHFFFAOYSA-N Fc1cc(Cl)ccc1-c1csc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)n1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RFIXVRJERJJVGV-UHFFFAOYSA-N Brc1cc2c(cc1C1CC(c3cccs3)=NN1c1nc(-c3ccccc3)cs1)OCO2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GZLMGXCWWLKPAD-UHFFFAOYSA-N Cc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LVSOEFZXQRFMPI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)cc1 chembl_34 4.0 4.0 3.5 gram-positive +PDFMIXMEUJQNIH-UHFFFAOYSA-N N#Cc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)cc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ULKTZHYPCPPSEY-UHFFFAOYSA-N N#Cc1cccc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)c1 chembl_34 5.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZZBLKWCGUSDZIL-UHFFFAOYSA-N Fc1ccccc1-c1csc(N2N=C(c3cccs3)CC2c2cc3c(cc2Br)OCO3)n1 chembl_34 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +OYCGPPBUVWEMPS-UHFFFAOYSA-N Clc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WIUSUJUWPWNSTK-UHFFFAOYSA-N Fc1cc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)ccc1Cl chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +WBZZKZHYDWWFOK-UHFFFAOYSA-N Fc1cc(Cl)ccc1-c1csc(N2N=C(c3cccs3)CC2c2cc3c(cc2Br)OCO3)n1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UTKDQLYUUZSTAN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc4c(c3)OCO4)n2)cc1 chembl_34 3.5 3.0 3.5 fungi +YIAADCUNCLZQTB-UHFFFAOYSA-N Fc1ccc(-c2csc(N3N=C(c4cccs4)CC3c3cc4c(cc3Br)OCO4)n2)cc1 chembl_34 4.0 4.0 3.5 [] [] ['Alkaloids'] gram-positive +LFPPWVJAUULFOM-UHFFFAOYSA-N CC(=O)OC(C)CCn1nnc(-c2ccccc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BJHHVYYBSSGRQH-UHFFFAOYSA-N CC(=O)OC(C)CCn1nnc(-c2ccc(C)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QTMRGNMZTVRXHZ-UHFFFAOYSA-N CC(=O)OC(C)CCn1nnc(-c2ccccc2Cl)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OTHPDJQDDAATKL-UHFFFAOYSA-N CC(=O)OC(C)Cn1nnc(-c2ccc(C)cc2)n1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JYYYQHMOASVGPP-UHFFFAOYSA-N CC(O)CCn1nnc(-c2ccccc2)n1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +LMBFOQGCRBWCPD-UHFFFAOYSA-N Cc1ccc(-c2nnn(CCC(C)O)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YDTZNMHXQGEMQH-UHFFFAOYSA-N CC(O)CCn1nnc(-c2ccccc2Cl)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FQGNDVMAAWGIDU-UHFFFAOYSA-N CC(O)Cn1nnc(-c2ccccc2Cl)n1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +NXKVXOWDQBXZDS-UHFFFAOYSA-N CN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +IHAQERRQFYZWEN-UHFFFAOYSA-N C#CCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 [] [] [] gram-positive +KOFHPKMEYJWEIB-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCO)Cc2ccccc2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +REURSDXPFYATJD-UHFFFAOYSA-N C#CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 [] [] [] gram-positive +JUONWMCEPUNHCQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +BEQHJMKINKGTPR-UHFFFAOYSA-N COc1ccccc1N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +HVYAXSICBWXWFH-UHFFFAOYSA-N CCN(c1ccccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +ITWUYBDTATVVNR-UHFFFAOYSA-N C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +HZDCWTIDCLPPOE-UHFFFAOYSA-N C#CCN(c1ccccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 [] [] [] gram-positive +WAKLZVXTTRAZRE-UHFFFAOYSA-N COc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 chembl_34 4.5 gram-positive +OYDUBPIWBIADKM-UHFFFAOYSA-N COc1cccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 chembl_34 5.0 gram-positive +XERDQQMNZDMSJV-UHFFFAOYSA-N CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +GHIJJFXGVDWXMQ-UHFFFAOYSA-N C=CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +VHWDMAURNJWIRO-UHFFFAOYSA-N C#CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 [] [] [] gram-positive +ZOWYPYHBAGJISX-UHFFFAOYSA-N C#CCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 [] [] [] gram-positive +PDLFTDKZAOTWRT-UHFFFAOYSA-N C#CCN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 [] [] [] gram-positive +DIWKGZSDAUEMRB-UHFFFAOYSA-N C#CCN(Cc1cccc(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 [] [] [] gram-positive +BRGRPPOWHVHYLR-SSDOTTSWSA-N CC[C@@H](C)C(=O)c1c(O)cc(O)cc1CC(=O)O chembl_34 4.0 ['Aromatic polyketides with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +FBSKJMQYURKNSU-QVJXTFFQSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Cinnamic acids and derivatives', 'Phenylethanoids'] ['Phenylethanoids (C6-C2)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +GGFQTCJZLNUSLA-CWOTYCJXSA-N CCCCCCCCS(=O)(=O)OCC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +SHAPHEALKUZUJG-CWOTYCJXSA-N CCCCCCCCSCC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +PERBGVDGFKNNJT-JFBJRMJNSA-N CCCCCCCCCCC(=O)OCC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +CKBUEBQRZMGSQF-DUKZXXTPSA-N CCCCCCCCO[C@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)O[C@@H]1C chembl_34, spark 4.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +FQVGNCUGVCZQKO-IVSFYSPZSA-N CCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +LMTCXCWVGKQQEU-QIFJPAFPSA-N CCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N chembl_34, spark 4.0 4.25 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +XWPZUHJBOLQNMN-UHFFFAOYSA-N CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PUSSYVVLBRANEA-VAEOMOSOSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](OCCCc4ccccc4)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JVOSAEIJIXVWJU-QYURKKRISA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@@H]4COC(CCc5ccccc5)O[C@H]4[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ZHFQMOSSRFXPTN-XWESYZSRSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +ZHFQMOSSRFXPTN-WNYCRILPSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +ZHFQMOSSRFXPTN-JDDJXUFZSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +ZHFQMOSSRFXPTN-PUQKGGHPSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +PBHHFAVRVSJEJO-ROWMKJCLSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 4.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +PBHHFAVRVSJEJO-HLOSJILWSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +TVNDLBOTQSRMEE-CDRDUFCISA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](OCO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ZHFQMOSSRFXPTN-GETYSFFSSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +ZHFQMOSSRFXPTN-VDUMXMQRSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +LZKXYLIJHSQUKB-SJORKVTESA-N O=C(NNC(=O)[C@@H]1C(=O)N(c2ccccc2)[C@H]1c1ccco1)c1ccncc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +IUAROPPGQAPQKD-SJORKVTESA-N O=C(NNC(=O)[C@@H]1C(=O)N(c2ccccc2)[C@H]1c1cccs1)c1ccncc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KLKYABMWTGODJW-MSOLQXFVSA-N O=C(NNC(=O)[C@@H]1C(=O)N(c2ccccc2)[C@H]1c1ccncc1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XBSOROZTBAHHSU-UHFFFAOYSA-N COC(=O)CC(=O)Nc1ncc2c(n1)CCC(NC(=O)c1cc(Br)c(Br)[nH]1)C2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +JLONQDUHUFTMRG-YFKPBYRVSA-N Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +JLONQDUHUFTMRG-RXMQYKEDSA-N Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +KGFYQRFZYURLEH-ZETCQYMHSA-N CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +QYHWCROWSKRSHP-ZETCQYMHSA-N COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 chembl_34, spark 4.25 [] [] ['Alkaloids'] gram-negative +QEXLBJRFQBGWAC-QMMMGPOBSA-N COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +QYHWCROWSKRSHP-SSDOTTSWSA-N COC(=O)CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +CTHMWOXOLOMKJN-YFKPBYRVSA-N O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +BGZNIXFHOSDNBY-ZETCQYMHSA-N O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +BXRPCENYROLEOF-LURJTMIESA-N NC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +MXSZBDYXOYJVND-YFKPBYRVSA-N Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +NLPBUFDDDFGFJO-ZETCQYMHSA-N CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +UXRKAFKRTDVSDX-ZETCQYMHSA-N COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +XJWXNIAKFQLBHO-JTQLQIEISA-N O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2 chembl_34, spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HYXQWNZOJMGKQD-VSRHIYDVSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cccnc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +UOIWJQVAQYDSPT-CTYHNDNMSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(Br)c2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WHWIRTVDYWHSHU-XUHLEVAPSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(Br)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +HISKUSOCVUYLBB-ORJLIGQOSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +XLGBVSDDOAADOO-LPRYZKAUSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccc(OC)cc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +NTCAAIQFTIYEQA-XUHLEVAPSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(I)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ZXEYIDJUOCRKSH-MZQLUTDDSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +MFUDTIIBKHLZGQ-UHFFFAOYSA-N CC(=O)Nc1ccc(-c2csc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)c2)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +RDROOFQFFWIIDK-UHFFFAOYSA-N C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C(=O)CC(C)(C)O2 chembl_34 4.0 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FREXEHTVBRSRGJ-UHFFFAOYSA-N C=CC(C)(C)c1c(O)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2 chembl_34 4.0 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IZLQAVHJIQJAND-UHFFFAOYSA-N COc1c2c(cc3oc(=O)c(-c4ccc(O)cc4)c(O)c13)OC(C)(C)C=C2 chembl_34 5.0 ['Pyranocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NJJDBBUWWOAOLD-CFBAGHHKSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c2ccccc2oc1=O chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ROJIKFZJUQYUBN-UHFFFAOYSA-N COc1ccc2cc(C(=O)CN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3)c(=O)oc2c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +PAOSQTARRCRKPW-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O chembl_34 6.0 [] [] [] acid-fast +VIORQNDMAWQQCV-UMVBOHGHSA-N COc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@]2(C)O[C@H]12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +KUVADPJAOZRLCV-UHFFFAOYSA-N COc1ccc2ccc(=O)oc2c1C(CO)=C(C)C chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +GIJHDGJRTUSBJR-UHFFFAOYSA-N O=c1ccc2c(O)c3ccoc3cc2o1 chembl_34 4.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QBFYQVZGIDUNIY-UHFFFAOYSA-N C=CC(C)(C)c1c2c(c(OC)c3ccc(=O)oc13)C=CC(C)(C)O2 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +SEIDJWKFNDRKPP-UHFFFAOYSA-N Cc1ccc(O)c(C(=O)c2ccc(-c3cc4cc(Br)ccc4oc3=O)nc2)c1 chembl_34, spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +KMMZCZUZFVXRDA-UHFFFAOYSA-N COc1cccc2cc(-c3ccc(C(=O)c4cc(C)ccc4O)cn3)c(=O)oc12 chembl_34, spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +DQGZWAAODURSHH-UHFFFAOYSA-N Cc1ccc(O)c(C(=O)c2ccc(-c3cc4ccccc4oc3=O)nc2)c1 chembl_34, spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +JLHQLVFEMXIFRJ-VCHYOVAHSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O chembl_34 4.0 acid-fast +KZZXTRVVWOEIFF-UHFFFAOYSA-N O=C(OCc1ccc(F)cc1)C1C(=O)Oc2ccc(Br)cc2C1C(=O)NC1CCCCC1 chembl_34 5.0 [] [] [] acid-fast +SXRGCBKZESAOLZ-UHFFFAOYSA-N COC(=O)C1C(=O)Oc2ccc(Br)cc2C1C(=O)NC1CCCCC1 chembl_34 5.0 [] [] [] acid-fast +OCZYDCSUZZQPKY-UHFFFAOYSA-N CC(C)COC(=O)C1C(=O)Oc2ccccc2C1C(=O)NC1CCCCC1 chembl_34 5.0 [] [] [] acid-fast +PSTYCPQEOPGGPD-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccoc4)cs3)cn2C)cn1C chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +HGZFPVVGJSERMO-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccco4)cs3)cn2C)cn1C chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LLMQDZUSQOXBEO-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccsc4)cs3)cn2C)cn1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FDMSAWHOFNKLFP-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(-c4ccoc4)s3)cn2C)cn1C chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +VRKLDCJKHIPUEP-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(-c4cccs4)s3)cn2C)cn1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WWNOUIBBKCOGNE-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(-c4cnn(C)c4)s3)cn2C)cn1C chembl_34 4.0 [] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +QQLRQFVHZRNXFQ-UHFFFAOYSA-N CC(=O)Nc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)o2)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +ISHDHQXHGOLMHZ-UHFFFAOYSA-N CC(=O)Nc1cccc(-c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)o2)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +WIZFTBFMHBYUQK-UHFFFAOYSA-N CC(=O)Nc1ccc(-c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)n(C)c2)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +USKXZUNXPZYVDG-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccoc4)cn3C)cn2C)cn1C chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +KMFSVLUGGOKRDH-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccco4)cn3C)cn2C)cn1C chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +ZKLGFMVUMOLPEI-UHFFFAOYSA-N Cc1nc(-c2ccsc2)sc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +PMPRRWZFWDUAOM-UHFFFAOYSA-N Cc1nc(-c2cnn(C)c2)sc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1 chembl_34 4.5 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +QOAPGRJTTCYFMV-UHFFFAOYSA-N CC(C)=CCc1ccc2[nH]cc(C3=C(O)C(=O)C(O)(c4c[nH]c5ccc(CC=C(C)C)cc45)C(=O)C3=O)c2c1 chembl_34 4.0 4.0 ['Carbazole alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DIUIQJFZKRAGBZ-YWZWRZHGSA-N CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SSS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C chembl_34 6.0 4.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)', 'Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ZRZWBWPDBOVIGQ-YWZWRZHGSA-N CN1C(=O)[C@]2(Cc3cn([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C chembl_34 6.0 4.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)', 'Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DNOIOYRQDAJQMV-QMKBPJJVSA-N CN1C(=O)C2=CC3(n4cc(C[C@@]56SSSS[C@@](CO)(C(=O)N5C)N(C)C6=O)c5ccccc54)c4ccccc4N[C@@H]3N2C(=O)C1CO chembl_34 5.0 4.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +TXCALKWMXKVGOY-BJMVGYQFSA-N COc1cc(O)c2c(c1OC)OC/C(=C\c1ccc(O)c(O)c1)C2=O chembl_34 4.0 4.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XUSPHMFWFNGRPP-UXBLZVDNSA-N COc1c(O)cc(O)c2c1OC/C(=C\c1ccc(O)cc1)C2=O chembl_34 5.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FIASLUPJXGTCKM-SNVBAGLBSA-N O=C1c2c(O)cc(O)cc2OC[C@H]1Cc1ccc(O)cc1 chembl_34 4.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WIBOONWRYQFYQJ-SNVBAGLBSA-N COc1ccc(C[C@@H]2COc3cc(O)cc(O)c3C2=O)cc1O chembl_34 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GMPLDKJZSPCAJD-UHFFFAOYSA-N CCc1ccnc(-c2nccn2Cc2nnc(-c3ccccc3OC(C)=O)o2)c1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KFFMMACFYZBWEY-UHFFFAOYSA-N CCc1ccnc(-c2nccn2Cc2nnc(-c3ccc(N)cc3)o2)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BZGFLOBTIMHTLV-UHFFFAOYSA-N CCc1ccnc(-c2nccn2Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1 chembl_34 5.0 fungi +GBMABKVJYSZMRX-NAOVFASPSA-N CC(C)=CC[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)c3ccc4c(c3C[C@@H](O)[C@]12C)[C@@H](O)C[C@H](O)C4(C)C chembl_34 6.0 5.5 [] [] ['Terpenoids'] gram-positive +HHOHGMGBNVADCJ-UYMVREGVSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@]12C chembl_34 5.5 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +GUERPVMWCQXYEU-IHEPTZRRSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C chembl_34 5.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +YSMHMXVTHRMEKR-UHFFFAOYSA-N CN1CCCCC1CCn1ccc2ccc(Br)cc21 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ORAYTTMGMKZGDM-UHFFFAOYSA-N CN1CCCCC1CCn1c2ccccc2c2ccccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VUXBEOJEZYNHQZ-UHFFFAOYSA-N COc1ccc(N(CCC2CCCCN2C)C(C)C)cc1OC chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +XRSDXBYSJFQJIG-UHFFFAOYSA-N CN1CCCCC1CCn1cnc2ccccc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GFPHZVSJDFZILH-UHFFFAOYSA-N COc1ccc(N(CCC2CCCCN2C)c2ccccc2)cc1OC chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VNZCKAIMSPTFPN-UHFFFAOYSA-N CN1CCCCC1CCn1c2ccccc2c(=O)c2ccccc21 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PNTWXEIQXBRCPS-FNCQTZNRSA-N C/C=C(\C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)/C(C)=C/C chembl_34 4.0 ['Pyranocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OLOOJGVNMBJLLR-UHFFFAOYSA-N CC(C)=CCOc1c2occc2cc2ccc(=O)oc12 chembl_34 4.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LHDJBZLGXJRNPO-UHFFFAOYSA-N CC(=O)Oc1cc(OC(C)=O)c2ccc(=O)oc2c1CC=C(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LVBKSGLMACQGNB-UHFFFAOYSA-N CC(C)=CCc1c(O)cc(O)c2ccc(=O)oc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IHWPQGIYXJKCOV-PTNGSMBKSA-N COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2occc12 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BMLZFLQMBMYVHG-UHFFFAOYSA-N COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 chembl_34, spark 4.5 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DWYNSYAYGXNRPD-UHFFFAOYSA-N C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C)(C)C=C3 chembl_34 4.5 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ULSUXBXHSYSGDT-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GHMVYCUZBHWCDF-JAIQZWGSSA-N CCC/C=C1\OC(=O)C2CC3CCC12C1(OC(=O)C2=C1CCCC2)C3CCC chembl_34 4.0 [] [] [] gram-positive +RAKJVIPCCGXHHS-UHFFFAOYSA-N CC(C)=CCc1c(O)ccc2ccc(=O)oc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AKTBFFHJRRKAMX-UHFFFAOYSA-N CC(=O)c1c(O)c(C)c(O)c(Cc2c3c(c(O)c4c2OC(c2ccccc2)CC4=O)C=CC(C)(C)O3)c1O chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZVQKRHUZMNOVLE-QRQIAZFYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2cc3ccccc3[nH]2)S1 chembl_34 4.0 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +QCNMQNPPXJNNLC-MZFJOGFUSA-N Cc1nn(-c2ccccc2)c(-n2cnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2cc3ccccc3[nH]2)S1 chembl_34 4.0 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OYTZRNOEZYEYKL-DXJNIWACSA-N Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2cc3ccccc3[nH]2)S1 chembl_34 5.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FIJQFMOMYSICBN-QRVIBDJDSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2cccs2)S1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +YVTYNDNIEXZRKN-IWIPYMOSSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2cccs2)S1 chembl_34 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +SJWQLZUVUCXLOS-QRQIAZFYSA-N Cc1nn(-c2ccccc2)c(-n2cnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2cccs2)S1 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QXWJURHFGDANKD-IWIPYMOSSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1 chembl_34 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +BRFWKYXKJCXZNI-QRQIAZFYSA-N Cc1nn(-c2ccccc2)c(-n2cnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BPAPBXYCSPRWEC-PKAZHMFMSA-N Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1 chembl_34 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FSHJFYCFTTUATA-DICXZTSXSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2cc3ccccc3[nH]2)S1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BHKRAMRKNCFPEK-PKAZHMFMSA-N Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2cccs2)S1 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QKRIGQYFCDHLED-QRVIBDJDSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1CC(c2cccs2)=NN1C1=NC(=O)/C(=C/c2ccco2)S1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UDHMUDGOWFIHKK-YWMLVHOESA-N O=C1NC(=S)S/C1=C\c1ccc(/C=N/n2c(-c3ccccc3Br)n[nH]c2=S)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VCCCSOUGCGLGPS-YWMLVHOESA-N O=C1NC(=S)S/C1=C\c1ccc(/C=N/n2c(-c3ccccc3Cl)n[nH]c2=S)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JUHUSTWHHVQIQT-SOXOPLBMSA-N Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(/C=C3\SC(=S)NC3=O)cc2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GZJJHGPIGABESQ-SKGUUVROSA-N O=C1NC(=S)S/C1=C\c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GZOOJORDLHEEKO-GOVXHOGVSA-N O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4ccc(F)cc4)n[nH]c3=S)cc2)SC1=S chembl_34 4.0 [] [] [] gram-positive +KNSOXCDBPWRHQP-GOVXHOGVSA-N O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4ccccc4Br)n[nH]c3=S)cc2)SC1=S chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +NKFCJOCYAXXMAS-GOVXHOGVSA-N O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4ccccc4Cl)n[nH]c3=S)cc2)SC1=S chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +JDZHAEFWJNKIAN-SFWPVOETSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4ccc(F)cc4)n[nH]c3=S)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZMNSXQIFDRKJET-SFWPVOETSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4ccc(Br)cc4)n[nH]c3=S)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CUKMWTMIXYSGEF-CDHIHHGPSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4cccc(Br)c4)n[nH]c3=S)cc2)SC1=S chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NUMJTCBZZFJSPK-SFWPVOETSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4ccccc4Br)n[nH]c3=S)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SSVFSBWVWVFMHC-SFWPVOETSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4ccc(Cl)cc4)n[nH]c3=S)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RJXAPSLHSKTVRO-CDHIHHGPSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4cccc(Cl)c4)n[nH]c3=S)cc2)SC1=S chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WADIOOBDFNJKJT-SFWPVOETSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4ccccc4Cl)n[nH]c3=S)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BLPRSLQCYGAKDV-VJFXPJQRSA-N Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DUXIORMMSJKQDR-VJFXPJQRSA-N Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IUZBUOLZNRFJBM-VJFXPJQRSA-N Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QXIVEJKYZVJBMW-ODSSAAJXSA-N O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)cc2)SC1=S chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LOFJPYSDMUTLOV-HENZHIBLSA-N Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +XXTIWKZRCQTJOW-YWMLVHOESA-N O=C1NC(=S)S/C1=C\c1ccc(/C=N/n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +IFPVJZKZVMCHPD-HENZHIBLSA-N Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DJAQATHKISXSGL-IPBVOBEMSA-N COc1ccc(/C=N/NC(=O)c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ZEBKRWXQXCJYPA-LUOAPIJWSA-N COc1ccc(/C=N/NC(=O)c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JQTBQQGTNNBWTN-VWJSQJICSA-N O=C(Cn1cc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VBEHGPDJGYRVFX-WXMAUWIXSA-N O=C(Cn1cc(C(=O)N/N=C/c2ccccc2C(F)(F)F)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MHUZTXSYJUMPIQ-UHFFFAOYSA-N NNC(=O)c1cn(CC(=O)Nc2c(C(F)(F)F)n[nH]c2-c2ccccc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MQEWNODUBRFULF-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LSNNAZAFNVZLRL-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RIJGUFDRWVOVNE-UHFFFAOYSA-N O=C(Cn1cc(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VPTBZWGHSBUIAL-UHFFFAOYSA-N COc1ccc(C(=O)c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DDUAVVYRXYKESJ-UHFFFAOYSA-N COc1ccc(C(=O)c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BIWHCQWBBIFVLG-UHFFFAOYSA-N Cc1cccc(C)c1NCc1cn(CC(=O)Nc2c(C(F)(F)F)n[nH]c2-c2ccccc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WRCQWPJOTSYFNW-UHFFFAOYSA-N COc1cc(NCc2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc(OC)c1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HLTNPFKJDJCAPI-UHFFFAOYSA-N COc1ccc(NCc2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GTCLAOYYNXUHLS-UHFFFAOYSA-N COc1cccc(NCc2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RAUZVRIALJLYMA-UHFFFAOYSA-N O=C(Cn1cc(CNc2cccc(C(F)(F)F)c2)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ROKVHHAZWMLJAR-UHFFFAOYSA-N O=C(Cn1cc(COc2cccc3c(C(F)(F)F)cc(=O)oc23)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +KBUUZUNVEBMQFR-UHFFFAOYSA-N CCCCc1cn(CC(=O)Nc2c(C(F)(F)F)n[nH]c2-c2ccccc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NQXHVFHOTIJGHH-UHFFFAOYSA-N CCOC(=O)c1cn(CC(=O)Nc2c(C(F)(F)F)n[nH]c2-c2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UJNIUUKBIBNCET-UHFFFAOYSA-N O=C(Cn1cc(-c2ccccc2C(F)(F)F)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CIDWLBMTWVIZRW-UHFFFAOYSA-N Cc1cccc(-c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VGRNSLXANVZIDM-UHFFFAOYSA-N COc1ccc(-c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)c(C)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ULEJLEFYLJKKTD-UHFFFAOYSA-N CCCCCc1ccc(-c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MQTADPFCYWEXDZ-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ZPEGCFXFFBNOOQ-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc(OC(F)(F)F)cc2)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HWENDLBSRWKRFC-UHFFFAOYSA-N O=C(Cn1cc(-c2ccccc2)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SHOJQWABXYLAOZ-CMDGGOBGSA-N COc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 5.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UKHOORBKELZCIZ-ZHACJKMWSA-N COc1cc(/C=C/c2ccc(C)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 4.5 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CYKZNTSANLYPPJ-RMKNXTFCSA-N COc1ccc(/C=C/c2cc(OC)c(CC=C(C)C)c(O)c2C(=O)O)cc1 chembl_34, spark 5.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GVTAWVYBBHISNM-VMPITWQZSA-N COc1cc(/C=C/c2ccc(Cl)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 5.5 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UKWXNGQXYDESKD-VMPITWQZSA-N COc1cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 5.5 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QUWBPUXZKXOCQM-CMDGGOBGSA-N COc1cc(/C=C/c2cccc(F)c2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 6.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MFKZKBCPPHOYBX-MDZDMXLPSA-N COc1cc(/C=C/c2ccccc2F)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 6.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PLWNCIYTFYBLHZ-UHFFFAOYSA-N COc1cc(C)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 4.0 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +XDWPXHLEPLZIKA-VOTSOKGWSA-N COC(=O)c1c(/C=C/c2ccc(F)cc2F)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UPYJDHOYTVQONH-RMKNXTFCSA-N COC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UVJSXQFYANQCLO-VAWYXSNFSA-N COC(=O)c1c(/C=C/c2ccc(C)cc2)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YWJRKRZCFBMZPY-MDZDMXLPSA-N COC(=O)c1c(/C=C/c2cccc(F)c2)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XPDYDSQPCFQSLH-ZHACJKMWSA-N COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 5.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WOSRCOSQFVHRFX-ZZXKWVIFSA-N COc1ccc(/C=C/c2cc(OC)cc(O)c2C(=O)O)cc1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QIMJZYCZFCUBDB-WIOVDTPFSA-N CCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +PICDNGANOHNCPT-BQYQJAHWSA-N COc1cc(O)c(C(=O)O)c(/C=C/c2ccccc2)c1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WTUMSOUJLOIOFI-ZZXKWVIFSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1ccc(Cl)cc1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KBPPXNHYQKCDOH-VOTSOKGWSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1cccc(F)c1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IRIIZLHTKXQJOX-BQYQJAHWSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1ccccc1F chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RVUFOQGJUHERLT-CMDGGOBGSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1ccccc1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WVJJSTACRDCAMR-AATRIKPKSA-N COc1cc(/C=C/c2ccc(F)cc2F)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 6.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AZCVLZAZCNZVBP-VMPITWQZSA-N COc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 6.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VEXKMCNQARCKPW-CMDGGOBGSA-N COc1cc(/C=C/c2cccc(C#N)c2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34, spark 6.0 4.0 gram-positive +KJKZLEUJVCVLIR-MDZDMXLPSA-N COC(=O)c1c(/C=C/c2cccc(C#N)c2)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 gram-positive +BPRDAUZPXPJCHQ-MDZDMXLPSA-N COC(=O)c1c(/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AFVXHBUPFBKOBZ-RMKNXTFCSA-N COC(=O)c1c(/C=C/c2ccc(Cl)cc2)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QMJVZTQXRXTWRO-AATRIKPKSA-N COc1cc(O)c(C(=O)O)c(/C=C/c2cccc(F)c2)c1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JXPVPONHNCYDOL-ZZXKWVIFSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1ccc(C(F)(F)F)cc1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VTKOVOQBCQZBHT-JXMROGBWSA-N COC(=O)c1c(/C=C/c2ccc(OC)cc2)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GLPMVFGSRPALTC-QPJJXVBHSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1ccc(OC)cc1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VIFJIGAMXYFWTB-ONEGZZNKSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1ccc(F)cc1F chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JEHBAMMWLMHPDA-VAWYXSNFSA-N COC(=O)c1c(/C=C/c2ccccc2)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XYSTZUPEBJPBIP-ZHACJKMWSA-N COC(=O)c1c(/C=C/c2ccccc2F)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XAMZWEJBYUISJY-CMDGGOBGSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1ccc(C)cc1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WIAQRCGIXMEPKE-RMKNXTFCSA-N COC(=O)c1c(/C=C/c2ccc(F)cc2)cc(OC)c(CC=C(C)C)c1O chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UHDDCOBFFSGHKJ-VOTSOKGWSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1cc(OC)c(OC)c(OC)c1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NZZGZRYSEVYBMB-VOTSOKGWSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1cccc(C#N)c1 chembl_34, spark 4.0 4.0 gram-positive +FGHOOWCKIFEXRR-ZZXKWVIFSA-N COC(=O)c1c(O)cc(OC)cc1/C=C/c1ccc(F)cc1 chembl_34, spark 4.0 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZSAKFHKUBTUBSK-NGTUMBJYSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1OCc1ccc2ccccc2c1 chembl_34 6.0 [] [] [] gram-negative +YDYLISNLJUDIGF-GXDYCHSMSA-N CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IAINVOWNJORUDB-DMOQCNCNSA-N C[C@]12Cc3cnn(-c4ccncc4)c3C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO chembl_34 6.0 [] ['Steroids'] ['Terpenoids'] gram-positive +ISIMKBKTIVYXIT-DIGXQPPXSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3[C@@H](O)[C@@H]4O[C@@]45C[C@@H](OC(=O)[C@@H](N)[C@@H](OS(=O)(=O)O)C(C)C)CC[C@]5(C)[C@H]3CC[C@@]21C(=O)O chembl_34 7.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] fungi +VQNHAJBJTHDJJH-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NC(C)C)cc5[nH]4)cc3)[nH]c2c1.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] fungi +NOSSKBHHQORPPD-UHFFFAOYSA-N CN1CCCN=C1c1ccc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6C)cc5[nH]4)cc3)[nH]c2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CZXGARQIWBCVIL-UHFFFAOYSA-N N=C(NCCN1CCOCC1)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NCCN6CCOCC6)cc5[nH]4)cc3)[nH]c2c1.O=C(O)C(F)(F)F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HTSROEJWLZYBSB-UHFFFAOYSA-N CC1CNC(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NC(C)CN7)cc6[nH]5)cc4)[nH]c3c2)=N1.O=C(O)C(F)(F)F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DYFZIXZGBJMWPV-UHFFFAOYSA-N COCCNC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NCCOC)cc5[nH]4)cc3)[nH]c2c1.O=C(O)C(F)(F)F chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WHWHAYUDZOOSAO-UHFFFAOYSA-N N=C(NCCO)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NCCO)cc5[nH]4)cc3)[nH]c2c1.O=C(O)C(F)(F)F chembl_34 6.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SDXCUZUFILKLQE-UHFFFAOYSA-N N=C(NC1CCC(O)CC1)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NC6CCC(O)CC6)cc5[nH]4)cc3)[nH]c2c1.O=C(O)C(F)(F)F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UMBNNNAJCXLHDL-UHFFFAOYSA-N CN(C)CCNC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] fungi +WYPUWQLEMYDPLU-UHFFFAOYSA-N Cl.OCC1(CO)CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=NCC(CO)(CO)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DHFAAICHZJUWCO-UHFFFAOYSA-N Clc1c(-c2ccc(-c3[nH]c4cc(C5=NCCCN5)ccc4c3Cl)cc2)[nH]c2cc(C3=NCCCN3)ccc12.O=C(O)C(F)(F)F chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YWPQVAQVDIDVMO-UHFFFAOYSA-N Brc1c(-c2ccc(-c3[nH]c4cc(C5=NCCCN5)ccc4c3Br)cc2)[nH]c2cc(C3=NCCCN3)ccc12.O=C(O)C(F)(F)F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YDMLPPRNJNFGPS-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4c[nH]c5cc(C6=NCCCN6)ccc45)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YFCNIOBYOQUTFG-UHFFFAOYSA-N c1cc2[nH]c(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)cc3)cc2cc1C1=NCCCN1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JOUJDPBLPBFCIV-UHFFFAOYSA-N O=C(O)C(F)(F)F.c1cc2cc(-c3ccc(-c4nc5ccc(C6=NCCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KAKBEURFNRMVJJ-UHFFFAOYSA-N O=C(O)C(F)(F)F.c1cc2cc(-c3ccc(-c4cn5ccc(C6=NCCCN6)cc5n4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UBNIHNGORLSKRT-UHFFFAOYSA-N O=C(O)C(F)(F)F.c1cc2cc(-c3ccc(-c4cn5cc(C6=NCCCN6)ccc5n4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QZCHEVPTTHNDQS-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +NNSNRCSKMZTATQ-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCCN6)cc5o4)cn3)[nH]c2cc1C1=NCCCN1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BRGLWNFTZAWEEF-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)nc3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NLRUPOVOHNMUPF-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCCN6)cc5o4)nc3)oc2cc1C1=NCCCN1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +SAWIZFOYDXWSEV-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4ccc5nc(C6=NCCCN6)cn5c4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WANAGECXWRPYKS-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4ccn5cc(C6=NCCCN6)nc5c4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PCMZOIYTNGLVLS-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4ccc5cc(C6=NCCCN6)oc5c4)cc3)[nH]c2cc1C1=NCCCN1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +DCWXLRCAPMKKMI-UHFFFAOYSA-N CC(=O)O.c1cn2cc(-c3ccc(-c4ccc5cc(C6=NCCCN6)[nH]c5c4)cc3)nc2cc1C1=NCCCN1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BLLISCKBOGHLSX-UHFFFAOYSA-N CC(=O)O.c1cn2cc(-c3ccc(-c4ccc5cc(C6=NCCCN6)oc5c4)cc3)nc2cc1C1=NCCCN1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HPSPMRVJDPICOJ-UHFFFAOYSA-N CC(=O)O.c1cc2nc(-c3ccc(-c4ccc5cc(C6=NCCCN6)oc5c4)cc3)cn2cc1C1=NCCCN1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +AJFJWBKDOHLTMP-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc(-c4ccc5nc(C6=NCCCN6)cn5c4)cc3)oc2cc1C1=NCCCN1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +UOUXOTDNULDCCB-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc4cc(C5=NCCCN5)[nH]c4c3)oc2cc1C1=NCCCN1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +DSRSXNAHHHHIEE-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc4cc(C5=NCCCN5)[nH]c4c3)sc2cc1C1=NCCCN1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HFHVGERHPYCTRB-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc4cc(C5=NCCCN5)oc4c3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XYHZMCUUPZVXJM-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc4oc(C5=NCCCN5)cc4c3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FRVGIESJDLXPNV-UHFFFAOYSA-N CC(=O)O.c1cc2cc(-c3ccc4nc(C5=NCCCN5)cn4c3)[nH]c2cc1C1=NCCCN1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XDRYMKDFEDOLFX-UHFFFAOYSA-N N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +ZYWKQKQEAVWKHD-ZCYQVOJMSA-N COc1cc([C@@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O[C@H]2CO)ccc1O chembl_34 7.0 ['Flavones', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VSHVGAUGDJWOFM-VQHVLOKHSA-N COc1cc(C(=O)/C=C/c2cc(O)ccc2O)c(O)c2c1OC(C)(CCC=C(C)C)C=C2 chembl_34, spark 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NEMLHYXHONIVLM-ZHACJKMWSA-N COc1cc(C(=O)/C=C/c2cccc(O)c2O)c(O)c2c1OC(C)(CCC=C(C)C)C=C2 chembl_34, spark 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LFRPJDOOHUTCTH-JNTZLSNWSA-N CCC(C)CC(C)CCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1 chembl_34 5.0 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ZJBYJHYERISUES-SMHJRWHVSA-N CCC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1 chembl_34 4.5 4.5 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +LYIVAGZTKDASCE-YGRYCGGZSA-N CCCCCCCCCCCCNC(=O)[C@H](CC(=O)O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-KNUQQKIOSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-SVSHJQKYSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-KCJXOFSESA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1 chembl_34 3.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-YKYUJCGHSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1 chembl_34 3.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-FJHOVGHTSA-N CCCCCCCCCCCCNC(=O)[C@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MASOKCCEVQELSY-SFWZGZGESA-N CCCCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LCXZJWZQHMZTRX-DQEYMECFSA-N CC(C)=CCc1c(C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2C(=O)OC(C)(C)C)c2ccccc2n1C(=O)OC(C)(C)C chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +UVFKCBGMNYWBCA-BVSLBCMMSA-N COc1ccc2c3c(n(C(=O)OC(C)(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3 chembl_34 5.5 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ZDACRNZBFJOLTC-NPPUSCPJSA-N CCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XLUAWXQORJEMBD-YUMQZZPRSA-N CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SZJNCZMRZAUNQT-IUCAKERBSA-N CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +LSGOTAXPWMCUCK-RYUDHWBXSA-N O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QZBUWPVZSXDWSB-RYUDHWBXSA-N O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YMBWWWKPLURITN-RDJZCZTQSA-N CC(C)(C)OC(=O)n1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccccc21 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +RYFZBPVMVYTEKZ-KBPBESRZSA-N O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 chembl_34 5.0 ['Dipeptides', 'Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FEHKKPAPSITQRN-UHFFFAOYSA-N O=C(NCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccc(C(=O)NCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1 chembl_34, spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GGGZEPCHYDGTRL-UHFFFAOYSA-N Cc1cc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1 chembl_34, spark 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DHLZPUWNKLUKDA-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOCCOCCOCCOCCOCCOCCOCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O chembl_34, spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +LETCSRYSCOXWIW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOCCOCCOCCOCCOCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O chembl_34, spark 5.5 6.0 [] [] ['Alkaloids'] gram-negative +FTUAWJQTPMIGAA-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)OCCOCCOCCOC(=O)N4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +NVXUHQITSLVJCY-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOCCOCCOCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +SHPVNYOMMYKXRR-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOCCOCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O chembl_34, spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NKOZNINTNQIKFF-UHFFFAOYSA-N O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)NCCOCCOCCNC(=O)CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ANCSXDHJWWUFMN-UHFFFAOYSA-N O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)NCCOCCNC(=O)CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UTTFLOMEJOPPOK-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)NCCOCCOCCNC(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JVCIWFRBOXGXAW-UHFFFAOYSA-N CN(CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 5.5 6.75 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SLJYWZHUJVIBIQ-UHFFFAOYSA-N C=CCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HWHYRDNDRTWFPC-UHFFFAOYSA-N O=C(NCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccc(C(=O)NCCCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1 chembl_34, spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VEDLPUCRYQSTCU-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOCCOCCOc4ccc5ccc(=O)oc5c4)CC3)c(F)cc2c1=O chembl_34, spark 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SQBJAHAACMVOOI-UHFFFAOYSA-N C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WEXPCCREBMYLHY-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)NCCCN1CCN(CCCNC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC1 chembl_34, spark 4.5 4.75 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JMIUYBDJKVWMRV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(C(=O)N5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)c4)CC3)c(F)cc2c1=O chembl_34, spark 6.5 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NWDGSMNWLKKDSV-UHFFFAOYSA-N CC(C)(C)OC(=O)NCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 6.0 5.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XHQGUSHRLLETAZ-WHDUELSGSA-N COc1ccc2ncc(F)c(C[C@H](O)C3CCC(NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZPDCDERNEKWERG-SZSCYUJKSA-N COc1ccc2ncc(F)c(C[C@H](O)C3CCC(NCc4nc5c(cc4OC)OCC(=O)N5)CO3)c2n1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VTNOSRSUFIHNJO-BALUQIDSSA-N COc1ccc2ncc(F)c(C[C@H](O)C3CCC(NCc4nc5c(cc4F)OCC(=O)N5)CO3)c2n1 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +WLEYNTYCJZCVJM-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(N(C)C(=O)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JUXXIYAVSKUWCR-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NC(=O)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XKABRHVNAYURJZ-UHFFFAOYSA-N COC(=O)N(Cc1ccc2c(n1)NC(=O)CO2)C12CCC(CCc3c(F)cnc4ccc(OC)nc34)(CC1)OC2 chembl_34, spark 4.0 4.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OMACOKVQYCDGSH-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(N(C)Cc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BGTUUOBDDMDNLS-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)N(C)C(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UFQVBVOIBAJBPA-UHFFFAOYSA-N CCOC(=O)C1(C)Oc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC)nc56)(CC3)OC4)nc2NC1=O chembl_34, spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VSAIRVCHLGIPAP-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5Cl)OCC(=O)N6)(CC3)CO4)c2n1 chembl_34, spark 7.5 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OPZVIMZOOQSEBS-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5F)OCC(=O)N6)(CC3)CO4)c2n1 chembl_34, spark 7.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZPYGDHAVJGCFZ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5OC)OCC(=O)N6)(CC3)CO4)c2n1 chembl_34, spark 5.5 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VWEJDPREEVXNAL-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5C)OCC(=O)N6)(CC3)CO4)c2n1 chembl_34, spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UAHOKMYVVUXBQX-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5cc(C)c6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FBCAMKKSSNNCKU-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5C)OCC(=O)N6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.5 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JCEAARQXPIVTFY-UHFFFAOYSA-N CCc1c(CNC23CCC(CCc4c(F)cnc5ccc(OC)nc45)(CC2)OC3)nc2c(c1C)OCC(=O)N2 chembl_34, spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RXGAXXKHFJIDPU-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5C(C)C)OCC(=O)N6)(CC3)CO4)c2n1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +JSEMNTBLXZENFJ-UHFFFAOYSA-N C=Cc1c(CNC23CCC(CCc4c(F)cnc5ccc(OC)nc45)(CC2)OC3)nc2c(c1C)OCC(=O)N2 chembl_34, spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UAKHGHPUFYJSQX-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5F)OCC(=O)N6)(CC3)CO4)c2n1 chembl_34, spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XDXSAIOLICXENL-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)C(C)O6)(CC3)CO4)c2n1 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +UMFSNZYQXHHMNL-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)C(C)(C)O6)(CC3)CO4)c2n1 chembl_34, spark 6.0 6.25 [] [] ['Alkaloids'] gram-negative +FCFFPHYGXZDPPF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC4CO4)CC3)cc21 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +YUPLQRKRKIAEOR-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O chembl_34 5.0 6.0 6.0 [] [] ['Alkaloids'] fungi +ZVVJEKAWOMZLKQ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(NC3CCN(CC4CO4)C3)c(F)cc2c1=O chembl_34 7.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZFTADACEXQUZCS-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4c([N+](=O)[O-])cnc4C)CC3)cc21 chembl_34 5.0 5.0 4.0 gram-positive +RBEQDGPAOXBKAO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4c(C)nc(N5CCCC5)c4[N+](=O)[O-])CC3)cc21 chembl_34 4.0 4.0 5.0 fungi +JSLXNONCLXTWKS-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21 chembl_34 4.0 4.0 4.0 fungi +CQEXLADBIZWNOL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4c(C)nc(N5CCOCC5)c4[N+](=O)[O-])CC3)cc21 chembl_34 4.5 4.0 5.0 fungi +CGDISPHEYBMYCR-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 4.0 gram-positive +KHAQDWLTFFTJOA-UHFFFAOYSA-N Cc1nc(N2CCCC2)c([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 4.0 4.0 fungi +OHGPCSBRCACARF-UHFFFAOYSA-N Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 4.0 4.0 fungi +POSRLDSGHVUXGD-UHFFFAOYSA-N Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1CC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 5.0 fungi +FHJPTGUAWPLSFX-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 7.0 6.0 5.0 gram-positive +GLSUSIOAGLEIOF-UHFFFAOYSA-N Cc1nc(N2CCCC2)c([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 6.0 5.0 6.0 fungi +GJBGGMCYGKQKKZ-UHFFFAOYSA-N Cc1nc(N2CCCCC2)c([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.5 5.0 5.0 gram-positive +BIKDHMGFAWTMRM-UHFFFAOYSA-N Cc1nc(N2CCOCC2)c([N+](=O)[O-])n1CC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 6.5 6.0 6.0 gram-positive +PXRGVDMERQJUPC-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1c(S)nc2ccc(OC(F)F)cc21 chembl_34 5.0 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QZMGMRZNPYODDK-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1c(S)nc2ccccc21 chembl_34 5.0 5.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UIWHHHTUKRPEDK-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1COCc1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LFFWBZYALSDDGT-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1COc1cc(OC)c(C=O)c(OC)c1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +OYTYTNFJYGAMLD-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1COc1ccc(C=O)cc1OC chembl_34 4.0 4.0 4.0 [] [] [] fungi +YNMJEUDHBPMRDZ-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1COc1ccc(C=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +DVWAZVHFKDBHPU-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1COc1ccccc1C=O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SGRMXWWWIUQBSD-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1COCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +WEGJPEXJVNTFOV-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2cc([N+](=O)[O-])ccc21 chembl_34 4.5 5.0 4.0 gram-negative +AFGWQMVVPLDMNR-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2cc(C)ccc21 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RKEAOONYHFAHBP-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1c(Cl)nc2ccccc21 chembl_34 4.5 4.5 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ACJFLLGRMFZZLW-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1cnc2ccccc21 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GBOBHDKFANTRAN-UHFFFAOYSA-N CC(C)(O)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DBSWTWPDQCRYPY-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCOCCO)nc56)(CC3)OC4)nc2N1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ATODYUVMSIEGRJ-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCCCCO)nc56)(CC3)OC4)nc2N1 chembl_34, spark 6.5 5.75 [] [] ['Alkaloids'] gram-positive +GXTVQPOIAIZQBV-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCCCO)nc56)(CC3)OC4)nc2N1 chembl_34, spark 6.5 5.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DDGUECXQOLRLTK-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCCO)nc56)(CC3)OC4)nc2N1 chembl_34, spark 7.5 5.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HBISBEJOUCABCD-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCO)nc56)(CC3)OC4)nc2N1 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LEILKPWPQRGPQQ-UHFFFAOYSA-N COCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OGRDPXKCFUNCDF-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC(F)F)nc56)(CC3)OC4)nc2N1 chembl_34, spark 7.5 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FNMQWAJVVVNDOF-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC(F)(F)F)nc56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YBNJBOFVFABRQR-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC7CCC7)nc56)(CC3)OC4)nc2N1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +UOTDABQSENKCSO-UHFFFAOYSA-N C=CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GHXUKKLUMMZDFG-UHFFFAOYSA-N CC(C)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RSYMUBMANIUBDQ-UHFFFAOYSA-N CC(C)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRICKAAZQBDHJM-UHFFFAOYSA-N CC(C)Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UCFIRUNAQQQREZ-UHFFFAOYSA-N CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GOSJYGIGXHPKNH-ZJOVHXHXSA-N O=C1COc2ccc(CNC34CCC([C@@H](O)Cc5c(F)cnc6ccc(OCCCO)nc56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RAABKQRUDXNJMT-HTFLBPPUSA-N O=C1COc2ccc(CNC34CCC([C@@H](O)Cc5c(F)cnc6ccc(OCCO)nc56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ISSPJNHSXREIMX-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCc7cc(=O)c(O)c[nH]7)nc56)(CC3)OC4)nc2N1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PPPQBGNVVDZAFH-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCc7cc(=O)c(O)c[nH]7)nc56)(CC3)OC4)nc2N1 chembl_34, spark 4.5 5.5 [] [] ['Alkaloids'] gram-negative +ATPGZRKICBQLSQ-UHFFFAOYSA-N NC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +MFNVOCAEZQBGRD-UHFFFAOYSA-N CNC(=O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LIRNZJCTRSWRJY-UHFFFAOYSA-N CN(C)C(=O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +LKKIXTRVSFNACN-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC7(C(=O)O)CC7)nc56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SDQZRJQWIQHIKN-UHFFFAOYSA-N COC(=O)C1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1 chembl_34, spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VATRZDWMOKJFRC-AGBDBUHGSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@@H]7C(=O)O)nc56)(CC3)OC4)nc2N1 chembl_34 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CXGFHAFDFOMUEC-NFDUJVPWSA-N COC(=O)[C@H]1C[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VATRZDWMOKJFRC-JEKTTYBVSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@H]7C(=O)O)nc56)(CC3)OC4)nc2N1 chembl_34 7.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CSTGEWWOGMITFK-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCCC(F)(F)C(=O)O)nc56)(CC3)OC4)nc2N1 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +ONRUYAGLGNLXKI-UHFFFAOYSA-N CCOC(=O)C(F)(F)CCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +LLQTWPUPOTXGPN-UHFFFAOYSA-N O=C(O)CCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.0 5.25 [] [] ['Alkaloids'] gram-positive +FBXMQLGXPQSALD-UHFFFAOYSA-N COC(=O)CCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +IUHQCBLXDNGGHW-UHFFFAOYSA-N O=C(O)CCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AUMKIRNMXZPPIG-UHFFFAOYSA-N CCOC(=O)CCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.0 5.5 [] [] ['Alkaloids'] gram-positive +UCZLNKKAXJHWOE-UHFFFAOYSA-N O=C(O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OVFYQUXTBGMJAZ-UHFFFAOYSA-N CCOC(=O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HGPBSZHFLNTGOF-UHFFFAOYSA-N N#CC1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1 chembl_34, spark 6.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RGHWQSMOWWEXGJ-UHFFFAOYSA-N N#CCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.25 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KESCQHRERZJXIQ-IKVKQZFLSA-N N[C@@H]1C(=O)NC[C@H]1Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XZAFVLBTLMVRHM-FADHPGOYSA-N N[C@H]1C(=O)N[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DFTZBCABZMFRQY-UHFFFAOYSA-N NCC(O)COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RAACSHYFBZCXSM-PSIJGNRBSA-N N[C@H]1CO[C@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RAACSHYFBZCXSM-AUHLQLFFSA-N N[C@@H]1CO[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RAACSHYFBZCXSM-NZFVVWBWSA-N N[C@H]1CO[C@@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RAACSHYFBZCXSM-LDMUXNMWSA-N N[C@@H]1CO[C@H]1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HELKSLAMYBXCSD-AUHLQLFFSA-N N[C@@H]1COC[C@H]1Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.25 [] [] ['Alkaloids'] gram-positive +HELKSLAMYBXCSD-PSIJGNRBSA-N N[C@H]1COC[C@@H]1Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HELKSLAMYBXCSD-UHFFFAOYSA-N NC1COCC1Oc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UQVNDLXCWMYEIP-UHFFFAOYSA-N NC1CC1COc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 6.25 [] [] ['Alkaloids'] gram-positive +BLMUTZYJPAPONW-UHFFFAOYSA-N NC1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +DZQFDSBQRPUTFZ-UHFFFAOYSA-N NCC1(COc2ccc3ncc(F)c(CCC45CCC(NCc6ccc7c(n6)NC(=O)CO7)(CC4)CO5)c3n2)CC1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VUFOAJNCCLDYIJ-UHFFFAOYSA-N NCCCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PPLZYPDLRUCVGQ-UHFFFAOYSA-N NCCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UZTUCRSUEBSPQL-UHFFFAOYSA-N NCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SZLKARMZUAFJQJ-UHFFFAOYSA-N NCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JLRJCUORJXSDCV-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC7CC(O)CC(O)C7)nc56)(CC3)OC4)nc2N1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +GBJOVRXLTKZGFS-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC7(O)COC7)nc56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JOKWCJAAARDAIH-KRFKKBNMSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@H]7C[C@@H](O)[C@@H](O)C7)nc56)(CC3)OC4)nc2N1 chembl_34, spark 6.5 5.75 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JOKWCJAAARDAIH-CIHMTIACSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC[C@@H]7C[C@@H](O)[C@@H](O)C7)nc56)(CC3)OC4)nc2N1 chembl_34, spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SRFDOXHDVGOKQO-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC(CO)CO)nc56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ITDGSGSKYMTULC-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC(O)CO)nc56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LDCYXCYVKCIBDF-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OCC7(CO)CC7)nc56)(CC3)OC4)nc2N1 chembl_34, spark 6.5 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DBECRELNMQGQOD-ZIJANGFLSA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)CCC[C@]23C)C1 chembl_34 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DUEINKIQNGZKPL-WKWVNEEDSA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1 chembl_34 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZVKBJXXKDSPJNG-KKGILWHXSA-N C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@]2(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SDJTZYASSQJSSA-PKNYZFSSSA-N C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@]2(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O chembl_34 6.0 4.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PSGHSHHNLUFFTL-MDODBHBISA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@]1(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@]2(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WMFWHXQAFXZNQW-MDODBHBISA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@]1(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@]2(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34, spark 5.0 4.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RDBSIZZCNDONCF-MDODBHBISA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@]1(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@]2(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O chembl_34 5.5 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PVJHYRKGPXHOAN-DCNPEUSUSA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@]1(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@]2(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O chembl_34, spark 5.5 4.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CHAOVAYIJCDLCA-WRQVQMILSA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@]1(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O chembl_34, spark 4.5 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FKTZDJXWIOHTJY-CRSSMBPESA-N CCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1 chembl_34 4.5 [] [] [] gram-positive +AYRXWWZBCRQBGX-ZLOLNMDISA-N CCCCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1 chembl_34 4.5 [] [] ['Fatty acids'] gram-positive +NNSIAUPOTYRIHQ-BMXMUORJSA-N CCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1 chembl_34 4.5 [] [] [] gram-positive +NNSIAUPOTYRIHQ-XNBWIAOKSA-N CCCCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 chembl_34 4.5 [] [] [] gram-positive +FKTZDJXWIOHTJY-YMQHIKHWSA-N CCCCCCCCCCCCOCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1 chembl_34 5.0 [] [] [] gram-positive +QJUCQCFVUOQDQP-QMMMGPOBSA-N O=C(O)c1cn2c3c(c(N4CCC4)c(F)cc3c1=O)OC[C@@H]2CF chembl_34, spark 6.5 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HFUAQBGDSDQTRD-IUCAKERBSA-N O=C(O)c1cn2c3c(c(N4CC[C@H](O)C4)c(F)cc3c1=O)OC[C@@H]2CF chembl_34, spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +HFUAQBGDSDQTRD-DTWKUNHWSA-N O=C(O)c1cn2c3c(c(N4CC[C@@H](O)C4)c(F)cc3c1=O)OC[C@@H]2CF chembl_34, spark 6.5 6.5 [] [] ['Alkaloids'] gram-positive +DHTPFPRGSXQAAO-VIFPVBQESA-N O=C(O)c1cn2c3c(c(N4CCC(O)CC4)c(F)cc3c1=O)OC[C@@H]2CF chembl_34, spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IKEZSQBAUPXJOR-ZETCQYMHSA-N C[C@H]1COc2c(N3CC(O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.5 6.5 [] [] ['Alkaloids'] gram-positive +RZBSDYKKIFEMRT-OZZZDHQUSA-M C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[K+] chembl_34 5.0 6.0 gram-negative +DAXDYECLQSQEIR-OZZZDHQUSA-M C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[Na+] chembl_34 5.5 7.0 gram-negative +PLQUYSJJRBURSL-OZZZDHQUSA-N C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WWTBCFMMTAJQMS-IUCAKERBSA-N C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.0 6.75 [] [] ['Alkaloids'] gram-negative +WWTBCFMMTAJQMS-DTWKUNHWSA-N C[C@H]1COc2c(N3CC[C@@H](O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 6.5 6.5 [] [] ['Alkaloids'] gram-positive +DGPRWALTTNGOEZ-FVGYRXGTSA-M C[C@H]1COc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[K+] chembl_34 6.5 6.0 gram-positive +QHEIAPQCSNNQEF-FVGYRXGTSA-M C[C@H]1COc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23.[Na+] chembl_34 6.5 6.0 gram-positive +ISZZXZLQNWMWHH-UPUKGVJWSA-N C[C@H]1COc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.N=C(N)NCCC[C@H](N)C(=O)O.O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +DEHJWWJQQLLGDO-VIFPVBQESA-N C[C@H]1COc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +FYYACQQSYSDVJB-UHFFFAOYSA-N O=c1[nH]nnn1-c1ccccc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GGZHVNZHFYCSEV-UHFFFAOYSA-N Sc1nnnn1-c1ccccc1 chembl_34 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XVOYGQBDUKBDHE-UHFFFAOYSA-N O=c1n(CO)nnn1-c1ccccc1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BTUJSUDWUWIQPV-UHFFFAOYSA-N OCn1nnn(-c2ccccc2)c1=S chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +SAEAXXSBOPQYSF-UHFFFAOYSA-N CC(=O)OCn1nnn(-c2ccccc2)c1=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NZGHWTZEOAOLAP-UHFFFAOYSA-N CC(=O)OCn1nnn(-c2ccccc2)c1=S chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZZEPFFJCNRUHDM-UHFFFAOYSA-N CCOC(=O)CSc1nnnn1-c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WBYRHCZJUQDDLU-UHFFFAOYSA-N O=C(O)CCC(=O)OCn1nnn(-c2ccccc2)c1=S chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YKTAROLSQHWOEW-UHFFFAOYSA-N O=c1n(CCO)nnn1-c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XHWRNLXBOAVDGX-UHFFFAOYSA-N CC(=O)OCCn1nnn(-c2ccccc2)c1=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +COTQDURISRILOR-CQSZACIVSA-N CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OP(=O)(O)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1 chembl_34 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RXSGZQGAXWCSBI-LYKPNPRHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 [] [] [] gram-positive +DWCOZJLJUSYPPC-LYKPNPRHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(=O)n2C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FGUUGCOJTWUHHZ-LYKPNPRHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(OC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +GUVBGAAMUUDQHR-HQLHNDLESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(O)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YXQXDXAHCSEVSD-AAPWSNQDSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O.O=C(O)/C=C/C(=O)O chembl_34 6.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FBNFTZUMJCRCGQ-FUTPLSSRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC(=O)[C@H](N)C(C)C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FBNFTZUMJCRCGQ-SGCHSHFWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC(=O)[C@@H](N)C(C)C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YMXLVYNCDGVOPW-ROAHJFGKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC(=O)[C@H]3CCCCN3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YMXLVYNCDGVOPW-ZPVBSADASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(NC(=O)[C@@H]3CCCCN3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SNULQJQARNMXCC-UBULBGNSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(Nc3ccc(OC)cc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GURUHEOURAJRKH-DZENNJKCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(Nc3ccc(C)cc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LMXACVFDIFLVGR-AYJSLIEZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(O)cc(Nc3cccc(Cl)c3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 4.0 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +BXIIDDHHSRQLLO-PQNMDKLMSA-N Cc1c(O)cc2c3c1[C@H](C)[C@@H](C)O[C@@H]3C[C@H](c1ccc(O)cc1)O2 chembl_34 5.0 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +VLLDKCORIPYEDM-ILKIAPMBSA-N COc1cc([C@H]2C[C@H]3O[C@H](C)[C@@H](C)c4c(C)c(O)cc(c43)O2)ccc1O chembl_34 5.0 5.5 ['Azaphilones'] ['Chromanes'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +PPEPKULENIXILK-IYSWYEEDSA-N Cc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)OC2=O chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +FBOVTDAGJUPFFR-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(Cl)c(F)c1 chembl_34 6.0 5.0 gram-positive +YSNRZULKXCQSPR-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cc(Cl)ccc1Cl chembl_34 6.0 5.5 gram-positive +LTLKNLKHNBKXMB-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(Cl)c(Cl)c1 chembl_34 6.0 6.0 gram-positive +UGIWIRLEDSKWGU-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(F)c(F)c1 chembl_34 5.0 4.0 gram-positive +WUPLUWMVYPZJNY-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1c(F)cccc1F chembl_34 5.0 4.0 gram-positive +LEQHZQFAIVHESH-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(C(F)(F)F)cc1 chembl_34 5.0 4.0 gram-positive +VGDZQKJFVVZGBD-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cccc(C(F)(F)F)c1 chembl_34 4.0 4.0 gram-positive +YZFRJZCIUUKPIK-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccccc1C(F)(F)F chembl_34 4.0 4.0 gram-positive +GRZJHWVDTMQERG-UHFFFAOYSA-N COc1ccc(COc2ccccc2C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1 chembl_34 6.0 5.0 gram-positive +WHPKOHPIQZJUFE-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(C(C)C)cc1 chembl_34 6.0 5.0 gram-positive +LJYDCJWQJKECHR-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccccc1 chembl_34 5.0 4.5 gram-positive +JVRJBWGKKRDQQM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccccc1F chembl_34 5.0 4.0 gram-positive +ZIIZGWNGNNHUQM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cccc(F)c1 chembl_34 5.0 4.0 gram-positive +CPUYSCFQINMXCX-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(F)cc1 chembl_34 5.0 5.0 gram-positive +SHCMONFKUMNDSZ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cccc(Cl)c1F chembl_34 6.0 5.0 gram-positive +QSRKGEZDKJBIIY-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cc(F)c(F)c(F)c1 chembl_34 5.0 4.0 gram-positive +KUTFYJYUYWTRBD-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1c(F)c(F)c(F)c(F)c1F chembl_34 4.0 4.0 gram-positive +RFFKWXLMLGYNDQ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccccc1Cl chembl_34 5.0 5.0 gram-positive +LISKUZWFBOOMGW-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cccc(Cl)c1 chembl_34 5.0 5.0 gram-positive +SFIZXPINBGIILM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(Cl)cc1 chembl_34 5.0 5.0 gram-positive +VQCDVGPRZFPQGO-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1ccc(Br)cc1 chembl_34 5.0 5.0 gram-positive +MXSQYFGPDYJNAB-UHFFFAOYSA-N Cc1ccc(COc2ccccc2C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1 chembl_34 6.0 5.0 gram-positive +OBQIAPNWFNBHCN-UHFFFAOYSA-N Cc1cc(C)cc(COc2ccccc2C(=O)OCCn2c([N+](=O)[O-])cnc2C)c1 chembl_34 6.0 5.0 gram-positive +YJNSVCKFZVQZFZ-UHFFFAOYSA-N COc1ccc(-c2cc(-c3cc4c(ccc5ccccc54)oc3=O)nc(Cc3ccc(F)cc3)n2)cc1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +OTJYYEPDARIPAU-UHFFFAOYSA-N COc1cccc(-c2cc(-c3cc4c(ccc5ccccc54)oc3=O)nc(Cc3ccc(F)cc3)n2)c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RMXSMAHMWGHIQD-UHFFFAOYSA-N COc1ccccc1-c1cc(-c2cc3c(ccc4ccccc43)oc2=O)nc(Cc2ccc(F)cc2)n1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +PNFKOJCZXAOKNO-UHFFFAOYSA-N O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(Br)cc2)nc(Cc2ccc(F)cc2)n1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MZBZCIJCLSZGMH-UHFFFAOYSA-N O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2cccc(Br)c2)nc(Cc2ccc(F)cc2)n1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IFRTXRBMFLLBIT-UHFFFAOYSA-N O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(Cl)cc2)nc(Cc2ccc(F)cc2)n1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NXHHWNDQJPZHHV-UHFFFAOYSA-N O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2cccc(Cl)c2)nc(Cc2ccc(F)cc2)n1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +XVJIHJLUSGGIAV-UHFFFAOYSA-N O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc([N+](=O)[O-])cc2)nc(Cc2ccc(F)cc2)n1 chembl_34 6.0 acid-fast +HPGNUFBRHYPYBB-UHFFFAOYSA-N O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2cccc([N+](=O)[O-])c2)nc(Cc2ccc(F)cc2)n1 chembl_34 6.0 acid-fast +UBTLVKWUUAFFQU-UHFFFAOYSA-N O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccccc2[N+](=O)[O-])nc(Cc2ccc(F)cc2)n1 chembl_34 5.0 acid-fast +GLBQIIGDOQAELD-UHFFFAOYSA-N O=C1Nc2c(Br)cccc2/C1=N/NC(=S)Nc1cccc(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SEVQGHVEQMIGHH-UHFFFAOYSA-N O=C1Nc2c(Br)cccc2/C1=N/NC(=S)Nc1cccc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FLZZANGNXWWESQ-UHFFFAOYSA-N O=C1Nc2c(Br)cccc2/C1=N/NC(=S)Nc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UJGUFTLBPOHMBE-UHFFFAOYSA-N COc1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Br)cccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SYXVNBLXTKEVLK-UHFFFAOYSA-N O=C1Nc2c(I)cccc2/C1=N/NC(=S)Nc1ccccc1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IOHFJFAPUTVSNG-UHFFFAOYSA-N Cc1ccccc1NC(=S)N/N=C1\C(=O)Nc2c(I)cccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZWYMTUGTXFFDID-UHFFFAOYSA-N O=C1Nc2c(I)cccc2/C1=N/NC(=S)Nc1cccc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RDWZXUZBOXLATH-UHFFFAOYSA-N Cc1cccc(NC(=S)N/N=C2\C(=O)Nc3c(I)cccc32)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FFPRROAYAGIRAK-UHFFFAOYSA-N O=C1Nc2c(I)cccc2/C1=N/NC(=S)Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LHXIJSYKDSHHIJ-UHFFFAOYSA-N O=C1Nc2c(I)cccc2/C1=N/NC(=S)Nc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YLFWYOXJNBHUPB-UHFFFAOYSA-N Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3c(I)cccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LXMORJCXJMRQSU-UHFFFAOYSA-N O=C1Nc2c(I)cccc2/C1=N/NC(=S)Nc1cccc(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GZTONWYANRNQIA-UHFFFAOYSA-N O=C1Nc2c(I)cccc2/C1=N/NC(=S)Nc1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LARNVGRZXQXEBE-UHFFFAOYSA-N O=C1Nc2c(F)cccc2/C1=N/NC(=S)Nc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FPGWISZQVORQDT-UHFFFAOYSA-N O=C1Nc2c(Cl)cccc2/C1=N/NC(=S)Nc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MVODRQMMODYNQG-UHFFFAOYSA-N O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)Nc1ccc(F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +BAWUQKOBWWQNTC-UHFFFAOYSA-N O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)Nc1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UQKIGPKUMOAJSM-UHFFFAOYSA-N O=C1Nc2c(Br)cc([N+](=O)[O-])cc2/C1=N/NC(=S)Nc1ccc(F)cc1 chembl_34 6.0 gram-positive +GSMVVGKPNQDCDE-UHFFFAOYSA-N O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VFNGPRGMGIVBCB-UHFFFAOYSA-N O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccccc1 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GJKXGAPWNFZIEX-UHFFFAOYSA-N O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +VPAUZJZZDNMOCJ-UHFFFAOYSA-N O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=S)Nc1ccc(F)cc1 chembl_34 5.0 [] [] [] gram-positive +GGDZELAHROKTDQ-UHFFFAOYSA-N O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=S)Nc1ccc(F)cc1 chembl_34 5.0 gram-positive +UBBTYXQODIBWEP-UHFFFAOYSA-N O=C1Nc2c(Cl)cccc2/C1=N/NC(=S)Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BPZFPAFRIXSLIS-UHFFFAOYSA-N Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Cl)cccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KEVZUMBJYMMKFD-UHFFFAOYSA-N Cc1ccccc1NC(=S)N/N=C1\C(=O)Nc2c(Cl)cccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DYSNSVAWBORUIT-UHFFFAOYSA-N COc1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Cl)cccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AJJFWFINUMZFLG-UHFFFAOYSA-N O=C1Nc2c(Cl)cccc2/C1=N/NC(=S)Nc1cccc(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OEGFXTKECOLZAE-UHFFFAOYSA-N COc1ccc(NC(=S)N/N=C2\C(=O)Nc3c(F)cccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VKJWZCLSGWIVMS-UHFFFAOYSA-N O=C1Nc2c(F)cccc2/C1=N/NC(=S)Nc1cccc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QKROCCHYRKRXRE-UHFFFAOYSA-N O=C1Nc2c(F)cccc2/C1=N/NC(=S)Nc1cccc(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DKYAGUWJWLJMIX-UHFFFAOYSA-N COc1cccc(NC(=S)N/N=C2\C(=O)Nc3c(Cl)cccc32)c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NBLPCNZOAWIPRG-UHFFFAOYSA-N O=C1Nc2c(Cl)cccc2/C1=N/NC(=S)Nc1cccc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AHYVJCUGYRMBBC-UHFFFAOYSA-N COc1cccc(NC(=S)N/N=C2\C(=O)Nc3c(Br)cccc32)c1 chembl_34 6.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UCZPALPCUXWLSU-UHFFFAOYSA-N Cc1ccccc1NC(=S)N/N=C1\C(=O)Nc2c(Br)cccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JDWZCTRTIQNZTC-UHFFFAOYSA-N Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Br)cccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UQUFWUWMWALKEM-UHFFFAOYSA-N COc1cccc(NC(=S)N/N=C2\C(=O)Nc3c(F)cccc32)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UQRGNSNCEMHDOD-UHFFFAOYSA-N Cc1cccc(NC(=S)N/N=C2\C(=O)Nc3c(F)cccc32)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZFEVGDWZNRFLOP-UHFFFAOYSA-N O=C1Nc2c(F)cccc2/C1=N/NC(=S)Nc1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZUHBDGCSMUJHQP-UHFFFAOYSA-N Cc1ccccc1NC(=S)N/N=C1\C(=O)Nc2c(F)cccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PADAKSVEACOYRL-UHFFFAOYSA-N Cc1cccc2c1NC(=O)/C2=N\NC(=S)Nc1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QARWZVPHOCNBCM-UHFFFAOYSA-N Cc1cccc2c1NC(=O)/C2=N\NC(=S)Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HABJFRWMIXSTDM-UHFFFAOYSA-N Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3c(C)cccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WGNRODCLUZLRJM-UHFFFAOYSA-N O=C1Nc2c(Br)cccc2/C1=N/NC(=S)Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RHEXSIFSPFDFHO-UHFFFAOYSA-N O=C1Nc2c(Br)cccc2/C1=N/NC(=S)Nc1ccc(F)cc1 chembl_34 6.0 [] [] [] gram-positive +AHTRZOPBWXXFHW-UHFFFAOYSA-N Cc1cccc(NC(=S)N/N=C2\C(=O)Nc3c(Cl)cccc32)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PINYLFLWSZGNGN-UHFFFAOYSA-N COc1ccc(NC(=S)N/N=C2\C(=O)Nc3c(I)cccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HNHZWFSRTQBMMR-UHFFFAOYSA-N COc1cccc(NC(=S)N/N=C2\C(=O)Nc3c(I)cccc32)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QCFXWSCVLXHYFO-UHFFFAOYSA-N COc1ccccc1NC(=S)N/N=C1\C(=O)Nc2c(I)cccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XLMJABGDAVEUFS-UHFFFAOYSA-N COc1ccccc1NC(=S)N/N=C1\C(=O)Nc2c(Br)cccc21 chembl_34 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FUWAXRJTSOBXOQ-UHFFFAOYSA-N FC(F)(F)Oc1ccc(-n2nccn2)cc1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OAHPNCXCTIFYQY-UHFFFAOYSA-N Clc1cccc(-c2cnn(-c3ccccc3-c3cccc(Cl)c3)n2)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GDDOZAMMMZXFDL-UHFFFAOYSA-N Nc1ccc(-c2cnn(-c3ccccc3-c3ccc(N)cc3)n2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YYCMMLUOMFMWGW-UHFFFAOYSA-N Oc1ccc(-c2cnn(-c3ccccc3-c3ccc(O)cc3)n2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MEGVEVPYATUPND-UHFFFAOYSA-N COc1ccc(-c2cnn(-c3ccccc3-c3ccc(OC)cc3)n2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JKIXPWQWITWBHS-UHFFFAOYSA-N c1ccc(-c2cnn(-c3ccccc3-c3ccccc3)n2)cc1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JHIIPVWSYBAJFA-UHFFFAOYSA-N Nc1ccc(-c2cnn(-c3ccccc3)n2)cc1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CTICJBLHDSADTH-UHFFFAOYSA-N Oc1ccc(-c2cnn(-c3ccccc3)n2)cc1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VKDFVMZUTCCHGI-UHFFFAOYSA-N COc1ccc(OC)c(-c2cnn(-c3ccccc3)n2)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YFCZTEWKTXRVPN-UHFFFAOYSA-N c1ccc(-c2cnn(-c3ccccc3)n2)cc1 chembl_34, spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MMOZJTWRNVMZJY-UHFFFAOYSA-N Fc1ccc(C2=NN(c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FFLRHRQTUWYWNX-UHFFFAOYSA-N CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FRAGGNMKPNWABQ-UHFFFAOYSA-N CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +RVIKUCVVPVGGSW-UHFFFAOYSA-N Clc1ccc(C2=NN(c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +BRWRJZVNEWZWEV-UHFFFAOYSA-N Clc1ccc(C2=NNC(c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +CLIQHSCSDXIKBL-XNLBHAQUSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCOCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +AKDQEXCEINVNBV-DFVROAMOSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCC5CCOCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +NCRNVYNKRODTMT-APGSIAOESA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCC5COCCOCCOCCOCCO5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +FAXQYQRNCOAMKA-SBVZYXQKSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCC5COCCOCCOCCOCCOCCO5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UKYXYJXZJJBIDQ-GSMICRSTSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCOCCOCCOCCOCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +LIXLWCXQROMHLC-XISZXBAJSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCOCCOCCOCCOCCOCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 5.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WJKVOWNLYRNFNI-RUMSZINESA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNc5ccc6c(c5)OCCOCCOCCOCCO6)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QEAUBFPBQBYPPA-DBRLRTDPSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNc5ccc6c(c5)OCCOCCOCCOCCOCCO6)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UBAYQTXUMKICJV-OHNRQSMDSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNc5ccc6c(c5)OCCOCCOc5ccccc5OCCOCCO6)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BBNQHOMJRFAQBN-UPZFVJMDSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34, spark 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CKHSSMCNPXJWNV-LVTYIZECSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc([N+](=O)[O-])nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +GNKMTXHVJNRMRN-PLTTWFQZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cccc(NC(=O)Cc3ccccn3)n2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +IAKDZAHBTYIXQC-MKQMERKPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(NC(=O)Cc3ccccn3)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +SQNNPHXRSNDCQU-PLTTWFQZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc(NC(=O)Cc3ccccn3)nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +FACFNZDVVNDAMM-AHYDZNJDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc(N)nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 gram-positive +ARAKWFNWCZWKTC-RLLUKFIUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cccnc2N)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YNVOTIWMUKYUBA-LEVXCMEESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccnc(NC(=O)Cc3ccccn3)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IAWLLRHDUBZZGD-IUTQABSQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncc(NC(=O)Cc3ccccn3)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BAJNVOUOAFRICL-LEVXCMEESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc(NC(=O)Cc3ccccn3)nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KPRBADIHVNOZEY-CERAXYNTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc(N)nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FBFDQFNPEPGPCM-MKQMERKPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCCc2cncc(NC(=O)Cc3ccccn3)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FHLQQWATBYLCCZ-PLTTWFQZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCCc2ccc(NC(=O)Cc3ccccn3)nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YCARJNDVGDLQGL-ALNRLLGCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cnc(N)nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 5.5 gram-positive +SZFYMMCVNTVCFC-JMUKXSPMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(C(N)=O)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.5 gram-positive +XQDBIYXNTDPYND-ACLHKBJYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc(-n3ccnc3)cc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 gram-positive +WFWZIJIUZIXLEH-NOFCSGAPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(N)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.5 gram-positive +CBZZTJSBQCDUME-NCVOLTDFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cccnc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.5 gram-positive +FVJMYUYXYUVMKB-HTAZWNNQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3nccnc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.5 gram-positive +WZPCSVBNEQYORT-UHFFFAOYSA-N CCOC(=O)c1cn(CC)c2nc(C)ccc2c1=O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NVJTYFHFFBYUPJ-UHFFFAOYSA-N CCn1cc(C(=O)NNC(N)=S)c(=O)c2ccc(C)nc21 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +LTXFNOZRVDFIKB-UHFFFAOYSA-N CCn1cc(C(=O)NN)c(=O)c2ccc(C)nc21 chembl_34 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NHRGCGUSDJSQGQ-UHFFFAOYSA-N CCn1cc(C(=O)NNC(=S)/N=c2\[nH]c3ccccc3[nH]c2=O)c(=O)c2ccc(C)nc21 chembl_34 6.0 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FUGIBXMLUINHSS-UHFFFAOYSA-N CCn1cc(C(=O)N/N=c2\[nH]c3ccccc3[nH]c2=O)c(=O)c2ccc(C)nc21 chembl_34 6.0 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HAGUJNOTJHOYFR-UHFFFAOYSA-N CCn1cc(-c2n[nH]c(=S)n2-c2nc3ccccc3[nH]c2=O)c(=O)c2ccc(C)nc21 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NWJWQMKVSYODFW-UHFFFAOYSA-N CCn1cc(-c2nn(-c3nc4ccccc4[nH]c3=O)c(=S)o2)c(=O)c2ccc(C)nc21 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +WPRYMYLOWQSVQL-MLCYQJTMSA-N C[C@@H](N1Cc2sc(Br)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +ZQPNGNUNLIZIEK-OYLFLEFRSA-N C[C@@H](N1Cc2sc(-c3ccccc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +YGJYJBHUTSJYHW-QKFKETGDSA-N C[C@@H](N1Cc2sc(-c3ccncc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +CJDFAFPPHMGIAI-QKFKETGDSA-N C[C@@H](N1Cc2sc(-c3cccnc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +SGPNUFWBLVTYFR-MCMMXHMISA-N C[C@@H](N1Cc2sc(-c3cncnc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +WUGYWLHMKRHRCI-JBEBIEQOSA-N C[C@@H](N1Cc2sc(-c3ccc(C#N)nc3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 fungi +COQVDVSOMJWWKG-JBEBIEQOSA-N COc1ccc(-c2cc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3=O)cn1 chembl_34 8.0 [] [] ['Alkaloids'] fungi +FMCBXUBRSHPACC-JCQPUDPBSA-N C[C@@H](N1Cc2sc(-c3cncc(F)c3)cc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +RWBHRWOWSGMNEC-JCQPUDPBSA-N COc1ncc(-c2cc3c(s2)CN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3=O)cn1 chembl_34 8.0 [] [] ['Alkaloids'] fungi +KPYJZANJFUEYIQ-MLCYQJTMSA-N C[C@@H](N1Cc2cc(Br)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 [] [] ['Alkaloids'] fungi +SUXJPJYNKXNVME-OYLFLEFRSA-N C[C@@H](N1Cc2cc(-c3ccccc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +WXIAQMVUQRKFRK-PUAOIOHZSA-N Cc1ccc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +SKDHJJHOJUQWBV-PUAOIOHZSA-N Cc1cccc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +REKSZTABTIWBLM-SGANQWHYSA-N COc1ccc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +ONKRIYRDXGCFAJ-SGANQWHYSA-N COc1cccc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +CDVNBJFSVLRKPB-JBEBIEQOSA-N C[C@@H](N1Cc2cc(-c3ccc(Cl)cc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +ONJUQENBAMXMTE-JBEBIEQOSA-N C[C@@H](N1Cc2cc(-c3cccc(Cl)c3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +YZTOOEAHLCYMNV-JBEBIEQOSA-N C[C@@H](N1Cc2cc(-c3ccc(F)cc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +DNNPHCYACJSVMF-JBEBIEQOSA-N C[C@@H](N1Cc2cc(-c3cccc(F)c3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +GZXMIQBHXYDVEJ-SGANQWHYSA-N C[C@@H](N1Cc2cc(-c3ccc(C#N)cc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 fungi +UNBPFOMVMMJWTM-SGANQWHYSA-N C[C@@H](N1Cc2cc(-c3cccc(C#N)c3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +HXZMEXGFPORYGF-QKFKETGDSA-N C[C@@H](N1Cc2cc(-c3ccncc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +OLNLNBKXLSTQPH-QKFKETGDSA-N C[C@@H](N1Cc2cc(-c3cccnc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RXQLCBKSOYBQOY-MCMMXHMISA-N C[C@@H](N1Cc2cc(-c3cncnc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +FZIKIMQVNWWUAD-JBEBIEQOSA-N C[C@@H](N1Cc2cc(-c3ccc(C#N)nc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +VUAALWWYFYDRHI-JBEBIEQOSA-N C[C@@H](N1Cc2cc(-c3cncc(C#N)c3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 fungi +KAHLMCCGECFGDN-JBEBIEQOSA-N COc1ccc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cn1 chembl_34 8.0 [] [] ['Alkaloids'] fungi +XUSCROMUYZUGTI-JCQPUDPBSA-N C[C@@H](N1Cc2cc(-c3ccc(F)nc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +MUJRDXNBGYOUQB-JCQPUDPBSA-N C[C@@H](N1Cc2cc(-c3cncc(F)c3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +KFYQSHDYHQYMJL-JCQPUDPBSA-N COc1ncc(-c2cc3c(s2)C(=O)N([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C3)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +FQVNADACSBHTNC-UHFFFAOYSA-N O=C(CCSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RZQGSAYGAURZMD-UHFFFAOYSA-N FC(F)(F)c1cccc(NC(=S)Nc2ccccc2)c1 chembl_34 5.0 4.0 [] [] [] gram-positive +PEPNTUBCJXMGSO-UHFFFAOYSA-N Fc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +GXJNHHHKQOSCMR-UHFFFAOYSA-N Fc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +BDMBBJCPNRVKHM-UHFFFAOYSA-N Fc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZLHBKTQYJQZOKY-UHFFFAOYSA-N Fc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cl chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +QUKWEGYBVDQTAW-UHFFFAOYSA-N FC(F)(F)c1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1 chembl_34 6.0 4.0 [] [] [] gram-positive +LJBZBKNSZJQBBC-UHFFFAOYSA-N FC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JOPTVGDWVBOMKO-UHFFFAOYSA-N FC(F)(F)c1cccc(NC(=S)Nc2ccc(Cl)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MEIMEAIYLASHTP-UHFFFAOYSA-N N#Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OELRBZSULAMPKZ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 chembl_34 4.0 4.0 gram-positive +BABNQLUFKOUVKO-UHFFFAOYSA-N FC(F)(F)c1cccc(NC(=S)Nc2cccc(Br)c2)c1 chembl_34 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MLZKPKJGEMQKSK-UHFFFAOYSA-N COc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HCPQGAGWVPXKGQ-UHFFFAOYSA-N COC(=O)c1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1 chembl_34 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QZRJSRJXPLWMQL-UHFFFAOYSA-N FC(F)(F)c1cccc(NC(=S)NCc2ccco2)c1 chembl_34 4.0 [] [] [] gram-positive +CJJHWISXPNAGDA-UHFFFAOYSA-N CSCCCNC(=S)Nc1cccc(C(F)(F)F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JRMUKNKNVDZSFC-UHFFFAOYSA-N FC(F)(F)c1cccc(NC(=S)NCCc2ccccc2)c1 chembl_34 5.0 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XQFCQFPQTMQVIC-UHFFFAOYSA-N FC(F)(F)c1cccc(NC(S)=NCc2ccccc2)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IIZMQAYAMLBWKH-UHFFFAOYSA-N CCNC(=S)Nc1cccc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OCIQICOBRHCWHH-UHFFFAOYSA-N C=C(C)CNC(=S)Nc1cccc(C(F)(F)F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FHPQVWUHWIPMIS-UHFFFAOYSA-N O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VDGRESQSNAMFDC-UHFFFAOYSA-N CCCCc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XJPHUYUFJJLMDA-KEZWHQCISA-N C[C@@H](NCCC(=O)c1ccccc1)[C@@H](O)c1ccccc1.Cl chembl_34 5.0 5.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XJPHUYUFJJLMDA-DJKAKHFESA-N C[C@H](NCCC(=O)c1ccccc1)[C@H](O)c1ccccc1.Cl chembl_34 5.0 5.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SBIIUDRDYSFAQS-QRGZVCNKSA-N C[C@@H](NCCC(=O)c1ccc(Cl)cc1)[C@@H](O)c1ccccc1.Cl chembl_34 6.0 5.0 4.5 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SBIIUDRDYSFAQS-ZYJMRSDMSA-N C[C@H](NCCC(=O)c1ccc(Cl)cc1)[C@H](O)c1ccccc1.Cl chembl_34 5.0 4.5 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XJPNFMSOPGNWFQ-HNJSCFAESA-N COc1ccc(C(=O)CCN[C@H](C)[C@@H](O)c2ccccc2)cc1.Cl chembl_34 5.0 5.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XJPNFMSOPGNWFQ-JPJJPTBZSA-N COc1ccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)cc1.Cl chembl_34 5.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ICCLKLJDBDNWPO-XTYPIYNVSA-N C[C@@H](NCCC(=O)c1ccc(Cl)cc1Cl)[C@@H](O)c1ccccc1.Cl chembl_34 6.0 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ICCLKLJDBDNWPO-FQKOOVENSA-N C[C@H](NCCC(=O)c1ccc(Cl)cc1Cl)[C@H](O)c1ccccc1.Cl chembl_34 5.0 5.0 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +FKZYJFXDIXSKEF-AEFICSSHSA-N Cc1ccc(C(=O)CCN[C@H](C)[C@@H](O)c2ccccc2)cc1.Cl chembl_34 5.0 5.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FKZYJFXDIXSKEF-GIDGLZBFSA-N Cc1ccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)cc1.Cl chembl_34 6.0 6.0 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AWLHMYFNOKOJPE-QRGZVCNKSA-N C[C@@H](NCCC(=O)c1cccc([N+](=O)[O-])c1)[C@@H](O)c1ccccc1.Cl chembl_34 4.0 4.0 4.5 fungi +AWLHMYFNOKOJPE-ZYJMRSDMSA-N C[C@H](NCCC(=O)c1cccc([N+](=O)[O-])c1)[C@H](O)c1ccccc1.Cl chembl_34 4.0 4.0 gram-positive +MXNODEWVNSVLPG-QRGZVCNKSA-N C[C@@H](NCCC(=O)c1cccc(O)c1)[C@@H](O)c1ccccc1.Cl chembl_34 5.0 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MXNODEWVNSVLPG-ZYJMRSDMSA-N C[C@H](NCCC(=O)c1cccc(O)c1)[C@H](O)c1ccccc1.Cl chembl_34 5.0 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YJQGEMVACYZOSK-UHFFFAOYSA-N Cc1nn2c(COCc3cn(CC(=O)O)nn3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JUYCEJFMJDGCSY-UHFFFAOYSA-N Cc1nn2c(COCc3cn(Cc4ccccc4)nn3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ABSJIWVELRZXHB-UHFFFAOYSA-N Cc1nn2c(COCc3cn(Cc4ccc(F)cc4)nn3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WKVBZWFOZRJYQD-UHFFFAOYSA-N Cc1nn2c(COCc3cn(Cc4ccccc4F)nn3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BXOAJLBAEUZEGJ-UHFFFAOYSA-N Cc1nn2c(COCc3cn(CC#N)nn3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34 5.0 acid-fast +FLTWZQZYXUPPHL-UHFFFAOYSA-N Cc1nn2c(COCc3cn(C(C)C)nn3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WZCNJDHHAWNVDI-UHFFFAOYSA-N CCn1cc(COCc2c(-c3ccc(Cl)cc3)nc3sc(C)nn23)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OOUWTHIGECBKKD-UHFFFAOYSA-N CCOC(=O)Cn1cc(COCc2c(-c3ccc(Cl)cc3)nc3sc(C)nn23)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NQALYKRPHGXMDO-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccccc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OUZGNAJDYWDGPU-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccc(F)cc3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XZZTXNUVWPTFEB-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccccc3F)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CKCPXKVEQPCKSV-UHFFFAOYSA-N Cc1ccc(-c2nc3sc(C)nn3c2COCc2cn(CC#N)nn2)cc1 chembl_34 5.0 acid-fast +HOULZVWPTCLAHV-UHFFFAOYSA-N CCn1cc(COCc2c(-c3ccc(C)cc3)nc3sc(C)nn23)nn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SDDBPDPKMHHYJC-UHFFFAOYSA-N CCOC(=O)Cn1cc(COCc2c(-c3ccc(C)cc3)nc3sc(C)nn23)nn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OTKLDUXSLVBRRE-UHFFFAOYSA-N COc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccccc3)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NWAVFUROTMZHAM-UHFFFAOYSA-N COc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccc(F)cc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BJWKXFJMKKLIGW-UHFFFAOYSA-N COc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccccc3F)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JLGMTSPOORFZDC-UHFFFAOYSA-N COc1ccc(-c2nc3sc(C)nn3c2COCc2cn(CC#N)nn2)cc1 chembl_34 4.0 acid-fast +NHAOVNPBYBUXOG-UHFFFAOYSA-N CCn1cc(COCc2c(-c3ccc(OC)cc3)nc3sc(C)nn23)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NYAHYTBSGIRMJW-UHFFFAOYSA-N CCOC(=O)Cn1cc(COCc2c(-c3ccc(OC)cc3)nc3sc(C)nn23)nn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MUYCYQSHMJLRCJ-UHFFFAOYSA-N COc1cc(NC(=O)c2csc(-c3cn(Cc4ccc(Cl)cc4)c4ccccc34)n2)cc(OC)c1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DKLQTVNXBMOPKQ-UHFFFAOYSA-N COc1ccc(NC(=O)c2csc(-c3cn(Cc4ccc(Cl)cc4)c4ccccc34)n2)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +RRJJCBUACDJPPN-UHFFFAOYSA-N O=C(Nc1ccccc1)c1csc(-c2cn(Cc3ccc(Cl)cc3)c3ccccc23)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JMKRCQKMAIKYHX-UHFFFAOYSA-N COc1cc(NC(=O)c2csc(-c3c[nH]c4ccc(F)cc34)n2)cc(OC)c1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XWUIHOJBGLWHAD-UHFFFAOYSA-N COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccc(F)cc34)n2)cc1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WLQTWIDWFHGUOR-UHFFFAOYSA-N COc1cc(NC(=O)c2csc(-c3c[nH]c4ccc(Br)cc34)n2)cc(OC)c1OC chembl_34 4.5 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RAEWTCJNNIJRPT-UHFFFAOYSA-N COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccc(Br)cc34)n2)cc1 chembl_34 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WPOHTXJVFUJKMG-UHFFFAOYSA-N COc1ccc2[nH]cc(-c3nc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)cs3)c2c1 chembl_34 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YPAYXJUKQCZONY-UHFFFAOYSA-N CN(C)c1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XZNVKUJGEKYXOE-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)c1csc(-c2c[nH]c3ccccc23)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AKJMXKSFCNXVFO-UHFFFAOYSA-N COc1cc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc(OC)c1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QFYKWMBWAKJOIW-UHFFFAOYSA-N COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1OC chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +UWYBAJHZCSSBNR-UHFFFAOYSA-N COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XECRXVXRUOOPNU-UHFFFAOYSA-N O=C(Nc1ccccc1)c1csc(-c2c[nH]c3ccccc23)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FRVABKFHQAXLEW-UHFFFAOYSA-N Cc1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GZUWQNCEDDMGNA-UHFFFAOYSA-N O=C(NCc1ccccc1)c1csc(-c2c[nH]c3ccccc23)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +FORNZFHYLDKPPC-UHFFFAOYSA-N Cc1ccc2c(c1)n(CCCc1ccccc1)c(=N)n2CCCc1ccccc1 chembl_34 5.0 3.0 [] [] ['Alkaloids'] gram-positive +KRLFDNPYEXFWJQ-UHFFFAOYSA-N Cc1ccc2c(c1)n(CC(=O)c1ccccc1)c(=N)n2CC(=O)c1ccccc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +BDAANJBJJOFUKV-UHFFFAOYSA-N Cc1nnc2c(Cc3ccccc3)nc3ccccc3n12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +HTEDIDWHRPPLSO-UHFFFAOYSA-N CCCCCCCCCCN(CC#N)c1ccccc1 chembl_34 4.0 4.0 4.0 fungi +NVPOSXFWPBTSMJ-UHFFFAOYSA-N CCCCCCCCCCCCN(CC#N)c1ccccc1 chembl_34 3.5 3.0 4.0 fungi +UVFZRFLSTCJNGE-UHFFFAOYSA-N CCCCCCN(Cc1nnn[nH]1)c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PKKMVMYMHPPUAM-UHFFFAOYSA-N CCCCCCCCN(Cc1nnn[nH]1)c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PZTSPYQWOSMJMI-UHFFFAOYSA-N CCCCCCCCCCN(Cc1nnn[nH]1)c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ONZUNCHJJVCXET-UHFFFAOYSA-N CCCCCCCCCCCCN(Cc1nnn[nH]1)c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +RCYQMVNTEINOHT-UHFFFAOYSA-N N#CCN(Cc1ccc(Cl)cc1Cl)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +GUSAODDWNSSCOH-UHFFFAOYSA-N N#CCN(Cc1ccc(Cl)c(Cl)c1)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +CUFXJIDPBJYFMN-UHFFFAOYSA-N N#CCN(Cc1ccccc1F)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XMIHOTYMXDUSON-UHFFFAOYSA-N N#CCN(Cc1cccc(F)c1)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ORPPXDACLJUYHF-UHFFFAOYSA-N N#CCN(Cc1ccc(F)cc1F)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HAOPOTSBHWFSSA-UHFFFAOYSA-N N#CCN(Cc1ccc(F)cc1)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +RXBHZHLSEYVVDL-UHFFFAOYSA-N N#CCN(Cc1ccccc1Cl)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BHXGUYUAVRUFKF-UHFFFAOYSA-N N#CCN(Cc1ccc(Cl)cc1)c1ccccc1 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +HHEAGXSRPYKXCM-UHFFFAOYSA-N Cc1ccc(N(CC#N)Cc2ccc(Cl)cc2Cl)cc1 chembl_34 3.5 4.0 4.0 fungi +CODPASSECLYTGJ-UHFFFAOYSA-N Cc1ccc(N(CC#N)Cc2ccc(F)cc2F)cc1 chembl_34 4.0 4.0 4.0 fungi +IRMRYGYCCGCIEI-UHFFFAOYSA-N COc1ccc(N(CC#N)Cc2ccc(F)cc2F)cc1 chembl_34 4.0 4.0 4.0 fungi +QHORIVYSNAYHJV-UHFFFAOYSA-N COc1ccc(N(CC#N)Cc2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 4.0 4.0 fungi +MZFYPXZQARTMGM-UHFFFAOYSA-N Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)c(Cl)c1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +YETBMAJENCVVQS-UHFFFAOYSA-N Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1Cl chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WVVNYMXQSUJWTA-UHFFFAOYSA-N Fc1ccccc1CN(Cc1nnn[nH]1)c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MTMBHUBKSGPBCL-UHFFFAOYSA-N Fc1cccc(CN(Cc2nnn[nH]2)c2ccccc2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WEWGIPKJNQDYDR-UHFFFAOYSA-N Fc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)c(F)c1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +ATMVVIPRRDZXPT-UHFFFAOYSA-N Fc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +DMICVGDCJOIATH-UHFFFAOYSA-N Clc1ccccc1CN(Cc1nnn[nH]1)c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PIVINLYAZMJZPO-UHFFFAOYSA-N Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +MOKHJAVWDCBCRE-UHFFFAOYSA-N Cc1ccc(N(Cc2nnn[nH]2)Cc2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +UKNAQYOAAQODOW-UHFFFAOYSA-N Cc1ccc(N(Cc2nnn[nH]2)Cc2ccc(F)cc2F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NMHIDXIBHRBEOK-UHFFFAOYSA-N COc1ccc(N(Cc2nnn[nH]2)Cc2ccc(F)cc2F)cc1 chembl_34 4.0 4.0 4.5 [] [] ['Alkaloids'] fungi +UVMUOXIZZAHAFI-UHFFFAOYSA-N COc1ccc(N(Cc2nnn[nH]2)Cc2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +ARTYBSRPUBBTFI-UHFFFAOYSA-N CCCCCCN(CC#N)c1ccccc1 chembl_34 4.0 3.0 4.0 fungi +VYVBEJKJCQVPMT-UHFFFAOYSA-N CCCCCCCCN(CC#N)c1ccccc1 chembl_34 4.0 3.0 4.0 fungi +IKHFJPZQZVMLRH-BQBZGAKWSA-N CN(CC(=O)O)NC(=O)C[C@@H](N)C[C@H](O)CN chembl_34, spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IKHFJPZQZVMLRH-NKWVEPMBSA-N CN(CC(=O)O)NC(=O)C[C@@H](N)C[C@@H](O)CN chembl_34, spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SIHGQTAKPQCWNR-RNFRBKRXSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](F)CN chembl_34, spark 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FNRDMEFRHOFWPM-HTQZYQBOSA-N CCN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CN chembl_34, spark 4.0 [] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QQZTZDIPSBHSAI-SPDVFEMOSA-N CC(C(=O)NN(C)CC(=O)O)[C@H](N)C[C@@H](O)CN chembl_34, spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +GPYIUKDIYRBIJR-ATVXKPNKSA-N CN(CC(=O)O)NC(=O)C[C@H](N)[C@@H](O)[C@@H](O)CN chembl_34, spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +TYKMUXPQBUPVIV-GJMOJQLCSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)[C@@H](N)CO chembl_34, spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BCLVFCPPNZBTOR-RKDXNWHRSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCO chembl_34, spark 4.0 [] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ICJICTKWFVYSRA-NXEZZACHSA-N COCCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O chembl_34, spark 4.0 ['Polyamines', 'Simple amide alkaloids'] ['Ornithine alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +VRMXJGWPPDDUJX-RKDXNWHRSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCF chembl_34, spark 4.0 [] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ATSUZIBCSOFXPP-RKDXNWHRSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCN chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +COCXNKMOZZKBCT-IWIPYMOSSA-N CCOC(=O)C/C(C)=N\Nc1nc2ccccc2nc1Cc1ccccc1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JWHWJCGVBBDUFE-UHFFFAOYSA-N Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc2ccccc2nc1Cc1ccccc1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QEOMUNIOZPWFSQ-UHFFFAOYSA-N c1ccc(Cc2nc3ccccc3n3cnnc23)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +WGNUGBZSSLNAQB-UHFFFAOYSA-N O=c1[nH]nc2c(Cc3ccccc3)nc3ccccc3n12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FVBAFPPIEATJRI-UHFFFAOYSA-N O=C(O)CCc1nnc2c(Cc3ccccc3)nc3ccccc3n12 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PILGWTRFIPDUIM-UHFFFAOYSA-N O=C(O)c1ccccc1-c1nnc2c(Cc3ccccc3)nc3ccccc3n12 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +DJXQKAPQOGJRKP-UHFFFAOYSA-N CCOC(=O)c1nnc2c(Cc3ccccc3)nc3ccccc3n12 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +MPPYPEJIDMVIOF-UHFFFAOYSA-N CCOC(=O)Cc1nnc2c(Cc3ccccc3)nc3ccccc3n12 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +NZUCHXYBKPXJTA-UHFFFAOYSA-N Clc1ccccc1C1=NN=C2C(Cc3ccccc3)=Nc3ccccc3N2C1 chembl_34 4.5 4.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BSBRTQRJUAKZLW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NN=C3C(Cc4ccccc4)=Nc4ccccc4N3C2)cc1 chembl_34 4.0 4.0 5.0 fungi +QQBKVVXDHZLJTR-UHFFFAOYSA-N c1ccc(CC2=Nc3ccccc3N3CC(c4ccccc4)=NN=C23)cc1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OPZSDYBOKMUIHZ-UHFFFAOYSA-N Clc1ccccc1-c1nnc2c(Cc3ccccc3)nc3ccccc3n12 chembl_34 4.5 4.5 4.0 [] [] ['Alkaloids'] gram-positive +NJPZUJSBTKCSSB-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc3c(Cc4ccccc4)nc4ccccc4n23)cc1 chembl_34 4.0 4.0 5.0 fungi +NCDMBKAOLJZLKO-NXEZZACHSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCCO chembl_34, spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VBFFWDLIKBQABV-NXEZZACHSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCCN chembl_34, spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GPNWPAUGVVPQGY-FHZGLPGMSA-N CC(CCN)NC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O chembl_34, spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YGVPHTVJOBYAQE-FHZGLPGMSA-N CC(CN)CNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O chembl_34, spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VDUOLTZWNRENCP-FHZGLPGMSA-N CC(N)CCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YMWPLWSISCSCTG-RCAUJQPQSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCC(N)CN chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +IFFMKIBXNFUURO-VXRWAFEHSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCC(F)CN chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +XYRPGMOKOUEIFI-OPRDCNLKSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNC[C@H](O)CN chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +XYRPGMOKOUEIFI-BBBLOLIVSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNC[C@@H](O)CN chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RIOYDABEEJEXKR-GHMZBOCLSA-N CNCCCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +BFTBWMRHNJNVEV-VXGBXAGGSA-N CN(C)CCCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O chembl_34, spark 4.0 ['Polyamines', 'Simple amide alkaloids'] ['Ornithine alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +OXFJEKQLCMGSSR-NXEZZACHSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCCNC(=N)N chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +WMTXKORWGSNXNQ-GHMZBOCLSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCCCN chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +DPUIFYYKCWLIAI-PQDIPPBSSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCC1CCNC1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +AZKHWOLCFUHPRN-GHMZBOCLSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCC1CNC1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +VBFFWDLIKBQABV-VHSXEESVSA-N CN(CC(=O)O)NC(=O)C[C@@H](N)C[C@@H](O)CNCCCN chembl_34, spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +HQFVGPVNUYWDHH-ZIAGYGMSSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCc1ccccc1 chembl_34, spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NLOURWBZABHPTC-YGFGXBMJSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNC(CCN)c1ccccc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +REWJXSRLCVEZDN-RKDXNWHRSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCC(N)=O chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +GTFUSPWIDYTFTP-DGCLKSJQSA-N CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCc1ccccn1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +OSDIBJPYAFUKRF-UHFFFAOYSA-N O=c1cc(COc2ccccc2)[nH]cc1Oc1ccc(Cl)cc1Cl chembl_34 6.0 [] [] [] gram-positive +DIKQZTKIBODKJS-UHFFFAOYSA-N Cn1cc(Oc2ccc(Cl)cc2Cl)c(=O)cc1COc1ccccc1 chembl_34 7.0 [] [] [] gram-positive +GUJDUEJVAPUODO-UHFFFAOYSA-N O=c1cc(COc2ccccc2)n(C2CC2)cc1Oc1ccc(Cl)cc1Cl chembl_34 6.0 [] [] [] gram-positive +GHFCHLAIMPKCCG-UHFFFAOYSA-N CCCCn1cc(Oc2ccc(Cl)cc2Cl)c(=O)cc1COc1ccccc1 chembl_34 5.0 [] [] [] gram-positive +PEGZFOOICBEMMX-UHFFFAOYSA-N O=c1cc(COc2ccccc2)n(Cc2ccccc2)cc1Oc1ccc(Cl)cc1Cl chembl_34 5.0 [] [] [] gram-positive +MUSWULLULUVTEK-UHFFFAOYSA-N Cn1cc(Oc2cccc([N+](=O)[O-])c2Cl)c(=O)cc1COc1ccccc1 chembl_34 6.0 gram-positive +CPAANCRWIMIPNU-UHFFFAOYSA-N O=c1cc(COc2ccccc2)n(C2CC2)cc1Oc1c(Cl)cccc1Cl chembl_34 6.0 [] [] ['Polyketides'] gram-positive +WTSHBJYATGCIKQ-UHFFFAOYSA-N Cn1cc(Oc2c(Cl)cccc2Cl)c(=O)cc1COc1ccccc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +IDPWIDPJACBTDN-UHFFFAOYSA-N O=c1cc(COc2ccccc2)[nH]cc1Oc1c(Cl)cccc1Cl chembl_34 6.0 [] [] [] gram-positive +SKGQKXBYVJIBRO-UHFFFAOYSA-N O=c1cc(COc2ccccc2)n(C2CC2)cc1Oc1cccc(Cl)c1Cl chembl_34 5.5 [] [] [] gram-positive +OLZOEQUVNXUNAP-UHFFFAOYSA-N Cn1cc(Oc2cccc(Cl)c2Cl)c(=O)cc1COc1ccccc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZFVGPERDXOVSQU-UHFFFAOYSA-N O=c1cc(COc2ccccc2)[nH]cc1Oc1cccc(Cl)c1Cl chembl_34 6.0 [] [] [] gram-positive +CZQODOVBABRHKH-UHFFFAOYSA-N Cc1ccc(Oc2cn(Cc3ccccc3)c(COc3ccccc3)cc2=O)c(C)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JPJDXGMXFBFGTP-UHFFFAOYSA-N CCCCn1cc(Oc2ccc(C)cc2C)c(=O)cc1COc1ccccc1 chembl_34 6.0 [] [] [] gram-positive +DXODYOCFDQAXCB-UHFFFAOYSA-N Cc1ccc(Oc2cn(C3CC3)c(COc3ccccc3)cc2=O)c(C)c1 chembl_34 6.0 [] [] [] gram-positive +INUQQQAHCVGAMJ-UHFFFAOYSA-N Cc1ccc(Oc2cn(C)c(COc3ccccc3)cc2=O)c(C)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RJLDFTLUKIXEOI-UHFFFAOYSA-N Cc1ccc(Oc2c[nH]c(COc3ccccc3)cc2=O)c(C)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PQVQORCJHLTAAW-UHFFFAOYSA-N Cc1cc(Cl)ccc1Oc1cn(Cc2ccccc2)c(COc2ccccc2)cc1=O chembl_34 5.5 [] [] [] gram-positive +ZQGGTHYGMIQIMR-UHFFFAOYSA-N CCCCn1cc(Oc2ccc(Cl)cc2C)c(=O)cc1COc1ccccc1 chembl_34 6.0 [] [] [] gram-positive +AQMQGSIIWBYWRN-UHFFFAOYSA-N Cc1cc(Cl)ccc1Oc1cn(C2CC2)c(COc2ccccc2)cc1=O chembl_34 6.0 [] [] ['Polyketides'] gram-positive +COBWSRMDBYAEMC-UHFFFAOYSA-N Cc1c(Oc2coc(COc3ccccc3)cc2=O)cccc1[N+](=O)[O-] chembl_34 5.0 gram-positive +UKGYQLYVJUGKFZ-UHFFFAOYSA-N O=c1cc(COc2ccccc2)occ1Oc1c(Cl)cccc1Cl chembl_34 5.0 [] [] ['Polyketides'] gram-positive +VCIHULHOYWYTAY-UHFFFAOYSA-N O=c1cc(COc2ccccc2)occ1Oc1cccc(Cl)c1Cl chembl_34 5.0 [] [] ['Polyketides'] gram-positive +WPCQGMBXMCSNCM-UHFFFAOYSA-N Cc1ccc(Oc2coc(COc3ccccc3)cc2=O)c(C)c1 chembl_34 6.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +RRINOXAGNWYZPN-UHFFFAOYSA-N Cc1cc(Cl)ccc1Oc1coc(COc2ccccc2)cc1=O chembl_34 5.5 [] ['Chromanes'] ['Polyketides'] gram-positive +QLWRAJPVAIUPIG-UHFFFAOYSA-N O=c1cc(COc2ccccc2)occ1Oc1ccc(Cl)cc1Cl chembl_34 5.5 [] ['Chromanes'] ['Polyketides'] gram-positive +DULLECHWNUKAKJ-UHFFFAOYSA-N COCc1cc(=O)c(Oc2ccc(Cl)cc2)co1 chembl_34 5.0 ['4-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +VGSJRGQODYZOEH-UHFFFAOYSA-N Cc1cc(Cl)ccc1Oc1cn(C)c(COc2ccccc2)cc1=O chembl_34 7.0 [] [] [] gram-positive +XAUUZHPOUVEGRQ-UHFFFAOYSA-N Cc1cc(Cl)ccc1Oc1c[nH]c(COc2ccccc2)cc1=O chembl_34 6.0 [] [] [] gram-positive +MAFCLHRCIOQMGL-NYGGMECTSA-N COc1c(Br)cc(/C=C2\O[C@H]([C@@H](Cl)CCNC(=N)N)NC2=O)cc1Br chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GXXYWDFANBREAL-SEVUFMINSA-N COc1c(Br)cc(/C=C2\O[C@H](CCCNC(=N)N)NC2=O)cc1Br chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SGLUFDZOPWYNKZ-QBFSEMIESA-N CCCCCC1NC(=O)/C(=C/c2ccccc2)O1 chembl_34 4.0 [] [] [] gram-positive +DGVPZBZCOZLGNN-KAMYIIQDSA-N CCCCCC1NC(=O)/C(=C/c2ccc(C)cc2)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NUUHHBIOMJJTIZ-RAXLEYEMSA-N CCCCCC1NC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IERXTATVFAZGRS-LCYFTJDESA-N CCCCCC1NC(=O)/C(=C/c2cc(Br)c(OC)c(Br)c2)O1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +ZEJRWXDKVVUGHT-RAXLEYEMSA-N CCCCCC1NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O1 chembl_34 4.0 gram-positive +RPJJPIBWTVYLGD-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Sc4ccc(C(F)(F)F)cc4)cc3)no2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZHMKUCZLABBSRZ-UHFFFAOYSA-N [N-]=[N+]=Nc1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccc(C(F)(F)F)cc1 chembl_34 5.0 gram-positive +HUHOCPAPEZIUPG-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3Cl)no2)cc1 chembl_34 5.0 [] [] [] gram-positive +BQUIPGLXQCWPFC-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)c(O)c3)no2)cc1 chembl_34 5.0 [] [] [] gram-positive +SXBUSRVDQFLABC-UHFFFAOYSA-N Clc1cccc(N2CCN(c3noc(-c4n[nH]cc4Cl)n3)CC2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XRUYCPSHQWPOHP-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Nc4ccc(C(F)(F)F)cc4)cc3)no2)cc1 chembl_34 4.0 [] [] [] gram-positive +BIHOHGTXTDYPHX-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc4c(ccn4Cc4ccccc4)c3)no2)cc1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +MEMFXRJUIJRVLN-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc4occc4c3)no2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XFYUCHYRKVNUQD-UHFFFAOYSA-N Cl.Oc1ccc(-c2nc(-c3ccc(N4CCCCC4)cc3)no2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NVGKTBWKALOVPL-UHFFFAOYSA-N CC(C)(C)OC(=O)Nc1ccc(-c2noc(-c3ccc(O)cc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PIQJPTDQGPLSQV-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Sc4cccc(Br)c4)cc3)no2)cc1 chembl_34 5.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] gram-positive +MMEMCHWQGIWQCS-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Nc4ccccc4)cc3)no2)cc1 chembl_34 5.0 [] [] [] gram-positive +TXGVPQNEBOKJEN-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Sc4ccc(F)cc4)cc3)no2)cc1 chembl_34 6.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] gram-positive +DIBGMCDSFVWEIQ-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Sc4ccccc4)cc3)no2)cc1 chembl_34 6.0 ['Tropolones and derivatives (Shikimate)'] ['Tropolones'] ['Shikimates and Phenylpropanoids'] gram-positive +TYHBTPKPQNLNDW-UHFFFAOYSA-N Cn1ccc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc21 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +DTHWWRIYYGJQAJ-UHFFFAOYSA-N Cn1ccc2cc(-c3noc(-c4ccc(O)cc4)n3)ccc21 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SGYVITQLHNUOSE-UHFFFAOYSA-N O=[N+]([O-])c1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccc(C(F)(F)F)cc1 chembl_34 5.0 gram-positive +NGNRUOXWMJNJBV-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)c(F)c3)no2)cc1 chembl_34 5.0 [] [] [] gram-positive +GPIIPDHIKBHZIJ-UHFFFAOYSA-N C=CCOc1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ARNMXMNAFFJSQF-UHFFFAOYSA-N O=[N+]([O-])c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1noc(-c2ccc(O)cc2)n1 chembl_34 5.0 gram-positive +GQFQWTXDTSYNNN-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)c(I)c3)no2)cc1 chembl_34 5.0 [] [] [] gram-positive +AFUUHYKJKPNXHI-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(N4CCNCC4)cc3)no2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XTYVFXOSDCCNCM-ODCIPOBUSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1Cl chembl_34 5.0 5.0 6.0 fungi +BVDKOSUWBSSSAL-ODCIPOBUSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1F chembl_34 5.0 5.0 5.0 fungi +RSZMHAPLFGSMOF-ODCIPOBUSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1cccc(Br)c1 chembl_34 6.0 5.0 6.0 fungi +ONYLCGPZXFPEFM-LSFURLLWSA-N Cc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2/C=N/NC(=N)N)c(C)c1 chembl_34 5.5 5.0 6.0 fungi +HUFRDCBQVJNWPZ-ZVBGSRNCSA-N Cc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2/C=N/NC(=N)N)cc1 chembl_34 6.0 5.0 6.0 fungi +XKTPVIXCKFQTMG-ZVBGSRNCSA-N COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2/C=N/NC(=N)N)cc1 chembl_34 5.0 5.0 6.0 fungi +JCZPGUCYHYUANV-ODCIPOBUSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(Cl)cc1 chembl_34 6.0 5.0 6.0 fungi +MLUZYFYNORSOLI-QPJQQBGISA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(Cl)cc1Cl chembl_34 6.0 5.0 6.0 fungi +COPHYOAOOIRUHH-AWQFTUOYSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1 chembl_34 5.0 5.0 5.0 fungi +QBRMKZCCAMZLKI-DNTJNYDQSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1[N+](=O)[O-] chembl_34 5.0 4.0 5.0 fungi +MREOSKZRAUGWOO-SRZZPIQSSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=N)N)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +ZUJGRNFNMBKBFI-UFFVCSGVSA-N N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SUBLBHHLQLMHIG-UFFVCSGVSA-N N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +PAJKGLKLFIOEHS-UFFVCSGVSA-N N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] fungi +CBJZLZSEKOYXKX-UFFVCSGVSA-N N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JKZNUOGCVOJKGA-ODCIPOBUSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1Br chembl_34 5.0 5.0 6.0 fungi +GNELEQWMQORKOL-ZVBGSRNCSA-N Cc1cccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2/C=N/NC(=N)N)c1 chembl_34 6.0 5.0 6.0 fungi +IRQXIMRGRHWWQI-ZVBGSRNCSA-N COc1cccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2/C=N/NC(=N)N)c1 chembl_34 5.0 5.0 6.0 fungi +OTFCVTROCHZTQM-ODCIPOBUSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1cccc(Cl)c1 chembl_34 6.0 5.0 6.0 fungi +XIOWSMFYXTZORP-ODCIPOBUSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(F)cc1 chembl_34 5.0 5.0 6.0 fungi +ZDGYRWBVIUEUNR-ODCIPOBUSA-N N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(Br)cc1 chembl_34 6.0 5.0 6.0 fungi +VGUOAQYMXUDOTB-UHFFFAOYSA-N N#Cc1nccnc1S(=O)(=O)c1ccccc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XKAYCNDITXJGFI-UHFFFAOYSA-N N#Cc1nccnc1[S+]([O-])c1ccccc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QTTDBGOULHYLDX-HIQQEOCASA-N CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)N(C)CCC/C(C)=C/[C@@H]1CO chembl_34 5.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QCOSFKMTYFHMTN-AIKIETNRSA-N CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)CN(C)CC/C(C)=C/[C@@H]1CO chembl_34 5.0 5.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KAJXXKMESXVRMQ-JGLHLYAESA-N CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)N(C)C/C=C/C(C)=C/[C@@H]1CO chembl_34 4.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +IBYMOKAONAMZRG-AAUSAPTBSA-N CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KWNDIVUKRYMUMY-ZOLQUPNXSA-N COc1cc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)CC2CN)cc(OC)c1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SHTOXTQWNCRYBT-YPIWYXJBSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc2c(c1)OCO2 chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +AVJOYGUKMIWTPQ-RGKORPSTSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1(C)CN chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +XHZBMPVTWKCUGN-INDKAJLUSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1(C)CN chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +SZOOSXDLPQNLHG-CNYAMHIVSA-N CC1(CN)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccccc1 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +FNNIOHJWVXDONZ-WZPDQTNISA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1(C)N chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +GZJNVYPSFHBOLU-RGKORPSTSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1(C)N chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ZCBSKKLDJMDKSE-SLTBSZSBSA-N CC1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccccc1 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +YUOSEXRAEHSGHZ-JHHMRTETSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1N chembl_34, spark 4.0 6.0 [] [] ['Alkaloids'] gram-negative +SCFKDXRHIJEUCZ-UORNPVBOSA-N NC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccccc1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ZCAYNTCPWAYHDU-XSWJPBQCSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(F)cc1 chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +VGKYCPBQDFSANK-XSWJPBQCSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(Cl)cc1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +AFSFYPLFXPHTEN-XSWJPBQCSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(Br)cc1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +SFDOQUTVYARQAN-WARCGIHTSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc(OC(F)(F)F)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BKNUPCPHNKNLGV-KEXIMZFJSA-N Cc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)CC2CN)cc1 chembl_34, spark 5.0 6.5 [] [] ['Alkaloids'] gram-negative +RFQUIHPGKIUNTJ-IWASEQJPSA-N COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)CC2CN)cc1 chembl_34, spark 5.0 6.25 [] [] ['Alkaloids'] gram-negative +YTVVDMZBPPGLTP-HGAGEQLPSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccc([N+](=O)[O-])cc1 chembl_34, spark 5.0 6.0 gram-negative +OBQRVUPXXDQZNV-PZOMFICXSA-N COc1cccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)CC2CN)c1OC chembl_34, spark 5.5 6.25 [] [] ['Alkaloids'] gram-negative +JICOBXFZYYWIAI-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IPEJAFUVRYMJOQ-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BSZGFCFZNCTKHJ-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccccc1[N+](=O)[O-] chembl_34 5.0 4.5 gram-positive +BQBAVAODFJJFBQ-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccc(OC)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AECXMILBVOOOBV-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccc(O)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QWEGDTKWVOIOJG-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=O)N(C)C1c1ccc(N(C)C)cc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +XNQALNDOPHDPGU-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=S)N(C)C1c1ccccc1 chembl_34 4.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DHAOZGDLHAKUTC-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=S)N(C)C1c1ccc(O)cc1 chembl_34 4.0 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZGCPUJLTFKPYRT-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=S)N(C)C1c1ccc(OC)cc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +WQVLMKIPLRMOPV-UHFFFAOYSA-N CCOC(=O)C1(C)C(C)NC(=S)N(C)C1c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LKMTUGDORCAROE-UHFFFAOYSA-N Clc1ccc(-n2cc(Cn3cnc4ccccc43)nn2)cc1 chembl_34, spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KLLHMONWQRKUJT-UHFFFAOYSA-N FC(F)(F)c1ccc(-n2cc(Cn3cnc4ccccc43)nn2)cc1 chembl_34, spark 4.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UAHRLDUFQQCKOE-UHFFFAOYSA-N Cc1nc2ccccc2n1Cc1cn(-c2ccc(C(F)(F)F)cc2)nn1 chembl_34, spark 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CATDCBRYIYYJAD-UHFFFAOYSA-N Fc1ccc(-n2cc(Cn3cnc4ccccc43)nn2)cc1 chembl_34, spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AABJDBIUWZVBBU-UHFFFAOYSA-N Fc1ccccc1-n1cc(Cn2cnc3ccccc32)nn1 chembl_34, spark 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YQFHQNSGZHSIQD-UHFFFAOYSA-N Clc1cc(Cl)cc(-n2cc(Cn3cnc4ccccc43)nn2)c1 chembl_34, spark 4.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AWZWSGDAVUEMKM-UHFFFAOYSA-N O=c1cc(Cn2cc(Cn3cnc4cc(I)ccc43)nn2)c2ccc(O)cc2o1 chembl_34, spark 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LDHOTQSMLHIREO-UHFFFAOYSA-N Cc1ccc2nc(-c3ccc(NCc4cn(-c5ccc(F)cc5)nn4)cc3)sc2c1 chembl_34, spark 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CQFIFCHCRLJEIX-UHFFFAOYSA-N Cc1ccc2nc(-c3ccc(NCc4cn(-c5ccc(Cl)cc5)nn4)cc3)sc2c1 chembl_34, spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LUYDITHAGYLUOQ-UHFFFAOYSA-N Cc1ccc2nc(-c3ccc(NCc4cn(Cc5cc(=O)oc6cc(O)ccc56)nn4)cc3)sc2c1 chembl_34, spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +UGEKKXLEYACFTD-LJQANCHMSA-N C[C@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 chembl_34 5.0 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LUFFCSDTJVVITF-HXUWFJFHSA-N COc1cccc(C(=O)c2c(O)ccc3c2C(=O)C[C@](C)(O)C3)c1CO chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VAMPCQZEHOFSKE-WOHQYBJISA-N [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN(CCC(C)C)C(=O)c4ccncc4)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 chembl_34 5.0 [] [] [] acid-fast +YEMSQDLCTUNITH-OKFHXEFLSA-N [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)C(c4ccccc4)N(CCC(C)C)C(=O)c4ccncc4)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 chembl_34 4.0 [] [] [] acid-fast +BSMBTMMBZWZQGO-ILYBZTFCSA-N [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN(CCNc4ccnc5cc(Cl)ccc45)C(C)=O)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 chembl_34 5.0 [] [] [] acid-fast +IHBJPNCUGWJYBU-YUZMNKPASA-N [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CN(CCNc4ccnc5cc(Cl)ccc45)C(=O)c4ccncc4)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 chembl_34 4.0 [] [] [] acid-fast +VJEPROMHGDLYJG-HLBASKQBSA-N [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CNC(=O)c4ccncc4)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32 chembl_34 4.0 [] [] [] acid-fast +VHVMWCWIYITOLN-UHFFFAOYSA-N CCCCCCCCCCCCCCC#CC(=O)O chembl_34, spark 5.0 3.75 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +XBBNIAHFPUGIDU-YEQLPCBTSA-N CCCCCCCCCCCCCC#CC(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(OC(=O)C#CCCCCCCCCCCCCC)c(OC)c2)cc1OC chembl_34, spark 4.0 3.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ISIMGBQRFXXNON-FCXRPNKRSA-N COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O chembl_34, spark 3.5 3.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FPBHSTHTCPCNBS-RAQHVQIZSA-N C/C=C/C/C=C(\C)C(O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O chembl_34 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +XBYLKVPPVUSZLM-CLZMAYNNSA-N C/C=C/C/C=C(/C)CCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +IDZZHPZLWUVPAS-KQPXLJNMSA-N C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)[C@](C)(OC)c1ccccc1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +OVAPSFDQKDCVIE-OHKUJCQTSA-N C/C=C/C/C=C(/C)C(=O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O chembl_34 4.5 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +SHVLWVMPAQFDRW-QIOFRXPHSA-N C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(C)=O chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +IFIAIGWZAJCDHM-NYJIFTTPSA-N C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)c1ccco1 chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +IDZZHPZLWUVPAS-KNMMNNHNSA-N C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)[C@@](C)(OC)c1ccccc1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +ZRIVGSVCMNRMIH-JCEVFCMISA-N C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)CCCCCCCCC chembl_34 4.0 [] [] ['Polyketides'] gram-positive +LCSHQUPWOQPUJP-VJEKOXQGSA-N C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)c1ccccc1 chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +XWTHWSMCSBXZRJ-ZCMQOGSASA-N CC/C=C/C/C=C(/C)[C@H](O)CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O chembl_34 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +FPBHSTHTCPCNBS-NRBMMUINSA-N C/C=C/C/C=C(/C)C(O)CC/C(C)=C\C=C(/C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O chembl_34 6.5 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +XYWIRTVIPUYNFZ-GAYJAVEWSA-N C/C=C/C/C=C(/C)C1CCC(C)(C/C=C(\C)C(=O)c2c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc2=O)O1 chembl_34 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +HUDDGSWMGNIYJR-UHFFFAOYSA-N Cc1c(N2CC(NC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3nc(N)c(F)cc3F)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +MJMVUQNNSOBCGF-UHFFFAOYSA-N Cc1c(N2CC(NC(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3nc(N)c(F)cc3F)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +QYWWAPQGCKJESQ-UHFFFAOYSA-N CCCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2C)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +XIQHTMHVFRRPKO-UHFFFAOYSA-N CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2C)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +UMIUJKXRGOKQSJ-UHFFFAOYSA-N CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2C)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +YJRFYAWJFKONJD-UHFFFAOYSA-N Cc1c(N2CC(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3nc(N)c(F)cc3F)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +PDHAOJSHSJQANO-OWOJBTEDSA-N Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DGXDTWNQUURUCP-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1ccc(F)c(Cl)c1)c1c(O)c2ccccc2oc1=O chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FMNRYDJHEQDBIS-UHFFFAOYSA-N CC(C)(C)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SRDHEEJFLPNHMO-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1ccc(Br)cc1)c1c(O)c2ccccc2oc1=O chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VHZOVNMKBIGOQG-UHFFFAOYSA-N COc1cc(O)ccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZUWSAONIZYHSNF-UHFFFAOYSA-N c1ccc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DMLMOSPMDWVLML-UHFFFAOYSA-N Cl.Oc1ccccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DXENBSIRCJWXLI-UHFFFAOYSA-N Oc1cccc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)c1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YZLMWOUHGMPTDZ-UHFFFAOYSA-N Oc1ccc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc1 chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GIHFYKGJPXTYQZ-UHFFFAOYSA-N COc1ccc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FWCOPUVPZRIHAV-UHFFFAOYSA-N Clc1ccccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CSBNNYKSNCEJRS-UHFFFAOYSA-N Clc1cccc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)c1 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UJVDJQAEVPDJPY-UHFFFAOYSA-N Clc1ccc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NZQMNKQGVZSXOI-UHFFFAOYSA-N Fc1ccc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +APLOVPAJRTZVAF-UHFFFAOYSA-N Cc1ccc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc1 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VPCZQWPWIOHQQI-UHFFFAOYSA-N Oc1ccc(Nc2c3ccccc3nc3c2[nH]c2ccc(Cl)cc23)cc1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SSUNKIKRKXWNBW-UHFFFAOYSA-N COc1ccc2[nH]c3c(Nc4ccc(O)cc4)c4ccccc4nc3c2c1 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FONVFBOYXJLUOC-UHFFFAOYSA-N Cc1ccc2[nH]c3c(Nc4ccc(O)cc4)c4ccccc4nc3c2c1 chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UCYLOLUYQMSIMN-UHFFFAOYSA-N Cn1c2ccccc2c2nc3ccccc3c(Nc3ccc(O)cc3)c21 chembl_34 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UXUYYCBGNVTJIA-UHFFFAOYSA-N CC(=O)Oc1ccc(Nc2c3ccccc3nc3c2[nH]c2ccccc23)cc1.Cl chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RGQGPMDCVFIINP-UHFFFAOYSA-N Oc1ccc(Nc2c3ccccc3nc3c2oc2ccccc23)cc1 chembl_34 6.0 [] [] [] gram-positive +XRTUQENTRLEMKX-UHFFFAOYSA-N Oc1ccc(Nc2c3c(nc4ccccc24)-c2ccccc2C3)cc1 chembl_34 4.0 [] [] [] gram-positive +OKKLYPGPVHUJNC-UHFFFAOYSA-N CC1c2ccccc2-c2nc3ccccc3c(Nc3ccc(O)cc3)c21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MHYOPRLWUUBIPF-UHFFFAOYSA-N Cl.Oc1ccc(Nc2c3ccccc3nc3ccccc23)cc1 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RBUYDQBTXGKOAC-UHFFFAOYSA-N COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KUEWHBYAVGDJRA-QOIWKQNUSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BDDDCKDRGSJYLB-JKHWSDBRSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccco3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VTXIYLMHBCUNAT-JKHWSDBRSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3cccs3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NLESUXMYDTVCEN-PXXWLGMWSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccc(F)cc3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DZDPKDXCXSKAIF-RISMISGXSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3F)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BJVWRJIRPDAPBW-PXXWLGMWSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccc(Cl)cc3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DYUSAOUOSQKBSD-PXXWLGMWSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccc(Br)cc3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WULJOXUSMFRPHM-YDKHJXDWSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccc(C#N)cc3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 gram-positive +PGRUZPUSRBEYCR-PXXWLGMWSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.5 gram-positive +ZVBIOTUAKGWELK-NPTGAYFGSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3OC)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UHHCRANNRKCUGG-ZJGOSHOSSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccc(OC)c(OC)c3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LRAIVFPUGNYMIB-UDZMRUQKSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OOXMKDWVWBUCTF-NEVVGDSLSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SSGNAZIYZRPOOG-YLPSEVHGSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccco3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YSRMKXKWRWFEMV-YLPSEVHGSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3cccs3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CPCORJSXCWTNNX-NFCBHCAQSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)NNC(=O)/C=C/c3ccc(Cl)cc3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](OC(=O)NCc2ccccc2)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BLDBHTNVMPQKIR-NFCBHCAQSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)NNC(=O)/C=C/c3ccc(Br)cc3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](OC(=O)NCc2ccccc2)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SSCBFBVRADQKPO-NFCBHCAQSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)NNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](OC(=O)NCc2ccccc2)[C@@]1(C)O chembl_34 6.0 gram-positive +JSHGPHDHPZKWHF-WCYNTRABSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3OC)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FRDLLADLJCBXGF-KTDZPSRFSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)NNC(=O)/C=C/c3ccc(OC)c(OC)c3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](OC(=O)NCc2ccccc2)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BIAISFSCZFBDAI-TUPGHQCPSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MJWDWCXBWSPFLH-DUJNODNUSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SDGIJACMCIBIKK-HDFPBKRKSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccco3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UJFOYQFFGGHBKU-HDFPBKRKSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3cccs3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MAMMJPUDSAKPJP-DHKYJLSBSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)NNC(=O)/C=C/c3ccc(Cl)cc3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](OC(=O)NCc2ccc(OC)cc2)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IRDJCPIPOSHVIV-DHKYJLSBSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)NNC(=O)/C=C/c3ccc(Br)cc3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](OC(=O)NCc2ccc(OC)cc2)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UUDRFOUXMKENGM-DHKYJLSBSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)NNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](OC(=O)NCc2ccc(OC)cc2)[C@@]1(C)O chembl_34 5.0 gram-positive +MCWYGKWEJXJNLA-RVQKMRJPSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3OC)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LGXQXQNVJDAZNS-WJEMNOAQSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)NNC(=O)/C=C/c3ccc(OC)c(OC)c3)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](OC(=O)NCc2ccc(OC)cc2)[C@@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MQTOSJVFKKJCRP-PJDZXGFSSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UWBXIFCTIZXXLS-UHFFFAOYSA-L O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+] chembl_34 4.5 gram-positive +JWQAIVZHKYHNTD-UHFFFAOYSA-N CCCCCCC1c2ccc(O)cc2Oc2cc(O)ccc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NCBITTLTUMMJDO-UHFFFAOYSA-N Oc1ccc2c(c1)Oc1cc(O)ccc1C2C1CCCC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MYPYJXKWCTUITO-QNGVYHNNSA-N CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2C[C@@](C)(N)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34, spark 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SXCCCCMRCJWXIF-UQQQWYQISA-N CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CNC1CC1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OEISWBBXZUSVQD-ITYLOYPMSA-N CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CNC1CC1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VAMMPNSCIFLAEL-SXBRIOAWSA-N O=C(O)c1cn(C2CC2)c2nc(N3C/C(=N/OCc4ccccc4)C(CNC4CC4)C3)c(F)cc2c1=O chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +ZQIXOFCQNLQTMQ-ONUIUJJFSA-N CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CNC1CC1 chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +DCUVVXAKVKGECK-IMRQLAEWSA-N CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CNC1CC1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HNZKVCSTRXSDAH-SJIPCVTESA-N CC1(CNC2CC2)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N/OCc1ccccc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GOMYBNJUMRZFCL-RQYPGTNKSA-N CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1CNC1CC1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +WJXXAHGJNJVQRF-GJWLNDELSA-N CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1CNC1CC1 chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +AOQCRXMPQSGPBI-HGFWCYAISA-N O=C(O)c1cn([C@@H]2C[C@@H]2F)c2nc(N3C/C(=N/OCc4ccccc4)C(CNC4CC4)C3)c(F)cc2c1=O chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +JTHJALSDCPBPGX-GMCSDPSSSA-N CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1(C)CNC1CC1 chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +GLYTWEKHIIJNJV-IYTBCBOPSA-N CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1(C)CNC1CC1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RXUWTFCVEOKGNX-LITPUOQPSA-N CC1(CNC2CC2)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N/OCc1ccccc1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +ZPWQHFQFLLDVFH-LJUMEUDFSA-N CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)CC1CNC1CC1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +HLDWECJQMFKRJP-CAQPMQTCSA-N CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)CC1CNC1CC1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +NHKOVHGXOIDMTO-RHKOWXKBSA-N Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4C/C(=N/OCc5ccccc5)C(CNC5CC5)C4)nc32)c(F)cc1F chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +FMVSXTBCYWCYPK-KYHGBAKBSA-N CO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)CC1(C)CNC1CC1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +YVRIXFZZOCYYLV-OHUYPAJKSA-N CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)CC1(C)CNC1CC1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ULFYIBAASKDUHN-LRIZEKIPSA-N CC1(CNC2CC2)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C/C1=N/OCc1ccccc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MLYLUBOTNIGSLP-YNYSKQOJSA-N CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1CNC1CC1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IZVZATXTMZLQEC-XFZLPWFXSA-N C[C@H]1COc2c(N3C/C(=N/OCc4ccccc4)C(CNC4CC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WUCNGLAMNJUHKN-KRFWJXTKSA-N CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1(C)CNC1CC1 chembl_34, spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +IPKITCKSNCRWAG-WWYINEFVSA-N CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1(C)CNC1CC1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WWXLHCOZSJUDEN-ITLXUBQESA-N O=C(O)c1cn2c3c(c(N4C/C(=N/OCc5ccccc5)C(CNC5CC5)C4)c(F)cc3c1=O)OC[C@@H]2CF chembl_34, spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GWWDSWATHCIKJS-IQNNWMEESA-N CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4CF)CC1(C)CNC1CC1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FAYQLAOMCUXAMO-ITYLOYPMSA-N CO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CNC1CC1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CBSNTAOYDWOWLR-GBAJLSMSSA-N CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)CC1CNC1CC1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PNLFSENKVNKKSE-UHFFFAOYSA-N CC(C)=CCc1cccc2c1NC(=O)C2=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YZQZAWMWRZFYKB-UHFFFAOYSA-N COc1ccc(OCc2cn(Cc3cc(=O)oc4cc(OC)ccc34)nn2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NIFQSQFCKZAGBB-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(Cn3cc(COc4ccc(Cl)cc4)nn3)c2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MUUZVMIAPTWBPL-UHFFFAOYSA-N COc1ccc(OCc2cn(Cc3cc(=O)oc4ccc5ccccc5c34)nn2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NIIUWMQYLZOGFO-UHFFFAOYSA-N O=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)c2ccc3ccccc3c2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +JFPGVIIUCOFBHC-UHFFFAOYSA-N Cc1ccc2c(Cn3cc(COc4ccc(Br)cc4)nn3)cc(=O)oc2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RWHBKSIWJAWRBK-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(Cn3cc(COc4ccc(Br)cc4)nn3)c2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +VJNXBOGTHLVRHZ-UHFFFAOYSA-N O=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)c2cc(Br)ccc2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NLIGGZAYRGRIQJ-UHFFFAOYSA-N O=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)c2ccc(Cl)cc2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RHLGMYMMQMMNTB-UHFFFAOYSA-N COc1ccc(OCc2cn(Cc3cc(=O)oc4cc(C)ccc34)nn2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +OSEBYOFCHVEWLB-UHFFFAOYSA-N O=c1cc(Cn2cc(COc3ccc(Cl)cc3)nn2)c2cc(Br)ccc2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FVIJECFIKFVTFT-UHFFFAOYSA-N COc1ccc(OCc2cn(Cc3cc(=O)oc4cc(Cl)ccc34)nn2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FNJZTZXVBOOERC-UHFFFAOYSA-N Cc1ccc2c(Cn3cc(COc4ccc(Cl)cc4)nn3)cc(=O)oc2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +SFHOXYYTCYMLPU-UHFFFAOYSA-N COc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(Br)cc34)nn2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +YLGMMUJVWBYBMM-UHFFFAOYSA-N COc1ccc2oc(=O)cc(Cn3cc(COc4ccc(Br)cc4)nn3)c2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +DBYVVGSLAOPZML-UHFFFAOYSA-N COc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(OC)cc34)nn2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +JYADUKRJSOIRKB-UHFFFAOYSA-N O=c1cc(Cn2cc(COc3ccc(Cl)cc3)nn2)c2ccc(Cl)cc2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RYQCUFVIAAXTKH-UHFFFAOYSA-N O=c1cc(Cn2cc(COc3ccc(Cl)cc3)nn2)c2c(ccc3ccccc32)o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IRCRVCAQMOTTHQ-UHFFFAOYSA-N COc1ccc(OCc2cn(Cc3cc(=O)oc4c3ccc3ccccc34)nn2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +UBKJKODCGMIZEO-UHFFFAOYSA-N COc1ccc(OCc2cn(Cc3cc(=O)oc4cc(C)cc(C)c34)nn2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +CLHBEWRWUDPVGT-UHFFFAOYSA-N O=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)c2c(ccc3ccccc32)o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +WRTKZNAYPAIGGS-UHFFFAOYSA-N COc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(C)cc34)nn2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +VYYQUUJQHDBXNW-UHFFFAOYSA-N Cc1ccc2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7cc(C)ccc67)nn5)cc4)nn3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +SCHQERMZOPHWPB-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7ccc(C)cc67)nn5)cc4)nn3)c2c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +KAUDDRXTPCRJIE-UHFFFAOYSA-N Cc1ccc2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7c(C)c(C)ccc67)nn5)cc4)nn3)cc(=O)oc2c1C chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ADCYMKKWNVMBTK-UHFFFAOYSA-N Cc1cc(C)c2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7cc(C)cc(C)c67)nn5)cc4)nn3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MWYBZFCFCBVZIA-UHFFFAOYSA-N O=c1cc(Cn2cc(COc3ccc(OCc4cn(Cc5cc(=O)oc6c5ccc5ccccc56)nn4)cc3)nn2)c2ccc3ccccc3c2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +WTYNIDMDVAUSBY-UHFFFAOYSA-N COc1ccc2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7cc(OC)ccc67)nn5)cc4)nn3)cc(=O)oc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IFDKAJZHSHFNDP-JFVPRCSHSA-N C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12CC[C@@](C)(CCO)O2 chembl_34 4.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YFZJQIIMAQTITD-ROOHJKHHSA-N CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H](C)[C@]23CC[C@](C)(CC(=O)O)O3)C1(C)C chembl_34 4.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KCLVLUSMFYUPAY-BFAVYNAKSA-N C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 chembl_34 4.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NKNBWLXFSRLYGQ-JKTDJZPLSA-N C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=CC(=O)OC1 chembl_34 4.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NLVMTSRTOGOFQD-HWCKGJQFSA-N CC1=CCC[C@H]2[C@](C)(CC/C(C)=C/C(=O)O)[C@@H](C)CC[C@@]12C chembl_34 5.0 4.5 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VDTYGZQTXPZLNA-NXLIMIMUSA-N C/C(=C\C(=O)O)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]12 chembl_34 4.0 3.5 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VDTYGZQTXPZLNA-CMOYGFMLSA-N C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12 chembl_34 4.0 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZIERSMJBWUDONC-TZGMAQLOSA-N C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1CC[C@@H]1O[C@@]12C chembl_34 4.0 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZIERSMJBWUDONC-YDTHNHITSA-N C/C(=C\C(=O)O)CC[C@]1(C)[C@@H](C)CC[C@]2(C)[C@H]1CC[C@H]1O[C@]12C chembl_34 4.0 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZRBVLPTYPKUIAH-QIYDDFJZSA-N C[C@H]1CC=C2[C@@H](CC[C@@H](O)C2(C)C)[C@]1(C)CCC1=CC(=O)OC1 chembl_34 4.0 4.0 ['Halimane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NVLJYZLKNZPYEN-WOCWYEKDSA-N C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 chembl_34 4.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WYILZUNRSQQGGJ-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3CC2CC2)n1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZWFDKDJACHDCTD-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2)n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OASRPQGIAVRUTF-STMIOCHKSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LJBXVUXQYKMEAF-GDHULSEBSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QQUWTRWVRBOMOY-UIEBMNTLSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1COC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FRDSIJNIQUPVHU-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ccccn2)c2cc(-c3cccnc3)cnc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +POFPPABXMSIODC-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-c3cccnc3)cnc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XIUCBZPGIAUMIP-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2nccc(CCO)n2)c2cc(-c3cccnc3)cnc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XCUCCYLERMHPOZ-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2nccc(CCCO)n2)c2cc(-c3cccnc3)cnc12 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IFTTUGFCNSYYPC-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(C)c(CCCC(=O)O)n2)c2cc(-c3cccnc3)cnc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VPORVXWUNGMCSE-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(C)cn2)c2cc(-c3cccnc3)cnc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZKSQZMXEUWNNNF-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(CC)cn2)c2cc(-c3cccnc3)cnc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WTCOWCVHNYKOQH-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(OC)cn2)c2cc(-c3cccnc3)cnc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KHZZWRJEDBHEHJ-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(F)cn2)c2cc(-c3cccnc3)cnc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WIULRCJICPDMEI-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(Cl)cn2)c2cc(-c3cccnc3)cnc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KJSWMKDXHAFJOL-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3cccnc3)cnc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YKRKUHQNUKKNJV-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-n3cnc(C(=O)NC4CC4)c3)cnc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PRJJVGQRVGJLKR-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-c3ccn(C)c(=O)c3)cnc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WPRFMKOJYNCPRW-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(Cl)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YHEOKQHTQNPMRK-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(CC)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AIWNIXFVIBRJOR-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HMINUNKKLNSQRF-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(CCO)c(=O)c3)cnc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YLSYQKDIZQYYGN-UHFFFAOYSA-N CCNC(=O)Nc1nc(CO)c(-c2ccc[nH]2)s1 chembl_34 4.5 [] ['Proline alkaloids'] ['Alkaloids'] gram-positive +AYFUXVMMSQLDMG-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(Br)cn2)C(c2cn(-c3ccccc3)nc2-c2ccccc2)n2ncnc2N1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OSVBELMFUQAILF-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(Br)cn2)C(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n2ncnc2N1 chembl_34 6.0 acid-fast +PAWZSKWZBCJWTL-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(Br)cn2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)n2ncnc2N1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GLUFOHFAPKNFGY-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccccn2)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n2ncnc2N1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FIBJUGYQBXPYLB-UHFFFAOYSA-N CC1=C(C(=O)Nc2ccc(Br)cn2)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)n2ncnc2N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +WCQXEXPQRODTLZ-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2nccc(C)n2)c2cc(-c3cccnc3)cnc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YPMBAKPUYADMEW-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(C)c(CCC(=O)O)n2)c2cc(-c3cccnc3)cnc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VVTCBHKDMOUUNZ-UHFFFAOYSA-N CCNC(=O)Nc1cn(-c2ncc(C)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KMGHDJZVIVBYRS-ZCFIWIBFSA-N CCOC(=O)[C@H](c1c(C)[nH][nH]c1=O)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NPSGAQILTCCAEE-LLVKDONJSA-N COc1ccccc1[C@H](c1c(C)[nH][nH]c1=O)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +PODZEJNBYMKCKW-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1[N+](=O)[O-])c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 4.0 gram-positive +POAFRBGFRPCEEJ-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1Cl)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SLSYBVQTOYCNOH-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1cccc(Br)c1)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 5.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OJVOKDUJLHNIPV-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1ccc(F)cc1)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 4.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +TYFQMMUOLAZYGE-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1ccc(Cl)cc1)c1c(O)[nH]c(=S)[nH]c1=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FHVSXEWCBAIRKI-ZCFIWIBFSA-N CCC[C@H](c1c(C)[nH][nH]c1=O)c1c(O)[nH]c(=S)[nH]c1=O chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IJVNYKRSABDAAL-ZCFIWIBFSA-N CCC[C@H](c1c(C)[nH][nH]c1=O)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IDVYJHKJACAKLD-SECBINFHSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1cccnc1)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BUAZQRRLOVBAOT-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1cccc(O)c1)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.5 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VOFXGUNTXLPVNA-LLVKDONJSA-N COc1ccc([C@H](c2c(C)[nH][nH]c2=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1 chembl_34 4.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HHUBIUZBJQWLSI-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 4.0 gram-positive +ONPIJIOAUWWCEX-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 4.0 gram-positive +BWYAOSOIPHMDGL-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1ccc(Cl)cc1)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 5.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SHVKNJOCZKXBAH-SNVBAGLBSA-N Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O chembl_34 4.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CNJRLNGDARBCTB-BTQIBKBOSA-N O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2ON=C(c3ccc(Br)cc3)[C@H]21 chembl_34 5.0 5.5 5.0 [] [] ['Terpenoids'] gram-negative +RRLTVWOEEXWMRC-BTQIBKBOSA-N O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2ON=C(c3ccc(Cl)cc3)[C@H]21 chembl_34 4.5 [] [] [] gram-positive +VTBWKOISABYGLD-KYHPRHEASA-N OC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccc4ccccc4c3)=NO[C@H]12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JQLBBXSFQXKLQC-QVHKTLOISA-N N#Cc1ccc(C2=NO[C@@H]3[C@H](CO)C[C@H](CO)[C@H]23)cc1 chembl_34 5.0 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +BZLDPXLBLRKWIJ-IQOUGMIPSA-N OC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccc(Br)cc3)=NO[C@H]12 chembl_34 4.0 [] [] [] gram-positive +DJEAKTMEAKIPCI-XSPYEYLBSA-N OC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccccc3Cl)=NO[C@H]12 chembl_34 4.0 [] [] [] gram-positive +AZOVDYUERUJOAH-YHYOWMERSA-N COc1ccc(C2=NO[C@@H]3[C@H](CO)C[C@H](CO)[C@H]23)cc1OC chembl_34 4.0 6.0 5.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +WLDAQNRTPYBKNM-LIMOIJHXSA-N COc1ccc(C2=NO[C@H]3[C@@H]2[C@@H](C(=O)O)C[C@H]3C(=O)O)cc1OC chembl_34 4.0 4.0 [] [] [] fungi +LHIMXHASPNMNAK-BTQIBKBOSA-N O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H]2ON=C(c3ccc(F)cc3)[C@H]21 chembl_34 4.5 [] [] ['Terpenoids'] gram-negative +VEGXETMJINRLTH-BOZYPMBZSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34, spark 6.0 5.5 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +DKZOSCSWYWCMRH-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NCC(O)CSc4ncn(Cc5ccc(Cl)cc5Cl)n4)C3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RQUKMCBLMMCRTB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NCC(O)CSc4ncn(Cc5ccc(Cl)c(Cl)c5)n4)C3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AXZCQTZEDXREJP-UHFFFAOYSA-N Sc1ncn(Cc2ccc(Cl)cc2Cl)n1 chembl_34 3.0 4.0 [] [] [] gram-negative +JYNYIPSHKRSPKQ-UHFFFAOYSA-N Sc1ncn(Cc2ccc(Cl)c(Cl)c2)n1 chembl_34 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JLIYEEFSNJXYJK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4cnc(S)n4)CC3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DALIXIZMTXQCLT-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC(O)Cn4cnc(S)n4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FZFCGQYLQCYTHC-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NCC(O)Cn4cnc(S)n4)C3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RCRATHUPRKNUPO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)CSc4nccn4C)CC3)cc21 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +WNDZETGMHZWDBE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)CSc4nnnn4C)CC3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YYSYFSTVJGIXSU-UHFFFAOYSA-N Cn1ccnc1SCC(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +LBIAMUVNRKJQPP-UHFFFAOYSA-N CC(C(O)CSc1nnnn1C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PMMNFZPVQZDAKP-UHFFFAOYSA-N Cn1ccnc1SCC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MNUDXXIWZVGCKW-UHFFFAOYSA-N Cn1nnnc1SCC(O)CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GUZBELJWOIXYSI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)CSc4ncn(Cc5ccc(Cl)cc5Cl)n4)CC3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CJBBXVVFQUMVFR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)CSc4ncn(Cc5ccc(Cl)c(Cl)c5)n4)CC3)cc21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KCNQGBYZHOHIOK-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC(O)CSc4ncn(Cc5ccc(Cl)cc5Cl)n4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JLRTYRBVBAWHBG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC(O)CSc4ncn(Cc5ccc(Cl)c(Cl)c5)n4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NPVBBQBSNPUXPX-CIYGRLDZSA-N CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(OC)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 6.0 5.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +GKDHISIDBBZSEK-DLMPKTPHSA-N CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(OC)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 6.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +VKUKIBXGSJGOCU-XEVYVBOWSA-N CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 6.0 5.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +OSERMIPXNLXAPD-MJMYBOKFSA-N CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 6.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +BQBQRISTBZWETD-FLDSCQNXSA-N CC[C@@H]1[C@@H](C)O[C@@](OC)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(OC)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1 chembl_34 6.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] gram-positive +XZNUGFQTQHRASN-XQENGBIVSA-N CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O chembl_34 4.5 4.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] acid-fast +SUHCUKRFRUAUMP-FBVXFENJSA-N C=C1NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)C(C)C)CSC[C@@H](C(=O)NC2CCSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H]3CSC[C@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CSC[C@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@@H](CS/C=C/NC5=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4C(O)C(O)CN4C3=O)[C@H](C)O)NC(=O)CNC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@H](CC(C)C)NC1=O chembl_34 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JSXNCHXYIAITSK-FBVXFENJSA-N C=C1NC(=O)[C@H](Cc2c[nH]c3ccc(Br)cc23)NC(=O)[C@@H](NC(=O)/C(=C/C)NC(=O)[C@@H](N)C(C)C)CSC[C@@H](C(=O)NC2CCSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H]3CSC[C@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CSC[C@H]5NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@@H](CS/C=C/NC5=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4C(O)C(O)CN4C3=O)[C@H](C)O)NC(=O)CNC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@H](CC(C)C)NC1=O chembl_34 7.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JLGOGFIHBRJQHY-PXOLEDIWSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 chembl_34 6.0 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +RCZIEUREMHXUHY-UHFFFAOYSA-N CCCCCCCCC(=O)c1cccc2c1C=C(CCCCCCC)C1(OCc3c(O)cccc31)O2 chembl_34 4.0 [] [] ['Polyketides'] gram-negative +VLQVVLPJBOTZFE-UHFFFAOYSA-N Cc1nn(CC(=O)N2c3ccccc3Sc3ccccc32)c(=N)s1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GDLFPOYTVMMFST-UHFFFAOYSA-N Cc1nn(CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c(=N)s1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +POIWOJMJUNYPKN-UHFFFAOYSA-N Cc1nn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)c(=N)s1 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MEGRNROYSCMSNZ-UHFFFAOYSA-N N=c1sc(-c2ccc(Cl)cc2)nn1CC(=O)N1c2ccccc2Sc2ccccc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DIWJVOACFNZLMC-UHFFFAOYSA-N N=c1sc(-c2ccc(Cl)cc2)nn1CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +YSACGVRQMLOAHA-UHFFFAOYSA-N N=c1sc(-c2ccc(Cl)cc2)nn1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NRRQEJMUPUYHNT-UHFFFAOYSA-N Cc1ccc(-c2nn(CC(=O)N3c4ccccc4Sc4ccccc43)c(=N)s2)cc1 chembl_34 6.0 [] [] [] acid-fast +YVBWEDWUFBORFA-UHFFFAOYSA-N Cc1ccc(-c2nn(CC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c(=N)s2)cc1 chembl_34 4.0 [] [] [] acid-fast +ROPDCMSKLMSVAJ-UHFFFAOYSA-N Cc1ccc(-c2nn(CC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)c(=N)s2)cc1 chembl_34 4.0 [] [] [] acid-fast +SNTITEMQLZNBDK-UHFFFAOYSA-N N=c1sc(-c2ccc(F)cc2)nn1CC(=O)N1c2ccccc2Sc2ccccc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JAMUZRJZZIGEEO-UHFFFAOYSA-N N=c1sc(-c2ccc(F)cc2)nn1CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NRSCWHKQCPZPGZ-UHFFFAOYSA-N N=c1sc(-c2ccc(F)cc2)nn1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ATLLJWKKZWYNDY-UHFFFAOYSA-N CCCc1nn(CC(=O)N2c3ccccc3Sc3ccccc32)c(=N)s1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +IERNQFQUJYCWCP-UHFFFAOYSA-N CCCc1nn(CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c(=N)s1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JMEKGOUBVHKJFN-UHFFFAOYSA-N CCCc1nn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)c(=N)s1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FZYXUQNZUMHUSQ-UHFFFAOYSA-N COc1ccc(-c2nn(CC(=O)N3c4ccccc4Sc4ccccc43)c(=N)s2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MYIQWLXYVRYDCA-UHFFFAOYSA-N COc1ccc(-c2nn(CC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)c(=N)s2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JYCUEUPMHZNKDS-UHFFFAOYSA-N COc1ccc(-c2nn(CC(=O)N3c4ccccc4Sc4ccc(C(F)(F)F)cc43)c(=N)s2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GVQQHZADXOYYIU-UHFFFAOYSA-N N=c1sc(-c2cccs2)nn1CC(=O)N1c2ccccc2Sc2ccccc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QEUCVZYOPRZHED-UHFFFAOYSA-N N=c1sc(-c2cccs2)nn1CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KMWULLXMXVMPQI-UHFFFAOYSA-N N=c1sc(-c2cccs2)nn1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OWCCARUOGXYCTR-SQFISAMPSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 6.0 fungi +IMYFQNJHSVCMDT-AGZLXIDLSA-N CC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 6.0 fungi +FKKGBFXFKWURJW-DDNNWOMUSA-N CCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +CSVATAKEAXPNAD-ICFOKQHNSA-N CCC(CC)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 4.5 fungi +ORFNEKBVCOCIOQ-XCXBMYBGSA-N C=CCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 4.5 fungi +PYXNTTOYUHHAJY-XCXBMYBGSA-N C/C(CC(C)C)=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 6.0 fungi +YVKKPJPKWQSQOH-WOZMVSLESA-N CCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.5 fungi +JHKZXHRBHPMONY-UJYJBITFSA-N CCCC/C(CC)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.5 fungi +BCUZGDOLTRYXFK-NUEPIQMRSA-N CCCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 fungi +VPJFMRLRQAEYGM-ICFOKQHNSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.5 fungi +JRQAJHOAUZNUAC-KIYKMXTMSA-N CC1CCC/C1=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.5 fungi +MOAGDYLEMPJRMD-ARGJOIDYSA-N CC1CC/C(=N\N=C2/SCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1 chembl_34 4.0 fungi +KHWRFKWEMZYWGI-VLGSPTGOSA-N O=C1CS/C(=N\N=C2CCCCC2)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +ZYFGEQACNLCYKJ-OAEQQSCFSA-N CC1CCCC/C1=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +XZBBDSVCZPFGGJ-YNYPCVJTSA-N CC1CCC(=N/N=C2\SCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)CC1 chembl_34 4.5 fungi +TXLNZIUWCQJDMX-ZPHPHTNESA-N O=C1CS/C(=N\N=C2CCCCCC2)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +OQUINCBQKVJGIP-ZZEZOPTASA-N O=C1CS/C(=N\N=C2CCCCCCC2)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +CLSFYAIKHLIYQT-CDOHVDKQSA-N C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)C1CCCCC1 chembl_34 4.5 fungi +KNXHFONMFOFSSU-RJMSOGDHSA-N O=C1CS/C(=N\N=C\c2ccco2)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +CGJOXVQZDHTEAB-UNEKJRSWSA-N C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)c1ccco1 chembl_34 5.0 fungi +MAAVYOWNWLFNEW-UNEKJRSWSA-N C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)c1cccs1 chembl_34 5.5 fungi +HPUUUZSGWCKUOC-CDOHVDKQSA-N C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 chembl_34 5.0 fungi +YMYIWFGSJKQESD-RQBLTKDGSA-N O=C1CS/C(=N\N=C\c2cccnc2)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 fungi +NVNULRPKPPERKR-PRAGTUARSA-N C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)c1ccccn1 chembl_34 5.0 fungi +RHNWOFOOTITJQQ-VJIOARKRSA-N O=C1CS/C(=N\N=C\c2ccc3c(c2)OCO3)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +NXGCQHPOOPNIGA-FNUFSRGGSA-N O=C1CS/C(=N\N=C\c2cccc3ccccc23)N1Cc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +QXHHHPZILQDDPS-UHFFFAOYSA-N Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DGNMPCXAMWRDNC-ZPHPHTNESA-N CC(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AQYSMZBJMSECBY-CDOHVDKQSA-N CC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 chembl_34 6.0 [] [] [] fungi +XKDSWHNPONGDSB-WQNZTSTFSA-N CCC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BCAKRQDGOCGVMT-VZCXRCSSSA-N CCC(CC)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 chembl_34 5.5 [] [] [] fungi +ZRJBUKYUPMMJLY-VHCHDEHKSA-N C=CCC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 chembl_34 6.0 [] [] [] fungi +UVRAJVNVPFAEFU-VHCHDEHKSA-N C/C(CC(C)C)=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12 chembl_34 5.5 [] [] [] fungi +WHFKVXKPZSPNKO-CGRMPOQBSA-N CCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 chembl_34 5.5 [] [] [] fungi +UFKLWFABFUUYPM-AECZSIAKSA-N CCCC/C(CC)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 chembl_34 5.5 [] [] [] fungi +KDFQKSWCFIYXBC-XRAPFCFLSA-N CCCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 chembl_34 5.0 [] [] [] fungi +ZZVVWWQMDHBMRA-VZCXRCSSSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LKQZUHQBHPHKTL-MDGJMTNSSA-N CC1CCC/C1=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12 chembl_34 5.5 [] [] ['Alkaloids'] fungi +DHEKXOGWFINXOI-BYVORTCQSA-N CC1CC/C(=N\N=C2/SCC(=O)N2Cc2cccc3ccccc23)C1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +XSYHNLFQLFFMBI-XDOYNYLZSA-N O=C1CS/C(=N\N=C2CCCCC2)N1Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RYIWGCODODQTKJ-QSJAFLSSSA-N CC1CCCC/C1=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SAXYIOYOLSCRIG-ZFMSCQQDSA-N CC1CCC(=N/N=C2\SCC(=O)N2Cc2cccc3ccccc23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DSBQMXUZRBAQLC-LNVKXUELSA-N O=C1CS/C(=N\N=C2CCCCCC2)N1Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JRVFIQWPMFTGKY-GYHWCHFESA-N O=C1CS/C(=N\N=C2CCCCCCC2)N1Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZYINHQLKLFPDCD-NGAXQJCKSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12)C1CCCCC1 chembl_34 5.0 [] [] [] fungi +NJPQITFBTNXCNQ-YOPNLDQXSA-N O=C1CS/C(=N\N=C\c2ccco2)N1Cc1cccc2ccccc12 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JLJYJBXVIJMYKT-KIRJRVOOSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12)c1ccco1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +NEZOIRXQWIWCJY-KIRJRVOOSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12)c1cccs1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +PWORUHWLNDUADX-NGAXQJCKSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ABPRJUHIDCGMLB-MPAXWDSHSA-N O=C1CS/C(=N\N=C\c2cccnc2)N1Cc1cccc2ccccc12 chembl_34 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +KGUBRWYOMKBPFB-MJWRSECNSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12)c1ccccn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LNQXIWXOZOCONX-BEQDUNLMSA-N O=C1CS/C(=N\N=C\c2ccc3c(c2)OCO3)N1Cc1cccc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KPZVITNIDHLFHL-ICIUVLAYSA-N O=C1CS/C(=N\N=C\c2cccc3ccccc23)N1Cc1cccc2ccccc12 chembl_34 4.5 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NNAKGKPDPUATFZ-ICFOKQHNSA-N CC(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 6.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +GOJQRUKXPVPTJJ-IUMGADTDSA-N CC/C(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 5.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +ROOQSRXJKZETAQ-ONMBGNKZSA-N CCC/C(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 6.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +XJUBVGNJAPWQSR-ZPHPHTNESA-N CCC(CC)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +HHQKCBQOGRIZLL-UCNDJUHZSA-N C=CCC/C(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 4.5 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +BUXRZUQMTUYDJP-UCNDJUHZSA-N C/C(CC(C)C)=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 6.0 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +RXEQKQWCMVIJMS-OYLDMMOPSA-N CCCCC/C(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 5.5 ['Isoindole alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +WJMKAEWMFARREX-OYLDMMOPSA-N CCCC/C(CC)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +NNGUQDQDEYFELP-KIRJRVOOSA-N CCCCCC/C(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +IGPANSHTABOGLQ-ZPHPHTNESA-N O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C1CCCC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KQNZDJIJTPGOFD-NUEPIQMRSA-N CC1CCC/C1=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +CNUURHDBOOURCP-UCNDJUHZSA-N CC1CC/C(=N\N=C2/SCC(=O)N2CN2C(=O)c3ccccc3C2=O)C1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KQIMRQRKRBNZDD-ZZEZOPTASA-N O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C1CCCCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +AEUBLSKHGNWBFY-HRKWWOKKSA-N CC1CCCC/C1=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +JSVQJSPLPTYOAD-SAGWUOGSSA-N CC1CCC(=N/N=C2\SCC(=O)N2CN2C(=O)c3ccccc3C2=O)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KMYWBLPUVHHJNE-VZCXRCSSSA-N O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C1CCCCCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +WTJQTMNXICSKCX-XDOYNYLZSA-N O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C1CCCCCCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +SWVNMEYCBQBDQJ-JFNKQFOPSA-N C/C(=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O)C1CCCCC1 chembl_34 4.5 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +PQIILSDARIATON-SUAYMTCYSA-N O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C\c1ccco1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +LHWLRJOPASBQFZ-IVUIJMHVSA-N C/C(=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O)c1ccco1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +RJHYNHHFEUEDHM-IVUIJMHVSA-N C/C(=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O)c1cccs1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +OUXPIVSQEJYUGR-JFNKQFOPSA-N C/C(=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CDMXIUCFRMYSBO-HXSLREHHSA-N O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C\c1cccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LYWREEOHVZPRRM-RQYUSLAUSA-N C/C(=N\N=C1/SCC(=O)N1CN1C(=O)c2ccccc2C1=O)c1ccccn1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +PGADLSYIVUEZPS-BPQLSNLKSA-N O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C\c1ccc2c(c1)OCO2 chembl_34 4.5 [] [] ['Alkaloids'] fungi +DZQVGJFYPFHQSN-IVZTXLFASA-N O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C\c1cccc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CSFZVDVXBOTWBV-AMGKYWFPSA-N NC(=S)NC[C@H]1CN(c2ccc(C3CCCCC3=O)c(F)c2)C(=O)O1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FIHUHKNMZVROPU-CYBMUJFWSA-N CC(=O)N(O)C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MMVVQWHXKIAXOJ-XYHAGOFUSA-N CC1=CC(=O)[C@]2(CC[C@@H](C)C(=O)O2)[C@H](O)[C@@H]1O chembl_34 7.0 [] [] [] gram-positive +KBOKFMMFNBVWFW-XYHAGOFUSA-N CC1=CC(=O)[C@](O)(CC[C@@H](C)C(=O)O)[C@H](O)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +YYHLRTDGNHDAMG-GDECHXLSSA-N COC(=O)[C@H](C)CC[C@@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O chembl_34 6.0 [] [] [] gram-positive +ULDXJEZSBHJNBZ-BNJSVDCOSA-N CC1=CC(=O)[C@]2(CC/C(C)=C/CC(=O)O)O[C@@H]2[C@@H]1O chembl_34 6.0 [] ['Meroterpenoids'] ['Polyketides'] gram-positive +SFHMKUALUHIBHB-BIHARUESSA-N CC1=CC(=O)[C@]2(C/C=C(\C)CCC(=O)O)O[C@@H]2[C@@H]1O chembl_34 6.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +HUIDPQDMTRJLRT-UHFFFAOYSA-N Clc1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1 chembl_34 5.0 [] [] [] acid-fast +DTPIZVVEMLNNFK-UHFFFAOYSA-N Clc1ccc(OCc2cn(Cc3cccc(Cl)c3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XQGLRMYTNLZIEO-UHFFFAOYSA-N Clc1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DEDYXTUHYRGBKT-UHFFFAOYSA-N O=[N+]([O-])c1cccc(Cn2cc(COc3ccc(Cl)cc3)nn2)c1 chembl_34 5.0 acid-fast +BBTCRSDISSRMQN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cn2cc(COc3ccc(Cl)cc3)nn2)cc1 chembl_34 5.0 acid-fast +CRUCNUFWALUDST-UHFFFAOYSA-N Cc1ccc(OCc2cn(Cc3cccc(Cl)c3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GAQBZCUPCJKNJQ-UHFFFAOYSA-N Cc1ccc(OCc2cn(Cc3ccc(Cl)cc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ABHUJFAAKDFMHD-UHFFFAOYSA-N Cc1ccc(OCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc1 chembl_34 5.0 acid-fast +XPCROUBQTBRSDF-UHFFFAOYSA-N Brc1ccc(Cn2cc(COc3ccccc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HXBKFTSYTQXDAW-UHFFFAOYSA-N Clc1cccc(Cn2cc(COc3ccccc3)nn2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XYIMEEOPOCLRJY-UHFFFAOYSA-N Clc1ccc(Cn2cc(COc3ccccc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GNADMQXNAGKMKS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cn2cc(COc3ccccc3)nn2)cc1 chembl_34 5.0 acid-fast +IOZFBVWJJBMJMR-UHFFFAOYSA-N Cc1cc(OCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)ccc1Cl chembl_34 5.0 acid-fast +XSLJAFVVGNCVBY-UHFFFAOYSA-N Cc1cc(OCc2cn(Cc3ccc(Cl)cc3)nn2)ccc1Cl chembl_34 5.0 [] [] [] acid-fast +NPKFHEFPRFAFIO-UHFFFAOYSA-N Clc1ccc(Cn2cc(COc3c(Cl)cc(Cl)cc3Cl)nn2)cc1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] acid-fast +UWRQDORGSWZPKG-UHFFFAOYSA-N Clc1cc(Cl)c(OCc2cn(Cc3ccc(Br)cc3)nn2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BPTBYXXDOZTGMQ-UHFFFAOYSA-N O=Cc1cn(-c2nc(-c3cc4ccccc4oc3=O)cs2)nc1-c1ccccc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RZAGFWNPJAEPPL-UHFFFAOYSA-N O=Cc1cn(-c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)nc1-c1ccccc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MMZZSWVAXXCGTA-UHFFFAOYSA-N O=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccccc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +TZJHFLAZFVSYNA-UHFFFAOYSA-N O=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccccc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FONDRZKQMLLWBL-UHFFFAOYSA-N O=Cc1cn(-c2nc(-c3cc4cc(Br)cc(Br)c4oc3=O)cs2)nc1-c1ccccc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KFSIRGRDADUFSL-UHFFFAOYSA-N O=Cc1cn(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)nc1-c1ccccc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MRPAHBAKVGGNKL-UHFFFAOYSA-N O=Cc1cn(-c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YOBMXFBNTOAJGA-UHFFFAOYSA-N O=Cc1cn(-c2nc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)cs2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GVDSGSNQGKTQDV-UHFFFAOYSA-N O=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AEBVRWZKJXXHFF-UHFFFAOYSA-N COc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(Cl)cc5)n4)n3)c(=O)oc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UVTBPKJHHWCOGN-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3nc(-c4cc5ccccc5oc4=O)cs3)cc2C=O)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UXVZHQIRTKXTSI-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)cc2C=O)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GTESRUPFPQENRF-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Cl)cc(Cl)c5oc4=O)cs3)cc2C=O)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UFXNTBVZGPQZIK-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3nc(-c4cc5cc(Br)cc(Br)c5oc4=O)cs3)cc2C=O)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WMFXWASMZFBXFT-UHFFFAOYSA-N COc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(C)cc5)n4)n3)c(=O)oc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WAOIDKLDJMXRNZ-NKIUBINRSA-N CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +FZKKKIVVVMBEGM-YTTYSBNYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](Oc4ccccc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +VPJDXFXMGFPREL-IXZCCNNGSA-N COc1ccc([C@@H]2C[C@@]34COC[C@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +QEPGRRAJCCSTOK-YFLOMIMVSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](n4ncc6ccccc64)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +KOPMWADMJSMZHL-YFLOMIMVSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](n4cc6ccccc6n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +YEVWXJXRYPHNDM-SGLXIKDMSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](n4cccn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DXBDXELMSHQNJA-JSTZBWGQSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](n4cncn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +OOQLFFXEGWOTNZ-JSTZBWGQSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](n4cnnc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +ZAJOJJINSWBTDQ-CLDVZOMLSA-N CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCCN chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +ADWWHHWYQUJSHM-XSNFAKKZSA-N CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(C)(C)N chembl_34 5.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +YBRDMVZHGGRQQD-HEDLXCFYSA-N CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@@](C)(N)C(C)C chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +YBRDMVZHGGRQQD-ADSZJUJISA-N CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +HTNLWBMLUJXCFT-ADSZJUJISA-N Cc1nnnn1[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +PEDRGGCPTMMQQD-RMTRTUDCSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4nnnc4N)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +ZEICOBPBKHLSPA-MYYKARKLSA-N CC(=O)Nc1nnnn1[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +BZMJJHZIRLHHJF-ADSZJUJISA-N Cc1nnn([C@@H]2C[C@@]34COC[C@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)C)n1 chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +ATBYXTSCPAUSJJ-MYYKARKLSA-N CC(=O)Nc1nnn([C@@H]2C[C@@]34COC[C@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)C)n1 chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +UXDWBLUXSMTABF-RQBQJWQNSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@@](C)(C(C)C)N(C)C)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +PTLFKVOVYJRPHX-RQBQJWQNSA-N CCN[C@@](C)(CO[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +NKCVNFJTHNXBBI-HEVRBMGISA-N CCCN[C@@](C)(CO[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +SPPJERVAFSOKPH-NOVKVKRDSA-N CCCCN[C@@](C)(CO[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 4.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +NTBFHMZIAFHMSU-RMTRTUDCSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +ONNKIFZCRYLZFN-NZMJXAMZSA-N CN[C@@](C)(CO[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 5.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +OPYGFNJSCUDTBT-BIFWYXARSA-N CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C chembl_34 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DJKVAVBPZJTGCN-PKTZIBPZSA-N CC(=O)n1cc([C@H]2CCC[C@@H](c3cn(C(=O)O)c4ccccc34)c3[nH]c4ccccc4c32)c2ccccc21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RRUTUQGGIJKSQK-PKTZIBPZSA-N CC(=O)n1cc([C@H]2CCC[C@@H](c3c[nH]c4ccccc34)c3[nH]c4ccccc4c32)c2ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQLLMOHGZIBOOB-FTJBHMTQSA-N CC(=O)n1cc([C@H]2CC[C@@H](c3cn(C(C)=O)c4ccccc34)c3c2c2ccccc2n3C(C)=O)c2ccccc21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DDMRZCMFCKGNLY-RPWUZVMVSA-N CC(=O)n1cc([C@@H]2CC[C@H](c3cn(C(C)=O)c4ccccc34)c3c2[nH]c2ccccc32)c2ccccc21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RASDQUZFDIWNSB-VXKWHMMOSA-N c1ccc2c([C@@H]3CCCC[C@@H](c4c[nH]c5ccccc45)c4c3[nH]c3ccccc43)c[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NHXHDFAGTDTMSK-SFTDATJTSA-N Clc1ccc2c([C@@H]3CCC[C@@H](c4c[nH]c5cc(Cl)ccc45)c4c3[nH]c3cc(Cl)ccc43)c[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OFHSHAHQLIROFJ-OALUTQOASA-N Clc1ccc2[nH]cc([C@@H]3CCC[C@@H](c4c[nH]c5ccc(Cl)cc45)c4c3[nH]c3ccc(Cl)cc43)c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JOOBMEYCWJHRAK-SFTDATJTSA-N c1ccc2c([C@@H]3CCC[C@@H](c4c[nH]c5ccccc45)c4c3[nH]c3ccccc43)c[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BOJCOSNUVGDYNB-PMACEKPBSA-N Clc1ccc2c([C@@H]3CC[C@@H](c4c[nH]c5cc(Cl)ccc45)c4c3[nH]c3cc(Cl)ccc43)c[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IREONDSCQDYOKF-ROUUACIJSA-N Clc1ccc2[nH]cc([C@@H]3CC[C@@H](c4c[nH]c5ccc(Cl)cc45)c4c3[nH]c3ccc(Cl)cc43)c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +USQYRNLWYOFECX-PMACEKPBSA-N c1ccc2c([C@@H]3CC[C@@H](c4c[nH]c5ccccc45)c4c3[nH]c3ccccc43)c[nH]c2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WGWDIZCURQUFTF-DFYOXDBWSA-N BrC1[C@@H](c2c[nH]c3ccccc23)c2[nH]c3ccccc3c2[C@@H]1c1c[nH]c2ccccc12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SEESSSRPRSWLAA-DFYOXDBWSA-N ClC1[C@@H](c2c[nH]c3ccccc23)c2[nH]c3ccccc3c2[C@@H]1c1c[nH]c2ccccc12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AAFLSVRXWYBGTG-PMACEKPBSA-N c1ccc2c([C@@H]3C[C@@H](c4c[nH]c5ccccc45)c4c3[nH]c3ccccc43)c[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XBHOUXSGHYZCNH-UHFFFAOYSA-N c1ccc(-c2nc3ccccc3s2)cc1 chembl_34 4.5 4.5 [] [] [] gram-positive +KVYZTLUBKLUONP-UHFFFAOYSA-N Clc1ccccc1-c1nc2ccccc2s1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AMWVFOHECZHTQT-UHFFFAOYSA-N Cc1ccccc1-c1nc2ccccc2s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MWIDLEVLPMTJDU-UHFFFAOYSA-N Fc1ccc(-c2nc3ccccc3s2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XCMGDNMMLIJSQA-UHFFFAOYSA-N Brc1cccc(-c2nc3ccccc3s2)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +PYOHHBLCCRIMFM-UHFFFAOYSA-N c1coc(-c2nc3ccccc3s2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JHGJRAIQCJVGGZ-UHFFFAOYSA-N c1ccc2[nH]c(-c3nc4ccccc4s3)cc2c1 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CNDVGJHQJAJTJK-UHFFFAOYSA-N c1csc(-c2nc3ccccc3s2)c1 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XSWCYXIBEZMXMM-UHFFFAOYSA-N c1ccc(-c2nc3ccccc3s2)nc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MVVGSPCXHRFDDR-UHFFFAOYSA-N Oc1ccccc1-c1nc2ccccc2s1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WMNFVUHNJUDHER-UHFFFAOYSA-N CC(C)CCCCCCC(=O)c1nc[nH]c1N chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +OPDPHQGPKVQMGO-UHFFFAOYSA-N CCC(C)CCCCCCC(=O)c1nc[nH]c1N chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +HVRLJYZYWHGCHO-YSUPIUSASA-N CCCCCCCCSC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O chembl_34 4.0 4.0 5.0 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] fungi +CCCPIQQNDCGGSJ-YVIXJWIESA-N CCCCCCCCCCSC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O chembl_34 4.0 4.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] acid-fast +DVCRMFQZHJXTHZ-RTLCPVGDSA-N CCCCCCCCCCCCSC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O chembl_34 5.0 4.0 5.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] acid-fast +XHALCYWPUUJFKY-NJJXAXELSA-N CCCCCCCCCCCCCCSC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O chembl_34 5.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +XUWMVIGVZMBRMF-UETWFWAHSA-N CCCCCCCCCCCCCCCCSC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O chembl_34 4.0 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +MQEDEUKCNBJLEL-RTLCPVGDSA-N CCCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O chembl_34 4.0 4.0 4.5 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] acid-fast +XPPHWMUTODHXKX-NJJXAXELSA-N CCCCCCCCCCCCCCS(=O)(=O)C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O chembl_34 4.0 4.0 5.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] acid-fast +OYQQECBBRWOQIF-YBPCAGEFSA-N CCCCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +IYQLVPLKLKGZCF-NYPWTOTRSA-N CCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)C[C@H]3N)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] fungi +QKRMWTXCWPHLPQ-IBGZPJMESA-N O=C1O[C@@H](CN2CCCCC2)CN1c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VMLHGPOUWGUSTD-INIZCTEOSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VNFLKKKPBDUPAO-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 chembl_34, spark 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LDZBZLQOGSQALO-INIZCTEOSA-N CCC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MTJGQYUFSIJYBA-HNNXBMFYSA-N O=CNC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CBUWMFCJZJQNBD-HNNXBMFYSA-N COC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TVSSLCFRWHAQBT-INIZCTEOSA-N CCNC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YGUBNOPAOMJZHH-HNNXBMFYSA-N O=C(CF)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JURYFNXFMQYWQU-AWEZNQCLSA-N O=C(NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1)C(F)F chembl_34, spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +AROLCMRNCHAPSO-MRXNPFEDSA-N NC(=O)[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NWNIEGLQWHZAJN-QGZVFWFLSA-N CNC(=O)[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KKCDDMOZAIHVLX-QGZVFWFLSA-N CONC(=O)[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VWNGYSAFZTYHTK-JOCHJYFZSA-N CCOc1ccc(NC(=O)Nc2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)cc1 chembl_34 6.0 acid-fast +DPHNECIRHCYCIH-HXUWFJFHSA-N C[C@]1(COc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 5.5 acid-fast +LAARRQVGZGQFNH-GOSISDBHSA-N C[C@]1(COc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 5.0 acid-fast +JUBSIXTVXTWHJF-QGZVFWFLSA-N C[C@]1(COc2ccc(S(=O)(=O)N3CCOCC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +JYLNXPXYFPKIFB-JOCHJYFZSA-N C[C@]1(COc2ccc(-n3cc(COc4ccc(OC(F)(F)F)cc4)nn3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +KIQUTEQGVHPLSV-HSZRJFAPSA-N C[C@]1(COc2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +LEEGJSFBERTDSZ-OAQYLSRUSA-N COc1ccc(NC(=S)Nc2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)cc1 chembl_34 6.0 acid-fast +WQHADNWPHAHZAI-NTISSMGPSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1.Cl chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BNCUFRNKLJOHOZ-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c12 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CZKLZQKFRIPFLY-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)OC)nc4)s3)n[nH]c12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WIYTUDAIOOEAQZ-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4ccc(CO)nc4)s3)n[nH]c12 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GXXVPQHRHZISDI-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4ccc(COP(=O)(O)O)nc4)s3)n[nH]c12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FSHYFKNMIPAWGN-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)NCCN5CCCCC5)nc4)s3)n[nH]c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KMPGOGCULCADRV-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4ccc(CC(=O)O)nc4)s3)n[nH]c12 chembl_34 6.5 ['Carboline alkaloids', 'Pyridine alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IYZMMPRJYCSQHZ-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)cn4)s3)n[nH]c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DSTOHRSLJZGAHL-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(OC)c4)s3)n[nH]c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PSCVPZKRDCRXMX-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(F)c4)s3)n[nH]c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +PXRYYFCIQFITSS-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WJDBOBHNPJXMAD-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(O)c4)s3)n[nH]c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DAAQFSSMRBFMMI-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)OC)c(O)c4)s3)n[nH]c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YNICTVRWIBIRBP-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c12 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YZWBQSFGTLQFTB-UHFFFAOYSA-N CCCc1c(O)ccc2c(-c3cnc(-c4cnc(C(=O)O)c(O)c4)s3)n[nH]c12 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +OLWSQCWDTHAOEQ-UHFFFAOYSA-N CCCc1c(O)ccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +PEPIMJRVTQLOFK-UHFFFAOYSA-N CCCc1c(O)ccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZSEPCNOMXOGSSY-UHFFFAOYSA-N CCCc1c(OC)ccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +FEKVUERMFHBDQS-UHFFFAOYSA-N C=CCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c12 chembl_34 7.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NHVHNOMTUFCOHB-UHFFFAOYSA-N O=C(O)c1ccc(-c2ncc(-c3n[nH]c4c(CC5CC5)cccc34)s2)cn1 chembl_34 7.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WCELFAFMKWCMNH-UHFFFAOYSA-N CCOc1cccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NUFVJXKXTMGKRG-UHFFFAOYSA-N CCOc1nccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c12 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UMHVOYKTJZMCEB-UHFFFAOYSA-N CCCOc1nccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HDCNADZRFBRBAY-UHFFFAOYSA-N CCCOc1nccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c12 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AHCCZFIPLMGFCL-UHFFFAOYSA-N CCCOc1nccc2c(-c3cnc(-c4ccc(CO)nc4)s3)n[nH]c12 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OGAQAOLTNMCISL-UHFFFAOYSA-L CCCOc1nccc2c(-c3cnc(-c4ccc(COP(=O)([O-])[O-])nc4)s3)n[nH]c12.[Na+].[Na+] chembl_34 5.0 gram-positive +WFWQWEXBORPMHP-UHFFFAOYSA-N CCCc1cccc2c(-c3cnc(-c4ccnc(C(=O)O)c4)s3)n[nH]c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ILUNDOXROOQFGD-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c21 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QIUDGPMBSANNDL-UHFFFAOYSA-N O=C(c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-])N1CCCCC1 chembl_34 8.0 acid-fast +RRFCZQRJFWMPEM-UHFFFAOYSA-N COCCN1CCN(C(=O)c2sc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[n+]2[O-])CC1 chembl_34 8.0 acid-fast +QFLWSTAEMWOSRC-UHFFFAOYSA-N O=C(NCc1ccccn1)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-] chembl_34 8.0 acid-fast +XWYBVEVPHNXNSW-QMMMGPOBSA-N C[C@H](NC(=O)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-])C(=O)C1CCCC1 chembl_34 8.0 acid-fast +JKNNNXINCWIXFB-UHFFFAOYSA-N O=[N+]([O-])c1cc(C(F)(F)F)cc2c1sc(C1=NCCO1)[n+]2[O-] chembl_34 6.0 acid-fast +ALJVENCEWOCEPQ-UHFFFAOYSA-N COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 chembl_34 7.0 acid-fast +UEHYFRYOGXPKTM-UHFFFAOYSA-N O=C(c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1)N1CCCCC1 chembl_34 6.0 acid-fast +BGHAJCZOYAIZAP-UHFFFAOYSA-N O=C(NCc1ccccn1)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1 chembl_34 7.0 acid-fast +XPJWZDFAPTWEGQ-UHFFFAOYSA-N O=C(c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1)N1CCOCC1 chembl_34 7.0 acid-fast +AOMUWGOWJLARPE-UHFFFAOYSA-N COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)c(C)c([N+](=O)[O-])c3s2)CC1 chembl_34 6.0 acid-fast +XBQYENKGTHMBQN-UHFFFAOYSA-N Cc1c(C(F)(F)F)cc2nc(C(=O)N3CCCCC3)sc2c1[N+](=O)[O-] chembl_34 7.0 acid-fast +GQZRMWFJVIQYON-UHFFFAOYSA-N Cc1c(C(F)(F)F)cc2nc(C(=O)NCc3ccccn3)sc2c1[N+](=O)[O-] chembl_34 7.0 acid-fast +KMRPDDKDPZQQNT-UHFFFAOYSA-N N#Cc1cc([N+](=O)[O-])c2sc(C(=O)N3CCCCC3)nc2c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +BPJSCOVCTXPMQY-UHFFFAOYSA-N CNC(=O)c1cc([N+](=O)[O-])c2sc(C(=O)N3CCCCC3)nc2c1 chembl_34 4.0 acid-fast +NMKVBCQCBVGEMF-LBPRGKRZSA-N Cc1c(C(F)(F)F)cc2nc(C(=O)N[C@@H](CCO)C(=O)N3CCCCC3)sc2c1[N+](=O)[O-] chembl_34 6.0 acid-fast +OQLONTZDGYFMJP-UHFFFAOYSA-N O=[N+]([O-])c1cc(C(F)(F)F)cc2nc(C3=NCCO3)sc12 chembl_34 6.0 acid-fast +POUZYLOJKKSALI-UHFFFAOYSA-N Cc1c(C(F)(F)F)cc2nc(C3=NCCO3)sc2c1[N+](=O)[O-] chembl_34 5.0 acid-fast +ZKMCEUXZMOQYFA-JTQLQIEISA-N O=C(N[C@@H](CO)C(=O)N1CCCC1)c1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1 chembl_34 6.0 acid-fast +DPAIMPVCNRXFFA-NSHDSACASA-N Cc1c(C(F)(F)F)cc2nc(C(=O)N[C@@H](CO)C(=O)N3CCCC3)sc2c1[N+](=O)[O-] chembl_34 6.0 acid-fast +WVVNCJKZXNGUEA-JTQLQIEISA-N O=C([C@@H]1COC(c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)=N1)N1CCCC1 chembl_34 6.0 acid-fast +UIZMQOXMTKEZDN-NSHDSACASA-N Cc1c(C(F)(F)F)cc2nc(C3=N[C@H](C(=O)N4CCCC4)CO3)sc2c1[N+](=O)[O-] chembl_34 6.0 acid-fast +QHDDQRBENZRORW-UHFFFAOYSA-N O=C(c1nc2cc(C(F)(F)F)cc(-[n+]3cc([O-])on3)c2s1)N1CCCCC1 chembl_34 4.0 acid-fast +POXAQWLXBYBMHB-UHFFFAOYSA-N O=C(NCc1cccnc1)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-] chembl_34 8.0 acid-fast +BDJNPPLZBONHTD-UHFFFAOYSA-N CCCCCC(=O)Nc1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2CC chembl_34 5.0 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GSHUQXVCRFUXNV-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1OC chembl_34 5.0 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +TZQCUOZJTZQDAK-UHFFFAOYSA-N Brc1ccccc1-c1cc(-c2ccc(-n3cccc3)cc2)on1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZMDXTBIWWMDABP-UHFFFAOYSA-N Fc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PVXUEZLGLOYACQ-UHFFFAOYSA-N Brc1cccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)c1 chembl_34 5.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LCTUFHOVCNENQS-UHFFFAOYSA-N COc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SKUBHMAJVWEMOU-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1 chembl_34 5.0 5.0 5.0 [] [] [] gram-positive +HACRNDJBBDHWTK-UHFFFAOYSA-N Clc1ccccc1-c1cc(-c2ccc(-n3cccc3)cc2)on1 chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HJGWCBVAFHIXSY-UHFFFAOYSA-N Clc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1 chembl_34 5.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BQTBCAACYZWQER-UHFFFAOYSA-N c1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GFFJAXHRKZFPGM-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(-n4cccc4)cc3)=NN2C(C)=O)c(OC)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OMNAHXRVGIIEKZ-UHFFFAOYSA-N COc1cccc(C2CC(c3ccc(-n4cccc4)cc3)=NN2C(C)=O)c1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +XBWPJIZNBYLRIF-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccco1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +CWHZOXUVRRCSFX-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1cccc(Oc2ccccc2)c1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +CPDAPRPPEYQYRA-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccc(C(C)C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MSRWRWBLUZYBPY-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1c(Cl)cccc1Cl chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +GKAALVKVDUXFKG-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1cccc(Cl)c1Cl chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +OZFWQOATHJKHGK-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccc(Cl)cc1Cl chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +BOHYVGIWNOFGRS-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(-n4cccc4)cc3)=NN2C(C)=O)cc1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +COXICQNKKJGZST-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccccc1Br chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KAPZXICQYPHIAN-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JISYXFLZIUIOHR-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1cccc(Br)c1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +NEIPAXFFLLIVMN-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(-n4cccc4)cc3)=NN2C(C)=O)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SSBPNNCZRVWAAQ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccc(C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WDGRYIYRIKEHAG-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccccc1Cl chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +ZSPCMSLHXICFQH-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccc(Cl)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +WZGRZKXGQKHXTD-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(-n3cccc3)cc2)CC1c1ccccc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +RMSWIINIAJALGJ-MDZDMXLPSA-N O=C(/C=C/c1ccco1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AYSDGOSHAASNMJ-FMIVXFBMSA-N O=C(/C=C/c1ccccc1O)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FVCPXUAPPKLMMV-LFIBNONCSA-N O=C(/C=C/c1cccc(Oc2ccccc2)c1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KCHOEMZGTDXXEK-KPKJPENVSA-N COc1cccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OEDSKRWQKOWNKI-XYOKQWHBSA-N COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)c(OC)c1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SKGOVBUXQXNCCV-VGOFMYFVSA-N CC(C)c1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SENZOMOMOVAIIG-ZHACJKMWSA-N O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(-n2cccc2)cc1 chembl_34 5.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FVMRQNBMFSLDSI-DHZHZOJOSA-N O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc(-n2cccc2)cc1 chembl_34 5.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SGPKICRNDDCNPD-UXBLZVDNSA-N O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VGLAZJDFNNGORL-VZUCSPMQSA-N COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1OC chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GBRWOXOZJTUBIF-FMIVXFBMSA-N O=C(/C=C/c1ccccc1Br)c1ccc(-n2cccc2)cc1 chembl_34 4.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BPCQXHJLTGYBMF-LFYBBSHMSA-N O=C(/C=C/c1ccc(F)cc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KGZZXIIQYGETBN-IZZDOVSWSA-N O=C(/C=C/c1cccc(Br)c1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GYWKGWYEKXGNMM-AWNIVKPZSA-N COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GOUKIWYMXQWEEX-MDWZMJQESA-N Cc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KYSPGPRFMZBGMD-FMIVXFBMSA-N O=C(/C=C/c1ccccc1Cl)c1ccc(-n2cccc2)cc1 chembl_34 5.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SVGWSQQYSMINGG-LFYBBSHMSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2cccc2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AGVKKGKHQIVKRW-MDWZMJQESA-N O=C(/C=C/c1ccccc1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OWINAFVXIAXWCK-UHFFFAOYSA-N Clc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)c(Cl)c1 chembl_34 5.0 4.0 4.0 [] [] [] gram-positive +DWPZUGOQJKWNGW-UHFFFAOYSA-N Clc1cccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)c1Cl chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +WERPMWXZMBQCDJ-UHFFFAOYSA-N Clc1cccc(Cl)c1-c1cc(-c2ccc(-n3cccc3)cc2)on1 chembl_34 5.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SBBKDRDKYSYCIU-UHFFFAOYSA-N CC(C)c1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +TYIHGUNGISIPRP-UHFFFAOYSA-N c1ccc(Oc2cccc(-c3cc(-c4ccc(-n5cccc5)cc4)on3)c2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KTCPQUUDDNIWIA-UHFFFAOYSA-N c1coc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)c1 chembl_34 4.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OZGFGFQUEJWNQE-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccccc1 chembl_34 6.0 7.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GRMXNXXAYHYXEF-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccccc1F chembl_34 7.0 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JWLRGUFLAQZHGK-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccc(F)cc1 chembl_34 6.0 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KHWJGEDDLXDNTJ-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccc(C(F)(F)F)cc1 chembl_34 6.0 7.0 6.0 [] [] ['Alkaloids'] gram-negative +FNULFTIMIVETAW-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccccc1Br chembl_34 6.0 6.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YGRUKSHWHPDGME-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1cccc(Br)c1 chembl_34 7.0 7.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XMQOBPGXIBGYGV-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccc([N+](=O)[O-])cc1 chembl_34 7.0 6.0 4.0 gram-positive +CBIYQMWUNBDPJX-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccc(Cl)cc1 chembl_34 7.0 7.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HFZZIAJYZAIVJC-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1cccc(Cl)c1 chembl_34 7.0 6.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZCEPUYYLRPTOOI-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1 chembl_34 7.0 7.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GKJQDVDBAFAWHS-UHFFFAOYSA-N Cc1ccc(NC(=S)Nc2ccccc2-n2c(C)ccc2C)cc1 chembl_34 6.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HLVSOUDQJICPQZ-UHFFFAOYSA-N CC(=O)Nc1ccc(O)c(C2CC(c3ccc(Cl)cc3)=NN2C(=O)c2ccncc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FZOUDTDEAOSXDP-UHFFFAOYSA-N NC(=S)N1N=C(C/N=N/NC(=O)c2cccnc2)CC1c1ccccc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ACZUOVLQJHTYDK-UHFFFAOYSA-N O=C(NCc1ccccc1)c1cnc(Cl)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CODNHHNIORUSME-UHFFFAOYSA-N O=C(NCc1ccccc1)c1nccnc1Cl chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GGCCMWRJXUEZMF-HMTLIYDFSA-N CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@@H](C)C(=O)OC chembl_34 5.0 5.0 ['Methoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] fungi +YXDRQBCEOSFGLV-UHFFFAOYSA-N CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)NCC(=O)OC chembl_34 5.0 5.0 [] ['Fatty amides'] ['Fatty acids'] fungi +FSDYFPQUTSURIM-XGCAABAXSA-N CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1c[nH]cn1 chembl_34 5.0 [] [] ['Fatty acids'] gram-positive +FOGSEBPWXVDQJT-OEUPSBDZSA-N CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)[C@@H](C)CC chembl_34 5.0 [] [] ['Fatty acids'] gram-positive +IUVQSSKMLXIAHW-VOTSOKGWSA-N COC(=O)/C=C/c1cc2ccccc2c(=O)o1 chembl_34 3.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WQSORWJPYXXYEX-UHFFFAOYSA-N O=c1oc(Br)cc2ccccc12 chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +AVKXMVXMVHHOBA-UHFFFAOYSA-N O=c1oc(-n2cnnn2)cc2ccccc12 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NJEPQFBDKWQKIL-UHFFFAOYSA-N O=c1oc(-n2cc(Cl)cn2)cc2ccccc12 chembl_34 4.5 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ONFLZBDEHPRCFN-UHFFFAOYSA-N O=c1oc(-n2cncn2)cc2ccccc12 chembl_34 4.5 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +GACVWFCMYQUEMO-UHFFFAOYSA-N O=c1oc(-n2c(C(F)(F)F)nc3ccccc32)cc2ccccc12 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JKHNKCQDHXSFAP-UHFFFAOYSA-N CCOC(=O)c1cn(-c2cc3ccccc3c(=O)o2)cn1 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XTQKQYYMMFGORD-UHFFFAOYSA-N O=c1oc(-n2cccn2)cc2ccccc12 chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BVFLHIMRKASCCK-UHFFFAOYSA-N O=c1oc(-n2ccnc2)cc2ccccc12 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XXGFNHMOLYPLSB-UHFFFAOYSA-N C[Si](C)(C)C#Cc1cc2ccccc2c(=O)o1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +XXFROCWQLIFAOZ-UHFFFAOYSA-N CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)c(Cl)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WZYVJXDUUUEAEV-KQLYMOGASA-N C=C1CCC[C@@]23Oc4ccc(O)cc4C[C@]2(C)[C@@H](C)CC[C@@]13C chembl_34 6.0 6.0 5.0 ['Pinguisane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ANBCJMFOBMRTTH-HZUHNNHMSA-N C=C1CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(NCCS(=O)(=O)O)C3=O)[C@@H](C)CC[C@@]12C chembl_34 4.0 4.0 4.5 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DKPBISALLFFPND-ZHIIOGTKSA-N C=C1CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N(C)CCS(=O)(=O)O)C3=O)[C@@H](C)CC[C@@]12C chembl_34 4.0 4.0 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +FBMAHDGTCDISLJ-PSMQTCRGSA-N C=C1CCC[C@H]2[C@](C)(Cc3cc(O)ccc3O)[C@@H](C)CC[C@@]12C chembl_34 5.0 5.5 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +YIFONFJEQVNTCJ-ZTVIYSTHSA-N C=C1CCC[C@@]23C4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C(OC)=CC4=O chembl_34 5.0 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +MQDCAXJZGBHLKN-FDMHNHSTSA-N C=C1CCC[C@@]23C4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C=C(NCCS(=O)(=O)O)C4=O chembl_34 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +MRIKLIOUFBLIMW-ZTVIYSTHSA-N C=C1CCC[C@@]23C4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C=C(NC)C4=O chembl_34 6.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZERVJPYNQLONEK-UHFFFAOYSA-N O=c1ccc2nccc3c4ccccc4n1c23 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UMGPCZHHHSACDA-UHFFFAOYSA-M C=CC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[Br-] chembl_34 4.0 4.0 gram-positive +NNYJTJOFJADDNM-UHFFFAOYSA-M CCCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[I-] chembl_34 4.0 4.0 gram-positive +RRJZEIWVGCPLNJ-UHFFFAOYSA-M CCCCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[I-] chembl_34 4.5 5.0 gram-negative +HMYYMXRWNIWTRZ-UHFFFAOYSA-M CCCCCCCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[Br-] chembl_34 5.0 5.0 gram-positive +WIIGUSRBKXNXAZ-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n13.[Br-] chembl_34 5.5 5.0 gram-positive +HQVLZJARDLOQDA-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2ccccc2)c2ccccc2n13.[Cl-] chembl_34 5.5 5.5 gram-positive +AGXGGRRYYXYLTB-UHFFFAOYSA-M Cc1ccccc1C[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[Cl-] chembl_34 5.5 5.0 gram-positive +TZXDXCIRXQXXFJ-UHFFFAOYSA-M Cc1cccc(C[n+]2ccc3c4ccccc4n4c(=O)ccc2c34)c1.[Cl-] chembl_34 5.5 5.0 gram-positive +UBPNAMMXHDQZMH-UHFFFAOYSA-M Cc1ccc(C[n+]2ccc3c4ccccc4n4c(=O)ccc2c34)cc1.[Cl-] chembl_34 5.5 5.0 gram-positive +JMKYAFFLJWIHQI-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2ccccc2F)c2ccccc2n13.[Cl-] chembl_34 5.5 5.0 gram-positive +AXYDWOCSYAUIDT-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2ccc(F)cc2)c2ccccc2n13.[Cl-] chembl_34 5.5 5.0 gram-positive +QAWKFMJNGTZIKJ-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2ccc(F)cc2F)c2ccccc2n13.[Cl-] chembl_34 5.5 5.0 gram-positive +XPYKVVYUALICLU-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2c(F)cccc2F)c2ccccc2n13.[Cl-] chembl_34 5.5 5.0 gram-positive +ZIUKEVVDXIGWTD-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2ccc(Cl)cc2)c2ccccc2n13.[Cl-] chembl_34 5.0 5.0 gram-positive +RKEKNLHXDXAVLP-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2ccc(OCc4ccccc4)cc2)c2ccccc2n13.[Cl-] chembl_34 5.5 5.0 gram-positive +AJTZRHFCZNXRLT-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2ccc(C(F)(F)F)cc2)c2ccccc2n13.[Cl-] chembl_34 4.5 4.5 gram-positive +KGUYBCNMEVBVSG-UHFFFAOYSA-M O=c1ccc2c3c(cc[n+]2Cc2ccc(CBr)cc2)c2ccccc2n13.[Br-] chembl_34 4.5 5.0 gram-negative +PMKULNRVYULJPO-UHFFFAOYSA-N O=c1ccc2c3c(cc[n+]2[O-])c2ccccc2n13 chembl_34 5.0 5.0 gram-positive +HGZJBSNJACKKCL-UHFFFAOYSA-M CC(C)C[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[I-] chembl_34 4.0 4.0 gram-positive +DEBNUQDKUXAUQG-ZDUSSCGKSA-N O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCSCC3)c(F)c1)C2 chembl_34 6.0 acid-fast +BTYAWPVHSLFYEK-HNNXBMFYSA-N O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCSCC3)cc1)C2 chembl_34 5.0 acid-fast +KBIGSCLMNHHDMA-AWEZNQCLSA-N O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCCCC3)nc1)C2 chembl_34 6.0 acid-fast +WOQMFMFVWFKISE-INIZCTEOSA-N O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCCCC3)cc1)C2 chembl_34 6.0 acid-fast +DONJTYFZFLUBNV-ZDUSSCGKSA-N O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCOCC3)c(F)c1)C2 chembl_34 6.0 acid-fast +QSZMCGLKSYECOR-ZDUSSCGKSA-N O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCOCC3)nc1)C2 chembl_34 6.0 acid-fast +REAVXZAOWWEWSK-HNNXBMFYSA-N O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCOCC3)cc1)C2 chembl_34 6.0 acid-fast +PYDBYGLXNIAINQ-LBPRGKRZSA-N O=C1CSCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1 chembl_34 4.0 acid-fast +IVZWATYOXWIPGB-LBPRGKRZSA-N O=C1CSCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1F chembl_34 4.0 acid-fast +FPVARDRJDJQTCD-AWEZNQCLSA-N O=C1CSCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 chembl_34 5.0 acid-fast +PHQKIQDEGBFBOV-ZDUSSCGKSA-N O=C1CCCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1F chembl_34 6.0 acid-fast +XYJZNBCSGQJWHG-ZDUSSCGKSA-N O=C1CCCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1 chembl_34 6.0 acid-fast +PVMWNUGUQQILJR-HNNXBMFYSA-N O=C1CCCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 chembl_34 6.0 acid-fast +NFLGJSBUECMFDX-LBPRGKRZSA-N O=C1COCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1F chembl_34 6.0 acid-fast +OFLAZKSRHYMRKM-LBPRGKRZSA-N O=C1COCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1 chembl_34 6.0 acid-fast +OONMGCSHBIPQHN-AWEZNQCLSA-N O=C1COCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 chembl_34 6.0 acid-fast +USRXRDQJFOSQHL-UHFFFAOYSA-N NCCCCNC(=O)C(c1ccc(Br)cc1)N(Cc1ccccc1)C(=O)CCS chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FSDBMBMBSNNNKY-UHFFFAOYSA-N CCCC(=O)N(Cc1ccccc1)C(C(=O)NCCCCN)c1ccc(Br)cc1 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GDVNLLJNADMLLR-BBRMVZONSA-N N=C(N)NCCCC[C@H](O)CC(=O)N[C@@H](O)C(=O)NCCCCNCCCN chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GYSCAQFHASJXRS-FFCOJMSVSA-N CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +RAIHEFZHJFKPJL-GJJVEMEUSA-N C=C(C)[C@@H]1[C@H](O)C[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1 chembl_34, spark 4.0 4.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +OPYPWMGWBUCOSQ-RZNLEFLGSA-N C[C@@]12CC[C@@H]([C@](C)(O)CO)[C@@H]1CC1=C(O2)[C@@H]2C[C@@](O)(CO2)C1=O chembl_34 4.0 4.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +HDSAIJZBOBVWLA-FHWLQOOXSA-N Oc1cccc2c1[C@H](O)[C@@H]1O[C@@H]1C21Oc2cccc3cccc(c23)O1 chembl_34, spark 4.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +NDRMXJQIHGDADJ-AWKHGQQRSA-N C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@](O)(CO)C[C@@H]3O chembl_34, spark 4.0 4.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +HIYHCUOXLSUVIZ-MXJLERKLSA-N C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](OC)C[C@@H]3O chembl_34, spark 4.0 4.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +PBDZWPWWXYHYII-PRNVEUERSA-N CC(C)(O)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1 chembl_34, spark 4.0 4.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +UCSJYZPVAKXKNQ-ZCTIVXDHSA-N CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O chembl_34, spark 5.0 5.5 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +PDDUOBCTLLRRFF-AWKHGQQRSA-N C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1 chembl_34, spark 4.5 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +OQOKUYCCOBEQOJ-GNAFDRTKSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CN)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.O=CO chembl_34 5.0 gram-negative +ICRQKLIZNPTHKX-LJQANCHMSA-N COc1ccc(-c2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)c(F)c1 chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +LFIRWIMLICSGAH-CDHQVMDDSA-N C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@@]3(F)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.75 gram-negative +RDIRBOSPSSTONL-JOCHJYFZSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(OCCO)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 gram-negative +INQXUOSLQVLYEO-JOCHJYFZSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(COC(N)=O)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.75 gram-negative +HZEKLMCLIGVEIO-HXUWFJFHSA-N CCOc1ccc(-c2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)c(Cl)c1 chembl_34, spark 6.5 [] [] ['Alkaloids'] gram-negative +PYDHGLFWYIKPKA-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHNUWWRYDSGWCF-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UVRJUJAEXVWDMW-AWEZNQCLSA-N COC(=S)NC[C@H]1CN(c2ccc(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YKFAYCFXTOHLAW-UHFFFAOYSA-N CC(CNC1CCN(C)CC1)Cc1ccc([Si](C)(C)C)cc1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +AGSICHOOIURJPU-UHFFFAOYSA-N CNC1CCN(CC(C)Cc2ccc([Si](C)(C)C)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RERNUZUHZNQJAN-UHFFFAOYSA-N CC(Cc1ccc([Si](C)(C)C)cc1)CN1CCC(O)CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JCQWKZLNBDZKEG-UHFFFAOYSA-N CC(Cc1ccc([Si](C)(C)C)cc1)CN1CC[Si](C)(C)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VNDSMTFYXBCWCJ-UHFFFAOYSA-N CC(Cc1ccc([Si](C)(C)C)cc1)CN1CCSCC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HWEWNCNOTFQPRK-UHFFFAOYSA-N CC(Cc1ccc([Si](C)(C)C)cc1)CN1CCOCC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FRIZOFPEBMIJEH-UHFFFAOYSA-N CCC(C)(C)c1ccc(CC(C)CN2CC[Si](C)(C)CC2)cc1 chembl_34 6.0 [] [] [] fungi +SUVKMKZOZCZJAZ-UHFFFAOYSA-N CC(Cc1ccc(C(C)(C)C)cc1)CN1CC[Si](C)(C)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +WEZYSIGASCAEIC-UHFFFAOYSA-N CC(Cc1ccc([Si](C)(C)C)cc1)CN1CCCCC1 chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JUCYEQIXRFIFTI-UHFFFAOYSA-N CCN(CC)CC(C)Cc1ccc([Si](C)(C)C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CAZQWHAKHLNROC-UHFFFAOYSA-N CC(Cc1ccc([Si](C)(C)C)cc1)CN1CCCC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XUJVGYPOIKHHTK-ALOPSCKCSA-N CC(Cc1ccc([Si](C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MQHLMHIZUIDKOO-AYHJJNSGSA-N CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 chembl_34 6.0 [] [] ['Polyketides'] fungi +MGNFYQILYYYUBS-UHFFFAOYSA-N CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +RYAUSSKQMZRMAI-ALOPSCKCSA-N CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1 chembl_34 6.0 [] [] ['Polyketides'] fungi +FMNFQQJDKKLQGU-UHFFFAOYSA-N CCCCCCCOCCc1scnc1C chembl_34 4.5 4.5 [] [] ['Alkaloids'] fungi +QPTHAFSYISAHSB-UHFFFAOYSA-M CCCCCCCOCCc1sc[n+](C)c1C.[I-] chembl_34 5.0 4.0 4.0 gram-positive +MKRVVDYPAZVYEO-UHFFFAOYSA-M CCCCCCCCCC[n+]1csc(CCOCCCCCCC)c1C.[I-] chembl_34 5.5 4.0 5.0 gram-positive +WKCOTPRFOPTWSK-UHFFFAOYSA-M CCCCCCCCCCOCCc1sc[n+](C)c1C.[I-] chembl_34 5.0 4.0 5.0 fungi +WOLSBUFFLWRPGZ-UHFFFAOYSA-N CCCCCCCCCCOCCc1scnc1C chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +YIMBBFRXZWGXPR-KOIXFBKZSA-N NCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 4.5 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +FXLWABFINNYHGI-ZFDNBPQNSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNC(=O)CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 5.0 4.5 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] acid-fast +HYXMACCXXRITNK-VNJUIHDZSA-N CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNC(=O)CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O chembl_34 5.0 4.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +PABPVMHDINVPAE-PVLUVTDWSA-N NCC[C@H](O)C(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +BEXIVPCNIMMKTH-NUUYXOTFSA-N N[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CNC(=O)OCc4ccccc4)[C@H](O)C[C@@H]3N)[C@@H](N)C[C@H]2N)O[C@@H](CO)[C@@H]1O chembl_34 4.0 4.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +KPKMHWJAHUKAJG-GKUFZQJASA-N NCC[C@H](O)C(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +WOGVLSCMQBHQRU-PQNRFFRGSA-N NCC[C@@H](O)C(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@@H](NC(=O)[C@@H](O)CCN)C[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] acid-fast +HYPAIWJKODZJBO-XHWOANFVSA-N NCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.5 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +GKMCOBOKAAQLDH-RFSBNOAYSA-N NCC(=O)NCC[C@H](O)C(=O)N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CNC(=O)CN)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] acid-fast +UINDVGUCFTUOJN-UHFFFAOYSA-N O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)Nc3nc4ccccc4s3)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)Nc1nc2ccccc2s1 chembl_34 5.0 5.0 4.0 gram-positive +QKIZLDXDFRDVGE-UHFFFAOYSA-N O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)Nc3nc4ccc(Br)cc4s3)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)Nc1nc2ccc(Br)cc2s1 chembl_34 5.5 6.0 5.0 gram-negative +LVXUWLGJBXBZHW-UHFFFAOYSA-N O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)Nc1nc2ccc([N+](=O)[O-])cc2s1 chembl_34 6.0 4.5 4.0 gram-positive +ZQQZPONDVISEKF-UHFFFAOYSA-N O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)Nc3nc4ccc(Cl)cc4s3)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)Nc1nc2ccc(Cl)cc2s1 chembl_34 5.5 5.0 4.0 gram-positive +ALTLMSZCGBENHV-UHFFFAOYSA-N Cc1cccc2sc(NC(=O)COc3cc4cc(c3)Oc3cc(c([N+](=O)[O-])cc3[N+](=O)[O-])Oc3cc(OCC(=O)Nc5nc6c(C)cccc6s5)cc(c3)Oc3cc(c([N+](=O)[O-])cc3[N+](=O)[O-])O4)nc12 chembl_34 5.5 5.0 5.0 gram-positive +SDIGMJDVDWHSPT-UHFFFAOYSA-N COc1ccc2nc(NC(=O)COc3cc4cc(c3)Oc3cc(c([N+](=O)[O-])cc3[N+](=O)[O-])Oc3cc(OCC(=O)Nc5nc6ccc(OC)cc6s5)cc(c3)Oc3cc(c([N+](=O)[O-])cc3[N+](=O)[O-])O4)sc2c1 chembl_34 5.5 4.5 5.0 gram-positive +HADWSKXVSKCETK-UHFFFAOYSA-N O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)Nc1cccc2c1C(=O)c1ccccc1C2=O chembl_34 5.0 5.5 4.0 gram-negative +RBWFETBQDPGGAI-UHFFFAOYSA-N O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)Nc3cccc4cccnc34)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)Nc1cccc2cccnc12 chembl_34 4.0 5.0 4.0 gram-negative +KTWVLIPXUHPJMB-UHFFFAOYSA-N O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)N(c3ccccc3)c3ccccc3)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)N(c1ccccc1)c1ccccc1 chembl_34 6.0 6.0 5.0 gram-positive +VIPSRFPZJAZGCP-UHFFFAOYSA-N O=C(Oc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OC(=O)c3cccc4ccccc34)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)c1cccc2ccccc12 chembl_34 4.5 6.0 5.0 gram-negative +IHBZZVFEJMVKNY-UHFFFAOYSA-N O=[N+]([O-])c1cc([N+](=O)[O-])c2cc1Oc1cc(cc(OS(=O)(=O)c3cccc4ccccc34)c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(cc(OS(=O)(=O)c3cccc4ccccc34)c1)O2 chembl_34 5.0 6.0 4.0 gram-negative +QSOQAENKWVDOHT-UHFFFAOYSA-N O=[N+]([O-])c1cc([N+](=O)[O-])c2cc1Oc1cc(cc(OS(=O)(=O)c3cccc4cccnc34)c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(cc(OS(=O)(=O)c3cccc4cccnc34)c1)O2 chembl_34 5.5 5.0 5.0 gram-positive +IOXLZCMWALOQAE-YMYWEJHKSA-N CN[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(cc3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2)[C@@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QBRMYCMWHTWRHE-QPTUQRATSA-N CN[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2C[C@@](C)(N)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2)[C@@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JPFUOIPRSJWKLU-YTOKEFIRSA-N CN[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@@H](O)c3ccc(c(-c4ccoc4)c3)Oc3cc2cc(c3O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2)[C@@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MGBJSTVMIHTMKQ-UHFFFAOYSA-N CC(=O)n1cc(NNC(=O)c2ccncc2)c2ccccc21 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LCCJEJUZGDQPNO-UHFFFAOYSA-N CC(=O)n1cc(NNC(=O)c2cccnc2)c2ccccc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OVDSPMHRPXWUJQ-UHFFFAOYSA-N CC(=O)n1cc(NNC(=O)c2cc[n+]([O-])cc2)c2ccccc21 chembl_34 5.5 acid-fast +LTNBYWMIENQWHS-UHFFFAOYSA-N CC(=O)n1cc(NNC(=O)c2ccc[n+]([O-])c2)c2ccccc21 chembl_34 5.5 acid-fast +YRXIZOPHHNNLIT-ZDLGFXPLSA-N O=C(N/N=C\c1c[nH]c2ccccc12)c1ccncc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SKYXRESKUNYTDT-JAIQZWGSSA-N CCOC(=O)c1[nH]c2ccccc2c1/C=N\NC(=O)c1ccncc1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NUURDOHIVPBHQJ-FBHDLOMBSA-N CCOC(=O)c1[nH]c2ccc(Cl)cc2c1/C=N\NC(=O)c1ccncc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KZZSAIBGBJKXGU-NHDPSOOVSA-N CCOC(=O)c1[nH]c2ccc(C)cc2c1/C=N\NC(=O)c1ccncc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ANHISTQOHYJZMF-OCKHKDLRSA-N Cc1ccc2[nH]c(C(=O)O)c(/C=N\NC(=O)c3ccncc3)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PJTGCAYRJJFJPP-YVLHZVERSA-N O=C(N/N=C\c1c[nH]c2ccccc12)c1cc[n+]([O-])cc1 chembl_34 5.5 acid-fast +OJOBBNUHHYKPCQ-ODLFYWEKSA-N CCOC(=O)c1[nH]c2ccccc2c1/C=N\NC(=O)c1cc[n+]([O-])cc1 chembl_34 5.5 acid-fast +AFHWKTUJMRPKGG-UHFFFAOYSA-N O=C(NNCc1c[nH]c2ccccc12)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GLMXXTGEWQYXQY-UHFFFAOYSA-N CCOC(=O)c1[nH]c2ccccc2c1CNNC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UMAVCCMLQKFKGH-UHFFFAOYSA-N CCOC(=O)c1[nH]c2ccc(Cl)cc2c1CNNC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SZQDEECDVOLGJU-UHFFFAOYSA-N CCOC(=O)c1[nH]c2ccc(C)cc2c1CNNC(=O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VWLVKARMPFWFBN-UHFFFAOYSA-N CCOC(=O)c1[nH]c2ccc(Br)cc2c1CNNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JPKHLDFORLSAAP-UHFFFAOYSA-N CCOC(=O)c1[nH]c2ccccc2c1CNNC(=O)C1CCNCC1.CS(=O)(=O)O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KTWCLGJGADEPNM-UHFFFAOYSA-N CCOC(=O)c1[nH]c2ccccc2c1CNNC(=O)c1cc[n+]([O-])cc1 chembl_34 5.5 acid-fast +JAQBVUBTYPOFCL-FRKPEAEDSA-N CCOC(=O)c1[nH]c2ccc(C)cc2c1/C=N/NC(N)=S chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ABJXZLFJFWSKLG-LNKIKWGQSA-N NC(=S)N/N=C/c1c(C(=O)O)[nH]c2ccc(Cl)cc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XKGCDQMJYCDBPE-UHFFFAOYSA-N NNC(=O)c1cc[n+]([O-])cc1 chembl_34 5.0 acid-fast +PWXVKWQJAHTEJE-UHFFFAOYSA-N COc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +CHGRREXRRKUYSM-UHFFFAOYSA-N Fc1ccc(-c2nc(-c3ccccc3)no2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +HJNIWYJNPGUAPM-UHFFFAOYSA-N Cc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 4.0 [] [] [] gram-positive +DOVGVUQKDDCXBK-UHFFFAOYSA-N Fc1ccc(Oc2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VCTIBYODOMRSES-UHFFFAOYSA-N Oc1ccc(Oc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OAACCAGKCRIXFY-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccccc4)c(Cl)c3)no2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CKAZXHNCDNJMBV-UHFFFAOYSA-N NC(=O)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1 chembl_34 4.0 [] [] [] gram-positive +KSGVMIOPASZHRM-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4c[nH]c5ncccc45)n3)cc2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FCVYMZBKONQHEI-UHFFFAOYSA-N Fc1ccc(Oc2ccc(-c3noc(-c4cc[nH]c4)n3)cc2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +GRVHYFCYWWCZJH-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccccc4CBr)cc3)no2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FIBVQRKBMBPOHP-UHFFFAOYSA-N O=C(O)c1cccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HZVVPYZFUYTUHY-UHFFFAOYSA-N Oc1ccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)cc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CHTYDXBDJDQXTP-UHFFFAOYSA-N Clc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YVMUWTALFJFANA-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(F)c(F)c3)cc2)no1 chembl_34 6.0 gram-positive +OEMFDRAWDATNSC-UHFFFAOYSA-N Nc1cncc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)c1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XGSCPNMYZLNRLQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F chembl_34 4.0 gram-positive +SYMMONCCBBEJJB-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4NC4CCCC4)n3)cc2)cc1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +UEAVUBNISVRGBF-UHFFFAOYSA-N CCOP(=O)(OCC)c1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +CMYVEXGSBPBJHS-UHFFFAOYSA-N Brc1ccc(-c2nc(-c3ccccc3)no2)cc1 chembl_34 4.0 [] [] [] gram-positive +ZABBRQNZGWLNAN-UHFFFAOYSA-N O=c1[nH]c(-c2ccc(Oc3ccccc3)cc2)no1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DYSJOJXNIGWNHT-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4cccnc4)cc3)no2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +GEYWTKULDUQOML-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccncc4)cc3)no2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +AVANXTSDLUPOPF-UHFFFAOYSA-N c1ccc(Oc2ccc(-c3noc(-c4ccncc4)n3)cc2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +VYJKGDKIWSNUFP-UHFFFAOYSA-N Oc1ccccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MCEFRYHRTUFSPY-UHFFFAOYSA-N O=P(O)(O)Oc1ccc(Oc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OQNSISKGQIQWGD-UHFFFAOYSA-N Fc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GWXROFJXPUVZTF-UHFFFAOYSA-N O=[N+]([O-])c1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccccc1 chembl_34 5.0 gram-positive +OWWOWPLGKICRJO-UHFFFAOYSA-N [N-]=[N+]=Nc1cc(-c2noc(-c3ccc(O)cc3)n2)ccc1Oc1ccccc1 chembl_34 6.0 gram-positive +NZQKFVLYZJAOTH-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccccc4)c(F)c3)no2)cc1 chembl_34 5.0 [] [] [] gram-positive +OBCMBQFYZRHRHV-UHFFFAOYSA-N O=C1COc2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)no3)ccc2N1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +CKVOMLNOAVWDHQ-UHFFFAOYSA-N Fc1ccc(Oc2ccc(-c3noc(-c4c[nH]c5ncccc45)n3)cc2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +VVJLHEQBQFSTQH-UHFFFAOYSA-N COc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +BOPVIYFJWGTISU-UHFFFAOYSA-N COc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +BGHRAQWHYUKQET-UHFFFAOYSA-N COc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1OC chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +KAFJTSSTWSGBPY-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1 chembl_34 4.0 [] [] [] gram-positive +WKIREGBRKRIMFT-UHFFFAOYSA-N NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1 chembl_34 4.0 [] [] [] gram-positive +ZYGMPXAWKKBBPG-UHFFFAOYSA-N Nc1c[nH]c(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)c1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +PBSAQCQTQBXICL-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]c(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)c1 chembl_34 4.0 gram-positive +GORHNRXJALSGKB-UHFFFAOYSA-N [N-]=[N+]=Nc1ccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)cc1 chembl_34 6.0 gram-positive +YWVLJSAVIDNNNM-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1Oc1ccc(-c2noc(-c3ccc(O)cc3)n2)cc1 chembl_34 5.5 gram-positive +IDHYUPNWDRFFDG-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4cc[nH]n4)n3)cc2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +HGIJGZBUIQUYEB-UHFFFAOYSA-N Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(F)c(F)c3)cc2)no1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SHOOGXKBNMNXEO-UHFFFAOYSA-N O=C(O)c1ccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GKAHPRDRGSFCTG-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(CBr)cc4)cc3)no2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VCDHXDHRBSXQIK-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4cccc(CBr)c4)cc3)no2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GHWOEDBMIVAGGL-UHFFFAOYSA-N O=C(c1cccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)c1)C(F)(F)F chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BFGRFEPBUJZQCW-UHFFFAOYSA-N COc1ccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YXYPDBOHZUWJPH-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4cccc(Br)c4)cc3)no2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NKITZRFTEOUTFK-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(Br)cc4)cc3)no2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OFFGRVUDOBRPPR-UHFFFAOYSA-N Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Br)n3)cc2)cc1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZCWXRFZKSQKMKQ-UHFFFAOYSA-N Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IOLGXYDMMHBQTP-UHFFFAOYSA-N Clc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(I)cc3)cc2)no1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YIZKMKXNNZUTOB-UHFFFAOYSA-N Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YIERWESBCKSLEJ-UHFFFAOYSA-N O=[N+]([O-])c1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(I)cc3)cc2)no1 chembl_34 5.0 gram-positive +XNIKDSKXMKIMIV-UHFFFAOYSA-N Nc1cc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cnc1O chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SKBTVCKADAVOCH-UHFFFAOYSA-N O=[N+]([O-])c1c(F)cc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1F chembl_34 4.0 gram-positive +RGZVJZGKKSESIU-UHFFFAOYSA-N O=[N+]([O-])c1c(F)cc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F chembl_34 4.0 gram-positive +MADNROCSVYTBLG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F chembl_34 4.0 gram-positive +YETVKLLBAIFCKH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1 chembl_34 4.0 gram-positive +PSTUNDADMSGPTR-UHFFFAOYSA-N O=C(O)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BXGIETDHYZVQNH-UHFFFAOYSA-N O=P(O)(O)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1 chembl_34 4.0 [] [] [] gram-positive +AYBNNKBOPQQOJH-UHFFFAOYSA-N CC(=O)N(C(C)=O)c1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FTWONSDRAUBLRQ-UHFFFAOYSA-N CCCCNc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +JDBHUNJSVDZTMB-UHFFFAOYSA-N CCC(C)Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PESITZHTJGFVBC-UHFFFAOYSA-N O=C(Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1)c1ccccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZAFTVBKCSDEQEP-UHFFFAOYSA-N O=C(Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1)c1ccccc1 chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +YVGNQYQJTMIVDU-UHFFFAOYSA-N FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4NC4CCCCC4)n3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CNMXFUVEVGUGOF-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +JDSJZQNILAOWDQ-UHFFFAOYSA-N Oc1ccc(-c2noc(-c3ccc(O)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZPURNTVMCJOPTM-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)no2)cc1 chembl_34 4.0 [] [] [] gram-positive +VQWUJZVLXDJHFR-UHFFFAOYSA-N COC(=O)c1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1 chembl_34 4.0 [] [] [] gram-positive +SDBGVFROMBREDG-UHFFFAOYSA-N CCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GGZZFYZHCJIVJN-UHFFFAOYSA-N CCN(CC)CCCCCOc1cc2oc3cc(OCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LEDDYHSGBISKDU-UHFFFAOYSA-N CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ATPAHISPXYQCQU-UHFFFAOYSA-N COc1c(OCCCCN)cc2oc3cc(OCCCCN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +JTQAORBTEPDRKA-UHFFFAOYSA-N COc1c(OCCCCNC(=N)N)cc2oc3cc(OCCCCNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +HHIOWPOGDFASSB-UHFFFAOYSA-N COc1c(OCCCCN(C)C)cc2oc3cc(OCCCCN(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +YQLBOJQRGQJMHU-UHFFFAOYSA-N COc1c(OCCCCN(CCO)CCO)cc2oc3cc(OCCCCN(CCO)CCO)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ISHIAMGHTQOMLV-UHFFFAOYSA-N CCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CDSYMHQTVAFQLJ-UHFFFAOYSA-N CCCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +TZQPFTOUTOOJOI-UHFFFAOYSA-N CCN(CCO)CCCCOc1cc2oc3cc(OCCCCN(CC)CCO)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GZMRFEIKRKYBNK-UHFFFAOYSA-N CCCCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 4.5 [] [] [] gram-positive +OZBPGIWIVPCANW-UHFFFAOYSA-N CCCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HKNNFYNELKGQQU-UHFFFAOYSA-N CCN(CCCCOc1cc2oc3cc(OCCCCN(CC)C(C)C)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C)C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UNAYDDKYMYTYTR-UHFFFAOYSA-N CCCCCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 [] [] [] gram-positive +RFHCLYCJPLFYAI-UHFFFAOYSA-N CCCCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 [] [] [] gram-positive +VLPHSQKUSPDEIY-UHFFFAOYSA-N CCCN(CCC)CCCCOc1cc2oc3cc(OCCCCN(CCC)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WDXRHLNCAXDHKF-UHFFFAOYSA-N CCCCCCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 4.0 [] [] [] gram-positive +GAZXCEALXSQVJS-UHFFFAOYSA-N COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RBBLMGFOOMQXAQ-LQJZCPKCSA-N COc1c(OCCCCN2CC[C@H](N(C)C)C2)cc2oc3cc(OCCCCN4CC[C@H](N(C)C)C4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] [] gram-positive +JWLBVZNJPNRVAW-UHFFFAOYSA-N COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RRIZUFPOJCDEOD-UHFFFAOYSA-N COc1c(OCCCCN2CCC(O)CC2)cc2oc3cc(OCCCCN4CCC(O)CC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SQDANZRLKRFJBU-UHFFFAOYSA-N COc1c(OCCCCN2CCNCC2)cc2oc3cc(OCCCCN4CCNCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NFLDDDWLLVXVSN-UHFFFAOYSA-N COc1c(OCCCCN2CCN(C)CC2)cc2oc3cc(OCCCCN4CCN(C)CC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +AMVXIFGUMNKNBX-UHFFFAOYSA-N CCN1CCN(CCCCOc2cc3oc4cc(OCCCCN5CCN(CC)CC5)c(OC)c(CC=C(C)C)c4c(=O)c3c(O)c2CC=C(C)C)CC1 chembl_34 5.0 [] [] [] gram-positive +KBMDSOPRGZYWGR-UHFFFAOYSA-N COc1c(OCCCCN2CCN(CCN(C)C)CC2)cc2oc3cc(OCCCCN4CCN(CCN(C)C)CC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +GICZLRZQOXBFED-UHFFFAOYSA-N COc1c(OCCCCN(C)C)cc2oc3cc(OCCCCN(C)C)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C chembl_34 5.0 [] [] [] gram-positive +QTZQJACKPBBFRE-UHFFFAOYSA-N COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C chembl_34 5.0 [] [] [] gram-positive +GWNFIVUBTJJRMQ-UHFFFAOYSA-N CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(OCCCCN(CC)CC)c1CC=C(C)C chembl_34 4.5 [] [] [] gram-positive +IMUVAEVDJNPGMS-UHFFFAOYSA-N CCCCN(CCCC)CCCCOc1cc2oc3cc(OCCCCN(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 4.0 [] [] [] gram-positive +PVSJXUQVWOEDCG-UHFFFAOYSA-N COc1c(OCCCCN(C)Cc2ccccc2)cc2oc3cc(OCCCCN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 4.0 [] [] [] gram-positive +LZCGPDPNUNDROW-UHFFFAOYSA-N CCN(CC)CCCCOc1ccc2c(=O)c3c(O)cc(OCCCCN(CC)CC)cc3oc2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HWIGNAXVUGTOEP-UHFFFAOYSA-N O=c1c2ccc(OCCCCN3CCCC3)cc2oc2cc(OCCCCN3CCCC3)cc(O)c12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CKRMHXUBAKBDSV-UHFFFAOYSA-N COc1c(OCCCCI)cc2oc3cc(OCCCCI)c(CC=C(C)C)c(OCCCCI)c3c(=O)c2c1CC=C(C)C chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +KAHPVIAVWLUGNG-UHFFFAOYSA-L O=S(=O)([O-])SSSSS(=O)(=O)[O-].[K+].[K+] chembl_34 5.0 6.0 gram-negative +LLXIIVZIHGJSGU-UHFFFAOYSA-L O=S(=O)([O-])SSSS(=O)(=O)[O-].[K+].[K+] chembl_34 4.0 5.0 gram-negative +GRVFOGOEDUUMBP-UHFFFAOYSA-N [Na+].[Na+].[S-2] chembl_34 6.0 gram-negative +XKNSPXKTXJXTPG-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(=O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.0 5.5 [] [] ['Alkaloids'] gram-positive +QPSASROYWRAKFK-HTFLBPPUSA-N COc1ccc2ncc(F)c(C[C@H](OC)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +JYAXIFARIIREEV-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(OCCO)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.25 4.0 [] [] ['Alkaloids'] gram-positive +RLOHBNCVBSQIDR-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(OCC(=O)O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +ZFUZSVJLUSECGZ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.25 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZUPRLOBRQXBKP-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(N)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +OQOSAVZSBSPTOZ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(NOC(C)=O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JQEWMOLPADBTGH-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(NS(C)(=O)=O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 4.0 4.25 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XBKXMNKOELLBBC-FMFFXOCNSA-N COc1ccc2ncc(F)c(C/C(=N\O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XBKXMNKOELLBBC-UCMJSZAQSA-N COc1ccc2ncc(F)c(C/C(=N/O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WYKRQYUZOGWAJD-ZXSNDDASSA-N CO/N=C(/Cc1c(F)cnc2ccc(OC)nc12)C12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IXDHNCBZKJXEII-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(C)(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.75 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OFTJRQHPTNKRRS-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(O)(C(F)(F)F)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.75 4.0 [] [] ['Alkaloids'] gram-positive +BKDPVDLFRZUFJD-UHFFFAOYSA-N COc1ccc2ncc(F)c(C(=O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HPPWFRFBBQNSJX-UHFFFAOYSA-N COc1ccc2ncc(F)c(C(O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 7.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WAYVWGLGIVGTMD-UHFFFAOYSA-N COc1ccc2ncc(F)c(C(C)(O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 5.5 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LLJHFOUBOYXNFM-UHFFFAOYSA-N COc1ccc2ncc(F)c(C(CO)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UEZIYLVGDRBFHQ-UHFFFAOYSA-N CCOC(=O)C(CC12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2)c1c(F)cnc2ccc(OC)nc12 chembl_34, spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NLCSRLLEEMVJKP-UHFFFAOYSA-N COc1ccc2ncc(F)c(C(CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)C(=O)O)c2n1 chembl_34, spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VDBQAWTZKCCZBV-RAFORSMESA-N COc1ccc2ncc(F)c([C@@H](O)[C@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VDBQAWTZKCCZBV-LOQCDPMQSA-N COc1ccc2ncc(F)c([C@H](O)[C@@H](O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RQJYUMODSOHFKA-JIRKYJOESA-N COc1ccc2ncc(F)c([C@H]3OC(=O)O[C@@H]3C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34, spark 6.25 5.0 [] [] ['Alkaloids'] gram-positive +RQJYUMODSOHFKA-SRZRKRBTSA-N COc1ccc2ncc(F)c([C@@H]3OC(=O)O[C@H]3C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +PGBHMTALBVVCIT-XOOGOISSSA-N NCC1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +WLCWWHWGWUYTTG-ATJXCDBQSA-N CCO/N=C1\C(=O)C(C)=C2OC=C(CCC=C(C)C)c3ccc(C)c1c32 chembl_34 4.0 3.0 [] [] ['Terpenoids'] gram-positive +HUWCFLJQVLPLPV-QOCHGBHMSA-N CO/N=C1\C(=O)C(C)=C2OC=C(CCC=C(C)C)c3ccc(C)c1c32 chembl_34 4.0 4.0 [] [] ['Terpenoids'] gram-positive +SIPUUYNGIVGKTJ-COOPMVRXSA-N CC(C)=CCCC1=COC2=C(C)C(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3c(C)ccc1c32 chembl_34 3.0 3.0 gram-positive +DSVUOBIQVPVZST-UHFFFAOYSA-N CC(C)=CCCC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 chembl_34, spark 4.0 3.5 [] [] ['Terpenoids'] gram-positive +RKWNCBXLMQXVEL-UZYVYHOESA-N CC(C)=CCCC1=COC2=C(C)C(=O)/C(=N\O)c3c(C)ccc1c32 chembl_34 4.0 3.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +QHYNBYJNJXEJJA-COOPMVRXSA-N CC(C)=CCCC1=COC2=C(C)C(=O)/C(=N\Nc3ccccc3)c3c(C)ccc1c32 chembl_34 3.5 [] [] ['Terpenoids'] gram-positive +NBVWUGOYPFUNOB-WGOQTCKBSA-N Fc1ccc(Oc2ccc(/C=N/NC(=S)Nc3cccc4ccccc34)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XWCRZYAFIPLKAL-SRZZPIQSSA-N Fc1cccc(Cl)c1/C=N/NC(=S)Nc1cccc2ccccc12 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QQODPQOBBKWQNC-SRZZPIQSSA-N Fc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1Cl chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BMVIYXBJDJXWJI-LSHDLFTRSA-N Fc1cc(F)c(/C=N/NC(=S)Nc2cccc3ccccc23)c(F)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DITIYDAGZDZUJY-SRZZPIQSSA-N Fc1cc(F)cc(/C=N/NC(=S)Nc2cccc3ccccc23)c1 chembl_34 4.0 [] [] [] fungi +WPCUNJIGVUNFRW-SRZZPIQSSA-N Fc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1F chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LWMINEJVWRATGE-SRZZPIQSSA-N Fc1cccc(F)c1/C=N/NC(=S)Nc1cccc2ccccc12 chembl_34 4.0 [] [] [] fungi +HGPBNKUEDZILLT-SRZZPIQSSA-N Fc1ccc(F)c(/C=N/NC(=S)Nc2cccc3ccccc23)c1 chembl_34 4.0 [] [] [] fungi +RQGOHEBXZKGAKT-SRZZPIQSSA-N Fc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)c(F)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LAPCANZJWCOOCV-SRZZPIQSSA-N Fc1cccc(/C=N/NC(=S)Nc2cccc3ccccc23)c1F chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GMJMHKAOLVWFIJ-UHFFFAOYSA-N COC(=O)CNP(=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZTNBEQKLCFTLBT-UHFFFAOYSA-N COC(=O)CNP(=O)(OCCN(C)c1cc(=O)oc2c(C)cccc12)Oc1ccccc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YDRJWKYINPVFOH-UHFFFAOYSA-N COC(=O)CNP(=O)(OCCN(C)c1cc(=O)oc2cc(C)ccc12)Oc1ccccc1 chembl_34 4.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +CFSQDTOSPYJRHL-UHFFFAOYSA-N COC(=O)CNP(=O)(OCCN(C)c1cc(=O)oc2ccc(C)cc12)Oc1ccccc1 chembl_34 4.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZSPNNPQLZNCPEI-UHFFFAOYSA-N COC(=O)CNP(=O)(OCCN(C)c1cc(=O)oc2ccc(C(C)(C)C)cc12)Oc1ccccc1 chembl_34 4.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HHVRDTGLNPIINL-UHFFFAOYSA-N COC(=O)C(C)NP(=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1 chembl_34 3.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NZFMSNFOSFUDFH-UHFFFAOYSA-N COC(=O)C(C)NP(=O)(OCCN(C)c1cc(=O)oc2c(C)cccc12)Oc1ccccc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YWDZXRDFVMRVBK-UHFFFAOYSA-N COC(=O)C(C)NP(=O)(OCCN(C)c1cc(=O)oc2cc(C)ccc12)Oc1ccccc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DIQHUYNREKEBHO-UHFFFAOYSA-N COC(=O)C(C)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C)cc12)Oc1ccccc1 chembl_34 4.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +USKWWESXNKLGES-UHFFFAOYSA-N COC(=O)C(C)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C(C)(C)C)cc12)Oc1ccccc1 chembl_34 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CEAOHHSATRVVNO-UHFFFAOYSA-N COC(=O)C(NP(=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1)C(C)C chembl_34 4.0 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WWUVHQMPMGQDFK-UHFFFAOYSA-N COC(=O)C(NP(=O)(OCCN(C)c1cc(=O)oc2c(C)cccc12)Oc1ccccc1)C(C)C chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SMNFJQPIYCBMHO-UHFFFAOYSA-N COC(=O)C(NP(=O)(OCCN(C)c1cc(=O)oc2cc(C)ccc12)Oc1ccccc1)C(C)C chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +YNRXRCODZPNJEJ-UHFFFAOYSA-N COC(=O)C(NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C)cc12)Oc1ccccc1)C(C)C chembl_34 4.5 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LWMKLHRBXJQPAQ-UHFFFAOYSA-N COC(=O)C(NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C(C)(C)C)cc12)Oc1ccccc1)C(C)C chembl_34 4.5 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PEFGLFKBGCYWNM-UHFFFAOYSA-N COC(=O)C(Cc1ccccc1)NP(=O)(OCCN(C)c1cc(=O)oc2ccccc12)Oc1ccccc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +XQAWOTGXYVOXIB-UHFFFAOYSA-N COC(=O)C(Cc1ccccc1)NP(=O)(OCCN(C)c1cc(=O)oc2c(C)cccc12)Oc1ccccc1 chembl_34 5.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IRRPJXMOJGBJEY-UHFFFAOYSA-N COC(=O)C(Cc1ccccc1)NP(=O)(OCCN(C)c1cc(=O)oc2cc(C)ccc12)Oc1ccccc1 chembl_34 5.0 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LQEHCQUNISGSML-UHFFFAOYSA-N COC(=O)C(Cc1ccccc1)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C)cc12)Oc1ccccc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QMNHZKVPRPBNCV-UHFFFAOYSA-N COC(=O)C(Cc1ccccc1)NP(=O)(OCCN(C)c1cc(=O)oc2ccc(C(C)(C)C)cc12)Oc1ccccc1 chembl_34 4.5 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QJCVLBMGKAXLHT-LCYFTJDESA-N C=C1CC(CC/C(C)=C\COc2ccc3ccc(=O)oc3c2)OC1=O chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JESCETMTJNKQLT-UHFFFAOYSA-N Nn1c(S)nnc1COc1ccccc1C1=NOC(c2ccc(Cl)cc2Cl)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MXRWARWDVJKFPV-UHFFFAOYSA-N CC(=O)Nn1c(S)nnc1COc1ccccc1C1=NOC(c2ccc(Cl)cc2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RFERHTQVOVNVPY-UHFFFAOYSA-N O=C(Nn1c(S)nnc1COc1ccccc1C1=NOC(c2ccc(Cl)cc2Cl)C1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FABLLRORHSDPMV-UHFFFAOYSA-N O=C(CCl)Nn1c(S)nnc1COc1ccccc1C1=NOC(c2ccc(Cl)cc2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YHCCUZKRSUQVOV-UHFFFAOYSA-N CCOC(=O)CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JRPCJSAJNVGJEM-UHFFFAOYSA-N CCOC(=O)CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl chembl_34 4.0 [] [] [] acid-fast +ZCNCLOCNAVHGGO-UHFFFAOYSA-N CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(C)=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YDZPBHPFXRCCCQ-UHFFFAOYSA-N CCOC(=O)CC(=O)CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(C)=O chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +IDNVTKJVDXASIK-UHFFFAOYSA-N CCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(C)=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LKGCOVOWAJQJHX-UHFFFAOYSA-N CCCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(C)=O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ULDPFLYEQKXKQH-UHFFFAOYSA-N C=CCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(C)=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UNFVZMNOOQYFTH-XCVCLJGOSA-N C/C=C/Sc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(C)=O chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +KIQZVHBRJIVSBG-UHFFFAOYSA-N CCCCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(C)=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LOFCBUNPZLTLGS-UHFFFAOYSA-N CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GCYZEHWEJGIAON-UHFFFAOYSA-N CCOC(=O)CC(=O)CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 chembl_34 3.0 [] [] [] acid-fast +OATOLCSPODEAPF-UHFFFAOYSA-N CCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VVRKNBQZPKOXOS-UHFFFAOYSA-N CCCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VUNXKBNXTDGOMA-UHFFFAOYSA-N C=CCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NOOVQXXWGBIKEO-JLZUIIAYSA-N C/C=C/Sc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +AFMKDEPMPNEFOC-UHFFFAOYSA-N CC(C)CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +WZHDMWOLGXQSDE-UHFFFAOYSA-N CCCCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YUIJNNSPATZIGB-UHFFFAOYSA-N O=C(Nn1c(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)nnc1Sc1ccccc1)c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KOYOXMIPRHSLHY-UHFFFAOYSA-N CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JITDXVMJWIBEPV-UHFFFAOYSA-N CCOC(=O)CC(=O)CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl chembl_34 4.0 [] [] [] acid-fast +ZQZIRLKOQIEDDG-UHFFFAOYSA-N CCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +SVWHJMJEPBBDDC-UHFFFAOYSA-N CCCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NGNANHWTSKGUOR-UHFFFAOYSA-N C=CCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SZNSIIPMURUJQY-UHFFFAOYSA-N CC(C)CSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +MYPBSZSVQARTIM-UHFFFAOYSA-N CCCCSc1nnc(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KVORDUGDTICACW-UHFFFAOYSA-N O=C(CCl)Nn1c(COc2ccccc2C2=NOC(c3ccc(Cl)cc3Cl)C2)nnc1Sc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NUQRDCRYPQGHIN-IXQNCCIPSA-N CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO chembl_34 4.0 ['Cyclofarnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +DYSCHCNBMYYZQM-CCKYJWTPSA-N CC1=CCC[C@@H](C)[C@]1(C)CC/C(=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)CO chembl_34 4.0 ['Cyclofarnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +JHVAMHSQVVQIOT-ZREZJXSTSA-N CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)cc2)cc1 chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BAEUBYUDIYWBPI-HQKUAFLWSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 7.0 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CGQYDRUEFXLUPN-YNNDTZQZSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CC[C@H](C)C[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C chembl_34 7.0 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ONWAIXMTMWCLOZ-ZHZUKTBISA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C chembl_34 7.5 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +STTXMIUVJHJCHY-JDGRRDPBSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CC[C@H](C)C[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C chembl_34 7.5 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GUKNTXDCRBDZQI-YUMZQFAKSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C chembl_34 7.5 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ODLUWRMHIGDMMN-FKDWPGIJSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](C)CCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 7.0 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DLMYNMRPEVCGJP-HQKUAFLWSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HMKPWAZKFGCLHC-FIIDVNKBSA-N CCC/C=C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C chembl_34 7.5 8.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +ATSCIXMSWGWYKG-GTWXMUPQSA-N C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)/C=C/CC3CCCCC3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1 chembl_34 7.0 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DFHUGQNBSZFJPQ-MRXBDWJHSA-N C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)/C=C/CC3CC3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1 chembl_34 7.5 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UYEBCVHZOOGVBE-CTRGGEPUSA-N C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)/C=C/CCCCC(=O)O)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1 chembl_34 5.0 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +SSWCDUYOSZLAKZ-RVZVCMKFSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 7.0 7.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GVKLKERGXXPJJE-WSIHYQBLSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 6.0 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JGYFQZXDARDZLE-JYGBJLKQSA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2c3ccccc3CCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 6.0 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DAGQCELAEWQWLP-MUSXPZIESA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CCC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 7.0 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QHROWWLHODJWAW-ZXTKXWAHSA-N CCCC/C=C/C(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NTXIPAYWSSLZRG-FGXQULRUSA-N CCCC/C=C/C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RXGPOENDBQFBNJ-NHXCUYLKSA-N CCCC/C=C/C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JRYLTOAJHCNAKK-ZJIZBMKYSA-N CCCC/C=C/C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CC)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O chembl_34 6.0 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AQBFZCPFVZSJGC-YFFOZDLESA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)CNCCCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QTDUOLXIBCZLOI-SVMHXYQKSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNCCNC(=O)CSc3cnc4ccccc4n3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SYGRRKRPNWTIAI-ZFPDMVBNSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNCCSc3cnc4ccccc4n3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FVSVFPIQQKSMNM-FHGASFGRSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNC(=O)CCNCCOCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PDBHOABDOKVOFQ-OBVMOYAZSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)CNC(=O)CCNCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RUSLHHLCUWTSEQ-NKCUJVTJSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNC(=O)CCNCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HSRBGGFBQMPKOT-NKCUJVTJSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNC(=O)CCNCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OUOXMFGLSWYLGU-LUWLMCBISA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNC(=O)CCNCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QJBMOEMZOZDRBG-MHNOTKQHSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)CNC(=O)CCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FUOSGOYANBILRU-YUDPFXTCSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNC(=O)CNC(=O)CSc3cnc4ccccc4n3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MYWGLYLILNBMLL-NXAWVBRCSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNC(=O)CSc3cnc4ccccc4n3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZTPSBDCQFRXDOG-WUFPVQPGSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNCCCNCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AZUDGPYPIGCJEQ-FRLJECEESA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CN)[C@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@@H]2OC(=O)O[C@@]12C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +URQUJENJPLJZFM-AKMRBIABSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNCCCNCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LQHQYSLUFNPRIL-WUFPVQPGSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNCCCNCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YHOJBVRIHBHAMQ-QUIKYPMRSA-N CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OC(=O)CNCCCNCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@@H](C)[C@H](O)[C@@]1(C)O chembl_34 6.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KABUAXMBEJOGNB-IYOLBCCOSA-N CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CNCCCNCCOCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PRTLUTUZDNQKIB-YVCISUPJSA-N Cl.Cl.N=C(N)N/N=C/c1ccc(-c2ccncc2)s1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IGNVBMZWWABVFD-TWNLEINFSA-N Cl.N=C(N)N/N=C/c1ccc(-c2ccccc2)o1 chembl_34 4.5 [] [] [] fungi +DOLIKABHZFMOCQ-XIDBHWPPSA-N Cl.N#Cc1ccc(-c2ccc(/C=N/NC(=N)N)s2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +IBWANRCPGAVHES-OYXUYBEVSA-N Cl.N=C(N)N/N=C/c1ccc(-c2ccc(Br)cc2)s1 chembl_34 6.0 [] [] [] fungi +LMGDHNHOCDICQZ-OYXUYBEVSA-N Cl.N=C(N)N/N=C/c1ccc(-c2ccc(F)cc2)s1 chembl_34 5.0 [] [] [] fungi +CDRYLKMWZRBGHM-OHGISNTKSA-N COc1ccc(-c2ccc(/C=N/NC(=N)N)s2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +JSNDQGFHWIBAPM-OHGISNTKSA-N Cc1ccc(-c2ccc(/C=N/NC(=N)N)s2)cc1.Cl chembl_34 6.0 [] [] [] fungi +OCSMXSRIKRVRQA-TWNLEINFSA-N Cl.N=C(N)N/N=C/c1ccc(-c2ccccc2)s1 chembl_34 5.5 [] [] [] fungi +APWHJDHTLFVWSQ-UHFFFAOYSA-N O=Cc1ccc(-c2ccccc2)s1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NVEVPAARSJAVNT-TZVQTJODSA-N Cl.Cl.N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/NC(=N)N)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OPCDIVUDVIZXTQ-OCWNPBFHSA-N Cl.Cl.N=C(N)N/N=C/c1ccc(-c2ccc(-c3ccc(/C=N/NC(=N)N)cc3)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FMJJULOFFCSIHM-UHFFFAOYSA-N O=C1CSc2ccccc2N1Cc1cn(Cc2ccc(F)cc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CDPMLHVSPGYATE-UHFFFAOYSA-N O=C1CSc2ccccc2N1Cc1cn(Cc2cccc(Cl)c2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HWAUBWZBHKVWAE-UHFFFAOYSA-N O=C1CSc2ccccc2N1Cc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 chembl_34 5.0 acid-fast +JAVSJRPHVHZFOI-LQNLNTRJSA-N C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 chembl_34 4.5 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +KMUGSJNEBPVLKO-PWUQRKGSSA-N COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +YLPXHUMIKSOPEX-IVBAYRGLSA-N C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +TWFRSBCZPQQOHU-JREVVAEDSA-N CCN(CC)CC.C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ccccc3O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +ODCUIJNEURJHON-QJUGHBOGSA-N CCN(CC)CC.Cc1ccc(O)c(/C=N/NC(=O)c2ccc(CO/N=C(\C(=O)N[C@@H]3C(=O)N(S(=O)(=O)O)[C@H]3C)c3csc(N)n3)cc2)c1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +VFTYHZMQEYSGGY-MTINXCSASA-N CCN(CC)CC.C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +HSAJUBTVBNONDE-WYGSUJCZSA-N CCN(CC)CC.C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ccc4ccccc4c3O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +XXMTVDJELDRADW-MVWDQXJWSA-N CCN(CC)CC.C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ncc[nH]3)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +YEHIKXQNJRTXLP-AHJHIMAVSA-N CCN(CC)CC.C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3cccs3)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +FVFWFCXQARBMEI-UORWWSPDSA-N CC1(C)[C@H](NC(=O)/C(=N\OCc2ccccn2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +GXSDHVSBAWXOHL-UORWWSPDSA-N CC1(C)[C@H](NC(=O)/C(=N\OCc2cccnc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +JYIHMBITROCEQF-IKTNTUJMSA-N CC1(C)[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WFLNXVXYIRIONN-DWOMLUCJSA-N Cn1cc(CO/N=C(\C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)C2(C)C)c2csc(N)n2)nn1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +LFSYKRVLILSXBU-IKTNTUJMSA-N CC1(C)[C@H](NC(=O)/C(=N\OCc2cn(CC3CC3)nn2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +KYVZAOQBQVACQO-BPXUPMHTSA-N CC1(C)[C@H](NC(=O)/C(=N\OCc2cn(CC(=O)O)nn2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SWLKLHHGLBSXHU-LNTIDCRLSA-N C[C@H]1[C@H](NC(=O)/C(=N\OCc2cn(C)nn2)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +NJBGOBVVGPGBPM-WXYNYTDUSA-N CC1(C)[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DRLMIIGEHFCOJF-UHFFFAOYSA-N Fc1ccc2c(c1)[nH]c1c(F)cc(F)c(F)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XZAPZPBJWAHXBJ-UHFFFAOYSA-N Fc1ccc2[nH]c3c(F)cc(F)c(F)c3c2c1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KADAZPFUBXTBLW-UHFFFAOYSA-N CCc1ccc2[nH]c3c(F)cc(F)c(F)c3c2c1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DEIPZBJCQQYWNI-UHFFFAOYSA-N Fc1cc(F)c2[nH]c3cc(C(F)(F)F)ccc3c2c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZLDCNURIWOZRLL-UHFFFAOYSA-N Cc1ccc(F)c2c1[nH]c1ccccc12 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TTYNWDYONJSLSX-UHFFFAOYSA-N Cc1ccc(F)c2c1[nH]c1cc(F)ccc12 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BBWBVKSZJAQXOB-UHFFFAOYSA-N Cc1ccc2c(c1)[nH]c1cc(F)cc(F)c12 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LJDKJKISPQIRFK-UHFFFAOYSA-N Fc1cc(F)c2c(c1)[nH]c1ccccc12 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NFKXMDCHRBFAEO-UHFFFAOYSA-N Cc1ccc2[nH]c3cc(F)cc(F)c3c2c1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SRQYVGPBHMFWOA-UHFFFAOYSA-N Fc1ccc2c(c1)[nH]c1cc(F)cc(F)c12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WXRYBSWAXONSED-UHFFFAOYSA-N Fc1cc(F)c2c(c1)[nH]c1ccc(F)cc12 chembl_34 6.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XJLRCMUGTSGXGB-UHFFFAOYSA-N CCc1ccc2[nH]c3cc(F)cc(F)c3c2c1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +COXHLTBXUXEYHY-UHFFFAOYSA-N Fc1cc(F)c2c(c1)[nH]c1cc(C(F)(F)F)ccc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LRURHEPLORPYKE-UHFFFAOYSA-N Cc1ccc2[nH]c3c(F)cc(F)c(F)c3c2c1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RUOVDDNAQSQHCR-UHFFFAOYSA-N Fc1cc(F)c2[nH]c3ccccc3c2c1F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZINUCCBJZDHAE-UHFFFAOYSA-N Cc1ccc2c(c1)[nH]c1c(F)cc(F)c(F)c12 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BPPRJNVEHXIEOM-UHFFFAOYSA-N Cc1ccc2[nH]c3c(C)ccc(F)c3c2c1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KQPGTSRAUUYARJ-UHFFFAOYSA-N CCc1ccc2[nH]c3c(C)ccc(F)c3c2c1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JSGLJPCVFFSNHY-UHFFFAOYSA-N Cc1ccc(F)c2c1[nH]c1cc(C(F)(F)F)ccc12 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KBVVUWSGMLMTPO-PVUDRZGPSA-N CC1(C)CCC[C@]2(C)c3c(O)c(O)c4c(c3CC[C@@H]12)C(=O)O[C@H]4CO chembl_34 4.5 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NEGOZOQQFHWGTN-JGRMJRGVSA-N CC1(C)CCC[C@]2(C)c3c(O)c(O)c4c(c3C=C[C@@H]12)C(=O)O[C@@H]4CO chembl_34 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UVRLVSCZMVVLMW-BHVCSQLQSA-N COc1c(O)c2c(c3c1[C@H](O)COC3=O)CC[C@H]1C(C)(C)CCC[C@]21C chembl_34 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XGMDPEHOVDWIFI-ITFOVVRXSA-N COc1c(O)c2c(c3c1[C@@H](CO)OC3=O)CC[C@H]1[C@@H]3C[C@@H]3CC[C@]21C chembl_34 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +NPLLLIJXJPLNRA-RBZFPXEDSA-N CC1(C)CCC[C@]2(C)c3c(O)c(O)c4c(c3CC[C@@H]12)C(=O)OCC4 chembl_34 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HHVTYVRGZBQDQH-RBZFPXEDSA-N CC1(C)CCC[C@]2(C)c3c(O)c(O)c4ccoc(=O)c4c3CC[C@@H]12 chembl_34 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DPGLBHQUHFJRJS-RQOWECAXSA-N O=C1C=C(Br)/C(=C/Br)O1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RJJIYFARIMWEFZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DKOXZWPOTOMBOX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4ccccc4Cl)CC3)cc21 chembl_34 5.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MNQDAWOCJIJVIY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4cccc(Cl)c4)CC3)cc21 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YOCDHEXRFPLFLC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4ccccc4F)CC3)cc21 chembl_34 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BOUWKTSDBUVXIG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc21 chembl_34 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GRJKULNWCANCKR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc21 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SSMSTPOWIMFGOT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4ccc(Cl)cc4Cl)CC3)cc21 chembl_34 6.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KZUVWBXBTTZUCI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4ccc([N+](=O)[O-])cc4)CC3)cc21 chembl_34 5.0 5.0 gram-positive +VKRHETPQAJVVMK-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4ccccc4Cl)CC3)c(F)cc2c1=O chembl_34 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KNQXMCJCCOSSST-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4cccc(Cl)c4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IMWCFLFXYCWCNV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4ccccc4F)CC3)c(F)cc2c1=O chembl_34 6.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NFRVEINPRDLZRC-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4cccc(F)c4)CC3)c(F)cc2c1=O chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QNZWTPLJOLIPOE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DLQYQGDWTQGOSE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4ccc(Cl)cc4Cl)CC3)c(F)cc2c1=O chembl_34 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VWPDASGYFFPLBC-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4ccc([N+](=O)[O-])cc4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 gram-positive +QRKOBFXSHRKKHN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCc4nc5ccccc5[nH]4)CC3)cc21 chembl_34 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IOVUBISXTPXQMM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCc4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O chembl_34 5.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KIAHHVQBFQNGJX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNc4nc5ccccc5[nH]4)CC3)cc21 chembl_34 5.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZAMNBAHLTAWZIE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CNc4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +URQXOTMKEFMNIE-DICXZTSXSA-N CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(/C=N\c4nc5ccccc5[nH]4)CC3)cc21 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YEBJCZUZSDJDDR-MBTHVWNTSA-N COC(=O)c1cn(C2CC2)c2cc(N3CCN(/C=N\c4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O chembl_34 4.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HJMJBQRHFNRIPQ-UHFFFAOYSA-N CCCCCCCCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +ZSLPZEKNIWUNRE-UHFFFAOYSA-N CCCCCCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RYHCGXYBJJNSTC-UHFFFAOYSA-N CCCCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OFKPARYTDAHINA-UHFFFAOYSA-N CCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 chembl_34 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OYDAXXCFMOAPPQ-UHFFFAOYSA-N CCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 chembl_34 4.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MXWVIDYFUGVASL-UHFFFAOYSA-N CCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ODAIWKAPUZIVEG-UHFFFAOYSA-N CCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc2ccccc21 chembl_34 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JFNPHWUVPRAYRV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NWIVJPHBBWJCPO-UHFFFAOYSA-N CCCCCCCCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21 chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UDIRVMRGTMVZKJ-UHFFFAOYSA-N CCCCCCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LEDKLJQIDFYYNN-UHFFFAOYSA-N CCCCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DIBNEXKWXWQYSY-UHFFFAOYSA-N CCCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21 chembl_34 4.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FUDRPHYJRPUYBN-UHFFFAOYSA-N CCCCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21 chembl_34 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UMJZBEGSHTYJTG-UHFFFAOYSA-N CCCn1c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc2ccccc21 chembl_34 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTHQITXDBYOGQE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4CC)CC3)cc21 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KUPQUXYPGRNOSJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc([N+](=O)[O-])cc5[nH]4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 gram-positive +BSZHSASOGUPIRE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OYHAJPHXMWIXLZ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PKORGHKOROWYMW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc(F)cc5[nH]4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LJJCMZYVTIHSFG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VQBHDRWTHRHAIV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc([N+](=O)[O-])cc5[nH]4)CC3)cc21 chembl_34 5.5 5.0 gram-positive +JXZSHYKQNXGROE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3)cc21 chembl_34 4.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BNUXRERZIGGGSD-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(Cl)cc5[nH]4)CC3)cc21 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BFIAYABTACSAFI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccc(F)cc5[nH]4)CC3)cc21 chembl_34 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QCQJGVFNZAGCTA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)cc21 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GSWSDQJUPCKKMF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nc5ccccc5[nH]4)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZHPJXFAZZBEUPZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc5ccccc5[nH]4)CC3)cc21 chembl_34 5.5 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JCODZTWACRQCLZ-UHFFFAOYSA-N CCCCCCc1cc(Cl)c(O)c(C(=O)c2c[nH]c(Cl)c2Cl)c1O chembl_34 5.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] acid-fast +JHCZHPFRYPITLW-MKMQLANGSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SKYXRRACDXOLIS-HFENZBBCSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FLHXDYZILFOREH-CECDIBQKSA-N CCCCCCCCC1NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCCCC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC1=O chembl_34, spark 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JFSDXGZCDZXVBL-NKBUNSOXSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AFSBYAZCCCRTRY-HFENZBBCSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCCNC(=N)N)NC1=O)[C@@H](C)O chembl_34, spark 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QGAWUVHEZYQBBB-QHIPWJIOSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MUZYEKLWXWDOOD-PMKCOUHDSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.75 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FBKYLFOUSLTJBI-YCHCEJIKSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SHFPPYKRRSXLLG-YCHCEJIKSA-N CCCCCCCC(=O)NCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JWYPWZSUAXSKDS-DLBKMCHLSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccccc2Cl)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34, spark 4.25 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OINMSSZOBLWDTB-ZWFUTDKLSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccccc2Cl)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34, spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SLAJQDDHQVLBMI-UWBACFSUSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccc(-c3ccccc3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34, spark 4.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PHEYKDBYLCSPDP-UWBACFSUSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34, spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BKWBNYZDSZEZFZ-UWBACFSUSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34, spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OINMSSZOBLWDTB-LDPSCSCQSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)Nc2ccccc2Cl)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34, spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MUZYEKLWXWDOOD-RUDZPDEXSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QCODPTLZVZNKSW-QCCBVRAGSA-N CCCCCCCCC1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCCCC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34, spark 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BAMPOCZXCJLOJD-ALZXDAGPSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MSBUHMAHFFYNRD-KKUCYLEMSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UFTIGIIEVZNIEE-DIKVCSIBSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FKXJQUBFRIQYNA-MKMQLANGSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCC(=O)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HREKMQREGNKBLV-KKUCYLEMSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FSVQOUFDIGYYRI-DIKVCSIBSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.25 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KWFBUFOKYNJLQN-RUDZPDEXSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NMSWCUQUZCVLCL-RUDZPDEXSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCO)NC1=O)[C@@H](C)O chembl_34, spark 4.75 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VCJZLGBOLWQBNF-KKUCYLEMSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O chembl_34, spark 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JMBRDBXYTBXDQF-FMUQWYCESA-N CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QCODPTLZVZNKSW-QWCDBNAMSA-N CCCCCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCCCC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FLHXDYZILFOREH-WYIHZKCKSA-N CCCCCCCC[C@H]1NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCCCC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FBKYLFOUSLTJBI-PUWRNWHASA-N CCCCCCCC(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 4.75 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FLFQVGOBQOPZNC-MKMQLANGSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)[C@@H](N)CCC(=O)O)NC1=O)[C@@H](C)O chembl_34, spark 4.25 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PFNCJTKNMLGICF-DIKVCSIBSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N)cc2)NC1=O)[C@@H](C)O chembl_34, spark 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TZCZQYVTHMQXCR-UHFFFAOYSA-N CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCNCC3)cc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VVWLLFFDCNQBTC-UHFFFAOYSA-N CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCN)cc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MRQMXKCLXVJFDF-UHFFFAOYSA-N CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3CCCCCC3)cc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OAFKDGMLNKMNOB-UHFFFAOYSA-N CCOC(=O)c1c(C)n(Cc2ccccc2C)c2ccc(OCCCN3CCCCC3)cc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HWYJNEJPKKUPPM-UHFFFAOYSA-N CCOC(=O)c1c(C)n(Cc2cccc(C)c2)c2ccc(OCCCN3CCCCC3)cc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ANWWYHFRLWJQGF-UHFFFAOYSA-N CCOC(=O)c1c(C)n(Cc2ccc(C)cc2)c2ccc(OCCCN3CCCCC3)cc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VMONSNCEZWFAOW-UHFFFAOYSA-N CCOC(=O)Cc1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCCCCC3)cc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WQWQPXUADPOHPP-UHFFFAOYSA-N Cc1cc2cc(OCCCN3CCCCC3)ccc2n1Cc1ccccc1 chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +JJKKTZSPPSRGAB-UHFFFAOYSA-N CC(=O)c1nnn(C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1C chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LDUDKLJXZSCAKR-UHFFFAOYSA-N O=C(c1ccccc1)c1nnn(C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1-c1ccccc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +FEJRCQNQIYMCGG-UHFFFAOYSA-N N#Cc1nnn(C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1-c1ccccc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QODMFFZFJDAQGM-UHFFFAOYSA-N CCCCCc1c(S(=O)(=O)c2ccccc2)nnn1C(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 7.0 [] [] ['Alkaloids'] fungi +VGHGWPANMQXESN-UHFFFAOYSA-N Clc1ccc(C(Cn2ccnc2)n2nncc2C2CCCCC2)c(Cl)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XAARKHSMWQBKAR-UHFFFAOYSA-N CCCCC(C)(C)c1cnnn1C(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BEHZVDSOPANGLP-UHFFFAOYSA-N CSc1ccc(-c2cnnn2C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RBIPMDRSTBQXSJ-JBOQIVTISA-N CCC/C=C/CC1CC(O)[C@@H](O)[C@@H]2/C(C)=C/[C@H]3C=C[C@H]4O[C@H]4[C@@H]3/C(C)=C/C=C\[C@@H]2C(=O)N1 chembl_34 4.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MJXNRACJLZSJKT-NDMPBQPHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C chembl_34, spark 5.0 6.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NYXWCPIGLSFXKJ-CZRSVNQGSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C chembl_34, spark 4.0 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QJMLOKZWZQOIBE-XTNXGXAYSA-N CC(C)[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@@H](C(N)=O)C(C)C chembl_34 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WNGNSSZJSVGLJG-YTOKKCDHSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JVXDLWGKTRSVEN-VEQZULLRSA-N CC(C)[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 5.0 5.0 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MLYCYXVKVCHFIY-YZCAGTBWSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C chembl_34, spark 6.0 5.0 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BJIKBPAFNFLVCM-UHFFFAOYSA-N O=C(OCc1cn(-c2cccc(C(F)(F)F)c2)nn1)c1cc2ccccc2[nH]1 chembl_34, spark 5.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OAKZEEPGRXWNLD-UHFFFAOYSA-N O=C(OCc1cn(-c2cccc(C(F)(F)F)c2)nn1)c1cc2ccccc2n1Cc1cn(-c2cccc(C(F)(F)F)c2)nn1 chembl_34, spark 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VMYNCOGIMUVLED-UHFFFAOYSA-N Cc1cccc(-n2cc(COC(=O)c3cc4ccccc4[nH]3)nn2)c1C chembl_34, spark 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MPSVHVFTFPGUCP-UHFFFAOYSA-N O=C(OCc1cn(-c2ccccc2Br)nn1)c1cc2ccccc2n1Cc1cn(-c2ccccc2Br)nn1 chembl_34, spark 6.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BVSRNYDJFHZZKJ-UHFFFAOYSA-N COc1ccc(-n2cc(COC(=O)c3cc4ccccc4[nH]3)nn2)cc1 chembl_34, spark 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CHLXBHWCWLWWHR-UHFFFAOYSA-N COc1ccc(-n2cc(COC(=O)c3cc4ccccc4n3Cc3cn(-c4ccc(OC)cc4)nn3)nn2)cc1 chembl_34, spark 4.5 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UZMJBCIAQSBGJI-HTYOAUPESA-N Cc1ccc(N2C(=O)CS/C2=N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)cc1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +KGEDPSYFEQTEIM-VCKGAITBSA-N O=C1CS/C(=N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)N1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +PGHMDUXQLZJLFN-DFRRVPDQSA-N CC(=O)OC[C@@H]1O[C@@H](N2C(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)SC2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 4.0 [] [] [] gram-negative +NPOAZAJIZNEANC-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(C)c1-c1cc(-c2ccc(Cl)cc2)nc(N2C(=O)CSC2c2ccco2)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +IBICOAOPJGFHKC-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(C)c1-c1cc(-c2ccc(Cl)cc2)nc(N2C(=O)CSC2c2ccc(N(C)C)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NFHWTVHXGNAGJY-UHFFFAOYSA-N COc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c3nnnn3c2c1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CDTDQEQHFZTAPZ-UHFFFAOYSA-N COc1ccc2c(c1)cc(C1C3=C(CC(C)(C)CC3=O)n3c(=O)c4ccccc4c(=O)n31)c1nnnn12 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BMBIIRXFPNWBLX-UHFFFAOYSA-N Cc1cccc2cc(C3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c3nnnn3c12 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MJJFUVNAEABZOP-UHFFFAOYSA-N Cc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c3nnnn3c2c1 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ACSHWFNBKIZXIS-UHFFFAOYSA-N Cc1ccc2c(c1)cc(C1C3=C(CC(C)(C)CC3=O)n3c(=O)c4ccccc4c(=O)n31)c1nnnn12 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UGVTVSVVCVBCFU-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1C2c1cc2ccccc2n2nnnc12 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DGTWDVOUIQYVJV-UHFFFAOYSA-N COc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c(Cl)nc2c1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RIWWDISYSMRHNP-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)cc2c1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FJAHAGGTKKUBIM-UHFFFAOYSA-N Cc1cccc2cc(C3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c(Cl)nc12 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QQAZLGJVVPDKMS-UHFFFAOYSA-N Cc1ccc2cc(C3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c(Cl)nc2c1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OKMCJYCDUAMUNY-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)cc2c1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VSTXBQNQBZZEMP-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1C2c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MHICXNLEYHOLSG-LUOAPIJWSA-N COc1ccc(-c2csc(N/N=C/c3c(-c4ccc(OC)cc4)nc4sc(C(F)(F)F)nn34)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FPUGEIQYGAFGEU-LUOAPIJWSA-N COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +UOJOKDFUWXYDDK-YSURURNPSA-N Cc1nn2c(/C=N/Nc3nc(-c4ccc(F)cc4)cs3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +GFSSVQOMHUBYCH-YSURURNPSA-N Cc1nn2c(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VEPRTOHYRLAQSN-BHGWPJFGSA-N COc1ccc(-c2csc(N/N=C/c3c(-c4ccc(Cl)cc4)nc4sc(C)nn34)n2)cc1 chembl_34, spark 4.0 4.75 [] [] ['Alkaloids'] gram-negative +NMKXFQIBAARWIP-BHGWPJFGSA-N Cc1ccc(-c2csc(N/N=C/c3c(-c4ccc(Cl)cc4)nc4sc(C)nn34)n2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UPJRKIVIDOJSDC-BHGWPJFGSA-N COc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XONSFYRUCKKATJ-FOKLQQMPSA-N COc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 chembl_34, spark 5.0 5.0 gram-positive +OQLYWGCOKOYRKH-BHGWPJFGSA-N COc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SMJXIJGRHPMTLU-WYMPLXKRSA-N COc1ccc(-c2csc(N/N=C/c3c(-c4ccc(OC)cc4)nc4sc(C)nn34)n2)cc1 chembl_34, spark 4.0 4.75 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HMNSVXMUXXIGEL-WYMPLXKRSA-N COc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1 chembl_34, spark 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AQOAOFJXULEEAM-BHGWPJFGSA-N Cc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZUYFZKFTGCXLTG-FOKLQQMPSA-N Cc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 chembl_34, spark 5.0 5.0 gram-positive +JRGABTRVLUFJAX-BHGWPJFGSA-N Cc1ccc(-c2nc3sc(C)nn3c2/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DKMGTDREKTWQND-WYMPLXKRSA-N COc1ccc(-c2csc(N/N=C/c3c(-c4ccc(C)cc4)nc4sc(C)nn34)n2)cc1 chembl_34, spark 4.0 4.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JPOXSMXXGRWQMS-WYMPLXKRSA-N Cc1ccc(-c2csc(N/N=C/c3c(-c4ccc(C)cc4)nc4sc(C)nn34)n2)cc1 chembl_34, spark 4.0 4.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KWKJFVUVQVUIPE-OXUBWTJQSA-N Fc1ccc(-c2csc(N/N=C/c3c(-c4ccc(Cl)cc4)nc4sc(C(F)(F)F)nn34)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NRSCHVVRJWUHOM-JQAMDZJQSA-N O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3c(-c4ccc(Cl)cc4)nc4sc(C(F)(F)F)nn34)n2)cc1 chembl_34, spark 5.0 5.0 gram-positive +RFNBXISDRGLCMP-OXUBWTJQSA-N FC(F)(F)c1nn2c(/C=N/Nc3nc(-c4ccc(Cl)cc4)cs3)c(-c3ccc(Cl)cc3)nc2s1 chembl_34, spark 5.0 4.75 [] [] ['Alkaloids'] gram-positive +XKUOVCSBFKCRAW-YPXUMCKCSA-N COc1ccc(-c2csc(N/N=C/c3c(-c4ccc(Cl)cc4)nc4sc(C(F)(F)F)nn34)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SYYYOXSGFMYGHH-YPXUMCKCSA-N Cc1ccc(-c2csc(N/N=C/c3c(-c4ccc(Cl)cc4)nc4sc(C(F)(F)F)nn34)n2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VPNSNADMJADMOS-YPXUMCKCSA-N COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1 chembl_34, spark 4.0 4.25 [] [] ['Alkaloids'] gram-negative +LBSKOQOHCKQXHK-YPXUMCKCSA-N COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +APXJYDAVOXGQDZ-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccc(F)cc3)[C@@H]1C2 chembl_34 4.0 4.0 4.0 fungi +NXECMZSQOIKIKO-GWCFXTLKSA-N CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccc(F)c(F)c3)[C@@H]1C2 chembl_34 4.0 4.0 5.0 fungi +IBGJIBISHQIYOX-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3cccc(Br)c3)[C@@H]1C2 chembl_34 4.0 4.0 4.0 fungi +FQSPSIMVNQOGKO-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3cccc(O)c3)[C@@H]1C2 chembl_34 4.0 4.0 4.0 fungi +GLGJUKHCQJOFIP-LRDDRELGSA-N COc1cccc(-c2c(C#N)c(N)nc3c2C[C@H]2C[C@@H]3C2(C)C)c1 chembl_34 4.0 4.0 4.0 fungi +YUNWPHJUCNNWGZ-HZMBPMFUSA-N CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccccc3Cl)[C@@H]1C2 chembl_34 4.0 4.0 4.0 fungi +OKOSMIHGPTVXSZ-WFASDCNBSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(C(F)(F)F)cc3)[C@@H]1C2 chembl_34 4.0 4.0 4.0 fungi +HUXSFVPKSFJEHE-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(Br)cc3)[C@@H]1C2 chembl_34 4.0 4.0 5.0 fungi +DHJSWMJZTJPNCA-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(Cl)cc3)[C@@H]1C2 chembl_34 5.0 4.0 5.0 fungi +MIWDXJIKAVWUSI-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(F)cc3)[C@@H]1C2 chembl_34 5.0 4.0 5.0 fungi +WHTUSKWVXSUHMV-GWCFXTLKSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(F)c(F)c3)[C@@H]1C2 chembl_34 5.0 4.0 5.0 fungi +OKXWZHYGBDNTFM-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3cccc(Br)c3)[C@@H]1C2 chembl_34 4.5 4.0 5.0 fungi +MKCPNZOXLPVMOS-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3cccc(O)c3)[C@@H]1C2 chembl_34 4.5 4.0 4.0 gram-positive +WZOXISLVYRWFOM-LRDDRELGSA-N COc1cccc(-c2c(C#N)c(O)nc3c2C[C@H]2C[C@@H]3C2(C)C)c1 chembl_34 4.0 4.0 4.0 fungi +DYPQJZDLAWYACJ-XPTSAGLGSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(Cl)cc3Cl)[C@@H]1C2 chembl_34 4.5 4.0 4.0 gram-positive +FRUAREDVCWLKRJ-HZMBPMFUSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccccc3Cl)[C@@H]1C2 chembl_34 4.0 4.0 4.0 fungi +BDZYITFZFJFQDE-NHYWBVRUSA-N COc1ccccc1-c1c(C#N)c(O)nc2c1C[C@H]1C[C@@H]2C1(C)C chembl_34 4.0 4.0 4.0 fungi +MIJFVTMTJMXNRW-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccc(Br)cc3)[C@@H]1C2 chembl_34 4.0 4.0 4.0 fungi +KAVICXNEFLUTKF-NHYWBVRUSA-N CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccc(Cl)cc3)[C@@H]1C2 chembl_34 4.0 4.0 4.0 fungi +TUFVRCYEHFXQMN-WFASDCNBSA-N CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccccc3)[C@@H]1C2 chembl_34 4.0 4.0 fungi +WWRDGTWXYOZBDF-NFCYHQAGSA-N CCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 4.5 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZPHYOEWEUDOFDQ-XXRSRQFXSA-N CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PSOZRHKJTIHMQI-XPMVALMGSA-N CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FXDNABRKDOKORX-RGTOIRHCSA-N CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XVOFUUFVBZAJPL-IURAFAQNSA-N CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OSXKQWLHOVXQPM-LNZSLCJFSA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VYTVOMIXOVUXHS-NHTIQBDDSA-N CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GCMVLVNFIJZZDB-RGTOIRHCSA-N CCN(CC)c1ccc2cc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O)c(=O)oc2c1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YEBCCICTDKZJPY-JFHKDNOMSA-N CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WFRSUPKMURYYIG-IMPHXENQSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JBIXERLVEQRHKI-BBRMVZONSA-N Cc1ccc(-c2c(C#N)c(O)nc3c2C[C@H]2C[C@@H]3C2(C)C)cc1 chembl_34 4.0 4.0 fungi +IHKXGQGJLKTKNJ-WFASDCNBSA-N CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccccc3)[C@@H]1C2 chembl_34 4.0 4.0 fungi +MNCAXTXYXMYJHS-NHYWBVRUSA-N COc1ccccc1-c1c(C#N)c(N)nc2c1C[C@H]1C[C@@H]2C1(C)C chembl_34 4.0 4.0 fungi +RLLSUQMXZOECAB-WFASDCNBSA-N COc1ccc(-c2c(C#N)c(N)nc3c2C[C@H]2C[C@@H]3C2(C)C)cc1OC chembl_34 4.0 4.0 fungi +MQPDNVGXURISHD-BBRMVZONSA-N Cc1ccc(-c2c(C#N)c(N)nc3c2C[C@H]2C[C@@H]3C2(C)C)cc1 chembl_34 4.0 fungi +MOIDOKIWQFHOPB-UHFFFAOYSA-N Cc1cc(C)n(Cc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YIDNIERXEDJTDI-VULAJXKXSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O chembl_34, spark 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +HJWXBBYTSANIQZ-DRZKMKLPSA-N NCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1 chembl_34, spark 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +CEAZRRDELHUEMR-FAKARADJSA-N CN[C@@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1 chembl_34, spark 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +XEQLFNPSYWZPOW-HBYCGHPUSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O chembl_34, spark 5.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BTBFOSDOICJROJ-ABLABVSDSA-N NC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@@H]3OC(CO)=CC[C@@H]3N)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +XBCAAKZGYLAVFI-GQHBYXAXSA-N CNCC1=CC[C@H](N)[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1 chembl_34 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QPTQUUNZXIAPRS-ABLABVSDSA-N NCC1=CC[C@H](N)[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1 chembl_34 5.5 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +DFXPXKNHQIDDIP-JGCSUWNGSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@H]2O)[C@H]1O chembl_34 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +YJFKFHHJISZHRS-KTKRTIGZSA-N O=C(/C=C\c1ccccc1O)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 4.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LBDYSGDRDDXZEX-KTKRTIGZSA-N O=C(/C=C\c1ccccc1[N+](=O)[O-])N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 6.0 acid-fast +ZHTSFPWQKUCCTL-YFHOEESVSA-N O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 5.0 5.0 6.0 acid-fast +HZQDYCJSVGDZEM-VURMDHGXSA-N O=C(/C=C\c1ccc(Cl)cc1Cl)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NJJVKCRTCMPQCH-KHPPLWFESA-N O=C(/C=C\c1ccccc1)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YGGZCFCZCZGCMR-HJWRWDBZSA-N O=C(/C=C\c1cccc(O)c1)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RYZNCZPMWNIWTQ-HJWRWDBZSA-N O=C(/C=C\c1cccc([N+](=O)[O-])c1)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 4.0 4.0 gram-positive +IABSPUVMDYXFHO-KHPPLWFESA-N Cc1ccc(/C=C\C(=O)N2N=C(c3ccncc3)OC2c2c[nH]c3ccccc23)cc1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BNEXXGIFCNHMBS-FLIBITNWSA-N COc1ccc(/C=C\C(=O)N2N=C(c3ccncc3)OC2c2c[nH]c3ccccc23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MPNUHOYHYAOUDJ-KTKRTIGZSA-N O=C(/C=C\c1ccccc1Cl)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MOOJVKBPWKTOEU-HJWRWDBZSA-N O=C(/C=C\c1cccc(Cl)c1Cl)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RLBRDOWEXBPMIU-HJWRWDBZSA-N O=C(/C=C\c1cccc(Br)c1)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IGKGNEPMCHQTPB-KTKRTIGZSA-N O=C(/C=C\c1ccccc1F)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CXMUXJPEOVKQOZ-CMDGGOBGSA-N O=C(/C=C/c1c(Cl)cccc1Cl)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AJMNDRYXEUIPRT-XBXARRHUSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)cc4Cl)nn3)c(OC)c2)c(OC)c1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XSPWBBNGPRKLHW-XBXARRHUSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)cc4F)nn3)c(OC)c2)c(OC)c1 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DJFQNSLJFZZKLH-CSKARUKUSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccccc4Cl)nn3)c(OC)c2)c(OC)c1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZKNOCYYXWLVXQF-XBXARRHUSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3cn(-c4ccc(F)cc4Cl)nn3)c2)c(OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SFJIFPSOFRFCOJ-XBXARRHUSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3cn(-c4ccc(F)cc4F)nn3)c2)c(OC)c1 chembl_34 4.5 4.5 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PTEFDTFCVOJPIL-CSKARUKUSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3cn(-c4ccccc4Cl)nn3)c2)c(OC)c1 chembl_34 5.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LOKKWZASVFDPKI-YCRREMRBSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)cc4F)nn3)c(OCc3cn(-c4ccc(F)cc4F)nn3)c2)c(OC)c1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QJVGGQZNSAUSHJ-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(F)cc5Cl)nn4)c(OC)c3)oc2c1 chembl_34 4.0 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HIKRYLMNSRQRGP-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccccc5Cl)nn4)c(OC)c3)oc2c1 chembl_34 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RRXTZVIFNRCJNV-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(Cl)cc5)nn4)c(OCc4cn(-c5ccc(Cl)cc5)nn4)c3)oc2c1 chembl_34 5.0 5.0 [] [] [] gram-positive +QOPMUTSXARYMQW-XBXARRHUSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c(OC)c2)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UPOZSUJOQQVLKQ-XBXARRHUSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c2)c(OC)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UGQFNINAERKBSQ-ONNFQVAWSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OCc3cn(-c4ccc(Cl)cc4)nn3)c2)c(OC)c1 chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NHSDKERBUQXMRS-YCRREMRBSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c(OCc3cn(-c4ccc(F)c(Cl)c4)nn3)c2)c(OC)c1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +TVVONPRCYVDYLL-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(Cl)cc5)nn4)c(OC)c3)oc2c1 chembl_34 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QXUMJAZAEVKQCZ-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(F)cc5F)nn4)c(OCc4cn(-c5ccc(F)cc5F)nn4)c3)oc2c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +CBMOLHDCZQQRHQ-QLKAYGNNSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Cl)cc4)nn3)c(OCc3cn(-c4ccc(Cl)cc4)nn3)c2)c(OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FTMMOSIMCBDZHS-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(F)c(Cl)c5)nn4)c(OCc4cn(-c5ccc(F)c(Cl)c5)nn4)c3)oc2c1 chembl_34 4.0 4.0 [] [] [] fungi +GOYJBRKAOVFUOG-YCRREMRBSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(F)cc4Cl)nn3)c(OCc3cn(-c4ccc(F)cc4Cl)nn3)c2)c(OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KGCUHCVNHXDKJY-ONNFQVAWSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3cn(-c4ccc(Cl)cc4)nn3)c(OC)c2)c(OC)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FLGPZPVGEXACPX-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(F)c(Cl)c5)nn4)c(OC)c3)oc2c1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RWTZFXOWFQVBBG-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccc(F)cc5Cl)nn4)c(OCc4cn(-c5ccc(F)cc5Cl)nn4)c3)oc2c1 chembl_34 5.0 [] [] [] fungi +QPYKNAIFBDSEFE-UHFFFAOYSA-N COc1cc(OC)c2c(=O)cc(-c3ccc(OCc4cn(-c5ccccc5Cl)nn4)c(OCc4cn(-c5ccccc5Cl)nn4)c3)oc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +IBQJQOQASIWLJP-DUQUATNLSA-N COC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 3.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +IFJKVVMALMSWRF-DJJNWHCKSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 2.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +VEJOTANFFDRSJU-UHFFFAOYSA-N C=CCN(C)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(C)CC=C)ccc1-2 chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QPWZDDGVRCYYPZ-UHFFFAOYSA-N C=CCN(C)CCCOc1ccc2c(c1)C(=O)c1cc(OCCCN(C)CC=C)ccc1-2 chembl_34 4.0 4.0 [] [] [] gram-positive +MIMZYKCSWZYEBF-UHFFFAOYSA-N C=CCN(C)CCCCCCCCOc1ccc2c(c1)C(=O)c1cc(OCCCCCCCCN(C)CC=C)ccc1-2 chembl_34 5.0 4.0 [] [] [] gram-positive +WECMFRPBWSBCEU-UHFFFAOYSA-N O=C1c2cc(OCCN3CCCCC3)ccc2-c2ccc(OCCN3CCCCC3)cc21 chembl_34 4.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +OHEIWFHEASNQGT-UHFFFAOYSA-N O=C1c2cc(OCCCN3CCCCC3)ccc2-c2ccc(OCCCN3CCCCC3)cc21 chembl_34 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +NSTONXYMMUEOHU-UHFFFAOYSA-N O=C1c2cc(OCCCCCCCCN3CCCCC3)ccc2-c2ccc(OCCCCCCCCN3CCCCC3)cc21 chembl_34 5.0 4.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +DJHQZUKTIAMWBS-UHFFFAOYSA-N C=CCOc1ccc2c(c1)C(=O)c1cc(OCCCN(C)CC=C)ccc1-2 chembl_34 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GWDSBQKAJRWYGZ-UHFFFAOYSA-N CCCCCCNCCCCCCCCCCC(=O)OC chembl_34 5.0 5.0 [] [] ['Fatty acids'] fungi +SWMXHLBRPYYJSO-UHFFFAOYSA-N CCCCCCN(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC chembl_34 4.5 [] [] ['Fatty acids'] gram-positive +BTYUHAJGDYKYCR-UHFFFAOYSA-N CCCCCCCCN(CCCCCCCC)CCCCCCCCCCC(=O)OC chembl_34 5.0 [] [] ['Fatty acids'] gram-positive +APHFUKNHBHBGDL-UHFFFAOYSA-N COC(=O)CCCCCCCCCCN(C1CCCCC1)C1CCCCC1 chembl_34 5.0 [] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +XDWKHIOMKYEYIZ-UHFFFAOYSA-M CCCCCC[N+](C)(C)CCCCCCCCCCC(=O)OC.[Cl-] chembl_34 5.0 5.0 5.0 fungi +XWOKRPGVXYJDBI-UHFFFAOYSA-M CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)OC.[Cl-] chembl_34 5.0 5.0 5.0 fungi +ZZGPAQYBBJEQQT-UHFFFAOYSA-M CCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC.[Cl-] chembl_34 5.0 5.0 fungi +PXGIYZMLSGLTDJ-UHFFFAOYSA-M CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCCCCC(=O)OC.[Cl-] chembl_34 5.0 5.0 5.0 fungi +ZQNGBWZBSIFRTQ-UHFFFAOYSA-M COC(=O)CCCCCCCCCC[N+](C)(C1CCCCC1)C1CCCCC1.[Cl-] chembl_34 5.0 5.0 fungi +DYEFUKCXAQOFHX-UHFFFAOYSA-N O=c1c2ccccc2[se]n1-c1ccccc1 chembl_34, coadd_03_01-02-2020 6.0 4.0 5.5 5.0 [] [] [] gram-positive +FUJNNDCZKGYIQM-ORSJEUTRSA-N CCCCCCP(=O)(F)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 [] [] [] acid-fast +QTSMUCCUYQKHBB-KMCZWAEOSA-N CCCCC(CC)CNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCC(CC)CCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BVWGFCMVZSSSPH-XPMTUQOHSA-N CCCCCCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids', 'Fatty acids'] acid-fast +OSUPXEYCVMKINH-QACPWNKNSA-N CCCCCCCCNC[C@H]1O[C@H](O[C@H]2O[C@H](CNCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OOQDVXYQMJEXGK-QACPWNKNSA-N CCCCCCCCS(=O)(=O)NC[C@H]1O[C@H](O[C@H]2O[C@H](CNS(=O)(=O)CCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Fatty acids'] acid-fast +WQPXQYDGSNTXDU-UHFFFAOYSA-N CN1CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NRBJWZSFNGZBFQ-UHFFFAOYSA-N CC(O)C(=O)O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 8.0 [] [] ['Alkaloids'] gram-negative +FINNNLBIZLVZCQ-QWTVHKFVSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +QVHGIUQGGQQDBS-YMFHRCEFSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3 chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +QLSUXTCZOZDHKO-AYGDDODCSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +BYWFQQNFDABJID-WVRIUMHUSA-N CC(=O)O[C@H]1CC[C@]2(C)C3=C([C@H](O)C[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC3 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +DIXZQXARJMRUPX-YIRQFRRGSA-N CC(=O)O[C@H]1CC[C@]2(C)C3=C([C@H](O)C[C@H]2C1(C)C)[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC3 chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +CJPRYGHXZADIKU-AYBHNRCBSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +UBGHTOOEMRLEGM-MJLYOBLKSA-N CO[C@@H]1C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)CC[C@H]([C@H](C)[C@H](C/C=C(\C)C(=O)O)OC(C)=O)[C@@]1(C)CC2 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +GXKWNYCHKLAQPO-KGGJRMPESA-N CO[C@@H]1C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@H](C)[C@H](C/C=C(\C)C(=O)O)OC(C)=O)[C@@]1(C)CC2 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +DOGNEMJACWRRLK-DCLLEOEPSA-N CO[C@@H]1C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC2 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +RXLRLJSRXDHQCH-AERNORENSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +FFHZCNIREJAVOS-CRTLAZRUSA-N CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC3 chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +LKKZTONQXUTYEZ-ZYDUTVPZSA-N CO[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)C2=C1[C@]1(C)CC[C@H]([C@H](C)[C@H](C/C=C(\C)C(=O)O)OC(C)=O)[C@@]1(C)CC2 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +SNZQBBATMLGADX-VVUVUVSISA-N C/C(=C\CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(=O)O chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +OCLVBEOPEKEKNM-CAXIOAJTSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +OCLVBEOPEKEKNM-YMFHRCEFSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +FRRMMEJOPQSLSE-HRGDRPPLSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +VSRZJNFHQRJLPJ-POHAHGRESA-N O=C1NC(=S)S/C1=C\c1cc2ccccc2n2nnnc12 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DAPGIOWNJAIUIF-POHAHGRESA-N Cc1cccc2cc(/C=C3\SC(=S)NC3=O)c3nnnn3c12 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OXEHXZWHLTYECR-WDZFZDKYSA-N Cc1ccc2cc(/C=C3\SC(=S)NC3=O)c3nnnn3c2c1 chembl_34 4.0 4.0 4.0 5.5 [] [] ['Alkaloids'] acid-fast +FHGHIYXUWYKDMD-WDZFZDKYSA-N Cc1cccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c3nnnn3c12 chembl_34 4.0 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +JNEBPZQTLJODNR-SDQBBNPISA-N Cc1ccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c3nnnn3c2c1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] acid-fast +UOUILVRXRWHGLU-SDQBBNPISA-N Cc1ccc2c(c1)cc(/C=C1\SC(=S)N(CC(=O)O)C1=O)c1nnnn12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +DAJDTXAZYBXPRG-XGICHPGQSA-N COc1ccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c3nnnn3c2c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +CSDSAVSCIJMZCY-WQLSENKSSA-N O=C(O)CCN1C(=O)/C(=C/c2cc3ccccc3n3nnnc23)SC1=S chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +YTDSMTNGKCEWRS-WQLSENKSSA-N Cc1cccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c3nnnn3c12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +KUYVOAHYRNGSQH-JYRVWZFOSA-N Cc1ccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c3nnnn3c2c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +GWWYWOXBDVONRE-JYRVWZFOSA-N Cc1ccc2c(c1)cc(/C=C1\SC(=S)N(CCC(=O)O)C1=O)c1nnnn12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +INAZRISKYBRUFJ-WDZFZDKYSA-N Cc1ccc2c(c1)cc(/C=C1\SC(=S)NC1=O)c1nnnn12 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +KBOXANBXLVHPNC-WZUFQYTHSA-N COc1ccc2cc(/C=C3\SC(=S)NC3=O)c3nnnn3c2c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KUANBQVLNGCIAP-WDZFZDKYSA-N COc1ccc2c(c1)cc(/C=C1\SC(=S)NC1=O)c1nnnn12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NVEBZQYMAOURKY-WDZFZDKYSA-N O=C(O)CN1C(=O)/C(=C/c2cc3ccccc3n3nnnc23)SC1=S chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ICWLIYNAYWQFHP-SDQBBNPISA-N COc1ccc2c(c1)cc(/C=C1\SC(=S)N(CC(=O)O)C1=O)c1nnnn12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +XANAHYCIDRRKEW-QPEQYQDCSA-N COc1ccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c3nnnn3c2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IFRXWWWADAOYPU-JYRVWZFOSA-N COc1ccc2c(c1)cc(/C=C1\SC(=S)N(CCC(=O)O)C1=O)c1nnnn12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NCDCYLBTCVOTOW-UHFFFAOYSA-N COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2[n+]1[O-] chembl_34 7.0 acid-fast +WJNCHWOOYDWDJT-UHFFFAOYSA-N Cc1cc(C)n(C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)n1 chembl_34, spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DAIXZFZYZFKKDV-UHFFFAOYSA-N Cc1nn(C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)c(C)c1Cl chembl_34, spark 5.0 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ICGJETDOFKKRRW-UHFFFAOYSA-N CC1=NN(C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)C(=O)C1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YGHOVWZDTORZAC-UHFFFAOYSA-N Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N1NC(=O)CC1=O chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FDFAALLGGSLFDK-UHFFFAOYSA-N Nc1c(-c2ccc(Cl)cc2)n[nH]c1-c1nnco1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JLNIEKFJMUEVSJ-UHFFFAOYSA-N Nc1c(-c2ccc(Cl)cc2)n[nH]c1-c1nncs1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BMXUUTSGADWUJG-UHFFFAOYSA-N Cc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1N chembl_34, spark 5.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XTEVYMZZCHYNKR-KEBDBYFISA-N Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccccc1 chembl_34, spark 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +KDIFYKOSQMGYBQ-ZVBGSRNCSA-N Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccc(F)cc1 chembl_34, spark 5.0 5.0 4.0 [] [] [] gram-positive +SCJNRKXPSHLDGN-ZVBGSRNCSA-N Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccc(Cl)cc1 chembl_34, spark 5.0 5.0 4.0 [] [] [] gram-positive +UDLHJVARSXNYBN-UFFVCSGVSA-N COc1ccc(/C=N/NC(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)cc1 chembl_34, spark 4.5 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CVCDGVMGVIDTJX-UHFFFAOYSA-N Cc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)[nH]1 chembl_34, spark 4.0 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GXNTUHDQTGTRGN-UHFFFAOYSA-N Cc1nc(Cl)c2[nH]nc(-c3ccc(Cl)cc3)c2n1 chembl_34, spark 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NVXRWBCOFXMDOK-UHFFFAOYSA-N Cc1nc(C2=CCOCC2)c2[nH]nc(-c3ccc(Cl)cc3)c2n1 chembl_34, spark 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +KQJWUCNMQONWAJ-UHFFFAOYSA-N Cc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c2nnnn12 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SKEAHIZCOXNRKL-UHFFFAOYSA-N CCOC(=O)COc1nc(C)nc2c(-c3ccc(Cl)cc3)n[nH]c12 chembl_34, spark 5.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YMCMBGFCFVRPDD-UHFFFAOYSA-N Nn1c(=S)[nH]c2c(-c3ccc(Cl)cc3)n[nH]c2c1=O chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WXQWYOQAJCTPDJ-UHFFFAOYSA-N NC(=S)NNC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N chembl_34, spark 4.5 4.75 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +SKHYOMKDQQTSSC-UHFFFAOYSA-N Cc1csc(NNC(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)n1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VUQODUZNLJPZFZ-UHFFFAOYSA-N Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)NNc1nc(-c2ccccc2)cs1 chembl_34, spark 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YPFQISHSXCFZMU-UHFFFAOYSA-N Cc1cc2nc(N)[nH]c2cc1C chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +RLLMBZYIJXQOEK-UHFFFAOYSA-N CCSC(=O)N1CCc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QATYFJYGFLINLA-UHFFFAOYSA-N CCCCCc1ccc(C2=NCCO2)cc1 chembl_34 5.0 [] [] [] gram-negative +YEOMXGBDCPVDFX-UHFFFAOYSA-N CCCCc1ccc(C(=O)NCCCc2c[nH]c3ccccc23)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +SIUHJQYBXBCALK-UHFFFAOYSA-N CCCCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZCOCHUAGSBNGCP-CLTKARDFSA-N O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NHHAQDIOXLTKKK-UHFFFAOYSA-N Oc1ccc2ccccc2c1C(c1ccc(Br)s1)N1CCCCC1 chembl_34, spark 5.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IJAAXLHGCSQONN-UHFFFAOYSA-N CN(C)C(c1cccs1)c1c(O)ccc2ccccc12 chembl_34, spark 5.0 3.5 [] [] [] gram-positive +WCLXGAHPMNGAMR-UHFFFAOYSA-N CN1CCN(C(c2cccs2)c2c(O)ccc3ccccc23)CC1 chembl_34, spark 4.0 3.0 [] [] [] gram-positive +CUBCLFFAHGDDBU-UHFFFAOYSA-N Oc1ccc2ccccc2c1C(c1cccs1)N1CCCC1 chembl_34, spark 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WNUGMTOWTQIAIH-UHFFFAOYSA-N Oc1ccc2ccccc2c1C(c1cccs1)N1CCOCC1 chembl_34, spark 4.0 3.0 [] [] [] gram-positive +AQJMJBANIMUGDQ-UHFFFAOYSA-N COc1ccc2ccc(O)c(C(c3cccs3)N3CCC(C)CC3)c2c1 chembl_34, spark 5.0 3.0 [] [] [] gram-positive +FQPBANSKJZAGEX-UHFFFAOYSA-N COc1ccc2ccc(O)c(C(c3cccs3)N3CCCCC3)c2c1 chembl_34, spark 5.0 3.0 [] [] [] gram-positive +AJWQLWVAXUCYKI-UHFFFAOYSA-N Oc1ccc2cc(Br)ccc2c1C(c1cccs1)N1CCCCC1 chembl_34, spark 5.0 3.0 [] [] [] gram-positive +NPRUOOQZMHBMOT-UHFFFAOYSA-N CC1CCN(C(c2cccs2)c2c(O)ccc3ccccc23)CC1 chembl_34, spark 5.0 3.0 [] [] [] gram-positive +BSMWPQRBSSDOCB-UHFFFAOYSA-N Oc1ccc2ccccc2c1C(c1cccs1)N1CCCCC1 chembl_34, spark 5.0 3.0 [] [] [] gram-positive +RJMSVDFLOXQKOO-UHFFFAOYSA-N Oc1ccc2ccccc2c1C(c1ccccc1)N1CCCCC1 chembl_34, spark 5.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OVJZZKDSXOTGGH-UHFFFAOYSA-N Oc1ccc2ccccc2c1C(c1ccc(F)cc1)N1CCCCC1 chembl_34, spark 5.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CZHIFCDMEPDAPO-UHFFFAOYSA-N Cc1cc(C)cc(C(c2c(O)ccc3ccccc23)N2CCCCC2)c1 chembl_34, spark 5.0 3.0 [] [] [] gram-positive +RXMWDXZGMFSXOX-UHFFFAOYSA-N Oc1ccc2cc(Br)ccc2c1C(c1cccc(Cl)c1)N1CCCCC1 chembl_34, spark 5.0 3.0 [] [] [] gram-positive +BDHAAHQZFHCWNY-UHFFFAOYSA-N COc1ccc2ccc(O)c(C(c3ccccc3)N3CCC(C)CC3)c2c1 chembl_34, spark 5.0 3.0 [] [] ['Alkaloids'] gram-positive +QHCLRZWPMAADEB-UHFFFAOYSA-N Oc1ccc2ccccc2c1C(c1cccs1)N1CCN(c2ccccc2)CC1 chembl_34, spark 4.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KCOFMSWKUXIXJA-UHFFFAOYSA-N CC1CCN(C(c2ccc(Br)s2)c2c(O)ccc3ccccc23)CC1 chembl_34, spark 5.0 3.0 [] [] ['Alkaloids'] gram-positive +RDCAZFQPXOYKIB-UHFFFAOYSA-N Oc1ccc2ccccc2c1C(c1cccs1)n1nnc2ccccc21 chembl_34, spark 5.0 3.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YBCATHWEKLFPIP-UHFFFAOYSA-N O=C(COc1ccc(Cl)cc1Cl)NN1C(c2ccccc2)=C(c2ccccc2)OC12C(=O)Nc1ccccc12 chembl_34 5.0 4.5 5.0 [] [] [] fungi +WIXLKCRVYQBZQI-UHFFFAOYSA-N O=C(COc1ccccc1)NN1C(c2ccccc2)=C(c2ccccc2)OC12C(=O)Nc1ccccc12 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +FBIHBBPMDKBRBN-UHFFFAOYSA-N O=C(NN1C(c2ccccc2)=C(c2ccccc2)OC12C(=O)Nc1ccccc12)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +NDTVHDHUVFRGIH-UHFFFAOYSA-N COc1ccc(C(=O)NN2C(c3ccccc3)=C(c3ccccc3)OC23C(=O)Nc2ccccc23)cc1 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +MSEPKHUEBUDJRR-UHFFFAOYSA-N O=C(NN1C(c2ccccc2)=C(c2ccccc2)OC12C(=O)Nc1ccccc12)c1ccc(Cl)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FIYPIAMZNXXBCF-UHFFFAOYSA-N O=C(NN1C(c2ccccc2)=C(c2ccccc2)OC12C(=O)Nc1ccccc12)c1ccccc1O chembl_34 4.0 4.5 5.0 [] [] [] fungi +ZGFFPCQAWHTKDD-UHFFFAOYSA-N Cc1ccccc1OCC(=O)NN1C(c2ccccc2)=C(c2ccccc2)OC12C(=O)Nc1ccccc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +DKXSBAAACCWGFY-UHFFFAOYSA-N Cc1cccc(OCC(=O)NN2C(c3ccccc3)=C(c3ccccc3)OC23C(=O)Nc2ccccc23)c1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +IOHSVRDQHJQUOK-UHFFFAOYSA-N Cc1ccc(OCC(=O)NN2C(c3ccccc3)=C(c3ccccc3)OC23C(=O)Nc2ccccc23)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] fungi +PHFJHFAIXWAQEQ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCn1cc(COc2c(Cl)cccc2Cl)nn1 chembl_34 5.0 gram-positive +VHIFPCJHEYFFEJ-UHFFFAOYSA-N Nc1nccnc1C(=O)NN1C(=O)CSC1c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +FQNAAADKPAQDLF-MRXNPFEDSA-N CCOc1cc([C@H]2SCC(=O)N2NC(=O)c2nccnc2N)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PMIWHMHYPLEWHY-MRXNPFEDSA-N COc1ccc([C@H]2SCC(=O)N2NC(=O)c2nccnc2N)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VKYJDNOZSHCKJM-OAHLLOKOSA-N Cc1cnc(C(=O)NN2C(=O)CS[C@@H]2c2cccc([N+](=O)[O-])c2)cn1 chembl_34 5.0 acid-fast +TTWWTEHVWDUQSV-OAHLLOKOSA-N Cc1cnc(C(=O)NN2C(=O)CS[C@@H]2c2ccc([N+](=O)[O-])cc2)cn1 chembl_34 5.0 acid-fast +RYYCPQUVQXMMHG-KRWDZBQOSA-N CCOc1cc([C@@H]2SCC(=O)N2NC(=O)c2cnc(C)cn2)ccc1O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XGEAAIBHWOLFHD-INIZCTEOSA-N COc1cc([C@@H]2SCC(=O)N2NC(=O)c2cnc(C)cn2)ccc1O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QQYJKDCDNWWFCE-KRWDZBQOSA-N Cc1cnc(C(=O)NN2C(=O)CS[C@H]2c2ccc(N(C)C)cc2)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CZAIOTMABDAIEL-CQSZACIVSA-N O=C(NN1C(=O)CS[C@@H]1c1ccc(Cl)cc1)c1cnccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RAZGQUHKSZCKCS-CQSZACIVSA-N O=C(NN1C(=O)CS[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cnccn1 chembl_34 5.0 acid-fast +SRICOHRDRMZREQ-MRXNPFEDSA-N O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +FZGJMHRVDWQTDA-CQSZACIVSA-N O=c1cnc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BTQJEVMFJCHDGR-QGZVFWFLSA-N O=c1ccc2cccc3c2n1C[C@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RELGPBSDPJBPPK-GOSISDBHSA-N Cc1ccc2ccc(=O)n3c2c1[C@H](CN1CCC(NCc2cc4c(nn2)OCCO4)CC1)C3 chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +XAWPVSXUFJXSPO-GOSISDBHSA-N N#Cc1ccc2ccc(=O)n3c2c1[C@H](CN1CCC(NCc2cc4c(nn2)OCCO4)CC1)C3 chembl_34 6.5 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AJAMORDXVMBHGB-QGZVFWFLSA-N COc1ccc2ccc(=O)n3c2c1[C@H](CN1CCC(NCc2cc4c(nn2)OCCO4)CC1)C3 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ZVAQPAPEXYSKLD-MRXNPFEDSA-N Cc1cc(F)c2c3c1ccc(=O)n3C[C@H]2CN1CCC(NCc2cc3c(nn2)OCCO3)CC1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +SRICOHRDRMZREQ-INIZCTEOSA-N O=c1ccc2ccc(F)c3c2n1C[C@@H]3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +UDJLXNIPYGOFHQ-AAFJCEBUSA-N O=C1CC(NCc2cc3c(nn2)OCCO3)CCN1C[C@@H]1Cn2c(=O)ccc3ccc(F)c1c32 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UOONHWZFIJMGSN-UHUGOGIASA-N O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCCC(CNCc2cc3c(nn2)OCCO3)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +NQSSUVWWRFMHIE-INIZCTEOSA-N O=C(CS)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WKYGDMSOKGXAAY-UHFFFAOYSA-N O=C(O)c1c(O)c(F)c(F)c(F)c1F chembl_34 6.0 [] [] [] acid-fast +OULDSJUFYGMOJG-UHFFFAOYSA-N O=C(O)c1cc(F)c(F)c(F)c1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GWOOBUWKTOCYKY-UHFFFAOYSA-N O=C(O)c1ccc(F)c(F)c1O chembl_34 6.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +LQPQOESULBOBBB-UHFFFAOYSA-N O=C(O)c1cc(F)c(F)cc1O chembl_34 6.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +QEESUAGQYJHVLL-JXMROGBWSA-N Cc1c(C(=O)/C=C/c2ccccc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] chembl_34 6.0 acid-fast +MIQZCKLONRYGEV-UHFFFAOYSA-N O=C(c1ccco1)c1c(C(F)(F)F)[n+]([O-])c2cc(Cl)c(N3CCOCC3)cc2[n+]1[O-] chembl_34 6.0 acid-fast +UPXGUDNIUWUKCZ-UHFFFAOYSA-N CC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(F)c(N3CCCCC3)cc2[n+]1[O-] chembl_34 7.0 acid-fast +MRNOBVLLALVAIC-UHFFFAOYSA-N CC(=O)c1c(C(F)(F)F)nc2cc(F)c(N3CCSCC3)cc2[n+]1[O-] chembl_34 6.0 acid-fast +QTWGFCPXTHDILL-IBGZPJMESA-N COc1c(C)n(OC)c2c(c1=O)[C@@H](CCCCCc1ccccc1)CCC2 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +TWZYCBPLFFITRZ-INIZCTEOSA-N CCCCCCCC[C@H]1CCCc2c1c(=O)c(OC)c(C)n2OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +QQZOGIKRDRFDSY-CQSZACIVSA-N CCCCCCCC[C@@H]1CCCc2[nH]cc(OC)c(=O)c21 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SJWGGIJOUKBIPF-AWEZNQCLSA-N CCCCCCCC[C@H]1CCC(=O)c2[nH]c(C)c(OC)c(=O)c21 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HFYVJDDISIDMQP-JKSUJKDBSA-N CCCCCCCC[C@H]1CC[C@@H](OC)c2[nH]c(C)c(OC)c(=O)c21 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZIBCTGLJAQYMCY-OAHLLOKOSA-N CCCCCCCC[C@@H]1CCCc2c1c(=O)c(OC)c(CO)n2OC chembl_34 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IJGDGRMCHJUXEN-UHFFFAOYSA-N CCCCCCCCc1ccc(OC)c2[nH]c(C)c(OC)c(=O)c12 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HDTZPKLRJBGXSO-RBUKOAKNSA-N COc1c(C)[nH]c2c(c1=O)[C@@H](CCCCCc1ccccc1)CC[C@H]2OC chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DDWNKXWEQSXNNX-CQSZACIVSA-N CCCCCCCC[C@@H]1CCCc2[nH]c(CO)c(OC)c(=O)c21 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CWYBYEMWRGFCLL-LSDHHAIUSA-N CCCCCCCC[C@H]1CC[C@@H](O)c2[nH]c(C)c(OC)c(=O)c21 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XDBOXJBUCNNICT-HUUCEWRRSA-N CO[C@]1(C)c2[nH]c3ccccc3c2C(=O)C(=O)[C@@]1(C)O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQPPGARCOVUTEP-UHFFFAOYSA-N Cc1c(O)cc2c([nH]c3ccccc32)c1C chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RXWNSPMKONYUEC-UHFFFAOYSA-N Cc1c(O)c(-c2c(O)c(C)c(C)c3[nH]c4ccccc4c23)c2c([nH]c3ccccc32)c1C chembl_34 5.0 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YNNSSUSFVRHCMH-WKULSOCRSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)CC1CN chembl_34, spark 4.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +CTQJARMDYBRPST-JEPNHJGPSA-N CC1(CN)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C/C1=N\OCc1ccccc1 chembl_34, spark 5.0 4.5 5.0 [] [] ['Alkaloids'] gram-positive +RJFNYVOTFDNNOU-PKCARXMOSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@H]1CN chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +XDQPUUXYKWEVIZ-ZMOBYHMNSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@H]1CN chembl_34, spark 4.5 4.5 [] [] ['Alkaloids'] gram-positive +RNSLZSVAGMFFMY-PELXQUCJSA-N NC[C@H]1/C(=N/OCc2ccccc2)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1nc(N)c(F)cc1F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RJFNYVOTFDNNOU-NSCUCBQXSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@@H]1CN chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +XDQPUUXYKWEVIZ-CSBVJMGMSA-N CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)[C@@H]1CN chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RNSLZSVAGMFFMY-CEQVMOKUSA-N NC[C@@H]1/C(=N/OCc2ccccc2)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1nc(N)c(F)cc1F chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +JKGYQUZLRZOOEJ-CCVNUDIWSA-N CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)CC1N chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +QBRRGDXJCLRSMA-QXUDOOCXSA-N Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC/C(=N\OCc5ccccc5)C(N)C4)nc32)c(F)cc1F chembl_34, spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +VJEYQEJWHRPRMX-UVHMKAGCSA-N CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)CC1O chembl_34, spark 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +QFJCKJFKUIZTMQ-HNSNBQBZSA-N Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC/C(=N\OCc5ccccc5)C(O)C4)nc32)c(F)cc1F chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +OHBIMLAOASDJEH-IPPBACCNSA-N CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2Cl)CC1CN chembl_34, spark 4.0 6.0 5.0 [] [] ['Alkaloids'] gram-negative +DJVXCTBPYJUVRW-IPPBACCNSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2Cl)CC1N chembl_34, spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ZAQBQKWYFKGYFY-CCVNUDIWSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)CC1CN chembl_34, spark 4.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +LIEWBYMZVZMKGK-QXUDOOCXSA-N NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(N)c(F)cc2F)C/C1=N\OCc1ccccc1 chembl_34, spark 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LIWIJSPTYXSICR-UHFFFAOYSA-N Cc1cc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(C)n1-c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DLIADXDKBMRRKO-UHFFFAOYSA-N Cc1cc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(C)n1-c1ccccc1F chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +YNOUKGFTOPZUGJ-UHFFFAOYSA-N Cc1cc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)c(C)n1-c1ccc(C(C)C)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] acid-fast +PXMLDZAIFHNNKD-UHFFFAOYSA-N Cc1cccc(-n2c(C)cc(CN3CCN(C4C5CC6CC(C5)CC4C6)CC3)c2C)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SKHBZHRFTKYNFC-UHFFFAOYSA-N Cc1cc(CN2CCN(c3ccccc3)CC2)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FPGWBJSOQBSDOU-HVUWCZLESA-N Cc1cc(CN2CCN(C3C[C@@H]4CC[C@H]3C4)CC2)c(C)n1-c1ccc(Cl)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UOLLOEZCIUMEJL-UHFFFAOYSA-N Cc1cc(CN2CCN(C3CCCCC3)CC2)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +AMQWNDYHJZNKRI-UHFFFAOYSA-N Cc1cc(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)n1-c1ccc(Cl)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ICNPUTIGHQWOOJ-UHFFFAOYSA-N Cc1c(CN2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SOYGDOBZKBFEBW-UHFFFAOYSA-N Cc1c(CN2CCN(C3CC4CCC3C4)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WETVJNKSAZGHAR-UHFFFAOYSA-N Cc1cc(CNCCc2ccccc2)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +LPLUTGPMNSANQX-UHFFFAOYSA-N Cc1cc(CNCc2ccccc2)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] acid-fast +OVDLRJDGBHKCCQ-UHFFFAOYSA-N Cc1cc(CNC2CCCCC2)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VTLQWWSMIYMOCU-UHFFFAOYSA-N Cc1cc(CNC2C3CC4CC(C3)CC2C4)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.0 5.5 [] [] [] acid-fast +JAPXVPACRBOHFM-UHFFFAOYSA-N Cc1ccc(CNCc2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +NWQWVLULFXKFBW-UHFFFAOYSA-N Cc1cc(CNCc2ccc(Cl)cc2)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +MLJXHUVATAMVMW-UHFFFAOYSA-N Cc1cc(CNCc2ccc(F)cc2)c(C)n1-c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GIODCIWWLQJTRC-UHFFFAOYSA-N Cc1cc(CNCc2ccccc2)c(C)n1-c1ccc(F)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +MGKDUJXOUBAAKA-UHFFFAOYSA-N Cc1c(CNCc2ccccc2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] gram-positive +PPJIJKMPDAIHDP-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KFVDHNPKLSWPEI-UHFFFAOYSA-N Cc1c(CN2CCN(c3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HKTPHLZUUBGEHN-UHFFFAOYSA-N Cc1c(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XAVBGAAREYCBGP-UHFFFAOYSA-N Oc1ccc(-c2ccc(CCc3ccccc3)cc2O)c(CCc2ccccc2)c1 chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VRPVDNGUOHHATB-UHFFFAOYSA-N Cc1cc(O)ccc1-c1ccc(CCc2ccccc2)cc1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LRRYQRCXCBURMZ-UHFFFAOYSA-N Cc1c(CN2CCN(c3ccccc3)CC2)c(CN2CCN(c3ccccc3)CC2)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WVUSIYMFDCHDGG-XKZIYDEJSA-N Cc1cc(/C=N\OCc2ccccc2)c(C)n1-c1ccc(F)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NNZLSJIKONHIRD-UHFFFAOYSA-N Cc1cc(CNOCc2ccccc2)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FZUNDUJDEBEWAC-UHFFFAOYSA-N Cc1cc(CNOCc2ccccc2)c(C)n1-c1ccc(F)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KSESIDBJTKSKOT-MFBMOROOSA-N CCCCCCCO[C@@H]1[C@@H](OCCCCCCC)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](OCCCCCCC)C[C@H]1N chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +USRFQSDTLDEDOX-XKRGPZPVSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCCCCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCCCCCCCCCc2ccc3ccccc3c2)[C@@H]1O chembl_34 6.0 [] [] [] gram-negative +XQQTWUQUWOYEOU-GCQDFEOYSA-N COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4ccc[nH]4)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccc[nH]1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LTTXCCAWQJUXMJ-GCQDFEOYSA-N COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4ccco4)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccco1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HZIHFWYPMCDKDV-HGSCSVBPSA-N COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4cc(OC)c(OC)c(OC)c4)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YSGACKVWWVOZIR-QLLMQNLQSA-N COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4ccc(OC)c(OC)c4)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LYUJOTXOWRRUGU-PVGWNORKSA-N COc1ccc(C(=O)/C=C/c2cc([C@@H]3COc4c(cc(/C=C/C(=O)c5ccc(OC)cc5OC)c5c4C=CC(C)(C)O5)C3)c(OC)cc2OC)c(OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IMNYSDRWSAUDTE-QXDHXCDMSA-N COc1ccc(C(=O)/C=C/c2cc([C@@H]3COc4c(cc(/C=C/C(=O)c5ccc(OC)cc5)c5c4C=CC(C)(C)O5)C3)c(OC)cc2OC)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PDTBJEJIRWTKBP-MZDIVIHTSA-N COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4ccccc4OC)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccccc1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XKVDJSVIHYSRLZ-VWYQNQRVSA-N COc1cc(OC)c([C@@H]2COc3c(cc(/C=C/C(=O)c4ccccc4)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QIMYYVOROHSUNQ-JCOOBLOPSA-N COc1cc(OC)c([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccc[nH]1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HGVJJJMPUNTCCN-JCOOBLOPSA-N COc1cc(OC)c([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccco1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ACJPADURWSSUJN-LBQODKDLSA-N COc1cc(OC)c([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QZSZEPYRVDQWIS-KXOMFBTKSA-N COc1cc(OC)c([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccc(OC)c(OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BXHIMAHAXKOGCJ-NDEHPHGNSA-N COc1ccc(C(=O)/C=C/c2cc([C@@H]3COc4c(ccc5c4C=CC(C)(C)O5)C3)c(OC)cc2OC)c(OC)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PLVXNASUOAXJAJ-UJVYDMDKSA-N COc1ccc(C(=O)/C=C/c2cc([C@@H]3COc4c(ccc5c4C=CC(C)(C)O5)C3)c(OC)cc2OC)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OOQWCKZXXRIXDT-NMXNWIABSA-N COc1cccc(C(=O)/C=C/c2cc([C@@H]3COc4c(ccc5c4C=CC(C)(C)O5)C3)c(OC)cc2OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KRMBQIZQHHGKTI-XDQZKXAQSA-N COc1cc(OC)c([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QJCWZURTLJLQQC-OSICKASQSA-N COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4ccc[nH]4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MJOXAOJVUSWTLG-YYVWFHOOSA-N COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4ccccc4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RIJGPBOAIFCTFM-FLSMSTFGSA-N COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4ccccc4OC)c4c3C=CC(C)(C)O4)C2)c(OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LSKKYOVHEDMGBD-SRLUVNLFSA-N COc1cccc(C(=O)/C=C/c2cc3c(c4c2OC(C)(C)C=C4)OC[C@@H](c2ccc(OC)cc2OC)C3)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PCLQZOMIFDJOCM-OSICKASQSA-N COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4ccco4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QISHWMFNTPNIBQ-HDFUYHJRSA-N COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4cc(OC)c(OC)c(OC)c4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WIABFKIGVVUBRV-BVRWQAIYSA-N COc1ccc([C@@H]2COc3c(cc(/C=C/C(=O)c4ccc(OC)c(OC)c4)c4c3C=CC(C)(C)O4)C2)c(OC)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JELFNMMRFMRRNT-UHFFFAOYSA-N CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1.O=[N+]([O-])c1c(Cl)cc2c(no[n+]2[O-])c1O chembl_34 6.5 6.0 gram-positive +PKFBDBWHAFCXDU-UHFFFAOYSA-N CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1.O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O chembl_34 6.5 6.0 gram-positive +SNAKHFUTOUQYON-UHFFFAOYSA-N CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1.O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2no[n+]([O-])c2c1O chembl_34 7.0 6.0 gram-positive +XFFUPMJGYPTFNM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.O=[N+]([O-])c1c(Cl)cc2c(no[n+]2[O-])c1O chembl_34 5.0 5.0 gram-positive +JWZHZMHRMJWZEN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O chembl_34 6.0 6.5 gram-negative +AYUPDWDNUFUJPR-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2no[n+]([O-])c2c1O chembl_34 6.0 6.0 gram-positive +UGLWTZLFCRZZAT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=[N+]([O-])c1c(Cl)cc2c(no[n+]2[O-])c1O chembl_34 5.0 5.0 gram-positive +LDBOMKQQDARBCG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O chembl_34 5.0 5.5 gram-negative +BUVPVTWPRSHZSE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2no[n+]([O-])c2c1O chembl_34 5.0 5.0 gram-positive +JUMDLZVHFMNVTM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.O=[N+]([O-])c1c(Cl)cc2c(no[n+]2[O-])c1O chembl_34 6.0 5.5 gram-positive +OYRTUFNYNUYOHM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1O chembl_34 5.5 5.0 gram-positive +UDOQZNMMTUUNFC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2no[n+]([O-])c2c1O chembl_34 6.0 5.0 gram-positive +FPMYSAHUTMUDRI-VROXFSQNSA-N CN1CCN(/N=C\c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UJKOQXXQULEAKZ-XYFSSADUSA-N CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O/N=C1\c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +WKDQHORXLRXYAE-AQDGTZLWSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN[C@@H](Cc5ccccc5)C(=O)OCc5ccccc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34, spark 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KPXVKELDVRHEFN-IJOVWVTDSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN[C@@H](Cc5ccccc5)C(=O)OC(C)(C)C)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34, spark 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HGEDNRUNAPTVSI-XFNTXBJNSA-N CCOC(=O)[C@H](Cc1ccccc1)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 chembl_34, spark 7.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JEHASZUUQQPGSR-KYUGUHTISA-N COC(=O)[C@H](Cc1ccccc1)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 chembl_34, spark 7.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MFQOVXBHTYJXKG-QFYJYVTOSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN[C@@H](Cc5c[nH]c6ccccc56)C(=O)OCc5ccccc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34, spark 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HFCVDQUSCRWHKS-GGBXPXMASA-N CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 chembl_34, spark 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KZKZHOSBECOMOT-JUQFUFSBSA-N COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 chembl_34, spark 8.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RJJFMVDSCDHVLE-RZWXTGJYSA-N CCOC(=O)[C@H](Cc1ccc(O)cc1)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 chembl_34, spark 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WUXVGGYOHMVDSD-LQLCDBHXSA-N COC(=O)[C@H](Cc1ccc(O)cc1)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 chembl_34, spark 6.0 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZEULVOZPHFZGMW-NCZKMGPGSA-N COC(=O)[C@H](Cc1cnc[nH]1)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 chembl_34 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CZVBATHWUYRYKZ-RRYUVDNZSA-N CCOC(=O)[C@H](CCCCN)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CDFOOVDGMXIYAP-CWRFRANZSA-N CCOC(=O)[C@H](CCCNC(=N)N)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YXJAFRZWBMMRJX-UHFFFAOYSA-N CCCCCCCCCCn1cc(Cn2c(CC)nc3nc(C(F)(F)F)ccc3c2=O)nn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IYOJHBPSRIQMOI-UHFFFAOYSA-N CCCCCCCCn1cc(COc2nc(-c3ccccc3)nc3nc(C(F)(F)F)ccc23)nn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PLGWNLXBZUOGTF-YFKPBYRVSA-N CC(C)[C@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +VCJVXNGQHBBNDD-UHFFFAOYSA-N CC(=O)Nc1nc(NCC(=O)O)c2nc[nH]c2n1 chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +RVNAYMNIMHBNEU-UHFFFAOYSA-N COC(=O)CNc1nc(N)nc2[nH]cnc12.Cl.Cl chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +WGRRUAOAPUFISZ-VIFPVBQESA-N COC(=O)[C@H](CCSC)NC(=O)CNc1nc(NC(C)=O)nc2[nH]cnc12 chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +RROVZETWLSUNAP-RGMNGODLSA-N CSCC[C@H](NC(=O)CNc1nc(N)nc2[nH]cnc12)C(=O)O.O chembl_34 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +SZOFLBBXDGTGLP-YFKPBYRVSA-N Nc1nc(NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)c2nc[nH]c2n1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +JAHZPWIBSLYWNU-LBPRGKRZSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)CNc1ncnc2[nH]cnc12 chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +SKDLYOGKWNHHEO-RGMNGODLSA-N O.O=C(O)CC[C@H](NC(=O)CNc1ncnc2[nH]cnc12)C(=O)O chembl_34 6.0 [] [] [] acid-fast +YWWYCINZPSKWLZ-JTQLQIEISA-N CC(=O)Nc1nc(N2CCC[C@H]2C(=O)OC(C)(C)C)c2nc[nH]c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +KTGYMHPVNMDKTI-FJXQXJEOSA-N CSCC[C@H](NC(=O)CNc1ncnc2[nH]cnc12)C(=O)O.O chembl_34 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +SLOGQPODLGWYNY-QRPNPIFTSA-N CC(C)C[C@H](NC(=O)CNc1ncnc2[nH]cnc12)C(=O)O.O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +QFCPSMBZUVWRGH-QRPNPIFTSA-N CC(C)[C@H](NC(=O)CNc1ncnc2[nH]cnc12)C(=O)O.O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +FWUYOOKTUORPNT-MERQFXBCSA-N O.O=C(CNc1ncnc2[nH]cnc12)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +AVYYHPOKVAGGAS-JEDNCBNOSA-N C[C@H](NC(=O)CNc1ncnc2[nH]cnc12)C(=O)O.O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +NNEKLSKBNFBVKF-QMMMGPOBSA-N COC(=O)CC[C@H](NC(=O)CNc1ncnc2[nH]cnc12)C(=O)OC chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +AONOCQVZNRLYKK-QMMMGPOBSA-N COC(=O)[C@H](CCSC)NC(=O)CNc1ncnc2[nH]cnc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +SNBPQUVJQJXGBA-VIFPVBQESA-N COC(=O)[C@H](CC(C)C)NC(=O)CNc1ncnc2[nH]cnc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +PXTBBXFLZJWRJG-VIFPVBQESA-N COC(=O)[C@@H](NC(=O)CNc1ncnc2[nH]cnc12)C(C)C chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +MZWIJKZUTUSNKM-LURJTMIESA-N COC(=O)[C@H](C)NC(=O)CNc1ncnc2[nH]cnc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +CSNBKJCAFNFTJV-BYPYZUCNSA-N Nc1nc(NCC(=O)N[C@@H](CC(=O)O)C(=O)O)c2nc[nH]c2n1 chembl_34 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +WPBGRRLRQKULCE-FJXQXJEOSA-N CC(C)C[C@H](NC(=O)CNc1nc(N)nc2[nH]cnc12)C(=O)O.O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +YNVQVIRJBKSIRL-KLXURFKVSA-N CC(C)[C@H](NC(=O)CNc1nc(N)nc2[nH]cnc12)C(=O)O.O.O chembl_34 5.0 [] [] [] acid-fast +DYVWAESZDVGHSM-XRIOVQLTSA-N Nc1nc(NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2nc[nH]c2n1.O.O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +DWJPVFOVBLDIAT-WCCKRBBISA-N C[C@H](NC(=O)CNc1nc(N)nc2[nH]cnc12)C(=O)O.O chembl_34 5.0 [] [] [] acid-fast +XTXCOPZDNOJOML-VIFPVBQESA-N COC(=O)CC[C@H](NC(=O)CNc1nc(NC(C)=O)nc2[nH]cnc12)C(=O)OC chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +REKCIHPCXSKJGJ-QMMMGPOBSA-N COC(=O)C[C@H](NC(=O)CNc1nc(NC(C)=O)nc2[nH]cnc12)C(=O)OC chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +OUKPUTWZAVOOJB-JTQLQIEISA-N COC(=O)[C@H](CC(C)C)NC(=O)CNc1nc(NC(C)=O)nc2[nH]cnc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +UGJQNWSIRZWODE-JTQLQIEISA-N COC(=O)[C@@H](NC(=O)CNc1nc(NC(C)=O)nc2[nH]cnc12)C(C)C chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +HYKNJKCZWQVOLA-ZDUSSCGKSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)CNc1nc(NC(C)=O)nc2[nH]cnc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +CORICSJARIZVEU-RGMNGODLSA-N COC(=O)[C@H](C)NC(=O)CNc1nc(NC(C)=O)nc2[nH]cnc12.O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +OAMAZZRKJZQBMP-UHFFFAOYSA-N O=C(O)CCCCCNc1ncnc2[nH]cnc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +JDWUZDMRFMRTNW-UHFFFAOYSA-N O=C(O)CCCNc1ncnc2[nH]cnc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +ALBHTZMRHDQGAA-UHFFFAOYSA-N O=C(O)CCNc1[nH]cnc2ncnc1-2 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +QQDOCXUDXYMTRL-UHFFFAOYSA-N O=C(O)CNc1ncnc2[nH]cnc12 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +VXIIZOMXDGIZLY-YFKPBYRVSA-N Nc1nc(N2CCC[C@H]2C(=O)O)c2nc[nH]c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RUSLBQYIOIXGDW-VIFPVBQESA-N Nc1nc(N[C@@H](Cc2ccccc2)C(=O)O)c2nc[nH]c2n1 chembl_34 5.0 [] [] [] acid-fast +CVSYCAUTVOPVEA-VKHMYHEASA-N C[C@H](Nc1nc(N)nc2[nH]cnc12)C(=O)O chembl_34 5.0 [] [] [] acid-fast +VXUGGBKXRNSOPC-UHFFFAOYSA-N Nc1nc(NCC(=O)O)c2nc[nH]c2n1 chembl_34 5.0 [] [] [] acid-fast +WZJSVVIZIDLXGZ-NSHDSACASA-N CC(=O)Nc1nc(N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2nc[nH]c2n1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +SXFFUMMTCFQDSK-AWEZNQCLSA-N CC(=O)Nc1nc(N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c2nc[nH]c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +LKHVLGXQUADFHU-JTQLQIEISA-N CC(=O)Nc1nc(N[C@H](C(=O)OC(C)(C)C)C(C)C)c2nc[nH]c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +RZZANMLIETUCHJ-ZETCQYMHSA-N CC(=O)Nc1nc(N[C@@H](C)C(=O)OC(C)(C)C)c2nc[nH]c2n1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +XWICYONKRAKFAQ-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34, spark 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JXXRXUFWXVFVKZ-SQFISAMPSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1ccccc1[N+](=O)[O-] chembl_34 5.5 fungi +BGGMHWOXJHADTK-ICFOKQHNSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccccc1[N+](=O)[O-] chembl_34 5.0 fungi +QYGWNEOJPDHJKO-QKMSWXIDSA-N C/C(=N/N=C1\SCC(=O)N1Cc1ccccc1[N+](=O)[O-])c1cccs1 chembl_34 5.5 fungi +LFLRRFOSSYLXON-JLFVMOFQSA-N C/C(=N/N=C1\SCC(=O)N1Cc1ccccc1[N+](=O)[O-])c1ccccn1 chembl_34 5.0 fungi +HBVRNQCGVWMHLR-SQFISAMPSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1cccc([N+](=O)[O-])c1 chembl_34 6.0 fungi +VASJLDSTXFFTBO-ICFOKQHNSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1cccc([N+](=O)[O-])c1 chembl_34 5.0 fungi +SYBHMSWKRMSENX-UNEKJRSWSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc([N+](=O)[O-])c1)c1cccs1 chembl_34 5.0 fungi +BIWVYIZRIBQMKF-PRAGTUARSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc([N+](=O)[O-])c1)c1ccccn1 chembl_34 5.0 fungi +KGFCOUGWEGVUHZ-SSZFMOIBSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1ccccc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +WYKAVWNLWHLLFE-SDXDJHTJSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccccc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +TWSQVSUUXDMWJA-DZKKHAQYSA-N C/C(=N\N=C1/SCC(=O)N1Cc1ccccc1F)c1cccs1 chembl_34 5.5 [] [] [] fungi +IMSLUNLRQVCRMF-HYHUQASNSA-N C/C(=N\N=C1/SCC(=O)N1Cc1ccccc1F)c1ccccn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GRZKLSVEYVWUKH-SSZFMOIBSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1cccc(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +URZWYSWPEXSYEV-SDXDJHTJSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1cccc(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VSLKOULILZGKQA-DZKKHAQYSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc(F)c1)c1cccs1 chembl_34 6.0 [] [] [] fungi +BAIJOOZGDWTCCB-HYHUQASNSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc(F)c1)c1ccccn1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +VHTKVESDWOPNOS-SSZFMOIBSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1ccc(F)cc1 chembl_34 5.0 [] [] [] fungi +MZDLULUZGWGKBN-SDXDJHTJSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccc(F)cc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +ZORDFUJLDVBLAR-GVPHMVRHSA-N C/C(=N/N=C1\SCC(=O)N1Cc1ccc(F)cc1)c1cccs1 chembl_34 6.0 [] [] [] fungi +FJMVTUJZLGTIKX-HQNBIQMISA-N C/C(=N/N=C1\SCC(=O)N1Cc1ccc(F)cc1)c1ccccn1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +JKLWRQLXWWDLQQ-SSZFMOIBSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1ccccc1Cl chembl_34 5.0 [] [] [] fungi +WVQXVKBFPPUNQX-SDXDJHTJSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +ODIOEHIMFNTPFY-DZKKHAQYSA-N C/C(=N\N=C1/SCC(=O)N1Cc1ccccc1Cl)c1cccs1 chembl_34 5.0 [] [] [] fungi +HETIXAJDMIWYBP-HYHUQASNSA-N C/C(=N\N=C1/SCC(=O)N1Cc1ccccc1Cl)c1ccccn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KKNUGDBGURNHPL-SSZFMOIBSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1cccc(Cl)c1 chembl_34 5.5 [] [] [] fungi +KAUYWLWEOPNQOS-SDXDJHTJSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1cccc(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NWBMWFQUPGZQIR-DZKKHAQYSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc(Cl)c1)c1cccs1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MEUFWUHYNQVNOO-HYHUQASNSA-N C/C(=N\N=C1/SCC(=O)N1Cc1cccc(Cl)c1)c1ccccn1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QPZFEYYISHRIHY-SSZFMOIBSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1ccc(Cl)cc1 chembl_34 5.0 [] [] [] fungi +OUBVNEPAQFRGIH-SDXDJHTJSA-N O=C1CS/C(=N\N=C2CCCC2)N1Cc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CHOYQIVNMHGOPM-GVPHMVRHSA-N C/C(=N/N=C1\SCC(=O)N1Cc1ccc(Cl)cc1)c1cccs1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JGMUSMHNWMAPIY-HQNBIQMISA-N C/C(=N/N=C1\SCC(=O)N1Cc1ccc(Cl)cc1)c1ccccn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GGQSYUZYBFPVDG-SSZFMOIBSA-N CC(C)=N/N=C1\SCC(=O)N1Cc1ccc(N)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +WDDIZBPEQFOKIC-SDXDJHTJSA-N Nc1ccc(CN2C(=O)CS/C2=N\N=C2CCCC2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +FWXDZRHLMVMCSX-GVPHMVRHSA-N C/C(=N/N=C1\SCC(=O)N1Cc1ccc(N)cc1)c1cccs1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] fungi +AHJBHWHINMJLTI-HQNBIQMISA-N C/C(=N/N=C1\SCC(=O)N1Cc1ccc(N)cc1)c1ccccn1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +CYOBFMQXDBAPLC-UHFFFAOYSA-N CCCCc1cn(C(CN2CCN(CCO)CC2)c2ccc3sc4ccccc4c3c2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VVXQETWWQMXUFT-UHFFFAOYSA-N OCCN1CCN(CC(c2ccc3sc4ccccc4c3c2)n2cc(-c3ccc(F)cc3Cl)nn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WUYDIMMSVZTOKL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cn(C(CN3CCN(CCO)CC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 acid-fast +KPEVFWABFLSPAM-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(C(CN3CCN(CCO)CC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OWDVHUVWZWDGRU-UHFFFAOYSA-N Cc1ccc(-c2cn(C(CN3CCN(CCO)CC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HAQFKBCLQZQIBL-UHFFFAOYSA-N OCCN1CCN(CC(c2ccc3sc4ccccc4c3c2)n2cc(-c3ccccc3)nn2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NOPVMXNXNPUJJC-UHFFFAOYSA-N CCCCc1cn(C(CN2CCNCC2)c2ccc3sc4ccccc4c3c2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JLBHZNLCWDRICN-UHFFFAOYSA-N Fc1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PUDVQKKSAONRPO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 6.0 acid-fast +SMBJKNORRMQSRY-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XYSFMKFPWVWPFG-UHFFFAOYSA-N Cc1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MXUJDESTICQEDA-UHFFFAOYSA-N c1ccc(-c2cn(C(CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BSIBDRKCUYNBPF-UHFFFAOYSA-N CCCCc1cn(C(CN2CCSCC2)c2ccc3sc4ccccc4c3c2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PACAPUHORPYHJT-UHFFFAOYSA-N Fc1ccc(-c2cn(C(CN3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RPULAHVKDYIHCF-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cn(C(CN3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 acid-fast +FDGHNDMFQXREFC-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(C(CN3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NSCRTVQPEIDIDR-UHFFFAOYSA-N Cc1ccc(-c2cn(C(CN3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OGVBZEHNPIHZRJ-UHFFFAOYSA-N c1ccc(-c2cn(C(CN3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LXHXOKWQCXKHHR-UHFFFAOYSA-N CCCCc1cn(C(CN2CCOCC2)c2ccc3sc4ccccc4c3c2)nn1 chembl_34 4.0 [] [] [] acid-fast +HBNNAFWJCMSMAJ-UHFFFAOYSA-N Fc1ccc(-c2cn(C(CN3CCOCC3)c3ccc4sc5ccccc5c4c3)nn2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LPPFMXYDGIQRLK-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cn(C(CN3CCOCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 4.0 acid-fast +SBGHCXQKJXYIPI-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(C(CN3CCOCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 [] [] [] acid-fast +ZFBPJMFJHFDZKY-UHFFFAOYSA-N Cc1ccc(-c2cn(C(CN3CCOCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XRKWNNDOKKNLDI-UHFFFAOYSA-N c1ccc(-c2cn(C(CN3CCOCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CRMCNRYCLPUBHP-UHFFFAOYSA-N CCCCc1cn(C(CN2CCCCC2)c2ccc3sc4ccccc4c3c2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GYHGQTUMGRWZLT-UHFFFAOYSA-N Fc1ccc(-c2cn(C(CN3CCCCC3)c3ccc4sc5ccccc5c4c3)nn2)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CZXRUHJJJFXKFT-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cn(C(CN3CCCCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 4.0 acid-fast +ILFPHMHVEVKWTH-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(C(CN3CCCCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FEKKZPLFVJGGDX-UHFFFAOYSA-N Cc1ccc(-c2cn(C(CN3CCCCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NXRKNMFMSZCQGR-UHFFFAOYSA-N c1ccc(-c2cn(C(CN3CCCCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OKUXYTGNPLGFOF-AOYPEHQESA-N Cc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +HTDZPEFRSMPDQX-ZEQKJWHPSA-N COc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1 chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-positive +MYTIWRBFLOWQGL-AOYPEHQESA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(C#N)cc2)CC1 chembl_34 6.0 gram-positive +IJLQDSPCSRBRPZ-RCZVLFRGSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(F)cc2)CC1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +QZGSICYLOWPWMP-AOYPEHQESA-N COC(=O)c1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1 chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-positive +RWZGNJHJCXMOPV-YIXXDRMTSA-N COc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)c(OC)c1 chembl_34 5.5 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SCVZUKPARGIVBE-CJFMBICVSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2cc(F)c(F)cc2F)CC1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-positive +VYGDVMFFLIASKU-ILBGXUMGSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccccc2)CC1 chembl_34 6.0 [] [] [] gram-positive +OAJDTJRQAMCCEK-ZJSXRUAMSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(Nc2ccccc2)CC1 chembl_34 6.0 [] [] [] gram-positive +PDYZZHMMAWNLAJ-ZJSXRUAMSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccccn2)CC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +CMYLWTJPTRUTEZ-NFBKMPQASA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccco2)CC1 chembl_34 4.5 [] [] ['Amino acids and Peptides'] gram-positive +HUVNHFWPFANRLN-CJFMBICVSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(Nc2ccc3c(c2)OCO3)CC1 chembl_34 6.0 [] [] [] gram-positive +ANOXHQKPLBUHGB-ATIYNZHBSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc3c(c2)OCO3)CC1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +BBLAGIKMZVOJBJ-PXDATVDWSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(Nc2ccc3cn[nH]c3c2)CC1 chembl_34 5.5 [] [] [] gram-positive +PDRRYOOAVIWTOJ-SHQCIBLASA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc3[nH]ccc3c2)CC1 chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-positive +KWYQNXGTJIRKHC-QFQXNSOFSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2nc3ccccc3[nH]2)CC1 chembl_34 5.0 [] [] [] gram-positive +FDRPDJKOGFOTRQ-RCZVLFRGSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(O)cc2)CC1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +QASTZYCNABWIFR-SHQCIBLASA-N CC(=O)Nc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OPUYUFZYMUDGHV-SJLPKXTDSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(N)CC1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +NGPKLJBRHADQRA-PXDATVDWSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(O)c(O)c2)CC1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XZRNUWXDWOBJTP-NFBKMPQASA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc[nH]2)CC1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +KUWGTESSHWPSOB-UHFFFAOYSA-N CC1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C(C)(C)C1=O chembl_34 5.0 ['Chalcones', 'Simple cyclic polyketides'] ['Cyclic polyketides', 'Flavonoids'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +XJPOYIMDQXGWDV-UHFFFAOYSA-N CC1=C(O)C(C)(C)C(=O)C(C(=O)CCc2ccccc2)=C1O chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HWBMCZKNLGJASC-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IHZBTJXRQCOQRO-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccc(Br)cc12 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VJDBAEREMWDLIU-UHFFFAOYSA-N CCn1cc(C(=O)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LEIRZBMIYVAWRW-UHFFFAOYSA-N Cn1cc(C(=O)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 chembl_34 4.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BPWMPNAFYBLOQA-UHFFFAOYSA-N COc1ccc2c(C(=O)C(=O)NCCc3c[nH]c4ccccc34)c[nH]c2c1 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MAKHSPMIZAGTBD-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccc(F)cc12 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KBMAPSVVTDUGNY-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QSYHFWUVUVFIBF-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OQUMAUFVSGWHGB-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccc(Br)cc12 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NRIAUEWTAVIVLL-UHFFFAOYSA-N COc1ccc2[nH]cc(C(=O)C(=O)CCCc3c[nH]c4ccccc34)c2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HXSHRRVPZAINQU-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZYIMKEANVXNKEH-UHFFFAOYSA-N COc1ccc2c(C(=O)C(=O)NCCc3c[nH]c4ccccc34)cn(Cc3ccc(Cl)cc3)c2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FUHLPZUZFFLSSU-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2cc(F)ccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +USYZHOHDQQCTIE-UHFFFAOYSA-N COc1ccc2c(c1)c(C(=O)C(=O)NCCc1c[nH]c3ccccc13)cn2Cc1ccc(Cl)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SNEYVMRBISXTQK-WSVATBPTSA-N O=C1N=C(C(=O)c2c[nH]c3ccc(Br)cc23)N/C1=C\c1c[nH]c2ccccc12 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +PINVJJZYYSXDLI-UHFFFAOYSA-N CC(c1c[nH]c(N)n1)c1ccc(O)c2[nH]cc(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(O)n3)c12.O=C(O)C(F)(F)F chembl_34 6.0 4.5 ['Imidazole alkaloids', 'Pyrazine and Piperazine alkaloids'] ['Histidine alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XYJCAJDPLWMVRK-UHFFFAOYSA-N O=C(NCc1ccccc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MMTZXNHYRHSFED-UHFFFAOYSA-N O=C(NCc1ccc(F)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KKGLBDQALOASSF-UHFFFAOYSA-N O=C(NCc1ccc(Cl)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HDXZLZKPOBTIIH-UHFFFAOYSA-N Cc1ccc(CNC(=O)c2c(-c3ccc4sc5ccccc5c4c3)nc3ccccn23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PYNPEWSYYGPWIW-UHFFFAOYSA-N CC(C)(C)c1ccc(CNC(=O)c2c(-c3ccc4sc5ccccc5c4c3)nc3ccccn23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CXXAGECPTNUBJV-UHFFFAOYSA-N COc1ccc(CNC(=O)c2c(-c3ccc4sc5ccccc5c4c3)nc3ccccn23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ASNYDWLMLGAZQE-UHFFFAOYSA-N O=C(NCc1ccc(C(F)(F)F)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RWZUWHDMKRLXCK-UHFFFAOYSA-N O=C(NCc1ccc(OC(F)(F)F)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KNVHRNCFWQXQSV-UHFFFAOYSA-N O=C(NCc1ccc(N2CCOCC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +STNBZWHSOZYEEV-UHFFFAOYSA-N O=C(NCc1ccc(N2CCSCC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VTZANVGVSPTEBR-UHFFFAOYSA-N O=C(NCc1ccc(N2CCC(Cc3ccccc3)CC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QPEXWRIYHNBZNN-UHFFFAOYSA-N O=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HPBFGFPPYIIDDP-UHFFFAOYSA-N O=C(NCc1ccc(N2CCN(c3ccccc3F)CC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RFNSRQPCCMMYKL-UHFFFAOYSA-N O=C(NCc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FYFWRTBFRNFJGD-UHFFFAOYSA-N O=C(NCc1ccc(Oc2ccccc2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] [] acid-fast +PXJIKIAAXVUWSX-UHFFFAOYSA-N O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] [] acid-fast +PZIUEIUTMOTDOY-UHFFFAOYSA-N O=C(NCc1ccc(Oc2ccc(Cl)cc2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] [] acid-fast +YHWFHIQKTFYXQM-UHFFFAOYSA-N CC(C)(C)c1ccc(Oc2ccc(CNC(=O)c3c(-c4ccc5sc6ccccc6c5c4)nc4ccccn34)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +QPFAXWCXUNBWNZ-UHFFFAOYSA-N O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)N4CCOCC4)s3)on2)=C1N1CC1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +INCOBTMIHZCKDD-UHFFFAOYSA-N CCCN(C)C(=O)c1ccc(-c2cc(C3=C(N4CC4)C(=O)C=C(N4CC4)C3=O)no2)s1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SKIVNBDZJJDYOD-UHFFFAOYSA-N O=c1[nH]c(=O)n(Cc2nc3ccccc3[nH]2)cc1F chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GXAGXKCYRREWNJ-UHFFFAOYSA-N O=c1[nH]c(=O)n(Cc2nc3cc(F)ccc3[nH]2)cc1F chembl_34 5.0 4.0 4.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZPTFBBGBTFSTCM-UHFFFAOYSA-N CCn1c(=O)c(F)cn(Cc2nc3ccccc3n2CC)c1=O chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WNQIFDMONOASTA-UHFFFAOYSA-N CCCn1c(=O)c(F)cn(Cc2nc3ccccc3n2CCC)c1=O chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZKVPNJRQHBOIGQ-UHFFFAOYSA-N CCCCCn1c(=O)c(F)cn(Cc2nc3ccccc3n2CCCCC)c1=O chembl_34 5.0 3.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +CMKKITFACVGELC-UHFFFAOYSA-N O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccccc2F)c(=O)n1Cc1ccccc1F chembl_34 3.0 4.0 3.5 [] [] ['Alkaloids'] gram-negative +ODWHVJQVHSOKMU-UHFFFAOYSA-N O=c1c(F)cn(Cc2nc3ccccc3n2Cc2cccc(F)c2)c(=O)n1Cc1cccc(F)c1 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +UBPXQLQKBCYAFO-UHFFFAOYSA-N O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccc(F)cc2)c(=O)n1Cc1ccc(F)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +JNGKMZJSLBGZFY-UHFFFAOYSA-N O=c1c(F)cn(Cc2nc3ccccc3n2Cc2cccc(Cl)c2)c(=O)n1Cc1cccc(Cl)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WYBRVOUTHLCKBN-UHFFFAOYSA-N COc1ccc(Cn2c(=O)c(F)cn(Cc3nc4ccccc4n3Cc3ccc(OC)cc3)c2=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XXTNMUPBKXTOCH-UHFFFAOYSA-N CCn1c(Cn2cc(F)c(=O)[nH]c2=O)nc2ccccc21 chembl_34 5.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BCSYKLHRZSGWEV-UHFFFAOYSA-N CCCn1c(Cn2cc(F)c(=O)[nH]c2=O)nc2ccccc21 chembl_34 5.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YZLWYPCFUNUHHU-UHFFFAOYSA-N CCCCCCCCn1c(Cn2cc(F)c(=O)[nH]c2=O)nc2ccccc21 chembl_34 3.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QHWYFXUBOUAUTE-UHFFFAOYSA-N O=c1[nH]c(=O)n(Cc2nc3ccccc3n2Cc2cccc(F)c2)cc1F chembl_34 5.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OCYJXSUPZMNXEN-IUCAKERBSA-N N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.0 gram-positive +XPUZUQPCUVCMCW-UHFFFAOYSA-N CCCCCCCCn1c(=O)c(F)cn(Cc2nc3ccccc3n2CCCCCCCC)c1=O chembl_34 3.0 3.0 3.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +YLCCUKHQXOFCMS-UHFFFAOYSA-N CCCCCCCCCCCCn1c(=O)c(F)cn(Cc2nc3ccccc3n2CCCCCCCCCCCC)c1=O chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +ZLUYUKJXLDKAPU-UHFFFAOYSA-N O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccccc2)c(=O)n1Cc1ccccc1 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PHQXYJKOVRIMLY-UHFFFAOYSA-N Cc1ccc(Cn2c(=O)c(F)cn(Cc3nc4ccccc4n3Cc3ccc(C)cc3)c2=O)cc1 chembl_34 3.5 [] [] ['Alkaloids'] gram-negative +FXTSDBJHQSEQEM-UHFFFAOYSA-N O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccccc2Cl)c(=O)n1Cc1ccccc1Cl chembl_34 3.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VTQOOVQJIPWUCQ-UHFFFAOYSA-N O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)c(=O)n1Cc1ccc(Cl)cc1 chembl_34 3.0 5.0 [] [] ['Alkaloids'] fungi +VWAWQUXVWDJVBL-UHFFFAOYSA-N O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-negative +LPPYRMANGLUNGE-UHFFFAOYSA-N O=C(NCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XQYBVTGGWYUZKO-UHFFFAOYSA-N O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)N4CCC(C(F)(F)F)CC4)s3)on2)=C1N1CC1 chembl_34 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +VJDBPMNMXJMKIE-UHFFFAOYSA-N O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)N4CCCCC4)s3)on2)=C1N1CC1 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +WRACKOGMFGFXOJ-UHFFFAOYSA-N O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)N4CCCC4)s3)on2)=C1N1CC1 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +MBAKDJMGVTWAFB-UHFFFAOYSA-N O=C1C=C(N2CC2)C(=O)C(c2cc(-c3ccc(C(=O)NCC4CC4)s3)on2)=C1N1CC1 chembl_34 5.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +JZYGPNRPWPJKNL-UHFFFAOYSA-N CCN(CC)C(=O)c1ccc(-c2cc(C3=C(N4CC4)C(=O)C=C(N4CC4)C3=O)no2)s1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZCKGYBDKSKWFGV-UHFFFAOYSA-N CN(C)C(=O)c1ccc(-c2cc(C3=C(N4CC4)C(=O)C=C(N4CC4)C3=O)no2)s1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NWIBSHFKIJFRCO-WUDYKRTCSA-N CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 chembl_34, coadd_03_01-02-2020, spark 6.5 6.0 ['Mitomycins'] ['Mitomycin derivatives'] ['Alkaloids'] gram-positive +BOYNKAKWHWXLOY-UHFFFAOYSA-N CN(Cc1ccc(F)cc1)C(=O)c1ccc(-c2cc(C3=C(N4CC4)C(=O)C=C(N4CC4)C3=O)no2)s1 chembl_34 5.0 [] [] [] gram-positive +WLKDFJCSTTVCJY-UHFFFAOYSA-N CN(Cc1ccccc1)C(=O)c1ccc(-c2cc(C3=C(N4CC4)C(=O)C=C(N4CC4)C3=O)no2)s1 chembl_34 5.0 [] [] [] gram-positive +RGPNPZHLKKBORD-UHFFFAOYSA-N CCCCCCCCCCCCn1c(Cn2cc(F)c(=O)[nH]c2=O)nc2ccccc21 chembl_34 3.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BGLANQCMTSXFSJ-UHFFFAOYSA-N CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VOOCDNWLHBWIJZ-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GTYFFCZDHXHKMT-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3nc(C(=O)N(C)C)c(-c4cccnc4)s3)n[nH]c21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PBOWQRKUMWKGQC-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3nc(C(=O)OC)c(-c4cccnc4)s3)n[nH]c21 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DEDPSKXMCCGEJT-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3ncc(-c4cccnc4)s3)n[nH]c21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JRFZLLFSYNBRHC-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)NCCN5CCOCC5)nc4)s3)n[nH]c21 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JKVOHZBANWLFPR-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)NCCN(CC)CC)nc4)s3)n[nH]c21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OWVRCTLRAWWWOH-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)N(C)C)nc4)s3)n[nH]c21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ONPITXFCVXGSDS-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)OC)nc4)s3)n[nH]c21 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RYWREJZREPBNEF-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN(CC)CC)nc4)s3)n[nH]c21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZXFXGNACVGPULM-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN5CCN(C)CC5)nc4)s3)n[nH]c21 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GFZBBTMRVXMWSN-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN5CCOCC5)nc4)s3)n[nH]c21 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DOJFNEFKIDVUSP-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(C)C)nc4)s3)n[nH]c21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZFXZVHJCPFMEGB-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CO)nc4)s3)n[nH]c21 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WJUZSDOIDKANHJ-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C)nc4)s3)n[nH]c21 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GNDZYFNJEZOISM-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N5CCN(C)CC5)nc4)s3)n[nH]c21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FTAUDSQNIOMSIZ-UHFFFAOYSA-N CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N(C)C)nc4)s3)n[nH]c21 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AKEXXQMWWDULIU-UHFFFAOYSA-N CCn1c(=O)c(C)cc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DMUZHSQAEFAEEB-UHFFFAOYSA-N C=CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FNUVUHDKZCFQMA-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XCXBKBPNROJSJY-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2ccccc2[N+](=O)[O-])cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JGOOJNWFTRVCQX-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2ccc(O)cc2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QXGJTOJEOKDTJW-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2ccccc2O)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YHVIUICNKRVEBZ-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2ccccc2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ALFCZMILNCSNCN-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HMVHKFTYFBIKDJ-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2ccc(C(=O)O)cc2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MOQNDQXOAAWHBR-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2ccc(C(F)(F)F)cc2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UYMJZACIWZCTAP-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2cccc(C(F)(F)F)c2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CUSFSSYBGHYTSL-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2cnccn2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RUHCSESRLZHLKE-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNn2cnnc2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KWYXSXFMDGOCIY-UHFFFAOYSA-N COc1ccc2nc(NCc3ccc(-c4ccccc4C#N)cc3)sc2c1 chembl_34 4.0 4.0 gram-positive +SLFSDJBIAITISQ-UHFFFAOYSA-N N#Cc1ccccc1-c1ccc(CNc2ccc(N3CCOCC3)c(F)c2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QVBMBJBJZWDNSK-UHFFFAOYSA-N COc1cc2c(=O)c3ccccc3oc2c(O)c1O chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +YEVPQRNXIPTOHK-HJPILNIBSA-N CCCCC(C(=O)OC)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)C1(C)C)C(=O)C(C(=O)CCC)=C2O chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +PAWPPMMKSKJGQV-UHFFFAOYSA-N COc1cc(OC)c2c(=O)c3cccc(O)c3oc2c1 chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +HWDHDJJDOUMUHF-UHFFFAOYSA-N COc1cc2c(=O)c3ccccc3oc2c(O)c1OC chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +VVZBRQKEVJGCCA-UHFFFAOYSA-N COc1cc2c(=O)c3ccccc3oc2cc1O chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +POZISRIPABZVRC-UHFFFAOYSA-N Oc1c(Br)cc(Br)c2nc3ccccc3nc12 chembl_34 7.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +STQWXAYAYAVARZ-UHFFFAOYSA-N Oc1c(Br)ccc2nc3ccccc3nc12 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZBDYSRCEYHFRPD-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(F)cc1)Oc1ccccc1-2.F[B-](F)(F)F chembl_34 5.0 4.0 gram-positive +ZXVIZKJTGAISTD-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccccc1)Oc1ccccc1-2.F[B-](F)(F)F chembl_34 4.0 4.0 gram-positive +OVJAPYBMFPWVAR-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(I)cc1)Oc1ccc(Cl)cc1-2.F[B-](F)(F)F chembl_34 7.0 6.0 gram-positive +YAYPPXFBHCPKAA-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(Br)cc1)Oc1ccc(Cl)cc1-2.F[B-](F)(F)F chembl_34 7.0 5.0 gram-positive +JWAUKQOECNHSBS-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1ccc(Cl)cc1-2.F[B-](F)(F)F chembl_34 7.0 5.0 gram-positive +ZFUVIMZZXGISTL-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(F)cc1)Oc1ccc(Cl)cc1-2.F[B-](F)(F)F chembl_34 6.0 5.0 gram-positive +BJVVPRIDXZZOIY-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccccc1)Oc1ccc(Cl)cc1-2.F[B-](F)(F)F chembl_34 5.0 4.0 gram-positive +YKZWWFFRJYQMRA-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(I)cc1)Oc1ccc(F)cc1-2.F[B-](F)(F)F chembl_34 6.0 5.0 gram-positive +KRKQLAQGUAACDF-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(Br)cc1)Oc1ccc(F)cc1-2.F[B-](F)(F)F chembl_34 6.0 5.0 gram-positive +HARQPXYMTHACJF-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1ccc(F)cc1-2.F[B-](F)(F)F chembl_34 5.0 5.0 gram-positive +YHLQSFLSWKNVOB-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(F)cc1)Oc1ccc(F)cc1-2.F[B-](F)(F)F chembl_34 5.0 5.0 gram-positive +VFZZCDHJPDDNPT-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccccc1)Oc1ccc(F)cc1-2.F[B-](F)(F)F chembl_34 5.0 4.0 gram-positive +QULDOXGIUSHVNC-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(I)cc1)Oc1ccccc1-2.F[B-](F)(F)F chembl_34 6.0 5.0 gram-positive +PRGIHWDDROUDRF-UHFFFAOYSA-N CCN(CC)[c+]1sc2c(s1)C(c1ccc(Br)cc1)Oc1ccccc1-2.F[B-](F)(F)F chembl_34 6.0 4.0 gram-positive +CYRBRGHFJBKMMG-MCIONIFRSA-N COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](OCc2cccc([N+](=O)[O-])c2)C1 chembl_34 4.0 gram-negative +ALGHWSBTLBQVMW-IIAWOOMASA-N COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](OCc2ccc3sccc3c2)C1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UIBYCWZJJMCZOE-OAGGEKHMSA-N COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](n2cc(Cc3ccccc3)nn2)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +FASDEDSFNRMLBK-OAGGEKHMSA-N COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](n2cc(COc3ccccc3)nn2)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YECKVFUJDPTXED-RCCFBDPRSA-N COC(=O)C1=C[C@H](N)[C@@H](O)[C@H](OCc2ccc3ccccc3c2)C1 chembl_34 4.0 [] [] [] gram-negative +DVIBBYSGCZLKCY-SQWLQELKSA-N COC(=O)C1=C[C@H](N)[C@@H](O)[C@H](OCc2ccc3sccc3c2)C1 chembl_34 4.0 [] [] [] gram-negative +HLILISRIXCEOTC-UHFFFAOYSA-M CCCC[P+](CCCC)(CCCC)CCCCCCOCc1ccc(N(c2ccccc2)c2ccccc2)cc1.[I-] chembl_34 6.0 5.0 gram-positive +HESFPTVBGOSMOE-UHFFFAOYSA-M CCCC[P+](CCCC)(CCCC)CCCCCCOCc1ccc(N(c2ccccc2)c2ccccc2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +OFUUJBDMISPSAF-UHFFFAOYSA-M CCCC[P+](CCCC)(CCCC)CCCCCCOCc1ccc(N(c2ccccc2)c2ccccc2)cc1.[Br-] chembl_34 6.0 5.0 gram-positive +MTHFQTXIHUGEMN-UHFFFAOYSA-N O=C(Nc1nc(-c2cccc(F)c2)cs1)c1ccc([N+](=O)[O-])o1 chembl_34 5.0 gram-positive +LIBBFWKNRMLIKI-UHFFFAOYSA-N CCOc1cccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)c1 chembl_34 5.0 gram-positive +HJTZAGXRVSGSAM-UHFFFAOYSA-N CC(C)Oc1cccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)c1 chembl_34 5.0 gram-positive +QDMZJBPZJNKNCI-UHFFFAOYSA-N O=C(Nc1nc(-c2cccc(OC3CCCC3)c2)cs1)c1ccc([N+](=O)[O-])o1 chembl_34 5.0 gram-positive +UCZLAQRRUHNDMD-UHFFFAOYSA-N O=C(Nc1nc(-c2cccc(NC(=O)C3CC3)c2)cs1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 gram-positive +QPLRBOCCYAHADR-UHFFFAOYSA-N O=C(Nc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 gram-positive +GZSGMHFMLNPMNU-UHFFFAOYSA-N O=C(Nc1cccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)c1)c1ccccc1 chembl_34 6.0 gram-positive +DEWLTVWBBOVXIH-UHFFFAOYSA-N O=C(Nc1nc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)cs1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 gram-positive +GYNRFDGQBRANSH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)C2)o1 chembl_34 8.0 acid-fast +FRJKAMVYCPAYJN-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(CC(=O)O)c2)cc1 chembl_34, spark 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SGBZBHNLJHTHMH-BUHFOSPRSA-N CC(=O)OCc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 8.0 5.0 gram-positive +ZCAUBMSYOQWQPO-UHFFFAOYSA-N Oc1cc2ccc1-c1c(ccc(Br)c1O)CCc1ccc(cc1)Oc1cc(cc(Br)c1O)CC2 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SZYJYSFURIBASW-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1-c1cc(Br)c(cc1O)CC2 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BQYHPZTVONMTHE-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(Br)c(O)c1-c1cc(Br)c(cc1O)CC2 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MUGJZDNEBNQART-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1cc(Br)c(cc1O)CC2 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QJZNGTONUWLJEF-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1-c1ccc(cc1O)CC2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VINWEMQMTZFZMR-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1-c1ccc(c(Br)c1O)CC2 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JXWFNXYKDVGZSN-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(Br)c(O)c1-c1ccc(cc1O)CC2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CHYXCFGSHLMXAP-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(Br)c(O)c1-c1ccc(c(Br)c1O)CC2 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VTJFVZGMUGQBHM-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(c(Br)c1O)CC2 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LDRMNNNAWXNJNE-UHFFFAOYSA-N COc1cc2ccc1-c1c(O)cccc1CCc1ccc(cc1)Oc1cc(ccc1O)CC2 chembl_34 5.5 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RHNBOYYLXZVNKD-UHFFFAOYSA-N COc1cccc2c1-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 chembl_34 5.5 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XQKBABSLNVNZJB-UHFFFAOYSA-N Oc1cc2ccc1Oc1cc(cc(O)c1O)CCc1ccc(c(O)c1)-c1c(O)cccc1CC2 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HRXBVWQVGHLVER-UHFFFAOYSA-N Oc1cc2ccc1Oc1cc(ccc1O)CCc1ccc(c(O)c1)-c1c(O)cccc1CC2 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IODGCJOHBKZXSG-UHFFFAOYSA-N Oc1cc2ccc1-c1c(O)cccc1CCc1ccc(cc1)Oc1cc(cc(O)c1O)CC2 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FBHXOSIQOVSHMS-UHFFFAOYSA-N CCCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1 chembl_34, spark 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZEEIKPHYGCYRRH-UHFFFAOYSA-N COc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YNFMJIDGOFFUIT-UHFFFAOYSA-N CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CC)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34, spark 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WTPKGKIYMXDNJN-UHFFFAOYSA-N CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCO)cc6)[nH]c5c4)[nH]c3c2)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VJEVXFRDUWTESU-UHFFFAOYSA-N CCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OC)cc6)[nH]c5c4)[nH]c3c2)CC1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BACFHCOJVGMQPD-UHFFFAOYSA-N CCCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OC)cc6)[nH]c5c4)[nH]c3c2)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MPFLRCXYUNXTMX-UHFFFAOYSA-N CCCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCC)cc6)[nH]c5c4)[nH]c3c2)CC1 chembl_34, spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XMHQROGFGPMOJM-UHFFFAOYSA-N C#CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CCC)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34 5.0 [] [] [] fungi +CJKHUKVPSVXFEG-UHFFFAOYSA-N CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCOCCO)cc6)[nH]c5c4)[nH]c3c2)CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MWPPFZHBWCCUTF-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(N)c2)cc1 chembl_34, spark 5.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LGZSAVXHAZEUEO-CCEZHUSRSA-N CC(C)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 8.0 5.0 gram-positive +FYUDNAJOMUEEKO-BUHFOSPRSA-N CC(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 7.0 5.0 gram-positive +HGFMBHGLOFDLTL-BUHFOSPRSA-N CC(=O)NCc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 8.0 5.0 gram-positive +OJXPVVMEZOBFSG-BUHFOSPRSA-N CS(=O)(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 7.0 5.0 gram-positive +GHONEMXIQAFFNX-BUHFOSPRSA-N CS(=O)(=O)NCc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 5.0 5.0 gram-positive +JLYVIUGYPFMZGE-BUHFOSPRSA-N COC(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 6.0 5.0 gram-positive +DAKAFAKRZRACBI-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)NCCO)c2)cc1 chembl_34, spark 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +URUOUNOONIWKCM-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)NCCC(=O)O)c2)cc1 chembl_34, spark 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +FOHJQOZGHGPJKB-BUHFOSPRSA-N COC(=O)CCNC(=O)c1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 5.0 5.0 gram-positive +RYXAKKDZEIAQQH-MDZDMXLPSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc[nH]n2)cc1 chembl_34, spark 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DCXMHPSEZWHMGN-CCEZHUSRSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)NCc3cccnc3)c2)cc1 chembl_34, spark 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NPAITDZUKIYPBJ-FOCLMDBBSA-N COc1ncccc1CNc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 6.0 5.0 gram-positive +LADKNCNMFILUPZ-RMKNXTFCSA-N O=c1c2cnccc2nc(/C=C/c2ccc(F)cc2)n1-c1cccc(O)c1 chembl_34, spark 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DKVNLDWFSLAVJZ-RMKNXTFCSA-N O=c1c2cnccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1cccc(O)c1 chembl_34, spark 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AYMWKTSUHCWNPU-CMDGGOBGSA-N N#Cc1ccc(/C=C/c2nc3ccncc3c(=O)n2-c2cccc(O)c2)cc1 chembl_34, spark 5.5 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GYFUXRLTXBPQPF-RMKNXTFCSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccncc3c2=O)c1 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +GZYNXHCKVJITFF-RMKNXTFCSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(Cl)cc3)nc3ccncc3c2=O)c1 chembl_34, spark 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BWVWHGCAQNBCLQ-OUKQBFOZSA-N O=c1c2ccccc2nc(/C=C/c2ccccc2[N+](=O)[O-])n1-c1cccc(O)c1 chembl_34, spark 4.0 5.0 gram-negative +FKVZJYFGRRZHPL-JLHYYAGUSA-N O=c1c2ccccc2nc(/C=C/c2ccc(F)cc2)n1-c1cccc(O)c1 chembl_34, spark 6.25 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DPTFQUHJRRTZGS-VAWYXSNFSA-N O=c1c2ccccc2nc(/C=C/c2cccc(F)c2)n1-c1cccc(O)c1 chembl_34, spark 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PWLXQKZUOHTNGT-OUKQBFOZSA-N O=c1c2ccccc2nc(/C=C/c2ccccc2F)n1-c1cccc(O)c1 chembl_34, spark 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AKDCIHDLZCUSSK-JLHYYAGUSA-N O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1cccc(O)c1 chembl_34, spark 6.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NEZIIDJKGAEDTO-JLHYYAGUSA-N O=c1c2ccccc2nc(/C=C/c2ccc(C(F)(F)F)cc2)n1-c1cccc(O)c1 chembl_34, spark 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FAZPUJAAIDZVMK-BUHFOSPRSA-N Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1 chembl_34, spark 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZHILFWYSOVDSQK-CCEZHUSRSA-N CCc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1 chembl_34, spark 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DLQWCXNNGPCHLN-SDNWHVSQSA-N COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1 chembl_34, spark 4.75 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RHVSVOZUCDLUHH-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1 chembl_34, spark 7.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QDOQJZXXRWRYCF-CCEZHUSRSA-N C#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1 chembl_34, spark 8.0 5.0 [] [] [] gram-positive +YRQUCNLNUMQCDE-JLHYYAGUSA-N Nc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1 chembl_34, spark 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KHVQNQXHJFHAKJ-BUHFOSPRSA-N O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1cccc(O)c1 chembl_34, spark 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YXZBNHDVRXRUBE-PKNBQFBNSA-N O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1cccc(O)c1 chembl_34, spark 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VUYFTRAQVCEKBB-CMDGGOBGSA-N O=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1cccc(O)c1 chembl_34, spark 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RCBPOGYSXOIFSO-ZHACJKMWSA-N O=c1c2ccccc2nc(/C=C/c2ccco2)n1-c1cccc(O)c1 chembl_34, spark 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PAWYYKUIOWTFHW-BUHFOSPRSA-N O=c1c2ccccc2nc(/C=C/C2CCCCC2)n1-c1cccc(O)c1 chembl_34, spark 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PLXRQJOGECGAON-UHFFFAOYSA-N O=c1c2ccccc2nc(CCc2ccccc2)n1-c1cccc(O)c1 chembl_34, spark 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HRUINIRLCYCNOL-UHFFFAOYSA-N O=c1c2ccccc2nc(Cc2ccccc2)n1-c1cccc(O)c1 chembl_34, spark 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KVZOXOQWBADCRN-UHFFFAOYSA-N Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1 chembl_34, spark 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WFDJIIYWQKNANN-CCEZHUSRSA-N C#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34, spark 6.75 5.0 [] [] [] gram-positive +NQHLNMWAZZMFQH-CCEZHUSRSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(C#CCO)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 6.0 5.0 gram-positive +CMMGXXVNAKQOQZ-FOCLMDBBSA-N CC(=O)OCC#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34, spark 7.0 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +UXYUJFCRMDVTQV-JLHYYAGUSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OTIACRFPGYZTJS-PKNBQFBNSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(F)c(F)c3)nc3ccccc3c2=O)c1 chembl_34, spark 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZHCKHNSZSMWVOZ-PKNBQFBNSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(F)c(Cl)c3)nc3ccccc3c2=O)c1 chembl_34, spark 6.0 5.0 [] [] [] gram-positive +KESBWBODCZSMMH-BUHFOSPRSA-N COC(=O)Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34, spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VJMQVSYPSNIZGQ-SDNWHVSQSA-N O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1O chembl_34, spark 6.0 5.0 gram-positive +GYCVTCVPVPOPHB-JLHYYAGUSA-N Nc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IHQRITMNHBDCNF-SDNWHVSQSA-N CC(=O)Nc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BOSCSMXJAILZNQ-SDNWHVSQSA-N CS(=O)(=O)Nc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 7.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RTCFDZGARDYMHF-JLHYYAGUSA-N NC(=O)c1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 5.0 5.0 [] [] [] gram-positive +IZQPZMRTEAWKIL-JLHYYAGUSA-N O=C(NCCO)c1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1 chembl_34, spark 6.0 5.0 [] [] [] gram-positive +MDKFYECLIONYML-JLHYYAGUSA-N O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1cccc(O)c1 chembl_34, spark 5.5 5.0 gram-positive +BSPWVKVZEINLSP-IZZDOVSWSA-N O=c1c2cc(O)ccc2nc(/C=C/c2ccc(F)cc2)n1-c1cccc(O)c1 chembl_34, spark 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YNAOFLAAANUBGF-DHZHZOJOSA-N N#Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34, spark 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +PESKTJSRUNOZBB-DHZHZOJOSA-N N#Cc1ccc(/C=C/c2nc3cc(C(=O)O)ccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34, spark 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +VHWZZYIFFGZGBL-DHZHZOJOSA-N N#Cc1ccc(/C=C/c2nc3cc(N)ccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34, spark 4.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +DVIYQNZLCXGARQ-UHFFFAOYSA-N CCCCCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OC)cc6)[nH]c5c4)[nH]c3c2)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WDFGCJBSEGLLGX-UHFFFAOYSA-N C#CCOc1ccc(-c2nc3ccc(-c4nc5ccc(-c6nc7ccc(N8CCN(C)CC8)cc7[nH]6)cc5[nH]4)cc3[nH]2)cc1 chembl_34 5.0 [] [] [] fungi +HRPIDQZYBKEZLQ-UHFFFAOYSA-M CCOc1ccccc1OCCn1c[n+](Cc2c(C)cc(C)cc2C)c2ccccc21.[Br-] chembl_34 3.5 3.5 4.0 fungi +DZQFRYVDMFLREN-UHFFFAOYSA-M CCOc1ccccc1OCCn1c[n+](Cc2ccc(C(C)(C)C)cc2)c2ccccc21.[Br-] chembl_34 4.0 3.5 4.0 fungi +MJQRMOGOJQVYDS-UHFFFAOYSA-M CCOc1ccccc1OCCn1c[n+](Cc2ccc(C(C)C)cc2)c2ccccc21.[Br-] chembl_34 3.0 3.0 3.0 fungi +RYNRYCIBGABIMH-UHFFFAOYSA-M CCCC[n+]1cn(CCOc2ccccc2OCC)c2ccccc21.[Br-] chembl_34 4.0 4.0 5.0 fungi +FZHVPYVCTTWDHR-UHFFFAOYSA-M CCOc1ccccc1OCCn1c[n+](CCOC)c2ccccc21.[Br-] chembl_34 3.0 3.0 3.0 fungi +WPBKSFZLEXFOMV-UHFFFAOYSA-M CCOc1ccccc1OCCn1c[n+](Cc2cccc(OC)c2)c2ccccc21.[Cl-] chembl_34 3.0 3.0 3.0 fungi +QTJUXEYQBQKPNZ-UHFFFAOYSA-M CCOc1ccccc1OCCn1c[n+](CCOc2ccccc2OCC)c2ccccc21.[Br-] chembl_34 3.5 3.5 4.0 fungi +OCWOJHSHHGUFNH-UHFFFAOYSA-M CCOc1ccccc1OCCn1c[n+](Cc2c(C)c(C)cc(C)c2C)c2ccccc21.[Br-] chembl_34 3.0 3.0 3.0 fungi +YHXZFYBWLMYMNG-UHFFFAOYSA-N Oc1ccc(Cc2c(Br)[nH]c3cc(Br)c(Br)cc23)cc1Br chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RCNRUDCNEAXAIZ-UHFFFAOYSA-N CC(C)=C1C(=O)N(O)c2cc(Br)c(Br)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SQFJEERMJPPFEA-UHFFFAOYSA-N Cc1cc(C)c2[nH]c3cc(Br)c(Br)cc3c2c1 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PHSKNRNPAWSONZ-UHFFFAOYSA-N O=c1oc2ccccc2cc1C1=CSC2=NC3=C(CSc4ccccc43)C(c3ccccc3)N12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +POEYPUSHGNXWOS-UHFFFAOYSA-N Cc1ccc(C2C3=C(N=C4SC=C(c5cc6ccccc6oc5=O)N42)c2ccccc2SC3)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NWHRQMAERSLEEM-UHFFFAOYSA-N Cc1ccc(C2=CSC3=NC4=C(CSc5ccccc54)C(c4ccccc4)N23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FLRCRCJMNVXRGQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=CSC3=NC4=C(CSc5ccccc54)C(c4ccc(Cl)cc4)N23)cc1 chembl_34 5.0 gram-positive +ODZPUGSLHBTLRK-UHFFFAOYSA-N COc1ccc(C2=CSC3=NC4=C(CSc5ccccc54)C(c4ccc(Cl)cc4)N23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VUTWRBIUVRAQCA-UHFFFAOYSA-N Clc1ccc(C2C3=C(N=C4SC=C(c5ccc(Br)cc5)N42)c2ccccc2SC3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KSPSFORZXFCZEL-UHFFFAOYSA-N C1=C(c2ccccc2)N2C(=NC3=C(CSc4ccccc43)C2c2ccccc2)S1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MDYYQSRXXRBFFA-UHFFFAOYSA-N Clc1ccc(C2C3=C(N=C4SC=C(c5ccccc5)N42)c2ccccc2SC3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DKHIXFMHRGJIQH-UHFFFAOYSA-N COc1ccccc1-c1nnc(-c2sc(-c3cccnc3)nc2C)o1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZUWCNLFCSQFFSC-UHFFFAOYSA-N Cc1nc(-c2cccnc2)sc1-c1nnc(Cc2ccccc2)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OVLQGDSMLYSBMK-UHFFFAOYSA-N Cc1ccccc1-c1nnc(-c2sc(-c3cccnc3)nc2C)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VRABMSMVKIVJMR-UHFFFAOYSA-N Cc1nc(-c2cccnc2)sc1-c1nnc(-c2ccccc2Cl)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZZPDLWJOLPOTCC-UHFFFAOYSA-N Cc1nc(-c2cccnc2)sc1-c1nnc(-c2ccncc2)o1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IAVAMODNCRYJCL-UHFFFAOYSA-N Cc1nc(-c2cccnc2)sc1-c1nnc(-c2cccnc2)o1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZEPPDPGEWNEHJE-UHFFFAOYSA-N Cc1nc(-c2cccnc2)sc1-c1nnc(-c2ccccc2[N+](=O)[O-])o1 chembl_34 5.5 acid-fast +KJLHJQGDBJNMPU-XRFOENPRSA-L C[N+](C)(C)CCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +AMAFSDQEIPPNHL-XRFOENPRSA-L C[N+](C)(C)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCC[N+](C)(C)C)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +AVGOIFFYLUCUMT-UHFFFAOYSA-N CCCCCCCCCCCCc1cn(CC(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UCRHOVQGNLGJRV-UHFFFAOYSA-N O=C(Cn1cc(C2CC2)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 4.0 [] [] [] acid-fast +SXGZKOPTMCXROK-UHFFFAOYSA-N O=C(Cn1cc(CCCO)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 5.0 [] [] [] acid-fast +WEFDQRIKZGSROM-UHFFFAOYSA-N O=C(Cn1cc(C2(O)CCCC2)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 5.0 [] [] [] acid-fast +FBJYDACRZPKLDO-UHFFFAOYSA-N CCCc1cn(CC(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)nn1 chembl_34 4.0 [] [] [] acid-fast +XCTVLGIZEPPWNK-UHFFFAOYSA-N CCCCCc1cn(CC(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)nn1 chembl_34 5.0 [] [] [] acid-fast +YMZIHMDBDNWAKT-UHFFFAOYSA-N CCCCCCc1cn(CC(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)nn1 chembl_34 6.0 [] [] [] acid-fast +WKKFGNFRPMLLQC-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(CC(=O)Nc3nc(-c4ccc5oc6ccccc6c5c4)cs3)nn2)cc1 chembl_34 5.0 [] [] [] acid-fast +KAYKDRHOEBMVNZ-UHFFFAOYSA-N O=C(Cn1cc(-c2ccc(F)cc2F)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 5.0 [] [] [] acid-fast +WGEMROPCQLDMQN-UHFFFAOYSA-N O=C(Cn1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 5.0 [] [] [] acid-fast +QANNCVPSXGMWPT-UHFFFAOYSA-N COc1cccc(-c2cn(CC(=O)Nc3nc(-c4ccc5oc6ccccc6c5c4)cs3)nn2)c1 chembl_34 5.0 [] [] [] acid-fast +VFAWGONRKRWKPA-UHFFFAOYSA-N Cc1ccc(-c2cn(CC(=O)Nc3nc(-c4ccc5oc6ccccc6c5c4)cs3)nn2)cc1 chembl_34 4.0 [] [] [] acid-fast +KBNWMZHWGRLFKK-UHFFFAOYSA-N O=C(Cn1cc(-c2ccccc2)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 6.0 [] [] [] acid-fast +HANVBLRSGDIVGE-UHFFFAOYSA-N CCCCCC(=O)c1c(OC)c(Cl)c2oc3c(Cl)c(OC)c(Cl)c(O)c3c2c1O chembl_34 6.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +WEYVVCKOOFYHRW-UHFFFAOYSA-N CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O chembl_34, spark 5.0 6.0 5.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +WTDALCRZAVADQQ-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1C chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LBSJQXDOUPTVBE-UHFFFAOYSA-N CCOC(=O)c1cnc(NC(=O)CN2CCC(Cc3ccccc3)CC2)s1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FEJSORIOLVJYHS-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1CC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZGSIBMJBURHZAR-UHFFFAOYSA-N COC(=O)c1cnc(NC(=O)CN2CCC(Cc3ccccc3)CC2)s1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +PVEOEHSQZIPISA-UHFFFAOYSA-N COC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1C1CC1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NVOWNIMUURHXEM-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GHUIRLDLEJQYHN-UHFFFAOYSA-N CC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)nc1C chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SSWUJNFKLTUDDX-UHFFFAOYSA-N Cc1nc(NC(=O)CN2CCC(Cc3ccccc3)CC2)sc1C chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KFFIAWNSXNYAHR-UHFFFAOYSA-N Cc1csc(NC(=O)CN2CCC(Cc3ccccc3)CC2)n1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DNKNIKFEPLNKKC-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)CN2CCC(c3ccccc3)CC2)nc1C chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XZLPWHVRQFXIIK-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)CN2CCC(C)CC2)nc1C chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BAQIWKUAINZWSD-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)CN2CCCCC2)nc1C chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QCRQBGAQVQEJCU-SGRUMCHQSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccc(/C=N/c5ccc(F)cc5)cc4)O[C@@H]3[C@H]2O1 chembl_34 4.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DEVLABURSJTXIT-SGRUMCHQSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccc(/C=N/c5ccc(Cl)cc5)cc4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 3.5 [] [] [] gram-positive +KDVWGMPUVODUPD-SGRUMCHQSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccc(/C=N/c5ccc(Br)cc5)cc4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +AUNHQRHBYVNQAC-ZRKKTIQBSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccc(/C=N/c5ccccc5)cc4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +URKMFWVLGSICLJ-VESYCIHASA-N Cc1ccc(/N=C/c2ccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)cc2)cc1 chembl_34 4.0 4.0 3.5 [] [] [] gram-positive +JUXVSWCNLCELAV-VESYCIHASA-N COc1ccc(/N=C/c2ccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)cc2)cc1 chembl_34 4.0 4.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LPIPHKBPDXQBGY-GKLDSJIASA-N CC(C)c1ccc(/N=C/c2ccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)cc2)cc1 chembl_34 4.0 4.0 3.5 [] [] ['Terpenoids'] gram-positive +VZCMATYBZARBDN-SGRUMCHQSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/C=N/c5ccc(F)cc5)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 5.0 4.0 [] [] [] gram-negative +KDXWTJLMWPFAMN-SGRUMCHQSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/C=N/c5ccc(Cl)cc5)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 3.5 [] [] [] gram-positive +YOQMWVVLHLJARQ-SGRUMCHQSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/C=N/c5ccc(Br)cc5)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +IYPAQNCOTKOUJY-ZRKKTIQBSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/C=N/c5ccccc5)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 3.5 [] [] [] gram-positive +GAVQFGAJBZIZTE-VESYCIHASA-N Cc1ccc(/N=C/c2cccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)c2)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +TYWCOBBTOLECRP-VESYCIHASA-N COc1ccc(/N=C/c2cccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)c2)cc1 chembl_34 4.0 4.0 3.5 [] [] [] gram-positive +ROUFQKZYCOZIAJ-GKLDSJIASA-N CC(C)c1ccc(/N=C/c2cccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)c2)cc1 chembl_34 4.0 4.0 3.5 [] [] ['Terpenoids'] gram-positive +FKVOLPYZPRFQBD-MHRWYHPMSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/N=C/c5cc([N+](=O)[O-])ccc5O)c4)O[C@@H]3[C@H]2O1 chembl_34 5.0 5.0 4.5 gram-positive +DLODHNRAMVGCFT-NLAXMACZSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/N=C/c5cc(Br)ccc5O)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +KCVSGVHOFCKEFE-NLAXMACZSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/N=C/c5ccc(Br)cc5O)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 3.5 [] [] [] gram-positive +VQNIVUVWGJUPGO-DQYCRTLJSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/N=C/c5ccccc5O)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 3.5 [] [] [] gram-positive +LMHGVYBHINQYAT-BEICYLPWSA-N COc1ccc(/C=N/c2cccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)c2)c(O)c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PLPRLUVCOYPSQW-HEGWPXSVSA-N CCOc1cccc(/C=N/c2cccc(B3OC[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O3)c2)c1O chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZDQLHIWTSSKAKC-PPRIFCNYSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/N=C/c5ccc6ccccc6c5O)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 4.5 [] [] [] fungi +TYMVWPJZGGPCSW-XJFOESAGSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(C=O)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 3.5 [] [] [] gram-positive +NUFKOCWBNDUKGX-XJFOESAGSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccccc4C=O)O[C@@H]3[C@H]2O1 chembl_34 4.0 5.0 5.0 [] [] [] fungi +BJNCOTOAUHIVMI-YVECIDJPSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(N)c4)O[C@@H]3[C@H]2O1 chembl_34 4.0 3.0 3.0 [] [] ['Polyketides'] gram-positive +NSSYHLANVKIRHF-CXUHLZMHSA-N OB(O)c1ccc(/C=N/c2ccc(F)cc2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CSEXTFWQPOXZAO-MHWRWJLKSA-N Cc1ccc(/N=C/c2cccc(B(O)O)c2)cc1 chembl_34 3.0 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VIDGQBAMWKKSPI-OVCLIPMQSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(B(O)O)c2)c1 chembl_34 4.0 3.0 3.0 gram-positive +ZKRQEEVTNOWBCX-QMAADNCNSA-N CC1(C)O[C@H]2O[C@@H]3COC(c4ccc(/C=N\c5ccc(F)cc5)cc4)O[C@@H]3[C@H]2O1 chembl_34 3.0 3.0 [] [] [] fungi +OKKUFRVVLDCRPO-XTVJQYEJSA-N CC1(C)O[C@H]2O[C@@H]3COC(c4cccc(/C=N/c5ccc(F)cc5)c4)O[C@@H]3[C@H]2O1 chembl_34 3.0 3.0 [] [] [] fungi +DOCINHCKFGNWOH-YVECIDJPSA-N CC1(C)O[C@H]2O[C@@H]3COB(c4ccccc4F)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 3.0 [] [] [] gram-positive +PFBXYDSOLOSZQM-XJFOESAGSA-N Cc1ccccc1B1OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 chembl_34 4.0 4.0 3.0 [] [] [] gram-positive +QTENRWWVYAAPBI-YCRXJPFRSA-N CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +HZDHSZXYINAZIO-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)cc(F)c21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HEJYCOINDNLAGI-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(F)cc21 chembl_34, spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +XZOQNGFDRIHSGR-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cccc(F)c21 chembl_34, spark 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SDVRCNYYSRFCDA-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(Cl)cc21 chembl_34, spark 5.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IMCBOUTYTCMSDX-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(Cl)cc(Cl)c21 chembl_34, spark 5.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NNUAZRHGLYHFAX-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)ccc21 chembl_34, spark 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FIUJUMOJRBSPMG-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(OC)ccc21 chembl_34, spark 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WRFASMJQDRWOIA-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(C)ccc21 chembl_34, spark 5.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZEDITUZSFSJQFE-UHFFFAOYSA-N CCn1cc(C(C)=O)c(=O)c2cc(F)c(N3CCCCC3)cc21 chembl_34, spark 5.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +UAZAGRKNDICJNC-UHFFFAOYSA-N CCn1cc(C(C)=O)c(=O)c2cc(F)c(N3CCCC3)cc21 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LRQZPXPABMNSIH-UHFFFAOYSA-N CCn1cc(C(C)=O)c(=O)c2cc(F)c(N3CCOCC3)cc21 chembl_34, spark 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BNPVQZVJCMJHER-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCCC3)cc21 chembl_34, spark 4.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UTNLRBJFSSUSOA-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCOCC3)cc21 chembl_34, spark 5.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IIWJSNXZTZOHOH-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +YHFLSSKUWOZVQY-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34, spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +RFNDZMGJIMJOCM-UHFFFAOYSA-N CCn1cc(C(C)=O)c(=O)c2cc(N3CCCCC3)c(Cl)cc21 chembl_34, spark 4.0 4.75 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +WHLRBCSSNJHLAY-UHFFFAOYSA-N CCn1cc(C(C)=O)c(=O)c2cc(N3CCCC3)c(Cl)cc21 chembl_34, spark 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UWRRXXXCVUTXJB-UHFFFAOYSA-N CCn1cc(C(C)=O)c(=O)c2cc(N3CCOCC3)c(Cl)cc21 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PWOYJCXTMKSDNJ-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCCCC3)c(Cl)cc21 chembl_34, spark 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PYSOLWXSLSLLGJ-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCCC3)c(Cl)cc21 chembl_34, spark 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NXGGLVUZHQQGED-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCOCC3)c(Cl)cc21 chembl_34, spark 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QWAJXFONTVTMLU-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc21 chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +JKUPGMGITJMUDX-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCNCC3)c(Cl)cc21 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +IODZPSZCFJRGCS-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2ccc(C(F)(F)F)cc21 chembl_34, spark 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OARQHVADQLUNKR-UHFFFAOYSA-N CCn1cc(C(C)=O)c(=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RPOSNIDVZFRXMD-UHFFFAOYSA-N CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCCCC3)cc21 chembl_34, spark 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QOVVHCCJZSNXKJ-CUYQCCFGSA-N C[C@H](NC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)P(=O)(O)O chembl_34, spark 6.0 [] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] gram-negative +ADLFUPFRVXCDMO-LIGXYSTNSA-M CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1.[Na+] chembl_34 4.0 5.0 gram-negative +SWHNZGMQMGFQGW-MSOLQXFVSA-N Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1 chembl_34 6.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FTCKQDOSUJLTEW-CVEARBPZSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1c1nnc2ccccn12 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +JSLBSBIVVKYBLN-WBVHZDCISA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1c1nnc(-c2ccccn2)o1 chembl_34 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NKSYWTFNRYKVSW-SJORKVTESA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2cccnc2)no1 chembl_34 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WOJGXWRFRQLZIG-QAPCUYQASA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1c1nc2ccccc2[nH]1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KTASDAMPAQZEID-QUCCMNQESA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1nccc(-c2cccnc2)n1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AQXHSGVAPVFTKD-NQIIRXRSSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cccc(Nc2ncccn2)c1 chembl_34 7.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OACDTFQNNDEQMB-GGAORHGYSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cccc(-c2cccnc2)c1 chembl_34 7.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WJKJZUIXIFPDTK-ZBFHGGJFSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ncccc1F chembl_34 6.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NVLFFNXAPBKSPE-KCWPFWIISA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1 chembl_34 8.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OBKBQTFUZBLNTH-CVEARBPZSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cc(C(C)(C)C)on1 chembl_34 7.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GYBKUCQUJYBKCK-ZBFHGGJFSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccc(F)c[n+]1[O-] chembl_34 7.0 4.0 gram-positive +CGLXPMJQYZELGY-KGLIPLIRSA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cc[nH]n1 chembl_34 5.0 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ASUWTIMDHBWLLH-VQTJNVASSA-N CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2ccccc2)nn1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VXQKRERKPNSAKY-NWDGAFQWSA-N CCCCCCCCC[C@@H](O)[C@@H](N)CO chembl_34 5.0 5.0 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] fungi +QFTZABFSCWNPKY-VQTJNVASSA-N CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(-c2cccc(O)c2)nn1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SYKYBCXMBQZPNO-VQTJNVASSA-N CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CCCCCC)nn1 chembl_34 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ZSAYCDHZKUVLDP-JKSUJKDBSA-N CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CCO)nn1 chembl_34 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DBCLOJCBKFCIKN-LSDHHAIUSA-N CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CO)nn1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DXBHAKIUSYORDN-CABCVRRESA-N CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ncc(C)s1 chembl_34 6.5 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GNORCNXUIKKJCH-NVXWUHKLSA-N CCOC(=O)[C@@H]1CC(=O)c2sccc2[C@H]1c1cc(OC)cc(OC)c1 chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +HKGCPTGFHRGUHO-RHSMWYFYSA-N CCOC(=O)[C@@H]1CC(=O)c2sccc2[C@H]1c1ccc(OC)cc1OC chembl_34 4.0 4.0 4.0 [] [] ['Polyketides'] fungi +MMCKYSWFBDOCTG-CZUORRHYSA-N CCOC(=O)[C@@H]1CC(=O)c2sccc2[C@H]1c1ccccc1OC chembl_34 4.5 4.0 5.0 [] [] ['Polyketides'] fungi +PELMLGNHBACQRC-CXAGYDPISA-N CCOC(=O)[C@@H]1CC(=O)c2sccc2[C@H]1c1ccc(OC)c(OC)c1 chembl_34 4.0 5.0 5.0 [] [] [] fungi +UIPICROYEYQUOD-NVXWUHKLSA-N CCOC(=O)[C@@H]1CC(=O)c2sccc2[C@H]1c1ccc(OCC)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UUPWUFYUUJXSHW-GDBMZVCRSA-N CCOC(=O)[C@@H]1CC(=O)c2sccc2[C@H]1c1ccc(OC)cc1 chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +MXXMWNPXBMHKEO-UHFFFAOYSA-N CCOC(=O)C1C(C(=O)c2cccs2)C1c1cc(OC)cc(OC)c1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +WHNSPBKCWAIAAI-UHFFFAOYSA-N CCOC(=O)C1C(C(=O)c2cccs2)C1c1ccc(OC)cc1OC chembl_34 5.0 5.0 4.0 [] [] [] gram-positive +GWDNXYRWQYUBFZ-UHFFFAOYSA-N CCOC(=O)C1C(C(=O)c2cccs2)C1c1ccccc1OC chembl_34 4.0 4.0 4.0 [] [] [] fungi +AFFOTHHVEPRFPM-UHFFFAOYSA-N CCOC(=O)C1C(C(=O)c2cccs2)C1c1ccc(OC)c(OC)c1 chembl_34 4.5 5.0 5.0 [] [] [] fungi +XNJXEEMFEIOKBW-UHFFFAOYSA-N CCOC(=O)C1C(C(=O)c2cccs2)C1c1ccc(OCC)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZGNROOOFYPKLJH-UHFFFAOYSA-N CCOC(=O)C1C(C(=O)c2cccs2)C1c1ccc(OC)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +MJAMPGKHIZXVFJ-UHFFFAOYSA-N Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +XHJLDAHBWWMCRZ-UHFFFAOYSA-N Cc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)no1 chembl_34 3.0 gram-positive +QFLXHXZLICZABS-UHFFFAOYSA-N CCCCc1ccc(-c2nc(C)c(-c3ccnc(N)n3)s2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BMMFBTXVYBZJLF-UHFFFAOYSA-N CCCCc1ccc(-c2nc(C)c(-c3ccnc(NC#N)n3)s2)cc1 chembl_34 5.0 gram-positive +AXOQLCOZCHMODP-UHFFFAOYSA-N CCCCc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N(C)C)n3)s2)cc1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HWYJKGPJVQNUGH-UHFFFAOYSA-N CCCCc1ccc(-c2nc(C)c(-c3ccnc(-c4cccnc4)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OHGYFQDDRYOSNR-UHFFFAOYSA-N CCCCc1ccc(-c2nc(C)c(-c3ccnc(NN)n3)s2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SJBDYAIBZLZERC-UHFFFAOYSA-N CCCCc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N)n3)s2)cc1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HGGMDRLXJYHKOI-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccoc3)cc2)sc1-c1ccnc(N)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HLMRGYQLRHDBSH-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccco3)cc2)sc1-c1ccnc(N)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JXKMWDLMKYTHCN-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccsc3)cc2)sc1-c1ccnc(N)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OYPRBDPJSHHADY-UHFFFAOYSA-N Cc1nc(-c2ccc(C3=CCCC3)cc2)sc1-c1ccnc(N)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KVXWXVOVBYWBLY-UHFFFAOYSA-N Cc1nc(-c2ccc(C3=CCC(C)C3)cc2)sc1-c1ccnc(N)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NIZFAYGMVYFRIJ-UHFFFAOYSA-N Cc1nc(-c2ccc(C3=CCCCC3)cc2)sc1-c1ccnc(N)n1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HGJRASSLBNYNIC-UHFFFAOYSA-N Cc1nc(-c2ccc(C3=CCCCCC3)cc2)sc1-c1ccnc(N)n1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DTHACSWHDVGPFX-FRKPEAEDSA-N Cc1nc(-c2ccc(/C3=C/CCCCCC3)cc2)sc1-c1ccnc(N)n1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VYVIOMQWWDJCTO-UHFFFAOYSA-N Cc1nc(-c2ccc(C=C3CCCC3)cc2)sc1-c1ccnc(N)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IADTVBAQLMMORQ-UHFFFAOYSA-N Cc1nc(-c2ccc(C=C3CCCCC3)cc2)sc1-c1ccnc(N)n1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YXTOWJPGEJVNHX-VOTSOKGWSA-N Cc1nc(-c2ccc(/C=C/C3CCCC3)cc2)sc1-c1ccnc(N)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ORFTXDWHNQGKHU-BQYQJAHWSA-N Cc1nc(-c2ccc(/C=C/C3CCCCC3)cc2)sc1-c1ccnc(N)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HJNXRKCGWZYHEW-SFHVURJKSA-N Cc1c(C(=O)CSCCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +QJGWRZZPPMAXAE-KRWDZBQOSA-N Cc1c(C(=O)CSCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +WJKAQJKFZNSVOZ-INIZCTEOSA-N Cc1c(C(=O)CSCCNC(=O)[C@@H](N)C(C)C)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +DJMQFFUPCQCMKX-UHFFFAOYSA-N Cc1c(C(=O)CSCCNC(=O)c2ccc3ccccc3c2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +NZVHGWYYYUVHMO-UHFFFAOYSA-N Cc1c(C(=O)CSCCNC(=O)c2cccs2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +KEZJYCMKWOCBCG-UHFFFAOYSA-N Cc1c(C(=O)CSCCNC(=O)c2ccncc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +LUEJOLOUUGCXLO-UHFFFAOYSA-N Cc1c(C(=O)CSCCNC(=O)C2CCCCC2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +XERXYBLTJFNGAS-UHFFFAOYSA-N COc1cc(C(=O)NCCSCC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc(OC)c1OC chembl_34 5.0 acid-fast +FYOHWTHBRIMWCT-UHFFFAOYSA-N COc1ccc(C(=O)NCCSCC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +VSAFJCOHOLAVKK-UHFFFAOYSA-N Cc1c(C(=O)CSCCNC(=O)c2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +BOTQNMRJAXHSJV-UHFFFAOYSA-N Cc1c(C(=O)CSCCNC(=O)c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +QUFMHZVYWKDASS-UHFFFAOYSA-N CC(=O)NCCSCC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +WZUNCSURVNFNNZ-UHFFFAOYSA-N Cc1c(C(=O)CSCCN)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +BFPDDLFMXFGBQN-UHFFFAOYSA-N Cc1c(C(=O)CSc2nc[nH]n2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +YRWASWROTMQXHN-UHFFFAOYSA-N Cc1c(C(=O)CSc2nccs2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +BGQHQXCYEJVNLG-UHFFFAOYSA-N Cc1c(C(=O)CSc2nc3ccccc3s2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +RFOUFYQKYOFPBX-UHFFFAOYSA-N Cc1c(C(=O)CSc2nc3ccccc3[nH]2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +JVYUBXUJBIXLLO-UHFFFAOYSA-N Cc1c(C(=O)CSc2nc3ccccc3o2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +BUQSRWNJSSTRAB-UHFFFAOYSA-N COc1ccc(SCC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +MJLONSBJPKHOKZ-UHFFFAOYSA-N Cc1c(C(=O)CSc2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +JJDLEAFDTCGFHQ-UHFFFAOYSA-N Cc1ccc(SCC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 chembl_34 6.0 acid-fast +XNVLHDHZVPDOID-UHFFFAOYSA-N Cc1c(C(=O)CSc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 6.0 acid-fast +AIOKACYJTWENMF-UHFFFAOYSA-N Cc1c(C(=O)CSCCO)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +FDKNGDMEQMVMRB-UHFFFAOYSA-N Cc1c(C(=O)CNc2nc3ccccc3[nH]2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +ATOOTTCWUJAOSU-UHFFFAOYSA-N Cc1c(C(=O)CNc2nccs2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +UHIQFDFBICHPAM-UHFFFAOYSA-N Cc1c(C(=O)CN2CCN(C)CC2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +QWDAUVJIXLLDQA-UHFFFAOYSA-N Cc1c(C(=O)CN(C)C2CCCCC2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +XDSCVGLIDXNQIJ-UHFFFAOYSA-N Cc1c(C(=O)CN2CCCCC2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +GDLNNWKYOYXPGV-UHFFFAOYSA-N Cc1c(C(=O)CN(C)Cc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +LZVBETVGTSWICY-UHFFFAOYSA-N Cc1c(C(=O)CN(C)c2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +RVGVLRMJWUEBLF-UHFFFAOYSA-N Cc1ccc(N(C)CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 chembl_34 5.0 acid-fast +VEFGFYKRKLYCSJ-UHFFFAOYSA-N Cc1c(C(=O)CN(C)c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 5.0 acid-fast +JUMFMDPQOMTYRU-UHFFFAOYSA-N CCN(CC)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +PGDFFDROLRCGBE-UHFFFAOYSA-N O=C(NO)c1ccc(=O)n(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1 chembl_34, spark 5.0 gram-negative +NIFMGFBDIXMUCR-QFIPXVFZSA-N O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)CO1 chembl_34, spark 6.0 gram-negative +QVUIOMYYJBWMPV-NRFANRHFSA-N O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)O1 chembl_34, spark 6.0 gram-negative +QVUIOMYYJBWMPV-OAQYLSRUSA-N O=C(NO)[C@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)O1 chembl_34, spark 6.0 gram-negative +ULVFEMHCOXBJMW-NRFANRHFSA-N O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C(=O)N1 chembl_34, spark 5.5 gram-negative +VUVLELOWABJCNV-AWEZNQCLSA-N O=C(NO)[C@@H]1CN(c2ccc(C#CC#CCCO)cc2)C(=O)O1 chembl_34, spark 6.0 gram-negative +BBSSYBXDSOJAQN-HNNXBMFYSA-N O=C(NO)[C@@H]1CN(c2ccc(C#CC#CCCCO)cc2)C(=O)O1 chembl_34, spark 7.0 gram-negative +KJGGZFHEYYNKDF-LZWOXQAQSA-N O=C(NO)[C@@H]1CN(c2ccc(C#CC#C[C@H]3C[C@@H]3CO)cc2)C(=O)O1 chembl_34, spark 7.0 gram-negative +PMYQIOIMVDUCFX-HNNXBMFYSA-N O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)cc2)C(=O)O1 chembl_34, spark 7.25 gram-negative +CIJBEWGYIWQQOE-INIZCTEOSA-N COc1cc(C#CC#CC2CC2)ccc1N1C[C@@H](C(=O)NO)OC1=O chembl_34, spark 5.0 gram-negative +RQGVMBGGKLEDTG-HNNXBMFYSA-N O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)cc2F)C(=O)O1 chembl_34, spark 6.0 gram-negative +NOZWUZKDKBFVNG-HNNXBMFYSA-N Nc1cc(N2C[C@@H](C(=O)NO)OC2=O)ccc1C#CC#CC1CC1 chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +KEPWJXINCBIWDT-HNNXBMFYSA-N O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)c([N+](=O)[O-])c2)C(=O)O1 chembl_34, spark 7.0 gram-negative +LMMNMYIURWAKDB-HNNXBMFYSA-N O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)c(F)c2)C(=O)O1 chembl_34, spark 8.0 gram-negative +VRWZLXJTWSGKHG-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(-c2cccc(C(=O)O)c2)ccc1OC.O=C(O)C(F)(F)F chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +KQGRJTMRAQWNLV-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC chembl_34, spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +JWVDWFCWBCLOMI-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1.O=C(O)C(F)(F)F chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +ODNFWKZGOQDLPQ-UQKRIMTDSA-N CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC chembl_34 6.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ODNFWKZGOQDLPQ-PFEQFJNWSA-N CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC chembl_34 8.0 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +OKJCHFXBCVXSIZ-AWEZNQCLSA-N CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1 chembl_34, spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +OKJCHFXBCVXSIZ-CQSZACIVSA-N CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +MUUCGSVEZHLUSR-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2C(=O)O)ccc1OC chembl_34, spark 4.5 [] [] ['Alkaloids'] gram-negative +VURCFSOLNXCMTN-UHFFFAOYSA-N Clc1ccc(-c2nnc3cncc(OCCc4ccccc4)n23)cc1 chembl_34, spark 4.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MQZGCOBUGMRFTJ-DFKUXCBWSA-N NC(=S)N/N=C1\CSC(n2nc(-c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c(O)c2-c2cccc([N+](=O)[O-])c2)=N1 chembl_34 5.0 acid-fast +HOCASCFYTCYKTK-DFKUXCBWSA-N NC(=S)N/N=C1\CSC(n2nc(-c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(O)c2-c2cccc([N+](=O)[O-])c2)=N1 chembl_34 5.0 acid-fast +LMDKPLDKDNHDCD-DFKUXCBWSA-N NC(=S)N/N=C1\CSC(n2nc(-c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(O)c2-c2ccc([N+](=O)[O-])cc2)=N1 chembl_34 5.0 acid-fast +WFBJTIKDOANUHL-DFKUXCBWSA-N NC(=S)N/N=C1\CSC(n2nc(-c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c(O)c2-c2ccc([N+](=O)[O-])cc2)=N1 chembl_34 4.0 acid-fast +IODGAGATUUKIAV-WEMUVCOSSA-N NC(=S)N/N=C1\CSC(n2nc(-c3cn(-c4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)c(O)c2-c2ccc(Cl)cc2)=N1 chembl_34 4.0 acid-fast +NLYXSUFZVACVQQ-STKMKYKTSA-N NC(=S)N/N=C1\CSC(n2nc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(O)c2-c2ccc(Cl)cc2)=N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NQBJJRCFCKAEMD-JXMROGBWSA-N COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc(OCCCN(C)C)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GJXVTTHRPLFJHS-UHFFFAOYSA-N COC(=O)c1ccc(OC=C(C)C)cc1 chembl_34 4.5 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +HAIDTZVWRVZQFF-UHFFFAOYSA-N C=C(C)COc1ccc(C(=O)OC)cc1CO chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +VEPXKDOQJWWZRE-UHFFFAOYSA-N C=C(C)COc1ccc(C(=O)OC)cc1C=O chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +OQLLGLMRINQAND-UHFFFAOYSA-N COC(=O)c1ccc(OC=C(C)C)c(CO)c1 chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids', 'Terpenoids'] fungi +RXWBAFQGEKOTMU-SWACZAGFSA-N CC(C)=C/C=C/C=C1\CCOC1=O chembl_34 5.0 [] ['Monoterpenoids'] ['Terpenoids'] fungi +JPFWXYHSHUIUDU-GXTWGEPZSA-N CC(=O)OCC1=C[C@@]2(CC=C(C)C)C(=O)O[C@H]2C1 chembl_34 4.5 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] fungi +UGNVBODTSYDQPO-CMPLNLGQSA-N CC(C)=CC[C@@]12C=C(CO)C[C@@H]1OC2=O chembl_34 4.5 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] fungi +PRXUROGWHNGIOJ-UHFFFAOYSA-N CC1=CC=C(CC2CCOC2=O)C(=O)OC1 chembl_34 5.0 [] [] [] fungi +JTSCFAASGVXBPT-AYBZRNKSSA-N C=C[C@@]1(C)CCc2c3c(cc(O)c2[C@@H]1O)C(C)(C)[C@H](O)CC3 chembl_34 5.0 4.0 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JTSCFAASGVXBPT-SUMDDJOVSA-N C=C[C@@]1(C)CCc2c3c(cc(O)c2[C@H]1O)C(C)(C)[C@H](O)CC3 chembl_34 4.0 5.0 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +AURMIPBPIOKVRR-BIGGFVEDSA-N C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)[C@H](O)CC[C@]3(O)[C@H]2CC1 chembl_34 4.0 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +CTJHIWATLDAYJJ-BIGGFVEDSA-N C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CC[C@@H](O)[C@]3(O)[C@H]2CC1 chembl_34 5.0 4.0 4.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KBKYGXGZKGWZIJ-IPMKNSEASA-N C=C[C@]1(C)C=C2C(=O)C=C3C(C)(C)CCC[C@]3(O)[C@@]2(O)CC1 chembl_34 5.0 4.0 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +XEPZBLVFVODCNB-IBGZPJMESA-N C=C[C@@]1(C)CCc2c(c(O)cc3c2CCCC3(C)C)C1 chembl_34 5.0 5.0 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +AGYWAEBSOUKZJQ-NEPJUHHUSA-N CCCCCCCCC[C@H](O)[C@@H](C)N chembl_34 5.0 5.0 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] fungi +VXQKRERKPNSAKY-NEPJUHHUSA-N CCCCCCCCC[C@H](O)[C@H](N)CO chembl_34 5.0 5.0 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] fungi +ZBHUQOWXSBUHBI-UHFFFAOYSA-N COc1ccc(-n2c(-c3cn(-c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LWNBKWHMDMJLQN-UHFFFAOYSA-N O=C1C(c2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)C(O)N(c2ccccc2)C(=S)N1c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VFVNSJFCJAJTBH-VIZOYTHASA-N Sc1nncn1/N=C/c1cn[nH]c1-c1ccccc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DAKZWTBXQJXNHE-BYYHNAKLSA-N CC(=O)Nc1ccc(/N=N/c2c(N)nn3c(-c4ccccc4Cl)c(C#N)c(=O)[nH]c23)cc1 chembl_34 4.0 gram-positive +MHZAMDNCYJASBB-UHFFFAOYSA-N O=C1CSC(N2N=C(c3ccccc3[N+](=O)[O-])CC2c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)=N1 chembl_34 5.0 gram-negative +HVZNUCWNFCJBLA-UHFFFAOYSA-N O=C1c2ccccc2NC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1c1ccc(Cl)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CCLTUSHXHIFCBS-UHFFFAOYSA-N Nc1ccc2nc(Cl)c(-c3cc(-c4ccccc4)nn3C(=O)O)cc2c1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WDBPCUWDOLNWJO-UHFFFAOYSA-N O=C(O)n1nc(-c2ccccc2)cc1-c1cc2ccccc2nc1Cl chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LYRWGRBRDLBRSB-YBEGLDIGSA-N C/C(=N/NC(=O)c1ccc(-n2cccc2)cc1)C(N)=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WMAGLIMKJVFEAR-KOEQRZSOSA-N COc1ccc(NC(=O)/C(C)=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HXGFCBHSWZZPBI-CVKSISIWSA-N C/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)C(=O)Nc1c(Cl)cccc1Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UELIYXVKWFHRCR-PCLIKHOPSA-N C/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)C(=O)Nc1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IYRKBHMTVNPYJP-JJIBRWJFSA-N C/C(CCC(=O)Nc1ccccc1)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UTOIFWVQKJVDTK-PCLIKHOPSA-N C/C(CCC(=O)Nc1ccccc1F)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BRDMZKMMOWTUCB-PCLIKHOPSA-N C/C(CCC(=O)Nc1cccc(F)c1)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZTTYZVHUDVYQSN-PCLIKHOPSA-N C/C(CCC(=O)Nc1ccc(F)cc1)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 6.0 [] [] [] acid-fast +WEIWXBXQCAPJSU-KOEQRZSOSA-N COc1ccccc1NC(=O)CC/C(C)=N/NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JCWYCBRYIGDEKD-CVKSISIWSA-N C/C(CCC(=O)Nc1cc(Cl)cc(Cl)c1)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PUKLAOACJXDIKU-PCLIKHOPSA-N C/C(CCC(=O)Nc1ccc(Cl)cc1)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CPCLILRIKYKUOM-PCLIKHOPSA-N C/C(CCC(=O)Nc1cccc(Cl)c1)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KVJWVAAFOAWLEE-PCLIKHOPSA-N C/C(CCC(=O)Nc1ccccc1Cl)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DSQPPQBWLIMGKZ-PCLIKHOPSA-N C/C(CCC(=O)Nc1cccc(Br)c1)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SKTMXWAZRXLJQE-PCLIKHOPSA-N C/C(CCC(=O)Nc1ccc(Br)cc1)=N\NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 [] [] [] acid-fast +RGCGEAUPLNMFMS-ZMOGYAJESA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1cc(Br)cc(Br)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KXMSUPGFZZPIFI-OEAKJJBVSA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1ccccc1F chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QEHZZMRHGWJBLP-OEAKJJBVSA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1ccc(F)cc1 chembl_34 5.0 [] [] [] acid-fast +MCFZYENLOFDCMS-OEAKJJBVSA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1cccc(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OSAVHSKGJOGZBY-HZHRSRAPSA-N COc1cccc(NC(=O)/C(C)=N/NC(=O)c2ccc(-n3cccc3)cc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QYVAESRPUPCLEI-HZHRSRAPSA-N COc1ccc(NC(=O)/C(C)=N/NC(=O)c2ccc(-n3cccc3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XGOHGTQGDHBCGM-ZMOGYAJESA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DWULQSDMBKVAME-ZMOGYAJESA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1c(Cl)cccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VNPFBTZHOWHKBS-OEAKJJBVSA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1ccc(Br)cc1 chembl_34 6.0 [] [] [] acid-fast +LOPIOLQPMINGPF-OEAKJJBVSA-N C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1cccc(Br)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SPIVMHAGTHFLMO-OCAGQIGWSA-N CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21 chembl_34 5.0 ['Monacolins and Monacolin derivatives'] ['Cyclic polyketides'] ['Polyketides'] acid-fast +KMKGWDKDIBLVPR-GIWKVKTRSA-N NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCc1cccc2ccccc12)C(=O)c1ccc2ccccc2c1 chembl_34 5.0 5.0 ['Dipeptides', 'Polyamines'] ['Ornithine alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BCXFQWXAIJAFMR-LRHLLKFHSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCc1cccc2ccccc12)C(=O)c1ccc2ccccc2c1 chembl_34 5.0 5.0 ['Dipeptides', 'Polyamines'] ['Ornithine alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +QYYCWLATIVAEEE-AKHFZODUSA-N NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCc1cccc2ccccc12)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 5.0 [] [] [] gram-positive +BECKHXCJXXDMRN-WEASNXJDSA-N NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 5.0 [] [] [] gram-positive +OOHNDBWWRKQBLY-VVJJCUTFSA-N NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCc1ccc(-c2ccccc2)cc1)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +HMQUQHDVLMXWQO-XZYLUVRISA-N NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +GKKHTWXNSUVKBK-ZVVJGQSGSA-N CC(C)(C)c1ccc(CNC(=O)CN(C[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +PGJABOOIFMZHJM-GBFAARMXSA-N NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OLOXSKDQCDVRIC-PJZHTFIZSA-N NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +PSJQFDPRVDMYBQ-IQDIIPGHSA-N NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 5.0 [] [] ['Terpenoids'] gram-positive +JZSLWQRWKSWBOM-VBSVUBQSSA-N NCCCC[C@H](NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 5.0 [] [] ['Terpenoids'] gram-positive +IPFVBASJXVALID-CBSVMXMOSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)NCC12CC3CC(CC(C3)C1)C2)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 5.0 [] [] ['Terpenoids'] gram-positive +HVSLXWZBVLOWPD-MHZLTWQESA-N NCCCC[C@H](N)CN(CC(=O)NCc1cccc2ccccc12)C(=O)c1ccc2ccccc2c1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +AZSVBGXXAIZGAY-PMERELPUSA-N NCCCC[C@@H](CN(CC(=O)NCc1cccc2ccccc12)C(=O)CCCN)NC(=O)c1ccc2ccccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BTXBETBEKXAOJM-OFJPSDSPSA-N CCCC[C@@H](C)[C@@H]1[C@@H]2C=C[C@H]3[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3[C@]1(C)OC2=O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +ZLDQEPMFWJQWSR-UHFFFAOYSA-N Cn1c(NCCc2ccc(-c3ccc(F)cc3)cc2)nc2cc(Cl)ccc2c1=O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +SKDHCACESOQNFE-UHFFFAOYSA-N C=Cc1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2 chembl_34 6.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +DTERGCNTHRPYJW-UHFFFAOYSA-N C#Cc1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2 chembl_34 7.0 [] [] [] gram-positive +HQUUZLUOEQDKAR-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3ccc(F)cc3O2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MXROKUANXUBPGQ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3ccc(I)cc3O2)c1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +QTIUICUFGSFBAL-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3ccc(Br)cc3O2)c1F chembl_34 6.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KTAITVXLASKFLJ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3cc(Cl)c(Cl)cc3O2)c1F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WKKDFALCIQPSMS-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2ccc3c(c2)OCCO3)c1F chembl_34 4.0 [] [] [] gram-positive +NQYNNXFPDWMYQW-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3ccccc3C2)c1F chembl_34 4.0 [] [] [] gram-positive +IXPAXJHBJOPCMU-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CCc3ccccc3O2)c1F chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CSSOVHUJYDFRBT-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3ccc([N+](=O)[O-])cc3O2)c1F chembl_34 6.0 gram-positive +HRFJDXOYJXTOHD-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3ccc(N)cc3O2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LIXJEDYBEBTEJV-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2COc3ccc(C(F)(F)F)cc3O2)c1F chembl_34 6.0 [] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +CPBXVUMNRJTINE-UHFFFAOYSA-N N#Cc1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CTYGQQDNUSRRMA-UHFFFAOYSA-N COC(=O)c1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LWCAQKWKJNZBJT-UHFFFAOYSA-N COc1ccc(CNC(=O)c2ncc([N+](=O)[O-])n2C)cc1 chembl_34 4.0 gram-positive +XOPDSRULIATHQU-UHFFFAOYSA-N COc1cccc(CNC(=O)c2ncc([N+](=O)[O-])n2C)c1 chembl_34 4.0 gram-positive +ODUNXFWZCCVAFI-UHFFFAOYSA-N CC(NC(=O)c1ncc([N+](=O)[O-])n1C)c1ccc(F)cc1 chembl_34 4.0 gram-positive +HUNMZWDXVGKVQM-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1C(=O)NCc1ccccn1 chembl_34 4.0 gram-positive +WCKBHQNRWZEDOD-UHFFFAOYSA-N CN(C)C(=O)c1ncc([N+](=O)[O-])n1C chembl_34 4.0 gram-positive +GDJTYEXLQOQIMW-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1C(=O)N1CCOCC1 chembl_34 4.0 gram-positive +GYJYWIJMNWCIQV-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1C(=O)N1CCCC1 chembl_34 4.0 gram-positive +IVIJYQMVOHRBCJ-UHFFFAOYSA-N O=C(NCc1ccc(F)cc1)c1ncc([N+](=O)[O-])[nH]1 chembl_34 5.0 gram-positive +UJSHLQLJZSPXRC-UHFFFAOYSA-N O=C(NCc1ccc(OC(F)(F)F)cc1)c1ncc([N+](=O)[O-])[nH]1 chembl_34 5.0 gram-positive +MWEWRMCDIKEOFC-UHFFFAOYSA-N O=C(NCc1cccc(OC(F)(F)F)c1)c1ncc([N+](=O)[O-])[nH]1 chembl_34 5.0 gram-positive +VKRYMMDLHSLXBJ-UHFFFAOYSA-N CC(NC(=O)c1ncc([N+](=O)[O-])[nH]1)c1ccc(F)cc1 chembl_34 5.0 gram-positive +QMHHUASLEMAAHL-UHFFFAOYSA-N Cc1ccc(CCNC(=O)c2ncc([N+](=O)[O-])[nH]2)cc1 chembl_34 5.0 gram-positive +APDKDYNDFHKUBN-UHFFFAOYSA-N O=C(NCc1ccccn1)c1ncc([N+](=O)[O-])[nH]1 chembl_34 6.0 gram-positive +GWMFDPGTHLYUHK-UHFFFAOYSA-N CN(C)C(=O)c1ncc([N+](=O)[O-])[nH]1 chembl_34 6.0 gram-positive +BVTJXFCMSYPKJL-UHFFFAOYSA-N O=C(c1ncc([N+](=O)[O-])[nH]1)N1CCOCC1 chembl_34 6.0 gram-positive +QKTITHDFFQNINQ-UHFFFAOYSA-N O=C(c1ncc([N+](=O)[O-])[nH]1)N1CCCC1 chembl_34 6.0 gram-positive +CDRZRHVVRYSBPD-UHFFFAOYSA-N O=C(NC1CC1)c1ncc([N+](=O)[O-])[nH]1 chembl_34 6.0 gram-positive +DWTHOJITKVARCN-UHFFFAOYSA-N O=C(NC1CCCCC1)c1ncc([N+](=O)[O-])[nH]1 chembl_34 5.0 gram-positive +BBPLAZOIVLTQNM-UHFFFAOYSA-N NC(=O)c1ncc([N+](=O)[O-])[nH]1 chembl_34 6.0 gram-positive +YNMDBBPYXIJVFD-UHFFFAOYSA-N CNC(=O)c1ncc([N+](=O)[O-])[nH]1 chembl_34 6.0 gram-positive +UOGBKZHLOGHDJD-UHFFFAOYSA-N O=C(NCCO)c1ncc([N+](=O)[O-])[nH]1 chembl_34 5.0 gram-positive +RPYPRRCXFVWOQC-UHFFFAOYSA-N CN(CCO)C(=O)c1ncc([N+](=O)[O-])[nH]1 chembl_34 5.5 gram-positive +ZFFCQNLWZCAFAM-UHFFFAOYSA-N CN(C)C(=O)c1nc([N+](=O)[O-])cn1Cc1ccc(OC(F)(F)F)cc1 chembl_34 4.0 gram-positive +AIPYROBBVHBOBD-UHFFFAOYSA-N O=C(NO)c1nc([N+](=O)[O-])cn1Cc1ccc(OC(F)(F)F)cc1 chembl_34 5.0 gram-positive +CIKGZILEDVKPQE-UHFFFAOYSA-N Cc1ncc(-c2cc(=O)n3nc(C)c(-c4ccc(Cl)cc4)c3[nH]2)c(C)n1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QHODKBOETMGJQI-UHFFFAOYSA-N COCc1cc(=O)n2nc(C)c(-c3ccccc3OC)c2[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ICNSROAOFIIIIM-UHFFFAOYSA-N COCc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NTQXJLDTDVDSFN-UHFFFAOYSA-N CCCc1cc(=O)n2nc(C)c(-c3ccc(OC)cc3)c2[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UYPCVFBHDSUYSS-UHFFFAOYSA-N Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UCNZBUKKRNGBSJ-UHFFFAOYSA-N Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCC3 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SBLLJHHUWNVYDW-UHFFFAOYSA-N CN(C(=O)c1cccc(Cl)c1)c1nc(-c2ccccc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ANULOFREQGYHCF-UHFFFAOYSA-N Cc1nn(C(C)CNC(=O)C2(c3ccc(Cl)cc3)CCOCC2)c(C)c1C chembl_34 4.0 [] [] [] acid-fast +HELAHDTVMYQYPZ-UHFFFAOYSA-N Clc1ccc(C2=CSC3=NN=C(SCc4ccccn4)C23)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DRZYTDSZSHVMBD-UHFFFAOYSA-N C=CCN1CC(c2nc3ccccc3n2Cc2cccc(Cl)c2)CC1=O chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +AONPIOZMEQYYBK-UHFFFAOYSA-N C=C(C)Cn1c(S)nnc1CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IXXAAHAELMOIDS-MOSHPQCFSA-N COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1ccc(C)cc1OC chembl_34 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +CCRNTWKJEGDFHW-UHFFFAOYSA-N CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCc1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IABMWESSRAAVQJ-UHFFFAOYSA-N COc1ccc(-n2c(-c3ccc(Br)cc3)cc3c2CC(C)(C)CC3=O)c(OC)c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YXKOJAUBOMEZRK-UHFFFAOYSA-N C=CCn1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O chembl_34 4.0 [] [] [] acid-fast +DGBPNKHBNYQGLD-KEBDBYFISA-N C/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GKVNDCOBHVFRFM-UHFFFAOYSA-N CN1C(=O)C2C(N=C(Oc3ccc(Cl)cc3)N2Cc2cccc(F)c2)N(C)C1=O chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +PPACHXJPCSORHE-UHFFFAOYSA-N CCCc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZYSNZAHLHRYOLQ-UHFFFAOYSA-N Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YIECYWQXYMAJPD-UHFFFAOYSA-N COc1ccc(-n2c(SC)nnc2-c2ccc(Cl)cc2)c(OC)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UGCOTHPOEJCEBQ-UHFFFAOYSA-N COc1ccc(C(CNS(=O)(=O)N2CCCC2)c2c[nH]c3ccccc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MGSNFEPBYBCMNL-UHFFFAOYSA-N Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccc(Cl)cc1 chembl_34 4.0 acid-fast +IFMDZQHEIWLBBO-UHFFFAOYSA-N O=C(CSc1nc2cc(Cl)ccc2s1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IXFLMMJCOTVRLK-UHFFFAOYSA-N O=C(C1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1F)c1ccc(Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RBNUSAGUYOROAL-LVZFUZTISA-N O=C1C/C(=N\c2ccc(Cl)cc2)SC1Cc1ccc(Cl)cc1 chembl_34 4.0 [] [] [] acid-fast +FNTBPYIGWYBUBM-YVLHZVERSA-N O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XNGXGYLVLVGIGJ-UHFFFAOYSA-N Clc1cccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)c1 chembl_34 4.0 [] [] [] acid-fast +HPLUYJOCUCXWLK-UHFFFAOYSA-N O=S(=O)(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RAOLOGDQERKFEE-NTUHNPAUSA-N O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LIMHHSSTHDLDPY-UHFFFAOYSA-N O=C(Cc1noc(-c2ccncc2)n1)Nc1cc(Cl)cc(Cl)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CRXVMJTZTUHFHS-UHFFFAOYSA-N CCOc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NIGHNAUTBZCMIT-UHFFFAOYSA-N CCCOc1ccc2c(c1)sc1ncc(NC(=O)c3ccc(Cl)cc3)c(=O)n12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YATKXFXHBZCKHB-UHFFFAOYSA-N O=C(OC(Cn1cccc1)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DMRFJRIEMVRPMC-UHFFFAOYSA-N O=C(OC(Cc1ccccc1)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RMVSYBKSIWTOER-HSZRJFAPSA-N O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)O[C@H](Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 5.0 acid-fast +ZUBYKYJPLHBITH-RUZDIDTESA-N O=C(O[C@H](Cn1ccnc1)c1cccc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RSZOCWCJPUXRRA-HHHXNRCGSA-N O=C(O[C@H](Cn1ccnc1)c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QSNSCHSBRJMBCN-OAQYLSRUSA-N O=C(O[C@H](Cn1ccnc1)c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34 5.0 acid-fast +MFXOXOWBOFZYQM-OAQYLSRUSA-N O=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XUYLYHDENYRJMD-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BRKYOMQMXXORPX-OAQYLSRUSA-N O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZZURCWAXTBDUDA-OAQYLSRUSA-N O=C(O[C@H](Cn1ccnc1)c1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +STEKVBCDKBFAFO-OAQYLSRUSA-N O=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] fungi +YNQKQNLALVYYHR-OAQYLSRUSA-N O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GCXOJSSBLOSPBR-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 chembl_34 5.0 5.0 fungi +ULTWFVLLKPONPF-OAQYLSRUSA-N O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 chembl_34 4.0 acid-fast +UTLIWAZSOYEKIX-LJQANCHMSA-N O=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DYHUDZCDPDORKL-LJQANCHMSA-N O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +OMXCIRVMHPGVCD-HXUWFJFHSA-N CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c2ccc(F)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VGMALTZKZBKZCN-QGZVFWFLSA-N O=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IAYURHVUHOVFID-QGZVFWFLSA-N O=C(NCCCn1ccnc1)O[C@H](Cn1ccnc1)c1ccc(F)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +CKJVIBVILZSEOQ-OQKWZONESA-N CO/N=C(\c1ccc(Cl)cc1)c1c(C)nn(-c2ccc(Cl)cc2)c1O chembl_34 5.0 [] [] [] acid-fast +JSPAADSWTGTNDA-HEHNFIMWSA-N CO/N=C(\c1ccc(Cl)cc1)c1c(C)nn(-c2ccccc2)c1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZUBAXAGCVBCSAX-OUKQBFOZSA-N Cc1nn(-c2ccccc2)c(O)c1C(=O)/C=C/c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FIJQGLSHDKDBEN-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc2ccccc2c1 chembl_34 5.0 [] [] [] acid-fast +JMMPHCKKMFBETL-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(O)c1C(=O)c1cccs1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DUPLIMBOOZXMQI-UHFFFAOYSA-N Cc1nn(-c2ccc(F)cc2)c(OC(=O)c2ccccc2)c1C(=O)c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +QTLYZWBEQDCWDP-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(O)c1C(=O)c1cccc(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KZGVRGZLCUDNAB-UHFFFAOYSA-N Cc1ccccc1C(=O)c1c(C)nn(-c2ccccc2)c1O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HOLYTXHNBXAEKL-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FURRINGIBZSNSY-FMCGGJTJSA-N Cc1cc(/C=N\OCc2ccc(Cl)cc2)c(C)n1-c1ccc(F)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JAEHFDSDOAJVGL-UHFFFAOYSA-N Cc1ccc(-n2nc(C)c(C(=O)c3ccc(Cl)cc3)c2O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FNHYJXAIMJDPTG-UHFFFAOYSA-N Cc1nn(-c2ccc(Br)cc2)c(O)c1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CLFDPPWRTOQFQM-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)c1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ONYXLSXCNVGICW-UHFFFAOYSA-N CC(C)c1nn(-c2ccc(Cl)cc2)c(O)c1C(=O)c1ccc(Cl)cc1 chembl_34 4.0 [] [] [] acid-fast +AYGHLPCCGFNUOB-UHFFFAOYSA-N CC(C)c1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UWQVVNBBYKHFJH-UHFFFAOYSA-N Cc1nn(-c2ccc(F)cc2)c(O)c1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PAYUZNASXZTNFC-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MXUDACDLCWMNPA-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KPOHUNRFFCQAAF-VBKFSLOCSA-N CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CCNCC1C(=O)c1ccco1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +AGZIFZYCKASIQT-FMQUCBEESA-N CNCCC/C(=C1\C(=O)N(c2ccc(Cl)cc2)N=C1C)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XCLKTEIUMJYQIQ-UHFFFAOYSA-N Cc1n[nH]c(C)c1CCc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +NZQLHYRMUSPLND-UHFFFAOYSA-N COCc1nn2c(=O)cc(CCc3c(C)n[nH]c3C)[nH]c2c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LUZVVSUHHPQQKZ-UHFFFAOYSA-N Cc1cccc(-c2nn3c(=O)cc(CCc4c(C)n[nH]c4C)[nH]c3c2C)c1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +TUFZEVSICIKOHH-UHFFFAOYSA-N Cc1nn2c(=O)cc(Cc3ccsc3)[nH]c2c1-c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +COTMNLCCVFNFGK-UHFFFAOYSA-N COc1ccc(-c2cnn3c(=O)c4c([nH]c23)CCCC4)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MVUAOTPSWKNNMQ-UHFFFAOYSA-N CCCc1cc(=O)n2nc(C)c(-c3ccc(OC)c(OC)c3)c2[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DUOVZTVVVGHPPX-UHFFFAOYSA-N Cc1c(-c2cccc(Cl)c2)nn2c(=O)cc(CCCN3CCOCC3)[nH]c12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CCNXADDJZXBOAO-RVJHGSGOSA-N COc1c(N2C[C@@H]3CCCN(CCCCCCCCCCCCOC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6O[C@H](CN)[C@@H](O)C[C@H]6N)[C@@H](N)C[C@H]5N)[C@H](O)[C@@H](N)[C@@H]4O)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NIRGPQFCDPYXAL-NEMPMVGESA-N COc1c(N2C[C@@H]3CCCN(CCCCCCCCCCCCO[C@H]4[C@@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6O[C@H](CN)[C@@H](O)C[C@H]6N)[C@@H](N)C[C@H]5N)O[C@H](CO)[C@@H](O)[C@@H]4N)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WWCGJRWDHOVHJB-HRMAIHQQSA-N COc1c(N2C[C@@H]3CCCN(CCCCCCCCCCCCO[C@@H]4[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](N)[C@H]5O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SGXZHQLDCQIVMV-VXGBXAGGSA-N CCCCCCCCC[C@H]1OC(=O)C[C@H]1O chembl_34 4.0 [] [] ['Polyketides'] gram-positive +NOSYWYYBOOZFKS-GFCCVEGCSA-N CCCCCCCCC[C@@H]1C=CC(=O)O1 chembl_34 4.0 ['Miscellaneous polyketides'] ['Miscellaneous polyketides'] ['Polyketides'] gram-positive +FXQGGQUWZHGTKD-LBPRGKRZSA-N CCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O chembl_34 4.0 ['Paraconic acids and derivatives'] ['Fatty acyls'] ['Fatty acids'] gram-positive +FXQGGQUWZHGTKD-GFCCVEGCSA-N CCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O chembl_34 4.0 ['Paraconic acids and derivatives'] ['Fatty acyls'] ['Fatty acids'] gram-positive +SLQVVNFTCYVCPB-INIZCTEOSA-N CCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O chembl_34 4.5 ['Paraconic acids and derivatives'] ['Fatty acyls'] ['Fatty acids'] gram-positive +SLQVVNFTCYVCPB-MRXNPFEDSA-N CCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O chembl_34 4.5 ['Paraconic acids and derivatives'] ['Fatty acyls'] ['Fatty acids'] gram-positive +SYVOXIHVISVSED-SFHVURJKSA-N CCCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O chembl_34 4.5 ['Paraconic acids and derivatives'] ['Fatty acyls'] ['Fatty acids'] gram-positive +NNXQMQBNCJBAAK-HZPDHXFCSA-N CCCCCCCCCCCCC[C@H]1OC(=O)C[C@H]1O chembl_34 4.0 [] ['Fatty acyls'] ['Fatty acids'] gram-positive +VXYITLXRBYCEBM-MRXNPFEDSA-N CCCCCCCCCCCCC[C@@H]1C=CC(=O)O1 chembl_34 4.0 [] [] ['Fatty acids'] gram-positive +OMTITDXJXZNMTH-UONOGXRCSA-N C=C[C@H]1CC(=O)O[C@@H]1CCCCCCCCC chembl_34 4.0 ['Paraconic acids and derivatives'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OXKHYJRSFCNTPE-ZWKOTPCHSA-N C=C[C@H]1CC(=O)O[C@@H]1CCCCCCCCCCCCC chembl_34 4.0 ['Paraconic acids and derivatives'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ZOZVMQGVRDVZLD-IBGZPJMESA-N CCCCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O chembl_34 5.0 ['Paraconic acids and derivatives'] ['Fatty acyls'] ['Fatty acids'] gram-positive +WCYJMWVAXYZAEZ-UHFFFAOYSA-N Clc1ccc(-c2nnn(CCCSc3nc4ccccc4o3)n2)cc1 chembl_34 6.0 [] [] [] fungi +VMCGMMJFLZWZED-UHFFFAOYSA-N Clc1ccccc1-c1nnn(CCCSc2nc3ccccc3o2)n1 chembl_34 6.0 [] [] [] fungi +MKZUGSPKAYXMHH-UHFFFAOYSA-N CCc1ccc(CC(C)C)c(=O)o1 chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +MGLYOXCODWYDGM-SSDOTTSWSA-N CC[C@@H](C)c1ccc(C)c(=O)o1 chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +SGBVQGMWPRFHKS-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)O)oc1=O chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +YLTBUTSTBPLRGO-UHFFFAOYSA-N CCc1ccc(CC(C)(C)O)c(=O)o1 chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +PFHBQBOWTMLEJD-MRVPVSSYSA-N CCc1ccc([C@H](C)CC)oc1=O chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +AWDPFCOZJFKDOX-UHFFFAOYSA-N COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2)cc1 chembl_34 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NWVJCAWPBRKQRF-UHFFFAOYSA-N COc1ccc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(OC)cc2OC)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HKBXGYLZIOBALE-UHFFFAOYSA-N COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccccc2)cc1 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VWIQQLJRDDTDBU-UHFFFAOYSA-N COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HBGKGQRTCGPEIO-UHFFFAOYSA-N COc1cc(CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)cc(OC)c1OC chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IWITZFCVWARFCI-UHFFFAOYSA-N COc1cc2nc(SCc3cc(OC)c(OC)c(OC)c3)n(-c3ccccc3)c(=O)c2cc1OC chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OGARDDRQZFFEEV-UHFFFAOYSA-N COc1cc2nc(SCc3cc(OC)c(OC)c(OC)c3)n(-c3ccc(Cl)cc3)c(=O)c2cc1OC chembl_34 5.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OSUKXDXDUVHKTJ-UHFFFAOYSA-N COc1cc2nc(SCc3cc(OC)c(OC)c(OC)c3)n(Cc3ccccc3)c(=O)c2cc1OC chembl_34 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +KPNLORYOYVXSHO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cccc(O)c2)s1 chembl_34 4.5 4.0 gram-positive +KAYNEGJVZBADGG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ccccc2O)s1 chembl_34, spark 5.0 6.0 gram-negative +JTBICCRXNLOAJW-DEOSSOPVSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] [] gram-negative +PHMKMJLEKMJONA-SFHVURJKSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NZXGUOUUAFXHMN-INIZCTEOSA-N CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)SCC(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +APAABAUIYLDCQO-QFIPXVFZSA-N O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PRPHFDLZLIQMOX-INIZCTEOSA-N O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SENGHGOCDDNVFH-AWEZNQCLSA-N CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)SCC(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WHFLGXHMMVANHZ-SFHVURJKSA-N CSCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)SCC(=O)O chembl_34 5.0 [] [] [] gram-negative +JYHICKNSBGBRHY-LBPRGKRZSA-N CSCC[C@H](NC(=O)Cc1ccccc1)C(=O)SCC(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IMMYGLVCTZCNDL-NSHDSACASA-N CSCC[C@H](NC(=O)c1ccccc1)C(=O)SCC(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RFBZHGSTQUHNEK-UHFFFAOYSA-N O=C(O)CSC(=O)c1ccc(NC(=O)OCc2ccccc2)cc1 chembl_34 5.0 [] [] [] gram-negative +IKKRMUUUUSSHBI-XYOKQWHBSA-N COC(=O)CN/C=C1/C(=O)C=Cc2ccccc21 chembl_34 4.0 4.0 4.0 [] [] [] fungi +JAXRKGYBDWXOJM-USFUQUAPSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCc3ccc4ccccc4c3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCCCc2ccc3ccccc3c2)[C@@H]1O chembl_34 6.0 5.0 [] [] [] gram-positive +FBBZKZHJNQDDLV-USFUQUAPSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCCCc2ccc3ccccc3c2)[C@@H]1OCCCc1ccc2ccccc2c1 chembl_34 6.0 5.0 [] [] [] gram-positive +GGAAOWZSJGLYDJ-WDEZDRLDSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1OCCCCCCCCC chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Carbohydrates'] gram-positive +PIVFIPCUETYOKC-CWMPKMHISA-N C=CCO[C@H]1O[C@H](CN)[C@@H](OCc2ccc3ccccc3c2)[C@H](OCc2ccc3ccccc3c2)[C@H]1N chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BDCOFURHNMQUTQ-JSMUHSIHSA-N C=CCO[C@H]1O[C@H](CN)[C@@H](OCCCc2ccc3ccccc3c2)[C@H](OCCCc2ccc3ccccc3c2)[C@H]1N chembl_34 5.0 4.0 [] [] [] gram-positive +QFHNKUFGMROQAW-ACFIUOAZSA-N C=CCO[C@H]1O[C@H](CN)[C@@H](OCCCCCCCCC)[C@H](OCCCCCCCCC)[C@H]1N chembl_34 5.0 4.0 [] [] ['Alkaloids', 'Fatty acids'] gram-positive +TUTXIZVOJIDGSV-XXVOEFFYSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OC[C@H](O)CN=[N+]=[N-])O[C@H](CN)[C@H]1OCCCCCCCCC chembl_34 6.0 4.0 gram-positive +GFPIFCSJTGRBNB-XXVOEFFYSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OC[C@H](O)CN)O[C@H](CN)[C@H]1OCCCCCCCCC chembl_34 6.0 5.0 [] [] ['Fatty acids'] gram-positive +GFPIFCSJTGRBNB-IRCHXDIHSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OC[C@@H](O)CN)O[C@H](CN)[C@H]1OCCCCCCCCC chembl_34 6.0 5.0 [] [] ['Fatty acids'] gram-positive +WBYSTQAASJXKBB-OPXRZNSBSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CO)O[C@H](CN)[C@H]1OCCCCCCCCC chembl_34 6.0 4.5 [] ['Glycerolipids'] ['Fatty acids'] gram-positive +KCVRFYFBQCKUJI-GMNMZGTKSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCO)O[C@H](CN)[C@H]1OCCCCCCCCC chembl_34 6.0 5.0 [] [] ['Fatty acids'] gram-positive +HVKHLSVYTWRGQR-RRMDDZSCSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCCO)O[C@H](CN)[C@H]1OCCCCCCCCC chembl_34 6.0 5.0 [] [] ['Fatty acids'] gram-positive +LAAJLOMUFBPEJD-GMNMZGTKSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCN)O[C@H](CN)[C@H]1OCCCCCCCCC chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AZGISQMUDDLOQC-RRMDDZSCSA-N CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCCN)O[C@H](CN)[C@H]1OCCCCCCCCC chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JKYOAMDWCGITFK-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +PYUGUSHXRGOJRA-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(C)CCCC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +DWVAIBXOUJRLIZ-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +OAABZVWMIMKEFH-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(C)CCCCCCCC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +ICXUFSOSMJOHGT-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 5.0 5.0 gram-positive +LWIIKPACMJBHRD-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 4.5 3.0 gram-positive +KGXSKTMZBVWSNR-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 5.5 5.0 gram-positive +ZDTGZNLDXFECGC-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(C)CCCCCCCC[N+](C)(C)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +NVXWTSIIFPDGMV-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 5.5 5.0 gram-positive +PMFDMUYGFARKHP-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(C)CCCC[N+](C)(C)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 5.5 5.0 gram-positive +JJQGRLQYBIRDSW-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +BTMIVWJPAUZYRL-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +BCRAXNSLGMKOEJ-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-].[Br-] chembl_34 5.0 5.0 gram-positive +PBTXBIAYKQBTMO-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +SVBHKCRRGRSVHO-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)NCCCCCC.[Br-].[Br-] chembl_34 4.0 4.0 gram-positive +WOYUWWGCGOSLNY-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(C)CCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-].[Br-] chembl_34 4.0 4.0 gram-positive +ORJKYPYKRSZSRA-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-].[Br-] chembl_34 4.0 4.0 gram-positive +QRMAWKSCOSOXDI-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(C)CCCCCCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-].[Br-] chembl_34 5.0 5.0 gram-positive +BNSNDRZCWYKODE-UHFFFAOYSA-N CCCCc1cccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JYRDPIXCPAPCIG-UHFFFAOYSA-N CC(C)c1cccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YRSYQPIEHABPNF-UHFFFAOYSA-N CCc1cccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QIYNXRUBHVWCNH-UHFFFAOYSA-N Cc1cccc(N(C)S(=O)(=O)c2ccc3nc(O)c(O)nc3c2)c1 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VDKUCYAXLQDJKL-UHFFFAOYSA-N CN(c1cccc(Br)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HBJFRUKYWAOXCA-UHFFFAOYSA-N CN(c1cccc(F)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GWMWUMYVUVOLMP-UHFFFAOYSA-N CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CVCNPXXDCDIIAM-UHFFFAOYSA-N CC(C)c1ccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HJAQPTVMFZSJNA-UHFFFAOYSA-N COc1cc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc2ccccc12 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ITDHRKWBJYPGPF-UHFFFAOYSA-N CN(c1cccc(C(C)(C)C)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NBBXMNZKFYFIGM-UHFFFAOYSA-N COc1cc(OC)cc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XZJIQYBETARUOZ-UHFFFAOYSA-N COc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MHDFMVSLQUIULF-UHFFFAOYSA-N CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CKCICUDDIJJRJW-UHFFFAOYSA-N O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2[nH]c1=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XRRQIPPJURUXPP-UHFFFAOYSA-N CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NESCUKRAVDFFCC-UHFFFAOYSA-N O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2[nH]c1=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SZDWJECNYMCAET-UHFFFAOYSA-N CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BUUHDERFHDMSIH-ZPKKHLQPSA-N C=C[C@]1(C)CCC2=C(C1)[C@H](O)C[C@H]1C(CO)=CC(=O)[C@@H](O)[C@]21C chembl_34 6.0 6.0 ['Norpimarane and Norisopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IEBYZJNGDSWCMG-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCN)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VBPKVAMRZUJISE-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCCN)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +KAANEMBAXUMQMV-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCNC(=N)N)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +JEFLNSXPUYOWLX-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCCNC(=N)N)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZDNJMNQGOVRYCU-UHFFFAOYSA-N CN(C)CCNC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +VNPOCKWBJAPIIF-UHFFFAOYSA-N CN(C)CCOC(=O)c1ccc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.Cl chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AQUQQKVVRNSYRC-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)NCc2ccc(C(=O)NCCNC(=N)N)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +RYLMAWCFZBRMKO-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2ccc(CC(=O)NCCNC(=N)N)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +PNJDNJMFZWSSQF-UHFFFAOYSA-N CN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NCCN)cc1.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HYHSQLJSXVUVCG-UHFFFAOYSA-N CN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NCCNC(=N)N)cc1.Cl chembl_34 5.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +CPILCSJOSPRXAN-UHFFFAOYSA-N CN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NCCCNC(=N)N)cc1.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CBLARVTVSIVTOE-UHFFFAOYSA-N CC(C)(C)c1cc(NC(=O)c2ccc(C(=O)NCCN)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XKLFNPRAZWRSBM-UHFFFAOYSA-N CC(C)(C)c1cc(NC(=O)c2ccc(C(=O)NCCCN)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IQRYNEZXPFVIJB-UHFFFAOYSA-N CC(C)(C)c1cc(NC(=O)c2ccc(C(=O)NCCNC(=N)N)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DQUXNCTUDHGYIF-UHFFFAOYSA-N CC(C)(C)c1cc(NC(=O)c2ccc(C(=O)NCCCNC(=N)N)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FZWISFQZDXOMKW-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)NCCN)c2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SDMUXENGKNDFND-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)NCCCN)c2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZGDKLWMOOYJBSS-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)NCCNC(=N)N)c2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GUSNVLOOJXLIBQ-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)NCCCNC(=N)N)c2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +POGWTUXKXHAEMR-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2ccccc2C(=O)NCCN)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +LRJNLPIRZOEPAL-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2ccccc2C(=O)NCCCN)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +APWKRHGVNPYRJA-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2ccccc2C(=O)NCCNC(=N)N)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NWVJYBVSWDLSMB-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2ccccc2C(=O)NCCCNC(=N)N)cc(C(C)(C)C)c1.Cl chembl_34 6.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JGORDHPXEKFUJP-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2cc3ccccc3cc2C(=O)NCCN)cc(C(C)(C)C)c1.Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AOSFTLHZOFOAHK-UHFFFAOYSA-N CC(C)(C)c1cc(C(=O)Nc2cc3ccccc3cc2C(=O)NCCNC(=N)N)cc(C(C)(C)C)c1.Cl chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +AANASAXCCAAKOW-UHFFFAOYSA-N CN(C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(C(=O)NCCCN)cc1.Cl chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KFLRMERNDLPGLI-AQTBWJFISA-N N/N=C1/c2ccccc2-n2c1nc1ccccc1c2=O chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CVUIGPPXBZKTPD-WNBDNBDPSA-N C/C(O)=C/C(C)=N/N=C1/c2ccccc2-n2c1nc1ccccc1c2=O chembl_34 5.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SLJAPBCGCSXSME-TVHSXGBASA-N CCO/C(O)=C/C(C)=N/N=C1/c2ccccc2-n2c1nc1ccccc1c2=O chembl_34 5.0 5.0 5.0 ['Quinazoline alkaloids', 'Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JVZMLAHYQOBVKC-CNXBWBIVSA-N CC1(C)CC(O)=C/C(=N/N=C2/c3ccccc3-n3c2nc2ccccc2c3=O)C1 chembl_34 4.0 4.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZFYVKCPDAMFZCV-VVTXMAEFSA-N O=c1c2ccccc2nc2n1-c1ccccc1/C2=N/N=C1/C=C(O)c2ccccc21 chembl_34 5.5 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VXDPPBQDEULDSN-ZSEKFNOESA-N O=c1c2ccccc2nc2n1-c1ccccc1/C2=N/N=C1/C=C(O)CCC1 chembl_34 5.5 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PTCDEBIPFCXIMR-WFYNHFACSA-N COc1ccc2c(c1)/C(=N/N=C(C)/C=C(/C)O)c1nc3ccccc3c(=O)n1-2 chembl_34 4.5 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XBNIYMITFMIHOK-QYNDMGOKSA-N CCO/C(O)=C/C(C)=N/N=C1/c2cc(OC)ccc2-n2c1nc1ccccc1c2=O chembl_34 5.0 5.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YZVPTIMOLRIBRV-OAEQIVEJSA-N COc1ccc2c(c1)/C(=N/N=C1/C=C(O)c3ccccc31)c1nc3ccccc3c(=O)n1-2 chembl_34 6.0 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RUPPVNWUYLISIS-DEVPUXRUSA-N COc1ccc2c(c1)/C(=N/N=C1/C=C(O)CCC1)c1nc3ccccc3c(=O)n1-2 chembl_34 5.5 5.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BYMYNYSKBLFPOA-IXQLKQLCSA-N C/C(O)=C/C(C)=N/N=C1/c2cc(Br)ccc2-n2c1nc1ccccc1c2=O chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QDOFMTYKXOWRJM-HLWPYLRRSA-N CCO/C(O)=C/C(C)=N/N=C1/c2cc(Br)ccc2-n2c1nc1ccccc1c2=O chembl_34 6.0 5.0 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BZIBLVDGTTXCET-FVYDDFRYSA-N O=c1c2ccccc2nc2n1-c1ccc(Br)cc1/C2=N/N=C1/C=C(O)c2ccccc21 chembl_34 6.0 6.0 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JHSJUGKHOJHQDT-JMFVNPTESA-N O=c1c2ccccc2nc2n1-c1ccc(Br)cc1/C2=N/N=C1/C=C(O)CCC1 chembl_34 5.5 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PJZRBHHNYPPREQ-FAROFZLNSA-N C/C(O)=C/C(C)=N/N=C1/c2cc(C)cc(C)c2-n2c1nc1ccccc1c2=O chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NRMSJXCDGXJCFM-UYRXBGFRSA-N N/N=C1/c2cc(Br)ccc2-n2c1nc1ccccc1c2=O chembl_34 4.0 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZDVAJOLVAPUIBX-MUFKTQSOSA-N CC(/C=C(\O)c1ccccc1)=N\N=C1\c2ccccc2-n2c1nc1ccccc1c2=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UYRIFHAJDMAPSK-QEBSVYEDSA-N COc1ccc2c(c1)/C(=N/N=C(C)/C=C(\O)c1ccccc1)c1nc3ccccc3c(=O)n1-2 chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QXMQTAIIXGKBTQ-YPIFJHEOSA-N COc1ccc2c(c1)/C(=N/N=C1/C=C(O)CC(C)(C)C1)c1nc3ccccc3c(=O)n1-2 chembl_34 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LRYNMWZRTNZSEW-UGKKDGFFSA-N CC(/C=C(\O)c1ccccc1)=N\N=C1\c2cc(Br)ccc2-n2c1nc1ccccc1c2=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VKBZIJAPZRYOTR-PQJWYKFASA-N CC1(C)CC(O)=C/C(=N/N=C2/c3cc(Br)ccc3-n3c2nc2ccccc2c3=O)C1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OAPIJARRVVFLQS-RGEXLXHISA-N COc1ccc2c(c1)/C(=N/N)c1nc3ccccc3c(=O)n1-2 chembl_34 4.0 ['Benzodiazepine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KKUXIXMLNAPJIV-UHFFFAOYSA-N O=c1c2ccccc2sn1C1CCCCC1 chembl_34 5.0 6.0 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +BCOJIXSFHMFCRG-UHFFFAOYSA-N O=c1c2ccccc2sn1C1CCCC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] acid-fast +CPXPGFUBQYOVQL-UHFFFAOYSA-N O=c1c2ccccc2sn1CCCc1ccccc1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VUMUTUGUKRGYGW-UHFFFAOYSA-N O=c1c2ccccc2sn1CCc1ccccc1 chembl_34 6.0 6.0 [] [] [] gram-positive +GTTHESNNWLOVLD-UHFFFAOYSA-N O=c1c2ccccc2sn1Cc1ccccc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +NYGBCCZAIAZJFZ-UHFFFAOYSA-N CC(C)(C)n1sc2ccccc2c1=O chembl_34 5.0 5.0 [] [] [] gram-positive +SOMBMAZVMBPWSN-UHFFFAOYSA-N CC(C)CCn1sc2ccccc2c1=O chembl_34 5.0 5.0 [] [] [] gram-positive +JZMXCENGODLQED-UHFFFAOYSA-N CC(C)Cn1sc2ccccc2c1=O chembl_34 5.0 6.0 5.0 [] [] [] fungi +FKCTXTZVXHJVNT-UHFFFAOYSA-N CCCCCCCCCCCCn1sc2ccccc2c1=O chembl_34 5.5 5.0 [] [] [] gram-positive +WVGPLHUTLSZSGX-UHFFFAOYSA-N CCCCCCCCn1sc2ccccc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YMPRACBTLZVYQS-UHFFFAOYSA-N CCCCCCn1sc2ccccc2c1=O chembl_34 5.0 6.0 [] [] [] acid-fast +UALOUGGZTAKDCT-UHFFFAOYSA-N CCCCCn1sc2ccccc2c1=O chembl_34 5.0 6.0 [] [] [] acid-fast +FERJOBBPSYQFLY-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1ccccn1 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LWGYJGXNILYHNK-UHFFFAOYSA-N COc1cc(OC)cc(-n2sc3ccccc3c2=O)c1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SHIOFDJLCOBPGC-UHFFFAOYSA-N Cc1cc(C)cc(-n2sc3ccccc3c2=O)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +SOCHTOSTIXUNRJ-UHFFFAOYSA-N CC(C)c1cccc(-n2sc3ccccc3c2=O)c1 chembl_34 6.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HUSCRIKZWVKXQM-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1cccc(Br)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NXXFPPCTJNSMBR-UHFFFAOYSA-N C#Cc1ccc(-n2sc3ccccc3c2=O)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +UXNMUMJEONKFJG-UHFFFAOYSA-N CC(C)c1ccc(-n2sc3ccccc3c2=O)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DJKBMBPPLNOFMB-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1ccc(Br)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XZZLYYYXSWYYKL-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1ccc(Cl)cc1 chembl_34 6.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LFFVVGVBSRSFRK-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1ccc(F)cc1 chembl_34 6.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KDMQSUUXKLZVNU-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1ccccc1 chembl_34 5.0 4.0 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BZUGDCXVQPXEOV-UHFFFAOYSA-N O=c1c2ccccc2sn1C1CCCCCC1 chembl_34 5.5 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +HPWIJWWBQQPLQC-UHFFFAOYSA-N O=c1c2ccccc2sn1C1CCCCCCC1 chembl_34 5.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +ZZGGLSHLBVZOQU-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1cccc2ccccc12 chembl_34 6.0 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OALLPUSXVWNTMO-UHFFFAOYSA-N O=c1c2ccccc2[s+]([O-])n1C1CCCCCCC1 chembl_34 4.0 gram-positive +SODFGPGANAUKFY-GBTXKKKDSA-N COc1ccc(C(=O)SC)c(OC)c1NC(=O)CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FMMASVYJXZCKKW-UHFFFAOYSA-N CC(C)(C)c1nc(-c2ccc3c(c2)OCCO3)c(-c2ccncc2)[nH]1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DNZHPYAAJMOOPF-UHFFFAOYSA-N Fc1ccc(COc2cccc(-c3n[nH]cc3-c3ccncc3)c2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PVBKQVJUARMNOK-UHFFFAOYSA-N CN(C)c1ccc(C2=NCCCN2)c(S)c1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +DUHDUYRXLGSMLQ-UHFFFAOYSA-N Sc1ccccc1C1=NCCCN1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +XJUHQLYDQQQVBO-KIEVBCHVSA-N CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +VYENIPDDWRCQMZ-CLPVNYPHSA-N CCCC(C)/C=C(/C)C(=O)OC(CCCCCCC/C=C/C(=O)NCCC(=O)NC(CS(=O)(=O)O)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)O)Cc2ccc(OS(=O)(=O)O)c(c2)-c2cc1cc(OS(=O)(=O)O)c2OC1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)CCC(C)C chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HGWCKYGOWQEYSJ-LVHBLMMFSA-N CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 6.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GOCUUDXEOKIQRU-IXDOHACOSA-N CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C(=O)NO chembl_34, spark 6.5 gram-negative +PLJDMBYJWTVBNK-XYWRYERPSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 6.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RIDRXGOBXZLKHZ-NZUANIILSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VSUPSZGXABDKGD-XOAGZRPRSA-N C=C1OC(=O)C2=C1O[C@@H]1[C@@H](O)[C@]3(O)CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C chembl_34 6.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +UMVGVJGZMKQXJC-LXMLJUQDSA-N CC1OC(=O)C2=C1O[C@@H]1[C@@H](O)[C@]3(O)CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C chembl_34 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +NHCGVYPCFDEYIQ-YWHAUDJGSA-N CC(=O)NCCCSCC1OC(=O)C2=C1O[C@@H]1[C@@H](O)[C@]3(O)CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +FPDCZDHJCUWQEG-DFYWWAOTSA-N C[C@@H]1[C@@H]2OC3=C(C(=O)OC3CSCCO)C(=O)[C@@]1(C)[C@@H]1CCCC[C@@]1(O)[C@@H]2O chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +MTNQDVZANVJBAZ-KDADCSRZSA-N C[C@@H]1[C@@H]2OC3=C(C(=O)OC3(Br)CBr)C(=O)[C@@]1(C)[C@@H]1CCCC[C@@]1(O)[C@@H]2O chembl_34 5.0 [] [] ['Terpenoids'] gram-negative +GAOTWGLARBFDNP-CGIUKCKVSA-N C=C1OC(=O)C2=C1O[C@H]1C[C@](C)(CC(O)C1OC(=O)c1ccc3ccccc3c1)C2=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VPBKAQBVHPNHGF-UQFDQIRFSA-N C=C1OC(=O)C2=C1O[C@H]1C[C@](C)(CC(OC(=O)c3ccc4ccccc4c3)C1O)C2=O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +COKNIVREILOCGA-OQPBUACISA-N C=C1OC(=O)C2=C1O[C@@H]1C=CC[C@@](C)(C1)C2=O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +LLMBDYZPTRFXJV-UHFFFAOYSA-N COc1c(Br)c(Br)c(O)c(Oc2cc(Br)cc(Br)c2O)c1Br chembl_34 6.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +OMYZFHYKAPRFFQ-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Br)c1Br chembl_34 6.0 4.0 4.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +WMMMSBGZKIDZDQ-UHFFFAOYSA-N Oc1cc(Br)c(Br)c(Br)c1Oc1cc(Br)cc(Br)c1O chembl_34 6.5 4.5 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +XFOJVAWZYLMDTM-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1Oc1cc(Br)c(Br)c(Br)c1O chembl_34 6.5 4.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +OBMWDTFRQJRRIM-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1Oc1c(Br)cc(Br)c(Br)c1O chembl_34 6.0 4.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +QJOJMIGBIPHDPW-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1Oc1c(O)c(Br)cc(Br)c1Br chembl_34 6.0 4.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +FJIJWARHPUGHGQ-UHFFFAOYSA-N Oc1cc(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1O chembl_34 6.0 4.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +NVNCBGPDUILJTG-UHFFFAOYSA-N COc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br chembl_34 5.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +LDMKXEGTHGJWLG-UHFFFAOYSA-N Oc1c(Br)c(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br chembl_34 5.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +FSIJSYKTNOYMTQ-UHFFFAOYSA-N Oc1c(Oc2ccc(Br)cc2Br)cc(Br)c(Br)c1Br chembl_34 6.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +BYRZYWVNEGKDJP-UHFFFAOYSA-N Oc1cc(Br)c(Br)cc1Oc1ccc(Br)cc1Br chembl_34 6.5 5.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +ZRFUXLIMODJBHZ-UHFFFAOYSA-N COc1c(Br)cc(Br)cc1Oc1c(Br)c(OC)c(Br)c(Br)c1OC chembl_34 5.5 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +PSHYJLFHLSZNLM-UHFFFAOYSA-N Oc1cc(Br)cc(Br)c1O chembl_34 5.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +CSVPENHMXQAXLN-UHFFFAOYSA-N COc1c(Br)cc(Br)cc1Oc1c(Br)c(Br)cc(Br)c1OC chembl_34 4.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +YCUAOJGPWJPRQH-UHFFFAOYSA-N COc1c(Br)cc(Br)cc1Oc1c(Br)cc(Br)c(Br)c1OC chembl_34 4.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] gram-positive +WVSBVULKJPWRBT-UHFFFAOYSA-N CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1.Cl chembl_34 5.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AQQPSKGGCDJZKV-UHFFFAOYSA-N CCCCCCOc1ccc2[nH]cc(CCN)c2c1.Cl chembl_34 4.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KJFHDKQALVSUSV-UHFFFAOYSA-N CCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1.Cl chembl_34 6.0 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CYKWVKNGCVRLTI-UHFFFAOYSA-N CCCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1.Cl chembl_34 5.5 8.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QDNHQILFPKHLOU-UHFFFAOYSA-N CCCCCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PSNXFPXWFVPMQT-UHFFFAOYSA-N CC(C)CCCC(C)CCOc1ccc2[nH]cc(CCN)c2c1.Cl chembl_34 5.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZFKQXLRZHUIONM-UHFFFAOYSA-N Cl.NCCc1c[nH]c2ccc(OCCCCCCCc3ccccc3)cc12 chembl_34 5.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IMZQMWQVYAMGKE-UHFFFAOYSA-N CCCCCCCCCOc1ccc2[nH]cc(CC[N+](C)(C)C)c2c1 chembl_34, spark 4.5 5.0 gram-negative +ROUKPRZJHBSGOY-UHFFFAOYSA-N CCCCCCCCCOc1cccc(CCN)c1 chembl_34, spark 5.5 5.0 [] [] [] gram-positive +DIHWWIBNEQVRDK-UHFFFAOYSA-N CCCCCCCCCOc1ccc(CCN)cc1 chembl_34, spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +QAQNEGXQRKIMDT-UHFFFAOYSA-N CCCCCCCCCOc1cccc(CN)c1 chembl_34, spark 5.0 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NHVYWXPUSZZRDD-UHFFFAOYSA-N CCCCCCCCCOc1cccc(N)c1 chembl_34, spark 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IDOXJXLAJMUKEP-VEHGLVSOSA-N C=CCO/N=C(\C)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MIRFPSSEAYRLSU-LGPLSSKUSA-N C#CCON=C(CC)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 5.0 [] [] [] gram-positive +PHSOYJRFHUPAOU-GMKZXUHWSA-N CCCC(=NO)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YFSUKVVBOBNFRJ-QLBJFCOMSA-N CCCC(=NOC)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QVPCDWQVOQDQJS-ZRJLEYOISA-N C=CCON=C(CCC)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QGACWYAVDJXWJY-ZRJLEYOISA-N C#CCON=C(CCC)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 5.0 [] [] [] gram-positive +WXQGYKDMBZIRKU-DDZTZWTGSA-N CO/N=C(/c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C(C)C chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YSGUAIPNMSYUQK-XSBVVTFOSA-N C=CCON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C(C)C chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KOUSZGDKERGRRD-XSBVVTFOSA-N C#CCON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C(C)C chembl_34 5.0 [] [] [] gram-positive +KKIQEMLQYMTLIC-XSBVVTFOSA-N CC(C)c1cc2c(cc1C(=NO)C1CCCCC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AICJVHIVAAMJOB-KXTWMDTESA-N C=CCON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C1CCCCC1 chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VPGJTNXUVNGKLD-XSBVVTFOSA-N CC(C)c1cc2c(cc1C(=NO)c1ccccc1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 chembl_34 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VKBKLNDVDZZFMZ-RYRVMRHHSA-N CON=C(c1ccccc1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XOMCLWOHQGHWPM-KXTWMDTESA-N C=CCON=C(c1ccccc1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PHWOHCOSOTVKTH-KXTWMDTESA-N C#CCON=C(c1ccccc1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 6.0 [] [] [] gram-positive +MHFDGACQZVVEFW-XSBVVTFOSA-N CC(C)c1cc2c(cc1C(=NO)c1ccccc1C(F)(F)F)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MSTDNGYEYHZPHV-RYRVMRHHSA-N CON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)c1ccccc1C(F)(F)F chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JORFISDPPIEUEL-KXTWMDTESA-N C=CCON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)c1ccccc1C(F)(F)F chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NJDFEDPBLCJQPV-KXTWMDTESA-N C#CCON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)c1ccccc1C(F)(F)F chembl_34 6.0 [] [] [] gram-positive +XRQBZIYNDMEGPL-XSBVVTFOSA-N CC(C)c1cc2c(cc1C(=NO)c1cccc(C(F)(F)F)c1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GOGHBDVOCGWYIQ-RYRVMRHHSA-N CON=C(c1cccc(C(F)(F)F)c1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OWBFZDIAJPYMMR-KXTWMDTESA-N C#CCON=C(c1cccc(C(F)(F)F)c1)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 6.0 [] [] [] gram-positive +LOXVXRNEPDZDRJ-XSBVVTFOSA-N CC(C)c1cc2c(cc1C(=NO)c1ccc(Cl)cc1Cl)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 chembl_34 6.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ATBKIGGHSLAPFK-RYRVMRHHSA-N CON=C(c1ccc(Cl)cc1Cl)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RQFQNAVAOSRSQN-KXTWMDTESA-N C=CCON=C(c1ccc(Cl)cc1Cl)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 5.5 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HXKMRSRPXHPEPD-KXTWMDTESA-N C#CCON=C(c1ccc(Cl)cc1Cl)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 5.0 [] [] [] gram-positive +BAMLHMMNSRBRPM-AGILITTLSA-N CCc1cc2c(cc1C(=NO)c1cccs1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 chembl_34 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CSKGBHJIIWZBLL-NQHRYMMQSA-N CCc1cc2c(cc1C(=NOC)c1cccs1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 chembl_34 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IVVCTCLZEQBNRH-XSBVVTFOSA-N C=CCON=C(c1cccs1)c1cc2c(cc1CC)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 5.0 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JMMAQKYDKSRWSC-XSBVVTFOSA-N C#CCON=C(c1cccs1)c1cc2c(cc1CC)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C chembl_34 6.0 [] [] [] gram-positive +DVTVMKJZTRMAQC-UHFFFAOYSA-N Cc1ccc2nc(C)c(C(=O)NCCOc3ccccc3)n2c1 chembl_34 7.5 [] [] ['Alkaloids'] acid-fast +NKCFXLDROYRMMR-UHFFFAOYSA-N Cc1ccc2nc(C)c(C(=O)NCCOc3ccccc3C)n2c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +TVDIINFYMRAGDA-UHFFFAOYSA-N Cc1cccc(OCCNC(=O)c2c(C)nc3ccc(C)cn23)c1 chembl_34 7.5 [] [] ['Alkaloids'] acid-fast +XEPNTSLODCVRGQ-UHFFFAOYSA-N COc1cccc(OCCNC(=O)c2c(C)nc3ccc(C)cn23)c1 chembl_34 7.5 [] [] ['Alkaloids'] acid-fast +LPJDDEGTUWXAFH-UHFFFAOYSA-N COc1ccc(OCCNC(=O)c2c(C)nc3ccc(C)cn23)cc1 chembl_34 7.5 [] [] ['Alkaloids'] acid-fast +ZNVZZTCNYSTRFJ-UHFFFAOYSA-N Cc1ccc2nc(C)c(C(=O)NCCOc3ccc(Cl)cc3)n2c1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DRONIHBTZHHRBP-UHFFFAOYSA-N Cc1ccc2nc(C)c(C(=O)NCCOc3ccc(Br)cc3)n2c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +CSDSWZLNBUIVHA-UHFFFAOYSA-N CCCCCCCCCCCCCNCC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc1ccco1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +YOOCCMKMNTXLIK-UHFFFAOYSA-N COC(=O)c1cc2occc2n1CC(=O)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AOJLAGANIGJKHU-UHFFFAOYSA-N COC(=O)c1cc2occc2n1CC(=O)c1ccccc1F chembl_34 5.0 [] [] [] acid-fast +YKEGUZPBQJMJGX-UHFFFAOYSA-N COC(=O)c1cc2occc2n1CC(=O)c1ccc(C)cc1 chembl_34 5.0 [] [] [] acid-fast +NIOSRMDUDNENAD-UHFFFAOYSA-N COC(=O)c1cc2occc2n1CC(=O)c1ccc2ccccc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DYPFDJOGFLIUHK-UHFFFAOYSA-N O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccccc1F chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZSTKASWKKCILJO-UHFFFAOYSA-N O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BVZCMPHJAVOOGX-UHFFFAOYSA-N Cc1ccc(C(=O)CN2C(=O)C3(OCCO3)c3ccccc32)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AHXSGHNCIVPWQD-UHFFFAOYSA-N O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc2ccccc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZKOKEWLGWSGLHO-UHFFFAOYSA-N O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 acid-fast +JSDHZDRKUJUTGH-UHFFFAOYSA-N COC(=O)c1cc2occc2n1CC(=O)c1cccc(F)c1 chembl_34 5.0 [] [] [] acid-fast +CLOSAFSXUXQNOQ-UHFFFAOYSA-N COC(=O)c1cc2occc2n1CC(=O)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SLOMPYYQQPCHNF-UHFFFAOYSA-N O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NTKXSBSMEIBBDP-UHFFFAOYSA-N O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1cccc(F)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LSGGZFOHUQKSGS-UHFFFAOYSA-N O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1cccc(Br)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JOIJTDPRZVSUQO-UHFFFAOYSA-N O=C(CN1C(=O)C2(OCCO2)c2ccccc21)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UBGSWUKLLJMRCX-UHFFFAOYSA-N COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C(C)C)c2cc1OC chembl_34 5.5 4.0 gram-positive +NGSWKAQJJWESNS-ZZXKWVIFSA-N O=C(O)/C=C/c1ccc(O)cc1 chembl_34 5.5 4.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +WBYWAXJHAXSJNI-VOTSOKGWSA-N O=C(O)/C=C/c1ccccc1 chembl_34, spark 5.5 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +ZPAUPGVRHFKPAD-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 4.0 gram-positive +ATEFPOUAMCWAQS-UHFFFAOYSA-N O=c1ccc2ccc(O)c(O)c2o1 chembl_34 5.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VFLDPWHFBUODDF-FCXRPNKRSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O chembl_34, spark 4.0 4.5 7.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] fungi +XCEGAEUDHJEYRY-SNAWJCMRSA-N COc1cc(OC)c(OC)cc1/C=C/C(=O)O chembl_34 5.5 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +HJBWJAPEBGSQPR-GQCTYLIASA-N COc1ccc(/C=C/C(=O)O)cc1OC chembl_34 5.5 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +ZVALMTAWSBJQSN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc(C(F)(F)F)cnc3s2)c1F chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ORHBXUUXSCNDEV-UHFFFAOYSA-N O=c1ccc2ccc(O)cc2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +UNMQLUGEYMJJSH-UHFFFAOYSA-N O=c1ccc2cc(CCO)c(O)cc2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +WICOIGZDMTWOII-FOYJLGEMSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WMZMRMXMLAWTGX-FOYJLGEMSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DERDCPNOADRNQH-NNTLTPRSSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O chembl_34 7.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AFFKOKNRMRGPTI-LUXLVESLSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZBWHKSYLMJWNEN-YUKVEGBCSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O chembl_34 8.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RNIBAOZLUBLSKA-FOYJLGEMSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)N(C)C(=O)[C@H](CCN)NC1=O chembl_34 8.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JQEYAWNQFMYWAV-FOYJLGEMSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)N(C)C1=O chembl_34 8.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MGNQNPFMXNUKNA-FOYJLGEMSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WMKUIPSTKCKWRT-UHFFFAOYSA-M CCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-] chembl_34 3.5 3.0 gram-positive +CBKJLNFMJHMPRP-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccc(Cl)cc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 3.5 gram-positive +DWYJOJXXMDZQAA-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccc(F)cc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 4.5 gram-positive +PRUGLZYWHOFKDD-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2[nH]1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 3.5 4.0 gram-negative +QHIHBWRUUCCDGM-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 5.0 gram-negative +WWEYHYLROUSXHP-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 3.5 4.0 gram-negative +PVZQGJUFQDWPOG-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2n1Cc1cccc(F)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 3.0 4.0 gram-negative +IXSONOLUQCJDPI-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2n1Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 3.5 5.5 gram-negative +ZCGLOHSDCHQKKX-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2n1Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 3.0 4.0 gram-negative +BHUQTVWHMOAOTN-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2n1Cc1ccccc1F)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 4.0 gram-positive +AHBXXJOYVHDRLP-UHFFFAOYSA-M COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2n1Cc1ccc(F)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 3.0 3.5 gram-negative +YDJRKIFVDDIAFT-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-] chembl_34 3.0 3.5 gram-negative +PBCPOJGDTWRWAX-UHFFFAOYSA-M CCCCCCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-] chembl_34 4.0 4.0 gram-positive +YRLCXVBRFINTBW-UHFFFAOYSA-M CCCCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-] chembl_34 4.0 4.0 gram-positive +YTKZODQRSZZZKT-UHFFFAOYSA-M CCCCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-] chembl_34 4.5 4.5 gram-positive +CBZQXMUYKAQMLM-UHFFFAOYSA-M CCCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-] chembl_34 4.5 3.5 gram-positive +FBGXGOPTFUZSAK-UHFFFAOYSA-M CCCCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-] chembl_34 4.5 5.0 gram-negative +PDLGDSQAFFKWMY-UHFFFAOYSA-M CCCCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-] chembl_34 4.0 4.0 gram-positive +NWCQFRZWAAZGNW-UHFFFAOYSA-M CCCn1c(COc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nc2ccccc21.[Cl-] chembl_34 4.0 4.0 gram-positive +DDKAMWZDUSOYAG-DICGTOFASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](N)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)N(C)C[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JGTOHLGDOVFKJV-NSHDSACASA-N NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BARHTFIPMNKVRA-INIZCTEOSA-N O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1cccnc1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XOVFMGBGDWJUOL-ZDUSSCGKSA-N O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1ccno1 chembl_34 6.0 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RHQUVNRPEFKKQH-ZDUSSCGKSA-N O=C1O[C@@H](CNS(=O)(=O)c2ccc(Cl)s2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KTKTYQYYBCDABD-INIZCTEOSA-N O=C1O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JJIFWUQJOLPGDO-KRWDZBQOSA-N O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1cccc(C(F)(F)F)c1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GIVRECUURSJTAJ-HNNXBMFYSA-N O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1ccccc1F chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HPBOFOCERKKJRX-SFHVURJKSA-N N#Cc1ccc(NC(=S)NC[C@H]2CN(c3ccc(N4CC5(COC5)C4)c(F)c3)C(=O)O2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QGKKTVMHPZCKSM-KRWDZBQOSA-N O=C1O[C@@H](CNC(=S)Nc2cccc(C(F)(F)F)c2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QMKVNLRYOWFUKV-SFHVURJKSA-N COc1ccc(NC(=S)NC[C@H]2CN(c3ccc(N4CC5(COC5)C4)c(F)c3)C(=O)O2)cc1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JBAMAWMCGDGZMJ-AWEZNQCLSA-N CC(C)(C)NC(=S)NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VAIJELBJHCASON-QYZOEREBSA-N CC(=O)NC[C@H]1CN(c2ccc(C3=C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IBKQPSZGSSHDAA-UHFFFAOYSA-N O=C1OC2(CCNC2)CN1c1ccc(N2CCOCC2)c(F)c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XSCIKRDZUPYYGJ-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1 chembl_34 5.5 5.0 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NHQMNRDTWGTIMA-KRWDZBQOSA-N O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1ccc(C(F)(F)F)cc1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WUXMDLODRXKBAP-KRWDZBQOSA-N O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1ccc(F)cc1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KIOMWBRNXHJANI-AWEZNQCLSA-N CC(C)NC(=S)NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MYNPXNXTDZXDNT-HNNXBMFYSA-N O=C1O[C@@H](CNC(=S)Nc2ccccc2F)CN1c1ccc(N2CC3(COC3)C2)c(F)c1 chembl_34 5.0 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JJKJXPIPNLCFSP-AWEZNQCLSA-N CC(=O)OCC(=O)NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ATVFPTGTIZZMLF-OAHLLOKOSA-N COc1cc(O)c2c(=O)oc3c(c2c1)[C@@](C)(O)C(Cl)=C(O)C3=O chembl_34 4.5 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DXDVGVFRBGQXNB-WPZAJUNFSA-N COc1cc(O)c2c(=O)oc3c(c2c1)[C@@](C)(O)C[C@@H](OC)[C@@]31C[C@@H](O)C(=O)O1 chembl_34 4.0 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CEBXXEKPIIDJHL-UHFFFAOYSA-N Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12 chembl_34 4.0 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +QVAKGFOTXJEJAM-UHFFFAOYSA-N COc1cc(O)c2c(=O)oc3c(O)c(OC)c(Cl)c(C)c3c2c1 chembl_34 4.0 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UMKWAHOXPWRVRW-MRXNPFEDSA-N COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LUIKJXILKRWSLT-UHFFFAOYSA-N Cc1c(Cl)c(O)cc2oc(=O)c3c(O)cc(O)cc3c12 chembl_34 4.0 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JFMNGPHJXVSSPJ-BUUODZMWSA-N CCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@H](C)N chembl_34 5.0 5.0 [] [] ['Fatty acids'] fungi +NZEKJBWMRJXDTD-RAXLEYEMSA-N CCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)CN chembl_34 5.0 5.0 [] ['Fatty amides'] ['Fatty acids'] fungi +REHMIYQYTIEYDX-OKHCKEQJSA-N CCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@@H]1CCCN1 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Fatty acids'] fungi +OELRZIHCBSDBTP-ZWHPJBMVSA-N C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCc2cc3cccc4c5cccc6cccc(c(c2)c34)c65)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IYUKLNUXZNTGDE-PJMAHSMVSA-N C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AQRGKJBXHVQEBG-UHFFFAOYSA-N COc1cccc(N2C(=N)C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1 chembl_34 6.0 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CZPZDQIIOTWBGY-UHFFFAOYSA-N CSc1ccc(N2C(=N)C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1 chembl_34 5.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DPGLMPGAWLZQJU-UHFFFAOYSA-N Cc1ccc(F)cc1N1C(=N)C(=S)N(c2cc(Cl)cc(Cl)c2)C1=O chembl_34 5.0 6.0 5.0 [] [] ['Alkaloids'] gram-negative +YMGBTCNEOZIXBN-UHFFFAOYSA-N COc1ccc(N2C(=N)C(=S)N(c3cc(OC)ccc3OC)C2=O)cc1 chembl_34 5.0 6.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FZFZJSAIUZCQPW-UHFFFAOYSA-N COc1ccc(OC)c(N2C(=O)N(c3ccc(SC)cc3)C(=N)C2=S)c1 chembl_34 5.0 6.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SMBCGTNQRLVNGC-WAYWQWQTSA-N Nc1nnc(CS(=O)(=O)/C=C\c2ccc(Cl)cc2)s1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YKJWOPBCYZAXHG-UHFFFAOYSA-N Nc1nnc(CS(=O)(=O)c2c[nH]cc2-c2ccc(Cl)cc2)s1 chembl_34 4.0 5.0 4.5 [] [] ['Alkaloids'] gram-negative +CBOPURGSRAXMPZ-UHFFFAOYSA-N Nc1nnc(CS(=O)(=O)c2n[nH]cc2-c2ccc(Cl)cc2)s1 chembl_34 4.5 5.0 5.0 [] [] [] fungi +YYUIJBSRPPKHNR-YIHIMSTHSA-N Oc1ccc2c3c1[C@@H](O)[C@H]1O[C@H]1[C@]31Oc3cccc4c3[C@](C=C[C@@H]4O)(O2)O1 chembl_34 5.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +OBZXRUYSZXAANO-NDMITINESA-N O=C1c2c(O)ccc3c2[C@@]2(Oc4cccc5c4[C@](C=C[C@@H]5O)(O3)O2)[C@@H]2O[C@H]12 chembl_34 5.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +YMTRIUFFDHMDKK-WTGUMLROSA-N O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O chembl_34 5.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +GAOSSIYAGPZGKQ-WTGUMLROSA-N O=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O chembl_34 6.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +FAKYINCHLIYJDP-PSJANZKSSA-N O=C1C[C@@H](O)[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O chembl_34 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +BZDPAFWDOHFSJX-ZDAMRSHRSA-N CO[C@@H]1[C@H](Cl)C(=O)c2c(O)ccc3c2[C@@]12Oc1cccc4c1[C@](O3)(O2)[C@H](OC)CC4=O chembl_34 5.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +DKRBXJDIXLMOMC-WWURCJJOSA-N CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)[C@H](Cl)C4=O chembl_34 5.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +LEOZPIWUHHXBIH-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)c(Cc2c(Cl)cccc2Cl)c1O chembl_34 6.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +TXDNBNXWWCEVMG-NTEUORMPSA-N CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C(=O)C(C)C)c1O chembl_34, spark 5.0 6.0 6.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +RQMVHMMHNNPHEW-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O chembl_34 6.0 6.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +WZBJHLFMENDMGF-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)c(Cc2ccc(C(C)C)cc2)c1O chembl_34 5.0 6.0 [] ['Phloroglucinols'] ['Polyketides'] fungi +VSWOWTGYBBDKCK-UHFFFAOYSA-N CCCC(=O)c1c(O)cc(O)c(C(=O)CCC)c1O chembl_34 6.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +PLZYBNWFZLYEBS-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)c(Cc2c(F)cccc2F)c1O chembl_34 5.0 [] ['Phloroglucinols'] ['Polyketides'] fungi +UFVXYXGMXDOHHZ-UHFFFAOYSA-N CCCC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O chembl_34 5.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +IOBXAMCSYCVNET-UHFFFAOYSA-N CC(C)=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O chembl_34 5.0 ['Acyl phloroglucinols', 'Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +GLSLIFOVGYFUBR-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)cc1OCc1c(F)cccc1Cl chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +DALPPLJAXYCNRN-NWLVNBMCSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(O)c(C(=O)C(C)C)c1O chembl_34 5.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +OJSABWRYWJKNJB-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)cc1OCc1c(Cl)cccc1Cl chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +GYGRYQUNMDAUDL-UHFFFAOYSA-N CCCC(=O)c1c(O)cc(O)c(C(=O)c2ccccc2)c1O chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +HDCICBMQLXTJHT-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)c(Cc2ccc([N+](=O)[O-])cc2)c1O chembl_34 5.0 fungi +CNWFLNXKPKDYNY-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)c(Cc2ccccc2)c1O chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +JSPHTZYXCGFSEO-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)c(C(=O)c2ccc(F)cc2)c1O chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +AUCBPZMJTOHMOW-UHFFFAOYSA-N CC(C)C(=O)c1c(O)cc(O)c(C(=O)c2ccccc2)c1O chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +UGKLICBVWLRQCV-UHFFFAOYSA-N COc1ccc(C(=O)c2c(O)cc(O)c(C(=O)C(C)C)c2O)cc1 chembl_34 5.0 ['Acyl phloroglucinols', 'Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] fungi +HCIXDYPQSRVXAA-NVNXTCNLSA-N COc1ccc(C2COc3c(C/C=C(/C)CCC=C(C)C)c(O)cc(O)c3C2=O)c(O)c1O chembl_34 5.0 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HCIXDYPQSRVXAA-OVCLIPMQSA-N COc1ccc(C2COc3c(C/C=C(\C)CCC=C(C)C)c(O)cc(O)c3C2=O)c(O)c1O chembl_34 5.0 5.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MKIGYYKHJLVPEL-SOFGYWHQSA-N COc1ccc(-c2csc(NC(=O)/C=C/c3cccs3)n2)c(OC)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WHNRJUOBATWZBD-CMDGGOBGSA-N COc1ccc(-c2csc(NC(=O)/C=C/c3ccco3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XZXDZPIMTUANIM-UHFFFAOYSA-N COc1ccc(-c2csc(NC(=O)c3ccccc3SC)n2)c(OC)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IYWXBOJZLKQBNK-GQCTYLIASA-N COc1ccc(-c2csc(NC(=O)/C=C/c3cncs3)n2)c(OC)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XCPGHVQEEXUHNC-UHFFFAOYSA-N COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VLERMNIUDRUNQO-UHFFFAOYSA-N NNC(=O)CS chembl_34 4.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MUTXMAOCENBWSX-UHFFFAOYSA-N CSCC(=O)NN chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +DIZPFAMMNIDWOP-UHFFFAOYSA-N Cc1ccccc1SCC(=O)NN chembl_34 5.0 [] [] [] gram-negative +LNTUXRXDNJTMBM-UHFFFAOYSA-N NNC(=O)CSc1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CZXFCCXLFQCYBK-UHFFFAOYSA-N NNC(=O)CSc1ccccc1[N+](=O)[O-] chembl_34 5.0 gram-negative +BPRXOIXJSLNVCK-KCEIGVIJSA-N COc1ccc2cc1Oc1cc(ccc1OC)[C@H](O)[C@]13SS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@H]1N4C3=O chembl_34 5.5 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +QVZZDKDFWLWKPS-BZERRRCQSA-N COc1ccc2cc1Oc1cc(ccc1OC)C(=O)O[C@H]1C=COC=C3[C@@H](O)[C@]45SS[C@](C2)(C(=O)N4[C@@H]31)N(C)C5=O chembl_34 6.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +MEOWQXLCYBXMOB-KCEIGVIJSA-N COc1ccc2cc1Oc1cc(ccc1OC)[C@H](O)[C@]13SSS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@H]1N4C3=O chembl_34 5.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +BSACXXWPBIKXAX-KCEIGVIJSA-N COc1ccc2cc1Oc1cc(ccc1OC)[C@H](O)[C@]13SSSS[C@@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@H]1N4C3=O chembl_34 5.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +ZCFHUKDVMUDNAK-UHFFFAOYSA-N Cc1ccc2[nH]c(C)c(C(=O)NCc3ccc(N4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NGVJRDIWDUECBR-UHFFFAOYSA-N Cc1cn2c(C(=O)NCc3ccc(N4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)c(C)nc2s1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +FYORLNIIVHNQRE-UHFFFAOYSA-N Cc1nc2scc(C)n2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YVTWYSXMTUCWBK-UHFFFAOYSA-N Cc1nc2sccn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +ANPKNJXGUNDLLU-UHFFFAOYSA-N Cc1cn2nc(C)c(C(=O)NCc3ccc(N4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)c2s1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PWMUAECSZLENPE-UHFFFAOYSA-N Cc1nn2c(C)csc2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OLRPFVUTIAZZJJ-UHFFFAOYSA-N Cc1nn2ccsc2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +OJICYBSWSZGRFB-UHFFFAOYSA-N CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1 chembl_34 7.5 [] [] ['Alkaloids'] acid-fast +KPASZMIOGHRXHN-FOEULMEASA-N N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.5 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BVNSETNSFHXSAH-UXQBEKABSA-N N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 chembl_34 6.0 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WJTIVCYUEUILGH-YKNXMEGYSA-N N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 chembl_34 5.0 5.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FWFRCBVHICSRCR-YKNXMEGYSA-N N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 chembl_34 5.0 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NIXGUTRGVAWVID-RDSQNGBTSA-N O=C(N/N=C/c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WMTPPABQNLQLPW-FGCWKTIPSA-N O=C(/C=C/c1ccc(/C=N/NC(=O)c2ccncc2)cc1)c1ccc(Br)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YHHMEKQIWLOOQP-FPXYSFAISA-N O=C(/C=C/c1ccc(/C=N/NC(=O)c2ccncc2)cc1)c1cccc(Br)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MJUVYKBJJXFVNH-XFKZWWPLSA-N O=C(N/N=C/c1ccc(/C=C/C(=O)c2ccccc2F)cc1)c1ccncc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GNTWRSOYSSKQNV-NJLYGQMHSA-N Cc1ccc(C(=O)/C=C/c2ccc(/C=N/NC(=N)N)cc2)c(C)c1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ABTXHXZEEZWLJH-UXQBEKABSA-N N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2cccc(Cl)c2)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LEAOTCKRUXQPLC-YKNXMEGYSA-N N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZDXJJJIDXJCTGD-BOZUSPQRSA-N N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccccc2F)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DVMGKFWKGLDZBN-BOZUSPQRSA-N N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccccc2Br)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IUURLSMHKMYMLQ-BOZUSPQRSA-N N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VFGJAJXXCQUSFO-NEHYNPCWSA-N COc1ccc(C(=O)/C=C/c2ccc(/C=N/NC(=N)N)cc2)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JZMIOTNFRLSPMV-GIDSKACHSA-N Cc1ccc(C(=O)/C=C/c2ccc(/C=N/NC(=N)N)cc2)cc1 chembl_34 5.0 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WLYOMSLGLRQNNG-HACUQKLBSA-N O=C(N/N=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1)c1ccncc1 chembl_34 5.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KDMWXVSBQNNNPG-FGCWKTIPSA-N O=C(/C=C/c1ccc(/C=N/NC(=O)c2ccncc2)cc1)c1ccc(F)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UDLWHLIEQXLECQ-DUVNXGBBSA-N O=C(N/N=C/c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1)c1cccc(Cl)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IEHTULFJIRJWAW-QNOSVCLUSA-N O=C(/C=C/c1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1)c1cccc(Cl)c1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZBSQIQNITXMKJV-RDSQNGBTSA-N O=C(N/N=C/c1ccc(/C=C/C(=O)c2ccccc2F)cc1)c1ccccc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FMCKULMBQDNBLJ-LOBCTCGSSA-N Cc1ccc(C(=O)/C=C/c2ccc(/C=N/NC(=O)c3ccncc3)cc2)c(C)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WQWMBIXXJQLUDP-XFKZWWPLSA-N O=C(N/N=C/c1ccc(/C=C/C(=O)c2ccccc2Br)cc1)c1ccncc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NDIFFLZYOKCINB-CHLXFVKFSA-N O=C(/C=C/c1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MNSXYRPBQQMTMX-UHFFFAOYSA-N OC(CNCCc1c[nH]c2cc(F)ccc12)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JVPUJLYEZJMBFG-UHFFFAOYSA-N OC(CNCc1c[nH]c2cc(F)ccc12)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IUWNEYXCHYFQDL-UHFFFAOYSA-N OC(Cn1cncn1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DXWSUONGKFHWCL-UHFFFAOYSA-N OC(CNCCc1c[nH]cn1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XXSGILXQWZUUNS-UHFFFAOYSA-N Oc1ccc(CCNCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JUYCKRLJRKWCSM-UHFFFAOYSA-N Oc1ccccc1CCNCC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PQDGQXSIJYARON-UHFFFAOYSA-N OC(CNCCc1cccc(F)c1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OOYHQEDXCNBCKC-UHFFFAOYSA-N OC(CNCCc1cccc(F)c1)Cn1ccc2cc(Br)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PRGGRQAVPHAJMW-UHFFFAOYSA-N OC(CNCCc1cccc(Cl)c1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FJGQTADKLGVJPD-UHFFFAOYSA-N OC(CNc1ccc(C(F)(F)F)cc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZYQPQFWPIADMAS-LJQANCHMSA-N O[C@H](CNCCc1c[nH]c2cc(F)ccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZYQPQFWPIADMAS-IBGZPJMESA-N O[C@@H](CNCCc1c[nH]c2cc(F)ccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZYQPQFWPIADMAS-UHFFFAOYSA-N OC(CNCCc1c[nH]c2cc(F)ccc12)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 6.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TUEQUUOCWBKVBX-UHFFFAOYSA-N OC(CNCCc1c[nH]c2cc(F)ccc12)Cn1c2ccccc2c2ccccc21 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZLITHUUAYMUQB-LJQANCHMSA-N O[C@H](CNCCc1c[nH]c2ccc(Cl)cc12)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZLITHUUAYMUQB-IBGZPJMESA-N O[C@@H](CNCCc1c[nH]c2ccc(Cl)cc12)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZLITHUUAYMUQB-UHFFFAOYSA-N OC(CNCCc1c[nH]c2ccc(Cl)cc12)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HTXUDEXIYYPGEV-UHFFFAOYSA-N CCC1(C)NC(=S)N(c2ccccc2)N1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IEGNHJAOYPHKHE-UHFFFAOYSA-N CC1(C)NC(=S)N(c2ccccc2)N1 chembl_34 5.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DAEYJORFHFJBSZ-UHFFFAOYSA-N CC(C)C1(C)NC(=S)N(c2ccccc2)N1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MJCTZGPFYYZDSK-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2ccccc2)N1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QDQJJZJCJSEBMJ-UHFFFAOYSA-N CCC1(C(C)C)NC(=S)N(c2ccccc2)N1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QKKUXAIKMXQCLZ-UHFFFAOYSA-N CCCC1(C)NC(=S)N(c2ccccc2)N1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SUEZLMVGAMLNQK-UHFFFAOYSA-N CCCC1(CC)NC(=S)N(c2ccccc2)N1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FCZGNALHBKFFHD-UHFFFAOYSA-N CCCC1(CCC)NC(=S)N(c2ccccc2)N1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DSSSGHUHYYKKGC-UHFFFAOYSA-N CCCC1NC(=S)N(c2ccccc2)N1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BNJSGCYUNANVAZ-UHFFFAOYSA-N S=C1NC(c2ccccc2)NN1c1ccccc1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YOVKZKLGVGKTHH-UHFFFAOYSA-N S=C1NC2(CCCC2)NN1c1ccccc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MUADWFSXXPVRAV-UHFFFAOYSA-N SC1=NC2(CCCCC2)NN1c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +UARSVTDRHHWACK-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2ccc(Cl)cc2)N1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CAFGLCRJCHNXQK-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2ccc(Br)cc2)N1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SXWGWBKJXJGDOR-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2ccc(I)cc2)N1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FJYKZLAWNOKGLD-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2ccc(F)cc2)N1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UDFAUYIQKKCDBK-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2ccccc2F)N1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CTTIUSSSSOKHDW-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2cccc(F)c2)N1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VVYZQNHOZUBRIV-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2ccccc2Cl)N1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LMGGXYUOXKYKSU-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2cccc(Cl)c2)N1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YRMADNLMRCRNSZ-UHFFFAOYSA-N CCC1(CC)NC(=S)N(c2ccc(F)c(Cl)c2)N1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DNHKHZCSRFFAGI-UHFFFAOYSA-N CC1(C)NC(=S)N(c2ccc(Cl)cc2)N1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QKTBHSWWQZFOBT-UHFFFAOYSA-N C[Si]1(C)CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DASXMHIPFDZZTQ-UHFFFAOYSA-N Cc1c(C(=O)NCCCN(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MDURSRVTJHQWCW-UHFFFAOYSA-N O=C1CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JZPDSTUBURERTQ-UHFFFAOYSA-N Cc1c(C(=O)NN2CCN(C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LWIRQFCXUBOQNJ-UHFFFAOYSA-N Clc1ccc(-c2cc(CN3CCCCC3)nn2-c2ccc(Cl)cc2)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JZCPYUJPEARBJL-UHFFFAOYSA-N Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SMFLDLVEYHKLAQ-UHFFFAOYSA-N C[Si]1(C)CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LERKHBAKAQZJNT-UHFFFAOYSA-N Cc1c(CN(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LKEQSDPJEVSHHP-UHFFFAOYSA-N Cc1c(CN2CC[Si](C)(C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KYQUFRVBTMAGGE-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WCFNPNUDOZRGJC-UHFFFAOYSA-N Cc1c(CN2CCN(C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JPRJCBDQWUQTQL-UHFFFAOYSA-N CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MQHDGXMNBDWAHZ-UHFFFAOYSA-N Cc1c(CN2CCNCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PEEVCLLGSXNGAY-UHFFFAOYSA-N C[Si]1(C)CCN(NCc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FOJVFAYWSUBOLV-UHFFFAOYSA-N CN1CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FHIXNROLAYGFKR-UHFFFAOYSA-N Cc1c(C(=O)N2CCNCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RTOTYYZVZRNTLW-UHFFFAOYSA-N C[Si]1(C)CCN(Cc2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CO)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GFBZGDHEMGNUFG-UHFFFAOYSA-N Cc1c(CNCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PTSATUTWTZMQBS-UHFFFAOYSA-N O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)N1CCNCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TZNGAHHNPRTWAF-UHFFFAOYSA-N Cc1c(CN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OGEVHUILHCANMC-UHFFFAOYSA-N C#CCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C chembl_34 7.5 7.0 8.0 [] [] [] fungi +QUBBBSLUIYPFJD-UHFFFAOYSA-N Cn1c(=O)c2c(ncn2CC(=O)OCc2cn(CC3OC(n4ccc(=O)[nH]c4=O)C4OC(C)(C)OC34)nn2)n(C)c1=O chembl_34 7.5 7.5 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IFTYXWZWUKRLRG-UHFFFAOYSA-N CCn1c(=O)ccn(C2OC(Cn3cc(COC(=O)C(C)n4cnc5c4c(=O)n(C)c(=O)n5C)nn3)C(O)C2O)c1=O chembl_34 7.5 7.5 8.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +DJAXYTCEYBZGKN-UHFFFAOYSA-N Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O chembl_34 7.5 7.0 7.0 gram-positive +CAXDLVRDXCCYGN-UHFFFAOYSA-N Cn1c(=O)c2c(ncn2Cc2cn(CC3OC(n4ccc(=O)[nH]c4=O)C4OC(C)(C)OC34)nn2)n(C)c1=O chembl_34 7.0 7.5 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +LMEXFKBPUNMDIN-UHFFFAOYSA-N Cn1c(=O)c2c(ncn2CC(=O)NCC(=O)OCc2cn(CC3OC(n4ccc(=O)[nH]c4=O)C4OC(C)(C)OC34)nn2)n(C)c1=O chembl_34 8.0 7.0 8.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +XZXGTEGHXDOZSB-UHFFFAOYSA-N CCn1c(=O)ccn(C2OC(Cn3cc(COC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)nn3)C(O)C2O)c1=O chembl_34 7.0 7.0 8.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +PMCVEPXGWYZFSC-UHFFFAOYSA-N C#CCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C chembl_34 7.5 7.0 7.0 [] [] [] gram-positive +VYHMWRHASOBFST-UHFFFAOYSA-N Cn1c(=O)c2c(ncn2CCCc2cn(CC3OC(n4ccc(=O)[nH]c4=O)C4OC(C)(C)OC34)nn2)n(C)c1=O chembl_34 7.5 7.5 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HHLSOQUFXQAUET-UHFFFAOYSA-N CCn1c(=O)ccn(C2OC(Cn3cc(COC(=O)C(C)NC(=O)C(C)n4cnc5c4c(=O)n(C)c(=O)n5C)nn3)C(O)C2O)c1=O chembl_34 8.0 7.0 8.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +DKHAOCKWCMAXNV-UHFFFAOYSA-N C#CCn1cnc2c1c(=O)n(C)c(=O)n2C chembl_34 7.0 7.0 8.0 [] [] [] fungi +STPQFXBWLXYZDO-UHFFFAOYSA-N C#CCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C chembl_34 7.0 7.0 7.0 [] [] [] fungi +ZGDBGBPOERFOLV-UHFFFAOYSA-N Cn1c(=O)c2c(ncn2CC(=O)NCc2cn(CC3OC(n4ccc(=O)[nH]c4=O)C4OC(C)(C)OC34)nn2)n(C)c1=O chembl_34 7.5 6.5 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZPFWGOQXZKRZAQ-UHFFFAOYSA-N CCn1c(=O)ccn(C2OC(Cn3cc(COC(=O)CNC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)nn3)C(O)C2O)c1=O chembl_34 7.0 6.5 8.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +PBPBITXPCMVJGT-UHFFFAOYSA-N C#CCCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C chembl_34 6.5 7.0 7.0 [] [] [] fungi +MUAQUWPYRBSWGY-UHFFFAOYSA-N Cn1c(=O)c2c(ncn2CC(=O)OCCCc2cn(CC3OC(n4ccc(=O)[nH]c4=O)C4OC(C)(C)OC34)nn2)n(C)c1=O chembl_34 7.5 7.5 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JUHNLFZOHPGODF-UHFFFAOYSA-N COC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N(Cc2ccccn2)C1 chembl_34 4.0 acid-fast +YZTDPXQHKLANAG-UHFFFAOYSA-N COC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N(Cc2ccc3c(c2)OCO3)C1 chembl_34 6.0 acid-fast +XZVXYIFJNMLWQK-UHFFFAOYSA-N CCCCN1CC(C(=O)OC)=Cc2cc([N+](=O)[O-])ccc21 chembl_34 5.0 acid-fast +QSWPNWUAXAIXQX-UHFFFAOYSA-N COCCCN1CC(C(=O)OC)=Cc2cc([N+](=O)[O-])ccc21 chembl_34 6.0 acid-fast +GSQBSYFNCZMREY-ZDUSSCGKSA-N COC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N([C@@H](CO)C(=O)OC)C1 chembl_34 5.0 acid-fast +LRMFJDMLCJMMEE-UHFFFAOYSA-N COC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N(CCO)C1 chembl_34 5.0 acid-fast +ATORCCJPQJFNRI-UHFFFAOYSA-N CCN(CC)CCN1CC(C(=O)OC)=Cc2cc([N+](=O)[O-])ccc21 chembl_34 5.0 acid-fast +MVOSBPVMCOXQEF-UHFFFAOYSA-N CC(C)(C)OC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)C1 chembl_34 5.0 acid-fast +ZIFPWRNSYSGRCK-UHFFFAOYSA-N CC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)C1 chembl_34 5.0 acid-fast +AGXOCPDHDOCLBD-UHFFFAOYSA-N O=C(O)C1=Cc2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)C1 chembl_34 5.0 acid-fast +XLMPHLLOUUYTRR-GFCCVEGCSA-N C[C@H](c1ccccc1)N1CC(C(=O)O)=Cc2cc([N+](=O)[O-])ccc21 chembl_34 5.0 acid-fast +ZGIZTEVABAKSFN-LBPRGKRZSA-N COC(=O)C1=Cc2cc([N+](=O)[O-])c(Cl)cc2N([C@@H](C)c2ccccc2)C1 chembl_34 5.0 acid-fast +XCLKCWORXUCPKC-HNNXBMFYSA-N COC(=O)C1=Cc2cc3ccccc3nc2N([C@@H](CO)C(=O)OC)C1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YUKAPOJCZIGQRO-UHFFFAOYSA-N CCN1CC(C(=O)OC)=Cc2cc(F)c(F)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VPCMSHJGEBTTRR-UHFFFAOYSA-N COC(=O)C1=Cc2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)C1 chembl_34 5.0 acid-fast +ZWCXYZRRTRDGQE-LUPIJMBPSA-N CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VIEGRDBKOUSUNB-RCKVHSDSSA-N CC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCS)C(C)C)C(C)C)C(C)C)C(C)C chembl_34 7.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IVSJKRMBSHQZIT-RCKVHSDSSA-N CC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZSZYHUXMNDGPDT-UYFPQKOXSA-N CC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCSSCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C chembl_34 7.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WOGCACRHIIQOLB-LSZFVWKHSA-N CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)CCSSc1ccc([N+](=O)[O-])c(C(=O)O)c1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)C(C)C)C(C)C)C(C)C chembl_34 6.0 gram-positive +GMJUYSXIAUMRJF-UHFFFAOYSA-N COc1cc(CCC(=O)CC(C)=O)cc(OC)c1OC(C)=O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WCRVDAYQYUXYAK-AATRIKPKSA-N COc1cc(OC)c(/C=C/C(=O)CC(C)=O)c(OC)c1 chembl_34 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] acid-fast +LFLQCEMVUNXVGS-UHFFFAOYSA-N CC(=O)CC(=O)CCc1ccc(O)c(O)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SMFPUCXHTIXGFG-SNAWJCMRSA-N COc1cc(/C=C/C(=O)CC(C)=O)cc(OC)c1O chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IPWKECGDVSWKLZ-UHFFFAOYSA-N COc1cc(CCC(=O)CC(C)=O)cc(OC)c1O chembl_34 5.0 [] [] [] acid-fast +RSBFMAZQKRTXRJ-GQCTYLIASA-N COc1ccc(/C=C/C(=O)CC(C)=O)cc1OC chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FPGIVNHBGSSKHP-UHFFFAOYSA-N COc1ccc(CCC(=O)CC(C)=O)cc1OC chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZSEPUIQKPYEGEY-QPJJXVBHSA-N CC(=O)CC(=O)/C=C/c1ccc(O)cc1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DEJCSXAJLKRSRK-UHFFFAOYSA-N CC(=O)CC(=O)CCc1ccc(O)cc1 chembl_34 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SQDOMQCCCHMXBP-HWKANZROSA-N COc1cc(/C=C/C(=O)CC(C)=O)ccc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ASOVUCJFCHQGTH-UHFFFAOYSA-N COc1cc(CCC(=O)CC(C)=O)ccc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +TWGDEEZMVPYRMP-ZZXKWVIFSA-N CC(=O)CC(=O)/C=C/c1ccc(OC(C)=O)cc1 chembl_34 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VSRLFUSGJBCYME-FNORWQNLSA-N COc1ccc(/C=C/C(=O)CC(C)=O)c(OC)c1OC chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MCLOSNALELLWRW-ZZXKWVIFSA-N COc1ccc(/C=C/C(=O)CC(C)=O)cc1 chembl_34 4.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +AAVAZHXKSHERQA-UHFFFAOYSA-N COc1ccc(CCC(=O)CC(C)=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SEOGGTOIKLUNNM-DUXPYHPUSA-N CC(=O)CC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ANQNPZDVRTYQNE-AATRIKPKSA-N COc1cc(/C=C/C(=O)CC(C)=O)cc(OC)c1OC chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +COERGQLNLZNYLZ-VQIIKMDRSA-N CO[C@H](C(=O)O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 chembl_34 6.0 5.0 gram-positive +QUGQHCSHBGAXCK-AWLITPKASA-N CO[C@@H](C(N)=O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)c(O)c3OC(C)C)c(O)c2OC(C)C)cc1 chembl_34 8.0 7.0 gram-positive +HPDAHGRYYHSHHB-YFXFWNCGSA-N CO[C@@H](C(N)=O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 chembl_34 7.0 6.0 gram-positive +MAOKIXZOOAFLIU-CAOOACKPSA-N Cc1ccc(/C=N/NCc2ccc(O)cc2O)cc1Cl chembl_34 5.0 5.0 [] [] [] gram-positive +HNTIWALBJZIMKT-DJKKODMXSA-N Oc1ccc(/C=N/NCc2cccc(C(F)(F)F)c2)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +JAKMTPYJEJCZOC-AWQFTUOYSA-N Oc1ccc(/C=N/NCc2ccc(C(F)(F)F)cc2)c(O)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +HCZXBTALDGQIPO-OZYYYBKGSA-N Nc1ncc([C@@H]2[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]2c2cnc(N)[nH]2)[nH]1 chembl_34 5.5 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +QKJAXHBFQSBDAR-OWOJBTEDSA-N Nc1ncc(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +IHJMTJAXZQHBQK-UHFFFAOYSA-N COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LRNYBFUDKFHGJW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2ccccc2)N2CCOCC2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-negative +CJFJAUJGERRKET-UHFFFAOYSA-N O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2ccc(Cl)cc2)N2CCOCC2)c([N+](=O)[O-])c1 chembl_34 4.0 4.0 4.0 fungi +BWQOOSMCKQGJAF-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(N2CCOCC2)N2C(c3ccccc3)CC(O)N2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 chembl_34 6.0 4.0 4.0 gram-positive +AZOZIXVJLSKQKA-UHFFFAOYSA-N CN(C)c1ccc(C(N2CCOCC2)N2C(c3ccccc3)CC(O)N2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 chembl_34 6.0 4.0 6.0 fungi +OZCYORJTHITAAN-PYCFMQQDSA-N CC(C)=CCC/C(C)=C\C(N1CCOCC1)N1C(c2ccccc2)CC(O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 5.0 5.0 fungi +RLSXGUYZEQUXSX-UHFFFAOYSA-N O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2ccco2)N2CCOCC2)c([N+](=O)[O-])c1 chembl_34 5.0 4.0 6.0 fungi +UBEPXRNJSYGPJM-UHFFFAOYSA-N O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2cncs2)N2CCOCC2)c([N+](=O)[O-])c1 chembl_34 4.0 5.0 4.0 gram-negative +BOOGWAMXFURMPS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2ccc(O)cc2)N2CCOCC2)c([N+](=O)[O-])c1 chembl_34 5.0 5.0 fungi +GDPQNACKZIOCIV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2c[nH]c3ccccc23)N2CCOCC2)c([N+](=O)[O-])c1 chembl_34 6.0 5.0 4.5 gram-positive +IPGABEZIYQQDNO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2ccccn2)N2CCOCC2)c([N+](=O)[O-])c1 chembl_34 5.0 4.5 5.0 fungi +CFTNLCMFJKWUBB-UHFFFAOYSA-N O=[N+]([O-])c1ccc(N2C(O)CC(c3ccccc3)N2C(c2ccc3c(c2)OCO3)N2CCOCC2)c([N+](=O)[O-])c1 chembl_34 5.0 4.5 gram-negative +XGXXDHXLVWTTJQ-UHFFFAOYSA-N COc1ccc(C(N2CCOCC2)N2C(c3ccccc3)CC(O)N2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 chembl_34 5.0 5.0 fungi +UNRFEAWLWLPTTC-AFUMVMLFSA-N C/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1sc(-c2ccccc2)nc1C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HKMOKWISKDMLMD-PCLIKHOPSA-N C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1sc(-c2ccccc2)nc1C chembl_34 6.0 6.0 [] [] [] gram-positive +HNWAOXQUAXIEIQ-NRFANRHFSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OXFZCKIOKCYBKA-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PVFPWAHGOIMJBY-NRFANRHFSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2Cl)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PLMFSHCGYDRAFH-NRFANRHFSA-N Cc1ccccc1-c1ccc(C(=O)N[C@@H](Cn2ccnc2)C(=O)OC(C)C)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +LECXROOYHDFXDA-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1 chembl_34 6.5 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +GWVWZJDELXVCNR-NRFANRHFSA-N Cc1ccc(-c2ccc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OC(C)C)cc2)cc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BVYJTPIGOFLPPD-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 chembl_34 6.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +QTNKNAQUMIUIRO-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2cccc(F)c2)cc1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +GNGIVBVTXCGBGL-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QNOCIRIQKXPUAE-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2cc(F)ccc2F)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +KRTKRLZPLFLEGJ-IBGZPJMESA-N CC(C)OC(=O)[C@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.5 [] [] [] fungi +RZFUYZBHHOTDQD-FQEVSTJZSA-N CC(C)COC(=O)[C@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CEJFJBITCCNTOY-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KCUJMWQWIXAOCT-FQEVSTJZSA-N CCCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +HHDRURPJOHLISB-IBGZPJMESA-N CCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1 chembl_34 6.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HUPMFKWQKDQLDA-SFHVURJKSA-N COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KRXJOWDVRBTAGW-NRFANRHFSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IRPWNLLRPUUENV-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +BGJLLVCRNMWTNA-SFHVURJKSA-N COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +YIJUYZNEIGFWAF-HXUWFJFHSA-N CC(C)COC(=O)[C@@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +GSGZTXYCUDGRGH-LJQANCHMSA-N CC(C)OC(=O)[C@@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2F)cc1 chembl_34 6.0 [] [] [] fungi +SVKWMNJUBVQCMA-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)cc2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SSCMGVJWFWWDLI-QFIPXVFZSA-N Cc1ccccc1-c1ccc(C(=O)N[C@@H](Cn2ccnc2)C(=O)OCC(C)C)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NMXBNQBKXBDOLT-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CAWWRSDHYXKENH-NRFANRHFSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2cccc(C#N)c2)cc1 chembl_34 5.0 fungi +MADLVOPNVSOWGI-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NYYQBSUCPHNFQS-UHFFFAOYSA-N COc1cc(=O)oc(CO)c1C chembl_34 5.0 5.0 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +VTAGIXKLJWOHCH-JVXZTZIISA-N CCC[C@H]1Cc2oc(=O)cc(OC)c2[C@H](O)O1 chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +VWYYNACOORUTNR-KCJUWKMLSA-N CCC[C@H]1OCc2c(OC)cc(=O)oc2[C@H]1O chembl_34 4.0 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +OFCZYAPTCLNKHM-IXYMDDJUSA-N COC(=O)[C@]12Oc3cccc(O)c3C(=O)[C@@H]1[C@H](O)C[C@@H](C)[C@@H]2O chembl_34 4.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] fungi +MTOZXGOYXQPCBP-QMMMGPOBSA-N CCC[C@H]1Cc2oc(=O)cc(OC)c2CO1 chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +SUAOKGAOBSNFQV-UHFFFAOYSA-N O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccc(Cl)cc2O)cc(Cl)c1Cl chembl_34 7.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +QDHOADGXSRQYEP-UHFFFAOYSA-N O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2cc(F)ccc2O)cc(Cl)c1Cl chembl_34 7.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +OJINEBVBQGMEOP-UHFFFAOYSA-N O=C(c1cc(Br)c(F)[nH]1)c1cc(Cl)cc(Cl)c1O chembl_34 7.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +IJADFNLHNSFJDN-UHFFFAOYSA-N O=C(c1cc(Br)c(Br)[nH]1)c1cc(Cl)cc(Cl)c1O chembl_34 7.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +KDIXCPYRWSTGAX-UHFFFAOYSA-N O=C(c1cc(Cl)cc(Cl)c1O)c1[nH]c(F)c(Br)c1Br chembl_34 7.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +RGVQVAZPGYRBNX-UHFFFAOYSA-N COc1c(F)cc(F)cc1C(=O)c1[nH]c(Br)c(Br)c1Br chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +FZASYRONQOABRB-UHFFFAOYSA-N O=C(c1cc(F)cc(F)c1O)c1[nH]c(Br)c(Br)c1Br chembl_34 7.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +VFNOPFALWKILSZ-UHFFFAOYSA-N O=C1CSc2ccc(CNC3CCN(CC4CCN5C(=O)C=CC6N=CC(=O)N4C65)CC3)nc2N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +OUPZKYSPOJYNPP-UHFFFAOYSA-N COc1ccc2ncc(=O)n(-c3cnc4c(c3)CCC(NCc3ccc5c(n3)NC(=O)CO5)C4)c2n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +AURRWVHQGAJKAY-UHFFFAOYSA-N O=C1COc2ccc(CNC3CCN(CC4CCc5c(F)ccc6ccc(=O)n4c56)CC3)nc2N1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BGAWOBWKWFELRA-UHFFFAOYSA-N O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5cc(F)ccc54)CC3)nc2N1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XIOSYABBIYIWTR-UHFFFAOYSA-N CCCCCCN1CCC(CCC(O)c2ccnc3ccc(OC)cc23)C(CC)C1 chembl_34 2.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XSADANVQDRXLSC-UHFFFAOYSA-N CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OCC3CCOCC3)nc2s1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +NGZIVULTWNNOER-UHFFFAOYSA-N CCOc1ccc2nc(NC(=S)Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)sc2c1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +ORXFRPFZAAVUFQ-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4ccc([N+](=O)[O-])cc4s3)cc2)nc(OC)n1 chembl_34 4.0 4.0 4.0 fungi +ZZVSSAUHTXCFPU-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4c(OC)cccc4s3)cc2)nc(OC)n1 chembl_34 5.0 3.5 4.5 [] [] ['Alkaloids'] gram-positive +MPHHBPZSFSDWCJ-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3nc4cc(C)c(C)cc4s3)cc2)nc(OC)n1 chembl_34 6.0 5.0 5.5 [] [] ['Alkaloids'] gram-positive +NSSZAHQFICWNFZ-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccncc3)cc2)nc(OC)n1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GYVOASKCDMSZOG-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(=O)[nH]c(=O)[nH]3)cc2)nc(OC)n1 chembl_34 6.0 4.5 5.0 [] [] ['Alkaloids'] gram-positive +VADPTRCPAURBOK-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(=O)n(C)c(=O)n3C)cc2)nc(OC)n1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OUCVBBDVSPPYTB-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cnccn3)cc2)nc(OC)n1 chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] fungi +ZJQSAXRUFWTTBT-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc4c(C)cc(=O)oc4c3)cc2)nc(OC)n1 chembl_34 5.5 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FFSCDLWVONOGQH-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)NN3C(=O)CSC3=S)cc2)nc(OC)n1 chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] fungi +CHGGLFCTFMEKMZ-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(C)nc4ccccc34)cc2)nc(OC)n1 chembl_34 4.0 3.5 4.0 [] [] ['Alkaloids'] fungi +RWENJUYSLKRIMB-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC3CCN(Cc4ccccc4)CC3)cc2)nc(OC)n1 chembl_34 5.0 3.5 4.0 [] [] ['Alkaloids'] gram-positive +WVUNBZQIYHXINN-UHFFFAOYSA-N COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc4nsnc34)cc2)nc(OC)n1 chembl_34 6.0 5.0 5.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JNZKYHKONPBGDH-HRFYWOEGSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc[nH]c4)cc3)CS[C@H]12)c1nsc(N)n1 chembl_34 6.0 6.0 gram-positive +LCXMVWAINJDBFF-IIQBEASMSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4c[nH]c(C(=O)O)c4)cc3)CS[C@H]12)c1nsc(N)n1 chembl_34 5.0 6.0 gram-negative +USFDZTJOPGXJOX-CEWHVJGHSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4c[nH]c(C(=O)NC#N)c4)cc3)CS[C@H]12)c1nsc(N)n1 chembl_34 5.0 6.0 gram-negative +PFFCOOLVZAHBML-DPLGVMEISA-M CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +YMVSVFKRFUHEJV-XVLYQPKPSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 6.5 gram-negative +RBROHYUBJDGPEK-TWOXCBTDSA-M CCCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 6.0 gram-positive +PYJDJSQAMPNKJC-DMJOAIRBSA-M N#C/N=C(\[O-])c1cc(-c2cc[n+](CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OCCF)c5csc(N)n5)[C@H]4SC3)cc2)n[nH]1.[Na+] chembl_34 6.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +POHBUTLGOYRVQY-UGAUOOJHSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1nc(N)sc1Cl.[Na+] chembl_34 7.0 6.5 gram-positive +YHOQMCGRTOOLEY-IFDRBCKCSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C=CC[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +YHOQMCGRTOOLEY-DJVFZAGTSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 6.5 gram-negative +YHOQMCGRTOOLEY-BWNUFBPSSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C([O-])=N/C#N)[nH]n4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +RWMXELMSSAKIKP-YRAPGGDESA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C([O-])=N/C#N)n(C)n4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +QIKMRXORLHXPSX-QSSXCIHMSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-n4ccc(/C([O-])=N/C#N)n4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +MRSGICNXGYRTFT-UKCAZJRDSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4c[nH]c(/C([O-])=N/C#N)c4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +CNRIIGAATYDXOK-HUXASVPGSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C([O-])=N/C#N)n(C)c4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +JGMILBNUAPLQJP-YNMHOYHFSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4c[nH]c(/C([O-])=N/C#N)c4C)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +UJFVDTXPMXYPSJ-BDSOMMBLSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4csc(/C([O-])=N/C#N)c4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +UJHNLGJSVBDNHX-QSSXCIHMSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4cc(/C([O-])=N/C#N)on4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +FPDDCRUBYBPOFZ-OYWXFJGNSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4csc(/C([O-])=N/C#N)n4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +ZLWXSPYAHMHRND-OYWXFJGNSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(-c4nc(/C([O-])=N/C#N)cs4)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +KGMIDYJUHYBMGJ-YYQCNAHHSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cccc(/C([O-])=N/C#N)c3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +PVKYGVJILFDDDV-QNSJVSDRSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc(/C([O-])=N/C#N)cc3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +CXJUKPLHSXIEPV-NIHOFXNJSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cccc4[nH]c(/C([O-])=N/C#N)cc43)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +OHLTXOWSEOVVFQ-HVAKOKSZSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc4[nH]c(/C([O-])=N/C#N)cc4c3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +GVJIYRUSYRHXSD-RARPNYELSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cccc4cc(/C([O-])=N/C#N)[nH]c43)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +AAOBTTABAFFBNM-AZAUYYIQSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc4sc(/C([O-])=N/C#N)nc4c3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +WKQFWTQPWDAXTG-NYRHIKKRSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccc4c(/C([O-])=N\C#N)cccc4c3)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 6.0 7.0 gram-negative +KGTUSFAWVQYVFY-NYRHIKKRSA-M CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3cccc4cc(/C([O-])=N/C#N)ccc43)CS[C@H]12)c1csc(N)n1.[Na+] chembl_34 7.0 7.0 gram-positive +GSWMHEASAJSQPZ-UHFFFAOYSA-N COc1ccc(Cn2cc(-c3cnc(N)s3)c(=O)c3cc(F)cc(F)c32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GVQJERKWVUWDOZ-UHFFFAOYSA-N Nc1ncc(-c2cn(Cc3ccc([N+](=O)[O-])cc3)c3c(F)cc(F)cc3c2=O)s1 chembl_34 4.0 4.0 gram-positive +OFGGGNGFGHTTHB-UHFFFAOYSA-N CCCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +BACATELHIOWPDO-UHFFFAOYSA-N CCCCCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +HVDGYPDHIJYJSR-UHFFFAOYSA-N CCCCCCCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +STQKZSXNFXVISW-UHFFFAOYSA-N CCCCCCCCCCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KVKOXGKJYJVHBJ-UHFFFAOYSA-N CCCCCCCCCCCCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GULXJYBLZIOIAD-UHFFFAOYSA-N C#CCn1cc(-c2cnc(N)s2)c(=O)c2cc(F)cc(F)c21 chembl_34 5.0 5.0 [] [] [] gram-positive +ZRMCBAINHFHGAD-UHFFFAOYSA-N Nc1ncc(-c2cn(Cc3ccccc3F)c3c(F)cc(F)cc3c2=O)s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QAVZRPIMYKOUIF-UHFFFAOYSA-N Nc1ncc(-c2cn(Cc3cccc(F)c3)c3c(F)cc(F)cc3c2=O)s1 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RSRKQKVNDJVABT-UHFFFAOYSA-N Nc1ncc(-c2cn(Cc3ccc(F)cc3)c3c(F)cc(F)cc3c2=O)s1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +SMLUJOUBPMYZMY-UHFFFAOYSA-N Nc1ncc(-c2cn(Cc3ccccc3Cl)c3c(F)cc(F)cc3c2=O)s1 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YYOHCMOLCWRXDS-UHFFFAOYSA-N Nc1ncc(-c2cn(Cc3cccc(Cl)c3)c3c(F)cc(F)cc3c2=O)s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OTKUXXNMVQFXBL-UHFFFAOYSA-N Nc1ncc(-c2cn(Cc3ccc(Cl)cc3)c3c(F)cc(F)cc3c2=O)s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CUNRKJOPMNPMQS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3)SC2)cc1 chembl_34 5.0 acid-fast +YRMKYQGNEWFMRG-UHFFFAOYSA-N COc1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IRYVSWYPAKNUCY-UHFFFAOYSA-N c1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RGTZOCRUPYJLTL-UHFFFAOYSA-N COc1ccc(C2=Nn3c(nnc3-c3ccncc3F)SC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BIIMSUMUZBLRHD-UHFFFAOYSA-N Clc1ccc(-c2nnc3sc(COc4ccc(Br)cc4)nn23)cc1 chembl_34 5.5 [] [] [] acid-fast +UHLJWLPAFVLXAD-UHFFFAOYSA-N Brc1ccc(OCc2nn3c(-c4ccc(Br)cc4)nnc3s2)cc1 chembl_34 5.5 [] [] [] acid-fast +KKMLKOAASIIFME-UHFFFAOYSA-N c1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +SNUMHBBJYVDOPJ-UHFFFAOYSA-N Brc1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BYESWSQDZBTENI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1 chembl_34 6.5 acid-fast +QBDFAEKUFFGECG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(Cc4ccc5ccccc5c4)nnc3SC2)cc1 chembl_34 5.0 acid-fast +SHTMRTXKDHPRFU-UHFFFAOYSA-N COc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KVABFXYILMLXDK-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccncc3F)SC2)cc1 chembl_34 5.5 acid-fast +PQPRQEPXRFRDNV-UHFFFAOYSA-N Fc1ccc(-c2nnc3sc(COc4ccccc4)nn23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VLDOUJCYZGDBGY-YHYXMXQVSA-N O=C1NC(=S)S/C1=C\c1cc2cc(Cl)ccc2nc1Cl chembl_34 5.5 6.0 4.0 [] [] ['Alkaloids'] gram-negative +LTQTZSNIAPXECG-WDZFZDKYSA-N COc1ccc2nc(Cl)c(/C=C3\SC(=S)NC3=O)cc2c1 chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JRWZRGQJPGYAMT-YHYXMXQVSA-N O=C1NC(=S)S/C1=C\c1cc2cc(F)ccc2nc1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +YIUQYCZFJYWHGP-GHXNOFRVSA-N CCOc1ccc2nc(Cl)c(/C=C3\SC(=S)NC3=O)cc2c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YFULVWBGGSCGCN-POHAHGRESA-N O=C1NC(=S)S/C1=C\c1cc2ccccc2nc1Cl chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JQOKIJSOAWHBQK-POHAHGRESA-N Cc1cccc2cc(/C=C3\SC(=S)NC3=O)c(Cl)nc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SNVPIIOPFHCCJO-WDZFZDKYSA-N Cc1ccc2cc(/C=C3\SC(=S)NC3=O)c(Cl)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CZNJCRQWSCOQJP-WDZFZDKYSA-N Cc1ccc2nc(Cl)c(/C=C3\SC(=S)NC3=O)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FGTOPILFJYNJFG-WZUFQYTHSA-N COc1ccc2cc(/C=C3\SC(=S)NC3=O)c(Cl)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ABQUZFQVDFGVOL-WDZFZDKYSA-N O=C(O)CN1C(=O)/C(=C/c2cc3ccccc3nc2Cl)SC1=S chembl_34 4.0 [] [] ['Alkaloids'] fungi +MBXNPDJWOHIFMH-SDQBBNPISA-N Cc1ccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(Cl)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KUIDGZDVKKYAJH-SDQBBNPISA-N Cc1ccc2nc(Cl)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QAZOQRBFOKJXBC-XGICHPGQSA-N COc1ccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(Cl)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +XBBOSEHZVWZEKO-SDQBBNPISA-N COc1ccc2nc(Cl)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FEZRGZDAOBXMNZ-WZUFQYTHSA-N O=C(O)CN1C(=O)/C(=C/c2cc3cc(Cl)ccc3nc2Cl)SC1=S chembl_34 4.0 [] [] ['Alkaloids'] fungi +POESTPNCHTZJNJ-WZUFQYTHSA-N O=C(O)CN1C(=O)/C(=C/c2cc3cc(F)ccc3nc2Cl)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] fungi +AXCUQIGAJISBMG-WQLSENKSSA-N O=C(O)CCN1C(=O)/C(=C/c2cc3ccccc3nc2Cl)SC1=S chembl_34 4.0 [] [] ['Alkaloids'] fungi +GTKOIUOUOMLSMT-WQLSENKSSA-N Cc1cccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(Cl)nc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CPNCJIXWDILRHI-JYRVWZFOSA-N Cc1ccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(Cl)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OLAAUTSHWHZLOB-JYRVWZFOSA-N Cc1ccc2nc(Cl)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QNDNHTNVMGFPFU-QPEQYQDCSA-N COc1ccc2cc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(Cl)nc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PLDBKGNGJRPDAH-JYRVWZFOSA-N COc1ccc2nc(Cl)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OFFHLRXWZUQGFL-ZROIWOOFSA-N CCOc1ccc2nc(Cl)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DQDIGPSFZBAAOH-GHXNOFRVSA-N O=C(O)CCN1C(=O)/C(=C/c2cc3cc(Cl)ccc3nc2Cl)SC1=S chembl_34 4.0 [] [] ['Alkaloids'] fungi +CTZJWLIMIUUWDC-GHXNOFRVSA-N O=C(O)CCN1C(=O)/C(=C/c2cc3cc(F)ccc3nc2Cl)SC1=S chembl_34 5.0 [] [] ['Alkaloids'] fungi +WLXQDVIWYZZOBU-WDZFZDKYSA-N Cc1cccc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(Cl)nc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AQSSIARJWLYABS-QPEQYQDCSA-N CCOc1ccc2nc(Cl)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OVCKPGXAQBUINZ-MRXNPFEDSA-N CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C2CCCCC2)c1O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +FXWDDFVSUTUPIH-CQSZACIVSA-N CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C2CCC2)c1O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +ZZKSHYIAQLOKGO-RUZDIDTESA-N CCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 6.0 ['Oligomeric phloroglucinols (phlorotannins)'] ['Phloroglucinols'] ['Polyketides'] gram-positive +DGLAZQWTELIVNQ-HSZRJFAPSA-N CCCCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 6.0 ['Oligomeric phloroglucinols (phlorotannins)'] ['Phloroglucinols'] ['Polyketides'] gram-positive +PVPFUXOIUXGLEF-OAQYLSRUSA-N CCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 6.0 ['Oligomeric phloroglucinols (phlorotannins)'] ['Phloroglucinols'] ['Polyketides'] gram-positive +HMWATWPSHZMOKM-HXUWFJFHSA-N CCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 7.0 ['Oligomeric phloroglucinols (phlorotannins)'] ['Phloroglucinols'] ['Polyketides'] gram-positive +HOZLCPNMLQVOMG-LJQANCHMSA-N CCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 7.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +JPXIACHSNQFEQX-GOSISDBHSA-N CCCCCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +DUHIHDHGGRKTIF-QGZVFWFLSA-N CCCCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 7.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +JFICEMZXXQEGEW-MRXNPFEDSA-N CCCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +MOYNBIDAXLIYCH-OAHLLOKOSA-N CCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +YSAVKMRGMAQMHR-CQSZACIVSA-N CC(C)CC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +PHQBODASZGDVHB-CQSZACIVSA-N CCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +ZGUNMNCNGJXADK-CYBMUJFWSA-N CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +UECDYBKDDWOBDO-CYBMUJFWSA-N CCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +NSQAQZIGURRCJE-GFCCVEGCSA-N CCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +PPBATYRJEOCXTH-GFCCVEGCSA-N CC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +FRHJGBXHZJYESM-QGZVFWFLSA-N CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)Cc2ccccc2)c1O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +HHJHPUSCBRWAAX-GOSISDBHSA-N CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)CCc2ccccc2)c1O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +AFTQNRZQIQUSSZ-OAHLLOKOSA-N CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C2CCCC2)c1O chembl_34 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +OPECBHGHSFBITB-UHFFFAOYSA-N O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21 chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +RQKNUWMTUVJWOA-UHFFFAOYSA-N O=C1C(c2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21 chembl_34 4.0 3.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BWZDDINMZGWTLB-UHFFFAOYSA-N Cc1ccc(C2=CC(=O)c3ccccc3C2=O)cc1C chembl_34 3.0 3.0 ['Bisnaphthalenes', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +DMMBWVVMUIDJOZ-UHFFFAOYSA-N Cc1cc(C)c(C2=CC(=O)c3ccccc3C2=O)c(C)c1 chembl_34 5.0 3.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +DFVWJWBCOPIXQK-UHFFFAOYSA-N COc1cc2ccc(C3=CC(=O)c4ccccc4C3=O)cc2cc1OC chembl_34 3.0 3.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +FGISATBZBGMRTK-UHFFFAOYSA-N COc1ccc(C2=CC(=O)c3ccccc3C2=O)c(OC)c1 chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +FXOYKBOEYLSSNH-UHFFFAOYSA-N COc1cc(OC)c(C2=CC(=O)c3ccccc3C2=O)c(OC)c1 chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +AAKKPLQOFHNLCZ-UHFFFAOYSA-N CN(C)c1ccc(C2=CC(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +DDJAHZCDJBXNKJ-UHFFFAOYSA-N Cc1cc(N(C)C)ccc1C1=CC(=O)c2ccccc2C1=O chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +BRIPZVHSOGRRBX-UHFFFAOYSA-N O=C1C=C(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)C(=O)c2ccccc21 chembl_34 4.0 4.0 [] [] [] gram-positive +SARFYSODZYFGAM-UHFFFAOYSA-N COc1cc(N(C)C)ccc1C1=CC(=O)c2ccccc2C1=O chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +NTLKLDCGCWDIAS-UHFFFAOYSA-N COc1cc(NC(C)=O)ccc1C1=CC(=O)c2ccccc2C1=O chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +IPGKDLJNPNTBOU-NSHDSACASA-N O=C1C=C(N2CCC[C@H]2C(=O)O)C(=O)c2ccccc21 chembl_34 4.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +YNZOSLYBGSQGAH-ZDUSSCGKSA-N CC(C)[C@H](NC1=CC(=O)c2ccccc2C1=O)C(=O)O chembl_34 3.0 3.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +DZZUYZXINNHEGM-SFHVURJKSA-N O=C1C=C(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(=O)c2ccccc21 chembl_34 3.5 3.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +KCPMHRLUPIDTMI-MRXNPFEDSA-N O=C1C=C(N[C@@H](C(=O)O)c2ccccc2)C(=O)c2ccccc21 chembl_34 3.5 3.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +KEYVAASWEPSPMT-QMMMGPOBSA-N COC(=O)[C@H](C)NC1=CC(=O)c2ccccc2C1=O chembl_34 4.0 3.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +CIDYIYSNDAJNGX-UHFFFAOYSA-N O=C1C=C(c2ccccc2)C(=O)c2ccccc21 chembl_34 4.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +TYIFHIPHFGFPNC-UHFFFAOYSA-N CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(F)c(OC)c3)cc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SXLSBBLEGQOAPM-XZTGLORVSA-N CCCCCCc1ccc(-c2ccc(C(=O)N3CC(CN)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@H](C)O)cc2)cc1 chembl_34 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HDLDCBRJPXNIRS-MTSABUTBSA-N CCCCCCc1ccc(-c2ccc(C(=O)N3CC(CN)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B(O)O)[C@H](C)O)cc2)cc1 chembl_34 7.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GEYGNVDKVCBTHZ-CKMFNRHASA-N CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@H](C)O)cc2)cc1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MFCQHFXDLFAHPD-VSODZVRKSA-N CCCCCCc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@H](C)O)cc2)cc1 chembl_34 5.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OFCFNKFSXPWECE-GAJBLSCZSA-N CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C=O)[C@H](C)O chembl_34 4.0 ['Lipopeptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-negative +DFHZYIDNBPWGQT-FDSSAQMGSA-N CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@H](C)O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SGHXIMWXSQFATO-CEXSMSLVSA-N CCCCCCc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B(O)O)[C@H](C)O)cc2)cc1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JXIZHUIDLJILCM-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cc(=O)oc2ccc(C)cc12 chembl_34 5.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OKWZSEJUAHWOII-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cc(=O)oc2ccc(OC)cc12 chembl_34 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DBEYRDKEHHYVBA-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cc(=O)oc2ccc(Cl)cc12 chembl_34 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JWAOWICMRWKNGK-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cc(=O)oc2cc(C)ccc12 chembl_34 5.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BNPVONLSSXDHKB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=O)NC1c1cc(=O)oc2c1ccc1ccccc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YGDJWEWPLQGKEI-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1cc(=O)oc2ccc(C)cc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GOJVJANVZULYDB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1cc(=O)oc2ccc(OC)cc12 chembl_34 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FKNRFYNPFPZEEH-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1cc(=O)oc2ccc(Cl)cc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UIUMHEWEDAXIDL-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1cc(=O)oc2cc(C)ccc12 chembl_34 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UYRDWJMJUHCLEY-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(=S)NC1c1cc(=O)oc2c1ccc1ccccc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FQDOVSMWQQHNEI-NIXBXIHNSA-N CC(=O)O.CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)NC(=O)/C=C/c1ccccc1 chembl_34 4.5 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UNRCMCRRFYFGFX-TYPNBTCFSA-N CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O chembl_34 6.0 ['Dipeptides', 'Imidazole alkaloids'] ['Histidine alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] fungi +AANRCAZDPPXTKN-XCMCHEKJSA-N C=CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O chembl_34 6.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +GWMHBVLPNWHWGW-CNYBTUBUSA-N C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)[C@H](Cc2ccccc2)NC1=O chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WQLCSAGAYXILNG-MTGQLBPLSA-N CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(F)c2)[nH]c1=O.O=C(O)C(F)(F)F chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +XKSCQLNKHCLVMJ-WVVHVAJVSA-N COc1cc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)cc(OC)c1OC chembl_34 7.0 [] ['Histidine alkaloids'] ['Alkaloids'] fungi +DGYLPKLMTJWZKY-TYPNBTCFSA-N COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)c(OC)c1OC chembl_34 7.0 [] ['Histidine alkaloids'] ['Alkaloids'] fungi +PZCFAJNTPKRLGN-QTNMRXCUSA-N CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)[C@H](Cc2ccccc2)NC1=O chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RTCIKUMODPANKX-UYXJWNHNSA-M NC(=O)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +PKMNDDZSIHLLLI-UHFFFAOYSA-N CC(=O)N(O)CCCP(=O)(O)O chembl_34, spark 4.5 [] [] [] gram-negative +ZXTHWIZHGLNEPG-UHFFFAOYSA-N c1ccc(C2=NCCO2)cc1 chembl_34 5.0 [] [] [] gram-negative +NYTUDOKVKPJSOI-UHFFFAOYSA-N Cc1ccc(C2=NCCO2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KMWZCMUULSFFBR-UHFFFAOYSA-N CCc1ccc(C2=NCCO2)cc1 chembl_34 5.0 [] [] [] gram-negative +IJXFZPYQUWPASF-UHFFFAOYSA-N CCCc1ccc(C2=NCCO2)cc1 chembl_34 5.0 [] [] [] gram-negative +LSVJXMSAHGXFOC-UHFFFAOYSA-N CCCCc1ccc(C2=NCCO2)cc1 chembl_34 5.0 [] [] [] gram-negative +MOBRBHDLZDJEQY-UHFFFAOYSA-N CCCCCCCc1ccc(C2=NCCO2)cc1 chembl_34 6.0 [] [] [] gram-negative +QIZVHNATKXIRJW-UHFFFAOYSA-N CCCCCCCCc1ccc(C2=NCCO2)cc1 chembl_34 6.0 [] [] [] gram-negative +XCTSWACZGLKWKZ-UHFFFAOYSA-N CCCCCCCCCc1ccc(C2=NCCO2)cc1 chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +WNYYSXNKYWRAQE-UHFFFAOYSA-N CCCCCCCCCCc1ccc(C2=NCCO2)cc1 chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +RUWXYKQDMLEAPE-UHFFFAOYSA-N c1cc(C2=NCCO2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZXMBOAMVBSSAKY-UHFFFAOYSA-N CN(C)c1ccc(C2=NCCO2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KNELIOTUPCHJCS-ISLYRVAYSA-N c1ccc(/N=N/c2ccc(C3=NCCO3)cc2)cc1 chembl_34 5.0 [] [] [] gram-negative +JBPBWSKDBJRSAU-UHFFFAOYSA-N c1ccc2cc(C3=NCCO3)ccc2c1 chembl_34 5.0 [] [] [] gram-negative +HUSGHAKQCRNCES-UHFFFAOYSA-N Fc1cc(C2=NCCO2)ccc1C(F)(F)F chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RCJKBJDBVQKYDU-UHFFFAOYSA-N Fc1cc(C2=NCCO2)cc(F)c1F chembl_34 5.0 [] [] [] gram-negative +SJJQTHCDSIMQGE-UHFFFAOYSA-N Brc1cccc(C2=NCCO2)c1 chembl_34 5.0 [] [] [] gram-negative +NDAJRGYVXNVVNP-VOTSOKGWSA-N C(=C/c1ccccc1)\C1=NCCO1 chembl_34 4.0 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] gram-negative +FIWSJONSEJVMEV-UHFFFAOYSA-N CCCCCCc1ccc(C2=NCCCO2)cc1 chembl_34 5.0 [] [] [] gram-negative +LZQXTZPZTXSTBQ-UHFFFAOYSA-N CCCCCc1ccc(-c2ncco2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +MSHLRSIZLXIMNW-UHFFFAOYSA-N CCCCCCc1ccc(-c2ncco2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XDBFPGOAPSQAEQ-UHFFFAOYSA-N CCCCCCc1ccc(-c2cncnc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GIPBMBKVXDPBDE-UHFFFAOYSA-N CCCCCCc1ccc(-c2ccncc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +MAFHFIOEGUNLPV-UHFFFAOYSA-N CCCCCc1ccc(C2=NCCS2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RVHBKBVVCAMLRJ-UHFFFAOYSA-N CCCCCCc1ccc(C2=NCCS2)cc1 chembl_34 6.0 [] [] [] gram-negative +PPTCMFNKKCRYRV-UHFFFAOYSA-N CCCCCCc1ccc(C2=NCCN2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QKGIZYJQXNRYGW-UHFFFAOYSA-N CCCCCCc1ccc(-c2ncc[nH]2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ARUVDDJWHNNRPA-UHFFFAOYSA-N CCCCCCc1ccc(C2OCCO2)cc1 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +YJQDJEZSXQAPDK-UHFFFAOYSA-N CCCCCCc1ccc(C2SCCS2)cc1 chembl_34 5.0 [] [] [] gram-negative +CPEPWESLFZVUEP-UHFFFAOYSA-N CCCCCCc1ccc(C(=O)O)cc1 chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +RTTGTHPEVMEHEK-UHFFFAOYSA-N CCCCCCc1ccc(C(=O)OC)cc1 chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +AICYMJTWPXTHDG-UHFFFAOYSA-N CCCCCCc1ccc(-c2c[nH]c(N)n2)cc1 chembl_34 4.0 7.0 [] [] ['Alkaloids'] acid-fast +PAXWOJQMPNYOAQ-UHFFFAOYSA-N CCCCCCc1ccc(C2=NCCO2)cc1 chembl_34 8.0 [] [] [] gram-negative +DAHCKNWWSVOVHS-UHFFFAOYSA-L CCCCCCCC[n+]1nn(CCCCCCn2n[n+](CCCCCCCC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 5.0 5.0 fungi +VGKIGEHTZKSHHJ-UHFFFAOYSA-L CCCCCC[n+]1nn(CCCCCCn2n[n+](CCCCCC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 5.0 4.0 gram-positive +PENUNHPBVFAWKN-UHFFFAOYSA-L CCCCCCCCCC[n+]1nn(CCCCCCn2n[n+](CCCCCCCCCC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 5.0 5.0 fungi +VISMKDQSIPNRLI-UHFFFAOYSA-L CCCC[n+]1nn(CCCCCCn2n[n+](CCCC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 4.0 4.0 gram-positive +GOEIFNPVQYMOQO-UHFFFAOYSA-L CC[n+]1nn(CCCCCCn2n[n+](CC)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F chembl_34 5.5 4.0 gram-positive +CFCHQSLYCWOLSU-UHFFFAOYSA-L C[n+]1nn(CCCCCCn2n[n+](C)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 4.0 4.0 gram-positive +CNULUGBSRSSPKO-HTMVRTGQSA-N CCCCCCCCS(=O)(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +UFDCSHQNNVQXAS-UHFFFAOYSA-N CSc1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RIAQNPSCUHXDQR-UHFFFAOYSA-N CSc1ccc2c(c1)N(CCC1CCCCN1Cc1ccccc1)c1ccccc1S2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WEYVCQFUGFRXOM-UHFFFAOYSA-N CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YLASUMBAEIEMHC-UHFFFAOYSA-N CSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LDROIYSYLANBBW-UHFFFAOYSA-N CSc1ccc2c(c1)N(CCCN1CCN(C34CC5CC(CC(C5)C3)C4)CC1)c1ccccc1S2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JKURQCRCFXBCOQ-UHFFFAOYSA-N CSc1ccc2c(c1)N(CCCN1CCN(C3C4CC5CC(C4)CC3C5)CC1)c1ccccc1S2 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IAFZOTMGZGOWCB-UHFFFAOYSA-N Clc1ccc2c(c1)N(CCC1CCCCN1)c1ccccc1S2 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DRZOZCZDDBMDDQ-UHFFFAOYSA-N c1ccc2c(c1)ccn2CCC1CCCCN1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +PURCCNBPWTXDHB-UHFFFAOYSA-N CN1CCCCC1CCN1c2ccccc2Sc2ccccc21 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SNXMQJGTZHNPCN-UHFFFAOYSA-N CN1CCCCC1CCN1c2ccccc2Sc2ccc(Cl)cc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VLVZECXTJIFXDV-UHFFFAOYSA-N CCCN1CCCCC1CCN1c2ccccc2Sc2ccc(SC)cc21 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ONGSLGFACDWAIV-AIXVFPKLSA-N C=C1/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O[C@H]([C@@H](C)CCCCCC)[C@@H](CCO)C(=O)N1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CVXRQDFFAHYANO-UHFFFAOYSA-N COc1cc(-c2nc(SCCCn3cnc4sc5c(c4c3=O)CCCC5)n(Cc3c(F)c(F)c(F)c(F)c3F)c(=O)c2C#N)cc(OC)c1OC chembl_34 5.0 acid-fast +AOHKUUQSJVQOEE-UHFFFAOYSA-N COc1cc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc(OC)c1OC chembl_34 5.0 acid-fast +QRACQOZYILRSST-UHFFFAOYSA-N COc1cc(-c2nc(SCCCn3cnc4sc5c(c4c3=O)CCCC5)[nH]c(=O)c2C#N)cc(OC)c1OC chembl_34 5.0 acid-fast +MGVZIYQRLKFZHT-UHFFFAOYSA-N CCCCCCc1cc2c(=O)n(CCSc3nc(-c4cc(OC)c(OC)c(OC)c4)c(C#N)c(=O)[nH]3)cnc2s1 chembl_34 5.0 acid-fast +ZTBSMSAQZNEAGF-UHFFFAOYSA-N CCCCCCCc1cc2c(=O)n(CCSc3nc(-c4cc(OC)c(OC)c(OC)c4)c(C#N)c(=O)[nH]3)cnc2s1 chembl_34 5.0 acid-fast +HXKAQWQKJPHWST-UHFFFAOYSA-N COc1cc(-c2nc(SCCCn3cnc4sc5c(c4c3=O)CCCC5)n(C)c(=O)c2C#N)cc(OC)c1OC chembl_34 5.0 acid-fast +OAHIYUHBNSSRKP-UHFFFAOYSA-N COc1cc(-c2nc(SCCCn3cnc4sc5c(c4c3=O)CCCC5)n(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)c2C#N)cc(OC)c1OC chembl_34 5.0 acid-fast +IPLWYFGLVGEPHD-UHFFFAOYSA-N CCCCCCCc1cc2c(=O)n(CCCSc3nc(-c4cc(OC)c(OC)c(OC)c4)c(C#N)c(=O)[nH]3)cnc2s1 chembl_34 5.0 acid-fast +JQVVGQLHFLDKSQ-UHFFFAOYSA-N CCCCCCc1cc2c(=O)n(CCCSc3nc(-c4cc(OC)c(OC)c(OC)c4)c(C#N)c(=O)[nH]3)cnc2s1 chembl_34 5.0 acid-fast +GKBKYNHRQGVPMO-UHFFFAOYSA-N CCCCCc1cc2c(=O)n(CCCSc3nc(-c4cc(OC)c(OC)c(OC)c4)c(C#N)c(=O)[nH]3)cnc2s1 chembl_34 5.0 acid-fast +ZNNQKUMRAQSQHF-UHFFFAOYSA-N CCCc1cc2c(=O)n(CCCSc3nc(-c4cc(OC)c(OC)c(OC)c4)c(C#N)c(=O)[nH]3)cnc2s1 chembl_34 5.0 acid-fast +XDCMXGXCLWKYJD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)c(F)c3)C2)o1 chembl_34 9.0 acid-fast +DBFHRWKQOJFLKR-UHFFFAOYSA-N O=C(NCc1cn(-c2ccccc2)nn1)c1ccc([N+](=O)[O-])o1 chembl_34 5.5 gram-positive +UYCPBPPHOQMIPK-UHFFFAOYSA-N COc1ccc(OC)c(C2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)c1 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +MFVZAFPNLKEBBT-UHFFFAOYSA-N Cc1cc(C)c(C2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)c(C)c1 chembl_34 5.0 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FYTBWPGEIIEQMR-UHFFFAOYSA-N CC(C)c1ccccc1C1CC(c2ccc(O)cc2)=NN1C(=O)c1cccnc1 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +OHRQEIKSIPFGHN-UHFFFAOYSA-N CCc1ccccc1C1CC(c2ccc(O)cc2)=NN1C(=O)c1cccnc1 chembl_34 4.0 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HPJQCVXDXGPTJV-UHFFFAOYSA-N CC(C)Oc1ccc(C2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)cc1 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] fungi +JTYLEDOQOJVASV-UHFFFAOYSA-N CCCc1ccc(C2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)cc1 chembl_34 4.5 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IUFDMDGSWNKDAW-UHFFFAOYSA-N CC(C)c1ccc(C2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)cc1 chembl_34 4.5 5.0 5.0 [] [] ['Alkaloids'] fungi +VIGUHPDIHJKLCJ-UHFFFAOYSA-N O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccccc1Cl chembl_34 4.5 4.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XFKBULSWYHSGCD-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)cc1 chembl_34 4.0 5.0 4.5 [] [] ['Alkaloids'] gram-negative +VOYKEBRUUKWFIK-UHFFFAOYSA-N O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 5.0 fungi +LTROESIHEZEOLU-UHFFFAOYSA-N O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DJLLZKCJKYHTCZ-UHFFFAOYSA-N O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccc(Br)cc1 chembl_34 5.0 5.0 4.5 [] [] ['Alkaloids'] gram-positive +AIRBKICHIYLWQO-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)cc1C chembl_34 5.0 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UEIDVONTNVXHMU-UHFFFAOYSA-N O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)CC1c1ccc(OCc2ccccc2)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +AVADEHXJAFHFJA-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(O)cc3)=NN2C(=O)c2cccnc2)cc1OC chembl_34 4.0 4.5 4.5 [] [] ['Alkaloids'] fungi +WLZIOACDDYPZLB-LDADJPATSA-N O=C(N/N=C/c1ccccc1)c1ccc2c(c1)OCCCO2 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XKNNZWVXJRRWOS-XGKIATIMSA-N O=C(N/N=C/C=C/c1ccccc1)c1ccc2c(c1)OCCCO2 chembl_34 4.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +AEJXWKLYTCECCO-HYARGMPZSA-N O=C(N/N=C/c1cccc2ccccc12)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SQNQSORZJJIXAG-HYARGMPZSA-N O=C(N/N=C/c1ccc2ccccc2c1)c1ccc2c(c1)OCCCO2 chembl_34 5.5 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FIRUTNZSCNTBEX-VXLYETTFSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1F)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.0 gram-positive +NLESRVVTBLIDTA-VXLYETTFSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc2c(c1)OCCCO2 chembl_34 5.5 6.0 gram-negative +QCGXMBHLTLOZQG-VXLYETTFSA-N O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCCO2 chembl_34 5.5 5.5 gram-positive +HETPBPLOYJOYDJ-VXLYETTFSA-N O=C(N/N=C/c1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.0 gram-positive +ZPGCSQOAVJGWBY-KEBDBYFISA-N O=C(N/N=C/c1c(F)cccc1Cl)c1ccc2c(c1)OCCCO2 chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LXYKPIZDEOZHIX-KEBDBYFISA-N O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DGHCBRIMRZCILO-AWQFTUOYSA-N O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PTVPESZXOWXYOX-VCHYOVAHSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCCO2 chembl_34 5.5 5.5 gram-positive +RVPZIFRDEMZWHX-UDWIEESQSA-N CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)c(O)c1 chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KSHVDNRDMYKPNA-VXLYETTFSA-N O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc2c(c1)OCCCO2 chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DKRPFBNRSUYZRV-VCHYOVAHSA-N O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.0 gram-positive +YJEOUAKUDLQUFV-VCHYOVAHSA-N O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KGJULTZOTBEYAP-RGVLZGJSSA-N COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1O chembl_34 5.5 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OMQKKNSIRMMWBJ-CIAFOILYSA-N COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc(OC)c1OC chembl_34 6.0 6.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QATOIRKJMPYTPU-UDWIEESQSA-N COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc1OC chembl_34 5.5 6.0 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FDPZAWSJSORHNP-XDHOZWIPSA-N COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc1 chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZJKPYAVOWVAJNF-WOJGMQOQSA-N O=C(N/N=C/c1ccc(O)cc1)c1ccc2c(c1)OCCCO2 chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DEXXGSYWCUBDIW-LFVJCYFKSA-N O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.5 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FFQFQIDNAXYEPQ-YBFXNURJSA-N O=C(N/N=C/c1ccc(I)cc1)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QPOBVYDIILQDQY-YBFXNURJSA-N O=C(N/N=C/c1ccc(F)cc1)c1ccc2c(c1)OCCCO2 chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PXQJCLGANCAZFX-SSDVNMTOSA-N O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCCO2 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LKKYWPZNAZFSBA-WOJGMQOQSA-N O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCCO2 chembl_34 4.5 5.0 gram-negative +CUJPBDFKHKONSK-DEDYPNTBSA-N CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UIURQDYGDZNZJH-YBFXNURJSA-N O=Cc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCCCO2 chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OCYHFZYBOAECMS-YBFXNURJSA-N O=C(N/N=C/c1ccccc1Br)c1ccc2c(c1)OCCCO2 chembl_34 4.5 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SUWIAFQDUZFOGI-WOJGMQOQSA-N O=C(N/N=C/c1ccccc1O)c1ccc2c(c1)OCCCO2 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WZYZZIONHFVULX-XDHOZWIPSA-N Cc1cccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)c1 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WOKIQURTPKSDLN-XDHOZWIPSA-N Cc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RLNLUMJZNOSTRE-YBFXNURJSA-N O=C(N/N=C/c1ccccc1Cl)c1ccc2c(c1)OCCCO2 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DMFYMYHHZBOJEH-XDHOZWIPSA-N Cc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCCCO2 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OJHBGQUXXXKRQP-UHFFFAOYSA-N CCCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 3.0 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GDAIFTWBGPCQDQ-UHFFFAOYSA-N CCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 4.0 3.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FYZNAUHTZBKVEE-UHFFFAOYSA-N CCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 3.0 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZQHWIHCCODSGFE-UHFFFAOYSA-N CCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 3.5 3.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RPVJAVHGWWLZQE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +UGLCZEBMCJPXPD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +JAHIAQZCUCFJSE-UHFFFAOYSA-N CCCCCCCCCCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 4.0 3.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ISNHTKGAZRUOAW-UHFFFAOYSA-N CCCCCCCCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 4.0 3.0 3.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BRTGKHMTNXRDQK-UHFFFAOYSA-N CCCCCCCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 4.5 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NSMOGAADWPUTHT-UHFFFAOYSA-N CCCCCCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 4.0 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HITLBPSURJLQGM-UHFFFAOYSA-N CCCCCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +JQJWLYGWFZCSTQ-UHFFFAOYSA-N CCCCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OMTTWCFACGBVDQ-UHFFFAOYSA-N CCCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VBOLJAJSCZCNEB-UHFFFAOYSA-N CCn1c2ccc(-c3csc(N)n3)cc2c2cc(-c3csc(N)n3)ccc21 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DISCSFWCYOQBLS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 3.5 4.0 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XXMDLZKBHFXBOR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CCHDLRUBAJWMBN-UHFFFAOYSA-N CCCCCCCCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 4.0 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZFGPCANSBLDGEK-UHFFFAOYSA-N CCCCCCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 3.0 3.0 3.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CMQQRDBWVSXIGG-UHFFFAOYSA-N CCCCCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 3.0 3.0 3.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LRHGTQCCQOMPRA-UHFFFAOYSA-N CCCCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21 chembl_34 3.5 4.0 3.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AASGLNCSOXPJIC-PLTKHRJJSA-N CCCCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YPWBUCODYZVLLO-OKUZJWPMSA-N CCCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MBNSTOBPBHHMBW-RUOWPYLYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UCVWHTQGADXMHG-YZYKXDGJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cccc(OC)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NUWCXJMAWBJMMI-BBFZNDOFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZGLXDUQHUPDBMH-UGRGSIEYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RGDLOVCIIFRSNO-GMTDAYJISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUWGFPOLFGFLDA-RANZEVEOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)n2ccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CFEVDFWGUIZJEM-MWDGUUFESA-N CCCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OC(=O)Nc2ccccc2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZHVNHJHKXJCIGM-IMFJBRLCSA-N CCCCc1ccc(NC(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]4(C)OC(=O)O[C@@H]4[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)O[C@H](C)C[C@@H]2N(C)C)cc1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MVEGIRHGCIZDGU-KPAAXVPZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)Nc2cccc(F)c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VDCRCTJBCXSZQX-KPAAXVPZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)Nc2ccc(F)cc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CNNOLVYKZQIZMD-KPAAXVPZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)Nc2cccc(Cl)c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JZPLLEVCFCOTQR-TVNRVNOHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)Nc2cccc(OC)c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QWNUYLWOVYAEBP-OKUZJWPMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)Nc2cccc(C)c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NQFFMMMFVLDZGJ-IKTZJQHGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)Nc2ccccc2C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OPAZSBNPHPDUAS-WQOIHEMOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)Nc2ccccc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DTDXPAJUHAAOGP-HAOAXUGASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)n2ccnc2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NUTJDVJHSWKGBF-OMPBDLOESA-N CCCCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OC(=O)Nc2ccc(OC)cc2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UVHVQLHQSIHVAY-ONWCREFDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YQOYWKZGMATSPK-JBSXUAHMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cccc(C)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2Cl)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YTWVDMTTZOPONW-UTPRRWMPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cccc(C)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HWLAJGSWGQRDTA-HBIDYWOBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cccc(C)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(C)cc2)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QLMCXUGPCOYMBU-OMPBDLOESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HEPFVBQSXNEANL-CQIIAOEPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(C)cc2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XMYGNLLSWBAAEU-VXRZYPEBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)c2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KEPCYBYKYXYPQF-AVYUZBQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LMAGMLLDDFCWPQ-AVYUZBQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cccc(C(F)(F)F)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PRRJVKZRHDFMNM-AVYUZBQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cccc(F)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DWQSAGPMGAEZLW-AVYUZBQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VNUSHFLITGQDLO-AVYUZBQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cccc(Cl)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SEUADDIHCJXFAE-AVYUZBQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JYKIUHZAROKXBL-MBMKRFNNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cccc(OC)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KLQHYANQTNXRQM-AVYUZBQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FPMFDSUNHPKTGV-BQGKWLSLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UNKAMMXQLDEODY-VXRZYPEBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2cccc(C)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DKIQOSMQBOWMNW-QWEBOIEQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FMHJLNCVFPYLQB-RUOWPYLYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N(C)c2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PHXINARWTCRZKM-UHFFFAOYSA-N FC(F)(F)c1cc(Cl)ccc1/N=N/Nc1ccc(Cl)cc1C(F)(F)F chembl_34 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DWLKFVBTLTUXED-WCWDXBQESA-N CC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F chembl_34 7.0 5.0 5.0 gram-positive +BHFSSFUJXXYCQR-ISLYRVAYSA-N CC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 5.0 4.0 5.0 gram-positive +IFVIIRWOPWFIRN-ISLYRVAYSA-N CC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1F)c1ccc([N+](=O)[O-])cc1F chembl_34 5.0 4.0 4.0 gram-positive +HLBAFZYYUJKPQF-OCOZRVBESA-N O=C(CCl)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F chembl_34 8.0 5.0 4.0 gram-positive +LCKIJPICCFTNGP-ISLYRVAYSA-N COC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 4.0 4.0 4.0 gram-positive +ZENBBSDWYKVTBK-ZQHSETAFSA-N O=C(c1ccccc1)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F chembl_34 6.0 4.0 gram-positive +HGVVCHZCJGHEPZ-GHVJWSGMSA-N O=C(c1ccccc1)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 4.0 4.0 4.0 gram-positive +QEWREQPTTLITDK-CYYJNZCTSA-N O=C(c1cccc(C(F)(F)F)c1)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 5.0 4.0 4.0 gram-positive +GEWQKOLHRSUXGF-CYYJNZCTSA-N O=C(c1cccc(C(F)(F)F)c1)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br chembl_34 5.0 4.0 4.0 gram-positive +LAKQAJCLGLBKIO-CYYJNZCTSA-N O=C(c1ccc(C(F)(F)F)cc1)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 5.0 4.0 5.0 gram-positive +VFILXBBZXNJZNQ-QVIHXGFCSA-N O=C(c1ccccc1F)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F chembl_34 6.0 5.0 gram-positive +JLNBHIKQLLJFFJ-GHVJWSGMSA-N O=C(c1cccnc1)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 4.0 4.0 4.0 gram-positive +YHEGNJPJBFFQTI-GHVJWSGMSA-N O=C(c1cccnc1)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br chembl_34 4.0 5.0 4.0 gram-negative +ZTMUUHNOSALWCV-ZQHSETAFSA-N O=C(c1cccnc1)N(/N=N/c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 chembl_34 5.0 4.0 4.0 gram-positive +HQMCKNCZINYUPZ-GHVJWSGMSA-N O=C(c1ccncc1)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 5.0 5.0 4.0 gram-positive +UVIIXQOYAUOPPF-GHVJWSGMSA-N O=C(c1ccncc1)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br chembl_34 4.0 4.0 4.0 gram-positive +OMPZMYNOCQYRJR-ZQHSETAFSA-N O=C(c1ccncc1)N(/N=N/c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 chembl_34 6.0 4.0 4.0 gram-positive +LWPQYURHNXPLGO-RJDPJKJLSA-N CC[N+](/C=C/C(=O)OC)(CC)CC.O=[N+]([O-])c1ccc(/N=N/[N-]c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1 chembl_34 8.0 7.0 5.0 gram-positive +VBBULRKECTYWLV-GMOHPMBGSA-N CCOC(=O)/C=C/[N+](CC)(CC)CC.O=[N+]([O-])c1ccc(/N=N/[N-]c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1 chembl_34 8.0 6.0 5.0 gram-positive +HDPXDDATNWGOJQ-UHFFFAOYSA-N CCN(CC)CC.O=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1 chembl_34 8.0 6.0 8.0 gram-positive +JBPMJMIMBRHNAO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(/N=N/[N-]c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1.[K+] chembl_34 8.0 6.0 8.0 gram-positive +RFRDEAGJOOCGPZ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 chembl_34 6.0 gram-positive +PWKNTGLFTMPBQS-FMQUCBEESA-N CC(=O)OCC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br chembl_34 5.0 4.0 gram-positive +QUNPTORORHGSNW-WCWDXBQESA-N O=C(c1cccc(F)c1)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 5.0 4.0 gram-positive +NGFPVOGKFYPSOY-GHVJWSGMSA-N O=C(c1cccnc1)N(/N=N/c1ccc([N+](=O)[O-])cc1F)c1ccc([N+](=O)[O-])cc1F chembl_34 4.0 4.0 gram-positive +VWXGPEFIUGNJPF-QZQOTICOSA-N O=C(c1cccnc1)N(/N=N/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 5.0 gram-negative +HCHDDVRKUGNZAF-GHVJWSGMSA-N O=C(c1ccncc1)N(/N=N/c1ccc([N+](=O)[O-])cc1F)c1ccc([N+](=O)[O-])cc1F chembl_34 4.0 gram-positive +VXYUNLUJHLDXEZ-QZQOTICOSA-N O=C(c1ccncc1)N(/N=N/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 5.0 gram-negative +HVZXRPOTJNSLCB-FOCLMDBBSA-N CC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-negative +RABYJYZJNFNQIQ-VHEBQXMUSA-N O=C(CCl)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br chembl_34 4.0 gram-negative +VDWMYGOXHPACGP-ULIFNZDWSA-N O=C(c1ccccc1C(F)(F)F)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F chembl_34 4.0 gram-negative +UZRZNNFAFMMCSP-CYYJNZCTSA-N O=C(c1ccccc1C(F)(F)F)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 4.0 gram-negative +XWKVBRXAACFNQL-CYYJNZCTSA-N O=C(c1ccccc1C(F)(F)F)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br chembl_34 4.0 gram-negative +ODGGGIUGUHKXEM-WCWDXBQESA-N O=C(c1ccccc1F)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl chembl_34 4.0 gram-negative +MCHDOUWVGXMHDF-WCWDXBQESA-N O=C(c1ccccc1F)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br chembl_34 4.0 gram-negative +GOGIAXGOSSTBQC-WCWDXBQESA-N O=C(c1ccc(F)cc1)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br chembl_34 4.0 gram-negative +QIZOIHRXFWFKHX-WQAPMVIOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCNCC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Steroidal alkaloids', 'Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +MAHAZDAODOPCTL-LWYDTLIFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(C)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Steroidal alkaloids', 'Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +HGSVSBMEUKQHBD-GVBOHHTRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccccc4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GQKIJIMPYODTAJ-AHQBTUKFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +UADZETKRTHIKLM-AHQBTUKFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4cccc([N+](=O)[O-])c4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +ABRGCJHAWLZUKN-AHQBTUKFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +PGIKGRKEDQUYLO-AHQBTUKFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccccc4Cl)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NNZLRCHPGBGELT-AHQBTUKFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4cccc(Cl)c4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SEFJBUMDBJUDGW-AHQBTUKFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccc(Cl)cc4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UXVNKDAHOLHRPJ-WCPJGLJVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccccc4OC)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +WWWHGEYSBGXTAN-WCPJGLJVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4cccc(OC)c4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JFVWCQVKGXURTA-WCPJGLJVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccc(OC)cc4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NUTFVPBUKHOANP-AHQBTUKFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccccc4O)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +QYVKKJMMYXLKCW-AHQBTUKFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4cccc(O)c4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KDFQGZUCIFUYMI-AHQBTUKFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccc(O)cc4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XLYCNGGQPWAJOT-HDHKGCSASA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccccc4C)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +JWNGSIUZBRIMNL-HDHKGCSASA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4cccc(C)c4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Steroidal alkaloids', 'Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +URNIQAWNSHFTKH-HDHKGCSASA-N C=C[C@]1(C)C[C@@H](OC(=O)CN2CCN(C(=O)CN3CCN(c4ccc(C)cc4)CC3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZRZNJUXESFHSIO-BKUNHTPHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +HEZXGXLCASCMMG-UHFFFAOYSA-N CCCCNc1c(OC)ccc2c(Cc3ccccc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +GGVKFRULVXVKAU-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3ccccc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +YWBJHITVTHSXPC-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3ccc(C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +VWZZJVLEMYANMI-UHFFFAOYSA-N CCCCCCNc1c(OC)ccc2c(Cc3ccc(C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +RAJHDCJPVMOBDZ-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3ccc(F)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +JCNLNCKORHJGKT-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3ccc(OC)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +VZDCSXKLTRHZQM-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3ccccc3C)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +RCLMRKBZXOPNML-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3cccc(C)c3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +TUQJJUNJAKFFJJ-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3ccc(C)c(C)c3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +MDMCJSMGPQIROG-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3ccc(C(F)(F)F)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +HTGAJFKBKJJSEU-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3ccc(O)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +DERKUIYMILOKLB-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 6.0 gram-positive +XTRDRIBXCWNKIV-UHFFFAOYSA-M COc1ccc2c(Cc3ccccc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 4.0 gram-positive +CBGJHVVXSMNXPM-UHFFFAOYSA-M COc1ccc2c(Cc3ccc(C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 5.0 gram-positive +JUXGKFCANLESSD-UHFFFAOYSA-N CCCCCCNc1c(OC)ccc2c(Cc3ccccc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +HIHXRJYNYLROPJ-UHFFFAOYSA-N CCCCNc1c(OC)ccc2c(Cc3ccc(C)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +UZMRIIHQVNUYPJ-UHFFFAOYSA-N CCCCNc1c(OC)ccc2c(Cc3ccc(F)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +ZDQCLJJKCKYSDA-UHFFFAOYSA-N CCCCCCNc1c(OC)ccc2c(Cc3ccc(F)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +FUMZIDISLYIIOE-UHFFFAOYSA-N CCCCNc1c(OC)ccc2c(Cc3ccc(OC)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 5.5 gram-positive +JALHHMGWSPHJQU-UHFFFAOYSA-N CCCCCCNc1c(OC)ccc2c(Cc3ccc(OC)cc3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +SGCWIOFUCKPJLZ-UHFFFAOYSA-N COc1ccc2c(Cc3ccc(C)cc3)c3[n+](cc2c1NCCCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +WLBVIISWSSMWPI-UHFFFAOYSA-N COc1ccc2c(Cc3ccc(C)cc3)c3[n+](cc2c1NCCCO)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 5.0 gram-positive +NTJMOFUGRRGHRR-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3cccs3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 6.0 gram-positive +YEFOQEFLOLUMRJ-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(Cc3ccccn3)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 5.0 gram-positive +ZUUADLHNOCRZQR-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(CC(=O)OCC)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 5.0 gram-positive +CAPGMNPJLKIDEW-UHFFFAOYSA-N CCCCCNc1c(OC)ccc2c(CC(=O)O)c3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-] chembl_34 5.0 gram-positive +ROHBTCZGZVBWBB-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1cccc(C(F)(F)F)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OWKGMGZSBOHBQA-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1cccc(F)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BFXLBNPIMRUZFI-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1cccc(Cl)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DYTCKCZRICZHNO-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1ccccc1I chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IFVNDQLFGOHRTK-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1ccccc1F chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PFRCTDKVBCHTRU-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1ccccc1Cl chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DOLBKLOJGXBMRB-IUCAKERBSA-N COC(=O)[C@H](C)NC(=O)[C@H](C)n1sc2ccccc2c1=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KJIDAQPYZDWOCO-NSHDSACASA-N COC(=O)[C@H](CC(C)C)n1sc2ccccc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +HFFNPMIQZTUBGB-CABZTGNLSA-N CC[C@H](C)[C@@H](C(=O)OC)n1sc2ccccc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +XLEOZYKDPKLJFV-NSHDSACASA-N COC(=O)[C@H](C(C)C)n1sc2ccccc2c1=O chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +OPEFISXEPIRQLM-ZETCQYMHSA-N COC(=O)[C@H](C)n1sc2ccccc2c1=O chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YRNQFVHMJLDVJI-UHFFFAOYSA-N CC(Cn1sc2ccccc2c1=O)n1sc2ccccc2c1=O chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VNBNGXLQOCVGDL-UHFFFAOYSA-N O=c1c2ccccc2sn1CCn1sc2ccccc2c1=O chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DXYYMDVVXGGENM-UHFFFAOYSA-N O=c1c2ccccc2sn1C1CCCCC1n1sc2ccccc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WQKMCUICYOFZCD-UHFFFAOYSA-N O=c1c2ccccc2sn1-c1ccccc1-n1sc2ccccc2c1=O chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ATAHJDLNCISCGS-AWEZNQCLSA-N COC(=O)[C@H](c1ccccc1)n1sc2ccccc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UXGNWYRZVRXOMT-UHFFFAOYSA-N O=c1c2ccccc2sn1Cc1ccc2c(c1)OCO2 chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +GSRZDWXPGTUIQX-NSHDSACASA-N C[C@@H](c1ccccc1)n1sc2ccccc2c1=O chembl_34 5.0 6.0 [] [] ['Alkaloids'] fungi +UATQPZUWKRIYBR-UHFFFAOYSA-N COc1ccccc1-n1sc2ccccc2c1=O chembl_34 6.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ADVCMQZATPXDMZ-UHFFFAOYSA-N COc1ccc(-n2sc3ccccc3c2=O)cc1 chembl_34 6.0 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KRXMYBAZKJBJAB-UHFFFAOYSA-N Cc1ccc(-n2sc3ccccc3c2=O)cc1 chembl_34 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PRLIOOFJTHOJPZ-UHFFFAOYSA-N Nc1ccccc1-n1sc2ccccc2c1=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +TWVRAVFBOJGZNM-UHFFFAOYSA-N CCOc1ccc2sc(S(C)(=O)=O)nc2c1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 gram-positive +MPMOTFPFRCTXNT-UHFFFAOYSA-N CCOc1ccc2sc(S(C)(=O)=O)nc2c1S(=O)(=O)NC(CC)CC chembl_34 4.0 4.0 [] [] [] gram-positive +ULRNBLDRWSWOQS-UHFFFAOYSA-N CS(=O)(=O)c1nc2cc(OCc3ccc(Cl)cc3)ccc2s1 chembl_34 4.0 5.0 5.0 [] [] [] fungi +GZVNYPPDUMNAIR-UHFFFAOYSA-N CCOc1ccc2sc(S(C)(=O)=O)nc2c1S(=O)(=O)NC(C)(C)C chembl_34 5.0 5.0 [] [] [] gram-positive +PTAPECPLTDIIQG-UHFFFAOYSA-N CCOc1ccc2sc(S(C)(=O)=O)nc2c1N chembl_34 5.0 [] [] ['Alkaloids'] fungi +AMEOUOLFFAUXSE-UHFFFAOYSA-N CC(C)(C)c1cc(Cn2cc(CCCNC(=N)N)nn2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FIBXRWZIEUMHHO-UHFFFAOYSA-N CN(C)CCCc1cn(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1.Cl chembl_34 4.0 [] [] [] gram-positive +WZIWMWVLKATESV-UHFFFAOYSA-N CC(C)(C)c1cc(Cn2cc(CCNC(=N)N)nn2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GYHFLASJCQATIN-UHFFFAOYSA-N CC(C)(C)c1cc(Cn2cc(CCN)nn2)cc(C(C)(C)C)c1.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IMHKZFAHBDJKCN-UHFFFAOYSA-N CCCCCCCOc1ccc(-n2cc(CCCNC(=N)N)nn2)cc1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BTCGUFWXXVVACX-UHFFFAOYSA-N CCCCCCCOc1ccc(-n2cc(CCCN)nn2)cc1.Cl chembl_34 5.0 5.0 ['Pyridine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YEULHDIGOVVDMD-UHFFFAOYSA-N CC(C)(C)c1cc(-n2cc(CCCNC(=N)N)nn2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +PQJLLIGCBVAUIS-UHFFFAOYSA-N CC(C)(C)c1cc(-n2cc(CCCN)nn2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +CSOMAHTTWTVBFL-OFBLZTNGSA-N C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 6.0 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QAXDSANUAVOBNM-AQIFNBOZSA-N COC(=O)c1ccc(O)c(NC(=O)NCC[C@]2(C)C(=O)C=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@H]42)c1O chembl_34 1.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RJOBDJFUQVORKE-UHFFFAOYSA-N CC(C)CCOc1cc(C(N)=O)cc2ccccc12 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +SHRXETZMASVGCF-UHFFFAOYSA-N COc1ccc(N2C=Nc3c(c(=O)n(C)c(=O)n3C)C2c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 5.0 gram-positive +YYXGQFJGSXOHDC-UHFFFAOYSA-N Cc1ccc(N2C=Nc3c(c(=O)n(C)c(=O)n3C)C2c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 5.0 gram-positive +YIPYYIXHYXATKR-UHFFFAOYSA-N COc1ccc(N2C=Nc3c(c(=O)n(C)c(=O)n3C)C2c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WEPURYHLBQKGOZ-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2c3c(n(C)c(=O)n(C)c3=O)N=CN2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GXGOLJHLDXEOLC-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2c3c(n(C)c(=O)n(C)c3=O)N=CN2c2ccc(C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NVPPFHOPWLDNEO-UHFFFAOYSA-N Cn1c2c(c(=O)n(C)c1=O)C(c1cn(-c3ccccc3)nc1-c1ccccc1)N(c1ccccc1)C=N2 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GXINPGQYNXCZIP-UHFFFAOYSA-N Cn1c2c(c(=O)n(C)c1=O)C(c1cn(-c3ccccc3)nc1-c1cccs1)N(c1ccccc1)C=N2 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VIZRXMBAAMIFTG-UHFFFAOYSA-N Cn1c2c(c(=O)n(C)c1=O)C(c1cn(-c3ccccc3)nc1-c1cccs1)N(c1ccc(Cl)cc1)C=N2 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NBEIUFXBENOPJH-UHFFFAOYSA-N Cc1ccc(N2C=Nc3c(c(=O)n(C)c(=O)n3C)C2c2cn(-c3ccccc3)nc2-c2cccs2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VZELPDRJHOWRML-UHFFFAOYSA-N COc1ccc(N2C=Nc3c(c(=O)n(C)c(=O)n3C)C2c2cn(-c3ccccc3)nc2-c2cccs2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CAPYGKGEUWENJC-UHFFFAOYSA-N Cn1c2c(c(=O)n(C)c1=O)C(c1cn(-c3ccccc3)nc1-c1ccc([N+](=O)[O-])cc1)N(c1cccc([N+](=O)[O-])c1)C=N2 chembl_34 5.0 gram-positive +OYUTXQAZWDNGOH-UHFFFAOYSA-N Cc1ccc(N2C=Nc3c(c(=O)n(C)c(=O)n3C)C2c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KTUMEVKINIVDFL-QTLGCAHFSA-N CN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@]2(C(=O)Oc3ccccc32)[C@@]12C(=O)Nc1ccccc12 chembl_34 6.0 acid-fast +ADNJQISDGAJPTM-QTLGCAHFSA-N CN1C[C@@H](c2ccc(Cl)cc2)[C@]2(C(=O)Oc3ccccc32)[C@@]12C(=O)Nc1ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AFQJKXFELUYRFD-GKBBYZSKSA-N CSc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JRVJWBIEGLGATJ-GKBBYZSKSA-N COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KUPVCLVSKPRGSK-QTLGCAHFSA-N CN1C[C@@H](c2ccccc2)[C@]2(C(=O)Oc3ccccc32)[C@@]12C(=O)Nc1ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DNVIOUPQDUVZSY-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccc(Br)cc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +VNRDEQWNFVHARW-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 chembl_34 4.0 acid-fast +FGWAHPWQSCSVGE-LFKDDQTCSA-N CSc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 5.0 acid-fast +ASIMADLNAGQHET-LFKDDQTCSA-N COc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 5.0 acid-fast +ZIGVVGDFFIOAMQ-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccccc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 chembl_34 6.0 acid-fast +ICDBOELYNGNCCB-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccc(Br)cc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BCHMLHHBZYDIPP-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccc(Br)cc21 chembl_34 6.0 acid-fast +UYKIOICLNXKMPF-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccc(Cl)cc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccc(Br)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BADMQROGUJZYGK-LFKDDQTCSA-N CSc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZUYTYTKYSZUHJN-LFKDDQTCSA-N COc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DQQCNRJYEIWRKD-LFKDDQTCSA-N Cc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QMHSJQLWKXKZNT-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccccc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccc(Br)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZRTMQOTVZXNWFA-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccc(Br)cc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +MIUDKXDMQCBXBR-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccccc21 chembl_34 6.0 acid-fast +LEZRCAHWCRLOHV-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccc(Cl)cc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OPBHWOYJIDZYFK-LFKDDQTCSA-N CSc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KFEAQMTZLRYIFK-LFKDDQTCSA-N COc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DJZJHSSWDQBDGS-LFKDDQTCSA-N Cc1ccc([C@@H]2[C@H]3CSCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Oc2ccccc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KJZCKHBIEWKDBW-SUVBRTNGSA-N O=C1Oc2ccccc2[C@@]12[C@H](c1ccccc1)[C@H]1CSCN1[C@]21C(=O)Nc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GOSSDHHYVCWSCT-JOONTTLVSA-N CO[C@@H]1O[C@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@@]21C chembl_34 5.0 5.0 ['Cyathane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +GOSSDHHYVCWSCT-IHMRMOLWSA-N CO[C@H]1O[C@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@@]21C chembl_34 5.0 5.0 ['Cyathane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +CAVVGKNBUXXMEE-PXLJZGITSA-N N=C(N)NCCC[C@H](NC(=O)c1nn(CCc2cccc3ccccc23)cc1NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1nn(CCc2cccc3ccccc23)cc1N)C(N)=O chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IAWFOOYFTYGCPP-UHFFFAOYSA-N c1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MDCICXSYURFUKL-UHFFFAOYSA-N Clc1ccccc1-c1cc(-c2c[nH]c3ccccc23)nc(-c2c[nH]c3ccccc23)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PYQQDHPVAJQETF-UHFFFAOYSA-N Clc1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XCXUOFNAIINQET-UHFFFAOYSA-N Clc1cccc(Cl)c1-c1cc(-c2c[nH]c3ccccc23)nc(-c2c[nH]c3ccccc23)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VWTXEDFQURGGNG-UHFFFAOYSA-N O=C(O)c1ccccc1-c1cc(-c2c[nH]c3ccccc23)nc(-c2c[nH]c3ccccc23)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VTEFBKSFTMSHGW-UHFFFAOYSA-N COc1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)cc1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LYVFVWMBGDVZRH-UHFFFAOYSA-N COc1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)c(OC)c1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSYCSZAGDXBHNK-UHFFFAOYSA-N COc1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)cc1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NSFMSUQPRYAPHU-UHFFFAOYSA-N COc1ccc(OC)c(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)c1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FMHQOKIXYAWNIT-UHFFFAOYSA-N COc1cc(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)cc(OC)c1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RNDDMCFGEOMODG-UHFFFAOYSA-N Oc1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)cc1O chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZKFCXHAXLZAFGJ-UHFFFAOYSA-N COc1cc(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)ccc1O chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NOOHXZSXHFOPLU-UHFFFAOYSA-N CN(C)c1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(-c3c[nH]c4ccccc34)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PRHYAOXVYPWTQP-RWDRXURGSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(N)=O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HLMPZYBKYMEFTN-YTHFAWDVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](CC)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XJLXXBQEPVJWEH-WFVODBLTSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](C(C)(C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ANVFNNNDDSHEGE-QHCPKHFHSA-N COc1ccc(C=C2OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +LDNUBZLAMCGRNQ-RCQGNYJUSA-N COc1c(Br)cc([C@H](O)C2=C(c3cc(Br)c(O)c(Br)c3)/C(=C/c3ccc(O)c(Br)c3)OC2=O)cc1Br chembl_34 6.0 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +WGRPPERXSPIKFA-KDBLAESLSA-N COc1c(Br)cc([C@H](O)C2=C(c3ccc(O)c(Br)c3)/C(=C/c3cc(Br)c(O)c(Br)c3)OC2=O)cc1Br chembl_34 5.0 5.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +QNOQKSZGNXLHEF-FCWSUFITSA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1[C@@H](O)c1cc(Br)c(O)c(Br)c1 chembl_34 6.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +HULUAPMNFSPZDI-MHZLTWQESA-N CC(C)(C)c1ccc(O[C@@H](Cc2ccc3oc(CCc4cc5ccccc5o4)nc3c2)C(=O)O)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HNWBYRLDQJNZBO-NDEPHWFRSA-N Cc1oc(-c2ccccc2)nc1CCc1nc2cc(C[C@H](Oc3ccc(C(C)(C)C)cc3)C(=O)O)ccc2o1 chembl_34 6.0 6.0 [] [] [] gram-positive +DZGACKRSZYQGKC-QFIPXVFZSA-N CC(C)CCc1nc2cc(C[C@H](Oc3ccc(C(C)(C)C)cc3)C(=O)O)ccc2o1 chembl_34 6.0 6.0 [] [] [] gram-positive +LFGXALNEIKGICS-DEOSSOPVSA-N CCCCCCCc1nc2cc(C[C@H](Oc3ccc(C(C)(C)C)cc3)C(=O)O)ccc2o1 chembl_34 6.0 6.0 [] [] [] gram-positive +VKIMUXPDNKBMNH-DEOSSOPVSA-N CC(C)(C)c1ccc(O[C@@H](Cc2ccc3oc(CCC4CCOCC4)nc3c2)C(=O)O)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YCRAMQNITISTAZ-VWLOTQADSA-N CC(C)(C)c1ccc(O[C@@H](Cc2ccc3oc(CCc4ccccc4)nc3c2)C(=O)O)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PWMLDEJSNYHHLS-NDEPHWFRSA-N CC(C)c1ccc(CCc2nc3cc(C[C@H](Oc4ccc(C(C)(C)C)cc4)C(=O)O)ccc3o2)cc1 chembl_34 7.0 6.0 [] [] [] gram-positive +AXUUPPUNJRGHSV-VWLOTQADSA-N CC(C)(C)c1ccc(O[C@@H](Cc2ccc3oc(CCc4ccc(F)cc4)nc3c2)C(=O)O)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PSNUEEFCUKAMPE-MHZLTWQESA-N COc1cc(CCc2nc3cc(C[C@H](Oc4ccc(C(C)(C)C)cc4)C(=O)O)ccc3o2)cc(OC)c1OC chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RLUZCLMVMIYDLK-VWLOTQADSA-N CC(C)(C)c1ccc(O[C@@H](Cc2ccc3oc(CCc4cn5cc(C(F)(F)F)ccc5n4)nc3c2)C(=O)O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OCCPTZUNLJRDJG-NRFANRHFSA-N CC(C)(C)c1ccc(O[C@@H](Cc2ccc3oc(CCc4ncco4)nc3c2)C(=O)O)cc1 chembl_34 4.0 [] [] [] gram-positive +FEOBWEMWBQNAEA-UHFFFAOYSA-N C=Cc1c(C)c(O)cc2c1ccc1c(C)c(O)ccc12 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YMHWAVLJEDKKGD-GOSISDBHSA-N C=CC1=C(C)C(=O)C=C2c3ccc(O)c(C)c3CC[C@]21O chembl_34 5.0 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RHUBMAYHRMJMAV-UHFFFAOYSA-N C=Cc1c(C)c(O)cc2c1-c1ccc(OC)c(CO)c1CC2 chembl_34 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VHRXKVWBDALPTK-CCUVQROXSA-N CC(=O)O[C@H]1C(=O)O[C@H](C[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)[C@]1(O)CCl chembl_34 4.0 ['Halimane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KUZYWSGQSLQQRA-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(-n2cccc2)cc1)c1ccc(F)cc1 chembl_34 5.0 6.0 5.0 [] [] ['Alkaloids'] gram-negative +SLOLUTPTXLQKQQ-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(-n2cccc2)cc1)c1ccc(O)cc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RBQOSKVFDBAFAV-UHFFFAOYSA-N COc1ccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JTOOHKOCLBATFM-UHFFFAOYSA-N CC(=O)c1cccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NYVUDGOKGBWXJH-UHFFFAOYSA-N Cc1cccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)c1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +DWJSVIRBSSRVMQ-UHFFFAOYSA-N Cc1ccccc1C(=O)NNC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OJKQURBWAFXLRU-UHFFFAOYSA-N Nc1ccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZVRHOWHEUNEQJY-UHFFFAOYSA-N Nc1ccccc1C(=O)NNC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KECJICULDBRZLO-UHFFFAOYSA-N O=C(NNC(=O)c1ccccc1Cl)c1ccc(-n2cccc2)cc1 chembl_34 5.0 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NMPRRFFHLKMFBX-UHFFFAOYSA-N O=C(NNC(=O)c1cccc(Cl)c1)c1ccc(-n2cccc2)cc1 chembl_34 5.0 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LWPPFBUBCNZRPY-UHFFFAOYSA-N Cc1ccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZTTKEBNNNXHLIR-UHFFFAOYSA-N Nc1cccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)c1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +RUKYAGAVLVXVDM-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1ccc(-n2cccc2)cc1 chembl_34 5.0 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CIKXYXJJBOWGQD-UHFFFAOYSA-N CCCCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LGSYHXLETJBVDD-UHFFFAOYSA-N CCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KWKUAVGGUGQUJO-YZSQISJMSA-N CCCCCCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FXGZVYBCNORELS-PCLIKHOPSA-N CCCCCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RIIHWFIJHGLDHJ-BUVRLJJBSA-N CCCCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JUIYBBAUOMAKBN-OEAKJJBVSA-N CCCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QUOYPQPTCDWKHC-ZVHZXABRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OC3CCCCCC3)cc2)nc1C chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +QVVKYNVEGWXMSD-WSDLNYQXSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OC3CCCC3)cc2)nc1C chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +GKXVMHKKZJOGQW-KRDWPCQQSA-N C/C=C/COc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SAMOFTVKNVUQSB-YDZHTSKRSA-N CCC(CC)COc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +CIEQCQYYLFQDIJ-OEAKJJBVSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCC(C)C)cc2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZRFKMMNRSINKFA-LPYMAVHISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCC(C)C)cc2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MQKYGNLVGGRHPH-CIAFOILYSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCC(C)C)cc2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PQUGIBPSWZADNS-LPYMAVHISA-N CCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UWXOKTYFEMOWAN-CIAFOILYSA-N CCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HHTLDWHKVAFVQP-BHAAAEKUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(NC(=O)CN3CCC(CCO)CC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +CCDTUSXCGCWXMN-XVEIBEIUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(NC(=O)CN3CCC[C@@H](CO)C3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +NTYGLZAEICHJTQ-RHGSJANBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(NC(=O)CN3CCC(O)CC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +RHHWXMKBZKZMBM-JNROTVEESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(NC(=O)CN3CC[C@H](O)C3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +SVFRDVNIVAUICH-MSEFNSAJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(NC(=O)CN3CCOCC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +UYQICTCATIXQAM-DZLOMLABSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(NC(=O)CN3CCCCC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +BBINURUGXJBNQH-MSEFNSAJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(NC(=O)CN3CCCC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZMTQAYWRNVLHTP-MSEFNSAJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(NC(=O)CN(CC)CC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FYAUOKHMFDTIPW-FWQKTGDWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(NC(=O)CN(C)C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +TVZPHORYQPPCCN-HQLHNDLESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)cc(N)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +MGPFWHKHWMNPHL-UHFFFAOYSA-N COc1ccc(C2SCCC(=O)N2NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CLVNOXYEAIMEDA-UHFFFAOYSA-N Cc1ccc(C2SCCC(=O)N2NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)cc1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +SUXQDJJENNETEQ-UHFFFAOYSA-N O=C(NN1C(=O)CCSC1c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +PAJIPOARSIOADO-UHFFFAOYSA-N O=C1CCSC(c2cccc(F)c2)N1CCCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RVGGEBKMYQGTRU-UHFFFAOYSA-N O=C1CCSC(c2cccc(Cl)c2)N1CCCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JFVHJFUOCSMNIV-UHFFFAOYSA-N COc1cccc(C2SCCC(=O)N2CCCCNc2ccnc3cc(Cl)ccc23)c1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +OPCAYWAYPSDCCH-UHFFFAOYSA-N O=C1CCSC(c2ccc(O)cc2)N1CCCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VODOJWFSCGMLQH-UHFFFAOYSA-N O=C1CCSC(c2ccc(Br)cc2)N1CCCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SSNUGAPYMCSFAP-UHFFFAOYSA-N O=C1CCSC(c2ccc(F)cc2)N1CCCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HQVVBTBMJSYNIF-UHFFFAOYSA-N O=C1CCSC(c2ccc(Cl)cc2)N1CCCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZZYOANAZDUIUSG-UHFFFAOYSA-N COc1ccc(C2SCCC(=O)N2CCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XFGWHMITWZXOFZ-UHFFFAOYSA-N Cc1ccc(C2SCCC(=O)N2CCCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +XPAZYUYIQIMJRF-UHFFFAOYSA-N O=C1CCSC(c2ccccc2)N1CCCCNc1ccnc2cc(Cl)ccc12 chembl_34 3.0 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OBYYTJMJOFYOAK-UHFFFAOYSA-N O=C1CCSC(c2cccc(F)c2)N1CCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BOOSRQOLQRYVBZ-UHFFFAOYSA-N O=C1CCSC(c2cccc(Cl)c2)N1CCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OAUPTUZHEJJIEI-UHFFFAOYSA-N COc1cccc(C2SCCC(=O)N2CCCNc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SYLJMSPVUWSNHN-UHFFFAOYSA-N O=C1CCSC(c2ccc(O)cc2)N1CCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QSUWHTIORQQQAL-UHFFFAOYSA-N O=C1CCSC(c2ccc(Br)cc2)N1CCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JZUMFTWMAPHUHJ-UHFFFAOYSA-N O=C1CCSC(c2ccc(F)cc2)N1CCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NBHUVDNHYBJEMO-UHFFFAOYSA-N O=C1CCSC(c2ccc(Cl)cc2)N1CCCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KXDQEOUBPORBEA-UHFFFAOYSA-N COc1ccc(C2SCCC(=O)N2CCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WBSWPWXNMSKDIL-UHFFFAOYSA-N Cc1ccc(C2SCCC(=O)N2CCCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +CBTACXULSMSVGF-UHFFFAOYSA-N O=C1CCSC(c2ccccc2)N1CCCNc1ccnc2cc(Cl)ccc12 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +XZIFBGYPJXHOSD-UHFFFAOYSA-N O=C1CCSC(c2cccc(F)c2)N1CCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NTJKXMQHUBANME-UHFFFAOYSA-N O=C1CCSC(c2cccc(Cl)c2)N1CCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CYNRWKKJNUWLBL-UHFFFAOYSA-N COc1cccc(C2SCCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +GMCMXMKKQBEVRL-UHFFFAOYSA-N O=C1CCSC(c2ccc(O)cc2)N1CCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ATTSQJTYSPTDLN-UHFFFAOYSA-N O=C(NN1C(=O)CCSC1c1ccc(Cl)cc1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BYYBURQBTMHLHL-UHFFFAOYSA-N O=C(NN1C(=O)CCSC1c1ccc(F)cc1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XQFNKAQYEJVIRX-UHFFFAOYSA-N O=C(NN1C(=O)CCSC1c1ccc(Br)cc1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GZCVINPFDKFINE-UHFFFAOYSA-N O=C(NN1C(=O)CCSC1c1ccc(O)cc1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UIBPHJSXAVXVRE-UHFFFAOYSA-N COc1cccc(C2SCCC(=O)N2NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)c1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +FCIHTQJKLBIFKI-UHFFFAOYSA-N O=C(NN1C(=O)CCSC1c1cccc(Cl)c1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IQGFIAAJOKLSPC-UHFFFAOYSA-N O=C(NN1C(=O)CCSC1c1cccc(F)c1)c1cnc2c(C(F)(F)F)cccc2c1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HGMKZRWLTGKODD-UHFFFAOYSA-N O=C1CCSC(c2ccccc2)N1CCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +NVTIAVJQGRAZDR-UHFFFAOYSA-N Cc1ccc(C2SCCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HZXWBOJJSWDICY-UHFFFAOYSA-N COc1ccc(C2SCCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MHEKJKGYMYWSAJ-UHFFFAOYSA-N O=C1CCSC(c2ccc(Cl)cc2)N1CCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WLSZSFMXVMRPSV-UHFFFAOYSA-N O=C1CCSC(c2ccc(F)cc2)N1CCNc1ccnc2cc(Cl)ccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WUDBZQARNMULTK-UHFFFAOYSA-N O=C1CCSC(c2ccc(Br)cc2)N1CCNc1ccnc2cc(Cl)ccc12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OWLYZZKOPALEMQ-MRXNPFEDSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2nc3ccccc3o2)cc1)C(=O)NO chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +WDVMQNYNPRUMDW-GOSISDBHSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccccc3o2)cc1)C(=O)NO chembl_34 4.0 6.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +FMNGEODAZSZFFE-CQSZACIVSA-N Cc1cnc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc2)nc1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JXTCUMBCUKWAHD-MRXNPFEDSA-N Cc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)nc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BWCIQTHYOXDHJT-MRXNPFEDSA-N Cc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cn2)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +NVCMLTPKKPDZGO-QGZVFWFLSA-N Cc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc2)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +WFBRQIKFBISKPV-MRXNPFEDSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +KXXYCNZFQMBICO-QGZVFWFLSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccccn3n2)cc1)C(=O)NO chembl_34 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +TZAKHUYMTFNMPZ-QGZVFWFLSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccncc3o2)cc1)C(=O)NO chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AUSRDSJHHPIBCC-OAHLLOKOSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3cncnc3o2)cc1)C(=O)NO chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +XWZHORHQFPAMLO-GOSISDBHSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3cc(F)ccc3o2)cc1)C(=O)NO chembl_34 4.0 6.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +HAHHPKHEPAAXEN-GOSISDBHSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccc(F)cc3o2)cc1)C(=O)NO chembl_34 4.0 6.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +RTKQVIJYRRDCKI-GOSISDBHSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccc(O)cc3o2)cc1)C(=O)NO chembl_34 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SCWDDTXXWQNGLF-HXUWFJFHSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccc(OCCO)cc3o2)cc1)C(=O)NO chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +RWSZVURWCAWPFK-JOCHJYFZSA-N CN(C)CCOc1ccc2cc(-c3ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc3)oc2c1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LRUDTOPNAJONHH-LJQANCHMSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3cc4c(cc3o2)OCO4)cc1)C(=O)NO chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZZNIADKIUCGMNN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(O)c1F chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +FPJZAQSAWXZTJP-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCl)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YVPFAZOMRQQBRK-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCCl)c1F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IZTGJGPDIQXFAS-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCCCl)c1F chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +NDIHXPHASIWROG-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCCCCl)c1F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IODBOFKTLICZRG-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCBr)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YBYRUDBZNHRVRU-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCBr)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QTPRJPDNDYCPHQ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCBr)c1F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LJLYUJYJLLQKQS-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCCBr)c1F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VQGAFJJNIAOMBN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCCCBr)c1F chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +DWICIHHVLQRYFW-UHFFFAOYSA-N CC(C)Oc1ccc(F)c(C(N)=O)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BWXFTKUGFCEJBL-UHFFFAOYSA-N CCC(C)Oc1ccc(F)c(C(N)=O)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JNMDHXBPYCPNNY-UHFFFAOYSA-N CC(C)COc1ccc(F)c(C(N)=O)c1F chembl_34 4.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JCNILARLRRCNGY-UHFFFAOYSA-N CC(C)CCOc1ccc(F)c(C(N)=O)c1F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PYBCVTPFWWYUPX-UHFFFAOYSA-N CCCCC(CC)COc1ccc(F)c(C(N)=O)c1F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +MPCRYAVAMFASRF-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OC2CCCC2)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SGZIJRGQXROPIB-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OC2CCCCC2)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PYYHCXAMNPHVCI-UHFFFAOYSA-N CCOC(=O)COc1ccc(F)c(C(N)=O)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZDMDICDKBFLBKV-UHFFFAOYSA-N CCOCCC(=O)COc1ccc(F)c(C(N)=O)c1F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SWOZPQQSMQMPMS-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3ccccc3[nH]2)c1F chembl_34 3.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RLQYPZFCIZMGON-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nc3cc([N+](=O)[O-])ccc3[nH]2)c1F chembl_34 3.5 3.5 gram-positive +JVAQZJCZYXEROQ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCn2cnc3ccccc32)c1F chembl_34 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZOCBJGJUSSSMOE-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCn2cnc3cc([N+](=O)[O-])ccc32)c1F chembl_34 3.5 3.5 gram-positive +QQJYCSBSYRZSIM-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCn2cnc3ccccc32)c1F chembl_34 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LBKUMKIRZYKGHZ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCn2cnc3cc([N+](=O)[O-])ccc32)c1F chembl_34 3.0 3.0 gram-positive +PTGNQCSPBOYBHD-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCn2cnc3ccccc32)c1F chembl_34 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MCJZIWKGJOERKC-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCn2cnc3cc([N+](=O)[O-])ccc32)c1F chembl_34 4.0 3.0 gram-positive +YODKBWWBEYRVBL-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCCn2cnc3ccccc32)c1F chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +UOXQBJBOJIDBQU-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCCn2cnc3cc([N+](=O)[O-])ccc32)c1F chembl_34 3.0 3.0 gram-positive +JXRCIZJHMJOXQY-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCCCn2cnc3ccccc32)c1F chembl_34 3.5 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DEMPPJJJUQTNLJ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCCCCCn2cnc3cc([N+](=O)[O-])ccc32)c1F chembl_34 3.0 3.0 gram-positive +ACCSXMCVSCHPJM-UHFFFAOYSA-N CNC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WCBQNYKPUZUXQX-UHFFFAOYSA-N CCNC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NCC)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +BFUVENWFMLHKFK-UHFFFAOYSA-N CCCNC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NCCC)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KKSGMDVLNYJVPQ-UHFFFAOYSA-N CCC(C)NC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC(C)CC)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +VFJBHPWQRFKACI-UHFFFAOYSA-N CCC(CC)NC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC(CC)CC)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UWSRSQMSMQBEOQ-UHFFFAOYSA-N N=C(NC1CC1)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC7CC7)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VGWNHJLGQGQSDW-UHFFFAOYSA-N N=C(NC1CCC1)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC7CCC7)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DTHJEUKELQWVSB-UHFFFAOYSA-N N=C(NC1CCCC1)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC7CCCC7)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VTVKMPKNXOJIPJ-UHFFFAOYSA-N N=C(NC1CCCCC1)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC7CCCCC7)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GDFDBKOZFIHYLY-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +HGWLQWGQYWDURP-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N7CCC7)cc6[nH]5)cc4)cc3)[nH]c2c1)N1CCC1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JRVPMXKNYMCNLI-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N7CCCC7)cc6[nH]5)cc4)cc3)[nH]c2c1)N1CCCC1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +SXCZTBIJBKZPPN-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N7CCCCC7)cc6[nH]5)cc4)cc3)[nH]c2c1)N1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HMZYBZWUGOBTSZ-UHFFFAOYSA-N CC1CCN(C(=N)c2ccc3cc(-c4ccc(Oc5ccc(-c6cc7ccc(C(=N)N8CCC(C)CC8)cc7[nH]6)cc5)cc4)[nH]c3c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ICVZNOSEWKJNIO-UHFFFAOYSA-N CC1CC(C)CN(C(=N)c2ccc3cc(-c4ccc(Oc5ccc(-c6cc7ccc(C(=N)N8CC(C)CC(C)C8)cc7[nH]6)cc5)cc4)[nH]c3c2)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JIPMHESGLHAOMO-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N7CCC(N8CCCC8)CC7)cc6[nH]5)cc4)cc3)[nH]c2c1)N1CCC(N2CCCC2)CC1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JMLXZGACZMAUDO-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N7CCOCC7)cc6[nH]5)cc4)cc3)[nH]c2c1)N1CCOCC1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +HIHLFMNEFKZBBH-UHFFFAOYSA-N N=C(C1=NCCN1)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)C7=NCCN7)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XUIQGOMDRFNOJR-UHFFFAOYSA-N N=C(C1=NCCCN1)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)C7=NCCCN7)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +OEMRRRXBXDYSJD-GKINPVFPSA-N Cc1cc(O)c2c(c1O)[C@H](O)[C@H]1C[C@@H](O)CC[C@@H]1C2=O chembl_34 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CTDHANWSAMTNKH-GKINPVFPSA-N O=C1c2c(O)cc(CO)c(O)c2[C@H](O)[C@H]2C[C@@H](O)CC[C@H]12 chembl_34 6.0 4.5 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HUYHAKXCNICINI-QDSFLOIKSA-N Cc1cc(O)c2c(c1O)[C@H](O)[C@H]1C[C@@H](O)C[C@@H](O)[C@@H]1C2=O chembl_34 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HUYHAKXCNICINI-HVIVHOSYSA-N Cc1cc(O)c2c(c1O)[C@H](O)[C@H]1C[C@@H](O)C[C@H](O)[C@@H]1C2=O chembl_34 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SLTQXDDQAOXVOE-NWXBLFQYSA-N CO[C@@H]1c2c(O)cc(C)c(O)c2C(=O)[C@@H]2C[C@H](O)C[C@H](O)[C@@H]12 chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KWDUHJWFSQUBOS-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCCN1CCCCC1)c1ccc(Br)cn21 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OZHYHLPIWZUUJO-UHFFFAOYSA-N CN(C)CCCCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GYTZZBMSMBZKQY-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCCC1)c1ccc(Br)cn21 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HROUIDABOXUVGO-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCOCC1)c1ccc(Br)cn21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SCGDNAPWWJEISS-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCCCC1)c1ccc(Br)cn21 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HVSJLMCZHIUDAB-UHFFFAOYSA-N CN(C)CCCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UBJRXTOTVBDAGD-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCCC1)c1ccc(Br)cn21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WZNLPPDOWNXIPN-UHFFFAOYSA-N CN1CCN(CCOC(=O)c2c3c(n4cc(Br)ccc24)C(=O)c2ncccc2C3=O)CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +WRGCOBOYIJIMPV-UHFFFAOYSA-N COP(=O)(CCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O)OC chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XGIHCYYFPILXRM-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCC(O)CO)c1ccc(Br)cn21 chembl_34 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SHSGRMDBSXRVQD-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCO)c1ccc(Br)cn21 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +XSNCIWPMPOWRTM-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCO)c1ccc(Br)cn21 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +RAZRMPYMNPGPAV-UHFFFAOYSA-N CN1CCN(CCCCOC(=O)c2c3c(n4cc(Br)ccc24)C(=O)c2ncccc2C3=O)CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +KQQOJNUJEYLRIR-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCCN1CCCC1)c1ccc(Br)cn21 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UVPZEAWXNDVOQB-UHFFFAOYSA-N CN(C)CCCCCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OAUATQGWCOXZAG-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCCCN1CCCCC1)c1ccc(Br)cn21 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GCXZIMHZWZJUCK-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCCCN1CCOCC1)c1ccc(Br)cn21 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PBGKEWYBXRKHBE-UHFFFAOYSA-N CN1CCN(CCCCCOC(=O)c2c3c(n4cc(Br)ccc24)C(=O)c2ncccc2C3=O)CC1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +WCPBUCGAMIVPDP-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCCCN1CCCC1)c1ccc(Br)cn21 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VEGUQMDBTGIDJN-UHFFFAOYSA-N CN(C)CCCCCCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1ncccc1C2=O chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUPCETRGCYDGDG-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCCCCN1CCCCC1)c1ccc(Br)cn21 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NSNRGSPLNJUZPD-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCCCCN1CCOCC1)c1ccc(Br)cn21 chembl_34 6.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HGFHSNNNUBICJS-UHFFFAOYSA-N CN1CCN(CCCCCCOC(=O)c2c3c(n4cc(Br)ccc24)C(=O)c2ncccc2C3=O)CC1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +WEGRVHIIACNPSV-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCCCCN1CCCC1)c1ccc(Br)cn21 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GJXWZGZDSBQWRE-UHFFFAOYSA-N CCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1nccnc1C2=O chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +ZADWHSSIJZZLCV-UHFFFAOYSA-N CN1CCN(CCCOC(=O)c2c3c(n4cc(Br)ccc24)C(=O)c2ncccc2C3=O)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LBPYLDJCNWAIGR-UHFFFAOYSA-N O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCCN1CCOCC1)c1ccc(Br)cn21 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RJJFESAWSKYEQJ-UHFFFAOYSA-N CCOC(=O)c1c2c(n3cccc(Br)c13)C(=O)c1nccnc1C2=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LAPPZYOPOCJGJD-UHFFFAOYSA-N Clc1nc2ccccc2cc1Cn1nnc(Cc2ccccc2)n1 chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PINCKVWJKUTJRH-UHFFFAOYSA-N COc1ccc2nc(Cl)c(Cn3nnc(Cc4ccccc4)n3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FZLXVXYXHDUORG-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(Cn3nnc(Cc4ccccc4)n3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KTODMRROILOUFU-UHFFFAOYSA-N Clc1nc2ccc(Br)cc2cc1Cn1nnc(Cc2ccccc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CKNGJIPYKIAJBJ-UHFFFAOYSA-N Fc1ccc2nc(Cl)c(Cn3nnc(Cc4ccccc4)n3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OAUMMBDLMVZUCC-UHFFFAOYSA-N Clc1nc2ccccc2cc1Cn1nnc(CSc2ccccc2)n1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PSZUDXSQWAHIKV-UHFFFAOYSA-N COc1ccc2nc(Cl)c(Cn3nnc(CSc4ccccc4)n3)cc2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XYHHAYFPQKVTAO-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(Cn3nnc(CSc4ccccc4)n3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QXMGCHMABJSNJW-UHFFFAOYSA-N Clc1nc2ccc(Br)cc2cc1Cn1nnc(CSc2ccccc2)n1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RLASJFUSYDQSDP-UHFFFAOYSA-N Fc1ccc2nc(Cl)c(Cn3nnc(CSc4ccccc4)n3)cc2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HWSLNTFBLZEAFC-UHFFFAOYSA-N Clc1nc2ccccc2cc1Cn1nnnc1Cc1ccccc1 chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RMEFKCHAELYFPF-UHFFFAOYSA-N COc1ccc2nc(Cl)c(Cn3nnnc3Cc3ccccc3)cc2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LBSWJCXNWHTJQO-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(Cn3nnnc3Cc3ccccc3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UVSQZZIEZIUYTR-UHFFFAOYSA-N Clc1nc2ccc(Br)cc2cc1Cn1nnnc1Cc1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AJORCYQRDPYDRF-UHFFFAOYSA-N Fc1ccc2nc(Cl)c(Cn3nnnc3Cc3ccccc3)cc2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZSZQMKMEWNRSGL-UHFFFAOYSA-N Clc1nc2ccccc2cc1Cn1nnnc1CSc1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WNWUEGWKXFGHMJ-UHFFFAOYSA-N COc1ccc2nc(Cl)c(Cn3nnnc3CSc3ccccc3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HLAGLGZMABRNIU-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(Cn3nnnc3CSc3ccccc3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PHEUNUARPDMUFJ-UHFFFAOYSA-N Clc1nc2ccc(Br)cc2cc1Cn1nnnc1CSc1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WZLIHRQRDPVJKP-UHFFFAOYSA-N Fc1ccc2nc(Cl)c(Cn3nnnc3CSc3ccccc3)cc2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MRJCJJKLGZAQED-VHEVODNDSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncc(N)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UIXQNRANVRUOFO-LSTBFPMYSA-N C#CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)O[C@@H]3[C@@H](C)/C(=N/OC/C=C/c3cnc4ccccc4c3)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 4.0 [] [] [] gram-positive +JHNDBCBWTDPHJU-LSTBFPMYSA-N C=CCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)O[C@@H]3[C@@H](C)/C(=N/OC/C=C/c3cnc4ccccc4c3)[C@H](C)C[C@@]2(C)OC)[C@@H]1O chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OONZERFFYMNHQZ-DBBIHKDHSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncc(C(N)=O)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QBNSLIJWRVHXIH-OZHRMWHNSA-N CC[C@H]1OC(=O)[C@H](C)[C@H](OC(=O)c2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DWHVWQKGENCWFD-JLJSTNPESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PGAXRQCMVCAWPM-NEKHLKKGSA-N CC[C@H]1OC(=O)[C@@](C)(F)[C@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SFFQYMPKUAJAGN-SDLCJLHRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cccnc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UXMXHMNVUJFCET-APCMOPSFSA-N CC[C@H]1OC(=O)[C@H](C)[C@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)/C(=N\O)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +SZONDJCFOPEUFF-SBFAORLJSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3ncccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YSVQAPNPHNIVLR-UWHHSXGASA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XMJOZDGIYAVWBQ-FJKBRWTOSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc3ccccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 gram-positive +DWHVWQKGENCWFD-NBFZKJQGSA-N CC[C@H]1OC(=O)[C@H](C)[C@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PAXMPHYNUUVRGK-UHFFFAOYSA-N N#CC1=C(N)OC2=C(CNc3c2cccc3[N+](=O)[O-])C1c1cccs1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AYZQYLIPKFAJCV-UHFFFAOYSA-N N#CC1=C(N)OC2=C(CNc3c2cc(Cl)cc3[N+](=O)[O-])C1c1ccc(Cl)cc1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RANMAIRKHPDEIG-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)OC3=C2CNc2c3cccc2[N+](=O)[O-])cc1OC chembl_34 4.5 4.0 gram-positive +JRBIFTBHNFKWPL-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)OC3=C2CNc2c3cccc2[N+](=O)[O-])c(OC)c1 chembl_34 4.5 4.0 gram-positive +UIFURPBRUPMSLM-UHFFFAOYSA-N Cc1ccc(C2C(C#N)=C(N)OC3=C2CNc2c3cccc2[N+](=O)[O-])cc1 chembl_34 4.0 4.5 gram-negative +NSTHLBZRFTXSRR-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)OC3=C2CNc2c3cccc2[N+](=O)[O-])cc1 chembl_34 5.0 4.5 gram-positive +FQMIKCORZUYVGJ-UHFFFAOYSA-N N#CC1=C(N)OC2=C(CNc3c2cccc3[N+](=O)[O-])C1c1ccc(Cl)cc1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XYRFCBUWJWMBDX-UHFFFAOYSA-N N#CC1=C(N)OC2=C(CNc3c2cccc3[N+](=O)[O-])C1c1ccc(Br)cc1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LBVBDTGLANFIBS-UHFFFAOYSA-N N#CC1=C(N)OC2=C(CNc3c2cccc3[N+](=O)[O-])C1c1ccc(F)cc1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DZLWPNBSLKOJEP-UHFFFAOYSA-N O=[N+]([O-])c1cc(Cl)cc2c1NCC1C2=NNC1c1ccc(Cl)cc1 chembl_34 4.0 4.0 gram-positive +YRGPPYYHSNKKJN-UHFFFAOYSA-N O=[N+]([O-])c1cc(Cl)cc2c1NCC1C2=NNC1c1ccc(F)cc1 chembl_34 4.0 4.0 gram-positive +SEMGGODFDIDCGU-UHFFFAOYSA-N CCOc1ccc(C2C3CNc4c(cccc4[N+](=O)[O-])C3=NN2c2ccccc2)c(OCC)c1 chembl_34 5.0 4.0 gram-positive +SDHYWARWTJBHLS-UHFFFAOYSA-N COc1ccc(C2C3CNc4c(cccc4[N+](=O)[O-])C3=NN2c2ccccc2)cc1OC chembl_34 5.0 4.0 gram-positive +PFUZPZIQRUUZKI-UHFFFAOYSA-N COc1ccc(N2N=C3c4cc(Cl)cc([N+](=O)[O-])c4NCC3C2c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 gram-positive +UWBNRUSVJMEGBI-UHFFFAOYSA-N Cc1ccc(C2C3CNc4c(cccc4[N+](=O)[O-])C3=NN2c2ccccc2)cc1 chembl_34 4.0 4.0 gram-positive +NHNKDUUDSZZXTN-UHFFFAOYSA-N COc1ccc(C2C3CNc4c(cccc4[N+](=O)[O-])C3=NN2c2ccccc2)cc1 chembl_34 5.0 4.0 gram-positive +YROQSGSUYUTYQE-UHFFFAOYSA-N O=[N+]([O-])c1cccc2c1NCC1C2=NN(c2ccccc2)C1c1ccc(Cl)cc1 chembl_34 5.0 4.0 gram-positive +KVNCKAZRIIEPHD-UHFFFAOYSA-N O=[N+]([O-])c1cccc2c1NCC1C2=NN(c2ccccc2)C1c1ccc(Br)cc1 chembl_34 5.0 4.5 gram-positive +YOFVLHMYWGMMCQ-UHFFFAOYSA-N O=[N+]([O-])c1cccc2c1NCC1C2=NN(c2ccccc2)C1c1ccc(F)cc1 chembl_34 5.0 4.5 gram-positive +ANPAOVBAIMJBDJ-UHFFFAOYSA-N O=[N+]([O-])c1cccc2c1NCC1C2=NN(c2ccccc2)C1c1ccccc1 chembl_34 4.0 4.0 gram-positive +VMHHIKFQHFTOTC-RRABGKBLSA-M CN(C)c1ccc(/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1.[O-][Cl+3]([O-])([O-])[O-] chembl_34 6.5 fungi +FVYXIJYOAGAUQK-UHFFFAOYSA-N C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 chembl_34 5.0 4.0 5.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +UNTPHALDPDVYEL-WQXMRDFMSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IJSAWZKHPDJFAG-HGIYIEPWSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LFCXUARANOWAQN-DKLCGEKVSA-N C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YJOGBSMUHAPLAM-VWWFDIGFSA-N CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(N)=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RLZPNHDYGMBEKE-ZDEYKHKCSA-N CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(N)=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NDVLEIQOKLWGCK-PVBLXRKMSA-N CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(N)=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CFMKQWWNMLFWJT-KKSUCHJESA-N CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UTUKEIPXRMTPIG-VWWFDIGFSA-N CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VLHHXZUWFVRURA-KEPVUCPNSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cc([C@@H]5CCCN5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12 chembl_34 6.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ULTISFIYQUDLQC-STKXQDIKSA-N CN1CCCC1c1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RYSIZPRZWKMNOI-NLAVPISJSA-N CN1CCCCC1c1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RQMWUZAWSZCJNY-VXXCQSALSA-N CN1CCCCCC1c1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SPDWFAMVGPEJDW-INJPKEBHSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cc(-c5ccncc5)c(Cl)c4C[C@H]3C[C@@H]12 chembl_34 6.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SPYBWAMAJJFCLZ-INJPKEBHSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cc(-c5cccnc5)c(Cl)c4C[C@H]3C[C@@H]12 chembl_34 6.5 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ICDQQYOLXZYPKV-DOYYSQEVSA-N CCN1CCC[C@H]1c1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.5 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VLHHXZUWFVRURA-ZVEYCTJPSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cc([C@H]5CCCN5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12 chembl_34 5.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +QDNOONVUNSOVQP-KZODZUFSSA-N CC1CCN(C)C1c1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MFRAIEWFPPGQNH-DIZZNYQXSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cc([C@@H]5CCCN5CC5CC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RGWRQOXRWLQORI-WXUIHUEXSA-N CC1CCC(c2cc(O)c3c(c2C(F)(F)F)C[C@H]2C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C2C3=O)N1C chembl_34 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FVLMAOHTIKPNTN-XHXKCKPESA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cc([C@@H]5CCCN5C)c(C(F)(F)F)c4C[C@H]3C[C@@H]12 chembl_34 6.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LBWDGGQIJDYGNZ-MNHGCYNNSA-N CC(C)N1CCC[C@H]1c1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 7.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QRAKSWNBWLLSOJ-CCDDPCOGSA-N CC1CCC(c2cc(O)c3c(c2C(F)(F)F)C[C@H]2C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C2C3=O)N1 chembl_34 6.5 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VWCPXSLHGGFYLQ-YLACGZOYSA-N CC1CCNC1c1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CHMAICMVLJWTQC-YYXFFYTKSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cc(C5CCCN5)c(OC(F)(F)F)c4C[C@H]3C[C@@H]12 chembl_34 6.5 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KGBXZQZYAIANCM-MNHGCYNNSA-N CCCN1CCC[C@H]1c1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SGWSYFPHWGACRR-KEPVUCPNSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cc([C@@H]5CCCN5)c(F)c4C[C@H]3C[C@@H]12 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZOUMVSGERJEVOH-QSACNVNNSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cc([C@@H]5CCCN5)cc4C[C@H]3C[C@@H]12 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MFJXXJNQMFIWBV-DIZZNYQXSA-N CC(C)CN1CCC[C@H]1c1cc(O)c2c(c1C(F)(F)F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MFLYUEKNKPHEOF-NLAVPISJSA-N CN(C)c1c(C2CCCN2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 6.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XZGMGHSQEFSTBP-OIGVRRQRSA-N COc1c(C2CCCN2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O chembl_34 5.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +PTWWNVABGKBAQU-YELRBHIYSA-N CC(C)SCC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +XPFNCAJEGQZJMC-JZBRPHLYSA-N CC1(C)[C@H](NC(=O)/C(=N\OC(CS(C)(=O)=O)c2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +VUTHACFGOHTGCP-LTXZJTGJSA-N CC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nc(N)sc1Cl)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +XMJMKUOWUYBALF-LOBODTGGSA-N CC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nsc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +CWVKWDRGOXDCGV-HGIBLQKJSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nc(N)sc1Cl)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +AEUBKXOYMKBMCS-IOEMPLOMSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nsc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +YORLEPUZHBDPSD-NQAVGREPSA-N CC(C)[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +YORLEPUZHBDPSD-ZOEUBGRQSA-N CC(C)[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +CWVKWDRGOXDCGV-GEHQGGQLSA-N CC(C)[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nc(N)sc1Cl)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +CWVKWDRGOXDCGV-GYJPVHJYSA-N CC(C)[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nc(N)sc1Cl)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +AEUBKXOYMKBMCS-PAOTWTTCSA-N CC(C)[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nsc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +AEUBKXOYMKBMCS-LVKILCFZSA-N CC(C)[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nsc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +YPDMZTAHAUZDKO-IUALCLIASA-N CSC[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +YPDMZTAHAUZDKO-ASCFUZHRSA-N CSC[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UIZJPPAPQNOTRY-WXYNYTDUSA-N CC1(C)[C@H](NC(=O)/C(=N\OCc2ccn(O)c(=O)c2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 5.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LJXPEARJXDZTGJ-NZYWVQMMSA-N Cn1nc(O)c(=O)nc1SCCO/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1 chembl_34 5.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QWTGOIRRRQOFPG-PUYBVPCBSA-N CC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +KLHZOKWTTCMZTF-JZBRPHLYSA-N CCC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QXXPBTANDBVMNN-MEOZQXGPSA-N CC1(C)[C@H](NC(=O)/C(=N\OC(c2cc(=O)c(O)cn2O)C2CC2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +YOBIQSHPBZNOFA-GYXPSCGXSA-N CC1(C)[C@H](NC(=O)/C(=N\OC(C(=O)O)c2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 6.5 [] [] ['Amino acids and Peptides'] gram-negative +PIOYZKOMMHWWMQ-IOEMPLOMSA-N COC(=O)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.5 [] [] ['Amino acids and Peptides'] gram-negative +RNSSEBFUEJUWPS-ILWABNMSSA-N CNC(=O)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PWXVXSWXNXANGS-KIPUREDTSA-N CC1(C)[C@H](NC(=O)/C(=N\OC(CO)c2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +JPTDPAKPMGPBPO-BXSODOALSA-N Cc1cc(=O)c(O)cn1CCO/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +VJJBHRBXXDEICZ-KFZSRSQYSA-N CC1(C)[C@H](NC(=O)/C(=N\OC(c2cccs2)c2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +MKVLRCBEUIQVCQ-JZBRPHLYSA-N COCC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +FEGYHEVSNQQFMD-PQQLAPNWSA-N CC(=O)N(O)CCO/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PTHYMWHJPHPOKY-YELRBHIYSA-N CC(C)OCC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +YPDMZTAHAUZDKO-JZBRPHLYSA-N CSCC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UQVOGGPYAIWQLS-HGIBLQKJSA-N CC1(C)[C@H](NC(=O)/C(=N\OC(c2nccs2)c2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VVNWHUFOURCQGX-IXJUHEHTSA-N CC1(C)[C@H](NC(=O)/C(=N\OC(c2ccccc2)c2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QAVLFMSLQYFLLW-JZBRPHLYSA-N C=CC(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.5 [] [] ['Amino acids and Peptides'] gram-negative +YORLEPUZHBDPSD-MEOZQXGPSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SLSZALKVAIQPDS-WMGVSNLUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)/C(Cc2ccccc2)=C/[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +POSXYPOKEVBNGW-VLJLBIHSSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](CNCc2ccccc2)[C@H]2N(C)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZMGNCADTSOCAQR-ROTXFOCISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](CNCc2cccnc2)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FJLHBCMDTQHDPC-PEJSUVRYSA-N C=C1C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(Cc3ccccc3)[C@H]12 chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YIRKYDDENSESEH-BYTHVMNVSA-N C=C1C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N[C@H]12 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DEKAREJOIOXKSL-VVJJZFKJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@]2(CC=NN2)[C@H]2NC(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KXRAVDZMEFDRDP-LZDOVTADSA-N CCOC(=O)C(C[C@H]1C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N[C@H]12)C(=O)OCC chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NDLLULMVGLSQMQ-LWICWRFVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](CNCc2ccccc2)[C@H]2NC(=O)O[C@@]21C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZKENSPLIVRWDRS-KAYYGGFYSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C chembl_34, spark 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WJPBIMUMWQDAIW-UIOOFZCWSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(O)c2c(=O)c(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +TUUXBSASAQJECY-UHFFFAOYSA-N COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1 chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BPCVJFZNFLHUHD-UHFFFAOYSA-N CCCCOc1cc(OCCCCN(CC)CC)c(CC=C(C)C)c2oc(-c3ccc(OC)cc3)c(OCCCCN(CC)CC)c(=O)c12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FIVOKJJVPJMRDD-UHFFFAOYSA-N CCN(CC)CCCCCCOc1cc(O)c2c(=O)c(OCCCCCCN(CC)CC)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C chembl_34 5.5 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NBHLQVNMETTXKR-UHFFFAOYSA-N COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCCN(C)C)cc(O)c3c(=O)c2OCCCCN(C)C)cc1 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HXEFECOLDJYHFA-UHFFFAOYSA-N CCN(CC)CCCCOc1cc(O)c2c(=O)c(OCCCCN(CC)CC)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FYDWIFSEIGGTKP-UHFFFAOYSA-N CCN(CC)CCOc1cc(O)c2c(=O)c(OCCN(CC)CC)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OWYHLJFBVWQDBC-UHFFFAOYSA-N Cc1nc2ccc(C(=O)Nc3cccc(-c4ccc(-n5c(C)nc6cc(C(=O)NCCN(C)C)ccc65)nc4)c3)cc2[nH]1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +RDMANWGXPOTLGJ-UHFFFAOYSA-N Cc1nc2ccc(-c3cccc(-c4ccc(-n5c(C)nc6cc(C(=O)NCCCN(C)C)ccc65)nc4)c3)cc2[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GUGKPFKAJZPFBN-UHFFFAOYSA-N Cc1nc2cc(C(=O)NCCCN(C)C)ccc2n1-c1ccc(-c2cccc(NC(=O)c3ccc4nc(CCCN(C)C)[nH]c4c3)c2)cn1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IYDPVQXVYCIMFJ-UHFFFAOYSA-N Cc1nc2ccc(C(=O)Nc3cccc(-c4ccc(-n5c(C)nc6cc(C(=O)NCCCN(C)C)ccc65)nc4)c3)cc2[nH]1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +HRXKNQXYZYONPN-UHFFFAOYSA-N Cc1nc2ccc(C(=O)Nc3cccc(-c4ccc(-n5c(C)nc6cc(C(=O)NCCCCN(C)C)ccc65)nc4)c3)cc2[nH]1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZFMCGRGFTOQJBS-UHFFFAOYSA-N Cc1nc2ccc(C(=O)Nc3cccc(-c4ccc(-n5c(C)nc6cc(C(=O)NCCCN7CCN(C)CC7)ccc65)nc4)c3)cc2[nH]1 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NLLKIZKQUPLSEG-MXVPUGLGSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(-c2ccccc2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(-c2ccccc2)n1)C(=O)NCc1ccccc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +NSLLBJJXIJOBAX-MINDXDAISA-N Cc1ccc(-c2nc(C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)Cc3c[nH]c(-c4ccc(C)cc4)n3)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZXSCMTOJRPWUNU-RXJPVNSLSA-N CC(C)(C)c1ccc(-c2nc(C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)Cc3c[nH]c(-c4ccc(C(C)(C)C)cc4)n3)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GJCVOFBYWLLEDL-QPYFSRRYSA-N N[C@@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)NCc1ccccc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XPMHOUFNJSOXOB-KVBYWJEESA-N COC(=O)[C@H](Cc1c[nH]c(-c2ccc(C)cc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(C)cc2)n1)NC(=O)OC(C)(C)C chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LTIFOBKKXZZSEG-MXVPUGLGSA-N COC(=O)[C@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1)NC(=O)OC(C)(C)C chembl_34 5.0 [] [] ['Amino acids and Peptides'] fungi +KBQKYWAYAFVXHX-JBACZVJFSA-N COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +DHKZLDDCIFIYQM-ASVWTAOFSA-N COC(=O)[C@H](Cc1c[nH]c(-c2ccccc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccccc2)n1 chembl_34 5.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +RSLDPVPMULJKQF-RGRQWMLTSA-N COC(=O)[C@H](Cc1c[nH]c(-c2ccc(OC)cc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(OC)cc2)n1 chembl_34 5.0 ['Dipeptides', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] fungi +XJLKCPKNHLRWKH-RGRQWMLTSA-N COC(=O)[C@H](Cc1c[nH]c(-c2ccc(C)cc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(C)cc2)n1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PTRWMRMJHPKBQL-RHNUXINZSA-N COC(=O)[C@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)n1 chembl_34 5.0 6.0 [] [] ['Amino acids and Peptides'] fungi +ULFPTLKDTKGANS-RXJPVNSLSA-N COC(=O)[C@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1 chembl_34 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KWBYIXPNFABCJK-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Oc4ccc(CC(P(=O)(O)O)P(=O)(O)O)cc4)CC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ONFQKEMHGAUKFL-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4ccc(CC(P(=O)(O)O)P(=O)(O)O)cc4)CC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WHOXYECHYKBCER-ZMOGYAJESA-N CCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IVERFVIOYVSMEB-LQKURTRISA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +AVDCUUVCRULOGZ-LQKURTRISA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OC3CCCCCC3)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XPUPJZSPSNSUHP-VULFUBBASA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OCC3CCC3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WUYJPDYYIKFROY-JVWAILMASA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OCCCC(C)C)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YDUQXHPMFOVFOU-CVKSISIWSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OCCC(C)C)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CUBLVKYHUBSJLR-AFUMVMLFSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OCC(C)C)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AWZTUPQXITWUNU-NDZAJKAJSA-N CCCCCCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +INDIIPGRWZLIMY-RDRPBHBLSA-N CCCCCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +VCYOKDNKZNLVNS-OGLMXYFKSA-N CCCCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JRMOIEQGXQMWOF-JVWAILMASA-N CCCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UTTWPHWNCLLQKI-CVKSISIWSA-N CCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UTLZWGTZKBFECM-AFUMVMLFSA-N CCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +COYKVDBDZRATOH-VULFUBBASA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(OC3CCCC3)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NNEAEKDTWQJKNS-JFLMPSFJSA-N CCC(CC)COc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UAIHQKISBSEVNE-DHRITJCHSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cc1 chembl_34 4.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IUVSCKHCZPUURB-SSDVNMTOSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +PCVIOFSWQMBTEW-AUEPDCJTSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1 chembl_34 5.0 [] [] [] gram-positive +ISLPTUQAYZYOHI-KEBDBYFISA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)c2cc(C)oc2C)cc1 chembl_34 5.0 [] [] [] gram-positive +VILFWKFGXXXGQJ-FSJBWODESA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)c2ccc3c(c2)OCCN3C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SNDBUPZDOXRNKK-CVKSISIWSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LIZBCAQHDSTWQA-SSDVNMTOSA-N COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1OC chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +UXJHEHJOTRCYKT-LIMNOBDPSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)c2cc(F)c(F)c(F)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VHBHTHGVDPIJLF-AUEPDCJTSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2nc3ccccc3s2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZDZWSPSEAQIAGS-AFUMVMLFSA-N CCCCc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UDEDEFSKGRAKDF-LSHDLFTRSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(I)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +CMJATVOVDFJWNE-UHFFFAOYSA-N O=C(Cn1nc(C(F)(F)F)c2c(-c3ccccc3)c3ccccc3nc21)NCCN1CCNCC1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +WPYJAMBYEQFXMB-UHFFFAOYSA-N O=C(Cn1nc(C(F)(F)F)c2c(-c3ccccc3)c3ccccc3nc21)N1CCOCC1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +MXCIRXCVJFTUHP-UHFFFAOYSA-N COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c(-c4ccccc4)c4ccccc4nc32)cc1 chembl_34 4.5 4.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZVSZBKWHNNVWCT-UHFFFAOYSA-N CNC(=O)Cn1nc(C)c2c(C)c3ccccc3nc21 chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BVZNXLXDBPOCCD-ATQCJDTDSA-N CCCCCCCCCCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OJCKABTWIFFKGR-WGMMMFBVSA-N Cl.Cl.Cl.Cl.Cl.Cl.Cl.NCCCC[C@H](N)C(=O)N(CCCCCCCCCCCCO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N)Cc1c2ccccc2c(Cl)c2ccccc12 chembl_34 5.0 5.0 [] [] [] gram-positive +URKYRYHIPNHZKH-CNYQHCKMSA-N Cl.Cl.Cl.Cl.Cl.Cl.Cl.NCCCC[C@H](N)C(=O)N(CCCCCCCCO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N)Cc1c2ccccc2c(Cl)c2ccccc12 chembl_34 5.0 4.0 [] [] [] gram-positive +YAXWDBGRYJPNQH-HAYAJRHMSA-N Cl.Cl.Cl.Cl.Cl.Cl.Cl.NCCCC[C@H](N)C(=O)N(CCCCO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N)Cc1c2ccccc2c(Cl)c2ccccc12 chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QGRAPRMWLBSVPG-UHFFFAOYSA-N C#CCOCCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +KZUYQOVSZHYFAL-UHFFFAOYSA-N C#CCOCCCCCCCCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +VYGLZAJHGLPZKY-UHFFFAOYSA-N C#CCOCCOCCOCCOCCOCCOCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +ADIYDABYGSLMNV-UHFFFAOYSA-N CCOc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JXUFMMUZOYFQOP-UHFFFAOYSA-N C#CCOCCCCCCOc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +IKXPQIRTVNUOQH-UHFFFAOYSA-N CN1CCN(c2ccc3nc(-c4ccc(OCCCNC(=O)OC(C)(C)C)cc4)[nH]c3c2)CC1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PCGXFUBIBHNNSV-UHFFFAOYSA-N COC(=O)c1cc(N2CCN(C)CC2)cc2[nH]c(-c3ccc(O)cc3)nc12 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QDVSSBLJGGKBAP-UHFFFAOYSA-N CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCN=[N+]=[N-])nn5)cc4)[nH]c3c2)CC1 chembl_34 5.0 5.0 gram-positive +QVBUBEHTCPQXBY-UHFFFAOYSA-N CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCN=[N+]=[N-])nn5)cc4)[nH]c3c2)CC1 chembl_34 5.0 5.0 gram-positive +SSEUVHBBYFGAQV-UHFFFAOYSA-N C#Cc1ccc(-c2cn(CCOc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +BCEMKJYRPGNPHF-UHFFFAOYSA-N C#CCCCCCc1cn(CCOc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2)nn1 chembl_34 5.0 5.0 [] [] [] gram-positive +GHNINGDRZLBDSD-UHFFFAOYSA-N C#CCOCCCCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +VSBPGESPKIEFSR-UHFFFAOYSA-N C#CCOc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +BEKZFGVCQDFVGK-UHFFFAOYSA-N CN1CCN(c2ccc3nc(-c4ccc(OCCN=[N+]=[N-])cc4)[nH]c3c2)CC1 chembl_34 5.0 5.0 gram-positive +SMNPLAKEGAEPJD-UHFFFAOYSA-N CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.Cl.Cl.Cl chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QJWUHCYOFSNVFT-UHFFFAOYSA-N C#CCOCCCCCCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34 5.0 5.5 [] [] [] gram-negative +WOTKAMFQOXWHPO-UHFFFAOYSA-N O=C(NC1CCCCCC1)c1cc2ccc(Br)cc2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +AILULJUPNHYCLE-UHFFFAOYSA-N O=C(NC1CCCCCC1)c1cc2c(Cl)cc(Cl)cc2[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +JKBICJASMKLUGF-UHFFFAOYSA-N Cc1ccccc1CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +PSUMRJNLBIVEFF-RIVHMUOTSA-N C=C/C(C)=C/C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@H](O)[C@]1(O)CSC[C@H](NC(C)=O)C(=O)O chembl_34 7.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UUKVRDGNWMZNDY-QNVXDBMFSA-N COc1ccc2[nH]cc(C(c3ccc(/C=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c3c[nH]c4ccc(OC)cc34)c2c1 chembl_34 4.0 gram-positive +NBLGQEHEISRGQK-MHDJOFBISA-N O=[N+]([O-])c1ccc(N/N=C/c2ccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cc2)c([N+](=O)[O-])c1 chembl_34 3.0 gram-positive +PMBORWBKHHPLGX-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc([N+](=O)[O-])cc45)c4c[nH]c5ccc([N+](=O)[O-])cc45)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1 chembl_34 3.0 gram-positive +OHMRSZUONFFDAU-UHFFFAOYSA-N COc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(OC)cc45)c4c[nH]c5ccc(OC)cc45)cc3)c3c[nH]c4ccc(OC)cc34)c2c1 chembl_34 3.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WXDKCQHSHTVHGL-UHFFFAOYSA-N c1ccc2c(C(c3ccc(C(c4c[nH]c5ccccc45)c4c[nH]c5ccccc45)cc3)c3c[nH]c4ccccc34)c[nH]c2c1 chembl_34 3.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUPXBUUIYKEYAC-UHFFFAOYSA-N OB(O)c1cccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DCBHBROZZREQJH-UHFFFAOYSA-N O=[N+]([O-])c1cccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 chembl_34 5.0 gram-positive +UINWKJWSTHHBDH-UHFFFAOYSA-N COc1ccc2[nH]cc(C(c3ccccc3[N+](=O)[O-])c3c[nH]c4ccc(OC)cc34)c2c1 chembl_34 3.0 gram-positive +JHFRGGQERATAMF-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 chembl_34 3.0 gram-positive +WGFMOSHCJNZZIW-UHFFFAOYSA-N OB(O)c1ccccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HNMKJAMNMBXVQK-UHFFFAOYSA-N O=Cc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 chembl_34 3.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JFUJQKNCZYCBPO-UHFFFAOYSA-N OB(O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YJHYFPFCEXOBNP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2c[nH]c3ccc([N+](=O)[O-])cc23)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1 chembl_34 5.0 gram-positive +UAFKYLNETRPHGK-UHFFFAOYSA-N Cc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FYDLSIKNOHQZKF-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]cc(C(c3ccc(Br)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1 chembl_34 3.0 gram-positive +DKGCBPXXSGYHFV-UHFFFAOYSA-N Brc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 chembl_34 3.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OESZGFYDUDJFLN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 chembl_34 3.0 gram-positive +UVUPXGHHULSYLD-UHFFFAOYSA-N COc1ccc2[nH]cc(C(c3ccc(Br)cc3)c3c[nH]c4ccc(OC)cc34)c2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JRFAONYZBRYXPZ-LSFXTAMMSA-N Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCCCN3CC[C@@H](c4ccc(F)cc4)[C@H](COc4ccc5c(c4)OCO5)C3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 4.5 [] [] [] gram-negative +WWRQNJVKBMPACY-GIQYZDEBSA-N NC[C@H]1C[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc3ccccc3c2)N(CCCCCCCCCCCCO[C@@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N)C1 chembl_34 5.0 [] [] [] gram-negative +FCSBRVJYKKSDNN-SOHTTYOASA-N Cl.Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCCCN3CCN(Cc4cccc5ccccc45)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +SXWWDVJPLSRDBT-CTUHWIOQSA-N NC[C@@H]1CN[C@@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C1 chembl_34 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HGYDREHWXXUUIS-UHFFFAOYSA-N c1ccc2c(CN3CCNCC3)cccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NYISJOLNFGXDGD-ABAAYYLOSA-N Cl.Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCN3CCN(Cc4cccc5ccccc45)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 4.0 [] [] [] gram-negative +OCFONDQGMLNSLC-DDEOJLBHSA-N Cl.Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCN3CCN(Cc4cccc5ccccc45)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 4.5 [] [] [] gram-negative +WKXKZCRRSJATAL-GSCLBBGJSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCN3CCN(Cc4cccc5ccccc45)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 [] [] [] gram-negative +YYAGXTVNUWGERL-KBPCXXMNSA-N Cl.Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCN3CCN(Cc4cccc5ccccc45)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 6.0 [] [] [] gram-negative +KTQQNUDFEGUZFF-XTEDLNPASA-N Cl.Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCN3CCN(Cc4cccc5ccccc45)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +BONUKEZGCGSEQU-UHFFFAOYSA-N COc1cc(NC(c2coc3cc(F)ccc3c2=O)c2nnnn2C2CCCCC2)cc(OC)c1OC chembl_34 4.0 4.0 2.0 [] [] ['Alkaloids'] gram-positive +GPMPWVSFQKKFQG-UHFFFAOYSA-N CC(C)(C)n1nnnc1C(Nc1ccccc1)c1coc2cc(F)ccc2c1=O chembl_34 4.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +GJIMKYHNYZRIRE-UHFFFAOYSA-N CC(C)(C)n1nnnc1C(Nc1ccccc1I)c1coc2ccccc2c1=O chembl_34 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +FXWFQAQXUDVIOS-UHFFFAOYSA-N Nc1cccc(-c2cc(C(=O)O)nc(C(=O)O)c2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HYRAAEJASGQYNP-IPZCTEOASA-N CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BEOGCWYAPCDWNK-YBRVBAOJSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)NCC(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XIGBLPIVDYCGNO-JPRKRBDNSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.5 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OHSBDFDADXNVHC-RGQNDABFSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O chembl_34 4.5 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LVDWYQAJCTWGTH-CMMXQXBRSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)NCC(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WZJVRZYGCIKTPD-IXQHNDDQSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BECROFHCPVRUJA-QFIPXVFZSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(CC)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VPVIEOPNOOSSBI-DEOSSOPVSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(CC)C1=O chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +MSDJPUKVLPQJDH-QFIPXVFZSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(CCCC)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OCFYPZJYNVDLOF-DEOSSOPVSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(CCCC)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CJLNFNYGKODEAS-SANMLTNESA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(CCCC)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XQOAQXQGNGLSFE-NRFANRHFSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(C2CCCCC2)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KMOBCCUGAVPOOD-QHCPKHFHSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(C2CCCCC2)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FOWBCTZSPHFLEU-VWLOTQADSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(C2CCCCC2)C1=O chembl_34 5.0 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +YOONGTBJOPNFOO-MHZLTWQESA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(C2CCCCC2)C1=O chembl_34 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +WCCWIVACMAXXNS-JRXUVTBESA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OGSVOWIRCCQCDI-GNTIOCCTSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UDNIGIHFSBAWID-HMCCFZBCSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZQWSSPIDOLPOES-QHCPKHFHSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2ccc(OC)cc2)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RPUUIAPADSEEMM-VWLOTQADSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2ccc(OC)cc2)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JKPCXKUZRBPALF-MHZLTWQESA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2ccc(OC)cc2)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WIXYCKYRVWJOGS-NRFANRHFSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2cccc(Cl)c2)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RTPPEBDBHQBCCX-QHCPKHFHSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2cccc(Cl)c2)C1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GKKLNWYLTHAMFQ-VWLOTQADSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2cccc(Cl)c2)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YQFFSQGCNJFRSQ-MHZLTWQESA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2cccc(Cl)c2)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CURCJODKWLSCAK-FQEVSTJZSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(CC)C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +UWGTWPNAWMDWHM-AVLMIZONSA-N CO[C@@H](/C=C/C=C(\C)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@](C)(C(=O)[C@H](O)CO)[C@@H]12)[C@@H](C)O chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +WBFKHEDOTNJGJF-UHFFFAOYSA-N O=c1ccc2nccc3c4cccc(O)c4n1c23 chembl_34 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PRRFHUSLAANSOP-CXUHLZMHSA-N Cc1cccc2nc(N/N=C/c3ccc(O)cc3)sc12 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +VNWFECRUWJIXPL-LICLKQGHSA-N COc1ccc(/C=N/Nc2nc3cccc(C)c3s2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GUZXBHKSCSVRDY-QGMBQPNBSA-N Cc1cccc2nc(N/N=C/c3ccc(F)cc3F)sc12 chembl_34 5.0 5.0 5.0 [] [] [] fungi +SKRVLEOIDJDWEM-QGMBQPNBSA-N Cc1cccc2nc(N/N=C/c3ccc(Br)cc3Br)sc12 chembl_34 5.0 5.0 5.0 [] [] [] fungi +XEEFBJPWOAHHFH-LZYBPNLTSA-N Cc1cccc2nc(N/N=C/c3ccc(O)cc3O)sc12 chembl_34 5.0 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GGMJRQSXEWRPQH-VCHYOVAHSA-N COc1ccc(/C=N/Nc2nc3cccc(C)c3s2)c(OC)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +UOCDPCCLBDYYDK-VXLYETTFSA-N COc1cc(/C=N/Nc2nc3cccc(C)c3s2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FZZQUCXHWAZJLT-FRKPEAEDSA-N Cc1cccc2nc(N/N=C/c3cc(O)c(O)c(O)c3)sc12 chembl_34 5.0 5.0 5.0 [] [] [] fungi +NKEYUSMTUFVCDH-RIYZIHGNSA-N Cc1cccc2nc(N/N=C/c3cccs3)sc12 chembl_34 5.0 4.5 5.0 [] [] [] fungi +FZOCALMWHVAYFV-VCHYOVAHSA-N Cc1cccc2nc(N/N=C/c3cc4ccccc4[nH]3)sc12 chembl_34 5.0 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DXYPFEKNUPFJDD-QGMBQPNBSA-N Cc1cccc2nc(N/N=C/c3ccc(Cl)cc3Cl)sc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XUEXZVDGRVPNRO-LZYBPNLTSA-N Cc1cccc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc12 chembl_34 5.0 fungi +NIHVNVSGIADURX-QZNDUUOJSA-N CCO[C@H]1CN(c2nnc(C(C)O)s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +RFKLYBAHWNXIDR-MNOVXSKESA-N CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc(C(C)(C)O)s3)C[C@@H]2OC)nc1Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BZNUKBQOIMOEEY-IEBDPFPHSA-N CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc([C@@H](C)O)s3)C[C@@H]2OC)nc1Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BZNUKBQOIMOEEY-GDPRMGEGSA-N CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc([C@H](C)O)s3)C[C@@H]2OC)nc1Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ACEJEPIWZUMSAH-VWYCJHECSA-N CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc([C@@H](O)CO)s3)C[C@@H]2OC)nc1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QGTCGVQKLGSUJQ-RLFDGXBXSA-N CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc([C@@](C)(O)CO)s3)C[C@@H]2OC)nc1Cl chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +ZUYPYCQDQDEIQI-ZACIKEBZSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DNRFBUCEDFPDKR-YSMVSNOCSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YUXWSRJNOAEBAR-OACUPENRSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ATLUGTUWDPCVOX-FRBIWWBDSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GRPHIZSXVCUCBB-FWGXFGKOSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FGVJWPDZILPXHM-GIRFFAMZSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OUMOBARGGWAPHW-FWPDHIHMSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SSQHGPQLBKTEDX-VZWVMAIRSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ICVZMOGBTWZOQW-AUSGJWLPSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CFSPQJFOMAYGSM-AMRMXXNISA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KQJTVLNVTGWQHS-BTJBVJRPSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LMBFAGIMSUYTBN-IIRRRCHSSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WOWNPWRGRCJIDI-WVGPPTJASA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AKRQCICPLHKNOG-NTORIKRNSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KOXNMWZCXQIOLM-NTUCGONJSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XTTRLKRFQSYBHO-BENHFWNSSA-N CCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GXHBDBTVFPUSMB-PRFZSANTSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RZRXTUAGYWCCDR-PRFZSANTSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SCJBHHHNVGBNKI-CBXYCCMVSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UVSXXFBEAJISCP-IBGZPJMESA-N Cc1cn([C@H]2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XOTWWJDXLBQJLM-UHFFFAOYSA-N Cc1cn(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MBOYZQAZPCNKEJ-UHFFFAOYSA-N Cc1cn(C2CCN(Cc3ccc4ccccc4n3)CC2)c(=O)[nH]c1=O chembl_34 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FMTFVODWAVTHAE-UHFFFAOYSA-N Cc1cn(C2CCN(Cc3cc(Oc4ccccc4)c4ccccc4n3)CC2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DAZGAHYHWTYXTL-UHFFFAOYSA-N Cc1cn(C2CCN(Cc3cc(Oc4cccc(Cl)c4)c4ccccc4n3)CC2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VTDBXCXMQFTHQL-HFQJRSKGSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cn(Cc3ccccc3)cn2)C(N)=O)cc1 chembl_34 5.0 5.0 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UWFOETPVFMQMBH-FRSZGPKRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](Cc1c2ccccc2cc2ccccc12)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +SCXDHIJUCPICET-OWPVROLDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CLZOIJUETUGCMZ-WBWJPUGNSA-N NCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O)c1ccccc1 chembl_34 5.0 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GVNLXANNJSDWEF-LACLICBHSA-N NCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HXYCMIBGFRVKMU-YPZVFKIESA-N NCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WXZHVVIEZXYIKE-GPWJVZJXSA-N NCCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UFQZFOHNFPPYPN-NVARBENGSA-N CC(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WLXISQGTZCRWSF-ZPMQZEJSSA-N CC[C@H](C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 5.0 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WLXISQGTZCRWSF-JINJMKNVSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MZEHOZPCGXQAOV-APUKQPCUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 5.5 [] [] ['Amino acids and Peptides'] fungi +RSQJTUXVARAUPH-CBDSZOPFSA-N CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +IXCOBWFFPGPRRE-QMTVWIOUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +PSBWLQAMUDJQAI-NAPNSQAUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HRCFMRCCYLAKLA-IRXVAEKJSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cn(Cc3ccccc3)cn2)C(N)=O)cc1 chembl_34 5.0 5.0 5.5 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VTDBXCXMQFTHQL-LEAMUPADSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cn(Cc3ccccc3)cn2)C(N)=O)cc1 chembl_34 5.0 5.0 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PSMHILKYXWMGNE-BVXKECJRSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(N)=O)cc1 chembl_34 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KEJSRMAVTPEDFR-KBURMWLVSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)NC(CCN)C(N)=O)cc1 chembl_34 5.5 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] fungi +UJMAXHQYHKSGHI-XQQCXCKJSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]cn2)C(N)=O)cc1 chembl_34 5.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VHYJHYNALQPVJS-XQQCXCKJSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCCN)C(N)=O)cc1 chembl_34 5.0 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +YQIZVJIAELKKHL-CGWZDWLGSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)cc1 chembl_34 5.0 5.0 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +PSMHILKYXWMGNE-CGWZDWLGSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(N)=O)cc1 chembl_34 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WUWKQWZOZLJVQC-APUKQPCUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WUWKQWZOZLJVQC-WXFGQOPNSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FYECYQWSKSMKLK-MBFNPMGRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FYECYQWSKSMKLK-UAWUKYETSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UHRCHQZJJVNRTQ-SETQFGBHSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UHRCHQZJJVNRTQ-CKJVFIHJSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JWXLUMLCKHGEJW-SLRRAMFKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CQMZZSLLFQRHOH-SETQFGBHSA-N CCCC[C@H](NC(=O)[C@@H](N)CCCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O)[C@@H](C)CC chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +RSQJTUXVARAUPH-IVXKPYGTSA-N CC(C)C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 5.0 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +UFQZFOHNFPPYPN-HBNXBNCXSA-N CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(N)=O chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +SJDKSROIFQTDTL-DCBSSJOOSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(N)CCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cn(Cc3ccccc3)cn2)C(N)=O)cc1 chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +DQQCNBJLNMNNDE-MHPNVWFHSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2ccc(N)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cn(Cc3ccccc3)cn2)C(N)=O)cc1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UJMAXHQYHKSGHI-FOKUGFKQSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(N)=O)cc1 chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +TYBCMTZLOVKJDU-IVXKPYGTSA-N Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(N)cc2)C(N)=O)cc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +DYIFUFLZCYVGTJ-UHFFFAOYSA-N Cc1nc(-c2ccccc2)oc1-c1csc(Cc2cccc(Cl)c2)n1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SFPDJFGQRGBNAH-UHFFFAOYSA-N Cc1nc(-c2ccccc2)oc1-c1csc(Cc2ccc(Cl)cc2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PCKPJWRGZJUWIQ-XRJVTAMDSA-N CCOC(=O)[C@]1(C#N)[C@@H](c2c(F)cccc2Cl)CN(C)[C@@]12C(=O)Nc1c(C)cc(C)cc12 chembl_34 5.0 6.0 4.5 gram-negative +BTXVZYFCNPZPKK-YGOYIFOWSA-N CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)CN(C)[C@@]12C(=O)Nc1c(C)cc(C)cc12 chembl_34 4.0 6.0 4.0 gram-negative +SMHBLVRSZLWLOJ-YDFBLROQSA-N CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)c(Cl)c2)CN(C)[C@@]12C(=O)Nc1ccc(Cl)cc12 chembl_34 4.0 gram-negative +DDJMNCNTOPYAEO-CQLNOVPUSA-N CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)c(Cl)c2)CN(C)[C@@]12C(=O)Nc1c(C)cc(C)cc12 chembl_34 5.0 4.0 gram-negative +HPSOFUOIBXBRRU-YNJKOYDBSA-N CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)CN(C)[C@@]12C(=O)Nc1c(C)cc(C)cc12 chembl_34 5.0 4.0 gram-negative +GADUYJVZCCLEHP-GBSMKCJWSA-N CCOC(=O)[C@]1(C#N)[C@@H](c2c(F)cccc2Cl)CN(C)[C@@]12C(=O)Nc1ccc(Cl)cc12 chembl_34 5.0 4.0 gram-negative +ZCSQZGAEGWHMIX-GBSMKCJWSA-N CCOC(=O)[C@]1(C#N)[C@@H](c2c(F)cccc2Cl)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 chembl_34 4.0 4.0 fungi +CLLIUPKUZNALHS-VLIAUNLRSA-N CN1C[C@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@]12C(=O)Nc1ccc(Cl)cc12 chembl_34 5.0 4.0 gram-negative +QBTMNXNSBPTMHM-NNZFOFIXSA-N CCOC(=O)[C@]1(C#N)[C@@H](c2cccs2)C2CSCN2[C@@]12C(=O)Nc1ccccc12 chembl_34 7.0 4.0 gram-negative +BSZXDHZCFZOQNB-AJKSJMCQSA-N CCOC(=O)[C@]1(C#N)[C@@H](c2c(F)cccc2Cl)C2CSCN2[C@@]12C(=O)Nc1ccccc12 chembl_34 7.0 4.0 gram-negative +UNYJEQTYRDMVDT-VLQCZPCNSA-N N#CC1(C#N)[C@@H](c2ccc(Cl)c(Cl)c2)C2CSCN2[C@@]12C(=O)Nc1ccccc12 chembl_34 8.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +FRXMNKLPHDACNT-VLQCZPCNSA-N N#CC1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)C2CSCN2[C@@]12C(=O)Nc1ccccc12 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +HHNYNQPNDNBATH-UHFFFAOYSA-N O=S(=O)(NCB(O)O)c1ccc(-c2nnn[nH]2)nc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QVLUSGLOVSXNKF-UHFFFAOYSA-N COc1cc(O)c2c(C)c(-c3ccccc3)c(=O)[nH]c2c1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NJKVKXYNBRPYNO-UHFFFAOYSA-N O=C(NC(C(=O)O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IASJPJJIRUPGQA-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(NC(=O)C(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 chembl_34 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BABMBRKFGBODNX-HGZMWJMZSA-N O=C(/C=C/c1ccccc1)O[C@H]1CCC(=O)c2ccccc21 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +IVMJRWXDWPCKHS-UHFFFAOYSA-N CCCCCCCCCCCCN1CCNCC1 chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +JSLGTGABAFGQEF-UHFFFAOYSA-N CCCCCCCCCCCCCCN1CCNCC1 chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +TXGDWLMQMVDNRD-UHFFFAOYSA-N CCCCCCCCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XTNNJPIUDXMCCW-UHFFFAOYSA-N CCCCCCCCCCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +BSGATARPGOFGEJ-UHFFFAOYSA-N CCCCCCCCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)CC1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +VOJVXILAQZAFDM-UHFFFAOYSA-N CCCCCCCCCCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)CC1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +VZCWOXWHAMGSPL-UHFFFAOYSA-N O=C(O)c1ccc(-c2ccc3ccccc3c2)cc1CS chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZOIAQRCYEFSLEL-UHFFFAOYSA-N CCc1ccc(-c2ccc(C(=O)O)c(CS)c2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BPPKBWVZXVAHID-UHFFFAOYSA-N CCOc1cccc(-c2ccc(C(=O)O)c(CS)c2)c1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DIFWJHFKTGXPRM-UHFFFAOYSA-N O=C(O)c1ccc(-c2ccco2)cc1CS chembl_34 4.0 [] [] [] gram-negative +NYOSCRIXGIEGIU-UHFFFAOYSA-N O=C(O)c1ccc(-c2ccsc2)cc1CS chembl_34 5.0 [] [] [] gram-negative +AVTDRLPAAAQEST-UHFFFAOYSA-N O=C(O)c1ccc(Br)cc1CS chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +OJGNJYVRHUYKQS-UHFFFAOYSA-N O=C(O)c1ccc(-c2ccccc2)cc1CS chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WNKDNYAYOCWMPW-AWEZNQCLSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(F)cc2s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NPYGXHJBDOCAQO-ZDUSSCGKSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(F)cc2s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CDMRGWGVEOWKPB-HNNXBMFYSA-N COc1ccc2nc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OCC(C)C)sc2c1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +ZYRBDVDEDGVBJF-AWEZNQCLSA-N COc1ccc2nc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OC(C)C)sc2c1 chembl_34 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ATFAURDIYKLZDE-AWEZNQCLSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(Cl)cc2s1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +FAGZXLHYWINXJS-ZDUSSCGKSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(Cl)cc2s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IOIMRNJOTZHOSD-ZDUSSCGKSA-N CCCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(Cl)cc2s1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MAIIKKVCEZGBID-LBPRGKRZSA-N CCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(Cl)cc2s1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +NSCWGOSRGQMSKT-NSHDSACASA-N COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(Cl)cc2s1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +JNDFNXOHFQNSCY-HNNXBMFYSA-N Cc1ccc2nc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OCC(C)C)sc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XNKUMVGMQCHKHI-AWEZNQCLSA-N Cc1ccc2nc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OC(C)C)sc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OUPMKCIUYVYLMJ-AWEZNQCLSA-N CCCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(C)cc2s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BOVDYXCCTZLVDM-CQSZACIVSA-N CC(C)COC(=O)[C@@H](Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +UMUHLZVQIXTCNC-CYBMUJFWSA-N CC(C)OC(=O)[C@@H](Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YCVSCGDLMJAJFN-AWEZNQCLSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(C(F)(F)F)cc2s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NTBVBHQAYNIUGI-ZDUSSCGKSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(C(F)(F)F)cc2s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BOVDYXCCTZLVDM-AWEZNQCLSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +UMUHLZVQIXTCNC-ZDUSSCGKSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(Br)cc2s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YTPDHYVCOLZRSB-ZDUSSCGKSA-N CCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(C)cc2s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YGVFMVQZCGNHFR-LBPRGKRZSA-N COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(C)cc2s1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +GIKOIMSPMYSKQT-NSHDSACASA-N COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccccc2s1 chembl_34 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +YORLBUBDEBCYSN-OEAKJJBVSA-N CCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34, spark 5.75 5.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +XFLPHFRVXZHTDQ-KXUCPTDWSA-N CC(C)CC[C@H](O)[C@@H]1C(=O)OC[C@H]1CO chembl_34 4.0 4.0 [] [] ['Polyketides'] gram-positive +XWFDCFJODXLSEJ-UHFFFAOYSA-N CC1=C2C(O)C(C(C)CO)CCC2(C)C=CC1=O chembl_34 4.0 4.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +UWXMSPOCWWKTLF-BIHLFORDSA-N COc1ccc(N2C(=O)[C@H]3[C@H](ON4[C@@H]3C(=O)N(C)[C@@]43C[C@H](C)CC[C@H]3C(C)C)C2=O)cc1 chembl_34 2.0 2.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ATISMYHVHKSWHC-IRDITKTGSA-N Cc1ccc(N2C(=O)[C@H]3[C@H](ON4[C@@H]3C(=O)N(C)[C@@]43C[C@H](C)CC[C@H]3C(C)C)C2=O)c(C)c1 chembl_34 3.0 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CSZHCBAEEWWDDZ-SDCQBVLXSA-N CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O chembl_34, spark 5.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DCWLVQGVKGOSRS-BSIKMTNPSA-N CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34, spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ICRPFNAYMHOFGW-MFKMUULPSA-N CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)cc1 chembl_34, spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +RPLUUFFOIAAVQY-MFKMUULPSA-N CCCCc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)cc1 chembl_34, spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BUPYKKSBGNHXMV-SKDRFNHKSA-N C[C@@H](N)[C@H](NC(=O)c1ccc(OC(C)(C)C)cc1)C(=O)NO chembl_34, spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WBQHKEFBJBKFIC-MFKMUULPSA-N C[C@@H](N)[C@H](NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)NO chembl_34, spark 4.75 [] [] [] gram-negative +WFBJBABMTZIIDW-KKOKHZNYSA-N C[C@@H](N)[C@H](NC(=O)[C@H]1CC[C@H](C(C)(C)C)CC1)C(=O)NO chembl_34, spark 4.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +CFPMWMFSIQRVQD-ZHRRBRCNSA-N CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)Nc3cccnc3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VWQKJQDCQUTWKN-MWTRTKDXSA-N CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)NCC(=O)N3CCNC(=O)C3)cc2)cc1 chembl_34, spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XWTHVDBSSHACHH-YJYMSZOUSA-N CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)NCC(=O)O)cc2)cc1 chembl_34, spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WLMFPXUSQPGDOC-PXAZEXFGSA-N CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)cc2)cc1 chembl_34, spark 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NYKQLCZZBRPHLF-HXOBKFHXSA-N C[C@@H](NCC(=O)N1CCNC(=O)C1)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO chembl_34, spark 5.0 gram-negative +HQCQZXVPGLSSFA-DYVFJYSZSA-N C[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO chembl_34, spark 5.0 6.5 gram-negative +JPCUWLVKAJJSLN-ZDUSSCGKSA-N CC#CCOc1ccc(C(=O)N[C@@H](C(=O)NO)C(C)(C)N)cc1 chembl_34, spark 4.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +JPCUWLVKAJJSLN-CYBMUJFWSA-N CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc1 chembl_34, spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ICRPFNAYMHOFGW-GWCFXTLKSA-N CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@H](C)N)cc1 chembl_34, spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +PSHHTTQQTBVDML-CABCVRRESA-N CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@H](N)C2CC2)cc1 chembl_34, spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +MJTFDABOWROVQG-CABCVRRESA-N CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@H](N)C(C)C)cc1 chembl_34, spark 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +GGBCAIKKJZYVLI-NWDGAFQWSA-N CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](N)C(F)(F)F)cc1 chembl_34, spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +JPCUWLVKAJJSLN-UHFFFAOYSA-N CC#CCOc1ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc1 chembl_34, spark 6.75 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZYICTQWIBBNOON-UHFFFAOYSA-N COc1c(OCC(O)CNC(=N)N)cc2oc3cc(OCC(O)CNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 6.0 5.0 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +OHQMFQLPYMSQPZ-UHFFFAOYSA-N CCCCN(CCCC)CC(O)COc1cc2oc3cc(OCC(O)CN(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IQSKPFVDZCNMAL-UHFFFAOYSA-N COc1c(OCC(O)CN(C)C)cc2oc3cc(OCC(O)CN(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +WBOFRPCWJLLJAF-UHFFFAOYSA-N CCN(CC)CC(O)COc1cc2oc3cc(OCC(O)CN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 6.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OQEHSHLMNAPCEQ-UHFFFAOYSA-N CCCN(CCC)CC(O)COc1cc2oc3cc(OCC(O)CN(CCC)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HIGJSIWHYOQVDX-UHFFFAOYSA-N CCCCCCN(CCCCCC)CC(O)COc1cc2oc3cc(OCC(O)CN(CCCCCC)CCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 [] [] [] fungi +BJYVXTZILSKNDP-UHFFFAOYSA-N CCCCN(C)CC(O)COc1cc2oc3cc(OCC(O)CN(C)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BPSBZTGFMLTAST-UHFFFAOYSA-N COc1c(OCC(O)CN(C)Cc2ccccc2)cc2oc3cc(OCC(O)CN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WGPYVPWVJYQTFO-UHFFFAOYSA-N CCCNCC(O)COc1cc2oc3cc(OCC(O)CNCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +KACPPBQZHJLFQZ-UHFFFAOYSA-N CCCCCCNCC(O)COc1cc2oc3cc(OCC(O)CNCCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LYSGVPHRYDQDCJ-UHFFFAOYSA-N COc1c(OCC(O)CNCc2ccc(F)cc2)cc2oc3cc(OCC(O)CNCc4ccc(F)cc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +QRPSIFDFRNQUAM-UHFFFAOYSA-N COc1c(OCC(O)CNC2CCCCCCC2)cc2oc3cc(OCC(O)CNC4CCCCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] [] fungi +NDPFGWKVCGLOPC-UHFFFAOYSA-N COc1c(OCC(O)CNC(CO)(CO)CO)cc2oc3cc(OCC(O)CNC(CO)(CO)CO)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IWGLSJSAWCTFQS-UHFFFAOYSA-N COc1c(OCC(O)CN2CCCC2)cc2oc3cc(OCC(O)CN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZNEMPMRHVDFJNF-UHFFFAOYSA-N COc1c(OCC(O)CN2CCCCC2)cc2oc3cc(OCC(O)CN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KVNXLFOKELWDEW-UHFFFAOYSA-N COc1c(OCC(O)CN2CCNCC2)cc2oc3cc(OCC(O)CN4CCNCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] ['Alkaloids'] fungi +BFTJLYXXCOEQDG-UHFFFAOYSA-N COc1c(OCC(O)CN2CCOCC2)cc2oc3cc(OCC(O)CN4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CAEYHMPTAZYXCW-UHFFFAOYSA-N COc1c(OCC(O)Cn2ccnc2)cc2oc3cc(OCC(O)Cn4ccnc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +JYPOXJCPFCGSAM-UHFFFAOYSA-N COc1c(OCC(O)CN)cc2oc3cc(OCC(O)CN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +JNVBHOPHPSSBHR-UHFFFAOYSA-N COc1c(OCC(O)CNCCN)cc2oc3cc(OCC(O)CNCCN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +YKVFXUGUHBPVPV-UHFFFAOYSA-N COc1c(OCC(O)CNCCNCCN)cc2oc3cc(OCC(O)CNCCNCCN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FGMACMVMWWOMOL-UHFFFAOYSA-N COc1c(OCC(O)CNCCNCCNCCN)cc2oc3cc(OCC(O)CNCCNCCNCCN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +JCZUCMPXZQOTBM-UHFFFAOYSA-M COc1c(OCC(O)C[N+](C)(C)C)cc2oc3cc(OCC(O)C[N+](C)(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C.[I-].[I-] chembl_34 5.0 fungi +UTYXEPQFFCXZTH-UHFFFAOYSA-M CC[N+](C)(CC)CC(O)COc1cc2oc3cc(OCC(O)C[N+](C)(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.[I-].[I-] chembl_34 5.0 fungi +VJCUHASUZRQPMX-UHFFFAOYSA-M CCCC[N+](C)(CCCC)CC(O)COc1cc2oc3cc(OCC(O)C[N+](C)(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C.[I-].[I-] chembl_34 5.0 fungi +NWJAIUCUQRJXNI-UHFFFAOYSA-N COc1c(OCC(O)CNCCNC(=N)N)cc2oc3cc(OCC(O)CNC(=N)N)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +CWSPRVJPZIWMRN-BBACVFHCSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +VETOBWPFYDUOPP-FFKZLMLRSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NCc3cn(CCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +JEKGQHLDHFYMOC-IRDPLUALSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NCc3cn(CC(O)CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +OJVFCRBBGZPLQX-HEGCDMIBSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NCc3cn(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CVABVLUORAHJOH-HTWHDJINSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NCc3cn(CCCCCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +JOPYJMMLJRGPCI-HEGCDMIBSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NCc3cn(Cc4cccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)c4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +OUGXQNTVGARROX-GFJKODRZSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)CCc3cn(CC(O)CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.5 5.5 [] [] ['Alkaloids'] gram-negative +BSPQPDFTIXMHRF-FHXPHDPCSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)CCc3cn(CCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +FDRVWXBQFUVHRU-CHQCSMEXSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)CCc3cn(CCOCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +GVWJESWIYDSPMB-UHZYZNJBSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)CCc3cn(Cc4cccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)c4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +WVTDTCMHXYEUJW-UHZYZNJBSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)CCc3cn(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +MYENMPCBZOWLRJ-RCHLUYSYSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)CCCc3cn(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +HFDMLHFGFMKBJQ-IJNPOWATSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NC(=O)CCCc3cn(CC(O)CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +RCINTYYAQQHMJJ-JLRLMILHSA-N CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCN)[C@]5(CCC[C@@H](C)O5)NC(=N2)N34)O1 chembl_34 6.0 ['Pentacyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +GIPBPFVEUJWEPI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2ccc(F)cc2F)o1 chembl_34 5.0 5.0 5.0 gram-positive +WAESIYSOJKIFGH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2ccc(F)cc2)o1 chembl_34 4.0 5.0 5.0 gram-negative +USJGMNMAPRFUOK-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2cccc(F)c2)o1 chembl_34 5.0 5.0 gram-negative +WNYQWPKYYHVKKJ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2ccccc2F)o1 chembl_34 5.0 5.0 5.0 gram-positive +WZYVBNDFKZEVAI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2ccccc2)o1 chembl_34 5.0 5.0 6.0 acid-fast +OPPACFFXVAFKJF-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2Br)o1 chembl_34 5.0 5.0 6.0 acid-fast +GKJQBJIRGWMITA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2ccc(C(F)(F)F)cc2C(F)(F)F)o1 chembl_34 5.0 3.0 5.0 gram-positive +XXYIVFKJTPVXNT-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2ccc(C(F)(F)F)cc2)o1 chembl_34 3.0 5.0 acid-fast +UVXXUEZLCZTRKV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2cccc(C(F)(F)F)c2)o1 chembl_34 4.0 5.0 acid-fast +FYJZGTLRESNOMT-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2ccccc2C(F)(F)F)o1 chembl_34 5.0 5.0 5.0 gram-positive +STPZKAXBJAAKSO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 chembl_34 5.0 acid-fast +MZZXNMNGBGOGIP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2ncncc2-c2cc(F)cc(F)c2)o1 chembl_34 5.0 acid-fast +YGUDSHJNJUBIHP-UHFFFAOYSA-N O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VTDOUDHNTPUDAF-UHFFFAOYSA-N CC(NC(=O)c1cc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] acid-fast +BDJVODHBHWDKRK-UHFFFAOYSA-N O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2[nH]1 chembl_34 6.0 [] [] [] acid-fast +JUEVDVWRVBSBBI-UHFFFAOYSA-N CC1CCC(NC(=O)c2cc3ccccc3[nH]2)CC1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MQTHOZNILWACPR-UZMCECQYSA-N C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)c1cc3ccccc3[nH]1)C2(C)C chembl_34 4.0 6.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FOWMNNSUMIYLDC-UHFFFAOYSA-N Cc1cc(C)c2cc(C(=O)NC(C)C34CC5CC(CC(C5)C3)C4)[nH]c2c1 chembl_34 5.0 [] [] [] acid-fast +YTDHMGDEWFURLB-UHFFFAOYSA-N Cc1cc(C)c2cc(C(=O)NC3CCCCCCC3)[nH]c2c1 chembl_34 7.5 [] [] ['Alkaloids'] acid-fast +HVSCDVSEALONKG-UHFFFAOYSA-N Cc1cc(C)c2cc(C(=O)NC3CCCCC3)[nH]c2c1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WRCRXEMFFLDVFF-UHFFFAOYSA-N Cc1cc(C)c2cc(C(=O)NC3CCCC3)[nH]c2c1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MQOUFQZNTIOYMJ-YALNPMBYSA-N Cc1cc(C)c2cc(C(=O)N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)[nH]c2c1 chembl_34 7.0 [] [] ['Terpenoids'] acid-fast +DTNXKAUQIWCNNN-UHFFFAOYSA-N O=C(NC1C2CC3CC(C2)CC1C3)c1cc2ccccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AHMSZIDWUBLFPU-UHFFFAOYSA-N O=C(NC1CCCCCCC1)c1cc2ccccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RTIIGYQMMQMRIW-UHFFFAOYSA-N CCCCCCCNC(=O)c1cc2c(C)cc(C)cc2[nH]1 chembl_34 4.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KFTLLAOYQCIIDC-UHFFFAOYSA-N CCC12CC3CC(C1)CC(NC(=O)c1cc4ccccc4[nH]1)(C3)C2 chembl_34 6.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OJCKXJYUTQWDAE-UHFFFAOYSA-N Cc1cc(C)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)[nH]c2c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +OMIPJMGCSHXETQ-UHFFFAOYSA-N CCC12CC3CC(C1)CC(NC(=O)c1cc4c(C)cc(C)cc4[nH]1)(C3)C2 chembl_34 7.0 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WFMZZPZNPYSECI-UHFFFAOYSA-N Cc1cc(C)c2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)[nH]c2c1 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +LTVQSXCKQLSNNT-UHFFFAOYSA-N Cc1cc(C)c2cc(C(=O)NC3C4CC5CC(C4)CC3C5)[nH]c2c1 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +ANRDRZQBFPDAJD-UHFFFAOYSA-N Cc1cc(C)c2cc(C(=O)NC3CCCCCC3)[nH]c2c1 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +SBHJADRTYYXFFS-YEORSEQZSA-N Cc1cc(C)c2cc(C(=O)N[C@H]3CC[C@H](C)CC3)[nH]c2c1 chembl_34 7.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SBHJADRTYYXFFS-UHFFFAOYSA-N Cc1cc(C)c2cc(C(=O)NC3CCC(C)CC3)[nH]c2c1 chembl_34 6.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CSNNMOMGBOYUHW-UHFFFAOYSA-N CCCCCCCCNC(=O)c1cc2c(C)cc(C)cc2[nH]1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HELSFBTVWQLANN-UHFFFAOYSA-N CC(C)n1c(-c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O chembl_34 5.0 6.0 gram-negative +UAPFLTHBNJOTFH-UHFFFAOYSA-N O=c1[nH]c(-c2ccc([N+](=O)[O-])o2)nc2ccccc12 chembl_34 5.0 6.0 gram-negative +IVKNTZBASPXALF-UHFFFAOYSA-M Cn1cc[n+](C(Cn2cnc3ccc(Cl)cc3c2=O)c2cc3cc(Br)ccc3o2)c1.[Cl-] chembl_34 5.0 4.0 gram-positive +JYGNOVCFWNDOBP-UHFFFAOYSA-N O=c1[nH]c(-c2cn3ccsc3n2)nc2ccccc12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FWSIETRMMGFHPM-UHFFFAOYSA-N CC(C)n1c(-c2ccco2)nc2ccccc2c1=O chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HPWKJCYPLUIYGS-UHFFFAOYSA-N O=C(c1cc2n(n1)CCN(Cc1ccc(Cl)c(Cl)c1)C2=O)N1CCCCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VHMKYQYQSNFDNU-UHFFFAOYSA-N Cc1cccc(CN2CCn3nc(C(=O)N4CCCCC4)cc3C2=O)c1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +UDIXALXSLALCAQ-UHFFFAOYSA-N Cc1ccc(CN2CCn3nc(C(=O)N4CCCCC4)cc3C2=O)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +PVQWVSISZPQWKK-UHFFFAOYSA-N CC(C)(C)c1ccc(CN2CCn3nc(C(=O)N4CCCCC4)cc3C2=O)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RXYIDVSJTCSDTK-UHFFFAOYSA-N O=C(c1cc2n(n1)CCN(Cc1cccc(-c3ccccc3)c1)C2=O)N1CCCCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +QRZORJXAXJDVSB-UHFFFAOYSA-N O=C(c1cc2n(n1)CCN(Cc1cccc(Cl)c1)C2=O)N1CCCCC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +RRLSVCBTRTVKMW-UHFFFAOYSA-N O=C(c1cc2n(n1)CCN(Cc1ccc(Cl)cc1)C2=O)N1CCCCC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +QUIJNHUBAXPXFS-UHFFFAOYSA-N COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +LETGRCJTEOYDIM-UHFFFAOYSA-N O=C(c1cc2n(c1)CCN(Cc1ccc(Cl)c(Cl)c1)C2=O)N1CCCCC1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +WEAUNJUWIXSQEE-UHFFFAOYSA-N O=C(c1cc2n(n1)CCCN(Cc1ccc(Cl)c(Cl)c1)C2=O)N1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UOVBHNPHLNGUPI-UHFFFAOYSA-N O=C(c1cc2n(n1)C(O)CN(Cc1ccc(Cl)c(Cl)c1)C2=O)N1CCCCC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QDHYBRGJBUGCCE-UHFFFAOYSA-N CC(C)(C)c1ccc(CN2CC(O)n3nc(C(=O)N4CCCCC4)cc3C2=O)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +AEPAFRQANVZXJP-UHFFFAOYSA-N O=C(c1cc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)ccn2n1)N1CCCCC1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KJMBDHXGERGIJE-UHFFFAOYSA-N CC(C)(C)c1ccc(Cn2ccn3nc(C(=O)N4CCCCC4)cc3c2=O)cc1 chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +GEXZNSRIOMUQAP-UHFFFAOYSA-N O=C(c1cn2ccn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2n1)N1CCCCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BFTYXXYZLWZEGV-BPZQULEUSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XILBJBALCLVHMC-HYFKYTBRSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSFOCAXBJQEHMM-RHLRFKRQSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5c(F)cccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NKOZTUDLFMCVOC-WLBNXXAMSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BHEVLZQTBAJBNQ-GKFYPQSFSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cncc(F)c5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WGHVRAUEHLFQNT-HPYLJCMTSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ncccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GDDPWCZEXJNABU-NROMVHIPSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccn5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OUXHDPHMPDVMLS-AUVZLTIHSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccno5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CXKTZIIMLVMOEE-HYUPAJEBSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2n1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PPCGMGHPTLIZSS-AUVZLTIHSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccc(F)s5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VFQSIJUJZTUBJL-DUBXJJAHSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccs5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YIOKYQUOZNKPNR-HFBUMTSQSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JNVYIUHCTIITBJ-AAWLLVPVSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KDTFKIILDVXBLZ-UYYXBMAPSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)cc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WNEPCAHLQQXVIM-YDEDJSSYSA-N COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GQOOUOYLQQECOH-XNJHUCFUSA-N CCCCCCCCCCCC(=O)Nc1nnc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)s1 chembl_34 5.0 5.0 [] [] [] gram-positive +PXZWGYFZAFLKRU-ZKIDJSGLSA-N CCCCCCCCCCCCCC(=O)Nc1nnc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)s1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +NCBUKYVWLOGAPQ-UHFFFAOYSA-N Cc1cc(O)cc(O)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)c(Cl)c1C3(C)C chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NTNBXVJSAMSCRI-ROZCPUIOSA-N CC1=C[C@@H]2[C@@H]([C@@H]3[C@H]1/C=C\C=C\C=C/[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C/C(=O)O[C@H]3c1ccc(O)cc1)C(C)(C)C[C@@]2(C)O chembl_34 7.0 ['Macrolide lactams'] ['Macrolides'] ['Polyketides'] gram-positive +DZWWPVOYLWXVEH-UHFFFAOYSA-N Cc1cc(CO)c(C)c(-c2ccc(N3CCC(CC(=O)O)CC3)nc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YPKLBRAAVWIQOP-UHFFFAOYSA-N N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccc(C(=O)NC(=S)Nc3ccccc3)cc2)[nH]c1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KMAFGGGMFUJZDU-UHFFFAOYSA-N N#Cc1c(-c2ccccc2Cl)nc(SCc2ccc(C(=O)NC(=S)Nc3ccccc3)cc2)[nH]c1=O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IYOORDBYNJHEDK-UHFFFAOYSA-N N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccc(C(=O)NC(=S)Nc3c(Cl)cccc3Cl)cc2)[nH]c1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JYMLUQBNMJXPRN-UHFFFAOYSA-N N#Cc1c(-c2ccccc2Cl)nc(SCc2ccc(C(=O)NC(=S)Nc3c(Cl)cccc3Cl)cc2)[nH]c1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XVAILBRGGOPTSE-UHFFFAOYSA-N N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc(C(=O)NC(=S)Nc3c(Cl)cccc3Cl)cc2)[nH]c1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IEPRKOWCMINIHF-UHFFFAOYSA-N N#Cc1c(-c2ccc(Cl)cc2Cl)nc(SCc2ccc(C(=O)NC(=S)Nc3c(Cl)cccc3Cl)cc2)[nH]c1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GJIFRHBJLOXXNJ-UHFFFAOYSA-N N#Cc1c(-c2c(Cl)cccc2Cl)nc(SCc2ccc(C(=O)NC(=S)Nc3c(Cl)cccc3Cl)cc2)[nH]c1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JVBYKYMXDQKSTA-UHFFFAOYSA-N N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccc(CSc3nc(-c4ccc(-c5ccccc5)cc4)c(C#N)c(=O)[nH]3)cc2)[nH]c1=O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GRRNUXAQVGOGFE-SIGCQSELSA-N CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O chembl_34 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +NCADCVCPPWLYND-UHFFFAOYSA-N O=Cc1cccc(Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.0 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LDJFQEBIFXVYDE-UHFFFAOYSA-N COc1cc(C2=NN(C(C)=O)C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)C2)cc(OC)c1OC chembl_34 5.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +IFCQVQGJMINXBU-UHFFFAOYSA-N Clc1nccc2[nH]c(CC3CCCCC3)c(CN3CCOCC3)c12 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +NJZJHBRPSKJDOX-UHFFFAOYSA-N CN1CCN(Cc2c(CC3CCCCC3)[nH]c3ccnc(Cl)c23)CC1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZWLFAACZSJZQT-UHFFFAOYSA-N CCN(Cc1ccccc1)Cc1c(CC2CCCCC2)[nH]c2ccnc(Cl)c12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LYRSTPAFHXIYPV-UHFFFAOYSA-N CN1CCN(Cc2c(-c3ccccc3)[nH]c3ccnc(Cl)c23)CC1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KVAAPKQOZFJCTR-UHFFFAOYSA-N Clc1nccc2[nH]c(CC3CCCCC3)c(CN3CCCC3)c12 chembl_34 4.5 5.0 [] [] ['Alkaloids'] acid-fast +YGIRTIFDUQZVPQ-UHFFFAOYSA-N CN(CCc1ccccc1)Cc1c(CC2CCCCC2)[nH]c2ccnc(Cl)c12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QLHCLNBIXHZTMA-UHFFFAOYSA-N CN(C)C1CCN(Cc2c(CC3CCCCC3)[nH]c3ccnc(Cl)c23)CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JEURCLXAYKYUEU-UHFFFAOYSA-N NC(=O)C1CCCN(Cc2c(CC3CCCCC3)[nH]c3ccnc(Cl)c23)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KNQRJUZZUIRVCZ-UHFFFAOYSA-N NC(=O)C1CCN(Cc2c(CC3CCCCC3)[nH]c3ccnc(Cl)c23)CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] acid-fast +RUYWDFHYMDWBTD-UHFFFAOYSA-N Clc1nccc2[nH]c(CC3CCCCC3)c(CN3Cc4ccccc4C3)c12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JZDHJKUMNBWLDT-UHFFFAOYSA-N Clc1nccc2[nH]c(-c3ccccc3)c(CN3CCC(N4CCCC4)CC3)c12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VIGILJXWLSTPES-UHFFFAOYSA-N CS(=O)(=O)N1CCN(Cc2c(CC3CCCCC3)[nH]c3ccnc(Cl)c23)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GIFGHQFZPXVUOH-JXMROGBWSA-N O=C(/C=C/c1cnc2ccccc2n1)c1ccc(O)cc1 chembl_34 5.0 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UEIXALHZYDDFMP-MDZDMXLPSA-N Nc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1 chembl_34 4.0 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VKJVSNCYKAWUND-MDZDMXLPSA-N O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Br)cc1 chembl_34 4.0 5.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VRKFOVNZHZLSSM-DHZHZOJOSA-N COc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1 chembl_34 4.0 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FDOSHSJLIFRVJR-MDZDMXLPSA-N O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZGQYZJFVOZEIGK-MDZDMXLPSA-N O=C(/C=C/c1cnc2ccccc2n1)c1ccc(F)cc1 chembl_34 4.0 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LJMBCLQZAADZSP-AATRIKPKSA-N O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1 chembl_34 4.0 5.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OYSQHZYIMIJVSV-CMDGGOBGSA-N O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1 chembl_34 5.0 5.0 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +WOGWVVNZVUQWDB-CMDGGOBGSA-N O=C(/C=C/c1cnc2ccccc2n1)c1cccc(Br)c1 chembl_34 5.0 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GPNOZGIVLMXYGY-ZHACJKMWSA-N O=C(/C=C/c1cnc2ccccc2n1)c1ccccc1 chembl_34 4.0 4.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XBEDEAVTMNWXJP-CMDGGOBGSA-N Nc1cccc(C(=O)/C=C/c2cnc3ccccc3n2)c1 chembl_34 4.0 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NYMIQPSEXODJJN-JXMROGBWSA-N O=C(/C=C/c1cnc2ccccc2n1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 5.0 4.0 5.0 gram-negative +VDPXTRLAYDVOHM-CMDGGOBGSA-N O=C(/C=C/c1cnc2ccccc2n1)c1cccc([N+](=O)[O-])c1 chembl_34 4.0 5.0 5.0 5.0 fungi +MPVDXULULIOZMF-VAWYXSNFSA-N O=C(/C=C/c1cnc2ccccc2n1)c1ccc2ccccc2c1 chembl_34 5.0 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OTNKNQCEFQWEST-PDKKKNOISA-N CCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MPJHQDZAWGFYPI-WZICAWFSSA-N CCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +APVOHLZQVDMYCF-WYFIHPBTSA-N CCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.5 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WRBRSZMBGQHTLE-JNVRDQITSA-N CCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ILOPYTRXARWROE-JBSILEFSSA-N CCCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.5 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +CMNIGQZYMPDTDH-PDKKKNOISA-N CCCCCCCCCCCCCCOP(=O)(CCN(CCN)CCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BFFZRGRWYYMLOO-WZICAWFSSA-N CCCCCCCCCCCCCCCOP(=O)(CCN(CCN)CCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +DGOMKWDGJBRQGO-WYFIHPBTSA-N CCCCCCCCCCCCCCCCOP(=O)(CCN(CCN)CCN)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +WYSCSTYZXKNXMT-MVDAHPOASA-N CCCCCCCCCCCCCCOP(=O)(CCN1CCC(N)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +XRGGIPAMWNUGHI-IYRDNARCSA-N CCCCCCCCCCCCCCCOP(=O)(CCN1CCC(N)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BZHQTGCEJISOKK-YCPKZTNDSA-N CCCCCCCCCCCCCCCOP(=O)(CCN1C[C@@H](O)[C@@H](N)C1)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MLWIQHYTBYLIBT-QXOKNATQSA-N CCCCCCCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CETDWAIOVXNSRZ-PHORYTGISA-N CCCCCCCCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.5 5.5 [] [] ['Alkaloids'] gram-positive +VITRHTBFIOTETN-RGUVIJFJSA-N CCCCCCCCCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IXKIDUUVVCTKJZ-DKOJJAJESA-N CCCCCCCCCCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KCZDZYCRLQDVEJ-QXOKNATQSA-N CCCCCCCCCCCCCCCOP(=O)(CCN(CCNC(=N)N)CCNC(=N)N)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 5.5 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-negative +FAJGTXUGUWYIGE-PHORYTGISA-N CCCCCCCCCCCCCCCCOP(=O)(CCN(CCNC(=N)N)CCNC(=N)N)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 5.5 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-negative +BJTWIDMICMLAGT-XSHPOKAGSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RMJZVSDVNBENBV-PPTWMPLBSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GBBOCTPATNBQCM-NJJSHFDMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QBXWAUTYDXKNCQ-YIOVXIOSSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC/N=C(\N(C)C)N2CCOCC2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VHMFTSNTWKXIHH-DQNWETABSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCN=C(N(C)C)N(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PENDTBKIULTWIN-GOLHJVKESA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LQABTPFJOMGKQF-HRZXCTQJSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UTLNIFFSAPYQDL-GOLHJVKESA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LTITZLRPKUQPEF-HRZXCTQJSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NISGSHXZBNCJAZ-MDWYZTRUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IMZLMHQUTMHFTL-ZPEPVOCYSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZXDOYXBLLSOZAJ-MDWYZTRUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 3.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GBIUYNXNMIAQFY-OSBKGONHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IBVLLFFWZKJEPM-BEWHEZFMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UNZHYKOFBCRMGT-PJWMBDRQSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NAVGOCHHSJPDOZ-YFYOILGYSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CN)C(=O)N[C@H](CN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JJVNXFMXXDUJJL-WQXVUBCFSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JSHVMPQKMXQEMP-WQXVUBCFSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]1C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FWZNUVPINPZUKL-GZBIFJRSSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PKKLSXCSLGNDFO-FDQMUCSKSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AKVXADXXAVTXCT-MCDNRNPWSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BGMDRJOQVNEBFR-PPTWMPLBSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KSKXIEINYYFCRG-MQGKDMNISA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IPOAMDRNYHYMJH-QCYVZOQDSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UUJFQXVIWHOBFT-UHFFFAOYSA-N COc1ccc(C2=C3C(=O)ON=C3CC(C)(C)O2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OULFGLIEOQWQQC-UHFFFAOYSA-N CC1(C)CC2=NOC(=O)C2=C(c2ccc(Cl)cc2)O1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ROVOSPGSOPCJKU-UHFFFAOYSA-N CC1(C)CC2=NOC(=O)C2=C(c2cccc3ccccc23)O1 chembl_34 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LCDPCCKMHPAXRT-UHFFFAOYSA-N CC1(C)CC2=NOC(=O)C2=C(c2cccs2)O1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RKNGHOPIJSRQLK-UHFFFAOYSA-N CC1=C2C(=O)ON=C2CC(C)(C)O1 chembl_34 3.0 [] [] [] gram-negative +ZCTLUVLMJKGGEV-UHFFFAOYSA-N CCC1=C2C(=O)ON=C2CC(C)(C)O1 chembl_34 4.0 [] [] ['Polyketides'] gram-negative +VWBBXACYGMCNTO-UHFFFAOYSA-N Cc1ccn2nc(C)c(C(=O)NCc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3)c2c1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CMFYHMDKFRFGEZ-UHFFFAOYSA-N Cc1ccn2nc(C)c(C(=O)NCc3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)c2c1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VZMCSLCYBUEEJJ-UHFFFAOYSA-N Cc1ccn2nc(C)c(C(=O)NCc3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)c2c1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +DZMKSHJWKRDCGI-UHFFFAOYSA-N Cc1ccn2nc(C)c(C(=O)NCc3ccc(OC(F)(F)F)cc3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HQWZJPGEPWSXNB-UHFFFAOYSA-N CCc1nn2ccc(Cl)cc2c1C(=O)NCc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NFWPGAUJPUPSSU-UHFFFAOYSA-N CCc1nn2ccc(Cl)cc2c1C(=O)NCC1CCN(CC23CC4CC(CC(C4)C2)C3)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UXAUKIYMBDQFOS-OQLLNIDSSA-N CCc1nn2ccc(Cl)cc2c1C(=O)NC/C=C(\C)CCC=C(C)C chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +PHLJUDNXUQSGSB-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(C(CC(=O)O)c3c(C)n[nH]c3O)c2c1 chembl_34 5.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MSBCSXOWNZAINE-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1cc(=O)oc2ccc(Cl)cc12 chembl_34 5.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AXSWVJNCZPHRSV-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1cc(=O)oc2cc(C)ccc12 chembl_34 5.5 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DMLHNURHCAFKTM-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1cc(=O)oc2c1ccc1ccccc12 chembl_34 5.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FKIYSIAQMZNSHY-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(C3CC(=O)Oc4[nH]nc(C)c43)c2c1 chembl_34 5.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +DGKRAYUEONXKLY-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1cc(=O)oc2ccc(OC)cc12 chembl_34 6.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PSMIBICBUVHJFV-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1cc(=O)oc2ccc(C)cc12 chembl_34 5.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YBDCARDSBMOARG-UHFFFAOYSA-N Cc1n[nH]c2c1C(c1cc(=O)oc3c1ccc1ccccc13)C(C#N)=C(N)O2 chembl_34 5.0 5.0 gram-positive +CDCYSNFIXIDFRY-UHFFFAOYSA-N Cc1ccc2c(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)cc(=O)oc2c1 chembl_34 5.0 6.0 gram-negative +JDOGURKNKFSZDH-UHFFFAOYSA-N Cc1n[nH]c2c1C(c1cc(=O)oc3ccc(Cl)cc13)C(C#N)=C(N)O2 chembl_34 5.5 5.5 gram-positive +PHIDIFVLLBBHDV-UHFFFAOYSA-N COc1ccc2oc(=O)cc(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)c2c1 chembl_34 5.5 5.5 gram-positive +IHPTZXIYRZMODP-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(C3C(C#N)=C(N)Oc4[nH]nc(C)c43)c2c1 chembl_34 5.0 5.0 gram-positive +JISTTXXBXZMHAA-UHFFFAOYSA-N COc1ccc2oc(=O)cc(C(CC(=O)O)c3c(C)n[nH]c3O)c2c1 chembl_34 6.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UVYJPLFZARNKLA-UHFFFAOYSA-N Cc1n[nH]c(O)c1C(CC(=O)O)c1cc(=O)oc2ccc(Cl)cc12 chembl_34 5.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QWMUGNZFYZGPSJ-UHFFFAOYSA-N Cc1ccc2c(C(CC(=O)O)c3c(C)n[nH]c3O)cc(=O)oc2c1 chembl_34 5.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OKEXTZICNCINOD-UHFFFAOYSA-N Cc1n[nH]c(O)c1C(CC(=O)O)c1cc(=O)oc2c1ccc1ccccc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NPEHWGAYXZXALP-UHFFFAOYSA-N COc1ccc2oc(=O)cc(C3CC(=O)Oc4[nH]nc(C)c43)c2c1 chembl_34 5.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GHCOXPKVUQSFIM-UHFFFAOYSA-N Cc1n[nH]c2c1C(c1cc(=O)oc3ccc(Cl)cc13)CC(=O)O2 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AGTAVLNMMPSFGQ-UHFFFAOYSA-N Cc1ccc2c(C3CC(=O)Oc4[nH]nc(C)c43)cc(=O)oc2c1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QWRSXVLRKSWTEH-UHFFFAOYSA-N Cc1n[nH]c2c1C(c1cc(=O)oc3c1ccc1ccccc13)CC(=O)O2 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AVCZQTMUGJDFRL-JWLWKJFTSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)C=C)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MLPRAEZXXDFEDB-SDEUUZLNSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](OC(=O)C=C)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)C=C)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SWTQSQYQGYOBRF-WNWXAZODSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCc2ccccc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GYTWTLPQJHBAEG-MMGJNDRISA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCCc2ccccc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SVSBLDJOYUAVMD-HWCXPJNJSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNC(C)Cc2ccccc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZETUHCZNAQIGNB-NKNGWGPISA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNC(C)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 gram-positive +YXLUZHFBXFHCGK-WNWXAZODSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCN(C)CCc2ccccc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OBAWJNOVDKQESU-KTPVVASRSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCN(C)CCc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 gram-positive +GHDSHTDCVXOCAP-XGSXBLMISA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNC(C)Cc2ccc(OC)cc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BTNSLIOWKHWPDJ-XNILOGPMSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNC(C)C(=O)Nc2ccccc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XJHVOPKYECXZDN-FTECGSGWSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 gram-positive +IUSREYFSPBFOGJ-VQEQOTJLSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCN2CCN(c3ccc(F)cc3)CC2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XFHUXRDUOALFGJ-CFMJYMHPSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCN2CCN(C(=O)c3ccco3)CC2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GXDDZFCSRYOAHC-GJGGGDFMSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNC(C)C(=O)Nc2ccc3ncccc3c2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LZHSMKCCWZYJKJ-GJGGGDFMSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNC(C)C(=O)Nc2cnc3ccccc3c2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KTILDCUGTIABLZ-RXGBDMFISA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DZCCMEGMPWCBFX-YSSJQQHMSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QGHJQEUYQHDKMX-LCHNVCEESA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)OC)cn4C3CC3)CC2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SMXMGNDHCAWGEB-PLNROHKOSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCN2CCN(c3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)CC2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QHMXLBNKCBYASY-CCWYLXNYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccnc3ccccc23)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BKYYCDKOQZZPEW-XUAFASFNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cccc3ncccc23)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GOQHBEWYTRXFNZ-KEESGKLRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3ncccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QXQNPGPVXUFEFA-JQDHRYDUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3n2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MXCKLNNRNSWTHG-RXGBDMFISA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PVDUFWSYVPKYQI-YSSJQQHMSA-N C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC(=O)CCN2CCN(c3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)CC2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DGYXMIRLVCMRED-CCWYLXNYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SQMAUTKQEUTUBD-UHFFFAOYSA-N COC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KLGADJPDTCIJLO-RVMREVNESA-N CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2[C@@H]3O[C@H]3/C=C/C(=O)[C@@](C)(O)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](OC)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +FTQGGOYDKNHNSS-BPHCHKGMSA-N CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LCBAETZENJVODC-KDQRDKCOSA-N CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/C=C/C(=O)[C@@](C)(O)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC chembl_34 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +FNLXFVTZYOFBPJ-IQATYTEISA-N CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/CCC(=O)[C@@](C)(O)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +IJELZOHTNRSVIA-BLTGTOLBSA-N CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/CCC(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC chembl_34 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SGYMPZGIVAUDTN-QNYVZFFUSA-N CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C/CCC(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC chembl_34 3.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BJQCORCDYPATKL-JTVPIPBQSA-N CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2[C@@H]3O[C@H]3CCC(=O)[C@@](C)(O)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC chembl_34 3.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KPZYYKDXZKFBQU-UHFFFAOYSA-N NC(=O)c1cccc2nc3ccccc3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UEHCMQFOWIRZGQ-UHFFFAOYSA-N COC(=O)c1cccc2nc3ccccc3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DNSUDXZIDIVMGN-UHFFFAOYSA-N O=C(O)c1cccc2nc3cccc(F)c3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DBJATCIMGMWWBF-UHFFFAOYSA-N CS(=O)(=O)NC(=O)c1cccc2nc3cccc(Cl)c3nc12 chembl_34 6.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CJVKKYYMQHUUCK-MDZDMXLPSA-N CC(C)(O)/C=C/c1cccc2nc3cccc(C#N)c3nc12 chembl_34 4.0 gram-positive +QQLKWKMLXBMDOC-UHFFFAOYSA-N CS(=O)(=O)NC(=O)c1cccc2nc3cccc(Br)c3nc12 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XJFRKPMKCQUNHM-MDZDMXLPSA-N CC(C)(O)/C=C/c1cccc2nc3c(C(=O)O)cccc3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YTNILNMDMRXWCE-ZHACJKMWSA-N COC(=O)c1cccc2nc3c(/C=C/C(C)(C)O)cccc3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IBAAXXHGBLEHFK-UHFFFAOYSA-N COC(=O)c1cccc2nc3cccc(C)c3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XWGAGCIOTGYUKM-UHFFFAOYSA-N O=C(O)c1cccc2nc3cccc(Cl)c3nc12 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JPRPEGGFLLPQJB-UHFFFAOYSA-N Cc1cccc2nc3cccc(C(=O)O)c3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NQFQRTKTLNQWLE-UHFFFAOYSA-N O=C(O)c1cccc2nc3cc(Br)ccc3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AFWOEYRAJZIZJP-UHFFFAOYSA-N O=C(O)c1cccc2nc3c(Br)cccc3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UYPZSXVKHNBEBL-UHFFFAOYSA-N CC(C)(O)CCc1cccc2nc3cccc(C(=O)O)c3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OBWLUSREIWTYNK-ZHACJKMWSA-N COC(=O)c1cccc2nc3cccc(/C=C/C(C)(C)O)c3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JUDMGCXLUCJELK-UHFFFAOYSA-N COC(=O)c1cccc2nc3cccc(Br)c3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CAKISMOGCAESFG-UHFFFAOYSA-N O=C(O)c1cccc2nc3cccc(Br)c3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KLFMLKUJSQSQEM-SDCBHFABSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@H](C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)[C@@H](O)C[C@@H]5C)c3nc-2c2c(c1=O)N[C@H]([C@@H]1NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]3CC(=O)CN3C(=O)[C@@H](C(C)C)NC1=O)COC2=O chembl_34 6.0 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VWLIXTRHLNPDGZ-JIAPYOCPSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@H](C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)[C@@H](O)C[C@@H]5C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@@H]2CO)c(N)c1=O chembl_34 6.5 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XATRISMANZEMDH-GIYVJPTOSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@H](C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)[C@@H](O)C[C@@H]5C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@@H]2C)c(N)c1=O chembl_34 8.5 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GFBDGRVUEMCJNL-FSUOYHKDSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)CC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@@H]2C)c(N)c1=O chembl_34 8.5 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ITWSHIDIEVXQRA-BSBLWUGNSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@@H](C)CC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3[C@@H](C)CC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O chembl_34 7.5 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PDIWXPNEMYRKFX-JIAPYOCPSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@H](C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)[C@@H](O)C[C@@H]5C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C)C(=O)O[C@@H]2CCl)c(N)c1=O chembl_34 8.5 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HHHOVQLWSQVAOE-RXQWQQRBSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@H](C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)[C@@H](O)C[C@@H]5C)c3nc-2c(C(=O)OC[C@H](O)[C@@H]2NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]3CC(=O)CN3C(=O)[C@@H](C(C)C)NC2=O)c(N)c1=O chembl_34 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ALFZBUIMXFZLFM-BUNJDHHUSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5[C@H](C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)[C@@H](O)C[C@@H]5C)c3nc-2c(C(=O)OC[C@H](O)[C@@H]2NC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](C(C)C)NC2=O)c(N)c1=O chembl_34 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KSTBTBKEZUQWAO-UHFFFAOYSA-N C=CCOc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 chembl_34 4.0 acid-fast +YBYVSYXYPIOSJZ-UHFFFAOYSA-N C=CCOc1ccc(NC(=O)Nc2ccccc2C)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +TUFWBWUAQLIZIX-UHFFFAOYSA-N CCCCOc1ccc(NC(=O)Nc2ccccc2C)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SCMXQXZCYGHKIM-UHFFFAOYSA-N CC(C)=CCOc1ccc(NC(=O)Nc2ccccc2)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +HKEDLHZGXVFFIL-UHFFFAOYSA-N C=CCOc1cccc(NC(=O)Nc2ccccc2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NNKQMZSLTQLQAC-UHFFFAOYSA-N C=CCOc1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1 chembl_34 4.0 acid-fast +SRUOMMMWYIPAMH-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1 chembl_34 5.0 acid-fast +NJUPSIYFBZGJIN-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccccc2C)c1 chembl_34 5.0 [] [] [] acid-fast +YQDCYQOYIFIFKO-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2cccc(C)c2)c1 chembl_34 4.0 [] [] [] acid-fast +UGMYCYLIQAHHPR-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccc(C)cc2)c1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] acid-fast +RXHNZNUODRWUCH-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccccc2F)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XTKXOXNUJIYVAJ-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2cccc(F)c2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DGQIFRPNDQGOFQ-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccc(F)cc2)c1 chembl_34 4.0 [] [] [] acid-fast +OYCSUFCLUHGTFA-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccccc2Cl)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LIDTVZWSKYLLRO-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DZHNUXSJUOOPAT-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PSRJALSSKBWQHK-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccccc2Br)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SUKCUGWWNZZODO-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2cccc(Br)c2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HERXBKOREYYBAT-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccc(Br)cc2)c1 chembl_34 4.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +LWCCMDACYCSUGD-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VPRSOIVEHRNQLT-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UXIAHRDFLDGJHS-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1 chembl_34 5.0 [] [] [] acid-fast +ANYUXIFTBVUCLJ-UHFFFAOYSA-N CC(C)=CCOc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 chembl_34 4.0 acid-fast +IVGANZJYONJZLN-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 chembl_34 4.0 acid-fast +OSYYGRLZSCYAHB-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2cccc(C#N)c2)c1 chembl_34 5.0 acid-fast +WWTXKJSGLKCZES-UHFFFAOYSA-N CC(C)=CCOc1cccc(NC(=O)Nc2cccc(C(=O)O)c2)c1 chembl_34 5.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +CVOJHOCEDCTVLZ-UHFFFAOYSA-N Cc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1Cl chembl_34 5.0 [] [] [] gram-positive +WSTCNUSMAYTVRP-UHFFFAOYSA-N Cc1cc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)ccc1Br chembl_34 5.0 [] [] [] gram-positive +XYVCVTVKTOGWHT-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccccc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WBNOIHHZEVFXMI-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(F)c(C(F)(F)F)c3)c(-c3ccccc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HPJRFBKMXZHJFX-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Cl)c(C(F)(F)F)c3)c(-c3ccccc3)n2)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QQGGRCJPMOMSHT-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Br)c(C(F)(F)F)c3)c(-c3ccccc3)n2)cc1 chembl_34 4.0 [] [] [] gram-positive +XOWWORUOYKOSQY-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Cl)c(Cl)c3)c(-c3ccccc3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JWJLWSATYSZPOJ-AFUMVMLFSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(F)cc3)c(-c3ccccc3)n2)cc1 chembl_34 5.0 [] [] [] gram-negative +YRJOOGRDUOLOFH-AFUMVMLFSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1 chembl_34 5.0 [] [] [] gram-negative +TUEGGSJXUSAMOY-AFUMVMLFSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Br)cc3)c(-c3ccccc3)n2)cc1 chembl_34 5.0 [] [] [] gram-negative +JPMKFWGOMOITLB-WSONZKGWSA-N O=C(O)c1cccc2nc3c4c(ccc3nc12)[C@@H]1c2nc3c(O)cccc3nc2C[C@@H]4[C@H]1O chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZDOCSNHKLLZWOA-UHFFFAOYSA-N Nc1ccc2nc3n(c(=O)c2c1)-c1ccccc1C3=O chembl_34 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GGZWZZOEBSZAML-UHFFFAOYSA-N O=C1c2ccccc2-n2c1nc1ccc(Cl)cc1c2=O chembl_34 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DSZRZFCUYHAAAE-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XFTWUNOVBCHBJR-ZLUOBGJFSA-N N[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XFTWUNOVBCHBJR-NGJCXOISSA-N N[C@H](CN[C@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XFTWUNOVBCHBJR-SRQIZXRXSA-N N[C@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XFTWUNOVBCHBJR-HCWXCVPCSA-N N[C@@H](CN[C@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WWTLJWOBDLOZTF-ZLUOBGJFSA-N C[C@H](NC[C@H](NC[C@H](N)C(=O)O)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZLUYMZFFDBMZEL-VQVTYTSYSA-N C[C@H](CC(=O)O)NC[C@H](NC[C@H](N)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LREACZFTOQKUCL-ACZMJKKPSA-N C[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DXSNBZHFZRHPAY-BIIVOSGPSA-N N[C@@H](CN[C@@H](CN1CCC[C@@H]1C(=O)O)C(=O)O)C(=O)O chembl_34 3.5 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +COBCPNHCHVCASC-FXQIFTODSA-N COC(=O)C[C@H](NC[C@H](NC[C@H](N)C(=O)O)C(=O)O)C(=O)OC chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BYYAGIFFICPKKG-FXQIFTODSA-N COC(=O)[C@H](CN[C@@H](CC(=O)O)C(=O)O)NC[C@H](N)C(=O)OC chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DXSNBZHFZRHPAY-FXQIFTODSA-N N[C@@H](CN[C@@H](CN1CCC[C@H]1C(=O)O)C(=O)O)C(=O)O chembl_34 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WFABGAOIKONORC-UHFFFAOYSA-N CC(C)(C)c1cc(Cn2cc(C(=O)NCCNC(=N)N)nn2)cc(C(C)(C)C)c1.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NNFXRCHBTNVPEE-UHFFFAOYSA-N CC(C)(C)c1cc(-n2cc(C(=O)NCCN)nn2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +VGKHNHVGBJHQKQ-UHFFFAOYSA-N CC(C)(C)c1cc(COc2ccc(-n3cc(C(=O)NCCN)nn3)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UBIWHSUEHQZMMH-UHFFFAOYSA-N CC(C)(C)c1cc(-n2cc(C(=O)NCCNC(=N)N)nn2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SHRSHHLXVYHPOR-UHFFFAOYSA-N CCCCCCCOc1ccc(-n2cc(C(=O)NCCNC(=N)N)nn2)cc1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BQNDYZXJHKRZLV-UHFFFAOYSA-N CC(C)(C)c1cc(COc2ccc(-n3cc(C(=O)NCCNC(=N)N)nn3)cc2)cc(C(C)(C)C)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HKOGGAHFQSHZSM-PUZWSPMBSA-N C/C(=N\NC(=N)N)c1cn(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +GISHKPVUTJKTNY-RSRKELGKSA-N C/C(=N\NC(=N)N)c1cn(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WYUFAFYERPHDMQ-UNLLECTCSA-N CCCCCCCOc1ccc(-n2cc(/C(C)=N/NC(=N)N)nn2)cc1.O=C(O)C(F)(F)F chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +CIKTXFCVLHUZAD-WDCVSKPTSA-N C/C(=N\NC(=N)N)c1cn(-c2ccc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)nn1.Cl chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +AOYJVUXRUMWBIU-UHFFFAOYSA-N CC(C)(C)c1cc(Cn2cc(C(=O)N3CCNCC3)nn2)cc(C(C)(C)C)c1.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HXYVDFGBVDUJET-UHFFFAOYSA-N CC(C)(C)c1cc(Cn2cc(C(=O)NCCN)nn2)cc(C(C)(C)C)c1.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DSSIFVQCFWLZFR-UHFFFAOYSA-N CC(C)(C)c1cc(Cn2cc(C(=O)N3CCN(C(=N)N)CC3)nn2)cc(C(C)(C)C)c1.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XAUOELBVSYYHGI-UHFFFAOYSA-N CCCCCCCOc1ccc(-n2cc(C(=O)NCCN)nn2)cc1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DTURANKMSHIDDI-GMYASLLUSA-N COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1/C(=O)CNC1=O)[C@H]3C chembl_34 5.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] gram-positive +YDAVVQGHGNWHJN-QOYUFUAZSA-N CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]23O[C@H](C(=O)C[C@]2(C)O[C@H](C)[C@@H]3C(=O)O)[C@@H]1C chembl_34 4.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] gram-positive +NRCRNUTXZBTVOZ-UHFFFAOYSA-N N#Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +IBJDSZQAZHNGHH-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 chembl_34 4.5 acid-fast +XEEXYIUMNCDQJM-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 chembl_34 5.0 acid-fast +WOTWQPDOYGTCPO-UHFFFAOYSA-N COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 chembl_34 4.5 acid-fast +FFVPAZFDWUJIGH-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1 chembl_34 5.0 acid-fast +OAKZFKVKLRCNTP-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1 chembl_34 4.0 acid-fast +VLMJOEJLUGVHCP-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1 chembl_34 4.0 acid-fast +PGBWGKCDCPZLHF-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 chembl_34 4.5 acid-fast +QVYGGTZFIPSSNF-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 chembl_34 4.0 acid-fast +ZDDBWCDZBSWLHV-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 chembl_34 4.5 acid-fast +BFCSQVMVMNEDEY-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 chembl_34 4.5 acid-fast +JCCOKLQZKHCTBR-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 chembl_34 4.0 acid-fast +IOPUZZHFLYIKJJ-XNRPHZJLSA-N CCO[C@@H]1CCC[C@H](CC(=O)NNc2ccccc2)[C@H]1O chembl_34 5.0 [] [] [] gram-negative +NBIDCSCSXMTBEB-UHFFFAOYSA-N CCOCCC(=O)NNc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ADFOLUXMYYCTRR-OKILXGFUSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)ccc1O chembl_34 4.0 4.5 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +ZTEDVCGAVCERBD-RTWAWAEBSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCN3CCCCC3)c(OC)c2)ccc1O chembl_34 4.0 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +LXMQOHYXIHPXCN-HNRBIFIRSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCN3CCCCC3)c(OC)c2)ccc1OCCN1CCCCC1 chembl_34 4.0 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +QGXOLVHKSYUJJV-MSOLQXFVSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3ccccn3)c(OC)c2)ccc1O chembl_34 5.0 4.5 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +TZPGQDYVFDPXGM-SJORKVTESA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3cnccn3)c(OC)c2)ccc1O chembl_34 4.0 4.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +MUSIOWIDNIVLST-CABCVRRESA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(C)=O)c(OC)c2)ccc1O chembl_34 5.0 4.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +QCQRPYOXKRAPRP-WDYNHAJCSA-N CCCCCCCCCCCCCCCC(=O)Oc1ccc(C[C@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)cc1OC chembl_34 4.0 [] [] [] gram-positive +NNYAKQAKXHZMKI-CABCVRRESA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC)c(OC)c2)ccc1O chembl_34 5.0 4.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +CBLPDWSFLKJKPN-WMPKNSHKSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCN3CCOCC3)c(OC)c2)ccc1OCCN1CCOCC1 chembl_34 4.0 5.0 [] [] [] acid-fast +ZVMHOZQAXSWJOF-MOPGFXCFSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1O chembl_34 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +KYZMGIQAXROQGT-MSOLQXFVSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)ccc1O chembl_34 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +ADBWQVPHQHTPEI-MSOLQXFVSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)ccc1O chembl_34 4.5 acid-fast +SJTFSKCJLBFBTG-MSOLQXFVSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)ccc1O chembl_34 4.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +IPRCUSUADUXJGR-SZPZYZBQSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3cccnc3)c(OC)c2)ccc1OC(=O)c1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LUQWTJNVSQUYJD-BGYRXZFFSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3cnccn3)c(OC)c2)ccc1OC(=O)c1cnccn1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +QUPJKFGWIMFJOA-IYBDPMFKSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O chembl_34 4.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +AXRZPTQJTOYRKV-MSOLQXFVSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCN(C)C)c(OC)c2)ccc1O chembl_34 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +BANQJCLASZJQOG-SZPZYZBQSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCN(C)C)c(OC)c2)ccc1OCCN(C)C chembl_34 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +NRGMRBWZSATLHF-WMPKNSHKSA-N CCN(CC)CCOc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCN(CC)CC)c(OC)c2)cc1OC chembl_34 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +JDAMGAXRCVTMAH-UXHICEINSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCN3CCCC3)c(OC)c2)ccc1O chembl_34 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +OFQZVFFHYPHVHD-WMPKNSHKSA-N COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCN3CCCC3)c(OC)c2)ccc1OCCN1CCCC1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +SZYIZCMONXXWNB-UHFFFAOYSA-N CCc1c(-c2ccc(N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CPZPHIRRMKXCJM-UHFFFAOYSA-N CCc1c(-c2ccc(N(C)C)cc2)n(Cc2ccccc2)c(=O)c2c(O)cc(=O)oc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ADMYSKFBZNMRHL-UHFFFAOYSA-N CCc1c(O)c(C(=O)O)c(=O)n(Cc2ccccc2)c1-c1ccc(N(C)C)cc1 chembl_34 6.0 [] [] [] gram-positive +JEDICELMCVGAPA-UHFFFAOYSA-N Cc1c(-c2ccc(N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FAKRYWGNYARTHV-UHFFFAOYSA-N CC(C)c1c(-c2ccc(N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +IHFKUGYQABKJRT-UHFFFAOYSA-N CCc1c(-c2ccc(OC)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HRAKPGLZGSDJAC-UHFFFAOYSA-N CCc1c(-c2ccc(N(C)C)c(F)c2)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +DOQPJGRFMXHNOW-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCCC3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 7.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XLPFEKSOCDBXBN-UHFFFAOYSA-N CCc1c(-c2ccc(N3CC=CC3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GDSOHXZGYHMWFE-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCNCC3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BAWYGPWUNCMAPV-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(N(C)C)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LFWGHQVJEABGOY-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(N4CCCC4)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FVEFXDGQRZQBBN-UHFFFAOYSA-N CCc1c(-c2ccc(N3CC(N)C4(CC4)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NHOBFKPGBJZZDD-UHFFFAOYSA-N CCc1c(-c2ccc(N3CC4CC4(N)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CHFQWHJSGYEFBZ-UHFFFAOYSA-N CCc1c(-c2ccc(N3CC4CCCNC4C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KRDBDWRFPGBUBT-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(CNC)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FBDWNUNVZPDZHC-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(C(C)(C)N)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PSOZOHNMYRNUHE-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(C4(N)CC4)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UOLYBUGQWGQPDW-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(C4(N)CCC4)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YHQURXODDGBXEK-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(C4(N(C)C)CC4)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZAQGTCIVGDMKLS-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(C)(CN)C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XOFRFAWTJHNYTO-NHAGDIPZSA-N CCc1c(-c2ccc(N3C[C@@H]4[C@@H](N)[C@@H]4C3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FNTMCDHMKHHGOO-HALDLXJZSA-N CCc1c(-c2ccc(N3C[C@@H]4[C@H](C3)[C@H]4NC)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HLMXEYLPKAUUCG-HWWDLCQESA-N CCc1c(-c2ccc(N3C[C@@H]4[C@H](C3)[C@H]4N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LJBIZVWKCFCWFF-UHFFFAOYSA-N CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N(C)C)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AKBXSBHUDQHSJE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)cc1-c1ccc(N(C)C)cc1 chembl_34 5.5 [] [] [] gram-negative +MCBOTVXJJOHJOD-UHFFFAOYSA-N CN(C)c1ccc(-c2[nH]c(=O)c(C(=O)O)c(O)c2C2CC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WFCSYSDYBYDPQV-UHFFFAOYSA-N CN(C)c1ccc(-c2[nH]c(=O)c(C(=O)O)c(O)c2C2CCCCC2)cc1 chembl_34 5.0 [] [] [] gram-negative +YHKCNPZXCXZJOL-UHFFFAOYSA-N CCc1c(-c2ccc(Cl)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +QJSLMOYCCFGILF-UHFFFAOYSA-N CCc1c(-c2ccc(C)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WEKYBJCJSWXZTG-UHFFFAOYSA-N CCc1c(-c2ccc(N(C)C)cc2C)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RIKWRRRDTWSMLD-UHFFFAOYSA-N CCc1c(-c2ccc(N(C)C)cc2OC)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JWXOQPSFNGYDRR-UHFFFAOYSA-N CCc1c(-c2ccc(N(C)C)c(C)c2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +LJTJTCLWDQNCHC-UHFFFAOYSA-N CCc1c(-c2ccc(N(C)C)c(OC)c2)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PJUHOBMMRUKKIB-UHFFFAOYSA-N CCc1c(-c2ccc(N(CC)CC)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +HWMIDICAJSZDHE-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCCCC3)cc2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NIUKSPMKTYZNNK-UHFFFAOYSA-N CCc1c(-c2ccc(N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1OC chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KHILKGCQTVTENO-UHFFFAOYSA-N CCc1cc(C(=O)O)c(=O)n(C)c1-c1ccc(N(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +HWNKKPMQPCHGBA-LBPRGKRZSA-N CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO chembl_34 4.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +OTJBWWCEPHZWEI-UHFFFAOYSA-N Oc1cccc2[nH]c(CCc3cccc(Cl)c3)nc12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KDJGIYTVFPABBZ-GFCCVEGCSA-N Cc1cc(=O)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2[nH]1 chembl_34, spark 5.0 gram-negative +VDVBNDYDIFDPEW-CYBMUJFWSA-N Cc1ccc2[nH]c(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +RPBDDNYNPIMJKN-CQSZACIVSA-N COc1ccc(Oc2cccc([C@@H](C)Nc3nc4[nH]c(C)cc(=O)n4n3)c2)cc1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +FFYSWIXZVQVPFF-LJQANCHMSA-N COC(=O)c1ccc(Oc2cccc([C@@H](CC#N)Nc3nc4[nH]c(C)cc(=O)n4n3)c2)cc1 chembl_34, spark 6.0 gram-negative +XJZSIQWACGXJSX-GOSISDBHSA-N COC(=O)N1CCC(Oc2cccc([C@@H](CC#N)Nc3nc4[nH]c(C)cc(=O)n4n3)c2)CC1 chembl_34, spark 5.0 gram-negative +CKGJAJHDDVHOCP-LJQANCHMSA-N COC(=O)N1CCC(Oc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 4.5 gram-negative +DUBGQPZORNOOBT-LJQANCHMSA-N COC(=O)N1CCC(Sc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 5.5 gram-negative +KVUBXDSYAKBINC-LJQANCHMSA-N COC(=O)N1CCC(S(=O)(=O)c2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 6.0 gram-negative +VDFJFBRLDVVDPW-GOSISDBHSA-N COC(=O)N1CCN(S(=O)(=O)c2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 4.0 gram-negative +RPBLSYJOUIBMRD-ZWKOTPCHSA-N COC(=O)N1CC[C@H](Oc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)C1 chembl_34, spark 5.0 gram-negative +RDNTXDBPUHOVAX-PKOBYXMFSA-N COC(=O)N1CC[C@@H](Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)C1 chembl_34, spark 6.0 gram-negative +RDNTXDBPUHOVAX-IEBWSBKVSA-N COC(=O)N1CC[C@H](Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)C1 chembl_34, spark 5.5 gram-negative +AMROWDBSSCIORQ-LJQANCHMSA-N COC(=O)N1CCC(O)(Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 6.0 gram-negative +MPHKOZGWEYGOCC-HXUWFJFHSA-N COC(=O)N1CCC(CO)(Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 6.0 gram-negative +HJUAYYWNKIZYNZ-LJQANCHMSA-N COC(=O)N1CCC(Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)(C(=O)O)CC1 chembl_34, spark 5.0 gram-negative +ZXWYBLKCOPMODK-VICVKWBVSA-N CO/N=C/C1(Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CCN(C(=O)OC)CC1 chembl_34, spark 7.0 gram-negative +HQMCYBWOAMZPKG-JOCHJYFZSA-N COC(=O)N1CCC(CCCO)(Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 7.0 gram-negative +GDTXJQSVAXJJPL-OAQYLSRUSA-N COC(=O)N1CCC(CCC(=O)O)(Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 6.0 gram-negative +ZTDLXDRMSZNVHS-JOCHJYFZSA-N COC(=O)N1CCC(CCC#N)(Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 6.0 gram-negative +ZKWYXPAKHOZARA-JOCHJYFZSA-N COC(=O)N1CCC(CNCCO)(Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 4.0 gram-negative +FXSXPIIXPPQTCZ-CYBMUJFWSA-N Cc1cc(Nc2ccc3nc(C)sc3c2)n2nc(N[C@H](C)c3cccc(Cl)c3)nc2n1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +CEBFPKAEXBBDMC-OAHLLOKOSA-N CC(=O)N1CCc2cc(Nc3cc(C)nc4nc(N[C@H](C)c5cccc(Cl)c5)nn34)ccc21 chembl_34, spark 7.0 [] [] ['Alkaloids'] gram-negative +REEPCJXFHGAXKM-OAQYLSRUSA-N CC(=O)N1CCc2cc(Nc3cc(C)nc4nc(N[C@H](CC#N)c5cccc(Cl)c5)nn34)ccc21 chembl_34, spark 7.0 gram-negative +HSWPLOCYCZOTFA-MRXNPFEDSA-N Cc1cc(NCCc2ccccc2)n2nc(N[C@H](C)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +NQVRRGXOBOCGNT-YSGRDPCXSA-N Cc1cc(N[C@H]2C[C@@H]2c2ccccc2)n2nc(N[C@H](C)c3cccc(Cl)c3)nc2n1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +GARKOYNLOCFRCG-CYBMUJFWSA-N Cc1cc(NCCc2c(C)n[nH]c2C)n2nc(N[C@H](C)c3cccc(Cl)c3)nc2n1 chembl_34, spark 6.0 [] ['Tetramate alkaloids'] ['Alkaloids'] gram-negative +MJGLGDLHDFKHSQ-LJQANCHMSA-N Cc1cc(NCCc2c(C)n[nH]c2C)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 6.0 gram-negative +NVJVCODNTYFQLU-CQSZACIVSA-N Cc1cc(N2CCN(C)CC2)n2nc(N[C@H](C)c3cccc(Cl)c3)nc2n1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-negative +CEYWBZSCLKFBPR-QGZVFWFLSA-N Cc1cc(N2CCN(C)CC2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +BOVYCNOMFCABHW-QGZVFWFLSA-N Cc1cc(N2CC(N(C)C)C2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +HEPANRYFUSPBOW-WOJBJXKFSA-N Cc1cc(NC[C@@H](N)c2ccccc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.5 gram-negative +HEPANRYFUSPBOW-VQTJNVASSA-N Cc1cc(NC[C@H](N)c2ccccc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +ROSCENULAKUFNZ-WOJBJXKFSA-N Cc1cc(NC[C@@H](O)c2ccccc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 7.0 gram-negative +ISBFYEABWXCJGZ-QZTJIDSGSA-N Cc1cc(NC[C@@H](N)c2ccsc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +HBJPMZKBTMDWFQ-IAGOWNOFSA-N Cc1cc(NC[C@@H](N)c2cccs2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.5 gram-negative +SCQVCRGIPQDILK-WOJBJXKFSA-N Cc1cc(NC[C@@H](N)c2ccc(F)cc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +URUKGKQMNSMYPU-WOJBJXKFSA-N Cc1cc(NC[C@@H](N)c2cccc(F)c2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.5 gram-negative +PPTSFBFIXQUDMH-WOJBJXKFSA-N Cc1cc(NC[C@@H](N)c2ccccc2F)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.5 gram-negative +XFOUZZQZBQDNRR-RTBURBONSA-N Cc1cc(NC[C@@H](N)c2ccncc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +DIXZAFZSDMIYOO-RTBURBONSA-N Cc1cc(NC[C@@H](N)c2cccnc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +CDNWFJOYYLSFEY-QZTJIDSGSA-N Cc1cc(NC[C@@H](N)c2ccccn2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 6.0 gram-negative +TVYFBBBTUXLKKX-WOJBJXKFSA-N COc1ccccc1[C@H](N)CNc1cc(C)nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn12 chembl_34, spark 5.0 gram-negative +KUHKBOXSLNAJSR-IAGOWNOFSA-N Cc1cc(NC[C@@H](N)C2CC2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +JOSHDSYPAFGINL-QZTJIDSGSA-N Cc1cc(NC[C@@H](N)c2c(C)noc2C)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 6.0 gram-negative +GGMBYKUKJQIALG-IAGOWNOFSA-N Cc1cc(NC[C@@H](N)c2nccn2C)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 5.0 gram-negative +MHCQMAWGLKEMRV-QGZVFWFLSA-N Cc1cc(N2CCN(C)CC2)c2[nH]c(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1 chembl_34, spark 4.5 gram-negative +XVDWMZXETPVKEU-HSZRJFAPSA-N COC(=O)N1CCC(Oc2cccc([C@@H](CC#N)Nc3nc4nc(C)cc(N5CCN(C)CC5)c4[nH]3)c2)CC1 chembl_34, spark 4.25 gram-negative +NAKOGAFXAQIHDB-HXUWFJFHSA-N COC(=O)N1CCC(Cc2cccc([C@@H](CC#N)Nc3nc4nc(C)ccc4[nH]3)c2)CC1 chembl_34, spark 4.75 gram-negative +LTIVPTIUPHGING-AQCKSXMTSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1C)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OKOUOAARWZDASG-ZSYPCMACSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GPYOVWJKHZFQRL-KUNUROMDSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1C)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NDIDLBDMYNEMOL-BCIOVQMYSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DUVCHJRCQRSNBC-BCIOVQMYSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VKAXQOPXZUMPRC-RCRPKRFSSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)NCCN(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MXJUZSKYRMEZQB-IWZZIEDFSA-N CCCc1ccc(-c2ccc(C[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]3C)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)cc2)cc1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UIEIOLYSZJZABT-VZFREWGLSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YXXQSYKNZPANNR-PSZAMYKOSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccc(C)cc2)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZNPMVAJBHVZYHM-JUWWMOOGSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QINJTMMYSCEHEZ-RWPOCHPMSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SXJSFMXJQTWBHF-GBASWHTMSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(C)cc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SCJBHHHNVGBNKI-PLDFLFCPSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PMTCWYCGPGZVOO-UHFFFAOYSA-N Cl.O=C(CCC(=O)c1ccccc1)OC(Cn1ccnc1)c1ccccc1 chembl_34 4.0 3.5 4.0 [] [] ['Alkaloids'] fungi +MKZNCXOHZBDISF-UHFFFAOYSA-N Cl.O=C(CCCc1ccccc1)OC(Cn1ccnc1)c1ccccc1 chembl_34 4.5 3.5 5.0 [] [] ['Alkaloids'] fungi +JUWOXTZYTXBKHA-UHFFFAOYSA-N Cl.O=C(Cc1ccccc1)OC(Cn1ccnc1)c1ccccc1 chembl_34 4.0 3.5 4.0 [] [] ['Alkaloids'] fungi +YKTYTPREQBOWPM-DXEPSLFJSA-N C/C=C/C=C/C(=O)OC(Cn1ccnc1)c1ccccc1.Cl chembl_34 3.5 3.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SRRBZYCHOSTFEW-UHFFFAOYSA-N CC(=O)CCC(=O)OC(Cn1ccnc1)c1ccccc1.Cl chembl_34 3.5 3.5 4.0 [] [] ['Alkaloids'] fungi +CJSFKZJPKYQPGR-UHFFFAOYSA-N CCCC(CCC)C(=O)OC(Cn1ccnc1)c1ccccc1.Cl chembl_34 4.5 3.5 4.0 [] [] ['Alkaloids'] gram-positive +ARHVBQVZDAUXDG-UHFFFAOYSA-N CC(C)CC(=O)OC(Cn1ccnc1)c1ccccc1.Cl chembl_34 4.0 3.5 6.0 [] [] ['Alkaloids'] fungi +NHQVTFFBZPMUHE-UHFFFAOYSA-N CCCCC(=O)OC(Cn1ccnc1)c1ccccc1.Cl chembl_34 4.0 3.5 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ONHUBCSADAPUAD-UHFFFAOYSA-N CCCC(=O)OC(Cn1ccnc1)c1ccccc1.Cl chembl_34 3.5 3.5 4.0 [] [] ['Alkaloids'] fungi +MUWAWABVMHISCQ-UHFFFAOYSA-N CCC(=O)OC(Cn1ccnc1)c1ccccc1.Cl chembl_34 3.5 3.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RIUGTBMPDAAECS-UHFFFAOYSA-N CC(=O)OC(Cn1ccnc1)c1ccccc1.Cl chembl_34 3.5 3.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NEFVEFFHJRMFAM-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 chembl_34 3.5 3.5 7.0 [] [] ['Alkaloids'] fungi +PBTOGQGMQDUADT-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)c1ccccc1 chembl_34 3.5 3.5 5.0 [] [] ['Alkaloids'] fungi +FEUSGULPWOIISD-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)C1CCCCC1 chembl_34 3.5 3.5 6.0 [] [] ['Alkaloids'] fungi +QJOOVAQXMIYMPY-ICSBZGNSSA-N Cl.O=C(/C=C/c1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 3.5 3.5 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +GEWGHMUGRHMEMJ-UHFFFAOYSA-N Cl.O=C(CCC(=O)c1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 4.5 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AAFSTZBDGVRSOZ-UHFFFAOYSA-N Cl.O=C(CCCc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 4.0 3.0 6.0 [] [] ['Alkaloids'] fungi +OAYRRFGFAWUBFO-UHFFFAOYSA-N Cl.O=C(Cc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 4.5 4.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +FPBRRKGYJAPMTH-STWYSWDKSA-N C/C=C/C=C/C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1.Cl chembl_34 4.5 3.5 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ICYUNXXCGJZLEZ-UHFFFAOYSA-N CC(=O)CCC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1.Cl chembl_34 3.5 3.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +XYZPVVZXQGAKFJ-UHFFFAOYSA-N CCCC(CCC)C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1.Cl chembl_34 3.5 3.5 4.0 [] [] ['Alkaloids'] fungi +MJQFRHQAHTUGLE-UHFFFAOYSA-N CC(C)CC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1.Cl chembl_34 4.0 3.5 7.0 [] [] ['Alkaloids'] fungi +SUPXWIAGUQUONO-UHFFFAOYSA-N CCCCC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1.Cl chembl_34 4.0 3.5 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +PRNMHRQFBJCAHO-UHFFFAOYSA-N CCCC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1.Cl chembl_34 4.0 3.5 6.0 [] [] ['Alkaloids'] fungi +XBRXQCMBKWJTNN-UHFFFAOYSA-N CCC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1.Cl chembl_34 4.0 3.5 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WSDGYFYGHPCPBS-UHFFFAOYSA-N CC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1.Cl chembl_34 4.0 3.5 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HOSXEIJTSWNWTN-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccccc1)c1ccc(-c2ccccc2)cc1 chembl_34 3.5 3.5 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PVKGMYXQMABIOZ-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccccc1)c1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UPBHNPWGAGEVFQ-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccccc1)C1CCCCC1 chembl_34 4.0 3.5 5.0 [] [] ['Alkaloids'] fungi +DAGOCLNAKIVDIT-CALJPSDSSA-N Cl.O=C(/C=C/c1ccccc1)OC(Cn1ccnc1)c1ccccc1 chembl_34 4.5 3.5 6.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +DTJYVNPGWIWNMI-KDOFPFPSSA-N C[C@@H](O)[C@H](NCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO chembl_34, spark 5.5 gram-negative +AQMBHDNBLFKZNE-ZDAZJVQBSA-N CC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1 chembl_34, spark 5.0 gram-negative +XPDOIAOHUJTRFS-XGNLNOIOSA-N CCC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1 chembl_34, spark 5.5 gram-negative +TUXHPSFAENGICS-GSZILNDISA-N CCCC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1 chembl_34, spark 5.0 gram-negative +RKZAEFXANZSOEP-UCLFCPHBSA-N CCCCC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1 chembl_34, spark 5.0 gram-negative +NCUORJJREIZBKI-XKCBZBSRSA-N C[C@@H](O)[C@H](NC1CCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO chembl_34, spark 5.5 gram-negative +PKNUMYKOJBKHSL-BUJZBAMKSA-N C[C@@H](O)[C@H](NC1CCCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO chembl_34, spark 5.5 gram-negative +KQAANAZKFRTBEW-OBLXYAIXSA-N C[C@@H](O)[C@H](NC1CCCCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO chembl_34, spark 5.5 gram-negative +FFHZCSYFYBHUQQ-IJQBRSJXSA-N C[C@@H](O)[C@H](NC1CCOc2cc(C#Cc3ccccc3)ccc21)C(=O)NO chembl_34, spark 4.0 gram-negative +LPDBAQYTFCNGSP-XKCBZBSRSA-N C[C@@H](O)[C@H](NC1COCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO chembl_34, spark 4.0 gram-negative +CJHCUHMDAMHBQE-ZKWNDHEOSA-N C[C@@H](O)[C@H](NC1CCN(C)c2cc(C#Cc3ccccc3)ccc21)C(=O)NO chembl_34, spark 5.5 gram-negative +UHLCPQCSKKUADJ-BUJZBAMKSA-N C[C@@H](O)[C@H](NC1CN(C)Cc2cc(C#Cc3ccccc3)ccc21)C(=O)NO chembl_34, spark 6.0 gram-negative +KMKTZMSHPRWKSW-HPTJLLMFSA-N C[C@@H](O)[C@H](NC1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 7.0 gram-negative +KMKTZMSHPRWKSW-XYHYBEPMSA-N C[C@@H](O)[C@H](N[C@@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 5.0 gram-negative +WMKMNGGQZVAVEG-KCLXCVNFSA-N C[C@@H](O)[C@H](NC1CCCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 4.0 gram-negative +FBTCSLXGHQSGNN-IJMIUMFMSA-N C[C@@H](O)[C@H](NC1CCOc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 5.0 gram-negative +SUXLTDHEYHXMTR-HPTJLLMFSA-N C[C@@H](O)[C@H](NC1COCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 4.0 gram-negative +YFXURWAWGKKGLL-WHOIASELSA-N C[C@@H](O)[C@H](NC1CCN(C)c2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 6.5 gram-negative +GBAKDCMSXOPOIX-PBXQCXKZSA-N C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCN(C)CC4)cc3)ccc21)C(=O)NO chembl_34, spark 6.5 gram-negative +IASUMLLILHNANQ-PBXQCXKZSA-N C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCCCC4)cc3)ccc21)C(=O)NO chembl_34, spark 6.0 gram-negative +OOTGSKWICQBRFF-PHXCCWLDSA-N C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCN(CCO)CC4)cc3)ccc21)C(=O)NO chembl_34, spark 6.0 gram-negative +NEQCHPTYJMXRJE-UZLUZJFJSA-N C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CC[C@@H](O)C4)cc3)ccc21)C(=O)NO chembl_34, spark 6.0 gram-negative +PTDPFMDKYKJKDG-CQLNOVPUSA-N CNCCOCc1ccc(C#Cc2ccc3c(c2)CC[C@@H]3N[C@H](C(=O)NO)[C@@H](C)O)cc1 chembl_34, spark 5.5 gram-negative +IPVHIQSIAMBDNG-XRJVTAMDSA-N C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CC(O)C4)cc3)ccc21)C(=O)NO chembl_34, spark 5.5 gram-negative +LAFKGIXTMXJSOO-VHEIIQRDSA-N COC1CCN(Cc2ccc(C#Cc3ccc4c(c3)CC[C@@H]4N[C@H](C(=O)NO)[C@@H](C)O)cc2)CC1 chembl_34, spark 6.0 gram-negative +DLWUDLKHEZAEEK-XATISFHKSA-N Cc1nccn1Cc1ccc(C#Cc2ccc3c(c2)CC[C@@H]3N[C@H](C(=O)NO)[C@@H](C)O)cc1 chembl_34, spark 7.0 gram-negative +QCYRZSVSFXSSHN-VAQLEPBLSA-N C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(Cn4ccnc4CCO)cc3)ccc21)C(=O)NO chembl_34, spark 5.5 gram-negative +QPRHOIQWFDHSPV-LAMXGVLKSA-N C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(Cn4ccnc4CO)cc3)ccc21)C(=O)NO chembl_34, spark 5.5 gram-negative +OHRULEZZTRRSCU-LOSJGSFVSA-N CC(C)(O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 7.0 gram-negative +MJULYNFOVZFQGR-RRPNLBNLSA-N CC(C)(O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCN(CCO)CC4)cc3)ccc21)C(=O)NO chembl_34, spark 5.0 gram-negative +CJBFMAXXNLPRCH-LOSJGSFVSA-N CC(C)(N)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 6.0 gram-negative +LLCHOALJEILEMT-WUBHUQEYSA-N CC(C)(N)[C@H](NC1COCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 5.5 gram-negative +ASNVQCYZHKEGEA-XSWBTSGESA-N CC(C)(N)[C@H](NC1COCc2cc(C#Cc3ccc(Cn4ccnc4CO)cc3)ccc21)C(=O)NO chembl_34, spark 5.0 gram-negative +HMFUASPGNDZNJF-UKILVPOCSA-N CC(C)(N)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(Cn4ccnc4CO)cc3)ccc21)C(=O)NO chembl_34, spark 6.0 gram-negative +KMKTZMSHPRWKSW-YWWLGCSWSA-N C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO chembl_34, spark 5.5 gram-negative +LCLDHRABJQNSRC-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(C)c2cn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ITGDBTWKMCUOIO-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(C)c2cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BUTXZCVRZRLABV-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccncn3)ccc(C)c2cn1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WIIVOCZAJDUMIH-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3cnn(C)c3)ccc(C)c2cn1.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YZUZZSIWAUWQQQ-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3ccc(C)nc3)c2cn1 chembl_34 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZQYNHBTULYYGMD-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC)c2cn1 chembl_34, coadd_03_01-02-2020, spark 6.75 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XSEHYVUOJSOPPX-UHFFFAOYSA-N C#CCOC(=O)NCc1ccc(-c2ccnc(C)c2)c2cc(NC(=O)NCC)ncc12 chembl_34 6.0 6.0 [] [] [] gram-positive +IVLZMCYASKXFFY-UHFFFAOYSA-N CCNC(=O)Nc1cc2cccc(C)c2cn1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IGGQZENFMDGPEU-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3cccnc3)ccc(C)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PUJSFHKEPIXRAF-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccnc3)c2cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YRUUNFHQHJGHTP-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3cccc(C(=O)O)c3)c2cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GKHZEESTUIUGRF-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Oc3cccnc3)c2cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GKSUXNQIZCIQTI-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Cc3cccnc3)c2cn1.Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SPSUUIZYXVETJI-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Cc3cccc(C(=O)O)c3)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IHEDUPSAYQMLJB-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Cn3ccnn3)c2cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BMGHOFGNTZXSPS-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OCCOC)c2cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CEDOAZZFPILAKJ-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC3CCNCC3(F)F)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SUUQDWDDUCAXHF-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNCC(C)(C)C)c2cn1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VDHPALLDAXGKLM-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OC)c2cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VAKGHLWZPGERFT-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OC(C)C)c2cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DZBOCRPNRAJTAP-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCO)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DOZMROHHEVLPEI-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCN3CCOCC3)c2cn1.Cl chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RVRXIFHRYITMFV-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OCCO)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +USABNRUSMYNPRU-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(C)=O)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LSLCINNAJSZAFZ-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)CCOC)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MJNSPZPJHGYCTR-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)C3CC3)c2cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IECLISBCGWXBCN-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCNCC3)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QCXZBOAXZXYRAD-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MCPNUUZVCBWGEB-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1.Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CSUATDQKJHRXBT-UHFFFAOYSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CCNCC3)c2cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KYHZWYOJTBVISH-FCHUYYIVSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KYHZWYOJTBVISH-FGZHOGPDSA-N CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@H]3F)c2cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GRWVMPJVTIWGHC-SQNIBIBYSA-N COc1ccc2ccc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 6.25 6.0 [] [] ['Alkaloids'] gram-positive +YOKIPZRNXPMOSZ-SYNHAJSKSA-N COc1cnc2ccc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1 chembl_34, spark 6.0 5.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NWJXAOFFWTXDMK-LMNJBCLMSA-N COc1ccc2ccc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +JJYKOCJADCMKJQ-SYNHAJSKSA-N COc1ccc2ncc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1 chembl_34, spark 7.0 6.25 [] [] ['Alkaloids'] gram-positive +XKOZNCORAUWIKR-VYDXJSESSA-N COc1ccc2ncc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 7.0 6.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZXVDMUZLKKDALE-VYDXJSESSA-N COc1cnc2ccc(=O)n(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 6.0 6.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JYSPYEGADQXZPH-VMDGZTHMSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1 chembl_34, spark 8.0 6.0 [] [] ['Alkaloids'] gram-positive +XHQGUSHRLLETAZ-CCKFTAQKSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 7.5 [] [] ['Alkaloids'] gram-negative +QUNAHVZEJZYYQA-LNKXUWQBSA-N COc1ccc2nccc(C(N)C[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZJOWZYVFRZQUME-HHBDYARMSA-N COc1ccc2nccc(CC(N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JMEYLLQRMHKJHM-UKFYSOHNSA-N COc1ccc2ncc(F)c(CC(N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 8.0 7.0 [] [] ['Alkaloids'] gram-positive +ZJOWZYVFRZQUME-AOIWGVFYSA-N COc1ccc2nccc(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JMEYLLQRMHKJHM-LJHODMEESA-N COc1ccc2ncc(F)c(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +JMEYLLQRMHKJHM-BJZITVGISA-N COc1ccc2ncc(F)c(C[C@@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YPNDJWCJQWUBHK-NEWSRXKRSA-N COc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34, spark 8.0 5.75 [] [] [] gram-positive +VDXDZBZKPIQHFA-NEWSRXKRSA-N COc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1 chembl_34, spark 8.0 6.25 [] [] [] gram-positive +FICNHTUCEVQVPY-NJAFHUGGSA-N COc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1 chembl_34, spark 8.0 5.5 [] [] [] gram-positive +QDIKXIBZHCZREP-UXPWSPDFSA-N COc1ccc2ccc(F)c(C[C@H](N)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 8.0 6.5 [] [] ['Alkaloids'] gram-positive +JYLMUVDMOOGNDE-SQNIBIBYSA-N COc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34, spark 8.0 6.25 [] [] ['Alkaloids'] gram-positive +UNVQXEOCOPEOSI-NJAFHUGGSA-N COc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1 chembl_34, spark 7.0 6.0 [] [] [] gram-positive +XVJDMHBNCRZBDF-ZEQRLZLVSA-N CCCOc1cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c2c(=O)c3c(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)cc(OCCC)cc3oc2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SFROHWYNDXAHLG-WGXSSYHUSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O[C@@H](CCCNC(=N)N)C(=O)OC)c3c(=O)c12 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +LSPTYKYOKDYPPD-UHFFFAOYSA-N CCCCN(CCCC)CCCNC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)NCCCN(CCCC)CCCC)c3c(=O)c12 chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MWDKXQRDTAXIJE-UHFFFAOYSA-N CCN(CC)CCCNC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)NCCCN(CC)CC)c3c(=O)c12 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XHTQGEKDNNBCGV-UHFFFAOYSA-N CC(C)=CCOc1cc(OCC(=O)NCCCN(C)C)c2c(=O)c3c(OCC(=O)NCCCN(C)C)cc(OCC=C(C)C)cc3oc2c1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +KRFBRFGIQXYQJY-MGDRCIRISA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OC/C=C(\C)CCC=C(C)C)cc2oc3cc(OC/C=C(\C)CCC=C(C)C)cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c3c(=O)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LFMHZKVWTBDPRB-ZYADHFCISA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c3c(=O)c12 chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DNRIXDAOLZRNQB-AWCRTANDSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c2c(=O)c3c(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)cc(OCC=C(C)C)cc3oc2c1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +HDWOIRWMYDJVFG-MHZLTWQESA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC=C(C)C)c3c(=O)c12 chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +SIEOZWKCYNPHDS-NWHVHHJWSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OC/C=C(\C)CCC=C(C)C)cc2oc3cc(OC/C=C(\C)CCC=C(C)C)cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c3c(=O)c12 chembl_34 4.5 [] [] [] gram-positive +GBQQOLORWUGZRA-KYJUHHDHSA-N COC(=O)[C@H](CCCCN)NC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)N[C@@H](CCCCN)C(=O)OC)c3c(=O)c12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XEYLYVIVKOEGGN-UIOOFZCWSA-N CC(C)=CCOc1cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c2c(=O)c3c(OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc(OCC=C(C)C)cc3oc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SKWSVICJYZFUFQ-NSOVKSMOSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c3c(=O)c12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VQHBSPRDIQVOOD-MGBSWPCYSA-N COC[C@H]1C(=O)O[C@H]([C@H](O)CO)[C@H](C)/C=C(\C)[C@@]23O[C@H]4[C@H](O)[C@H](C)[C@@H](O)[C@@H]2[C@H]4C=C[C@H]13 chembl_34 5.0 4.0 ['Oxa-Bridged Macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QXNYWMIZBZITLF-YVOJUGOUSA-N COC[C@H]1[C@@H](O)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@H](O)CO)OC(=O)[C@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O chembl_34 4.5 4.0 ['Oxa-Bridged Macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BKNCKUPTAVGZJL-UHFFFAOYSA-N Cc1ccc(C)n1NC(=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DJNAECHWYOWOGE-UHFFFAOYSA-N CCC(CO)Nc1nc(Cl)nc(NNC(=O)c2ccncc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HDLMUCAGNFJWHI-UHFFFAOYSA-N O=C(NNc1nc(Cl)nc(NC(=O)c2cnccn2)n1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IJFCRXROYKJGBZ-UHFFFAOYSA-N O=C(NNc1nc(Cl)nc(NNC(=O)c2ccncc2)n1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ORYBEPNLTKQSOR-UHFFFAOYSA-N O=C(NN1C(=O)C(Cl)C1c1ccccc1O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JFGGUOIWFPHMLF-UHFFFAOYSA-N O=C(NN1C(=O)C(Cl)C1c1ccco1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ONOBLAOHBFRMOR-UHFFFAOYSA-N O=C(NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1)c1ccncc1 chembl_34 5.0 acid-fast +BGLJRKOVCUWFSV-UHFFFAOYSA-N COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccncc2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WDNXWWDDBOSRJI-UHFFFAOYSA-N COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccncc2)ccc1O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RJQFMPXDUISULR-UHFFFAOYSA-N COc1cc(C2SCC(=O)N2NC(=O)c2ccccc2)ccc1O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +KMHJZYAMRAQRIM-CYVLTUHYSA-N C=CCN1C(=O)/C(=N\NC(=O)c2ccncc2)c2ccccc21 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HWVSLJFEKQWPEP-NMWGTECJSA-N O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZNUJDMOEIDCYDJ-LSWMGQQCSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\NC(=O)c5ccncc5)c5cc(Cl)ccc54)CC3)cc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UEDUENGHJMELGK-INPWBGFOSA-N C=C1C[C@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +OMHUCGDTACNQEX-PNZLRSKDSA-N C=C1C[C@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +AHSUDIFVRCGAPT-BEKYWMNBSA-N C=C1C[C@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)NNc4ccncc4)[C@H]2CC[C@]1(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O)C3 chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +CRCBLBYEYXPYDU-BEKYWMNBSA-N C=C1C[C@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)NNc4cccnc4)[C@H]2CC[C@]1(O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O)C3 chembl_34 5.0 ['Kaurane and Phyllocladane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +KFVUFODCZDRVSS-BQLFOJHWSA-N C[C@]12CC[C@H]3[C@@](CC[C@@H]4[C@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2 chembl_34 4.0 ['Beyerane diterpenoids', 'Kaurane and Phyllocladane diterpenoids', 'Norkaurane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +MOSRHJAYBXETJQ-KUPCQDICSA-N C[C@]12CC[C@H]3[C@@](CC[C@@H]4[C@]3(C)CCC[C@@]4(C)C(=O)O)(C/C1=N/NC(=O)c1ccncc1)C2 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +XONAWIYYYGPDIP-UHFFFAOYSA-N Cc1c(C(=O)NNC(=O)c2ccncc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MVFBUPNQHFHXTF-UHFFFAOYSA-N Cc1c(C(=O)NNC(=O)c2ccncc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HUZUQMCIJHBAOY-UHFFFAOYSA-N COc1nc2ccccc2cc1C1C(Cl)C(=O)N1NC(=O)c1ccncc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MXOFHJNLFZSADB-UHFFFAOYSA-N COc1nc2ccc(Cl)cc2cc1C1C(Cl)C(=O)N1NC(=O)c1ccncc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QBKWKADRKMXJHC-UHFFFAOYSA-N COc1nc2ccc(Br)cc2cc1C1C(Cl)C(=O)N1NC(=O)c1ccncc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HMDMZJNOHGAJIW-UHFFFAOYSA-N COc1nc2ccc(C)cc2cc1C1C(Cl)C(=O)N1NC(=O)c1ccncc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JVFWUOYIWHAPPI-UHFFFAOYSA-N O=C(NN1C(=O)C(Cl)C1c1cc2ccccc2nc1Cl)c1ccncc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MHWSOGNFTAEWPC-UHFFFAOYSA-N O=C(NN1C(=O)C(Cl)C1c1cc2cc(Cl)ccc2nc1Cl)c1ccncc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UIKWRTCLCKVQJJ-UHFFFAOYSA-N O=C(NN1C(=O)C(Cl)C1c1cc2cc(Br)ccc2nc1Cl)c1ccncc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OPLMNNCGWBCDTH-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C3C(Cl)C(=O)N3NC(=O)c3ccncc3)cc2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XVYZBRWPCFGVGF-SXGWCWSVSA-N O=C(CNNC(=O)c1ccncc1)COc1ccc(/C=C2\SC(=O)NC2=O)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JIDMIHFZXLMEAJ-GDNBJRDFSA-N COc1ccc(/C=C2\SC(=O)N(CNNC(=O)c3ccncc3)C2=O)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BDQBUFJCBSXKJM-QOSQFQCFSA-N COc1c(N2CCN(CN3C(=O)/C(=N\NC(=O)c4ccncc4)c4ccccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WBAUKDYRSUCCFB-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccccc2)c2oc3ccccc3c21.[I-] chembl_34 5.0 5.0 gram-positive +JBJQUIYPZNJBGE-UHFFFAOYSA-N Cc1ccccc1Nc1c2ccccc2[n+](C)c2c1oc1ccccc12.[I-] chembl_34 5.0 5.0 gram-positive +SRSYGVAIJUARHU-UHFFFAOYSA-N Cc1ccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)cc1.[I-] chembl_34 5.0 5.0 gram-positive +VREHBVNMWUYAIU-UHFFFAOYSA-N CCc1ccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)cc1.[I-] chembl_34 5.0 5.0 gram-positive +GZCZGJDRSZYCSL-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccc(Cl)cc2)c2oc3ccccc3c21.[I-] chembl_34 5.0 5.0 gram-positive +XRZRYMSAXSSAEN-UHFFFAOYSA-N CCOc1ccccc1Nc1c2ccccc2[n+](C)c2c1oc1ccccc12.[I-] chembl_34 5.0 5.0 gram-positive +HVBITMFZEWYJRZ-UHFFFAOYSA-N CCOc1ccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)cc1.[I-] chembl_34 5.0 4.5 gram-positive +FHGYDYDUKYFMOZ-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2cccc(F)c2)c2oc3ccccc3c21.[I-] chembl_34 5.0 5.0 gram-positive +JWMDHYNFEPJCSZ-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccc(F)cc2)c2oc3ccccc3c21.[I-] chembl_34 5.0 5.0 gram-positive +FNOSNWRZVCGABL-UHFFFAOYSA-N COc1ccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)cc1.[I-] chembl_34 5.0 4.5 gram-positive +LWMTUNXHMBEIIF-UHFFFAOYSA-N COc1ccccc1Nc1c2ccccc2[n+](C)c2c1oc1ccccc12.[I-] chembl_34 5.0 5.0 gram-positive +HFZJTHFCHZRRNT-UHFFFAOYSA-N Cc1ccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)cc1C.[I-] chembl_34 5.0 5.0 gram-positive +CHENFJLULRAFCB-UHFFFAOYSA-N COc1cccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)c1.[I-] chembl_34 5.0 5.0 gram-positive +VUIBWAREKLQXHV-UHFFFAOYSA-N Cc1cc(C)cc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)c1.[I-] chembl_34 5.0 5.0 gram-positive +MOGVOSFVOQBEAP-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccc(F)cc2F)c2oc3ccccc3c21.[I-] chembl_34 5.0 5.0 gram-positive +OEAFZWSOKZSJJI-UHFFFAOYSA-N Cc1cc(F)ccc1Nc1c2ccccc2[n+](C)c2c1oc1ccccc12.[I-] chembl_34 5.0 5.0 gram-positive +JDBZYFBKTZGRLJ-UHFFFAOYSA-N Cc1ccc(Nc2c3ccccc3[n+](C)c3c2oc2ccccc23)cc1F.[I-] chembl_34 5.0 5.0 gram-positive +RAJSYGDAPSJVHF-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccc(OC(F)(F)F)cc2)c2oc3ccccc3c21.[I-] chembl_34 5.0 4.5 gram-positive +NFXVMRNISSWYCH-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccccc2)c2[nH]c3ccccc3c21.[I-] chembl_34 5.0 5.0 gram-positive +MUAWAWWEDOHPJE-UHFFFAOYSA-N Cc1ccccc1Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[I-] chembl_34 5.0 5.0 gram-positive +RYBTWPOYLWQGOO-UHFFFAOYSA-N Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1.[I-] chembl_34 5.0 4.5 gram-positive +QSJIMCCXWNIXMX-UHFFFAOYSA-N CCc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1.[I-] chembl_34 5.0 4.5 gram-positive +RSBGCJZPXKYHTB-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccc(Cl)cc2)c2[nH]c3ccccc3c21.[I-] chembl_34 5.0 4.5 gram-positive +DQTOAVRILGLSKA-UHFFFAOYSA-N CCOc1ccccc1Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[I-] chembl_34 5.0 4.5 gram-positive +WPKIPQYPOQAUTQ-UHFFFAOYSA-N CCOc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1.[I-] chembl_34 6.0 4.5 gram-positive +JRYXIFFYEZJNME-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2cccc(F)c2)c2[nH]c3ccccc3c21.[I-] chembl_34 5.0 5.0 gram-positive +COQNVWAVVFLICL-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccc(F)cc2)c2[nH]c3ccccc3c21.[I-] chembl_34 5.0 4.5 gram-positive +CSRLTWXQCZXMCZ-UHFFFAOYSA-N COc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1.[I-] chembl_34 6.0 4.5 gram-positive +ZBKDYVMRMQJZQX-UHFFFAOYSA-N COc1ccccc1Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[I-] chembl_34 5.0 4.5 gram-positive +YZFJLFKGFBYBQK-UHFFFAOYSA-N Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1C.[I-] chembl_34 5.0 5.0 gram-positive +JTRLEZFDBSBEPK-UHFFFAOYSA-N COc1cccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)c1.[I-] chembl_34 5.0 5.0 gram-positive +NPCUIYJHKSUJAU-UHFFFAOYSA-N Cc1cc(C)cc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)c1.[I-] chembl_34 5.0 5.0 gram-positive +JVPZBBABZPGUHS-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccc(F)cc2F)c2[nH]c3ccccc3c21.[I-] chembl_34 5.0 4.5 gram-positive +ZQTIIQYOLBCWCD-UHFFFAOYSA-N Cc1cc(F)ccc1Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[I-] chembl_34 5.0 4.5 gram-positive +BVVHTHQJLSECFA-UHFFFAOYSA-N Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1F.[I-] chembl_34 5.0 4.5 gram-positive +UQQLSQJXRPALOS-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccc(OC(F)(F)F)cc2)c2[nH]c3ccccc3c21.[I-] chembl_34 6.0 4.5 gram-positive +BAPUELVGVSGCDR-UHFFFAOYSA-N CC(=O)SCC(CCCCc1ccccc1)P(=O)(O)O chembl_34 4.0 [] [] ['Polyketides'] gram-negative +YKOSPDLKXQRIKT-UHFFFAOYSA-N CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O chembl_34 4.0 [] [] [] gram-negative +REPHMPMKUHEYEJ-UHFFFAOYSA-N CCOP(=O)(OCC)C(CCCc1ccccc1)CSC(C)=O chembl_34 4.0 [] [] ['Polyketides'] gram-negative +XPPFBHPEFLMSOR-UHFFFAOYSA-N O=P(O)(O)C(CS)CCCc1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LBLDLPDKIAZAIG-UHFFFAOYSA-N O=P(O)(O)C(CS)CCc1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RHKOOINEHDMYOQ-UHFFFAOYSA-N CCOP(=O)(OCC)C(CS)CCCc1ccccc1 chembl_34 4.0 [] [] ['Polyketides'] gram-negative +QYELYSWQAQKLKW-UHFFFAOYSA-N CCOP(=O)(OCC)C(CS)CCc1ccccc1 chembl_34 4.0 [] [] [] gram-negative +VPVYRYSJZWQOKS-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2)CC1 chembl_34 4.0 gram-positive +DZVGYEQVNZZXTK-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCN(Cc5ccccn5)CC4)cc3)C2)o1 chembl_34 5.0 gram-positive +IMBGIJUQAIPHOG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCN(Cc5cccnc5)CC4)cc3)C2)o1 chembl_34 5.0 gram-positive +VNODXONSDDQBQD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCN(Cc5ccncc5)CC4)cc3)C2)o1 chembl_34 4.5 gram-positive +WWFWNMGZCCSGSL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCN(Cc5ccc(F)nc5)CC4)cc3)C2)o1 chembl_34 4.0 gram-positive +USQJUADLZNRXFF-UHFFFAOYSA-N COc1ccc(CN2CCN(c3ccc(C4CC(c5ccc([N+](=O)[O-])o5)=NO4)cc3)CC2)cn1 chembl_34 4.0 gram-positive +AHJPSFBFUZZXKF-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(-c4cccnc4)cc3)C2)o1 chembl_34 4.0 gram-positive +VVHHGIYSDATJJI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=NOC(c3ccc(-c4ccncc4)cc3)C2)o1 chembl_34 4.0 gram-positive +CDIPADBUKXVJFU-UHFFFAOYSA-M C[n+]1cc2ccccc2c2ccccc21.[Cl-] chembl_34 4.0 4.0 gram-positive +SSYVLLRUCAAZFA-UHFFFAOYSA-M Cc1ccc2c(c1)c1ccccc1c[n+]2C.[Cl-] chembl_34 5.0 gram-positive +RWWLLEKKRJHYPZ-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(C(C)(C)C)ccc21.[Cl-] chembl_34 5.0 4.0 gram-positive +VMYCLAVLPGEWPP-UHFFFAOYSA-M CCCCc1ccc2c(c1)c1ccccc1c[n+]2C.[Cl-] chembl_34 5.0 4.0 gram-positive +JFQDZSOOMWLRSN-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(C(F)(F)F)ccc21.[Cl-] chembl_34 4.0 gram-positive +KFEPFSNOLGZHBN-UHFFFAOYSA-M COc1ccc2c(c1)c1ccccc1c[n+]2C.[Cl-] chembl_34 5.0 gram-positive +SLESDEHEGLIONL-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(OC(F)(F)F)ccc21.[Cl-] chembl_34 4.0 gram-positive +IRYSCLMQFYTKTD-UHFFFAOYSA-M CSc1ccc2c(c1)c1ccccc1c[n+]2C.[Cl-] chembl_34 4.0 4.0 gram-positive +HBUZLRBUYWIJFH-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(F)ccc21.[Cl-] chembl_34 4.0 4.0 gram-positive +FSOTWKCOWWQYNW-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(Cl)ccc21.[Cl-] chembl_34 4.0 4.0 gram-positive +BNEITVAJHYNSKP-UHFFFAOYSA-M Cc1cccc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.0 gram-positive +UBAPBEXYYRDVJR-UHFFFAOYSA-M CC(C)c1cccc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.0 gram-positive +PCLQEQBUEGLSET-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cccc(OC(F)(F)F)c21.[Cl-] chembl_34 5.0 gram-positive +OVBJTPAFWGMXNK-UHFFFAOYSA-M COc1cccc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.0 gram-positive +VULZNCDTVJFGTB-UHFFFAOYSA-M CSc1cccc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.0 4.0 gram-positive +JFXKRLWUXNVITC-UHFFFAOYSA-M Cc1cc(C)c2c(c1)c1ccccc1c[n+]2C.[Cl-] chembl_34 5.0 4.0 gram-positive +AITAURIWHCBRHF-UHFFFAOYSA-M COc1cc(OC)c2c(c1)c1ccccc1c[n+]2C.[Cl-] chembl_34 5.0 4.0 gram-positive +FASZBPYCZIJWKL-KPLYBGPNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4C)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VMYXFZBOZUMJRY-XRDPGJJGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4cccc(C)c4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JZSIBHLRIQYJGT-XRDPGJJGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(C)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XJJGHUSWOFZRBI-HQLWRNPSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 gram-positive +BEOQOPKMDUHOCQ-KLDVFCRPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BDJADAIZMRVUOT-HQLWRNPSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(Br)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XKIZHDGKURYOBP-HQLWRNPSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4F)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MUZOFMJSUXVCII-HQLWRNPSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4cccc(F)c4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZANRGVOHRIFXRN-HQLWRNPSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(F)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OXXFEDLALGHWID-IVKQTAHKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4c(Cl)cccc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SDMITBDVDMWVKP-IVKQTAHKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(Cl)cc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QGJSBPRPBVPFSC-HQLWRNPSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BGKARQPUGVZMTQ-HQLWRNPSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4cccc(Cl)c4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QBNVYXBXEKWOFO-HQLWRNPSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(Cl)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VRZQTDZMMDPLKT-MZIUNARDSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(C4CCCCC4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FZZFTJDAEYORPT-GXOBRBBJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(C)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GYTDCCHBUMYFSU-QQRHYMJTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 7.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CZWPHMHJCXKCCW-XSZXIVPMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4c(Cl)cccc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UYXIIXAAIVYEBR-QEJCOTETSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(Cl)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@]1(C)O chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OGBDHIWKYGUSAX-GXOBRBBJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VBUAMCYFPSPKEM-VLUCLJKSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccncc2)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DIGSGSFZPFJBHN-DYLMLYLBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(C)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 7.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XXYXXDKJSBXKKH-QBOSPJOVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4c(Cl)cccc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RBLAATPNBFHVNZ-QBOSPJOVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(Cl)cc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WQZZUJGNUGDBMZ-JLFAIXCWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(Cl)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JPYPYYPMBLWJOC-JLFAIXCWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O chembl_34 7.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LJHMSRBHCVGUKL-CFHAFJMOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4cccc(C)c4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GOLBNKBPAXOMPT-CAEAJUKISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4C)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DZIPMXWYWXZBHN-CFHAFJMOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(C)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JYCJFGQOHMLRAD-RFNWGSEUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 gram-positive +ALXZIIWIEBJOBG-YIBDEZHISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CLNLUYKUDZHEKY-RFNWGSEUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(Cl)cc4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WUOOXQNZRHCVST-ORHJKONPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccc(Cl)cc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZGSQOHDPGVELAW-ORHJKONPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4c(Cl)cccc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JCSSUYKNQOMLJJ-RFNWGSEUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4ccccc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CRTLBZOLUPCPPJ-RFNWGSEUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4cccc(Cl)c4)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUQRMMPKDSQSRE-UHFFFAOYSA-N COc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccccc2OC)cc1 chembl_34 4.5 [] [] [] gram-positive +KAXZZTMEUOBVJX-UHFFFAOYSA-N COc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccccc2C)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +CEFVBTWHKLXHMH-UHFFFAOYSA-N Oc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccccc2Cl)cc1 chembl_34 4.5 [] [] [] gram-positive +BRRKKGZCRCEJBD-UHFFFAOYSA-N COc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccccc2Cl)cc1 chembl_34 5.0 [] [] [] gram-negative +YIIRYOWNTQFKNF-UHFFFAOYSA-N COc1ccccc1NC(=S)NN1C(c2ccccc2)=C(c2ccccc2)OC1c1ccc(O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QXJNJMCLWBKYHE-UHFFFAOYSA-N Cc1ccccc1NC(=S)NN1C(c2ccccc2)=C(c2ccccc2)OC1c1ccc(O)cc1 chembl_34 4.0 [] [] [] gram-negative +GBDCYGBVEOEGNF-UHFFFAOYSA-N COc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccc(C)cc2)cc1 chembl_34 5.0 5.0 [] [] [] fungi +IDRQWZDEHSTDKD-UHFFFAOYSA-N COc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VWRBOWBJMFTUSR-UHFFFAOYSA-N Oc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccccc2)cc1 chembl_34 5.0 5.0 ['Flavandiols (Leucoanthocyanidins)'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MFQZFJKYPBMPFV-UHFFFAOYSA-N COc1ccc(NC(=S)NN2C(c3ccccc3)=C(c3ccccc3)OC2c2ccc(O)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PWOHYUHIIWGOMR-UHFFFAOYSA-N Cc1ccc(NC(=S)NN2C(c3ccccc3)=C(c3ccccc3)OC2c2ccc(O)cc2)cc1 chembl_34 5.0 5.0 [] [] [] fungi +AKANYEMGPLOQFE-UHFFFAOYSA-N Oc1ccc(C2OC(c3ccccc3)=C(c3ccccc3)N2NC(=S)Nc2ccc(Cl)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RUEBODAYVGBGIW-OQLLNIDSSA-N C(=N/Nc1nc(-c2ccccc2)cs1)\c1cccs1 chembl_34 5.0 [] [] [] fungi +KCZKXPSWWOMPSM-LZYBPNLTSA-N Clc1ccc(-c2csc(N/N=C/c3cccs3)n2)cc1 chembl_34 5.0 [] [] [] fungi +RRYRCCQRHOPVAG-CXUHLZMHSA-N Cc1ccc(-c2csc(N/N=C/c3cccs3)n2)cc1 chembl_34 5.0 [] [] [] fungi +FFVYHNCRUKVSEY-LZYBPNLTSA-N Fc1ccc(-c2csc(N/N=C/c3cccs3)n2)cc1 chembl_34 5.0 [] [] [] fungi +UVYXNXABFNTUAX-ZMOGYAJESA-N COC(=O)c1cc(-c2csc(N/N=C/c3cccs3)n2)ccc1OCc1ccccc1 chembl_34 5.0 [] [] [] fungi +SYSYUBDRHYPGCX-DNTJNYDQSA-N Fc1ccc(-c2csc(N/N=C/c3ccc(Cl)cc3Cl)n2)cc1 chembl_34 5.0 [] [] [] fungi +JGHFDLIBYHZMBE-DJKKODMXSA-N Clc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)c(Cl)c1 chembl_34 5.5 [] [] [] fungi +OKCPVQKYKQFHQX-DNTJNYDQSA-N Clc1ccc(-c2csc(N/N=C/c3ccc(Cl)cc3Cl)n2)cc1 chembl_34 5.0 [] [] [] fungi +FUBRCIJLCGXRGT-AWQFTUOYSA-N Cc1ccc(-c2csc(N/N=C/c3ccc(Cl)cc3Cl)n2)cc1 chembl_34 5.0 [] [] [] fungi +KLRKGFDAMWCBMO-AWQFTUOYSA-N COc1ccc(-c2csc(N/N=C/c3ccc(Cl)cc3Cl)n2)cc1 chembl_34 5.0 [] [] [] fungi +VJQRDIGOWZIBPY-XODNFHPESA-N COC(=O)c1cc(-c2csc(N/N=C/c3ccc(Cl)cc3Cl)n2)ccc1OCc1ccccc1 chembl_34 5.0 [] [] [] fungi +ZICXYGLKOWPYKM-SCIRIPTMSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccccc2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YVXNUHLPBPMNDW-RKZYIFFZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc(F)cc2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SZYAESPZFHPJRH-RKZYIFFZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc(Cl)cc2)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GNSASVHGXDZSQY-RKZYIFFZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc(Br)cc2)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IEIUIFLGKNQMFW-RKZYIFFZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc([N+](=O)[O-])cc2)[C@]1(C)O chembl_34 5.0 4.0 gram-positive +FQPPLDKAEYOMFF-ICODRBRBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc(OC)cc2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XEGYDBOOQBFPKL-LELVWTFGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc(C)cc2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FDIAMFRREPZZLT-ABCBDFDFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc(C(C)(C)C)cc2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WNKWXFUMYWYJOD-RKZYIFFZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2cccc(O)c2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JUPUDHGORSQJCG-LELVWTFGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2cccc(C)c2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LMYBAORINDVEFL-IAFNTZBTSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccccc2O)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZXEJRBRSZKVCLV-FIAFJGEZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@]1(C)O chembl_34 4.5 4.0 gram-positive +PLZRONGNYHICDK-FIAFJGEZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc([N+](=O)[O-])cc2N)[C@]1(C)O chembl_34 5.0 4.0 gram-positive +OVYROGAQJCONSN-DOGVHIQPSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccccc2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XXVSTUHYBDBNMQ-HBMYFCQUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccc(F)cc2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XBQYNGMGODZEBE-HBMYFCQUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccc(Cl)cc2)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZWEKIAGYXACFMY-HBMYFCQUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccc(Br)cc2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SCUQDKUQPGSCGO-HBMYFCQUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@]1(C)O chembl_34 4.0 4.0 gram-positive +PJWKCSHPPKDFPG-BWPLRWNWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccc(C)cc2)[C@]1(C)O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NLOBYDTVVPPSLY-HBMYFCQUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccc(O)cc2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MOVMUAZGBOVVDB-NXWJOCRNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccccc2Cl)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FNTRBMYIQIZYGI-GQDKNTFXSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)[C@]1(C)O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SZZIYQMNSPLKGR-XTLCMQTCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2cccc3ccccc23)[C@]1(C)O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JUGLMGDQNFIAAR-YVLXKLETSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccco2)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XSQVJCUDBYVXQW-UHFFFAOYSA-N Fc1ccc(-n2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +TWHGTNZSHNZAGV-UHFFFAOYSA-N Fc1ccc(-n2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KBKPWAVPSNTLOY-UHFFFAOYSA-N CC(=O)OCCn1cc(COc2ccc(-c3ccccc3)cc2)nn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NCLHXCJJGXAYKS-UHFFFAOYSA-N Fc1ccccc1-n1cc(COc2ccc(-c3ccccc3)cc2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CFHOKJPGZOSEQC-UHFFFAOYSA-N FC(F)(F)c1ccc(-n2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PQKOKHDNQSUNKI-UHFFFAOYSA-N FC(F)Oc1ccc(-n2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QCHVIYKEFBJPOV-ZDNCSJAVSA-N CCO/N=C1\C(=O)C(CCn2cc(CN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3C)nn2)c2ccccc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NXSBHKGHTBJWAQ-RRCMXBARSA-N CCO/N=C1\C(=O)C(CCn2cc(CN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3C)nn2)c2ccc(C)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SNDZJMDPYITSFV-RGINJTCGSA-N CCO/N=C1\C(=O)C(CCn2cc(CN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3C)nn2)c2ccc(Cl)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FWHAECWBPXUUAM-RGINJTCGSA-N CCO/N=C1\C(=O)C(CCn2cc(CN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3C)nn2)c2ccc(F)cc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KNIGKJMWUHHQGV-QOSQFQCFSA-N COc1c(N2CCN(Cc3cn(CCC4C(=O)/C(=N\C(N)=O)c5ccccc54)nn3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JZIZWRSJHSHCPJ-AWYAZMPSSA-N COc1c(N2CCN(Cc3cn(CCC4C(=O)/C(=N\C(N)=O)c5cc(C)ccc54)nn3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +UNBPEYKUHRORDN-SPKJYZRXSA-N COc1c(N2CCN(Cc3cn(CCC4C(=O)/C(=N\C(N)=O)c5cc(Cl)ccc54)nn3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +CTASUJKIYJAELL-SPKJYZRXSA-N COc1c(N2CCN(Cc3cn(CCC4C(=O)/C(=N\C(N)=O)c5cc(F)ccc54)nn3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +IIXJSKKKIDZWLY-QOSQFQCFSA-N COc1c(N2CCN(Cc3cn(CCC4C(=O)/C(=N\C(N)=S)c5ccccc54)nn3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LTFSGHOPPFUFOC-AWYAZMPSSA-N COc1c(N2CCN(Cc3cn(CCC4C(=O)/C(=N\C(N)=S)c5cc(C)ccc54)nn3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XLQBUTQKAOFGHG-SPKJYZRXSA-N COc1c(N2CCN(Cc3cn(CCC4C(=O)/C(=N\C(N)=S)c5cc(Cl)ccc54)nn3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WYDYFHKQGXPKHS-SPKJYZRXSA-N COc1c(N2CCN(Cc3cn(CCC4C(=O)/C(=N\C(N)=S)c5cc(F)ccc54)nn3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HFQWDWDYQPHKED-NMOHMQJOSA-N CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C chembl_34 4.0 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JSVIEVBWXRCKNF-JJCUNMEHSA-N CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JTXSLVZRQKQUSR-BBDVBUNHSA-N CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ARVLVYPQSCGSNB-KSCONERLSA-N CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(N)=O chembl_34 5.0 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OWLJLOZMTYWQND-RYUNDPDLSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)CC chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QQYBBPAXPTYXTB-JSMBZGHTSA-N CCCCCCCC(=O)N[C@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)CC chembl_34 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FGLPTSQUSHDUFI-MGOCBNNFSA-N CCCCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)CC chembl_34 6.0 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NNHIYGLQDRILNU-MFRRKDGOSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BFAAXEUMFJZCDH-JHMVEINKSA-N CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(N)=O chembl_34 5.0 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MNJMAWLSZIJHNV-UDCYVCDISA-N CCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)CC chembl_34 6.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ISOOCLTUGGPSOI-ZJMUFUSFSA-N CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QLOQRILOHRKGSA-YGPPRFHISA-N CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)CC chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XJANPHASPRUDGM-IFIIJOLGSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(N)=O)C(C)C)[C@@H](C)CC chembl_34 4.0 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DDQKAQUABSDCLK-BMGZYYRGSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)c1ccccc1)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C chembl_34 6.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OPURZNGHKDJZFH-IUUGIWIBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C chembl_34 4.0 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CZKCVNYVAOUPBS-UYEWCVHASA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(N)=O)C(C)C chembl_34 7.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CYXKPKVOEPEXKJ-GQCLGTFXSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCCO)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BTEXQMWKBLNVFR-YPDSPBKMSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CN[C@@H]6C(O)O[C@H](CO)[C@@H](O)[C@@H]6O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BTEXQMWKBLNVFR-HUFDTNCMSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CN[C@H]6C(O)O[C@H](CO)[C@@H](O)[C@@H]6O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BTEXQMWKBLNVFR-DHVHUWCUSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CN[C@H]6C(O)O[C@H](CO)[C@H](O)[C@@H]6O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LTHGIQIXJXLLBZ-RAEIOVEJSA-N CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MKRXRGXJFKIHQI-LRVUHGDQSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MKRXRGXJFKIHQI-ARYUPPDJSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DKUARKCTQMMZMS-IVKYOVFISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YUARCRDLZSAHRT-ZNZCXZIJSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CN[C@H]5C(O)O[C@H](CO)[C@H](O)[C@@H]5O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CEKGNZTXBRNPIN-RTEWCVQTSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XUHBYVQIKOCZID-NRUJYLBXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCP(=O)(O)O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JLOBNAVQYLUEAJ-RTEWCVQTSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BDEKDCCTICNGTH-JEPOTWNNSA-N CCCCCCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CN[C@H]6C(O)O[C@H](CO)[C@H](O)[C@@H]6O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QJEWGGRYXAUDEX-TVMIWGQJSA-N CCCCCCc1ccc(CN[C@@]2(C)C[C@H](O[C@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]6C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c6cc(O)c(CN[C@H]7C(O)O[C@H](CO)[C@H](O)[C@@H]7O)c(O)c6-c6cc4ccc6O)[C@H](O)c4ccc(c(Cl)c4)O5)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@H]2O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FVWJZMCBIMLLQV-ZNZCXZIJSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CN[C@H]5C(O)O[C@H](CO)[C@H](O)[C@@H]5O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GEUJESZOXKIRGY-IVKYOVFISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GBXIYTRCFCRPMB-BBBJHYDSSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(OCc4cccc(-c5ccccc5)c4C)c(Cl)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IMXLRFNQDRQRFV-ARYUPPDJSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)c(CNCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LEWMAMQHLSZSOO-DRZNWZDUSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN(C)C)c4cc(O)c(C)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QQYLPYUTENCQCN-JRMYQAMXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN(C)C)c4cc(O)c(CNCCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KTZWGOKZRPVEPY-FPRLQQQXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCN(C)C)c4cc(O)c(CNCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ORPHDWFMIUUKJM-MCDHERAVSA-N CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C1=C(CO)C(=O)O[C@]14O[C@@H]4[C@@H]23 chembl_34 6.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +SOVOCMGDFRGRKF-MCDHERAVSA-N CC1=C2[C@H]3O[C@]34CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]4[C@H]3O[C@@]23OC1=O chembl_34 5.0 ['Secoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +DIJWCRKTZVUBDY-PHJMNMFVSA-N CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C1=C(CO)C(=O)OC1=C[C@@H]23 chembl_34 4.0 ['Furanoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +STNYLQGVPSNGGH-FSLKQHLSSA-N CC1=C2C=C3[C@@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3[C@@H](O)[C@@]2(O)OC1=O chembl_34 3.0 ['Furanoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +YEKPSPBQVRVXCO-YMBUTIGBSA-N CC1(C)CCC[C@]2(C)[C@@H]1CCC1=CC3=C(CO)C(=O)O[C@]3(O)[C@H](O)[C@H]12 chembl_34 4.0 ['Furanoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +JDDAWARJXMHUIR-AVZCISJSSA-N CC1=C2[C@@H](OC1=O)C(=O)[C@H]1[C@]3(C)CCCC(C)(C)[C@H]3CC[C@@]1(O)[C@H]2O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +LMSUWCOEKCRCEB-XYOUVAGFSA-N CC1=C(C[C@H](C)O)[C@H](/C=C(C)/C=C(C)/C=C/C(=O)O)[C@@H]2C(=C1)C[C@@H](C)C(=O)[C@H]2C chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] fungi +MSPOBTULOAJOIR-DMMUAFCBSA-N CC(=O)CC1=C(C)C=C2C[C@@H](C)C(=O)[C@@H](C)[C@@H]2[C@H]1/C=C(C)/C=C(C)/C=C/C(=O)O chembl_34 4.5 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] fungi +FXFKNUWUXHNZQS-RZKJOPMQSA-M O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3C=C[C@H]4CCC[N@+]43[C@H]12.[Cl-] chembl_34 8.0 8.0 gram-positive +HGPJUQSPOHNDQN-DUTBXATMSA-N [O-][N+]1=C([C@H]2[C@@H]3CCN4CCCC/C=C\CC[C@@]5(O[C@@H]25)[C@@H]2NCCCCCCCC[C@@]23C4)c2[nH]c3ccccc3c2CC1 chembl_34 8.5 8.5 gram-positive +SAUSPGTUXTVPNY-DUTBXATMSA-N O[C@H]1[C@@H](c2nccc3c2[nH]c2ccccc23)[C@@H]2CCN3CCCC/C=C\CC[C@@]1(O)[C@@H]1NCCCCCCCC[C@]21C3 chembl_34 8.5 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VVVIBKMSBKNTIV-ZQPZTSGRSA-N O[C@H]1/C=C\[C@H]2C[C@]34CN5CCCC/C=C\CC[C@](O)(C=C(c6nccc7c6[nH]c6ccccc67)[C@@H]3CC5)[C@@H]4N2CCC1 chembl_34 8.0 8.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CGVWDOBXRFODRD-SZBQPWPOSA-N Cl.[O-][n+]1ccc2c([nH]c3ccccc32)c1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(CC/C=C\CCCCN[C@H]12)C3 chembl_34 7.0 7.0 gram-positive +TYYCWDKPXXTZAV-SZBQPWPOSA-N Cl.[O-][N+]1=C(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(CC/C=C\CCCCN[C@H]23)C4)c2[nH]c3ccccc3c2CC1 chembl_34 7.0 7.0 gram-positive +BHYPUNKJGOWKEV-QIUFVGCJSA-N O[C@@H]1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)[C@@H]1CC4)[C@H]23 chembl_34 7.5 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YCLLGOAXHSTFQF-VIRHFZLLSA-N O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@]34C=C[C@H](CCCN3[C@H]12)O4 chembl_34 7.0 9.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IJKIHZRUYVBEGK-UHFFFAOYSA-N Cn1cncc1C(=O)C1=NCCc2c1[nH]c1ccccc21 chembl_34 7.5 7.5 ['Carboline alkaloids', 'Imidazole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +GXURDNBBDXOKHM-DUTBXATMSA-N [O-][n+]1ccc2c([nH]c3ccccc32)c1[C@H]1[C@@H]2CCN3CCCC/C=C\CC[C@@]4(O[C@@H]14)[C@@H]1NCCCCCCCC[C@@]12C3 chembl_34 7.0 7.0 gram-positive +PNLHPDUORZFYSX-DUTBXATMSA-N C1=C\CC[C@]23O[C@H]2[C@@H](c2nccc4c2[nH]c2ccccc24)[C@@H]2CCN(CCCC/1)C[C@@]21CCCCCCCCN[C@H]13 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QNWBBGISMLEXSK-FHTKVFLTSA-N O[C@@H]1CC[C@@]23C[C@]45CN6CCCC/C=C\CC[C@](O)(C=C(c7nccc8c7[nH]c7ccccc78)[C@@H]4CC6)[C@@H]5N2CC[C@@H]1O[C@@]12CC[C@@H](O3)[C@@H](O)CCN1[C@@H]1[C@]3(CN4CCCC/C=C\CC[C@]1(O)C=C(c1nccc5c1[nH]c1ccccc15)[C@@H]3CC4)C2 chembl_34 9.0 9.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKUVPIGMKLIECB-UHFFFAOYSA-N Cn1cncc1C(=O)c1nccc2c1[nH]c1ccccc12 chembl_34 8.0 8.0 ['Carboline alkaloids', 'Imidazole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +SGPYLFWAQBAXCZ-RUDZPDEXSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WMZWPJLTTUCZTC-USWQBMKQSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O[C@H]8CC[C@@H](O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] chembl_34 4.0 gram-positive +NVWJODYRCFLQNU-LWWUBMQGSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] chembl_34 4.0 gram-positive +BRMKVVVHLLUSRP-WXKVZOSCSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(/C=C/C(C)=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] chembl_34 6.0 gram-positive +MBXOSNCLFJZIRG-UVASLQTPSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(/C=C/C(C)=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] chembl_34 4.0 gram-positive +NDGJGQKTUOWHJM-NKIPNZCZSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O[C@H]8CC[C@@H](O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(/C=C/C(C)=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] chembl_34 4.0 gram-positive +HSYVPCHWTWYJJS-CFBNSTTFSA-N C/C1=C\[C@@H]2C=C[C@H](C)C[C@]23OC(=O)C(=C3O)C(=O)[C@@]2(C)[C@H]3[C@H](C=C[C@H]2/C(C)=C/C[C@@H]1O)[C@@H](O)[C@@H](C)C[C@@H]3C chembl_34 4.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +PNEJWGWVXHGUHE-UVASLQTPSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(/C=C/C(C)=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)N chembl_34 6.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MNRLKHHMDUHCOO-USWQBMKQSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O[C@H]8CC[C@@H](O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)N chembl_34 6.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +AWCGFNVTZIPGNR-LWWUBMQGSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)N chembl_34 6.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YLAJZFOOMKJVGA-WXKVZOSCSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(/C=C/C(C)=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)N chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ISQUAPWABROBTA-NKIPNZCZSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O[C@H]8CC[C@@H](O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(/C=C/C(C)=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)N chembl_34 6.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JBMVFHJFFZPAJI-YIRQFRRGSA-N CC(=O)O[C@H]1CC[C@]2(C)C3=C([C@H](OC(C)=O)C[C@H]2C1(C)C)[C@]1(C)[C@@H](O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC3 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +GHQBLEWBYHWXAC-PRMUBRKNSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +DFTRGMQOYOBJLB-FKGFWEJJSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +OYHXDUWERFEPRP-GAJNJCMXSA-N CC(=O)O[C@H]1CC[C@]2(C)C3=C([C@H](O)C[C@H]2C1(C)C)[C@]1(C)[C@@H](O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC3 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YGIXGYUHDZWEHD-MYRFEEADSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +ZTTVEEHXVLTWGD-IUZZDZLRSA-N C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +KXSRWTNYHOCSFB-TVURBSCFSA-N CC(=O)O[C@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@]1(C)[C@@H](O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC3 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YENKFKJTSHOLIL-IWRNXBKVSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +QPNAEUGAZQASJW-FKJOTFDOSA-N CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CCC3=C(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +WRCXINQQYBRTRH-JBOPJBCTSA-N CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CCC3=C(CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]12C chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +TXMSDWRHMDOBBH-RZEVXVDLSA-N CO[C@@H]1C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC2 chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +TXMSDWRHMDOBBH-BBXNBKMWSA-N CO[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC2 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +WGONJMYNVMROOD-FBFSRSFHSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC2 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +KUXMNDKEYFTKBS-FBFSRSFHSA-N CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CCC3=C([C@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]12C chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +FPSBBGUSAFEFFR-ITEMVNEESA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3=O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YENKFKJTSHOLIL-NVKZTUEZSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +UBGHTOOEMRLEGM-FSUXNLBSSA-N CO[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)CC[C@H]([C@H](C)[C@H](C/C=C(\C)C(=O)O)OC(C)=O)[C@@]1(C)CC2 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +GXKWNYCHKLAQPO-QBDBURILSA-N CO[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@H](C)[C@H](C/C=C(\C)C(=O)O)OC(C)=O)[C@@]1(C)CC2 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +HHUQHJBNJSLZJF-GBJMNYASSA-N CO[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)C2=C1[C@]1(C)CC[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC2 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +OTUZGGSAOMCYNC-CRTLAZRUSA-N CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)C[C@H](OC(C)=O)[C@@]4(C)C3=CC[C@H]2C1(C)C chembl_34 6.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +NXZJPJLQVAKBTH-FKJOTFDOSA-N CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)C[C@H](O)[C@@]4(C)C3=CC[C@H]2C1(C)C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +PXBRGMAJKPPNOG-JHFAAVTGSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +RXLRLJSRXDHQCH-ASNKJFCVSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YCWGPALSXRBKTM-XGNRZNIMSA-N CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CC=C3C(=CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +JVABUELIHJXLKP-JBOPJBCTSA-N CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CC=C3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +RDQLYDRUPXDRSE-YZQFCQQCSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +CJPRYGHXZADIKU-QPJGIUAXSA-N CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +DAWUBVGAAHCLBD-LPRKFXPJSA-N C/C(=C\C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +DOGNEMJACWRRLK-SZHQHQDOSA-N CO[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]1(C)CC2 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +SSISLAMFCZQHEH-RVZKLWNBSA-N CO[C@@H]1C[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](O)C[C@H]([C@H](C)[C@H](C/C=C(\C)C(=O)O)OC(C)=O)[C@@]1(C)CC2 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +HUTJQXOETVAGRZ-HNNXBMFYSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc(-c2ccccc2)cs1 chembl_34 6.5 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +ZVHUDZLCVICRBS-KRWDZBQOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2)on1 chembl_34 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +IUJJSKHMMAYUDA-INIZCTEOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2)on1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AYQSWRLBTHAWFT-INIZCTEOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FQXMELDQECUWJO-KRWDZBQOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +NPLGDPLOUGTYDQ-INIZCTEOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +PXWABBOQBJPJCQ-KRWDZBQOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccc(Br)cc2)on1 chembl_34 7.5 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +PDVBGAXPGZAGBX-INIZCTEOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccc(Br)cc2)on1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ARIGEMHJSZEELX-KRWDZBQOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccc(F)cc2)on1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GBOLRNHUOFOCPL-INIZCTEOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccc(F)cc2)on1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RJEYULGKUZWCRC-SFHVURJKSA-N Cc1ccc(-c2cc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OCC(C)C)no2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +KQUBAMOWANFUML-KRWDZBQOSA-N Cc1ccc(-c2cc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OC(C)C)no2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BEXUSUTUEOCCFJ-KRWDZBQOSA-N Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](Cn1ccnc1)C(=O)OCC(C)C chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HNLRJMNONVKTRF-SFHVURJKSA-N Cc1cc(C(=O)N[C@@H](Cn2ccnc2)C(=O)OC(C)C)nn1-c1ccccc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +LYRIOVHCGDONCQ-IBGZPJMESA-N Cc1cc(C(=O)N[C@@H](Cn2ccnc2)C(=O)OCC(C)C)nn1-c1ccccc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +UCGBPSQGNHWRJF-KRWDZBQOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cnc(-c2ccccc2)nc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VHCWPLIPWAFAMW-SFHVURJKSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cnc(-c2ccccc2)nc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KDZJVDRFSFVKAP-IBGZPJMESA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)nc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OISYPUFEPZOYBB-INIZCTEOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc(-c2ccccc2)cs1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SLWIOPOPAFBDLJ-INIZCTEOSA-N Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](Cn1ccnc1)C(=O)OC(C)C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HMDVPRQWEUIPAD-KRWDZBQOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)s1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LNRCEIGFRQRQSK-INIZCTEOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)o1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +IYOMOVZEIWPYSJ-KRWDZBQOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)o1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ALXQYVMNPIAHLL-HNNXBMFYSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1coc(-c2ccccc2)n1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +XAMORUDPAZIYIL-INIZCTEOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1coc(-c2ccccc2)n1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +GXIMOGHICAZEKA-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1N chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +KNBBUGPKQLWZBP-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +SIOUJUIRERWJEI-UHFFFAOYSA-N N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1NC(=O)c1ccc(C(=O)c2ccccc2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +ZABAXCUWQKTPNP-AZSLRGECSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNc1c2ccccc2nc2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 5.0 5.0 6.0 4.0 [] [] ['Alkaloids'] fungi +NVJNZHKZHHWTRS-AZSLRGECSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +TVGYPHZESOKXBK-PVGXKDMPSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(B(O)O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +JWYQJCGQMXTSPS-RDPZKNQHSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 4.5 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MDYIZLIRLXBEHO-GHBBCDLTSA-N NCCCC[C@H](NC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 5.0 5.0 4.5 5.0 [] [] ['Alkaloids'] gram-positive +UFSDTIPJYKOYKV-HEUJYRTOSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNc1c2ccccc2nc2ccccc12)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 6.0 5.0 4.5 5.0 [] [] [] gram-positive +MVQFEXPVIJKNMG-HEUJYRTOSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNc1c2ccccc2nc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 5.0 6.0 6.0 4.0 [] [] [] fungi +KMFQITXHEAXSBB-RDPZKNQHSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)c1ccc(B(O)O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)c1ccc(B(O)O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 4.5 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UVVJQAFBPLRTJZ-AWNCFFLMSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)c1ccc(B(O)O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)c1ccc(B(O)O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 4.5 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UQELRDUOFWQHNE-PVGXKDMPSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 4.5 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZHSHUTZGMHLNCX-PVGXKDMPSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 5.0 4.0 [] [] ['Alkaloids'] fungi +PRCBZVFWSHXOCG-PVGXKDMPSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 4.5 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NVVLFXIQSFXLIE-PVGXKDMPSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 4.5 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CHLFILXYBHJDQT-RDPZKNQHSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 4.5 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PTGSHDSFTFNWCL-PVGXKDMPSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 4.0 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +IOZQYXPGVPSVBH-PVGXKDMPSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +RDNIGUSUCGLIAP-RDPZKNQHSA-N NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +ISHAAAOVRMCRMK-AWNCFFLMSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)c1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 5.0 4.5 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UMLZRKYXYVWMLQ-AWNCFFLMSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(B(O)O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 4.0 4.0 4.5 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BTVCFUJYDBEEBO-UHFFFAOYSA-N CCCCCCCCCCNCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +NECKEQIBNFHBPZ-UHFFFAOYSA-N CCCCCCCCCCCCNCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +RKVFGOSQNBSOGB-UHFFFAOYSA-N CCCCCCCCCCCCCCNCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +RGUCBEFVOXUBFX-KKUCYLEMSA-N CCCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DFEINBRRTFYPQB-KOEMQTGPSA-N CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IQLZHIIINCHIKY-WTGCUDKFSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CKDFRDHKAFMLTP-DMSHMRJFSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MGASGDPBXKUSKO-DMYHZWNQSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QKTORMYLLAWGLE-QUGLTGIHSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AMOWTOQDROFIIR-ALESKEBOSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZVVRUVGEGUZQHF-VJELORCESA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XFLITHUTYMWBHX-JSUGFBHPSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OMUIAOLMXWVTMN-NTKLWUIDSA-N CC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XRBFWBMDMQIAQF-NXTQNNBRSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KSIYYZMOCJECOE-PKQFKAFHSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NOIVXJPNCYFKMX-XGYPAUMQSA-N CCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DRHFCEIZVVAMEH-GZQYODANSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XTCWWIBVCPEGJS-GZQYODANSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IFOMJXUICMRPKC-HAUJRGAMSA-N CCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCC[C@@H](C)CC)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CQLCVUOURZVYSE-DWPOUDBJSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IEGKXZISTLHOJK-VFSYFFBDSA-N CC(C)CCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IGZOTOYZJGHBOQ-XGYPAUMQSA-N CCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VTNUBRNXGUOHGX-SSWRVQTPSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XDJYMJULXQKGMM-HHAJOKTESA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 4.0 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KCWFUPFWWUHXDF-UXEPZERKSA-N CC[C@H](C)CCC(O)CC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XRBFWBMDMQIAQF-HAVZADIHSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IQXWNYOZZBBXPI-UHFFFAOYSA-M Cc1ccc(-c2ccc3c(c2)c2ccccc2c[n+]3C)cc1.[Cl-] chembl_34 5.0 gram-positive +GBRGGLIQIOAJDL-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(-c3ccccc3)ccc21.[Cl-] chembl_34 5.0 gram-positive +LBLSTNLKOLQBAD-UHFFFAOYSA-M COc1ccc(-c2ccc3c(c2)c2ccccc2c[n+]3C)cc1.[Cl-] chembl_34 5.0 gram-positive +GNMMIDLNNNVOGD-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(-c3ccc(C(F)(F)F)cc3)ccc21.[Cl-] chembl_34 5.0 gram-positive +MRXMDNDMPBVEKV-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(-c3ccc(-c4ccccc4)cc3)ccc21.[Cl-] chembl_34 5.0 gram-positive +UBIFSOISLPSLPC-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(-c3ccc(OC(F)(F)F)cc3)ccc21.[Cl-] chembl_34 5.0 gram-positive +OKFYSUDNIZYVTJ-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(-c3cccc(C(F)(F)F)c3)ccc21.[Cl-] chembl_34 5.0 gram-positive +YSUAIVAYKDTIJF-UHFFFAOYSA-M C[n+]1cc2ccccc2c2cc(-c3ccccc3C(F)(F)F)ccc21.[Cl-] chembl_34 4.0 gram-positive +SBUFGIFHDYPLOP-UHFFFAOYSA-M Cc1cc(-c2ccccc2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 6.0 gram-positive +SYYSKAMPGNCWFZ-UHFFFAOYSA-M Cc1ccc(-c2cc(C)c3c(c2)c2ccccc2c[n+]3C)cc1.[Cl-] chembl_34 6.0 gram-positive +BNOITCGTTJDDJZ-UHFFFAOYSA-M COc1ccc(-c2cc(C)c3c(c2)c2ccccc2c[n+]3C)cc1.[Cl-] chembl_34 5.0 gram-positive +BEVLURDXZRIWRD-UHFFFAOYSA-M Cc1cc(-c2ccc(C(F)(F)F)cc2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 7.0 gram-positive +BFNUYJNLETXZMY-UHFFFAOYSA-M Cc1cc(-c2ccc(-c3ccccc3)cc2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 7.0 gram-positive +PITGNKRVKYOPMC-UHFFFAOYSA-M Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 7.0 gram-positive +GZQJYPSWAUJPKN-UHFFFAOYSA-M Cc1cc(-c2cccc(C(F)(F)F)c2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 6.0 gram-positive +VDTVWHCVQUMDHL-UHFFFAOYSA-M Cc1cc(-c2ccccc2C(F)(F)F)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 6.0 gram-positive +TXDBGORAVDPHKD-UHFFFAOYSA-M COc1cc(-c2ccccc2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.0 gram-positive +LVKZJPIJTZTXSF-UHFFFAOYSA-M COc1cc(-c2ccc(C)cc2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.0 gram-positive +YXOFUKHGSGZOCT-UHFFFAOYSA-M COc1ccc(-c2cc(OC)c3c(c2)c2ccccc2c[n+]3C)cc1.[Cl-] chembl_34 5.0 gram-positive +MLHGGNXBLHLXLK-UHFFFAOYSA-M COc1cc(-c2ccc(C(F)(F)F)cc2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.5 gram-positive +MYPKEJRZLPVSOC-UHFFFAOYSA-M COc1cc(-c2ccc(-c3ccccc3)cc2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.5 gram-positive +UDBFEYLNWUACSG-UHFFFAOYSA-M COc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.0 gram-positive +YQYSWWXFTMADCY-UHFFFAOYSA-M COc1cc(-c2cccc(C(F)(F)F)c2)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.0 gram-positive +HIAZXGUQJNMWIO-UHFFFAOYSA-M COc1cc(-c2ccccc2C(F)(F)F)cc2c3ccccc3c[n+](C)c12.[Cl-] chembl_34 5.0 gram-positive +JIWQHKBRQGVVBE-WJTDDFOZSA-N CN1CCC(=NNc2nc(-c3ccccc3)c(/N=N/c3ccccc3)s2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YQDALAKUDWUSLU-SHHOIMCASA-N Cc1ccc(/N=N/c2sc(NN=C3CCN(C)CC3)nc2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JDWWAUOJBJXNMG-SHHOIMCASA-N COc1ccc(/N=N/c2sc(NN=C3CCN(C)CC3)nc2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +IJAMQRHSFLFUNM-SHHOIMCASA-N CN1CCC(=NNc2nc(-c3ccccc3)c(/N=N/c3ccc(Cl)cc3)s2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FJVMOJQUJCYIMK-WJTDDFOZSA-N CN1CCC(=NNc2nc(-c3ccccc3)c(/N=N/c3ccc([N+](=O)[O-])cc3)s2)CC1 chembl_34 5.0 fungi +ANLYRRNZRQAVAR-CZIZESTLSA-N Cc1nc(NN=C2CCN(C)CC2)sc1/N=N/c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WQBNABGTEMGVBW-XUTLUUPISA-N Cc1ccc(/N=N/c2sc(NN=C3CCN(C)CC3)nc2C)cc1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +WBHQYVHXXZTLHM-QZQOTICOSA-N Cc1ccccc1/N=N/c1sc(NN=C2CCN(C)CC2)nc1C chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +QHZAQJFTLRNCKS-XUTLUUPISA-N COc1ccc(/N=N/c2sc(NN=C3CCN(C)CC3)nc2C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SSNXYPIUSUMSKU-XUTLUUPISA-N Cc1nc(NN=C2CCN(C)CC2)sc1/N=N/c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SPPJYCYZORXAKJ-QZQOTICOSA-N Cc1nc(NN=C2CCN(C)CC2)sc1/N=N/c1ccccc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +NJQXPOALIVYQQN-QZQOTICOSA-N Cc1nc(NN=C2CCN(C)CC2)sc1/N=N/c1cccc(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QGRIDMGLDYLWLW-CZIZESTLSA-N Cc1nc(NN=C2CCN(C)CC2)sc1/N=N/c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 fungi +UVPAUGCONVGTFT-QURGRASLSA-N Cc1nc(NN=C2CCN(C)CC2)sc1/N=N/c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +ADGRFUVETIORNH-XMHGGMMESA-N CN1CCC(=NNC2=NC(=O)/C(=N\Nc3ccccc3)S2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JIAAAHZWAPPEIF-XSFVSMFZSA-N CN1CCC(=NNC2=NC(=O)/C(=N\Nc3ccc(Cl)cc3)S2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JDNPZBNAQFXSRE-XSFVSMFZSA-N CN1CCC(=NNC2=NC(=O)/C(=N\Nc3cccc(Cl)c3)S2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IAZLVUHVEYCOLX-XMHGGMMESA-N CN1CCC(=NNC2=NC(=O)/C(=N\Nc3ccc([N+](=O)[O-])cc3)S2)CC1 chembl_34 4.0 fungi +RVEFLPWSRYGYOL-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ILWBKMKLQSOCPN-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)n1cnc2ccccc21 chembl_34 5.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JROMRQKWMIBUED-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)n2c(Cl)nc3ccccc32)cc1 chembl_34 5.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QXFZYVGVQKOOIO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)n2c(Cl)nc3ccccc32)cc1 chembl_34 5.0 6.0 gram-negative +KSFOQDKEAQBKQD-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)n2ncc3ccccc32)cc1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HQYVCDKPYHJSML-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)n1ncc2ccccc21 chembl_34 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DWAWXHFBKCPOFB-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)n2ncc3ccccc32)cc1 chembl_34 5.0 6.0 gram-negative +YCYAVKRCFBQVNS-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)n2ncc3cc([N+](=O)[O-])ccc32)cc1 chembl_34 5.0 6.0 gram-negative +ZYKNEDVWRFISSA-UHFFFAOYSA-N O=[N+]([O-])c1ccc2c(cnn2S(=O)(=O)c2ccc(Cl)cc2)c1 chembl_34 5.0 6.0 gram-negative +YQGOZXKEYZZVKC-UHFFFAOYSA-N CCOc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FDUGKJWTADVGHP-UHFFFAOYSA-N CCOc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 chembl_34 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LDUSWFHFZOAOFW-UHFFFAOYSA-N O=S(=O)(c1ccc(Cl)cc1)n1c(Cl)nc2ccccc21 chembl_34 6.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RFXBNKGBGHNQJL-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Nc2nccs2)cc1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +NFVXLHJYXFZJIL-UHFFFAOYSA-N CCOc1ccc2nc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 chembl_34 5.0 6.0 gram-negative +XVGSGFQWZGJBDI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)n2c(Cl)nc3cc(Br)c(Br)cc32)cc1 chembl_34 5.5 6.0 gram-negative +KDIHYKMXCLCULD-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)n2c(Cl)nc3cc(Br)c(Br)cc32)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +YBXYWOXGCPZQIZ-UHFFFAOYSA-N O=S(=O)(Nc1nccs1)c1ccc(Cl)cc1 chembl_34 5.5 6.0 [] [] [] gram-negative +DWSQCPDKVAOELA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)n2ncc3cc([N+](=O)[O-])ccc32)cc1 chembl_34 5.0 7.0 gram-negative +OKZXIOYOLYQTLU-UHFFFAOYSA-N COc1ccc(-c2cn(Cc3cccc(B(O)O)c3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NJNIEGIBOKNEGO-UHFFFAOYSA-N [N-]=[N+]=NCc1cccc(B(O)O)c1 chembl_34 6.0 gram-negative +ZNRGSYUVFVNSAW-UHFFFAOYSA-N O=[N+]([O-])c1cccc(B(O)O)c1 chembl_34 5.0 gram-negative +ZZNKKJQEANOWCQ-UHFFFAOYSA-N COc1cc2c(c(O)c1C(C)=O)C(=O)CC(C)(C)O2 chembl_34 6.0 6.0 ['Merohemiterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +QWDBLAFTHZKKSX-UHFFFAOYSA-N COc1cc(O)c2c(c1C(C)=O)OC(C)(C)C=C2 chembl_34 6.0 6.0 [] [] ['Polyketides'] gram-positive +JPHRWMIBMBVHII-JSGCOSHPSA-N COc1cc2c(c(OC)c1C(C)=O)[C@H](O)[C@H](O)C(C)(C)O2 chembl_34 6.0 5.0 ['Merohemiterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +FNBRRJMBTVMTJT-JSGCOSHPSA-N COc1cc(OC)c2c(c1C(C)=O)OC(C)(C)[C@@H](O)[C@H]2O chembl_34 6.0 6.0 [] [] ['Polyketides'] gram-positive +FNBRRJMBTVMTJT-TZMCWYRMSA-N COc1cc(OC)c2c(c1C(C)=O)OC(C)(C)[C@H](O)[C@@H]2O chembl_34 6.0 6.0 [] [] ['Polyketides'] gram-positive +VDEMYFZESGTBQM-UHFFFAOYSA-N COc1cc(OS(=O)(=O)C(F)(F)F)c2c(c1C(C)=O)OC(C)(C)C=C2 chembl_34 7.0 6.0 [] [] ['Polyketides'] gram-positive +VGUDXZMFJGEQIG-UHFFFAOYSA-N COc1c(Br)c(OC)c2c(c1C(C)=O)OC(C)(C)C(OC)C2Br chembl_34 6.0 6.0 [] [] ['Polyketides'] gram-positive +QTISQBZFCNUZBT-UHFFFAOYSA-N COc1c(Cl)c(OC)c2c(c1C(C)=O)OC(C)(C)C(OC)C2Cl chembl_34 7.0 6.0 [] [] ['Polyketides'] gram-positive +YQTBDIINFUTVKB-UHFFFAOYSA-N COc1c(F)c(OC)c2c(c1C(C)=O)OC(C)(C)C(OC)C2F chembl_34 6.0 6.0 [] [] ['Polyketides'] gram-positive +DYFJTHKGNCSRJG-UHFFFAOYSA-N COc1c(Cl)c(O)c2c(c1C(C)=O)OC(C)(C)C(OC)C2Cl chembl_34 6.0 6.0 [] [] ['Polyketides'] gram-positive +UEONWFOAVQSBSL-UHFFFAOYSA-N COc1c(Br)c(OC)c(C(C)=O)c2c1C=CC(C)(C)O2 chembl_34 6.0 6.0 [] [] ['Polyketides'] gram-positive +BYWWNDLILWPPJP-REXWONOSSA-N CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1C chembl_34 6.0 ['3-Spirotetramic acids', 'Erythromycins'] ['Macrolides', 'Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GEWLYFZWVLXQME-MRXNPFEDSA-N CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O chembl_34 4.5 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] fungi +XLQDKTWMYYKFNS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cc(C3CC3)no2)cc1 chembl_34 5.0 5.0 gram-positive +YXOTZSLZUPKOQG-UHFFFAOYSA-N COc1cc2nccc(Nc3ccc(C)cc3)c2cc1OCc1ccc(C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JBHZKWDHCDMKLT-UHFFFAOYSA-N COc1cc2nccc(Nc3ccc(C)cc3)c2cc1OCc1ccc(C(F)(F)F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CVHFQOKPIVOSCL-UHFFFAOYSA-N COc1cc2nccc(Nc3cccc(C(F)(F)F)c3)c2cc1OCc1ccc(C(F)(F)F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +BPGPLFCFCZLNKQ-UHFFFAOYSA-N COc1cc2nccc(Nc3ccc(C(F)(F)F)cc3)c2cc1OCc1ccc(C(F)(F)F)cc1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +JGXVITJTFVYRMJ-UHFFFAOYSA-N COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1OCc1ccc(C(F)(F)F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KOJIDCHMDAPWHQ-UHFFFAOYSA-N COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1OCc1ccc(C(C)C)cc1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +XDFLUOQTTBYOTL-UHFFFAOYSA-N COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1OCc1ccccc1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SNBBCBMCWIYBEU-UHFFFAOYSA-N COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOc1ccccc1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +OENQVUWFZUAMDV-UHFFFAOYSA-N c1ccc2c(c1)N=C(c1cc3ccccc3o1)CC(c1cccc3ccccc13)S2 chembl_34 5.0 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +OAYGMUGBKWWPOD-UHFFFAOYSA-N Fc1ccccc1C1CC(c2cc3cc(Br)ccc3o2)=Nc2ccccc2S1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IAZZETSMNRLLIS-UHFFFAOYSA-N Brc1ccc2oc(C3=Nc4ccccc4SC(c4cccc5ccccc45)C3)cc2c1 chembl_34 5.0 4.5 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BJAIYWQZIILQTR-UHFFFAOYSA-N O=[N+]([O-])c1ccc2oc(C3=Nc4ccccc4SC(c4ccccc4F)C3)cc2c1 chembl_34 5.5 5.5 7.0 fungi +VINDCPAZBVLOEA-UHFFFAOYSA-N O=[N+]([O-])c1ccc2oc(C3=Nc4ccccc4SC(c4cccc5ccccc45)C3)cc2c1 chembl_34 7.0 4.0 6.0 gram-positive +MFPMKKGWHWZBNW-UHFFFAOYSA-N O=[N+]([O-])c1cccc(C2CC(c3cc4cc(Br)ccc4o3)=Nc3ccccc3S2)c1 chembl_34 6.0 6.5 fungi +BYEDYETXBGVTBO-TWKMMLHNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2ccccc2)[C@]1(C)O chembl_34 4.0 gram-positive +XFNQDDLVIUHZOK-QLARFQNKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2ccc(F)cc2)[C@]1(C)O chembl_34 5.0 gram-positive +OKBPZIDYXWVEOB-QLARFQNKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2ccc(Cl)cc2)[C@]1(C)O chembl_34 4.5 gram-positive +FIOSVQMIDZCIAW-QLARFQNKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2ccc(Br)cc2)[C@]1(C)O chembl_34 5.0 4.0 gram-positive +CERDSCRWEXVLSC-JUZZYBHVSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2ccc(C)cc2)[C@]1(C)O chembl_34 5.0 4.0 gram-positive +PBDNAITXHDJFTL-QLARFQNKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2ccccc2Cl)[C@]1(C)O chembl_34 5.0 gram-positive +PYKWCVYIJYAYND-QJIYOYMFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2ccc(Cl)cc2Cl)[C@]1(C)O chembl_34 4.5 gram-positive +KSXFUMGHDNBGOU-YRFWKOTKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2cccc3ccccc23)[C@]1(C)O chembl_34 4.5 gram-positive +RPEPIOKICRUBIH-NMJMTEMHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc([N+](=O)[O-])cc2)[C@]1(C)O chembl_34 6.0 4.0 gram-positive +DZHCJKGUDKSPON-YIHJNISJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@]1(C)O chembl_34 5.5 4.0 gram-positive +IGSZMSQKWKVOLC-YIHJNISJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc([N+](=O)[O-])cc2N)[C@]1(C)O chembl_34 5.5 4.0 gram-positive +DWOJLTASAZDBTE-CGJWKROWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)c2ccc(C3CCCCC3)cc2)[C@]1(C)O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OXINUBPSWBEDBD-GVRQZTCISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@]1(C)O chembl_34 5.0 4.0 gram-positive +KIKDHWPKYZRBKR-IPWJMNCOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)/C=C/c2ccco2)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VGBLIHVDCLXJOM-MRAHZUPESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2ccc(C)cc2)[C@]1(C)O chembl_34 5.0 gram-positive +ZOFFIDNPEIRIBB-INNYJYQGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCNC(=O)C#Cc2cccc3ccccc23)[C@]1(C)O chembl_34 5.0 gram-positive +SRHRLMIJSMSKRB-CUZQQZGFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CESZSCMZQIWLQY-KMBQMOQZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CJPLMXOWZZCYHJ-QHCPKHFHSA-N O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IQFWINWIWKEQME-UHFFFAOYSA-N BrCCCOCc1c(-c2ccccc2)nc2sc3ccccc3n12 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GYBVFJNVJALZSP-UHFFFAOYSA-N BrCCCCCOCc1c(-c2ccccc2)nc2sc3ccccc3n12 chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +TZCSLSUHWUUWFZ-UHFFFAOYSA-N BrCCCCCCCCCCOCc1c(-c2ccccc2)nc2sc3ccccc3n12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BGCWQTNMAGWWDV-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCOCc1c(-c2ccccc2)nc2sc3ccccc3n12 chembl_34 5.0 5.0 5.0 fungi +MVNRMYUHIBTTQU-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCCOCc1c(-c2ccccc2)nc2sc3ccccc3n12 chembl_34 5.0 5.0 4.5 gram-positive +GYAVDOVUAFCBTA-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCCCCCCCOCc1c(-c2ccccc2)nc2sc3ccccc3n12 chembl_34 5.0 5.0 4.0 gram-positive +VIADFGROHQXYRD-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCn3c([N+](=O)[O-])cnc3C)n12 chembl_34 4.0 5.0 4.0 gram-negative +XKCYWIQQOMMBKE-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCCCCCCn3c([N+](=O)[O-])cnc3C)n12 chembl_34 4.0 4.0 4.0 fungi +SXYFGPIVDOWRHT-UHFFFAOYSA-N O=[N+]([O-])c1cn(CCCOCc2c(-c3ccccc3)nc3sc4ccccc4n23)cn1 chembl_34 5.0 5.0 4.0 gram-positive +GPUYERRPOJJZDX-UHFFFAOYSA-N O=[N+]([O-])c1cn(CCCCCOCc2c(-c3ccccc3)nc3sc4ccccc4n23)cn1 chembl_34 4.0 4.0 4.5 fungi +XXDDDDFAIXFXDQ-UHFFFAOYSA-N O=[N+]([O-])c1cn(CCCCCCCCCCOCc2c(-c3ccccc3)nc3sc4ccccc4n23)cn1 chembl_34 4.0 4.0 4.0 fungi +YVTPBJFFBLHKSE-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCn3cnc([N+](=O)[O-])c3)n12 chembl_34 4.0 4.0 4.0 fungi +VYTDPZCYTHZMJH-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCCCCCCn3cnc([N+](=O)[O-])c3)n12 chembl_34 4.0 4.0 4.0 fungi +PAPAJKKOJRASMW-UHFFFAOYSA-N c1ccc(-c2nc3sc4ccccc4n3c2COCCCn2cncn2)cc1 chembl_34 5.0 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UDTKKFBRVFUYNQ-UHFFFAOYSA-N c1ccc(-c2nc3sc4ccccc4n3c2COCCCCCn2cncn2)cc1 chembl_34 4.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VGPOPHHVEAJNHY-UHFFFAOYSA-N c1ccc(-c2nc3sc4ccccc4n3c2COCCCCCCCCCCn2cncn2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +LETGMBPANXQFLR-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCCCCCCn3cncn3)n12 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OSERKVUUCFXBKS-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCn3c(C)cnc3[N+](=O)[O-])n12 chembl_34 4.0 3.0 4.0 fungi +YFUVXXNFICAVGY-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCn3cnc([N+](=O)[O-])c3)n12 chembl_34 3.5 4.0 4.0 fungi +KPOJVOWMOXWDKT-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCBr)n12 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XDKGWNSWARXIAY-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCn3cncn3)n12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +YAKLHFHLIXUXAL-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCn3cncn3)n12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +LLPZDVACNHQSNS-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCBr)n12 chembl_34 5.0 3.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KUDJAXLNCIIJOA-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCCCCCCBr)n12 chembl_34 4.5 3.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZALVOXIZJOLCJY-QNDBJLARSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QCZNDYADLNRYRX-FWYGZVHJSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CJQBRSWVEANPEA-NMKVRTCCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCNc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JYQYWBAVCFBREN-NMKVRTCCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LVJIHSRPGBMNGD-NMKVRTCCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCSc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VYSQKWRKDVFSQD-NMKVRTCCSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3ccc4cccnc4c3)C(=O)O[C@]12C chembl_34 8.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NBLYOSNCIGYOSG-HONCCKAWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cncc4ccccc34)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IFJKACSYBMSQLU-SIRFHFDHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cncc4ccc(C)cc34)C(=O)O[C@]12C chembl_34 5.5 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QUOAEOGZROANPP-IIKVRMMUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cncc4ccc(OC)cc34)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XVTBSRUYVYKGBZ-LOLZCLQZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cncc4ccc(OCc5ccccc5)cc34)C(=O)O[C@]12C chembl_34 5.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IMHUHRAJJSOCBA-QXUWWHHFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cncc4ccc(-c5ccccc5)cc34)C(=O)O[C@]12C chembl_34 5.5 6.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +NPRAVRTUBIAJSK-SIRFHFDHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cncc4cc(C)ccc34)C(=O)O[C@]12C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LJZJJKQVOWADIL-IIKVRMMUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cncc4cc(OC)ccc34)C(=O)O[C@]12C chembl_34 5.5 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZQHZFLUWWMZBCV-LOLZCLQZSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cncc4cc(OCc5ccccc5)ccc34)C(=O)O[C@]12C chembl_34 5.5 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MVEKHJSBWMJTNJ-ZAWHAJPISA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NMJKSLGZBCDYDB-HIAMPKEOSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C/c3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PKQVYJOPUCLLCD-UHFFFAOYSA-N O=C(NO)c1ccc(-c2cccc3ccccc23)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ALKRYPVLWJXNLO-UHFFFAOYSA-N COCCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CC(=O)OC)c1ccccc12 chembl_34 5.0 gram-positive +QBZPGVMECXYQJL-UHFFFAOYSA-N COc1cc(C(=O)OCCn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CIBIOVALEVZLAW-UHFFFAOYSA-N O=C(CCN1CCOCC1)NNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +NLRVCTAQYTWYQX-UHFFFAOYSA-N O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PYSKVSQHZLLQFB-UHFFFAOYSA-N NNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +CNRUAAMVDCNHHX-UHFFFAOYSA-N CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccc(C)o1 chembl_34 5.0 [] [] [] gram-positive +HHBRJAZKAZSEBR-UHFFFAOYSA-N COc1cc(C(=O)OCCCn2c(=O)c3c(nc(N4CCN(CCO)CC4)n3C)n(C)c2=O)cc(O)c1OC chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ISBRVEVNKOXBII-FSJBWODESA-N Cc1nc(-c2cccc(Cl)c2)ccc1C(=O)N/N=C/c1ccc(Cl)cc1 chembl_34 6.0 6.0 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WDWYQMKEJKTXIU-ZMOGYAJESA-N COc1ccc(/C=N/NC(=O)c2ccc(-c3cccc(Cl)c3)nc2C)cc1OC chembl_34 5.0 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-negative +REYOZFFLPDFTTB-DHRITJCHSA-N COc1cc(/C=N/NC(=O)c2ccc(-c3cccc(Cl)c3)nc2C)cc(OC)c1OC chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +LCZXJRFYXHLVAO-BHGWPJFGSA-N Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)N/N=C/c1ccc(Cl)cc1Cl chembl_34 5.5 6.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LRJYIHCFJPGKOX-DHRITJCHSA-N COc1cc(/C=N/NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2C)cc(OC)c1OC chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +HKKAMHFQWPRADQ-WSDLNYQXSA-N Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)N/N=C/c1ccc(O)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +HTZDZULHQCMXOW-YDZHTSKRSA-N COc1ccc(/C=N/NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2C)cc1 chembl_34 5.5 6.0 5.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CPXGRGAQHDSFKC-FSJBWODESA-N COc1cccc(/C=N/NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2C)c1O chembl_34 6.0 6.0 5.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HMQYLLJHEKTZQY-ZMOGYAJESA-N COc1ccc(OC)c(/C=N/NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2C)c1 chembl_34 6.0 6.0 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BUPHDXSGBQLIBT-YDZHTSKRSA-N COc1ccc(/C=N/NC(=O)c2ccc(-c3cccc(Cl)c3)nc2C)cc1 chembl_34 5.0 5.0 5.5 6.0 [] [] ['Alkaloids'] acid-fast +TVKBSKUPCJFLTK-ZMOGYAJESA-N COc1ccc(OC)c(/C=N/NC(=O)c2ccc(-c3cccc(Cl)c3)nc2C)c1 chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +KKGAAEPYTZOIEZ-ODCIPOBUSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1c[nH]c2cc(Cl)ccc2c1=O chembl_34 5.0 5.0 5.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NIAFKZVLNZNVLO-QPJQQBGISA-N O=C(N/N=C/c1ccc(Cl)cc1Cl)c1c[nH]c2cc(Cl)ccc2c1=O chembl_34 6.0 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UWLMVZAPLFFSMN-ZVBGSRNCSA-N Cc1ccc(/C=N/NC(=O)c2c[nH]c3cc(Cl)ccc3c2=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DTZGHZQAGYPYTI-LSFURLLWSA-N COc1ccc(/C=N/NC(=O)c2c[nH]c3cc(Cl)ccc3c2=O)cc1OC chembl_34 5.5 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MWYOWMQUKNEDIS-ODCIPOBUSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1c[nH]c2ccc(Cl)cc2c1=O chembl_34 5.0 6.0 4.5 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WUWNPHFTCWVJII-QPJQQBGISA-N O=C(N/N=C/c1ccc(Cl)cc1Cl)c1c[nH]c2ccc(Cl)cc2c1=O chembl_34 5.0 6.0 4.5 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NSNBDTILNRIYKZ-ODCIPOBUSA-N O=C(N/N=C/c1ccc(F)cc1)c1c[nH]c2ccc(Cl)cc2c1=O chembl_34 5.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FENFAUUWPYFXNQ-LSFURLLWSA-N COc1ccc(/C=N/NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1OC chembl_34 5.0 6.0 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LPVZXEBBTLXSCG-NUGSKGIGSA-N COc1cc(/C=N/NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc(OC)c1OC chembl_34 5.0 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QIHCQLKGEISMCZ-BHGWPJFGSA-N Cc1nc(-c2cccc(Cl)c2)ccc1C(=O)N/N=C/c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FVOHMNGYJIVKNN-FSJBWODESA-N Cc1nc(-c2cccc(Cl)c2)ccc1C(=O)N/N=C/c1ccc(F)cc1 chembl_34 6.0 [] [] [] acid-fast +JOHATVRYMSWLPF-YDZHTSKRSA-N Cc1ccc(/C=N/NC(=O)c2ccc(-c3cccc(Cl)c3)nc2C)cc1 chembl_34 6.0 [] [] [] acid-fast +SWBRDBVVXTXLOD-FSJBWODESA-N Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)N/N=C/c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DNVDJKAKHHXRMP-FSJBWODESA-N Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)N/N=C/c1ccc(F)cc1 chembl_34 5.0 [] [] [] acid-fast +CDOUAHOHBZILPN-YDZHTSKRSA-N Cc1ccc(/C=N/NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2C)cc1 chembl_34 4.0 [] [] [] acid-fast +ZTAOMCSDRDVPKI-ZMOGYAJESA-N COc1ccc(/C=N/NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2C)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YKNGRKPRUIVNKA-ODCIPOBUSA-N O=C(N/N=C/c1ccc(F)cc1)c1c[nH]c2cc(Cl)ccc2c1=O chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SZKFQMXSRMYVBH-NUGSKGIGSA-N COc1cc(/C=N/NC(=O)c2c[nH]c3cc(Cl)ccc3c2=O)cc(OC)c1OC chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LEOPIZYNDTZJBS-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1cn(C(=O)c2sc3ccc(F)cc3c2Cl)c2ccccc12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WARWFKLNDACFHZ-UHFFFAOYSA-N O=C(Nn1c(-c2ccccc2Cl)nc2ccccc2c1=O)c1sc2ccccc2c1Cl chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LVYLZHZTMJYJHP-UHFFFAOYSA-N O=C(Nn1c(-c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O)c1sc2ccccc2c1Cl chembl_34 5.0 acid-fast +HAZVJCOSUSCPON-UHFFFAOYSA-N Cc1cc(-n2nc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)c2cccc(C(F)(F)F)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HXRVPFVVOIXHEB-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 8.0 [] [] [] acid-fast +HTLSKHWPRPPXGD-UHFFFAOYSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)C(Cl)C1c1ccc(Cl)cc1 chembl_34 5.0 acid-fast +GVXWPPALUGSXOV-UHFFFAOYSA-N COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 chembl_34 8.0 acid-fast +ABKFFFCFHQOJFF-ITYLOYPMSA-N CC1=NN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)C(=O)/C1=N\Nc1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IZAFKSYWKVIRTA-UHFFFAOYSA-N CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QOLVLZFCWGJYRA-UHFFFAOYSA-N Fc1ccc(-c2nnc(-c3n[nH]cc3-c3ccc(Cl)cc3)o2)cc1 chembl_34 5.0 [] [] [] acid-fast +ZLJNFTMUHVIVQA-UHFFFAOYSA-N Cc1cc(-n2nc(C(=O)NCC(F)(F)F)cc2-c2cccnc2)c2cccc(C(F)(F)F)c2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QTKZHZSJRZEUMS-ITYLOYPMSA-N CC1=NN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)C(=O)/C1=N\Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QGAMVYNDNQDMJF-UHFFFAOYSA-N N#Cc1ccc(-c2nnc(-c3n[nH]cc3-c3ccc(Cl)cc3)o2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +LPJIWKMDUUZZII-MOPGFXCFSA-N O[C@H](C1=NC[C@H](c2c[nH]c3cc(Br)ccc23)N1)c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 4.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +YFOAHBJMHACINK-UHFFFAOYSA-N O=C(C1=NC(c2c[nH]c3cc(Br)ccc23)CN1)c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 ['Imidazole alkaloids', 'Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +YFOAHBJMHACINK-GOSISDBHSA-N O=C(C1=NC[C@H](c2c[nH]c3cc(Br)ccc23)N1)c1c[nH]c2cc(Br)ccc12 chembl_34 6.0 ['Imidazole alkaloids', 'Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +BNNNLQQFBUPPAL-AREMUKBSSA-N Brc1ccc2c(C(C3=NC[C@H](c4c[nH]c5cc(Br)ccc45)N3)c3c[nH]c4cc(Br)ccc34)c[nH]c2c1 chembl_34 6.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +UQRIZEBFHSXLEZ-VHNXJUCRSA-N C[C@@H]1CC(=O)N(O)CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O[C@H](C)CC(=O)N(O)CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O[C@H](C)CC(=O)N(O)CCCC[C@@H](NC(=O)CCC(=O)O)C(=O)O1 chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +XXPDHXIEVLTNII-UHFFFAOYSA-N Cc1nc(-c2ccc3ccccc3c2)sc1-c1cnc(NN)s1 chembl_34 5.0 [] [] [] gram-positive +HKWROPOQRVBQML-UHFFFAOYSA-N CCCCc1ccc(-c2nc(C)c(-c3cnc(NN)s3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UFLIKFYLXKMWGD-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cnc(NN)s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LHEIOTCMBNAWGF-UHFFFAOYSA-N CCCCc1ccc(-c2nc(C)c(-c3cnc(NC(=N)N)s3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VMFSTVXXCQCPTJ-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cnc(NC(=N)N)s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KEGJDCOZPQXMOB-UHFFFAOYSA-N Cc1nc(-c2ccc3ccccc3c2)sc1-c1cnc(NC(=N)N)s1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VIQYPQMLAWMQHK-UHFFFAOYSA-N CCCCc1ccc(-c2nc(C)c(-c3cnc(-c4cccnc4)s3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SABURUARIXCDMZ-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cnc(-c2cccnc2)s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UBNFYUMPLNSOJU-UHFFFAOYSA-N Cc1nc(-c2ccc3ccccc3c2)sc1-c1cnc(-c2cccnc2)s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IWGWFWNCLYTAHJ-UYJFLRELSA-N C=C1[C@H]2C(=O)[C@@]3(C)C[C@]4(CC[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@H]24)[C@@]12COC(=O)[C@@H]2[C@H]3O chembl_34 4.0 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +AKISWEDXENVJGK-GZBFAFLISA-N CCC[C@H](O)[C@H](O)C[C@H]1OCc2c(OC)cccc21 chembl_34 4.0 5.0 ['Simple aromatic polyketides'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +YYSIAZPGBWLPDR-OUCADQQQSA-N CCC[C@H](O)[C@H](O)C[C@H]1OCc2cccc(OC)c21 chembl_34 4.0 4.5 ['Simple aromatic polyketides'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +ARYKIJCLHMOALX-DQFVWIRPSA-N C=C1[C@H]2C(=O)[C@]3(C)C=C4C(=O)OC[C@]14[C@@]1(CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]21)C3 chembl_34 4.0 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +RBSUXBXGDOOYDJ-LMIVHQNFSA-N CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C=C5C(=O)OC[C@]51[C@@]1(CO1)[C@@H](C4=O)[C@@H]23 chembl_34 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +PVPGSCDIOLQZOG-SGZWCBMCSA-N C=C1[C@H]2C(=O)[C@]3(C)C=C4C(=O)OC[C@]14[C@@]1(CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@]21O)C3 chembl_34 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +QNXZXQFMPYBZPW-QSPXFUDCSA-N COc1cccc(/C=C/[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2C)c1CO chembl_34 4.0 4.0 ['Simple aromatic polyketides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +FBLQLPHQMIJPLO-VAJLHQMSSA-N COc1cc(O)c2c(c1O)C/C(CBr)=C\CC[C@@]1(C)O[C@@H]1C2=O chembl_34 5.0 ['Meromonoterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +VVJDLXXKAPAQQP-UHFFFAOYSA-N CCCOc1ccc(-c2cn(CCN3CCCCCC3)c3ccccc3c2=O)cc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ACBGHXXXJAYEBI-UHFFFAOYSA-N CCCOc1ccc(-c2cn(CCN3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NZHSORVCMJSTFZ-UHFFFAOYSA-N CCCOc1ccc(-c2cn(CCN(CC)CC)c3ccccc3c2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +FPYYYCVESQHNGP-UHFFFAOYSA-N CCCOc1ccc(-c2cn(CCN3CCCCC3)c3ccccc3c2=O)cc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CDHGVYCDKKGJSX-UHFFFAOYSA-N CCCOc1ccc(-c2cn(C)c3ccccc3c2=O)cc1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DXSPKEJLUXNEIX-DMWOUVDLSA-N C[C@@H](OC(=O)c1ccc2c(c1)OCO2)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VARAUAHOWPECRY-GJMQRNRVSA-N C[C@@H](OC(=O)c1cccc2c1OCO2)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XWFGZZNPZFCLBN-MJUCBELMSA-N C[C@@H](OC(=O)c1ccc(O)cc1)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QHUNTUHFKWQKGA-JHDKWRLESA-N C[C@@H](OC(=O)c1ccc(O)c(O)c1)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VSVPLMPFEFTSNW-BKDOSTDSSA-N C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 chembl_34 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +OCAXBCXFBBEEOF-BVYXXAPJSA-N C[C@@H](OC(=O)/C=C/c1ccccc1O)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 chembl_34 6.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +PHGBTILAYMTNOP-LKMQFYJBSA-N COc1cc(/C=C/C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)ccc1O chembl_34 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +LMKNYLQZVFJYOA-SEBVKBCJSA-N COc1cc(/C=C/C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)cc(OC)c1O chembl_34 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +OHQTVNIACUZAMX-CYOFGDROSA-N C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +YMZAXCVACZXRMD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=NC(C)CCC1 chembl_34 5.0 5.0 [] [] [] fungi +RYGCWZGFCRDVGU-UHFFFAOYSA-N CCCCCCCCCCCCCCC1=NC(C)CCC1 chembl_34 5.0 [] [] [] fungi +WHLOQFNEMVEJAW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC1=NC(C)CCC1 chembl_34 5.0 [] [] [] fungi +GMTITKIQLISNED-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccccc1 chembl_34 6.0 [] [] [] gram-negative +KHKRZYMAZXIONI-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(C)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +MIGPOPMPYBTNRU-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(OC)cc1 chembl_34 6.0 [] [] [] gram-negative +LSZNMKYPBLRLGC-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(O)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +DOLMCDOJZDXBED-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(Cl)cc1 chembl_34 6.0 [] [] [] gram-negative +IIIXAYIYIWGJFX-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(Br)cc1 chembl_34 6.0 [] [] [] gram-negative +GQWQWBAYCVIEHM-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +MPSZGPDCPMFYMW-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 gram-negative +MKTODAJNYMUCQQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccccc1 chembl_34 6.0 [] [] [] gram-negative +GNNKETMECKTZQR-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NCVVMDLESCASRR-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(OC)cc1 chembl_34 6.0 [] [] [] gram-negative +FBQZNOWXEOEEQD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(O)cc1 chembl_34 6.0 [] [] [] gram-negative +WBLXCVNSPIACKW-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(Cl)cc1 chembl_34 6.0 [] [] [] gram-negative +RTLNYQOXMGLDGH-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(Br)cc1 chembl_34 6.0 [] [] [] gram-negative +FSBCZQKBARDZTL-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NPCWZHUHMWEWMN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 gram-negative +MKGKEOURQVFANB-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1F chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +HUORKBIPIBQUGL-UHFFFAOYSA-N CC1=NOc2c(N3CCc4ccccc4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GEYGVELMKHVIQF-UHFFFAOYSA-N CC1=NOc2c(N3CCC(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PJOYVSYQOZGXFR-UHFFFAOYSA-N CC1=NOc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NFPKVSAWAVSWGF-SVJFMMICSA-N CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3cccc(OC)c23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)c2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +OEDBGPJONHZWLF-RDRPMFAISA-N CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3cccc(OC)c23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +NQKFNXRXZXEYED-RWKIAZESSA-N COc1cccc2[nH]cc(C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)c4ccccc4)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N3C)c12 chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +FGEAZJNYZZHMOB-SGXDZPMGSA-N COc1cccc2[nH]cc(C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N3C)c12 chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +USZZZMSHJWSPLW-JBCTUMOLSA-N CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3cccc(OC)c23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@H](O)c2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +GMIDULBCTIVSBX-JBCTUMOLSA-N CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3cccc(OC)c23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)c2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +SUEQWYWILJBFIW-JBCTUMOLSA-N CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3cccc(OC)c23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)c2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +BEHXRGQIVXRKLZ-HKNNKDHJSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CUXAULQHGRSWLF-BSCGVUNJSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PEMAVRCFFHULRD-LPSNZJNWSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UBOCYUXOELCZII-REVKYEQOSA-N CCC(C)CCCCCCC[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RCQCIWWLTXGNOL-SMSJGLPFSA-N CCC(C)CC(C)CCCCC[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FIMJRYDQSOVRPM-CKUXDGONSA-N CCCCCN(CCCCC)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UNKJXSVPZNAFNB-RMRYJAPISA-N CCCCCCN(CCCCCC)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OVWIUYYNQVMPBA-TXEPZDRESA-N CCCCCCCN(CCCCCCC)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WTNNBIWQIPJKKC-FGJQBABTSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 6.0 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NGWMIPQNMMEFPB-IFUPQEAVSA-N CCCCCCCCCN(CCCCCCCCC)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OVAHBDNYZRZJPW-WLOLSGMKSA-N CCCCCCCCCCN(CCCCCCCCCC)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XWOYSVTXOSRZHG-LPCSYZHESA-N CCCCCCCCCCCN(CCCCCCCCCCC)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FSOLWLQZOATEEH-MLQCRBJCSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.Cl chembl_34 6.0 5.0 ['Acyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +MOQBDAKBAYTQAP-NNUMAELLSA-N CCCCCCCCCN(CCCCCCCCC)C(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.Cl chembl_34 6.0 5.0 ['Acyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +LFDSDDCMTRGFAW-VRMKZKMYSA-N CCCCCCCCCCN(CCCCCCCCCC)C(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SCTUVXNUTGUVMZ-FERBBOLQSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)CO.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WOSHTHFXEUCGDQ-FTBISJDPSA-N CCCCCCCCCCN(CCCCCCCCCC)C(=O)[C@@H](N)CO.Cl chembl_34 5.0 [] [] ['Fatty acids'] gram-positive +SCTUVXNUTGUVMZ-GMUIIQOCSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@H](N)CO.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WOSHTHFXEUCGDQ-VZYDHVRKSA-N CCCCCCCCCCN(CCCCCCCCCC)C(=O)[C@H](N)CO.Cl chembl_34 4.0 [] [] ['Fatty acids'] gram-positive +FRYISUINZQXKPS-FERBBOLQSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)N.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +WUSNUCQHDPMCEG-BOXHHOBZSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)CC(C)C.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +NCPNBXHLWRLALR-GUTACTQSSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)[C@@H](C)CC.Cl chembl_34 5.0 [] [] [] gram-positive +JKZPOCKFSCVZKE-JIDHJSLPSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)Cc1ccccc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FSCFBPJXHLQUIJ-DSJAQNLYSA-N CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)C(C)O.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +AZNLPDQITZNQFZ-GXKRWWSZSA-N CCCCN(CCCC)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DNTVNGJSMLPWQF-CVJDLQKLSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C chembl_34 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GPNJTCJIXCUHLY-CYBMUJFWSA-N O=C1Cc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2N1 chembl_34 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DQYAFJRVMAHQNV-LLVKDONJSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2ccc3oc(=O)[nH]c3c2)c(F)c1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FQHGEKNENVPFQG-GFCCVEGCSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2cnc3ccc(=O)[nH]c3c2)c(F)c1 chembl_34 7.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IYMNFBYQUDDSMH-CYBMUJFWSA-N Cc1nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2c(=O)[nH]1 chembl_34 7.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JXKSWZIIXXWTEY-GFCCVEGCSA-N O=C1COc2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)ccc2N1 chembl_34 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NSLCFMDSPHBCHB-LLVKDONJSA-N O=C1COc2c(cccc2-c2ccc(N3C[C@H](CO)OC3=O)cc2F)N1 chembl_34 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LSRVHJZNBQQGRP-SNVBAGLBSA-N O=C1COc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)nc2N1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZIRPXJCYSSUNOF-CYBMUJFWSA-N CC1(C)Oc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2NC1=O chembl_34 7.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OZYQRGIXLDAWHO-CYBMUJFWSA-N O=C1CCOc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2N1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +WPGACOVXPWHFOC-CYBMUJFWSA-N O=C1NCCOc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UDZFTJMDSUMAMO-CYBMUJFWSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2ccc3c(c2)OCCO3)c(F)c1 chembl_34 6.0 5.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CBPFBXMMMHYFOV-YDALLXLXSA-N Cl.NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DXAOFOVFTJUZOD-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 chembl_34 7.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QBVUJFBIECYCEZ-AWEZNQCLSA-N CCC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SCNPFEBSRPJEPM-HNNXBMFYSA-N O=C1COc2ccc(-c3ccc(N4C[C@H](CNC(=O)C5CC5)OC4=O)cc3F)cc2N1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OUZPOXKUTKGTEF-INIZCTEOSA-N O=C1COc2ccc(-c3ccc(N4C[C@H](CNC(=O)C5CCC5)OC4=O)cc3F)cc2N1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AKLDQVGRVFDFRB-LBPRGKRZSA-N O=C1COc2ccc(-c3ccc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)cc2N1 chembl_34 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GVZOCDMOQYBVTM-ZDUSSCGKSA-N O=C(CO)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 chembl_34 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ATJIKVIQZJEANP-ZDUSSCGKSA-N COC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +AZIHZQITORQVAZ-AWEZNQCLSA-N CC(=S)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +AGUZMANMUXCHHI-ZDUSSCGKSA-N CS(=O)(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +OBMPHDJMBKXZAI-GFCCVEGCSA-N O=C1COc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2N1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ATXAJTOKFYZZJL-CYBMUJFWSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2ccc3c(c2)NC(=O)C2(CC2)O3)c(F)c1 chembl_34 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VUGGWZCDOWCGDW-GDESBEKASA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 8.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ISDUWGYTWDHIRL-GDESBEKASA-N CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QJKBEBMIXVPUGJ-IBGZPJMESA-N COc1cc2c(=O)onc3c2c(c1OC)-c1cccc(OC)c1[C@@H]3SCC(N)=O chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +YHIYWDHEVKPKDX-IBSYWUHOSA-N CCCCCC/C=C\CCCCCC(=O)CC(=O)N[C@@H](C)C(=O)OC chembl_34 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +ZPPOXVDQLJMPLN-JHHNBRACSA-N CCCCCC/C=C\CCCCCC(O)CC(=O)N[C@@H](C)C(=O)OC chembl_34 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +XWFACHYZFVZDPE-AJNOYIKESA-N COC(=O)[C@H](C)NC(=O)CCCCCCC/C=C\CCCCCCO chembl_34 4.0 5.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +VAYOSPAPALLOIO-IVEPKIRNSA-N CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C)C[C@H](O)[C@H]2O chembl_34 4.0 5.0 5.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +XUFXJNAQSHPBTO-IVEPKIRNSA-N CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](O)C[C@H](OC(=O)CC(=O)O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C)C[C@H](O)[C@H]2O chembl_34 4.0 5.0 5.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +PSAWXHUXRXSFNR-DCUYOHFWSA-N CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)CC(O)[C@H](O)[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +QLSAIQUAAZCVQF-YZGLEVBQSA-N CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C/[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](O)C(O)C[C@@H](O)[C@@H](C)CC[C@H](O)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)C(=O)O chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +XZXMNJUMFYDZBE-SICKJCSZSA-N CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C)C[C@H](OC(=O)CC(=O)O)[C@H]2O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +WFKYQJAZFRLVJR-DNMXLFBCSA-N CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](OC(=O)CC(=O)O)C[C@]2(O)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C)C[C@H](O)[C@H]2O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +RLSMFTAMWBMTGW-IBQANEQOSA-N CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(OC)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C)C[C@H](O)[C@H]2O chembl_34 5.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] fungi +LHVZFSWCVJDULO-SICKJCSZSA-N CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](O)C[C@H](OC(=O)CC(=O)O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C)C[C@H](OC(=O)CC(=O)O)[C@H]2O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +KZAQFAGWXZOUIA-UHFFFAOYSA-N C=CCn1c(S)nnc1-c1ccccc1O chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +GVJZBRUKGHLCJD-UHFFFAOYSA-N Sc1nncn1NCc1cccc(Br)c1 chembl_34 3.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XZNOFEOFIVTHPH-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3cccc(C(F)(F)F)c3)nn1)c1c(ccc3ccccc13)O2 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LHLANCWDOKUBPV-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1cn(-c2ccccc2)nn1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KWZTUBDTFFMKCF-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1cn(-c2ccccc2Cl)nn1 chembl_34 6.0 5.0 6.0 5.0 [] [] ['Alkaloids'] fungi +SLMUBNDGNPXNGQ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1cn(-c2ccc(Cl)cc2)nn1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +GBEYYEMESZFTAR-UHFFFAOYSA-N COc1ccc(-n2cc(C3C4=C(CC(C)(C)CC4=O)Oc4ccc5ccccc5c43)nn2)cc1 chembl_34 5.0 5.0 5.5 5.0 [] [] ['Alkaloids'] fungi +PPDJVNUQDJWVNM-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1cn(-c2ccc(O)cc2)nn1 chembl_34 5.0 5.0 5.5 [] [] [] fungi +HOIXWUXSRBHXSE-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1cn(-c2cccc(C(F)(F)F)c2)nn1 chembl_34 5.0 5.0 4.5 [] [] [] gram-positive +VQQISNUONLZUKF-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1cn(-c2ccc([N+](=O)[O-])cc2)nn1 chembl_34 5.0 6.0 5.5 gram-negative +BPXUMARPFZVVDZ-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccccc3)nn1)c1c(ccc3ccccc13)O2 chembl_34 6.0 6.0 6.0 5.0 [] [] ['Alkaloids'] fungi +BVPZNHNGPCVZGW-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccc(Cl)cc3)nn1)c1c(ccc3ccccc13)O2 chembl_34 5.0 5.0 6.0 [] [] [] acid-fast +LGXKCVZKCGVAIE-UHFFFAOYSA-N COc1ccccc1-n1cc(C2C3=C(CCCC3=O)Oc3ccc4ccccc4c32)nn1 chembl_34 5.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SIXHGVVQYBIUIX-UHFFFAOYSA-N COc1ccc(-n2cc(C3C4=C(CCCC4=O)Oc4ccc5ccccc5c43)nn2)cc1 chembl_34 6.0 5.0 6.0 5.0 [] [] ['Alkaloids'] fungi +DPSSFSGAACGRSZ-UHFFFAOYSA-N COc1ccccc1-n1cc(C2C3=C(CC(C)(C)CC3=O)Oc3ccc4ccccc4c32)nn1 chembl_34 4.0 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DEOHYADXXHCULX-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccccc3Cl)nn1)c1c(ccc3ccccc13)O2 chembl_34 4.0 5.0 5.0 [] [] [] fungi +PXQONYNPIZWHDG-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cn(-c3ccc([N+](=O)[O-])cc3)nn1)c1c(ccc3ccccc13)O2 chembl_34 4.0 gram-negative +AQBWYVZHTYJMES-UHFFFAOYSA-N O=Cc1cn(-c2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HFGGWMPDSYECGP-UHFFFAOYSA-N O=Cc1cn(-c2ccccc2Cl)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QMQRIACXYRMOBZ-UHFFFAOYSA-N O=Cc1cn(-c2ccc(Cl)cc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KQTUSCSEMYSWFX-UHFFFAOYSA-N COc1ccc(-n2cc(C=O)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VDFQUGFOXFWYIF-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1cn2nc(C(F)(F)F)sc2n1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QRBYFBKCLQKCDE-RMLRFSFXSA-N Oc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(/N=c3\ccc4ccccc4o3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PEZCACWVXBGWFI-XLVZBRSZSA-N COc1ccc(-c2cc(-c3ccc(O)cc3)nc(/N=c3\ccc4ccccc4o3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DGTGTNXAZUJMBU-XLVZBRSZSA-N COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(/N=c3\ccc4ccccc4o3)n2)cc1 chembl_34 5.0 acid-fast +MFHFTCVMUKZCJO-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(N3CCN(c4ccccc4F)CC3)n2)c2ccccc21 chembl_34 4.0 acid-fast +OLSYCMADKQTCDU-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(N3CCN(c4ccc(F)cc4)CC3)n2)c2ccccc21 chembl_34 4.0 acid-fast +NWRLJBUEAPVPTM-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c2ccccc21 chembl_34 4.0 acid-fast +JMFZCTWBYAUKSS-UHFFFAOYSA-N Cn1c(=O)cc(Oc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)n2)c2ccccc21 chembl_34 4.0 acid-fast +IRXLNFDPKXMSQA-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3cc(=O)oc4ccccc34)nc(N3CCN(c4ccccc4F)CC3)n2)cc1C(F)(F)F chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FHEGIIXHYOLKCF-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3cc(=O)oc4ccccc34)nc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +YQIWGTYKZGVPFP-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3cc(=O)oc4ccccc34)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +ONCAEDKZHYAKMU-UHFFFAOYSA-N N#Cc1ccc(Nc2nc(Oc3cc(=O)oc4ccccc34)nc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)n2)cc1C(F)(F)F chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +LJUHKOIOWDPAAG-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3[nH]2)cc1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UKNDIAGWMUCGKB-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2CCCCCn2c3ccccc3c3ccccc32)cc1 chembl_34 3.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SULHJLBACNHSCO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +IPIASEULWFNTJG-UHFFFAOYSA-N CCCCCCCCCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZBPAQNLKHHYAKZ-UHFFFAOYSA-N CCCCCCCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WDRCPUCJUNTUCH-UHFFFAOYSA-N CCCCCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +SIAXMTLTKGUQDT-UHFFFAOYSA-N CCCCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HKSBIOMLGADHEB-UHFFFAOYSA-N CCCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HPLSUMJSHIDRFB-UHFFFAOYSA-N CCCCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PAEBEVSOMAOZTN-UHFFFAOYSA-N CCCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 chembl_34 4.0 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WXVNEOSSYWGZKW-UHFFFAOYSA-N CCn1c(CS(=O)(=O)c2ccc(N)cc2)nc2ccccc21 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RHWVLBPFMZOMGW-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)cc1 chembl_34 3.0 3.0 4.0 [] [] ['Alkaloids'] fungi +ZKKXYXDWBBZYNL-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +MOAWGYVCOPPZRB-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +URQBRKXDEKUTDE-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2cccc(Cl)c2)cc1 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +OXCAKTMMVHVFLJ-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccccc2Cl)cc1 chembl_34 4.0 5.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DAUNTHNZUKHTON-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(F)cc2)cc1 chembl_34 3.0 5.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NLIRJVVFZZKNSI-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2cccc(F)c2)cc1 chembl_34 3.0 3.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NGGJCNMFJCJPEG-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccccc2F)cc1 chembl_34 4.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZIVNKRZKQMVFPC-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2CCCCCn2c3ccccc3c3ccccc32)cc1 chembl_34 3.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GKISWDAUKZAGRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JWAQKOUVDYYMIK-UHFFFAOYSA-N CCCCCCCCCCCCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YHXWMMVZYUTPNA-UHFFFAOYSA-N CCCCCCCCCCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +TYIRDMLKKIWBDR-UHFFFAOYSA-N CCCCCCCCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 chembl_34 4.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JESHPHJNSRWVBM-UHFFFAOYSA-N CCCCCCCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 chembl_34 4.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NSZADFDELDVWFT-UHFFFAOYSA-N CCCCCCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 chembl_34 4.0 3.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OLSIJAWAYYUYHW-UHFFFAOYSA-N CCCCCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OERDMKOXOAFQOL-UHFFFAOYSA-N CCCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GOUIHHLUCPJMGL-UHFFFAOYSA-N CCn1c(CS(=O)(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CSOKUUWPKJSKHS-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)cc1 chembl_34 4.0 3.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZCEOJUDLCKHTGS-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 5.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UKINLIUMXNYQDH-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WPMIAXAXGMVEMW-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2cccc(Cl)c2)cc1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MBVMLKDVEOOFSW-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccccc2Cl)cc1 chembl_34 4.0 5.0 3.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AERSFHZMABGSRE-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(F)cc2)cc1 chembl_34 5.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GNCAWUZYYVCEDS-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2cccc(F)c2)cc1 chembl_34 3.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WBOVYODVUGXOJE-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccccc2F)cc1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DPCRDZMDBCBNJO-NTEUORMPSA-N N#C/C(=C\c1cnc(Nc2ccc(Cl)cc2)nc1)c1nc2ccccc2[nH]1 chembl_34 5.5 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LNWOLBFATDGDFN-NTEUORMPSA-N N#C/C(=C\c1cnc(N2CCOCC2)nc1)c1nc2ccccc2[nH]1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ILRAMERHHAYJRT-LICLKQGHSA-N N#C/C(=C\c1cnc(NCc2ccccc2)nc1)c1nc2ccccc2[nH]1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MEVCBMXKKMHMIX-KPKJPENVSA-N CN(C)c1ncc(/C=C(\C#N)c2nc3ccccc3[nH]2)cn1 chembl_34 5.0 5.0 gram-positive +RJXKYNINOLGRFQ-NTEUORMPSA-N N#C/C(=C\c1cnc(Nc2ccc(Cl)cc2)nc1)c1nc2ccccc2s1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RZFUAGQERGJJSJ-NTEUORMPSA-N N#C/C(=C\c1cnc(N2CCOCC2)nc1)c1nc2ccccc2s1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CNFCEFACHMYBIA-LICLKQGHSA-N N#C/C(=C\c1cnc(NCc2ccccc2)nc1)c1nc2ccccc2s1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BFLCZTPNTNCFQH-KPKJPENVSA-N CN(C)c1ncc(/C=C(\C#N)c2nc3ccccc3s2)cn1 chembl_34 4.0 4.0 gram-positive +IIKNSMKSPCIQBX-VMPITWQZSA-N N#C/C(=C\c1cnc(N)nc1N)c1nc2ccccc2s1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NTIVUBKXSRAZKS-UHFFFAOYSA-N CCSc1ncc2c(n1)N=c1c(Cl)c3c(c(Cl)c1S2)=Nc1nc(SCC)nc(O)c1S3 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +HHVVDNVKKWNHRU-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)Sc1ccccc1N3 chembl_34 6.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MGCXKCGGRBTVOQ-UHFFFAOYSA-N Cc1ccc2c(c1)Sc1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1N2 chembl_34 6.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MGRJKCDBHXCAIN-UHFFFAOYSA-N C[n+]1cc2c(c3ccccc31)Nc1ccc(Cl)cc1S2.[Cl-] chembl_34 5.0 5.0 gram-positive +HJMLOBYTZXUCID-UHFFFAOYSA-N COc1ccc2c(n1)Sc1c3c(c4ccccc4c1=N2)=Nc1cc([N+](=O)[O-])ccc1O3 chembl_34 4.0 4.0 gram-positive +GBWFHTJHFHKWJY-UHFFFAOYSA-N Cc1ncc2c(n1)N=c1c(c3c(c4ccccc14)=Nc1cc([N+](=O)[O-])ccc1O3)S2 chembl_34 4.0 4.0 gram-positive +KUDOBHGPHHOIDS-UHFFFAOYSA-N Oc1ncnc2c1N=c1c(c3c(c4ccccc14)=Nc1ccccc1S3)O2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BCLJPGQZDWPXAS-UHFFFAOYSA-N COc1ccc2c(n1)Sc1c3c(c4ccccc4c1=N2)=Nc1c(N)ncnc1O3 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +USTDSOOCFLRUEX-UHFFFAOYSA-N C[n+]1cc2c(c3ccccc31)Nc1ccccc1S2.[Cl-] chembl_34 5.0 5.0 gram-positive +RFYMJQMTGAQNFB-UHFFFAOYSA-N C[n+]1cc2c(c3ccccc31)Nc1cccc(O)c1S2.[Cl-] chembl_34 5.0 gram-negative +MWGLTJGPAQCYFG-UHFFFAOYSA-N O=[N+]([O-])c1ccc2c(c1)N=c1c(c3c(c4ccccc14)=Nc1ccccc1S3)O2 chembl_34 4.0 4.0 fungi +FSPJQZAGXIGVPG-UHFFFAOYSA-N C[n+]1cc2c(c3ccccc31)Nc1ccc(Br)cc1S2.[Cl-] chembl_34 5.0 gram-positive +QPXWEQGLBOHNOB-UHFFFAOYSA-N COc1ccc2c(c1)Sc1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1N2 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NJDSIQASXBTYGT-UHFFFAOYSA-N Cc1ccc2c(c1)Sc1c[n+](C)c3ccccc3c1N2.[Cl-] chembl_34 5.0 gram-positive +XMAYWYJOQHXEEK-OZXSUGGESA-N CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 chembl_34, coadd_03_01-02-2020 5.0 5.75 [] [] ['Alkaloids'] fungi +HJEAYZCEFPBAQW-UHFFFAOYSA-N COc1ccc2c(n1)Sc1c3c(c4ccccc4c1=N2)=Nc1ccc(OC)nc1S3 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +MWCPFIWQEWDBDT-UHFFFAOYSA-N CCSc1ncc2c(n1)N=c1c(c3c(c4ccccc14)=Nc1nc(SCC)nc(O)c1S3)S2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +IDTNUMKZSSQTRX-UHFFFAOYSA-N Nc1nc(O)c2c(n1)N=c1c(c3c(c4ccccc14)=Nc1ccccc1S3)S2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +CLMUIWAGCHKDHL-QYXMEPAZSA-N CCN(c1cnc2sc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc2c1)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6)C(C)C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +LIOMJEVIJTZYGU-UHFFFAOYSA-N CCOC(=O)CSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3 chembl_34 7.0 [] [] [] acid-fast +SBQVYSJPXGZKLV-UHFFFAOYSA-N CC(C)(C)C1CCc2c(sc3nc(SCc4ccc(C(=O)O)cc4[N+](=O)[O-])nc(N)c23)C1 chembl_34 5.0 acid-fast +XQEGXCGABOVURO-UHFFFAOYSA-N CC(C)(C)C1CCc2c(sc3nc(SCc4ccc(C(=O)O)cc4)nc(N)c23)C1 chembl_34 5.0 [] [] [] acid-fast +OPNJURBPZLSDPR-UHFFFAOYSA-N Cn1nccc1CSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3 chembl_34 5.0 [] [] [] acid-fast +CFTCJIYYEUQFDJ-UHFFFAOYSA-N CC(C)(C)C1CCc2c(sc3nc(SCc4cc([N+](=O)[O-])ccc4O)nc(N)c23)C1 chembl_34 4.0 acid-fast +OEPAMCNDFDGMNK-UHFFFAOYSA-N CC(C)(C)C1CCc2c(sc3nc(SCc4cccc([N+](=O)[O-])c4)nc(N)c23)C1 chembl_34 5.0 acid-fast +QGZXQUYPEZSKLB-UHFFFAOYSA-N Cc1nc(CSc2nc(N)c3c4c(sc3n2)CC(C(C)(C)C)CC4)sc1C chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WCLWKXVXJPMHAF-UHFFFAOYSA-N Cc1ccc(CSc2nc(N)c3c4c(sc3n2)CC(C(C)(C)C)CC4)o1 chembl_34 4.0 [] [] [] acid-fast +MZLIFEGJVDRDBF-UHFFFAOYSA-N CC(C)(C)C1CCc2c(sc3nc(SCc4ccnn4C4CCCCO4)nc(N)c23)C1 chembl_34 5.0 [] [] [] acid-fast +KNBDSQLFORPNSE-GFCCVEGCSA-N CCCCCCC[C@@H]1CC(O)=C(C(=O)CCC)C(=O)O1 chembl_34 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +XZEIVZDLJSQWCC-CQSZACIVSA-N CCCCCCCCC[C@@H]1CC(O)=C(C(=O)CCC)C(=O)O1 chembl_34 6.0 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +KBKTWTMXHPSNON-CYBMUJFWSA-N CCCCCCCC[C@@H]1CC(O)=C(C(=O)CCC)C(=O)O1 chembl_34 6.0 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +ZRCMGSDECAJZQW-OAHLLOKOSA-N CCCCCCCCCC[C@@H]1CC(O)=C(C(=O)CCC)C(=O)O1 chembl_34 6.0 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +BNAVCUYWBCCYQA-MRXNPFEDSA-N CCCCCCCCCCC[C@@H]1CC(O)=C(C(=O)CCC)C(=O)O1 chembl_34 7.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +SOKGKYSJRZZKCY-CYBMUJFWSA-N CCCCCCCCC[C@@H]1CC(O)=C(C(C)=O)C(=O)O1 chembl_34 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +ZBKGROPBXVLTIM-CYBMUJFWSA-N CCCCCCCCC[C@@H]1CC(O)=C(C(=O)CC)C(=O)O1 chembl_34 6.0 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +NCIVVGQMYOZDSP-MRXNPFEDSA-N CCCCCCCCC[C@@H]1CC(O)=C(C(=O)CCCCC)C(=O)O1 chembl_34 6.0 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +CXJHSAYGYXEWQG-OAHLLOKOSA-N CCCCCCCCC[C@@H]1CC(O)=C(C(=O)CCCC)C(=O)O1 chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +UFPLXXFUVWWSMD-UHFFFAOYSA-N Clc1ccccc1C1CC(c2ccc(Oc3ccc4ccccc4n3)cc2)=NN1 chembl_34 6.0 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PDQHNNJYWHKGPF-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Oc4ccc5ccccc5n4)cc3)=NN2c2ccccc2)cc1 chembl_34 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +XOYJDJJLYAYSMU-YZSQISJMSA-N C(=N/Nc1ccc2ccccc2n1)\c1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZSOAVWZOFMUNSV-JVWAILMASA-N Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1 chembl_34 6.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MXTJEJMLUGDXSB-WPWMEQJKSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc3ccccc3n2)cc1 chembl_34 6.0 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GKYOYJHCLLMFCI-UHFFFAOYSA-N Cc1nn(-c2ccc3ccccc3n2)c(N)c1C#N chembl_34 6.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XIZJXINZIAQTMS-UHFFFAOYSA-N CCOC(=O)c1c(C)nn(-c2ccc3ccccc3n2)c1N chembl_34 6.0 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LKFKRPJVKYCAKB-UHFFFAOYSA-N N#Cc1c(-c2ccc(Cl)cc2Cl)nn(-c2ccc3ccccc3n2)c1N chembl_34 6.0 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +JGNOXXQYBYTRFB-UHFFFAOYSA-N CCOC(=O)c1c(SC)nn(-c2ccc3ccccc3n2)c1N chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KRLKRQQOKJVFTP-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1nnc(NC(=N)N2CCN(C)CC2)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RKNPARSVQXQQNN-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1nnc(NC(=N)N2CCOCC2)o1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IQXINVXDTIPHQG-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1nnc(NC(=N)N2CCCC2)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UYDOTXPUXYWVHN-UHFFFAOYSA-N CNC(=N)Nc1nnc(-c2sc(-c3ccc(-c4ccccc4)cc3)nc2C)o1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WPXPPMWSTNQGEE-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1nnc(NC(=N)N)o1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VCXFBDZCKJKETK-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1nnc(NN)o1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WEWHSPHAPCEZFS-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1nnc(N2CC(O)C2)o1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TYRKMEGQQKRJIS-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1nnc(N2CCN(C)CC2)o1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IGTLXGHCHSOWFW-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1nnc(N2CCOCC2)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OSUOEFXJJZRTRN-UHFFFAOYSA-N CNc1nnc(-c2sc(-c3ccc(-c4ccccc4)cc3)nc2C)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JXTPHZCRHLCUQY-UHFFFAOYSA-N COc1ccc2oc(=O)cc(C3CC(=O)Oc4c3c(=O)oc3ccccc43)c2c1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZGCMEFVETOOGKG-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(C3CC(=O)Oc4c3c(=O)oc3ccccc43)c2c1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WVHBXYIALLQZLS-UHFFFAOYSA-N O=C(O)CC(c1c(O)c2ccccc2oc1=O)c1cc(=O)oc2c1ccc1ccccc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CQYJEEQWFSUCAT-UHFFFAOYSA-N Cc1ccc2c(C(CC(=O)O)c3c(O)c4ccccc4oc3=O)cc(=O)oc2c1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LLWGUGLZKNSYPP-UHFFFAOYSA-N O=C(O)CC(c1c(O)c2ccccc2oc1=O)c1cc(=O)oc2ccc(Cl)cc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MJAQLOGGTSFKJS-UHFFFAOYSA-N COc1ccc2oc(=O)cc(C(CC(=O)O)c3c(O)c4ccccc4oc3=O)c2c1 chembl_34 5.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +REFGYOYPSFGBDS-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(C(CC(=O)O)c3c(O)c4ccccc4oc3=O)c2c1 chembl_34 6.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CPZOZZDGOHXMFW-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2c1ccc1ccccc12 chembl_34 5.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +HPOPBACDTIJMHK-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2cc(C)ccc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QZBCWOXCEVYZNR-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2ccc(Cl)cc12 chembl_34 5.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +QYSNTNPQEWUWOO-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2ccc(OC)cc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AVUYJXPQRCEVLG-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2ccc(C)cc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NBESXPYHKJYPMA-UHFFFAOYSA-N N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2c1ccc1ccccc12 chembl_34 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BDZSICFYMDQQBW-UHFFFAOYSA-N Cc1ccc2c(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc(=O)oc2c1 chembl_34 6.0 6.0 gram-positive +GQUZWMSOEJIHHA-UHFFFAOYSA-N N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2ccc(Cl)cc12 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XRKCRRDQDSHMID-UHFFFAOYSA-N COc1ccc2oc(=O)cc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2c1 chembl_34 5.0 6.0 gram-negative +LZQLGCNXLHRPNL-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)c2c1 chembl_34 5.0 5.0 gram-positive +BXPBYSQBUBUIGD-UHFFFAOYSA-N O=C1CC(c2cc(=O)oc3c2ccc2ccccc23)c2c(c3ccccc3oc2=O)O1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WNXJHXISOKDIOI-UHFFFAOYSA-N Cc1ccc2c(C3CC(=O)Oc4c3c(=O)oc3ccccc43)cc(=O)oc2c1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JQRWFYZWHGQXTA-UHFFFAOYSA-N O=C1CC(c2cc(=O)oc3ccc(Cl)cc23)c2c(c3ccccc3oc2=O)O1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RVABKRDEMYCIGN-UHFFFAOYSA-M CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccc(Cl)cc1.[Cl-] chembl_34 4.0 acid-fast +TULNBTKSVGIUKK-UHFFFAOYSA-M CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccc(C(F)(F)F)cc1.[Br-] chembl_34 4.0 acid-fast +SCXWGOGBADRNEV-RRPNLBNLSA-N COc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 5.0 gram-positive +ABAXCWPRJWJICS-RRPNLBNLSA-N COc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 chembl_34 5.0 gram-positive +LHNBYDZGUNHWGH-LMSSTIIKSA-N COc1cc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC chembl_34 5.0 gram-positive +LCNVSNYMGOIXTA-RRPNLBNLSA-N COc1ccc(N2C(=O)[C@H](Oc3cccc(-c4nc5ccccc5s4)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 5.0 gram-positive +TWSJLWKNAUXJCT-WUFINQPMSA-N CCOc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 4.0 gram-positive +VFXQOZCBIUFTJW-RRPNLBNLSA-N COc1ccc(N2C(=O)[C@H](Oc3cccc(-c4nc5ccccc5s4)c3)[C@@H]2c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] [] gram-positive +UNJFXXCHHNOQMJ-RRPNLBNLSA-N Cc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 5.0 gram-positive +LWJMTMVCGJWJLQ-FAWOHUEESA-N O=C1[C@H](Oc2ccc(-c3nc4ccccc4s3)cc2)[C@H](/C=C/c2ccccc2)N1c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KIIUICHYKBLOPA-OIDHKYIRSA-N COc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2c3ccccc3cc3ccccc23)cc1 chembl_34 4.0 [] [] [] gram-positive +XTXRPHWFUAIUCP-RRPNLBNLSA-N COc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] [] gram-positive +AWEPBXMJYNMWLO-RRPNLBNLSA-N Cc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MSHIECGZYNJLBL-URLMMPGGSA-N COc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YKFBERQWADEGCU-XZWHSSHBSA-N O=C1[C@H](Oc2ccc(-c3nc4ccccc4s3)cc2)[C@H](c2ccc3ccccc3c2)N1c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AJEHOWKEUWWAAJ-WUFINQPMSA-N CCOc1ccc(N2C(=O)[C@H](Oc3cccc(-c4nc5ccccc5s4)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 4.0 gram-positive +YYUZOMMGLLXURW-RRPNLBNLSA-N Cc1ccc(N2C(=O)[C@H](Oc3cccc(-c4nc5ccccc5s4)c3)[C@@H]2c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] [] gram-positive +FIIGOEKKBIIFSC-IOWSJCHKSA-N CC(C)c1ccc([C@H]2[C@@H](Oc3ccc(-c4nc5ccccc5s4)cc3)C(=O)N2c2ccc(N(C)C)cc2)cc1 chembl_34 4.0 [] [] [] gram-positive +MIBAWPUNDKJUJW-UHFFFAOYSA-N Nc1nc2ncsc2c(=O)[nH]1 chembl_34 4.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YUYKSBVDIGQYES-UHFFFAOYSA-N Nc1nc2snnc2c(=O)[nH]1 chembl_34 4.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OZPCMYKOSKILNC-UHFFFAOYSA-N CCCCNc1nc(O)c2[nH]cnc2n1 chembl_34 3.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZEJUBWLQFMDRGP-UHFFFAOYSA-N O=c1[nH]c(NC2CCC2)nc2[nH]cnc12 chembl_34 3.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GYKXPJBZZJEMDI-UHFFFAOYSA-N O=c1[nH]c(NC2CCCCC2)nc2[nH]cnc12 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GJYZYUZMSDKICN-UHFFFAOYSA-N O=c1[nH]c(NCCc2c[nH]cn2)nc2[nH]cnc12 chembl_34 3.0 ['Imidazole alkaloids', 'pteridine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +MOQFQIJYQSTONA-UHFFFAOYSA-N O=c1[nH]c(NCCc2ccc(O)cc2)nc2[nH]cnc12 chembl_34 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +RZHXDKOSPVGYHD-UHFFFAOYSA-N CN(C)C(=O)Nc1nc2[nH]cnc2c(=O)[nH]1 chembl_34 3.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AXXXHIYJUAUCTP-UHFFFAOYSA-N O=C(NCCN1CCOCC1)Nc1nc2[nH]cnc2c(=O)[nH]1 chembl_34 3.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AOXHQKGOOSWBRT-UHFFFAOYSA-N CCCNc1nc(N)nc2[nH]cnc12 chembl_34 3.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +REMXDSRYVGKQHF-UHFFFAOYSA-N CCCCNc1nc(N)nc2[nH]cnc12 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +LBZTUFASQMVJLJ-UHFFFAOYSA-N Nc1nc(NCC2CC2)c2nc[nH]c2n1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IYWUSKBMXQERLH-UHFFFAOYSA-N Nc1nc(NC2CC2)c2nc[nH]c2n1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +JABZRJMCNBIAAQ-UHFFFAOYSA-N Nc1nc(NC2CCC2)c2nc[nH]c2n1 chembl_34 3.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FWZTVJTUAQOYAW-UHFFFAOYSA-N Nc1nc(NC2CCCCC2)c2nc[nH]c2n1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +RNJFVHVMMBMBQQ-UHFFFAOYSA-N Nc1nc(NCc2ccc(F)cc2)c2nc[nH]c2n1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +LDVMWUNKGWCGSY-UHFFFAOYSA-N Nc1nc(NCc2cccnc2)c2nc[nH]c2n1 chembl_34 3.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +CKKSUOODWKALKF-UHFFFAOYSA-N COc1ccc(CNc2nc(N)nc3[nH]cnc23)cc1 chembl_34 4.0 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +CEFBPEFODMOQJD-FKHRODSXSA-N CCO/N=C1/C(=O)N(CCCn2cc(CN3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccc(F)cc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CHDWUWLUSILNNQ-NGOKVRLYSA-N COc1c(N2C[C@H]3CCCN(Cc4cn(CCCN5C(=O)C(=O)c6ccccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NNWQKHAAPJNMHD-PBBNMVCDSA-N COc1c(N2C[C@H]3CCCN(Cc4cn(CCCN5C(=O)C(=O)c6cc(C)ccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QJSNFGFVLKTSPS-GDJIYFAZSA-N COc1c(N2C[C@H]3CCCN(Cc4cn(CCCN5C(=O)C(=O)c6cc(F)ccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JWEUEPCERSHTIT-JEJGXDEOSA-N COc1c(N2C[C@H]3CCCN(Cc4cn(CCCN5C(=O)/C(=N/O)c6ccccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NZGTUDGPWPERRD-KHGPYZCJSA-N COc1c(N2C[C@H]3CCCN(Cc4cn(CCCN5C(=O)/C(=N/O)c6cc(C)ccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CIGUDUKYADEORR-ZEIRJMFYSA-N COc1c(N2C[C@H]3CCCN(Cc4cn(CCCN5C(=O)/C(=N/O)c6cc(F)ccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BOCRNDCTXBLDIJ-KHGPYZCJSA-N CO/N=C1/C(=O)N(CCCn2cc(CN3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccccc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IKTXAJOQHYVHIN-YERBXUOKSA-N CO/N=C1/C(=O)N(CCCn2cc(CN3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccc(C)cc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OQWOEOICEDFBQM-KOOQCVOKSA-N CO/N=C1/C(=O)N(CCCn2cc(CN3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccc(F)cc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZVCKILJSZDOMFO-YERBXUOKSA-N CCO/N=C1/C(=O)N(CCCn2cc(CN3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccccc21 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MBSKGUONPIEDNW-MKAAAZKHSA-N CCO/N=C1/C(=O)N(CCCn2cc(CN3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccc(C)cc21 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CNELDFVUQIEFML-QMGGKDRNSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1.[Cl-] chembl_34 6.0 5.5 gram-positive +WDEDTQNXESBTNS-NNTHFVATSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +JYDXUWNWNUYTSD-PUBYZPQMSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +DPGFFKRTDTXTNC-NNTHFVATSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +JZFDNVVVWKIQNU-PXMDEAMVSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +JFGZCMHVNXRVIR-IWSIBTJSSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2F)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +FXUGRXADEXZRSP-PXMDEAMVSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +DLDQEHFITGFGEJ-QMGGKDRNSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +HGZPMINXHLSLPF-UNUAAEKOSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +JUDLFAQTHXKRFZ-NEMIEIFKSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +TYUZOTGZWOOVJW-CMBBICFISA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +GISQEONQNCGWPC-CMBBICFISA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +FYTYSKLPPWFXLN-PUBYZPQMSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1.[Cl-] chembl_34 4.0 gram-positive +CWMGSEFBLJTMCI-JRUHLWALSA-N CCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1.[Cl-] chembl_34 5.0 4.0 gram-positive +RNCHVVPZQILENE-NMSJBYGBSA-N CCCCCCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1.[Cl-] chembl_34 5.0 4.5 gram-positive +SPIDSZSADCVKSB-OSMRDGEFSA-N CCCCCCCCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1.[Cl-] chembl_34 5.0 gram-positive +YRMCGIVAQSXKQH-FLNCGGNMSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(F)c2F)cc1.[Cl-] chembl_34 6.0 5.5 gram-positive +LSRJMVFHPDQDSL-ZAGWXBKKSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1.[Cl-] chembl_34 4.0 4.0 gram-positive +IARGMDYVHRHMCF-LSJACRKWSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2OCC)cc1.[Cl-] chembl_34 5.5 gram-positive +JSMJZFMUIJCIJN-WXXHTBLMSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1.[Cl-] chembl_34 5.5 5.0 gram-positive +UJULWXVZRWCEGW-ICSBZGNSSA-N CCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccncc2)cc1.[Cl-] chembl_34 4.0 gram-positive +DQJRCTIPXYXDRI-GYVLLFFHSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccncc2)cc1.[Cl-] chembl_34 5.0 4.5 gram-positive +KUSVZNVFQCRUNQ-KCUXUEJTSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2cccnc2)cc1.[Cl-] chembl_34 5.0 4.5 gram-positive +SXFYSKCQKUSGCF-ZAGWXBKKSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1.[Cl-] chembl_34 5.0 4.5 gram-positive +AKMBWNRJTLVXTM-ZAGWXBKKSA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(Br)n2)cc1.[Cl-] chembl_34 5.0 4.5 gram-positive +YJTYYNLDRQNPLU-CMBBICFISA-N CCCCCCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ncccc2F)cc1.[Cl-] chembl_34 5.5 5.0 gram-positive +RYDJBURWXYCGRZ-UEIGIMKUSA-N CCCC[N+](C)(C)CC(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1.[Cl-] chembl_34 4.0 4.0 gram-positive +YRSBXWHWUFCYFB-CMBBICFISA-N CCCCCCCCC[N+](C)(C)CC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1.[Cl-] chembl_34 5.5 5.0 gram-positive +SECKOKYCUFCXDR-UHFFFAOYSA-N NC(=O)c1cccc2nc3c(Cl)ccc(Cl)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QRYKGJJMNUFTBV-UHFFFAOYSA-N CS(=O)(=O)NC(=O)c1cccc2nc3c(Cl)ccc(Cl)c3nc12 chembl_34 5.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SQTXCTBFTXYEHJ-UHFFFAOYSA-N COc1ccc(Br)c2nc3c(C(=O)O)cccc3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VUSYDDGQBBGPGG-UHFFFAOYSA-N COc1cc(Br)cc2nc3cccc(C(=O)O)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YNCYUUDRITZLAM-UHFFFAOYSA-N COc1ccc(OC)c2nc3c(C(=O)O)cccc3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FZGATWIIHKVTEX-UHFFFAOYSA-N COc1ccc(Br)c2nc3c(C(=O)NS(C)(=O)=O)cccc3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SUYYCKIMMHXBES-UHFFFAOYSA-N COc1ccc(Br)c2nc3c(C(=O)NC#N)cccc3nc12 chembl_34 4.0 4.0 gram-positive +ZCSHEDBIVXWWKI-UHFFFAOYSA-N COC(=O)c1cccc2nc3cc(Br)cc(OC)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VPSJBYGLHJHXMS-UHFFFAOYSA-N COc1cc(Br)c2nc3c(C(=O)O)cccc3nc2c1 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FFSAOGJKQRLGBF-UHFFFAOYSA-N COc1ccc2nc3c(C(=O)O)cccc3nc2c1 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UYYPKQFMGLSGFI-UHFFFAOYSA-N COC(=O)c1cccc2nc3cc(OC)cc(Br)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LEEDMKVILDETBG-UHFFFAOYSA-N O=C(NO)c1cccc2nc3cccc(Cl)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MOCGYVCSXCZGLS-UHFFFAOYSA-N N#CNC(=O)c1cccc2nc3cccc(Cl)c3nc12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LZFDZPCCRQSIDD-UHFFFAOYSA-N O=C(Nc1nnn[nH]1)c1cccc2nc3cccc(Cl)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AINIPYUFUTYALL-UHFFFAOYSA-N O=C(O)c1cccc2nc3c(Cl)ccc(Cl)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OJHKIOPHCKZTON-UHFFFAOYSA-N COC(=O)c1cccc2nc3c(Cl)ccc(Cl)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ODQWLBQFOQTWHZ-UHFFFAOYSA-N COC(=O)c1cccc2nc3cc(OC)ccc3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KLFYGZSMLNAFKP-UHFFFAOYSA-N CS(=O)(=O)NC(=O)c1cccc2nc3ccccc3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BPFCUUWSAGZTKC-UHFFFAOYSA-N CN(C(=O)c1cccc2nc3ccccc3nc12)S(C)(=O)=O chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PCYLPJFNAFQEEC-UHFFFAOYSA-N N#CNC(=O)c1cccc2nc3cccc(F)c3nc12 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NVAZMPXLZNQRAA-UHFFFAOYSA-N CS(=O)(=O)NC(=O)c1cccc2nc3cccc(F)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GVKPFIOGFPFSAR-UHFFFAOYSA-N Cc1cccc2nc3cccc(C(=O)NS(C)(=O)=O)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RLIPMYUTQOOAKK-UHFFFAOYSA-N COC(=O)c1cccc2nc3cccc(OC)c3nc12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IAPWGGQZIUEERE-UHFFFAOYSA-N NC(=O)c1cccc2nc3cccc(Cl)c3nc12 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VUZURDXXLMWGON-UHFFFAOYSA-N N#Cc1cccc2nc3cccc(Cl)c3nc12 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +OETACEOXMZFYCS-UHFFFAOYSA-N CN(C(=O)c1cccc2nc3cccc(Cl)c3nc12)S(C)(=O)=O chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YXWGHGCETSIPHS-UHFFFAOYSA-N O=C1c2cccc3c(N4CCNCC4)ccc(c23)C(=O)N1Nc1nccs1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SXGZJGKIFYSZKP-UHFFFAOYSA-N O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1Nc1nccs1 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +QCPDBEXGCHOIDE-FJKCABEUSA-N C[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@H]3OC(=O)[C@@H]4CC[C@H]5[C@@H]1CC[C@@]25[C@@H]34 chembl_34 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] fungi +WIDYUZWPFIHVCW-VDYGYMFZSA-N C[C@@H]1CO[C@@H]2C3=C(CC4[C@H](C(=O)O)CCC5[C@@H]1CC[C@]452)C(=O)C=CC3=O chembl_34 4.0 4.0 [] [] ['Terpenoids'] fungi +CELGBPNSVHKPLO-FRRCERCKSA-N CC(=O)N[C@@H](CSC1=CC(=O)C2=C(CC3[C@H](C(=O)O)CCC4[C@@H]5CC[C@]34[C@@H]2OC[C@H]5C)C1=O)C(=O)O chembl_34 4.0 [] [] ['Terpenoids'] fungi +VUPURRJSLQKYJL-POJXQBLJSA-N C[C@@H]1CO[C@@H]2c3c(O)cc4scnc4c3C[C@H]3[C@H](C(=O)O)CC[C@H]4[C@@H]1CC[C@@]243 chembl_34 4.0 [] [] ['Terpenoids'] fungi +YCSRFLMEGDYMGX-DSFMCHPJSA-N CC(=O)O[C@@H]1[C@@H](O)C(C)=CC[C@]12[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O chembl_34 4.5 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +JUPUNRIPQRYKKX-INCSLFRDSA-N COCC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)O)[C@H](O)C1=O chembl_34 4.0 ['Prezizaane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +OAMXBKFTDLDKCN-QKVVFIBJSA-N CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)=CC[C@]12[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O chembl_34 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +CFJPOVPOQRGAEZ-CNORLRFSSA-N COCC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)OC)[C@H](O)C1=O chembl_34 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +RTTDYIKRWSMBLP-OINMGDQOSA-N C[C@@H]1COC(=O)[C@H]2O[C@@](C)(O)[C@@]3(CC=C(CO)C(=O)[C@H]3O)[C@@H]12 chembl_34 4.0 ['Prezizaane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BUYWZUSDDLWZNM-GMEUVTARSA-N Cc1ccc([C@H]2[C@H](C)COC(=O)[C@H]2O)c(O)c1O chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +UJRXHQSGVCEENO-DPEBDYKLSA-N CC1C(=O)[C@@H](O)[C@@]23C[C@H]1O[C@]2(O)O[C@@H]1C(=O)OC[C@@H](C)[C@@H]13 chembl_34 4.0 ['Prezizaane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +OGOHSCJKRSLFLO-UOMAJYNRSA-N CC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)O)[C@H](O)C1=O chembl_34 4.0 ['Prezizaane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ACFYJUDPZWXDFR-SWXINMIGSA-N CC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)O)[C@@H](O)[C@H]1O chembl_34 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +KGGZFQSTZDCSND-UGQGEIBHSA-N CC(=O)O[C@@H]1C(=O)OC[C@@H](C)[C@@H]1c1ccc(C)c(O)c1O chembl_34 4.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +RAMKTNVMEKYGIC-LYBHDXBVSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1ccccc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GHGHNZXPXOMZAS-QRIBPCLWSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1ccc(Cl)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YEHINPSFJQRBDE-YBORRANPSA-N COc1ccc(C(=O)S[C@H]2CC(=O)[C@@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)[C@@H]3[C@@H]4C[C@H]5C[C@]23C[C@]5(C)O4)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FTGOSIHYMHYWRD-BGLJSKLASA-N Cc1ccc(C(=O)S[C@H]2CC(=O)[C@@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)[C@@H]3[C@@H]4C[C@H]5C[C@]23C[C@]5(C)O4)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KOANQHFVIIKIBR-QRIBPCLWSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1ccc(F)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AODNGEQDYMPUSX-QRIBPCLWSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1cccc(F)c1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UPBAGSQWGXTYAM-FYFIWLOTSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1ccccc1F chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IJERIQVTDWXQFF-QRIBPCLWSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1ccc(Br)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XMRHRTXVAXOCTA-LYBHDXBVSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1ccc(C(F)(F)F)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AKHYEBIQQKQWCS-LYBHDXBVSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1cccc(C(F)(F)F)c1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QBVLUHMVNVQOQZ-FYFIWLOTSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1ccccc1C(F)(F)F chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GXLIAZCHKBRWHE-QRIBPCLWSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 gram-positive +SFAOLXGUELWJEE-FYFIWLOTSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1cc(F)cc(F)c1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VYENFWLIXGYMEZ-LYBHDXBVSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AWIIFCKAFFASAV-GNULCCKMSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1cccs1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KPKVJHXXFLWHFI-RGWOKKCUSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)c1ccc2ccccc2c1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KGJOYNBQZAVKBN-HMNYEMRSSA-N CC(=O)S[C@H]1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@@H]2[C@@H]3C[C@H]4C[C@]12C[C@]4(C)O3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HCQPECUCWWGPCV-KLEMHQKYSA-N C[C@]12C[C@]34C[C@@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]4SC(=O)Cc1ccc(F)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RHLXZVUWXCCENX-FVISDFABSA-N Cc1ccc(S[C@H]2CC(=O)[C@@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)[C@@H]3[C@@H]4C[C@H]5C[C@]23C[C@]5(C)O4)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZMYCGGIEJQMSER-HMNYEMRSSA-N CCS[C@H]1CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)[C@@H]2[C@@H]3C[C@H]4C[C@]12C[C@]4(C)O3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VXUGWFZKXNEGCT-VZJQETHISA-N C=C1C[C@@]23CC[C@@H]1C[C@@H]2[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]3SC(=O)c1ccccc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QOMOXCYICIJOJZ-NKVFPIRZSA-N C=C1C[C@@]23CC[C@@H]1C[C@@H]2[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]3SC(C)=O chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QQIMZVCTVDFHBZ-QVRZELHHSA-N C=C1C[C@@]23CC[C@@H]1C[C@@H]2[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]3SC(=O)Cc1ccc(F)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZJAZWCCPNSJOPJ-FXSSXCPUSA-N C=C1C[C@@]23CC[C@@H]1C[C@@H]2[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C[C@@H]3Sc1ccc(C)cc1 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HBYIBLSAKVSPSZ-NSHDSACASA-N CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccccc1 chembl_34, spark 4.0 ['Dipeptides'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +WCFGVGWWLVXXBN-UHFFFAOYSA-N Cc1ccc(-c2nnn(CCCN3CCOCC3)n2)cc1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +GOWICIVFUITZKC-UHFFFAOYSA-N ClCCCn1nnnc1-c1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +HSUHCKHHACZXFB-UHFFFAOYSA-N CCOC(=O)CCn1nnc(-c2ccccc2)n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +XFVAHOYBWXJSDW-XCBNKYQSSA-N C[C@H](CS)C(=O)N[C@H](C(=O)O)c1ccc(O)cc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XFVAHOYBWXJSDW-GMSGAONNSA-N C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OWBVGHGQUMHBML-UHFFFAOYSA-N CCCCCCCCCc1cccc(O)c1C=O chembl_34 4.0 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GFYUFTNCXLKFDN-UHFFFAOYSA-N Cc1nc(C)c(COc2ccc(N3CC(CNC(=O)CCl)OC3=O)cc2)nc1C chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +TVZFWMSFHYDDJC-UHFFFAOYSA-N Cc1nc(C)c(COc2ccc(N3CC(CNC(=O)CCl)OC3=O)cc2F)nc1C chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GXNVQNYXMIEQDU-FDLBOYPASA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCc3ccccn3)S[C@H]12 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IYPZTSDEYRDCBO-SYTVJDICSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=CS[C@H]12 chembl_34 4.0 4.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GSHQFGKCDGMNHE-GLDDHUGJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN)S[C@H]12 chembl_34 5.0 4.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +HUDUDVOBSMFUTM-QIOHGKGESA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)S[C@H]12 chembl_34 5.0 4.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FLSUCZWOEMTFAQ-WTOYLMJDSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CC[S+]([O-])C3)S[C@H]12 chembl_34 5.0 4.0 gram-positive +OBLHWGCICIZCIB-GLDDHUGJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCO)S[C@H]12 chembl_34 5.0 4.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +OMSJJBDAJCLUCT-WDQDWKLCSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)S[C@H]12 chembl_34 4.0 4.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MOJIVCRQHQTAOW-NBBQQVJHSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CCNC3)S[C@H]12 chembl_34 5.0 4.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MOJIVCRQHQTAOW-QGOVLLJGSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCNC3)S[C@H]12 chembl_34 5.0 4.5 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GKQOKBWHQNGZNR-SXGAFOBKSA-N CCc1cc(O)cc(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OGYUCAZITYTEGF-YERGCBIRSA-N CCCc1cc(O)cc(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KWYWKPYHOZJYCO-SMVSGHGSSA-N CC[C@H]1/C=C(\C)[C@@H](O)C/C=C/C=C(\CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@H](O)[C@@H]2OC)C(=O)O[C@H]([C@@H](C)O)C/C=C(C)/C=C(\C)[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OIKUCPYRSNLOEF-REENTZASSA-N CCC(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC(=O)/C(CO[C@@H]3O[C@H](C)[C@@H](OC(=O)c4c(O)cc(O)cc4CC)[C@H](O)[C@@H]3OC)=C/C=C/C[C@H](O)/C(C)=C/[C@@H]2CC)OC1(C)C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JGERIZMZGNBDOX-RQSAPZEJSA-N CCc1cc(O)cc(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KSKCCKRPMSVYPY-XMJVXJPMSA-N CCc1cc(O)cc(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](O)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H](CC)OC2=O)O[C@@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WVVHOYZPHNVOMD-WAEMGOEFSA-N CCc1cc(O)cc(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H](C(C)=O)OC2=O)O[C@@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YFSGADVITVOOQP-FPQWDDAQSA-N CCc1cc(O)cc(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H](CC)OC2=O)O[C@@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MLQUUXIVLHBTQL-FMGFSIKTSA-N CCc1cc(O)cc(O)c1C(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H](CC)OC2=O)O[C@@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +DPMXZAGDKLVQHB-SSTGVLRWSA-N C=C(C=O)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C(C)=C/[C@@H](C)CC)[C@@H]2C chembl_34 6.0 5.0 5.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +CCPGLEPYZIAABI-QJAVGOATSA-N COC(=O)[C@]12Oc3cc(C)c(-c4ccc(O)c5c4O[C@@]4(C(=O)OC)C(=C(O)C[C@@H](C)[C@H]4O)C5=O)c(O)c3C(=O)C1=C(O)CC[C@H]2O chembl_34 4.0 5.0 5.0 ['Anthraquinones and anthrones', 'Methyl xanthones'] ['Xanthones', 'Polycyclic aromatic polyketides'] ['Polyketides'] fungi +ZOUCCWNQJGRTRD-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(C)=O.[Cl-] chembl_34 5.5 gram-positive +PYRIBUWOTSBLPT-UHFFFAOYSA-N COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1O.[Cl-] chembl_34 6.0 gram-positive +YKXIOCYYZJGZMT-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)C(C)(C)C.[Br-] chembl_34 4.0 gram-positive +RZXXHOULUBZHKS-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)C12CC3CC(CC(C3)C1)C2.[Br-] chembl_34 5.5 gram-positive +YXUWWKFOLGOMHO-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)c1ccc(C)cc1.[Br-] chembl_34 5.0 gram-positive +GWBOLPVZMDNROO-UHFFFAOYSA-N COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NCc1ccccc1.[Cl-] chembl_34 4.0 gram-positive +LEVOHBYRSYGRNS-UHFFFAOYSA-N COc1ccc(Nc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)cc1.[Cl-] chembl_34 4.0 gram-positive +AEXHYWJJOFGCQQ-UHFFFAOYSA-N COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NCc1ccco1.[Cl-] chembl_34 4.0 gram-positive +WWOHXHRCVGUPBU-UHFFFAOYSA-N COc1ccc(Nc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)c(OC)c1.[Cl-] chembl_34 5.0 gram-positive +LDJUCNXUWAEDFU-UHFFFAOYSA-N COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1N.[Cl-] chembl_34 5.0 gram-positive +XICFGCDMCKYDBH-UHFFFAOYSA-N COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NC(=O)CC1CCCC1.[Cl-] chembl_34 5.0 gram-positive +RBHBWSJBTUIPDD-UHFFFAOYSA-N COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NC(=O)c1cc(C)n(C)n1.[Cl-] chembl_34 5.0 gram-positive +BFXQYHMNGQGWDD-UHFFFAOYSA-N COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1NC(=O)c1csnn1.[Cl-] chembl_34 6.0 gram-positive +PSPKPPWWJVQSGO-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)c1ccccc1.[Br-] chembl_34 5.0 gram-positive +NULOJHAQGUYWLK-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)c1ccc(F)cc1.[Br-] chembl_34 5.0 gram-positive +JQATXSQPRVKYKW-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)c1ccccc1OC(F)(F)F.[Br-] chembl_34 5.0 gram-positive +OJOOHZDIIYQUOU-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)c1cccc(OC(F)(F)F)c1.[Br-] chembl_34 5.0 gram-positive +LLLNLPJBMLKLKG-UHFFFAOYSA-M COc1ccc(C(=O)COc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)cc1C(F)(F)F.[Br-] chembl_34 5.0 gram-positive +ZOSKHNSUIMMRSW-UHFFFAOYSA-M COc1cccc(C(=O)COc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)c1.[Br-] chembl_34 5.0 gram-positive +VVOIFRARHIZCJD-GHMZBOCLSA-N CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +WEYAPUCXWINQDH-GHMZBOCLSA-N CC(=O)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CO)NC(=O)C(Cl)Cl chembl_34 5.0 acid-fast +LIORFVJNOMERKY-HUUCEWRRSA-N O=C(O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CO)NC(=O)C(Cl)Cl)c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 acid-fast +LAONCLCOCCMFGL-NPMABZOXSA-N COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(COC(=O)c1c(C)c(C)c(O)c(C)c1O)OC2=O chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +REUACJUQRKZNRP-YTEVENLXSA-N COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(COC(=O)c1c(O)cc(O)c(C)c1C)OC2=O chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SUHKJLOOFODABJ-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cccc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +INFDRNPSISUGST-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)ccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +KMFGCJWPFAWJQJ-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)ccc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XFBWAOKZRJKTSZ-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3cc(OC)ccc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MGSCFPDGTQAGJG-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccc(OC)cc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZPGXCFLEPOTDQN-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3ccc(OC)cc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VUXBZLRWSUXXKG-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCCN(C)C)c3ccc(OC)cc3n2)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CNXZLNYHPLJODW-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccc(OC)cc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KALYBLCPMCWTDM-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)cc(OC)cc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +YXTIUOGLXGCFRY-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3c(OC)cc(OC)cc3n2)cc1 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RVXHOMAHKDADGD-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)c(OC)cc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +FHUPGUSCOXVTFF-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)c(OC)cc3n2)cc1 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +DHWIZECKOOPCKX-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)cc(OC)c3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ZJMANDMETRMHHL-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)cc(OC)c3n2)cc1 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SAMXDQRGFGIMMH-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(OC)cc(OC)c3n2)cc1 chembl_34 5.0 ['Isoquinoline alkaloids', 'Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SYYBFXZADKVYHS-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3ccc(OC)cc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NUPHAHUNOVWYAU-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(OC)c(OC)cc3n2)cc1 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ANVGVTDRJQDASL-XSOCUFIGSA-N C[C@@H](O)[C@H](NC(=O)CCCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN)[C@@H](C)O chembl_34 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YQHAILXGMKQXIW-ZSDXAXEOSA-N C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN)[C@@H](O)CN)[C@@H](O)CN chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JRNBRMHEYSNATH-VHVQHWPMSA-N C[C@H](NC(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RCRHNWBTCGMADQ-HMTXKDHVSA-N C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +SVIYUQRXTPIBDQ-ZSDXAXEOSA-N C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N/C(=C\CCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AKLMOTXRNKFFBU-YPEZZNMWSA-N C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LOKVKGZSQMCOCP-ZSDXAXEOSA-N C[C@H](NC(=O)/C(=C/CCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)NCCCCN chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VIALGWYTAVCHQX-MPWCHQLJSA-N N=C(N)NCC/C=C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UHGXRKBTFJBHME-WGGGZJMGSA-N N=C(N)NCC/C=C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +POYUIZGQAVUFMW-WGGGZJMGSA-N N=C(N)NCC/C=C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +NIDBUKJMAOWGNJ-NJWCNJCVSA-N C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 [] ['Oligopeptides', 'Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +DVUWDLOGHIFDPE-VKHJVMAVSA-N N=C(N)NCC/C=C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +OSJKLRKXXMDVLV-DLEOYYPKSA-N N=C(N)NCC/C=C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +NMEJYCIXAIITGE-YSJWKEMUSA-N CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.5 [] ['Oligopeptides', 'Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +KVUVOHTZBDPNFV-MKISKBQUSA-N CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +IUZZMVQESPJCGQ-AVAXUQAISA-N C/C=C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GEZQLNSFDNMVCC-KMVYHPMSSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GEZQLNSFDNMVCC-VEFUFTHHSA-N N=C(N)NCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +XSHFOVGJBQHRML-IJCHSLIJSA-N N=C(N)NCC/C=C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCO chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +INQILLJABGRFJE-SAQZDYGHSA-N N=C(N)NCC/C=C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)O chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VFODIGMPMDOVDF-SLXJRBCYSA-N N=C(N)NCC/C=C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VQUGHNAKLLLLKI-YKEDTOGJSA-N C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)O chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KIVRNVDKONPPHI-MYYYXRDXSA-N CC(C)C(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C12CCOCC2)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +GISRZWDCRUKEOX-QQXSKIMKSA-N CC(C)C(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C12CCCCC2)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +NRUDOOXCWIKUKA-MYYYXRDXSA-N CC(C)C(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C12CCCC2)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +NCRGEOHXADCDDA-OYKKKHCWSA-N CC(C)C(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C12CCC2)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.0 [] [] [] gram-negative +XNBSLAFYFUBSNS-CFQWXEPESA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CCl)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +NRUDOOXCWIKUKA-RUZNIYBKSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)C12CCCC2)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +HXYMFNRGAKQNGF-XPWRFNMESA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(COCc2cc(=O)c(O)cn2O)nn1)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QJNCTJZAYALIQB-KXVYWQBUSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(=O)CNC(=O)c1cc(=O)c(OC(c2ccccc2)c2ccccc2)cn1O)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XTTUNKHFFPJTJJ-VYSMDZSLSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(=O)CNC(=O)c1cc(=O)c(O)c[nH]1)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 4.0 [] [] [] gram-negative +SNBIYVRVNDBKCL-VIQXEZNESA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(=O)C1CN(C(=O)c2ccc(O)c(O)c2Cl)C1)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.0 [] [] [] gram-negative +QGRKCSLEXTVUEH-OXDUKBCLSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(=O)c1ccc(O)c(O)c1Cl)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 4.0 [] [] [] gram-negative +YKSFYQHIVQMZFC-FTFWYGBNSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CSc1nc(=O)c(O)nn1C)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IJVJGGVOLFSBAD-WWIYTYRCSA-N Cc1nnc(SC[C@@H]2[C@H](NC(=O)/C(=N\OC(c3cc(=O)c(O)cn3O)C(C)C)c3csc(N)n3)C(=O)N2S(=O)(=O)O)s1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +CVCLQCDIQLIELW-CIGAVUEISA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CSc1nnn[nH]1)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QEIADDFSOCXHSW-UAJJHBMPSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CSc1nc2ccccc2o1)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GPCHKPXHWZLNPF-BVINROBQSA-N Cc1csc(SC[C@@H]2[C@H](NC(=O)/C(=N\OC(c3cc(=O)c(O)cn3O)C(C)C)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SVMDFPQWXBRFBH-ZVGMXUMPSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1CCNC1=O)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PUHWPFVHQFFBIV-SNRGHTINSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1CCNCC1)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FZEAQBPVASNILJ-SELYISGFSA-N COC[C@@H]1[C@H](NC(=O)/C(=N\OC(c2cc(=O)c(O)cn2O)C(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +HFRHBDXMVFBCTQ-PMJMDEMESA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(N)=O)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 6.0 [] [] [] gram-negative +APRQMYRXBBDFBL-PKTUHZQXSA-N CC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OC(c2cc(=O)c(O)cn2O)C(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +ADSMFKPKZYUDOU-ULNKGZSWSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COS(=O)(=O)O)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +IXVLSERAFAZBJV-ULNKGZSWSA-N CC(C)C(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CO)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +WJYIVBQCJAQUEF-ZOIBTUCQSA-N C=CC1[C@H](NC(=O)/C(=N\OC(c2cc(=O)c(O)cn2O)C(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +JTUKPGGZOCAFGS-ZOIBTUCQSA-N C#CC1[C@H](NC(=O)/C(=N\OC(c2cc(=O)c(O)cn2O)C(C)C)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 4.0 [] [] [] gram-negative +JHOQAFDYAPAHJB-MXAYSNPKSA-N CC(C)C(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1(CF)CF)c1csc(N)n1)c1cc(=O)c(O)cn1O chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ZSPSVLUYAIOHTR-UHFFFAOYSA-N CCCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N(C)C)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MRCOZNYCAHGPJX-UHFFFAOYSA-N CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N(C)C)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LKHKKFPMAAJGCB-UHFFFAOYSA-N CCCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N4CCN(C)CC4)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CFQXNYLKJIJMEH-UHFFFAOYSA-N CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N4CCN(C)CC4)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LNRVGBDOFAJJCY-UHFFFAOYSA-N CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NN)n3)s2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JLKANRUPHCOONJ-UHFFFAOYSA-N CCCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(N4CC(O)C4)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HYEUWQUTIGKKEZ-UHFFFAOYSA-N CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(N4CC(O)C4)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CXUKRIYJQQXCMX-UHFFFAOYSA-N CCCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N4CCOCC4)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SDGNNJCUCVFNCX-UHFFFAOYSA-N CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N4CCOCC4)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VAUMOFKMMQXSQM-UHFFFAOYSA-N CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NN4CCOCC4)n3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AQIRINYETZIUQR-UHFFFAOYSA-N CCCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N)n3)s2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NZPSHGNLCBESKM-UHFFFAOYSA-N CCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N)n3)s2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IOAHPRLCTAMDBN-UHFFFAOYSA-N CCCCCCCCOc1ccc(-c2nc(C)c(-c3ccnc(NN)n3)s2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ACMIJDVJWLMBCX-PXAZEXFGSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCN[C@H]4C3)c12 chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AMDZGATUVVNPGU-NSHDSACASA-N CC[C@H](C)C(=O)c1c(O)cc(O)cc1OCCC(C)C chembl_34 6.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +JZHRHSJPSFXPFK-LYKKTTPLSA-N CC[C@H](C)C(=O)c1c(O)cc(O)cc1OCCC(C)CCCC(C)C chembl_34 6.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +SFAJUEGKEVPLCZ-NSHDSACASA-N CC[C@H](C)C(=O)c1c(O)cc(O)cc1OCC=C(C)C chembl_34 5.0 ['Acyl phloroglucinols', 'Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +HAYWIKBDKJMSGN-SFQUDFHCSA-N CC(C)=CCC/C(C)=C/COc1cc(O)cc(O)c1C(=O)c1ccccc1 chembl_34, spark 5.5 ['Acyl phloroglucinols', 'Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +OFEMITCUPGZWBO-LTGZKZEYSA-N CCCCCCCCCC(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C chembl_34 3.5 ['Acyl phloroglucinols', 'Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +HYAUDAXJDUZTIV-LFIBNONCSA-N CCCCC(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C chembl_34 6.0 ['Acyl phloroglucinols', 'Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +AIIDZXUGOHJETB-XNTDXEJSSA-N CCCC(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C chembl_34 6.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +KGADFQVWJHOWOJ-NTEUORMPSA-N CCC(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C chembl_34 6.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +WUUWWSKCOZFPAB-MDWZMJQESA-N CC(=O)c1c(O)cc(O)cc1OC/C=C(\C)CCC=C(C)C chembl_34 5.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +UPGWVMVWHVFAEW-SFHVURJKSA-N CCCCCCCCCCCCOc1cc(O)cc(O)c1C(=O)[C@@H](C)CC chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +CZSIBAQAJQUBNF-INIZCTEOSA-N CCCCCCCCCCOc1cc(O)cc(O)c1C(=O)[C@@H](C)CC chembl_34 6.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +VJFXTFHTJGZISY-AWEZNQCLSA-N CCCCCCCCOc1cc(O)cc(O)c1C(=O)[C@@H](C)CC chembl_34 6.5 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +PYSKXBBLURERTJ-LBPRGKRZSA-N CC[C@H](C)C(=O)c1c(O)cc(O)cc1OCc1ccccc1 chembl_34 5.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +WTLWHCXHBPMLJQ-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OCCCN(C)C)ccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GBCNIHVJHDAKGF-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OCCCN4CCOCC4)ccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KXWGMYZIXDSZNE-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OCCN(CC)CC)ccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YFWXANBARVEMPX-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(O)ccc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RZSUMFSTZQMGTO-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(O)ccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +KWNOBZXEHMMKES-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC(=O)c4ccccc4)ccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MZXKUOIRUOPXME-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OCCCN(C)C)ccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MQYDILHDGDNLPO-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OCCCN4CCOCC4)ccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZPBQCHGDWUSABM-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OCCN(CC)CC)ccc3n2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +OTXKMEFTNRPLJI-UHFFFAOYSA-N CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 chembl_34 4.0 [] [] [] gram-positive +LVBGGBXYXDICSP-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PVKTUPSPVOCINT-UHFFFAOYSA-N CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +RSVYERVUTYOQAF-OKILXGFUSA-N C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)C1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FYTJZMYSPXMLMD-UHFFFAOYSA-N COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)o2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PIKIPNFUJWKSGG-GASCZTMLSA-N C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)cc2)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KNCVTAAKFXMEOK-GASCZTMLSA-N C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Br)cc4)o3)cc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MUFWACTWLZUTDH-GASCZTMLSA-N C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)C1 chembl_34 4.0 gram-positive +QYEQOITWQOHMCC-IYBDPMFKSA-N C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccc(C#N)c4)o3)cc2)C1 chembl_34 5.0 gram-positive +NZVRVVPCUYNWPJ-IYBDPMFKSA-N COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)cc3)o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BDAMVSRRCJKIGV-GASCZTMLSA-N C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)cc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HETZBPREYFGYBC-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 chembl_34 4.0 [] [] [] gram-positive +CNCWDFPNPFRLQA-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZUQMUNNWBJPZPL-UHFFFAOYSA-N C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 chembl_34 4.0 [] [] [] gram-positive +DJQMRTOWBCKCIR-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(S(=O)(=O)NC2CC2)cc1 chembl_34 5.0 [] [] [] gram-positive +MHEGZEYLSYNETJ-UHFFFAOYSA-N CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 chembl_34 5.0 [] [] [] gram-positive +MCCSAKXBTPVEOW-UHFFFAOYSA-N CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 chembl_34 4.0 [] [] [] gram-positive +JTFQEGKKIIVNCW-JCKKSSKCSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +JTFQEGKKIIVNCW-TWEISBRZSA-N C[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +WIKGQAQJGCZGOW-NWBLWUIWSA-N Nc1nc(/C(=N/O[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[N+]4(CCNC(=O)c5ccc(O)c(O)c5Cl)CCCC4)CS[C@H]23)cs1 chembl_34 6.5 gram-negative +IWPIZEARBREHQB-DWUHQNGNSA-N Nc1nc(/C(=N/O[C@H](C(=O)O)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[N+]4(CCNC(=O)c5ccc(O)c(O)c5Cl)CCCC4)CS[C@H]23)cs1 chembl_34 7.0 gram-negative +VHNLWHDREPNBOW-OOWIMERYSA-N Nc1nc(/C(=N/OCc2cccc(C(=O)O)c2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[N+]4(CCNC(=O)c5ccc(O)c(O)c5Cl)CCCC4)CS[C@H]23)cs1 chembl_34 6.0 gram-negative +PUHCLLMNOIVKQG-IQGLISFBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1nsc(N)n1)C(=O)O chembl_34 7.0 gram-negative +SJCGCNCCHRCELZ-NIYFSFCBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O chembl_34 6.0 gram-negative +AOJSGUAMMXUEKP-AHHCZTPTSA-N C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC[C@H](NC(=O)c4ccc(O)c(O)c4Cl)C(=O)O)c4csc(N)n4)[C@H]3SC2)CCCC1 chembl_34 6.0 gram-negative +YKBACUJDHHUVGM-HKVFQQTMSA-N NCC[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC[C@H](NC(=O)c4ccc(O)c(O)c4Cl)C(=O)O)c4csc(N)n4)[C@H]3SC2)CCCC1 chembl_34 7.0 gram-negative +QTIUQTSVQSZDIW-IRYIGKPUSA-N C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CNC(=O)c4ccc(O)c(O)c4Cl)C(=O)O)c4csc(N)n4)[C@H]3SC2)CCCC1 chembl_34 6.0 gram-negative +JYAOUAAFVWLUQH-ADLZZSLISA-N NCC[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CNC(=O)c4ccc(O)c(O)c4Cl)C(=O)O)c4csc(N)n4)[C@H]3SC2)CCCC1 chembl_34 7.0 gram-negative +TVFHWVYNIXKDIU-KBMIEXCESA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCN(C(=O)c4ccc(O)c(O)c4Cl)CC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +DBPPRLRVDVJOCL-FQRUVTKNSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 7.0 gram-negative +YITDFBBMTPWNTK-LXCWDIJASA-N C[C@@H](C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)CCCC1)NC(=O)c1ccc(O)c(O)c1Cl chembl_34 7.0 gram-negative +UXLYLYMMUXOWJW-JIPXPUAJSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +LITOVKNGFJOTKL-HOYKHHGWSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)(C)CCNC(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +PRFAWDDQJOIRQS-JIPXPUAJSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.5 gram-negative +YBHISBWRYUOBTB-SONIDQRYSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)(C)[C@@H]3CCN(C(=O)c4ccc(O)c(O)c4Cl)C3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +IWFMLSLYYSEWEM-JIPXPUAJSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+](C)(C)C3CCN(C(=O)c4ccc(O)c(O)c4Cl)CC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +GDMUSAGDKKOZNA-WVTZLKTGSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(CNC(=O)c5ccc(O)c(O)c5Cl)(CC3)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +KTQRZTRGSFNCIH-NTRGXWJISA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(CC3)N(C(=O)c3ccc(O)c(O)c3Cl)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 7.0 gram-negative +XEJDREXFVBFOQE-JHNYDJCNSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N@+]34CCC[C@H]3CN(C(=O)c3ccc(O)c(O)c3Cl)CC4)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +LBGUIXJRHVOHJJ-BGXWZIEYSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N@+]3(C)[C@@H]4CC[C@H]3C[C@@H](NC(=O)c3ccc(O)c(O)c3Cl)C4)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +IELOEWOYGZTNLJ-KJBAQCJRSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N@@+]3(C)C[C@H]4CN(C(=O)c5ccc(O)c(O)c5Cl)C[C@H]4C3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +NLFQFMZFCJOHDV-XBTVHXOFSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)C[C@H]4C[C@@H]3CN4C(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +CUDNWPKFWJLPPK-VHSHMJAOSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCN)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.0 gram-negative +FPHFUUHXZRSPCF-KBMIEXCESA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(NC(=O)c4ccc(O)c(O)c4Cl)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +OWCJYFOYGMRKID-JIPXPUAJSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc4cc(NC(=O)c5ccc(O)c(O)c5Cl)ccn4c3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +ANLDOJUELVTVNU-IQGLISFBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cc(NC(=O)c4ccc(O)c(O)c4Cl)c4n3CCN4)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +OHNVEFGCJUYHSA-CJFMBICVSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)Nc4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +LTEJHOFRCYMMNQ-QFQXNSOFSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCC(=O)Nc4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +PGJVTHUGNHZSTJ-JIPXPUAJSA-N CN(CC[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3SC2)CCCC1)C(=O)c1ccc(O)c(O)c1Cl chembl_34 6.0 gram-negative +BHHWJMKHWHOXKF-FQRUVTKNSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(Cc4nnc(-c5ccc(O)c(O)c5Cl)o4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +OTNHPIYUBQDMDU-FQRUVTKNSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4cc(O)c(O)c(Cl)c4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 7.0 gram-negative +UOSVFMQXUWHQCF-VZQSRBFQSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(=O)n(O)c4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.0 gram-negative +WLYZPTLPCHUZLE-VZQSRBFQSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4cc(=O)c(O)cn4O)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +NELSSOYHUFKPGX-KBMIEXCESA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4[nH]cc(O)c(=O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.0 gram-negative +FLUOBTUZAAGHPE-CJFMBICVSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4cc(=O)c(O)c[nH]4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.5 gram-negative +UCHYYVODFWKSCG-GNCUCHJPSA-N COc1c(O)ccc(C(=O)NCC[N+]2(CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@H]4SC3)CCCC2)c1Cl chembl_34 5.0 gram-negative +XSQOHSMPISVWRZ-NFQMXDRXSA-N COc1c(C(=O)NCC[N+]2(CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@H]4SC3)CCCC2)ccc(O)c1O chembl_34 6.0 gram-negative +FUTRNEXAQQHBJP-NIYFSFCBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4O)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.0 gram-negative +NPMHJGHSRCKOBS-JIPXPUAJSA-N Cc1c(C(=O)NCC[N+]2(CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@H]4SC3)CCCC2)ccc(O)c1O chembl_34 6.0 gram-negative +QIPJRGPIJPPVLF-FQRUVTKNSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4cccc(O)c4O)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +RZHVZVWFDCESKC-QFQXNSOFSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +LAIQDBWNBXZCBS-NIYFSFCBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4cc(Cl)c(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 7.0 gram-negative +LLRHSQNIGAHWCZ-FQRUVTKNSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4F)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +HTDJOPXRXYXLSY-QFQXNSOFSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4cc(O)c(O)cc4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +ZPVWBRPNXJUKRN-SKCUWOTOSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCCN4C(=O)c3ccc(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 5.5 gram-negative +LBUPQUCEMUEBBO-FQRUVTKNSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[N+]4(CCNC(=O)c5ccc(O)c(O)c5Cl)CCCC4)CS[C@H]23)cs1 chembl_34 6.0 gram-negative +OUBQGXIKXCFNDB-KBMIEXCESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1 chembl_34 5.5 gram-negative +ITFLASALMFDLLI-MLTDTWSRSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4ccc(O)c(O)c4Cl)cc3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +DPCBACPQYAAEEZ-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1ccco1)c1c(O)c2ccccc2oc1=O chembl_34 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GGWIGGMSOWGWLR-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1ccccc1)c1c(O)c2ccccc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YHDCFNNSXDDVFN-UHFFFAOYSA-N COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1OC chembl_34 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VZOCTAWZKUZTMQ-UHFFFAOYSA-N CCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 chembl_34 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KNWCXLIAEWMGIS-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1cccc(F)c1)c1c(O)c2ccccc2oc1=O chembl_34 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OGZSNWHXIZDTOX-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O chembl_34 3.0 3.0 gram-positive +CIFQMYGGABFTLD-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1ccc(O)cc1)c1c(O)c2ccccc2oc1=O chembl_34 2.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +HWEHKAUJLGXRBG-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1cccc(Br)c1)c1c(O)c2ccccc2oc1=O chembl_34 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XJJPVDONOLMSOS-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O chembl_34 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AMQVHASIFJZFOS-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O chembl_34 3.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +WMLKBRWSURUCED-UHFFFAOYSA-N Cc1[nH][nH]c(=O)c1C(c1ccccc1[N+](=O)[O-])C1C(=O)NC(=O)NC1=O chembl_34 2.0 3.0 gram-negative +XMBUZLLQMNCMRW-UHFFFAOYSA-N COc1cc(C(c2c(C)[nH][nH]c2=O)C2C(=O)NC(=O)NC2=O)ccc1O chembl_34 3.0 3.0 ['Simple diketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DRWGFFGVVMNWJE-UHFFFAOYSA-N Cc1[nH][nH]c(=O)c1C(c1ccc(N(C)C)cc1)C1C(=O)NC(=O)NC1=O chembl_34 3.0 3.0 [] ['Peptide alkaloids', 'Pseudoalkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +AVKJCABNCSCNHO-UHFFFAOYSA-N COc1cc(C(c2c(C)[nH][nH]c2=O)C2C(=O)NC(=O)NC2=O)cc(OC)c1OC chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +VJHTYWZFXRSFDA-UHFFFAOYSA-N COc1ccc(C(c2c(C)[nH][nH]c2=O)C2C(=O)NC(=O)NC2=O)cc1OC chembl_34 3.0 3.0 ['Simple diketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +DETFHNGQHBKOFP-UHFFFAOYSA-N Cc1[nH][nH]c(=O)c1C(c1cccc([N+](=O)[O-])c1)C1C(=O)NC(=O)NC1=O chembl_34 3.0 3.0 gram-positive +DONLIZRLKQMEPC-UHFFFAOYSA-N COc1ccc(C(c2c(C)[nH][nH]c2=O)C2C(=O)NC(=O)NC2=O)cc1 chembl_34 2.0 3.0 ['Simple diketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +TUGIFLNTZBVMCK-UHFFFAOYSA-N Cc1[nH][nH]c(=O)c1C(c1cccc(F)c1)C1C(=O)NC(=O)NC1=O chembl_34 3.0 3.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GRIAHLIMGUAINZ-UHFFFAOYSA-N Cc1ccc(C(c2c(C)[nH][nH]c2=O)C2C(=O)NC(=O)NC2=O)cc1 chembl_34 2.0 3.0 [] ['Peptide alkaloids', 'Pseudoalkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +BGSNGNHFBMNPJK-UHFFFAOYSA-N Cc1[nH][nH]c(=O)c1C(c1ccc(Br)cc1)C1C(=O)NC(=O)NC1=O chembl_34 3.0 3.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +AAIBGVYXZVQDQE-UHFFFAOYSA-N Cc1[nH][nH]c(=O)c1C(c1ccc(Cl)cc1)C1C(=O)NC(=O)NC1=O chembl_34 3.0 3.0 ['Simple diketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +PPWFSCGYUDJYFX-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)NCCNC(=N)N)c1.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +GGRMKXZDSQWTPM-UHFFFAOYSA-N CN(c1ccc(C(=O)NCCCNC(=N)N)cc1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GNNWSCJFFNDNNR-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)NCCCCNC(=N)N)c1.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JGXMKSDWPZBPPY-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)NCCNC(=N)N)c1.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +PCOZDJHSDVIQCV-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)NCCN)c1.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +NOUUYPGXJQOLFC-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)NCCN)c1.Cl chembl_34 4.0 4.0 [] [] [] gram-positive +BXGCMFXIAFZIAH-UHFFFAOYSA-N CN(c1cccc(C(=O)NCCNC(=N)N)c1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +TUXQQSKKCOSMKC-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(=O)NCCNC(=N)N)c2)c1.Cl chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HKWBCSXTAAXFNO-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(CC(=O)NCCNC(=N)N)cc2)c1.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +AFNCXORQJIVWBL-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)NCc2ccc(C(=O)NCCNC(=N)N)cc2)c1.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JZPHLIHNPICPRK-UHFFFAOYSA-N CN(c1ccc(C(=O)NCCNC(=N)N)cc1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XMKGGTAUYYJZSJ-UHFFFAOYSA-N COc1c(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)NCCNC(=N)N)cc2)cc1C(C)(C)C.Cl chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WYFGPESILHUOES-UHFFFAOYSA-N Cc1cc(C(=O)NCCNC(=N)N)ccc1NS(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DTBPMJVIDWGNLY-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)NCCNC(=N)N)cc2)c1.Cl chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZVLUYPCOKNMHEL-UHFFFAOYSA-N Cl.N=C(N)NCCNC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 chembl_34 4.0 [] [] [] gram-positive +SGLUXXWLJUEDBP-FERBBOLQSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCNC(=N)N)c1.Cl chembl_34 4.0 4.0 [] [] [] gram-positive +IBFUOWGFSSEWRP-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)N2CCC(C(=O)NCCNC(=N)N)CC2)c1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VMLXGYHVACYZRF-UHFFFAOYSA-N CN(c1cccc(C(=O)NCCN)c1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.5 [] [] [] gram-positive +XIENHIQTYRXXMQ-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(=O)NCCN)c2)c1.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +SDETXHJPAUWINC-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(CC(=O)NCCN)cc2)c1.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +LVFPZVXMTQWDEE-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)NCc2ccc(C(=O)NCCN)cc2)c1.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +BLMYTHKMPZJVFT-UHFFFAOYSA-N CN(c1ccc(C(=O)NCCCN)cc1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KKIOTIMDCJKCNZ-UHFFFAOYSA-N CN(c1ccc(C(=O)NCCN)cc1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cl chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RGHRWMXGDFTSJA-UHFFFAOYSA-N CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)NCCN)cc2)c1.Cl chembl_34 4.5 4.0 [] [] [] gram-positive +HLGRETNNSYWBLL-UHFFFAOYSA-N Cc1cc(C)cc(S(=O)(=O)Nc2ccc(C(=O)NCCNC(=N)N)cc2)c1.Cl chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MJZBYKHUGYDPKZ-UHFFFAOYSA-N Cc1ccn2c(=O)c3cccc(F)c3nc2c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +HNCDFJGLXRQYGP-UHFFFAOYSA-N O=c1c2cccc(F)c2nc2ccccn12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CQBYGIYZYWCSEX-UHFFFAOYSA-N O=c1c2cccc(Cl)c2nc2c3ccccc3ccn12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YNZHOANPDIANBQ-UHFFFAOYSA-N O=c1c2cccc(Cl)c2nc2ccc(F)cn12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DPOVJGFNGGNCJN-UHFFFAOYSA-N O=c1c2cccc(Cl)c2nc2c(Cl)cccn12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QVGMFDIDAPGKGJ-UHFFFAOYSA-N Cc1ccn2c(=O)c3cccc(Cl)c3nc2c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GUYSOLSJMOHGTH-UHFFFAOYSA-N Cc1cccn2c(=O)c3cccc(Cl)c3nc12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +IMTKKZFGGCXVCS-UHFFFAOYSA-N O=c1c2cccc(Cl)c2nc2ccccn12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MJJZERWJSIDIOV-UHFFFAOYSA-N O=c1c2ccc(F)cc2nc2ccccn12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MEGBFUMMENNTJY-UHFFFAOYSA-N O=c1c2ccc(Cl)cc2nc2ccccn12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YXWCFUAOBURIJK-UHFFFAOYSA-N Cc1cccn2c(=O)c3ccc(Br)cc3nc12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MDYYXZIHEBXPHX-UHFFFAOYSA-N Cc1ccn2c(=O)c3cc(Br)ccc3nc2c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UKMSYNAAJSZQMQ-UHFFFAOYSA-N Cc1cccn2c(=O)c3cc(Br)ccc3nc12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MAFVLKCFIPVRJX-UHFFFAOYSA-N O=c1c2ccccc2nc2c(F)cc(F)cn12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XCICBFCSOOKUCL-UHFFFAOYSA-N Cc1cccn2c(=O)c3ccccc3nc12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MONJTOUXCWKOFS-UHFFFAOYSA-N O=c1c2ccccc2nc2ccccn12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RHWYYLHHMOGFMD-XEXKQEQESA-N C[C@H](CCC(=O)NCCNCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ZQWXJGYPTUVFGF-SOJMMWAJSA-N C[C@H](CCC(=O)NCCCCCNCCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 [] ['Steroids'] ['Terpenoids'] gram-positive +XCDCPAPNUBVNEG-BYHVWZCPSA-N C[C@H](CCC(=O)NCCNCCNCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 5.0 [] ['Steroids'] ['Terpenoids'] gram-positive +VBEXROICVMHLSP-ZFJKLULRSA-N CCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C2=COC(c3c(C)cccc3O)=CC2=C(Cl)C1=O chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +NVHCPOZPGZLIDP-ZZMKLGTMSA-N CCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C2=COC(C3=C(C)CC(O)CC3=O)=CC2=C(Cl)C1=O chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +DJZXCCZVNHDZCQ-KKVDNXFESA-N CCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O chembl_34 6.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +NAHFQFLYAGOHFW-KRWDZBQOSA-N Cc1cccc(O)c1C1=CC2=C(Cl)C(=O)[C@@](C)(O)C(=O)C2=CO1 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +JCWXWRIQSPDSKY-MIFVOYFBSA-N CC(C)=CCC/C(C)=C/COC(=O)/C=C/c1ccccc1 chembl_34 2.0 2.0 [] [] ['Terpenoids'] gram-positive +ZQBSQGXPHDABSV-HLCISAKDSA-N CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O chembl_34 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XLRIJUDLSZEHFF-NIFVBKMISA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O.O=S(=O)(O)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KSRDJVKWHDQVBQ-VKSNPQIYSA-N COc1cc(/C=C/C(=O)OC/C=C(/C)CCC=C(C)C)ccc1O chembl_34 5.0 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +YFASDGOQOINOOM-SVJYBPAOSA-N CC(C)=CCC/C(C)=C\COC(=O)/C=C/c1ccc(O)cc1 chembl_34 4.5 [] ['Monoterpenoids'] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-positive +GJODLAIRWXGRCA-UHFFFAOYSA-M [Br-].c1ccc2c(CC[n+]3cc(-c4c[nH]c5ccccc45)cc(-c4c[nH]c5ccccc45)c3)c[nH]c2c1 chembl_34 6.0 5.0 gram-positive +RBQQCKBSBZFKRZ-UHFFFAOYSA-N c1ccc2c(-c3cncc(-c4c[nH]c5ccccc45)c3)c[nH]c2c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +JCZNWICKFKMZDX-UHFFFAOYSA-M CC[n+]1cc(-c2c[nH]c3ccccc23)cc(-c2c[nH]c3ccccc23)c1.[Br-] chembl_34 6.0 4.0 5.0 gram-positive +COPXWRYLPOUDRM-UHFFFAOYSA-M [Br-].c1ccc2c(CC[n+]3cccc(-c4c[nH]c5ccccc45)c3)c[nH]c2c1 chembl_34 4.5 4.0 gram-positive +VTCSOKNICUBHAL-UHFFFAOYSA-N c1cncc(-c2c[nH]c3ccccc23)c1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IUGCXTBYCDNZFR-UHFFFAOYSA-M [Br-].c1cc[n+](CCc2c[nH]c3ccccc23)cc1 chembl_34 4.0 fungi +KSBURBBFSNGUJN-UHFFFAOYSA-M Brc1cc(Br)c[n+](CCc2c[nH]c3ccccc23)c1.[Br-] chembl_34 4.0 fungi +OSILYAZEKLSQFC-YRMWVMITSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +GRJIAKOINYSGII-CAMFYAJYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](NC(=O)[C@@H](N)CCCCN)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] [] gram-negative +MSLYZOWSFACFDS-XCQWKTPNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](NC(=O)CN)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +GQXJRKJYANLTOJ-MPWNOHAMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](NCCN)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +XDJYMJULXQKGMM-SHICCBOJSA-N CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PDJRBVYBPPZSKF-PWQNNWMXSA-N CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)/C=C\N/C=C\C(=O)[C@]1(C)[C@@H]2[C@@H](C=C[C@@H]1[C@H](C)CC)[C@H](O)[C@H](O)C[C@H]2C chembl_34 7.0 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +RUWNRVLIIRBBOD-UHFFFAOYSA-N OCc1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 chembl_34 5.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LBIRKCZPNBQTRQ-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccccc3)cc2Cn2cc(CO)nn2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HISBMIBTYNVKNY-UHFFFAOYSA-N CCCCCCc1ccc(-c2cn(CC)c(N)n2)cc1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +HTZBKGMWAJFRAO-UHFFFAOYSA-N CCCCCCc1ccc(-c2cn(C(C)C)c(N)n2)cc1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +OLBBLXGXWDLGKO-UHFFFAOYSA-N CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3cnc(N)n3Cc3ccc(CCCC)cc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QVFBERFUONKPDR-UHFFFAOYSA-N Cc1n[nH]c(O)c1C(NNC(N)=O)c1ccc(O)cc1 chembl_34 7.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +LJLLTQNLWPDNNO-UHFFFAOYSA-N COc1ccccc1C1CC(c2ccccc2)=NN1C(=N)N chembl_34 5.0 [] [] ['Alkaloids'] fungi +SBTGHBALOCEVOR-PUZXQUAOSA-N O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)C[C@@H]2c2cc3c(c(O)c21)OCO3 chembl_34 5.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +QJSQOGJCHBXLAH-UHFFFAOYSA-N COc1c(C)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1C chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MGHMBAZWBKOORJ-UHFFFAOYSA-N COc1cc2c(c(O)c1C)C(=O)C(O)C(c1ccc(O)cc1)O2 chembl_34 5.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DYHOLQACRGJEHX-ZDUSSCGKSA-N Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +OWCMGQZHHRRPNM-MHZLTWQESA-N Cc1ccc(C(=O)Oc2ccc([C@@H]3CC(=O)c4c(O)c(C)c(OC(=O)c5ccc(C)cc5)c(C)c4O3)cc2)cc1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FHDLFULWAUKUKO-IBGZPJMESA-N CCCC(=O)Oc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(OC(=O)CCC)c(C)c3O2)cc1 chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UHLNSVQMJSRUQO-INIZCTEOSA-N CCCC(=O)Oc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)cc1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UPGMQEZBPGESQZ-DEOSSOPVSA-N CCCCCCCCCCCC(=O)Oc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)cc1 chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LIHOKXLNPFNZDD-FQEVSTJZSA-N CCCCCCCC(=O)Oc1c(C)c(O)c2c(c1C)O[C@H](c1ccc(O)cc1)CC2=O chembl_34 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XQYTWBGQEAHOPE-FQEVSTJZSA-N CCCCCCCC(=O)Oc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)cc1 chembl_34 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LFSZASRPEMYAPR-RWCSOYMTSA-N CC(=O)Oc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2 chembl_34 4.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +ZHRSVGCLIJFPAW-RSBFFGIDSA-N O=C(O[C@H]1[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@]2(O)[C@@H]1O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GOXGCXIPDLVQKN-UFZBQXAWSA-N CC1(C)O[C@@H]2[C@H]3OS(=O)(=O)O[C@H]3[C@]3(O)c4cc5c(c(O)c4C(=O)N[C@H]3[C@@H]2O1)OCO5 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +BIGUPJIJZYZJMV-VIBAHUMZSA-N CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4 chembl_34 5.0 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +VDUHVXXNLXFPLR-WNRNVDISSA-N CC(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5 chembl_34 5.0 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +LMZHAKUXAHOCST-VNTMZGSJSA-N CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(C)=O)[C@H]23)OCO4 chembl_34 4.5 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +PEWRXLRFIYMZSS-GSWLFNFOSA-N CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(C)=O)[C@H]23)OCO4.Cl chembl_34 4.0 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +BLLVTWFGVITJQV-MYDTUXCISA-N Cc1ccccc1C(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5 chembl_34 4.5 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +DZBJVDBWYZDNIA-MYDTUXCISA-N Cc1ccc(C(=O)O[C@H]2C=C3CCN4Cc5cc6c(cc5[C@H]([C@@H]2O)[C@@H]34)OCO6)cc1 chembl_34 5.0 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +YRLSLSHHXCGENS-FNAHDJPLSA-N O=C(O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5)c1ccc(Cl)cc1 chembl_34 4.0 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +JYNPXRMWERJKFB-VZNYXHRGSA-N Cc1ccccc1C(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)c1ccccc1C)[C@H]23)OCO4 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +FWVXZESURIYIBK-VZNYXHRGSA-N Cc1cccc(C(=O)O[C@H]2[C@H]3c4cc5c(cc4CN4CCC(=C[C@@H]2OC(=O)c2cccc(C)c2)[C@H]34)OCO5)c1 chembl_34 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NMVHCFXYAOHWOQ-VZNYXHRGSA-N Cc1ccc(C(=O)O[C@H]2[C@H]3c4cc5c(cc4CN4CCC(=C[C@@H]2OC(=O)c2ccc(C)cc2)[C@H]34)OCO5)cc1 chembl_34 4.5 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +FZPHQGOWUCGLHA-GASGPIRDSA-N Cc1cccc(C(=O)O[C@H]2[C@H]3c4cc5c(cc4CN4CCC(=C[C@@H]2OC(=O)c2cccc(C)c2C)[C@H]34)OCO5)c1C chembl_34 4.5 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +FIGTUWHKFNTRCC-GASGPIRDSA-N Cc1ccc(C(=O)O[C@H]2[C@H]3c4cc5c(cc4CN4CCC(=C[C@@H]2OC(=O)c2ccc(C)cc2C)[C@H]34)OCO5)c(C)c1 chembl_34 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ZFKZETFIYVBRRQ-YVHASNINSA-N O=C(O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OC(=O)c1ccccc1Cl)[C@@H]23)OCO5)c1cccc(Cl)c1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +DQOGSHCNJGGAMR-YVHASNINSA-N O=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)c1cccc(Cl)c1)[C@H]23)OCO4)c1cccc(Cl)c1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +VTTCLNPEZGPING-YVHASNINSA-N O=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)c1ccc(Cl)cc1)[C@H]23)OCO4)c1ccc(Cl)cc1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +DUQOLCOYKPHTIL-MYDTUXCISA-N Cc1ccccc1NC(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5 chembl_34 4.5 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +DMLAJKBEROWEHA-VZNYXHRGSA-N Cc1ccccc1NC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)Nc1ccccc1C)[C@H]23)OCO4 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +VUVNTYCHKZBOMV-NVJKKXITSA-N Cl.O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4 chembl_34 5.0 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +XKYSLILSDJBMCU-DAXOMENPSA-N O[C@@H]1CC=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 chembl_34 3.0 ['Amarylidaceae alkaloids', 'Indolizidine alkaloids'] ['Lysine alkaloids', 'Tyrosine alkaloids'] ['Alkaloids'] gram-negative +RNEXSBPDDRJJIY-BKGUAONASA-N COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@H]1N(CC3)C2 chembl_34 4.0 4.0 ['Amarylidaceae alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FNYADSSSNOZMIA-KDOFPFPSSA-N COC1=CC(=O)[C@@]23CCN(Cc4c2cc2c(c4OC)OCO2)[C@@H]3C1 chembl_34 4.0 4.0 ['Amarylidaceae alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +HATSAIPBKRRCME-JCURWCKSSA-N CO[C@H]1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1 chembl_34 3.0 3.0 ['Amarylidaceae alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +DAUJQGWVTXPZRZ-DJWFCBNGSA-N CCCCCCCCCCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)C(CO)N(C(=O)[C@H](O)CCCCCCCCCCCCCCC)C(O)CO chembl_34 5.0 4.0 ['Ceramides'] ['Sphingolipids'] ['Fatty acids'] gram-positive +YTVSPPHYKLDCPT-WLRTZDKTSA-N CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1c([N+](=O)[O-])cnc1C chembl_34 3.0 fungi +QAXXEPMQJPSKJP-NTUHNPAUSA-N CC(=O)/C(=C\c1ccc(Cl)cc1)n1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +PYQVEFBHJUAZHJ-NTUHNPAUSA-N CC(=O)/C(=C\c1ccccc1Cl)n1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +MOTPMYOKBYBIOB-RIYZIHGNSA-N CC(=O)/C(=C\c1ccc(C)cc1)n1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +SWBOZVHVRRSFNU-VGOFMYFVSA-N CC(=O)/C(=C\c1ccc(C#N)cc1)n1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +VZZWOYCOHUOSBO-NTUHNPAUSA-N CC(=O)/C(=C\c1ccc(F)cc1)n1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +PUWVKMZFXWQDAI-OQLLNIDSSA-N CC(=O)/C(=C\c1ccc(N(C)C)cc1)n1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +JAJCLWOEDVUMEU-MDWZMJQESA-N CC(=O)/C(=C\c1ccccc1)n1c([N+](=O)[O-])cnc1C chembl_34 4.0 fungi +FVNGCJNBJKNOEX-WUXMJOGZSA-N COc1cc(/C=C(\C(C)=O)n2c([N+](=O)[O-])cnc2C)ccc1O chembl_34 4.0 fungi +LJFRUBOZPHYNMJ-WLRTZDKTSA-N Cc1ncc([N+](=O)[O-])n1/C(=C/c1ccc(Cl)cc1Cl)C(C)O chembl_34 4.0 fungi +BHXOCGCCSJTVEF-NTUHNPAUSA-N Cc1ncc([N+](=O)[O-])n1/C(=C/c1ccc(Cl)cc1)C(C)O chembl_34 4.0 fungi +SXACIWSUOBLDDR-NTUHNPAUSA-N Cc1ncc([N+](=O)[O-])n1/C(=C/c1ccccc1Cl)C(C)O chembl_34 3.0 fungi +GUMCATQBAIJJID-RIYZIHGNSA-N Cc1ccc(/C=C(\C(C)O)n2c([N+](=O)[O-])cnc2C)cc1 chembl_34 4.0 fungi +ADQPHSXGHLMHAC-VGOFMYFVSA-N Cc1ncc([N+](=O)[O-])n1/C(=C/c1ccc(C#N)cc1)C(C)O chembl_34 3.0 fungi +WJZNEBVGRUCTHL-NTUHNPAUSA-N Cc1ncc([N+](=O)[O-])n1/C(=C/c1ccc(F)cc1)C(C)O chembl_34 4.0 fungi +UWOFAQCHSOILSC-OQLLNIDSSA-N Cc1ncc([N+](=O)[O-])n1/C(=C/c1ccc(N(C)C)cc1)C(C)O chembl_34 4.0 fungi +QRAHHHVXPZACDL-MDWZMJQESA-N Cc1ncc([N+](=O)[O-])n1/C(=C/c1ccccc1)C(C)O chembl_34 4.0 fungi +WBFHIHXKRTZBGW-WUXMJOGZSA-N COc1cc(/C=C(\C(C)O)n2c([N+](=O)[O-])cnc2C)ccc1O chembl_34 4.0 fungi +NUUXSCVODDGQDY-VIZOYTHASA-N CC(=O)/C(=C\c1c[nH]c2ccccc12)n1c([N+](=O)[O-])cnc1C chembl_34 3.0 fungi +QTHQEOZEDOZWAD-VIZOYTHASA-N Cc1ncc([N+](=O)[O-])n1/C(=C/c1c[nH]c2ccccc12)C(C)O chembl_34 4.0 fungi +CCGXILKTOKATEB-CIAFOILYSA-N CCn1c2ccccc2c2cc(/C=C(\C(C)=O)n3c([N+](=O)[O-])cnc3C)ccc21 chembl_34 4.0 fungi +AKMIVRUAQPPYHJ-CIAFOILYSA-N CCn1c2ccccc2c2cc(/C=C(\C(C)O)n3c([N+](=O)[O-])cnc3C)ccc21 chembl_34 3.0 fungi +NCEDQMICEYLSSA-KRWDZBQOSA-N NCc1ccc(-c2ccc(N3C[C@H](Cn4cc(CO)nn4)OC3=O)cc2F)cc1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RSHXNQLQEVFPOG-NSHDSACASA-N O=C1O[C@@H](CNC(=O)C(F)(F)F)CN1c1ccc(-c2ccc(F)c(O)c2)c(F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZRYOFTCALNRQAV-ZDUSSCGKSA-N N/C(=N\O)c1ccc(-c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DOQCQEOFSKXLNZ-AWEZNQCLSA-N NCc1ccc(-c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FWOOJZOCPPWGEY-NSHDSACASA-N O=C(NC[C@H]1CN(c2ccc(-c3ccc(F)c(O)c3)c(F)c2)C(=O)O1)C(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +LMZWQXKQCMQBRY-NSHDSACASA-N Nc1cc(-c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)ccn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PVBAGQOFMLWRMX-AWEZNQCLSA-N NCc1ccc(-c2ccc(N3C[C@H](CNC(=O)C(F)F)OC3=O)cc2F)cc1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +ILFCBCAVKFGJQS-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN)c(O)c3)c(F)c2)C(=O)O1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VGWRRDFPBPFDLB-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(F)c(O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PVELEJYGBXNKKK-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)c(O)c3)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 gram-positive +QWBVEEPMHGZDTO-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccnc(N)c3)c(F)c2)C(=O)O1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +SJZJNUGQVGYMDY-OAHLLOKOSA-N N/C(=N\O)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2)cc1 chembl_34 6.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PVKXFUMIVUCSAP-LLVKDONJSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2cc(O)c(F)cc2F)cc1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DOIONRHPUXMMPC-CYBMUJFWSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2cc(O)ccc2F)cc1 chembl_34 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IPXVWCCYIGEWAS-LLVKDONJSA-N NCc1ncc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KWLBJWXIFVWDHO-NSHDSACASA-N NC[C@H]1CN(c2ccc(-c3ccc(F)c(O)c3)c(F)c2)C(=O)O1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AQHGFQXYTHVDHZ-KRWDZBQOSA-N NCc1ccc(-c2ccc(N3C[C@H](Cn4cc(CN)nn4)OC3=O)cc2F)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +MMQGQYWOVGASCH-QGZVFWFLSA-N CCOc1cnnn1C[C@H]1CN(c2ccc(-c3ccc(CN)cc3)c(F)c2)C(=O)O1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KIZQGCBPKIYVJT-INIZCTEOSA-N N#Cc1cc(O)cc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)c1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UMOSVYKXMUNXQG-MRXNPFEDSA-N N#Cc1cc(O)cc(-c2ccc(N3C[C@H](Cn4nccn4)OC3=O)cc2F)c1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BDBDBWBBPIUNFQ-LLVKDONJSA-N N/C(=N\O)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cn1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AIHAERGWJRICAS-CYBMUJFWSA-N O=C1CCc2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc(O)c21 chembl_34 6.0 4.5 [] [] [] gram-positive +OFFCXPJTVSKDJL-CYBMUJFWSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2ccccc2F)cc1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QNYGCPQTFUYLQK-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3cnc(C#N)c(O)c3)c(F)c2)C(=O)O1 chembl_34 4.0 4.0 gram-positive +ZSAYTHBCDVDTQI-KRWDZBQOSA-N CCOc1cn(C[C@H]2CN(c3ccc(-c4ccc(CN)cc4)c(F)c3)C(=O)O2)nn1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LGBFJNQAKCBGEU-HNNXBMFYSA-N NCc1ccc(-c2ccc(N3C[C@H](Cn4cc(O)nn4)OC3=O)cc2F)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GEDKPXLJSRWCOU-INIZCTEOSA-N NCc1ccc(-c2ccc(N3C[C@H](CN4CCOC4=O)OC3=O)cc2F)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KTYGHFYWKXUNAN-LLVKDONJSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(F)c(O)c2)[n+]([O-])c1 chembl_34 4.0 gram-positive +FDNJGZZMVCWFOC-CQSZACIVSA-N COc1ccccc1-c1ccc(N2C[C@H](CO)OC2=O)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OIJCRNMIGMQZMF-OAHLLOKOSA-N NCc1ccc(-c2ccc(N3C[C@H](Cn4nncc4C(=O)O)OC3=O)cc2F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ADHWHWJKWBYWOI-OAHLLOKOSA-N NCc1ccc(-c2ccc(N3C[C@H](Cn4nc[nH]c4=O)OC3=O)cc2F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FRCJLAUTRKXCFY-ZDUSSCGKSA-N N#Cc1ccc(-c2ccc(N3C[C@H](CN)OC3=O)cc2F)cc1O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VDYYUPJPNZSEGL-KGLIPLIRSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(N3C[C@@H](CO)OC3=O)nc2)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SANSFASHRQPRNB-UHFFFAOYSA-N O=C1COc2ccccc2N1Cc1cn(-c2ccc(F)cc2)nn1 chembl_34 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KWIJASMDSNJSGB-UHFFFAOYSA-N COc1ccc(-n2cc(CN3C(=O)COc4ccccc43)nn2)cc1 chembl_34 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +YFCVCGFLCQVKJY-UHFFFAOYSA-N O=C1COc2ccccc2N1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1 chembl_34 5.0 fungi +KQOOLBCYVFADAE-UHFFFAOYSA-N Cc1ccccc1-n1cc(CN2C(=O)COc3ccc(Cl)cc32)nn1 chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QDOYCFLMSOVKFT-UHFFFAOYSA-N Cc1ccc(-n2cc(CN3C(=O)COc4ccc(Cl)cc43)nn2)cc1 chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RLRHNRSNFFACOD-UHFFFAOYSA-N O=C1COc2ccc(Cl)cc2N1Cc1cn(-c2ccc(F)cc2)nn1 chembl_34 6.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZOANYCKZGIVORY-UHFFFAOYSA-N COc1ccc(-n2cc(CN3C(=O)COc4ccc(Cl)cc43)nn2)cc1 chembl_34 6.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MVSIQBKFEHSGGF-UHFFFAOYSA-N O=C1COc2ccc(Cl)cc2N1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1 chembl_34 5.0 fungi +UZHFIYGONQVFLT-UHFFFAOYSA-N O=C1COc2ccc(Cl)cc2N1Cc1cn(Cc2ccccc2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MLILFGHRPULMDA-UHFFFAOYSA-N Cc1ccc(-n2cc(CN3C(=O)COc4ccccc43)nn2)cc1 chembl_34 5.0 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DBFNBXIPEUJNFE-UHFFFAOYSA-N Cc1ccccc1-n1cc(CN2C(=O)COc3ccccc32)nn1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YSSNVTKJSLOZNL-UHFFFAOYSA-N O=C1COc2ccccc2N1Cc1cn(-c2ccc(Cl)cc2)nn1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WHTMVLYFRBNLLN-UHFFFAOYSA-N O=C1COc2ccccc2N1Cc1cn(-c2ccccc2)nn1 chembl_34 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QSMXQSXQRYKYKP-UHFFFAOYSA-N O=C1COc2ccccc2N1Cc1cn(Cc2ccccc2)nn1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SLFJTOYAWAMQGZ-UHFFFAOYSA-N Cc1cc2c(cc1C)-c1nc(C)c(Cn3cc(-c4ccsc4)nn3)cc1CCC2 chembl_34 5.0 [] [] [] acid-fast +KUEXOVYMFDIJCQ-UHFFFAOYSA-N CCCCCCc1cn(Cc2cc3c(nc2C)-c2cc(C)c(C)cc2CCC3)nn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GQGZPFZBNFSPER-UHFFFAOYSA-N Cc1cc2c(cc1C)-c1nc(C)c(Cn3cc(-c4ccccn4)nn3)cc1CCC2 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +STFUDAQOSSKFDE-UHFFFAOYSA-N Cc1cc2c(cc1C)-c1nc(C)c(Cn3cc(-c4cc5ccccc5c5ccccc45)nn3)cc1CCC2 chembl_34 6.0 [] [] [] acid-fast +HTLLNXLVEJYBGO-UHFFFAOYSA-N COc1ccc2cc(-c3cn(Cc4cc5c(nc4C)-c4cc(C)c(C)cc4CCC5)nn3)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LLMOILHLUXIKOQ-UHFFFAOYSA-N Cc1cc2c(cc1C)-c1nc(C)c(Cn3cc(-c4cccnc4)nn3)cc1CCC2 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZAQJWIJKWXJTLW-UHFFFAOYSA-N COc1cccc(-c2cn(Cc3cc4c(nc3C)-c3cc(C)c(C)cc3CCC4)nn2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SEZLQJPFYUBEKP-UHFFFAOYSA-N Cc1ccc(-c2cn(Cc3cc4c(nc3C)-c3cc(C)c(C)cc3CCC4)nn2)cc1 chembl_34 5.0 [] [] [] acid-fast +PUNXNUGKOGXRPV-UHFFFAOYSA-N Cc1cc2c(cc1C)-c1nc(C)c(Cn3cc(-c4ccccc4)nn3)cc1CCC2 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DKGVWBYWSZQTOO-UHFFFAOYSA-N Cc1nc2c(cc1Cn1cc(-c3ccsc3)nn1)CCCc1ccccc1-2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YIIYKWMDLOGWHF-UHFFFAOYSA-N CCCCCCc1cn(Cc2cc3c(nc2C)-c2ccccc2CCC3)nn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LHOIUVPWYNKHPW-UHFFFAOYSA-N Cc1nc2c(cc1Cn1cc(-c3ccccn3)nn1)CCCc1ccccc1-2 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UBKOEQTZIMSCRD-UHFFFAOYSA-N COc1ccc2cc(-c3cn(Cc4cc5c(nc4C)-c4ccccc4CCC5)nn3)ccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DVFRGYJQJJLUSZ-UHFFFAOYSA-N Cc1nc2c(cc1Cn1cc(-c3cccnc3)nn1)CCCc1ccccc1-2 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WBIBNBGTBJVCID-UHFFFAOYSA-N CCCCCc1ccc(-c2cn(Cc3cc4c(nc3C)-c3ccccc3CCC4)nn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PPIGREPZHKZTRY-UHFFFAOYSA-N Cc1ccc(-c2cn(Cc3cc4c(nc3C)-c3ccccc3CCC4)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VBUJNZMXZUFRQV-UHFFFAOYSA-N Cc1nc2c(cc1Cn1cc(-c3ccccc3)nn1)CCCc1ccccc1-2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OVXRPXGVKBHGQO-UYWIDEMCSA-N COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12 chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HOFDMYAVMCEUNK-NUKYBCBUSA-N COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1[C@@H]2CC[C@](O)(C(C)C)[C@H]1O chembl_34 4.0 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GYXUVWYYWIMNGW-ADDNLYQESA-N COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C(=O)[C@@](O)(C(C)C)CC[C@@H]12 chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YDAATSHQUAMAPZ-DUXKGJEZSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(O)c3CC[C@@H]12 chembl_34 4.0 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +HZXOUDMJPQDDQR-STZQEDGTSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12 chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OKRBPPDJPDGGCD-DUXKGJEZSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(N)c3CC[C@@H]12 chembl_34 4.5 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LJDMLPGGURIRCM-ZPMCFJSWSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3C(=O)C[C@@H]12 chembl_34 4.0 4.5 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +DGRCFMHHRWYTCF-QFBILLFUSA-N COc1c(C(C)C)ccc2c1CC[C@H]1C(=O)CCC[C@]21C chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JMLHAMFPUOXLQS-JENIJYKNSA-N COc1c(C(C)C)ccc2c1CC[C@H]1[C@@H](O)CCC[C@]21C chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SZJNEUSFELGHPV-LNLFQRSKSA-N COc1c(C(C)C)ccc2c1CC[C@H]1[C@@H](O)CCC[C@]21CO[N+](=O)[O-] chembl_34 4.0 4.5 gram-negative +MEHLZSHQXVLALI-LPHOPBHVSA-N COc1c(C(C)C)ccc2c1CC[C@H]1C(=O)CCC[C@]21CO[N+](=O)[O-] chembl_34 4.5 4.0 gram-positive +PPVMHGGHYOIOHB-HJNYFJLDSA-N CCOCO[C@]12CCC[C@]3(CO1)c1ccc(C(C)C)c(OC)c1CC[C@@H]23 chembl_34 5.5 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +CTTCDZVKJZFLSB-RXVVDRJESA-N C=C1C(CO)=CC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12 chembl_34 4.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +DFGTZSSALSMTNY-DZFGPLHGSA-N C=C1[C@@H]2CCc3c(ccc(C(C)C)c3OC)[C@@]2(C)CC[C@@]1(O)CO chembl_34 4.5 4.5 ['Abeoabietane diterpenoids', 'Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CJUPHVPCUYVZGL-DWLFOUALSA-N C=C1[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)c3ccccc3CC[C@@H]12 chembl_34 4.0 4.0 ['Secokaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WIRROJZPKUACED-GUYCJALGSA-N C=C1C(=O)CC[C@]2(C)c3cccc(OC)c3CC[C@@H]12 chembl_34 5.5 5.5 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LKQMSAJXAVZWMG-PXNSSMCTSA-N C=C1CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12 chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CRUJDBOJVHPTJY-JXFKEZNVSA-N C=C1C(=O)CC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12 chembl_34 5.0 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VHRIDPWQMBQOMW-HQRMLTQVSA-N C=C1[C@H](O)CC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12 chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RZFUPKTZQICVKG-MJKGWSOKSA-N COc1c(C(C)C)ccc2c1CC[C@H]1[C@@H](CO)[C@H](O)CC[C@]21C chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CGXIJMQNLFUYEH-LNNXQNCSSA-N CC(C)(C)C(=O)OC[C@H]1[C@H](O)CC[C@]2(C)c3ccccc3CC[C@@H]12 chembl_34 4.5 5.0 [] [] ['Terpenoids'] gram-negative +HGZKCRCRUVPUTB-UGGKCQTMSA-N CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)c3ccccc3CC[C@H]2[C@H]1CO chembl_34 4.0 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GBAGHDPJBUUSFH-JVICHNFNSA-N COc1ccc(COC[C@H]2[C@H](O)CC[C@]3(C)c4cccc(OC)c4CC[C@@H]23)cc1 chembl_34 4.5 5.0 [] [] ['Terpenoids'] gram-negative +RGYLHCWGMFZNIE-GUBFDYSESA-N COc1cccc2c1CC[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]21C chembl_34 4.0 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BIHPJKYAYZKOSD-AVRDEDQJSA-N COc1c(C(C)C)ccc2c1CC[C@H]1C(=O)C(=C(SC)SC)CC[C@]21CO chembl_34 5.0 5.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +RLNGNASLGOGNMY-OFVILXPXSA-N CCOCOC[C@]12CCC(=C(SC)SC)C(=O)[C@@H]1CCc1c2ccc(C(C)C)c1OC chembl_34 5.5 5.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GBAXXYKJQGKPQQ-BTYIYWSLSA-N COC(=O)C1=C[C@@H]2CCc3c(ccc(C(C)C)c3OC)[C@@]2(C)CC1 chembl_34 4.5 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZHFYAJBZUAUPPQ-DECQCQTCSA-N COc1cccc2c1CC[C@H]1[C@H]3COC(=O)[C@@]3(O)C(=O)C[C@]21C chembl_34 6.0 6.0 [] [] ['Terpenoids'] gram-positive +BYIXJMLOJDCVRH-JLJPHGGASA-N C[C@]12CC=C3C(=O)OC[C@@H]3[C@@H]1CCc1ccccc12 chembl_34 4.5 6.0 [] [] ['Terpenoids'] gram-negative +VJQZBENEYSMBQO-DHSIGJKJSA-N COc1cccc2c1CC[C@H]1[C@H]3COC(=O)C3=CC[C@]21C chembl_34 5.0 5.5 [] [] ['Terpenoids'] gram-negative +SXKMKRXVTMIWTP-DOTOQJQBSA-N C[C@]12CCC3=C(COC3=O)[C@@H]1CCc1ccccc12 chembl_34 4.0 4.0 [] [] ['Terpenoids'] gram-positive +KGTIKCFPVQYYJL-MAUKXSAKSA-N COc1cccc2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 chembl_34 4.0 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KSHNIHCUEAABCZ-XWDORNJCSA-N COc1c(C(C)C)ccc2c1CC[C@H]1[C@H]3COC(=O)[C@@]3(O)CC[C@]21C chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KSHNIHCUEAABCZ-PZBISTMVSA-N COc1c(C(C)C)ccc2c1CC[C@H]1[C@@H]3COC(=O)[C@]3(O)CC[C@]21C chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MNCJHTMICCQNPF-PZJWPPBQSA-N COc1c(C(C)C)ccc2c1CC[C@H]1c3cocc3CC[C@]21C chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KPXIBWGPZSPABK-FXAWDEMLSA-N CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 chembl_34 4.0 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JQYCSQASGZODFD-GHTZIAJQSA-N COc1c(C(C)C)ccc2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3 chembl_34 4.0 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XHLGIXKOAVCCKF-NHCUHLMSSA-N COc1c(C(C)C)ccc2c1CC[C@@]1(O)C3=C(CC[C@]21C)C(=O)OC3 chembl_34 4.0 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DMFXPNRNHPRXLS-RXVVDRJESA-N COc1c(C(C)C)ccc2c1CC[C@H]1C3=C(CC[C@]21CO)C(=O)OC3 chembl_34 4.0 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IZYNDPRFNCMJPR-URXFXBBRSA-N CCOCOC[C@]12CCC3=C(COC3=O)[C@@H]1CCc1c2ccc(C(C)C)c1OC chembl_34 4.0 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UUMJDSKFSJIMCH-OAQYLSRUSA-N COc1c(C(C)C)ccc2c1CC=C1C3=C(CC[C@@]12C)C(=O)OC3 chembl_34 4.0 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HQIKTHUBSMQXCB-DYESRHJHSA-N COc1c(C(C)C)ccc2c1[C@H](O)C=C1C3=C(CC[C@@]12C)C(=O)OC3 chembl_34 5.5 6.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +QNALHPHZJVQQPO-LMNMAEAPSA-N COC(=O)c1nnn(CC(=O)Nc2c(C(C)C)ccc3c2CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]32C)c1C(=O)OC chembl_34 4.5 4.5 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +GFPNHMFISYUTGA-LPPUWEFUSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(CBr)nn4)c3CC[C@@H]12 chembl_34 4.0 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +AUDHAMJCERLDBE-RYHYHUEASA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(CNC(=O)OC(C)(C)C)nn4)c3CC[C@@H]12 chembl_34 4.0 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +GTMKLRXGTBWVSQ-GDKKVTFASA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(CCO)nn4)c3CC[C@@H]12 chembl_34 4.5 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VOGPESPOMOKNLJ-XTBZXYEFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(CCC#N)nn4)c3CC[C@@H]12 chembl_34 4.0 4.0 gram-positive +NBMZZFUCYRUAKR-XTBZXYEFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(C5CC5)nn4)c3CC[C@@H]12 chembl_34 4.0 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +IBAIMZCMZCYCNG-SACAOSOOSA-N COC(=O)c1cn(CC(=O)Nc2c(C(C)C)ccc3c2CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]32C)nn1 chembl_34 4.0 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YDSSLPHFMLVOOE-MWVDVNALSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc([Si](C)(C)C)nn4)c3CC[C@@H]12 chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JKEMBSFTQCXVDD-MBYALERHSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(COc5ccccc5)nn4)c3CC[C@@H]12 chembl_34 4.5 4.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HHEAGSDRPIDLJK-MBYALERHSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(Cc5ccccc5)nn4)c3CC[C@@H]12 chembl_34 4.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ALKOMKHESUDEPQ-CFKYAUMTSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(C(O)c5ccccc5)nn4)c3CC[C@@H]12 chembl_34 4.5 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QOHFSOJAZNXWOA-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccccc5)nn4)c3CC[C@@H]12 chembl_34 4.5 4.5 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YLLFRAOOOULECB-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccccc5F)nn4)c3CC[C@@H]12 chembl_34 4.5 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +LCZSQIRZAHBAOW-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(F)c5)nn4)c3CC[C@@H]12 chembl_34 5.0 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BRLVFLYIFDHPSO-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(F)cc5)nn4)c3CC[C@@H]12 chembl_34 4.5 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ULSQKWUELADXES-MBYALERHSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccccc5OC)nn4)c3CC[C@@H]12 chembl_34 4.0 4.5 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +QOZPCCPNDDIAQM-MBYALERHSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(OC)c5)nn4)c3CC[C@@H]12 chembl_34 4.0 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UKDANIKKGSOCQT-MBYALERHSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(OC)cc5)nn4)c3CC[C@@H]12 chembl_34 4.5 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +MNFHALNVOWLESR-AYJFLLJVSA-N CCCCCOc1ccc(-c2cn(CC(=O)Nc3c(C(C)C)ccc4c3CC[C@H]3[C@](C)(C(=O)OC)CCC[C@]43C)nn2)cc1 chembl_34 4.0 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QFKDBWVBCCUDFE-YWKINRNESA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(OCc6ccccc6)cc5)nn4)c3CC[C@@H]12 chembl_34 4.0 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MKXXVVXETAIERU-WDZQTAOZSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cc(OC)cc(OC)c5)nn4)c3CC[C@@H]12 chembl_34 4.5 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LUIYSUPIBPYAJB-WDZQTAOZSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(NC(C)=O)c5)nn4)c3CC[C@@H]12 chembl_34 5.0 5.5 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +CQXCBBKEESSYRU-XHRVAWMXSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(NC(=O)OC(C)(C)C)c5)nn4)c3CC[C@@H]12 chembl_34 5.0 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CTRRTZZMQLYJPI-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(OC(F)(F)F)cc5)nn4)c3CC[C@@H]12 chembl_34 4.5 4.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YCFZTYIVYPRRHA-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc([N+](=O)[O-])c5)nn4)c3CC[C@@H]12 chembl_34 4.5 4.0 gram-positive +GYKGXJLMDWPTCC-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc([N+](=O)[O-])cc5)nn4)c3CC[C@@H]12 chembl_34 4.5 4.5 gram-positive +DXHQGIIYIBZWHJ-MBYALERHSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(C#N)cc5)nn4)c3CC[C@@H]12 chembl_34 5.0 5.0 gram-positive +ZBQUNFOSLAEJNA-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3CC[C@@H]12 chembl_34 5.0 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +METTWFYESBPSNG-SZSRMMGRSA-N COC(=O)c1ccc(-c2cn(CC(=O)Nc3c(C(C)C)ccc4c3CC[C@H]3[C@](C)(C(=O)OC)CCC[C@]43C)nn2)cc1 chembl_34 5.0 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZQTXMVJFPBKCDT-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cc(Cl)cc(Cl)c5)nn4)c3CC[C@@H]12 chembl_34 5.0 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SODUBRQEXRDCQL-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(Cl)c5)nn4)c3CC[C@@H]12 chembl_34 4.5 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +GJGCKUHAZTZUEL-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(Br)c5)nn4)c3CC[C@@H]12 chembl_34 5.0 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BZHRZSANXGRTGF-SQDLTUCFSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(Br)cc5)nn4)c3CC[C@@H]12 chembl_34 5.0 5.0 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SZLGIFSACHRDJK-KVFIQDKASA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc6ccccc6c5)nn4)c3CC[C@@H]12 chembl_34 4.0 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +FYOZJEIDGPTCGA-ZHVXKKCRSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc(-c6ccccc6)cc5)nn4)c3CC[C@@H]12 chembl_34 4.0 4.5 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +RSWUVAFEZXQQKF-WKNQFTJWSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccccn5)nn4)c3CC[C@@H]12 chembl_34 5.0 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +OVAAIHOHUCAVLM-WKNQFTJWSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccnc5)nn4)c3CC[C@@H]12 chembl_34 5.5 5.5 [] ['Diterpenoids'] ['Alkaloids', 'Terpenoids'] gram-positive +YBCUMCMZFWMURZ-WKNQFTJWSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccncc5)nn4)c3CC[C@@H]12 chembl_34 5.5 5.5 [] ['Diterpenoids'] ['Alkaloids', 'Terpenoids'] gram-positive +KQYUAWYQWCFJPP-SUHSUELASA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cncnc5)nn4)c3CC[C@@H]12 chembl_34 6.0 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +CMWMEIGSYVUSFY-MVCUUDKNSA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5nc(Cl)nc(Cl)n5)nn4)c3CC[C@@H]12 chembl_34 5.0 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +TXZUYAWESQEKTK-SUHSUELASA-N COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccs5)nn4)c3CC[C@@H]12 chembl_34 5.0 4.5 ['Totarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FXKSEJFHKVNEFI-GCZBSULCSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O.O=S(=O)(O)O.O=S(=O)(O)O chembl_34 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +FHGKKJDHEDLAIJ-UHFFFAOYSA-N O=C(Cc1ccccc1Cl)N1CCC(c2ccccc2)C1 chembl_34, spark 5.0 4.75 [] [] [] gram-positive +OVQXODRNAKHRKI-UHFFFAOYSA-N O=C(Cc1ccccc1F)N1CCC(c2ccccc2)C1 chembl_34, spark 4.0 5.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +GCWSGIASPQOXFB-UHFFFAOYSA-N COc1ccccc1C1CCN(C(=O)Cc2ccccc2F)C1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-positive +RZTOJYNAWPILPM-UHFFFAOYSA-N O=C(Cc1cccc(F)c1F)N1CCC(c2ccccc2)C1 chembl_34, spark 4.0 5.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +CJSHXBNQPCUHJC-UHFFFAOYSA-N COc1ccccc1C1CCN(C(=O)Cc2cccc(F)c2F)C1 chembl_34, spark 4.0 [] [] ['Alkaloids'] gram-positive +KRVZKTUHBRUFMA-UHFFFAOYSA-N O=C(Cc1c(F)cccc1F)N1CCC(c2ccccc2)C1 chembl_34, spark 4.0 5.5 [] [] ['Alkaloids'] gram-negative +LNUWPMFROIHGLW-UHFFFAOYSA-N COc1ccccc1C1CCN(C(=O)Cc2c(F)cccc2F)C1 chembl_34, spark 4.0 4.75 [] [] ['Alkaloids'] gram-negative +LLYPNBGGJXSVQL-UHFFFAOYSA-N COc1ccccc1C1CCN(C(=O)Cc2ccccc2Cl)C1 chembl_34, spark 5.0 5.25 [] [] ['Alkaloids'] gram-negative +MUHWGUJZZRQHPQ-UHFFFAOYSA-N O=C(Cc1ccccc1Cl)N1CCC(c2ccccn2)C1 chembl_34, spark 4.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WMYYVTZDNMPJTP-UHFFFAOYSA-N O=C(Cc1ccccc1Cl)N1CCC(c2nccs2)C1 chembl_34, spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +UTQHYSKDYWZBHC-UHFFFAOYSA-N O=C(Cc1ccccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MBOJITLKCHBRAJ-UHFFFAOYSA-N O=C(Cc1c(F)cccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-positive +OXMDBWMQMHXHKS-CSKARUKUSA-N COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)nc2)C1 chembl_34, spark 5.0 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FYJBWZGKTKRUOL-CSKARUKUSA-N CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccccc3)C2)cn1 chembl_34, spark 5.25 [] [] ['Alkaloids'] gram-negative +BSCWVPNVBCOQFK-XVNBXDOJSA-N CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RMCDBOKHZMWFBB-HWKANZROSA-N CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3nccs3)C2)cn1 chembl_34, spark 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FTVYETAUGRLCJB-SOFGYWHQSA-N CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccccn3)C2)cn1 chembl_34, spark 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YYWICQHWXXTLCK-DYVFJYSZSA-N Cc1cc(C#CC#CC2CC2)ccc1C(=O)N[C@H](C(=O)NO)[C@@H](C)O chembl_34 6.0 gram-negative +ODBWQKNNJLOYRH-BZNIZROVSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1Cl)C(=O)NO chembl_34 6.0 gram-negative +JUGVDCDJQODVBO-BZNIZROVSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1F)C(=O)NO chembl_34 6.5 gram-negative +IJXVNZMUGIMSHG-WBMJQRKESA-N C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C#CC#CC2CC2)cc1)C(=O)NO chembl_34 4.0 gram-negative +DWJORWGGNAIXDT-WBMJQRKESA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1)C(=O)NO chembl_34, spark 6.75 gram-negative +GDYIQUFNICPYHF-UHFFFAOYSA-N CC(CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NKVYQBVGTAVPQE-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)c(F)c1)C(=O)NO chembl_34, spark 4.5 7.25 gram-negative +CDDYDQYSGKPEOD-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1O)C(=O)NO chembl_34 6.5 gram-negative +WPBMZBMFWPQEEQ-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1F)C(=O)NO chembl_34, spark 4.5 7.0 gram-negative +IUXFECRANSRQNT-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1)C(=O)NO chembl_34, spark 5.0 7.0 gram-negative +DVMBSGYUQNXXSY-ABAIWWIYSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cn1)C(=O)NO chembl_34 5.5 gram-negative +MVPULBOFPNUUHJ-BZNIZROVSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)c(F)c1)C(=O)NO chembl_34 6.0 gram-negative +KHGGBERYEYBYLC-PXAZEXFGSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1C#N)C(=O)NO chembl_34 4.0 gram-negative +UULGLJXWVGCJNH-BZNIZROVSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1[N+](=O)[O-])C(=O)NO chembl_34 5.5 gram-negative +MKEAYBNGOGGWPO-BZNIZROVSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1N)C(=O)NO chembl_34 6.5 gram-negative +BIQRRXWTZLLQLI-BZNIZROVSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1OC(F)F)C(=O)NO chembl_34 6.0 gram-negative +DUEHALJETWATSY-PXAZEXFGSA-N COc1cc(C#CC#CC2CC2)ccc1C(=O)N[C@H](C(=O)NO)[C@@H](C)O chembl_34 5.5 gram-negative +ULYKJPYZDNPESE-BZNIZROVSA-N C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1O)C(=O)NO chembl_34 6.5 gram-negative +JHALWMSZGCVVEM-UHFFFAOYSA-N O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1 chembl_34 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +CIAPVWCRNQKEAC-UHFFFAOYSA-K S=C([S-])N1CCN(C(=S)[S-])CCN(C(=S)[S-])CC1.[Na+].[Na+].[Na+] chembl_34 5.0 gram-negative +FBYRCTKKXBIHCM-JTQLQIEISA-N N[C@H]1CCN(c2cc3c(cc2F)n2ccnc2c(=O)n3C2CC2)C1 chembl_34, spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RHHCTNLLLQCYIV-VIFPVBQESA-N N[C@H]1CCN(c2cc3c(cc2F)n2ncnc2c(=O)n3C2CC2)C1 chembl_34, spark 5.0 5.75 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZWFRUKNDUMSLBR-JTQLQIEISA-N N[C@H]1CCN(c2cc3c(cc2F)n2cncc2c(=O)n3C2CC2)C1 chembl_34, spark 5.0 5.25 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DYJYRJWOEBFGHB-VIFPVBQESA-N N[C@H]1CCN(c2cc3c(cc2F)c2nc[nH]c2c(=O)n3C2CC2)C1 chembl_34, spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UZAPAHIWOLYIFO-UHFFFAOYSA-N O=c1c2nccn2c2cc(F)c(-c3ccncc3)cc2n1C1CC1 chembl_34, spark 5.0 5.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DYNRWBUPOPGYFI-UHFFFAOYSA-N O=c1c2ncnn2c2cc(F)c(-c3ccncc3)cc2n1C1CC1 chembl_34, spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KCKSBOXYQZZBCW-UHFFFAOYSA-N O=c1c2cncn2c2cc(F)c(-c3ccncc3)cc2n1C1CC1 chembl_34, spark 4.0 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QZBIMSSEHCCEFY-UHFFFAOYSA-N O=c1c2nccn2c2cc(F)c(-c3cccnc3)cc2n1C1CC1 chembl_34, spark 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZCDPMBRRVJDTNM-UHFFFAOYSA-N Cn1cc(-c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)n2ccnc2c1=O chembl_34, spark 5.25 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +RZUWXGUDAVQMJC-UHFFFAOYSA-N O=c1c2nccn2c2cc(F)c(-c3ccccn3)cc2n1C1CC1 chembl_34, spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XBZDLZDJWDQTNW-CPNJWEJPSA-N CC(=O)Nc1ccc(/C=c2\c3ccccc3c3c2n2ccnc2c(=O)n3C)cc1 chembl_34, spark 6.75 6.25 [] [] ['Alkaloids'] gram-positive +NRKZEKGBLSQGCR-FOWTUZBSSA-N Cn1c(=O)c2nccn2c2/c(=C/c3ccncc3)c3ccccc3c21 chembl_34, spark 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MDFCLFYHODMWNJ-LFIBNONCSA-N CNc1cc(=O)n(C)c2c1/C(=C/c1ccncc1)c1ccccc1-2 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +WQVJPVYQHHDNFK-QEVIAANESA-N NCCc1c(C(C2=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]2[C@]2(C[C@@H]5/C=C\CCCCN5[C@H]23)C4)c2[nH]c3ccccc3c2CCN)[nH]c2ccccc12 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LOGCDVOTLLOBOP-HTLCBBTNSA-N C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CCC(O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HNCAOLPMSASREN-UCMBPTNBSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O chembl_34 5.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +XJPAFRZQHAXXIT-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NN2CCN(C)CC2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XHYLEDJYOQJNIS-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NC(=N)N2CCN(C)CC2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TXYMXMGOEICJCD-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NC(=N)N2CCOCC2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WATZDUQTKUWJBF-UHFFFAOYSA-N CNC(=N)Nc1nccc(-c2sc(-c3ccc(-c4ccccc4)cc3)nc2C)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XKNKWCATQGWBJF-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(N2CCN(C)CC2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +URQREWCRARKHTN-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NC(=N)N2CCCC2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NUKJRKUFYCKSGV-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NC(=N)N)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IAQVNXXLGYUDMN-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NN2CCOCC2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NDTDTHOCQHBXSZ-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NN)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LKWYBWALGXSDNM-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(N2CC(O)C2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DLOLRKSFEHDOLV-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(N2CCOCC2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VWHDDXDCAHQPOP-UHFFFAOYSA-N CCNc1nccc(-c2sc(-c3ccc(-c4ccccc4)cc3)nc2C)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NIHGXJMAWRSPNB-UHFFFAOYSA-N CNc1nccc(-c2sc(-c3ccc(-c4ccccc4)cc3)nc2C)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HXVZLAZCQCQSSP-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(N)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IBVLLFFWZKJEPM-CBXYCCMVSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JLMCJAKUGUIXPN-FUVNVOTNSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GXIZETMCPQZRKB-FUVNVOTNSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HFYGKUOQAYVWDD-MYVPNJHUSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MHXGEBOJYZOKKJ-IATMNJELSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GQVVKSIRUAJOTF-VIUVYXGMSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NISGSHXZBNCJAZ-UYFMTCCHSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JKJWLCUMIRUFMR-XQSHNJGSSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YBJAYXVPXUOCJU-AXEHDAJUSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NQVDVMWXGKHEAU-WSQKPALCSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)C(C)C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UFVOBDOEJWSAGD-XKCAQUIWSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UFJLOSOLUNPXQK-AINVGCHCSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GCKXATWVQDPCKS-UHFFFAOYSA-N Nc1nc2ccc(Oc3ccc4nc(N)sc4c3)cc2s1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IPXYROUXWHVCDA-UHFFFAOYSA-N CCC(c1ccc(O)cc1)C(CC)c1ccc(F)cc1 chembl_34, spark 5.0 [] [] [] gram-positive +HSCSGBLWVDGKRT-HVSIYQNKSA-N O=C(O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccc(F)cc4)C3=O)s2)cc1 chembl_34, spark 6.0 [] [] [] gram-positive +JAFVLZFGBZDIEY-YUMHPJSZSA-N O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccc(F)cc3)C=C(c3ccccc3)N=4)o2)c1 chembl_34, spark 6.0 4.0 [] [] [] gram-positive +CPHWRZKPEJAGRH-UHFFFAOYSA-N CC1NC(=O)C(C)(CC(=O)O)NC(CN)OC(CCS)NC(=O)c2ccccc2NC1=O chembl_34 6.0 4.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KPWFIMFDPNMFGJ-NPBNKCFNSA-N CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CF)c1csc(N)n1)C(=O)O chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +QEBRZVGYHMZZOH-WPRRKWQJSA-N CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C(=O)O chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XHJLNFNBMSWQPW-YGPJACLFSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)CN)c1csc(N)n1)C(=O)O chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RZYYQKAHCCDTSR-HDESGFOLSA-N CN(C[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O)C(=O)CN chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QGOVUFCNAHMJCU-VAKDHBCUSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1CCC1=O)c1csc(N)n1)C(=O)O chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PGCCLYSJNTWRKK-IRVRFADWSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1CCCC1=O)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +DAQHQAUICPGKSY-XPLUQTHOSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1CCCCC1=O)c1csc(N)n1)C(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +YATAVMXXKZGOEG-NRABZWKMSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1CCOC1=O)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +XIGDLQKGPQQXPA-VHQUXEIBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1CCNC1=O)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +HDIYEFAATUHSJV-NRABZWKMSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1ccnn1)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +GDHSYMBMAHSQOX-VHQUXEIBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1nccn1)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +WIIVKNHAKANPMG-VHQUXEIBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +ATICICVIXHETGN-VHQUXEIBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cnnc1)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +CNYMQHYAAYFMGN-VHQUXEIBSA-N Cc1nnn(C[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZOGCPPNQYPTAKD-UNVYMENJSA-N C[C@@H]1CN(C[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)C(=O)O1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +PMHXNEZUOMSDOU-QNSBDZMJSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1C[C@@H](CO)OC1=O)c1csc(N)n1)C(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +PMHXNEZUOMSDOU-UNVYMENJSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1C[C@H](CO)OC1=O)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +WMAPPUYEBLTVAC-VARFGCAOSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1C[C@@H](CN)OC1=O)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +WMAPPUYEBLTVAC-WQSQZNCWSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1C[C@H](CN)OC1=O)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +YGRPKBZKAGIQSN-HTZUOTEKSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1C[C@@H](CNC(=N)N)OC1=O)c1csc(N)n1)C(=O)O chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +YGRPKBZKAGIQSN-NOJUDDSHSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN1C[C@H](CNC(=N)N)OC1=O)c1csc(N)n1)C(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +HBZKITPWNKRKLZ-VHQUXEIBSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(C(=O)O)nn1)c1csc(N)n1)C(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +SFWSTUWLYMFTMH-YRVFCUHKSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(CO)nn1)c1csc(N)n1)C(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +TUGHJDZQEWSJLG-QLLXEVRMSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(CN)nn1)c1csc(N)n1)C(=O)O chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FXGINCJQVZKWNW-XAQFASHASA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(CNC(=N)N)nn1)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +URCJSIOEVGUTRQ-QEHIXQSKSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(CCN)nn1)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +VSLKRVSVDPZKPG-PAUGVNGBSA-O CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(NC(=O)C[N+](C)(C)C)nn1)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +PPKWMVDLPKKTKP-QLLXEVRMSA-N Cc1ncnn1C[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +RZTIJKSGGLAANO-ZJKBBAMXSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1ncnc1CN)c1csc(N)n1)C(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +XEYYWUMKOOPJNB-VFONAJFZSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1ncnc1CNC(=N)N)c1csc(N)n1)C(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +KZQSJIFYYSJIFJ-CENRBTCMSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1nsc(N)n1)C(=O)O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +PWSBDPIAWYIDCX-WYXQHCIPSA-N C[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +PWSBDPIAWYIDCX-SRCVFRRYSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(N)n1)C(=O)O chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +HMDHWLPXOQTRKP-AISJTWDLSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)cs1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +ZOBMPZVYVDBFEN-VHQUXEIBSA-N Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)cs1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +GYVBANLOKCYIOR-QLLXEVRMSA-N Nc1nc(/C(=N/OC2(C(=O)O)CCC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)cs1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +BXWNFFAAGOAUAD-BFEGQJFBSA-N N=C(NC1CCNCC1)c1ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)c2csc(N)n2)C(=O)O)cc1 chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +RVFJXXQHIGQYLL-VXDIQFOGSA-N N=C(N)NCc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1 chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +CPIJWDRKSSBKSO-XAQFASHASA-N N=C(N)NCc1cn(C[C@@H]2[C@H](NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nn1 chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +FWTGYTRQUBRVDW-NRABZWKMSA-N Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCOC2=O)cs1 chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +USNQSQVXOXARQK-VARFGCAOSA-N NC[C@@H]1CN(C[C@@H]2[C@H](NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)C(=O)O1 chembl_34 7.0 [] [] ['Amino acids and Peptides'] gram-negative +FWTGYTRQUBRVDW-FKKDBYOTSA-N Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@H]2CN2CCOC2=O)cs1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +ILCUBFHIDWSMFG-WISAJEAXSA-N COC(=O)c1cccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KSHHEEMKQSIZBQ-LEYFIJQKSA-N O=C(OCc1ccccc1)c1cccc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OXEGQOSLEIGSBO-QHJOYFTCSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XTTRLKRFQSYBHO-ZJDORKACSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UYISXMYJOXNMGE-YLQUFAQFSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QHXMENQTZCRBOB-HHSBSMEMSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CNLBUWUTQSAYIR-RSDAYGPQSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XDOGLJVHEYAQJJ-RJSRQYGDSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WAUQYZKEEFCUAP-QHEMPZRQSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MEUKBNCROSLKRO-BNYHNHPWSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FVNYQHQOGMUBIX-GBASWHTMSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KXCDGWDDIJQKTP-BTJBVJRPSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CSC(C)(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HHAWNCQEGKOLTJ-RSDAYGPQSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SBGNAOYMTHKMTG-RSDAYGPQSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HZNKDKRGOGKPHC-RSDAYGPQSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HFLDZRXTBHPVBI-KOLBBUGGSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(C)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FIMPBTZMDGWZPE-RSDAYGPQSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.5 gram-positive +YDVKMAIABFEOMG-COBCZUBLSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YASGAZQZSCTRSF-RZVXWAPHSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 5.5 gram-positive +GIRMOYHGLOTBEQ-AXEHDAJUSA-N CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CRKOGQMRCVWTFA-CBXYCCMVSA-N CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC1=O chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KCJBERQCUDLSOM-PRFZSANTSA-N CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VIQOTFZLQWBDOI-OABMXEPMSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C2CCCCC2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SJWNLCJVTRUKKU-NTORIKRNSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DGYKTSWACGHBGX-MPKWSVPPSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BDZFEKSIEWCRLF-YFVJMOTDSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CNP(O)(O)=S chembl_34 5.0 ['Farnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BDKQVCHNTAJNJR-YFVJMOTDSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CN chembl_34 5.0 ['Farnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YUSAHWJWBPLJHM-UHFFFAOYSA-N C=CCc1cc(CN2CCC(N3CCC(N)CC3)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 chembl_34 5.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +LEHJKRNBICGKOS-UHFFFAOYSA-N C=CCc1cc(CN2CCC(N3CCCC(N)C3)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 chembl_34 5.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +ZECLATLHTHMVAF-UHFFFAOYSA-N Fc1ccc(OCc2cccc(Cl)c2)c(F)c1-c1c[nH]nn1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MJBRBILJFKFALO-UHFFFAOYSA-N Cc1cccc(COc2ccc(F)c(-c3c[nH]nn3)c2F)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CRLPNVXWRPKTQO-UHFFFAOYSA-N Cc1ccc(COc2ccc(F)c(-c3c[nH]nn3)c2F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JFZDQZQGNRFTJE-UHFFFAOYSA-N Cc1ccc(COc2cccc(-c3c[nH]nn3)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BTQQJGDAXALTNT-UHFFFAOYSA-N c1ccc(COc2cccc(-c3c[nH]nn3)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VMZZIQFMIVTUAM-UHFFFAOYSA-N CCCCC(CC)COc1ccc(F)c(-c2c[nH]nn2)c1F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XRKDFBUOSMOXFB-UHFFFAOYSA-N Fc1cccc(COc2ccc(F)c(-c3c[nH]nn3)c2F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IODYEGJOPBKHBP-UHFFFAOYSA-N Cc1cccc(COc2cccc(-c3c[nH]nn3)c2)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ACCYMOUYPFNRRC-UHFFFAOYSA-N Clc1cccc(COc2cccc(-c3c[nH]nn3)c2)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YDGOZDWIUGCQCA-UHFFFAOYSA-N CCCCC(CC)COc1cccc(-c2c[nH]nn2)c1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +XDCWSZJSBFFENW-UHFFFAOYSA-N CCCCCCCCOc1cccc(-c2c[nH]nn2)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OREUBNUWZDBPBB-UHFFFAOYSA-N CCCCC(CC)COc1ccccc1-c1c[nH]nn1 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ILSMUQAKEKHZIK-UHFFFAOYSA-N CCCCC(CC)COc1ccc(-c2c[nH]nn2)cc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VJAMLNMDNRNSEO-UHFFFAOYSA-N CCCCC(CC)COc1cccc(-c2cn(C)nn2)c1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +BATBIKNKNFARFN-UHFFFAOYSA-N CCCCC(CC)COc1cccc(-c2cnnn2C)c1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +REMGPVWDACGCIX-UHFFFAOYSA-N CCCCC(CC)COc1cccc(C(N)=O)c1 chembl_34 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +YMAYWFHUZFPKQB-UHFFFAOYSA-N Clc1ccc(COc2cccc(Cn3cncn3)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UAYDNHWRDPLEFW-UHFFFAOYSA-N Clc1cccc(COc2cccc(Cn3cncn3)c2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PINPXBPPPXECJU-UHFFFAOYSA-N CCCCC(CC)COc1cccc(Cn2cncn2)c1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +LREFIMIQEKITGC-UHFFFAOYSA-N CCCCC(CC)COc1cccc(Cn2cnnn2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YRELTWAVQSDLHA-UHFFFAOYSA-N CCCCC(C)COc1cccc(-c2nnco2)c1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +SXJAEMVSRDFJMT-UHFFFAOYSA-N CCCCC(CC)COc1cccc(-c2n[nH]c(=O)o2)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +RLNLPXLUTKHHLF-XZWHSSHBSA-N COC(=O)[C@H]1C[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +KNCKDXLCECPXKE-URLMMPGGSA-N COC(=O)[C@H]1C[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccc(Br)cc2)s1 chembl_34 4.0 4.0 4.5 5.0 [] [] ['Alkaloids'] acid-fast +FXIYGUPPEKYIGX-URLMMPGGSA-N COC(=O)[C@H]1C[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2)s1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +AJKARVQECXEYPO-GSBZAIBZSA-N COC(=O)[C@H]1[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N(c2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)[C@H]1C(=O)OC chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +KUWYQUUEBHCGHY-LHHUKBANSA-N COC(=O)[C@H]1[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N(c2nc(-c3ccccc3)c(C(=O)c3ccc(C#N)cc3)s2)[C@H]1C(=O)OC chembl_34 4.0 4.0 4.5 5.0 acid-fast +YDKQYQVZXXKMCE-LHHUKBANSA-N COC(=O)[C@H]1[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N(c2nc(-c3ccccc3)c(C(=O)c3ccc(OC)cc3)s2)[C@H]1C(=O)OC chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +BMVHRQDSIJTEQG-GSBZAIBZSA-N COC(=O)[C@H]1[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N(c2nc(-c3ccccc3)c(C(=O)c3ccc(Br)cc3)s2)[C@H]1C(=O)OC chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +LEYMSAAVPYKTSP-GSBZAIBZSA-N COC(=O)[C@H]1[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N(c2nc(-c3ccccc3)c(C(=O)c3ccc(F)cc3)s2)[C@H]1C(=O)OC chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +GDEKGZNSJGITRA-KKLWWLSJSA-N COC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 chembl_34 4.0 4.0 4.5 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PFDXIIXSXBZVAZ-VSJLXWSYSA-N COC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccc(C#N)cc2)s1 chembl_34 4.0 4.0 4.0 5.0 acid-fast +XKCYUUGJYZEYSY-VSJLXWSYSA-N COC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1 chembl_34 4.0 4.0 4.0 5.0 [] [] [] acid-fast +CNFCIGCSSARKMG-XZWHSSHBSA-N COC(=O)[C@H]1C[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccc(C#N)cc2)s1 chembl_34 4.0 4.0 4.0 5.0 acid-fast +FFUIOCZWYSMTAH-URLMMPGGSA-N COC(=O)[C@H]1C[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 chembl_34 4.0 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +BXKYWUQMUGJYCM-KKLWWLSJSA-N COC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccc(F)cc2)s1 chembl_34 4.0 4.0 4.0 6.0 [] [] [] acid-fast +PZCPDQJQJDPFKQ-KKLWWLSJSA-N COC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccc(Br)cc2)s1 chembl_34 4.0 4.0 4.0 6.0 [] [] [] acid-fast +FOUXICCNRWMQIW-UHFFFAOYSA-M CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCCCCCOCc1ccc(N(c2ccccc2)c2ccccc2)cc1.[Br-] chembl_34 6.0 4.0 gram-positive +XIKRPCQKGIRDRV-UHFFFAOYSA-M CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCOCc1ccc(N(c2ccccc2)c2ccccc2)cc1.[Br-] chembl_34 6.0 4.0 gram-positive +KNINKPIZJCGPIO-UHFFFAOYSA-K CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCOCc1ccc(N(c2ccc(COCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC)cc2)c2ccc(COCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC)cc2)cc1.[Cl-].[Cl-].[Cl-] chembl_34 6.0 4.5 gram-positive +BUWGWTMGZQUYID-UHFFFAOYSA-L CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCOCc1ccc(N(c2ccccc2)c2ccc(COCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC)cc2)cc1.[Cl-].[Cl-] chembl_34 6.0 4.5 gram-positive +FTMXIIQQWHGCJZ-UHFFFAOYSA-M CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCOCc1ccc(N(c2ccccc2)c2ccccc2)cc1.[Cl-] chembl_34 5.0 gram-positive +XBOKUCLGWOSUAA-UHFFFAOYSA-M CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCOCc1ccc(N(c2ccccc2)c2ccccc2)cc1.[Cl-] chembl_34 6.0 5.0 gram-positive +XDZJIFFODYKDLM-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)cc1 chembl_34, spark 5.5 6.0 [] [] [] gram-negative +LGWIWYLIESLGSL-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccoc2)cc1 chembl_34 5.0 [] [] [] gram-positive +NTKVKPQKUWRCIQ-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccs2)cc1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +LIPUAESTXVEDTH-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccsc2)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +JWUWLRUBQRNJJV-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccno2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VAOKZALKSNCTMQ-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cnco2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JIGFLOOOZFPCPU-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc[nH]2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KSBVZLSEDCCMFC-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccn2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RACUWAOMTYHBAV-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccnc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FUGBXWYEARLIQK-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccncc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WHUABLDZGFULJW-UHFFFAOYSA-N Cc1ccoc1C(=O)NC(=S)NNC(=O)COc1ccc(C(C)C)cc1 chembl_34 4.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +XHHDBIHOBVBAIQ-UHFFFAOYSA-N Cc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2)o1 chembl_34 6.0 [] [] [] gram-positive +HSKIPMKKNLKICW-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1 chembl_34 5.5 [] [] [] gram-positive +YVQJGLMSJASIEJ-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)o2)cc1 chembl_34 4.0 [] [] [] gram-positive +GKCAGJWINLMRMJ-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)Cc2ccco2)cc1 chembl_34 5.0 [] [] [] gram-positive +GIUBHGAQRMEYFP-MDZDMXLPSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccco2)cc1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +KPSCIVBAFRHIDE-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3o2)cc1 chembl_34 6.0 [] [] [] gram-positive +IEAHLVDRJBUYLR-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2coc3ccccc23)cc1 chembl_34 4.0 [] [] [] gram-positive +SLJGYDFITBHRRU-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UATCPHIHKWCRBW-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2c[nH]c3ccccc23)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +UOCNJGDKNOFJFK-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3n2C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MNCMTXPJAVEIFQ-UHFFFAOYSA-N COc1ccc2[nH]c(C(=O)NC(=S)NNC(=O)COc3ccc(C(C)C)cc3)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PNVLEYMDBROZTK-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DJZQAAQAPPTRBM-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccc(Cl)cc3[nH]2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UJWOCERNYCULDJ-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3cc(F)ccc3[nH]2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HYBABGBSDOUFTB-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2nc3ccccc3[nH]2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WNXILUMWMDJNDI-UHFFFAOYSA-N CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +WQCMDUBFZYCGMI-WQRHYEAKSA-N Cc1cc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1 chembl_34 4.0 gram-positive +MJVLDMCIIODBBB-WPWPTVPKSA-N C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CC chembl_34 5.0 4.5 5.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +DBCAGMDIEVUVOA-GBCAECJPSA-N C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCCCCCCCCC chembl_34 5.0 4.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RJDBVBNMYCYART-DTBRIUQWSA-N C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCC chembl_34 4.5 5.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +BIBPDMPNXWHNPK-QJAZYMEMSA-N C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O chembl_34 4.5 4.5 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UNHXSLMDVAXBDH-UCCPEDDSSA-N C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCCCCCCC chembl_34 4.5 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YMGFTDKNIWPMGF-UCPJVGPRSA-N O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O chembl_34 5.0 ['Monomeric stilbenes', 'Stilbenolignans'] ['Stilbenoids', 'Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +YTNRRHWTGTXECY-DPJKXRGSSA-N Cc1cc(O)c2c(c1)C1OC(=O)[C@H](CCCCNC(=O)C(F)(F)F)N1C1=C2C(=O)c2cccc(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)c2C1=O chembl_34 6.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UIHICLMRZPCSDR-GGMGRWIBSA-N C[C@@H]1C=CC(=O)[C@@]2(C)CC[C@H]3[C@@]12C[C@]1(C)CCC(C)(C)[C@]31C chembl_34 5.0 ['Cyclopiane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SHDSVQWMDUIAEO-JEGKGZPISA-N CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3Nc3cccc(F)c3)[C@H](C)CC[C@@]12C chembl_34 4.0 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FLYWCZDSMGBZPQ-JEGKGZPISA-N CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3Nc3ccccc3F)[C@H](C)CC[C@@]12C chembl_34 4.0 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VCVIXEYRRZCFFS-UFEHBGOBSA-N CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3Nc3ccccc3)[C@H](C)CC[C@@]12C chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LUZARHTWSOXFLP-HEZUFYQYSA-N CC1=CCC[C@@H]2[C@@](C)(CC/C(C=O)=C\C(=O)O)[C@H](C)CC[C@@]12C chembl_34, spark 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NGHVIOIJCVXTGV-ALEPSDHESA-N CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O chembl_34 4.0 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RPHNUTQYFWGWCN-PJJLUWSFSA-N O=C(N/N=C1/C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-n2cc(-c3ccccc3)nn2)cc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PDYJJRWURVZIHK-ZUEPYMLJSA-N O=C1CC2CN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2C1 chembl_34 6.0 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NHXGDCVGFMTTFB-UHFFFAOYSA-N CCCCCc1ccc(-c2cn(CC(O)COc3ccc4c(c3)OC3(CCCCC3)CC4=O)nn2)cc1 chembl_34 6.0 [] [] [] acid-fast +BRVKFFPWZWKBNW-UHFFFAOYSA-N c1cncc(-c2nn3c(COc4cnccn4)nnc3s2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZIPCWEQSJIFVTO-UHFFFAOYSA-N Clc1cccc(Cl)c1-c1nnc2sc(-c3cccnc3)nn12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RWLIVTWZENHJHA-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(-n3cnc4ccccc43)c(F)cc2c1=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VIXMPTFZKKQNPS-UHFFFAOYSA-N CN(Cc1cccc2ccccc12)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SABCAEDCLZILPC-UHFFFAOYSA-N COc1cc2c(cc1OC)CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KNEXGVPHPGXAGF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O chembl_34, spark 4.5 6.0 [] [] ['Alkaloids'] gram-negative +KKAHXMKGGIDPBP-UHFFFAOYSA-N Cc1nccn1-c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ISCCMPZDUXGWLH-CLHNFWJESA-N C/C(=C\C/C(=C\Cl)Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nccs1)C(C)C chembl_34 5.0 [] [] ['Amino acids and Peptides'] acid-fast +ZLULUXWJVBHEMS-KTBYTZPXSA-N C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 chembl_34 7.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-negative +OKIVTNBUGXLXFX-XWEVTOJWSA-N Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/C=O)=CC2=CC(=O)[C@@]1(C)O chembl_34 7.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-negative +XKZHWMNFTJDBLP-UHFFFAOYSA-N COC(=O)C1=C2c3ccccc3S(=O)(=O)N2CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HUZJPJMZRMIOHI-UHFFFAOYSA-N CCOC(=O)C1=C2c3ccccc3S(=O)(=O)N2CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KKIVLYGUOIKHOO-UHFFFAOYSA-N O=C(OCCCl)C1=C2c3ccccc3S(=O)(=O)N2CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZZZZAZWPVZHFGD-UHFFFAOYSA-N O=C(Nc1ccccc1)C1=C2c3ccccc3S(=O)(=O)N2CC1 chembl_34 5.0 5.0 [] [] [] gram-positive +QRIIVRGHLZNKPO-UHFFFAOYSA-N COc1ccc(NC(=O)C2=C3c4ccccc4S(=O)(=O)N3CC2)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +LRBFFPLJWWARSX-UHFFFAOYSA-N Cc1ccccc1NC(=O)C1=C2c3ccccc3S(=O)(=O)N2CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZATCJSJPSZNZNR-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1)C1=C2c3ccccc3S(=O)(=O)N2CC1 chembl_34 5.0 5.0 gram-positive +SXPDAFKKIVJWOR-RVKKMQEKSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=C2c3ccccc3S(=O)(=O)N2CC1 chembl_34 5.0 4.5 [] [] [] gram-positive +ZHBFMWVUMKNPNL-KPFBPEDLSA-N CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C1=C3c4ccccc4S(=O)(=O)N3CC1)C2 chembl_34 5.0 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ACSXSYCLVXXHIZ-UHFFFAOYSA-N CC(C)=N/N=C1\NC(=O)CS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZAPOOECFUDUTQZ-UITAMQMPSA-N CC/C(C)=N\N=C1/NC(=O)CS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XUVOBQVPEHYPAD-POHAHGRESA-N CCC/C(C)=N\N=C1/NC(=O)CS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZNROEYLLJWIOHY-UHFFFAOYSA-N CCC(CC)=N/N=C1\NC(=O)CS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CWHFLULLAINOLR-XFFZJAGNSA-N CC(C)=C/C(C)=N\N=C1/NC(=O)CS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MZWHKQBNBUTCSC-XFFZJAGNSA-N C=CCC/C(C)=N\N=C1/NC(=O)CS1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +JFDOPFNDISOBJR-XFFZJAGNSA-N C/C(CC(C)C)=N/N=C1\NC(=O)CS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PSONJGMGMGJFAN-XFFZJAGNSA-N CCCC/C(C)=N\N=C1/NC(=O)CS1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +GSENFDUOLBVEMG-XFFZJAGNSA-N CCC/C(CC)=N\N=C1/NC(=O)CS1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +JKQQGBODRXPWLN-WQLSENKSSA-N CCCCC/C(C)=N\N=C1/NC(=O)CS1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +ZVHWXBUILCBSOS-WQLSENKSSA-N CCCC/C(CC)=N\N=C1/NC(=O)CS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NXPIKKCXVRVDDN-LCYFTJDESA-N CCCCCC/C(C)=N\N=C1/NC(=O)CS1 chembl_34 5.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +PYALBJWJCXSWBR-FYWRMAATSA-N CC(C)=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 chembl_34 4.0 [] [] [] fungi +YKIGVHYDPMWKSZ-OPQFGGCESA-N CC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] [] fungi +XBUPTPQRHQZIHN-DSFPVEDVSA-N CCC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] [] fungi +KCYKBIXJWPFCHX-BMRADRMJSA-N CCC(CC)=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 chembl_34 4.5 [] [] [] fungi +KVEXPCAJRGSQEP-NGGGXSTLSA-N CC(C)=C/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 chembl_34 4.5 [] [] [] fungi +WIMMSPIJWOPUQC-NGGGXSTLSA-N C=CCC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] [] fungi +FPMUNTCLSUGUJU-NGGGXSTLSA-N C/C(CC(C)C)=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] [] fungi +WXVMUJZJXAMQQV-NGGGXSTLSA-N CCCC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 chembl_34 6.0 [] [] [] fungi +BVKAMCZRYWBLSD-UJZKLVBASA-N CCC/C(CC)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] [] fungi +IPEPAOIBRYILKU-KXTSXHOFSA-N CCCCC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] [] fungi +XVOFPBIWUHGYCP-QJQDQWMRSA-N CCCC/C(CC)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] [] fungi +UIQGSMWVUHSLKP-COVIGOSBSA-N CCCCCC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] [] fungi +SLUAAZCOVIVOFZ-YHYXMXQVSA-N C/C(=N/N=C1\NC(=O)CS1)C1CC1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +JNYICZVILLPPLR-UHFFFAOYSA-N O=C1CSC(NN=C2CCCC2)=N1 chembl_34 6.0 [] [] [] fungi +NNMMSSYVUSLRFZ-XFFZJAGNSA-N CC1CCC/C1=N/N=C1\NC(=O)CS1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YMWUUYCGAWWOMJ-XFFZJAGNSA-N CC1CC/C(=N/N=C2\NC(=O)CS2)C1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VUXBJWFSWFTRJX-UHFFFAOYSA-N O=C1CSC(NN=C2CCCCC2)=N1 chembl_34 4.0 [] [] [] fungi +IIKLFYJERDSTJF-WQLSENKSSA-N CC1CCCC/C1=N/N=C1\NC(=O)CS1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +WKKINGHBTAVBTH-WQLSENKSSA-N CC1CCC/C(=N/N=C2\NC(=O)CS2)C1 chembl_34 5.5 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +HRXZQKIJVSLZCX-WQLSENKSSA-N CC1CCC(=N/N=C2\NC(=O)CS2)CC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +MXYHTHLDSDDRJK-JYRVWZFOSA-N CC1(C)CCC/C(=N/N=C2\NC(=O)CS2)C1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BSCRDUUIEJDXAF-GDNBJRDFSA-N CC(C)(C)C1CCCC/C1=N/N=C1\NC(=O)CS1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +CZGNRKPPNUUZNJ-UHFFFAOYSA-N O=C1CSC(NN=C2CCCCCC2)=N1 chembl_34 5.0 [] [] [] fungi +PUZHSTYINGQJHB-UHFFFAOYSA-N O=C1CSC(NN=C2CCCCCCC2)=N1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +AUDQMTZYFIQVAJ-JYRVWZFOSA-N C/C(=N/N=C1\NC(=O)CS1)C1CCCCC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JTMXJXMIEZRJGF-DLTLIZDRSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)C1CC1 chembl_34 6.0 [] [] [] fungi +INAVWCYAJPGOES-BMRADRMJSA-N O=C1CS/C(=N/N=C2CCCC2)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GENCFGSQMIQJDR-UJZKLVBASA-N CC1CCC/C1=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AWOCSEBVKPPCQD-UJZKLVBASA-N CC1CC/C(=N/N=C2/SCC(=O)N2C(=O)c2ccccc2)C1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DRLIYPZBMUYPDY-FBMGVBCBSA-N O=C1CS/C(=N/N=C2CCCCC2)N1C(=O)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KIODJQOJQCNNIM-QJQDQWMRSA-N CC1CCCC/C1=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BGAUYKAGZMLSID-QJQDQWMRSA-N CC1CCC/C(=N/N=C2/SCC(=O)N2C(=O)c2ccccc2)C1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZJBSBNHINQAZRP-QJQDQWMRSA-N CC1CCC(=N/N=C2/SCC(=O)N2C(=O)c2ccccc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DEXBLKLSMZNIRK-LAHQXGLISA-N CC1(C)CCC/C(=N/N=C2/SCC(=O)N2C(=O)c2ccccc2)C1 chembl_34 5.0 [] [] [] fungi +MYJXSIXVNPMVQP-VVXPLALCSA-N CC(C)(C)C1CCCC/C1=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CMVBAZKULBCBCC-HTXNQAPBSA-N O=C1CS/C(=N/N=C2CCCCCC2)N1C(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LMDOEGCWAYPCEQ-CZIZESTLSA-N O=C1CS/C(=N/N=C2CCCCCCC2)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SASJCESDXXGCCQ-GDBJICFUSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)C1CCCCC1 chembl_34 5.0 [] [] [] fungi +QDZWHNCXVHRCKP-WTKPLQERSA-N O=C1CS/C(=N/N=C\c2ccco2)N1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DBXVSDKEZUTRHJ-WDZFZDKYSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccco1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SNTUWVGQSYQRLG-WTKPLQERSA-N O=C1CS/C(=N/N=C\c2cccs2)N1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NPZODRVSHYWZGC-WDZFZDKYSA-N C/C(=N/N=C1\NC(=O)CS1)c1cccs1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +MDNPDJGBISVTEU-WDZFZDKYSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccsc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YKFKNTUUZVBCMM-XGICHPGQSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccc(Cl)s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XHJFJVAAXOZVEB-AUWJEWJLSA-N CC1=C(/C=N\N=C2/NC(=O)CS2)C(C)(C)CC=C1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +PYLFIXICMYGMMZ-WDZFZDKYSA-N O=C1CS/C(=N/N=C\c2ccccc2)N1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SRPWSCHAAMVGRK-WZUFQYTHSA-N O=C1CS/C(=N/N=C\c2ccccc2[N+](=O)[O-])N1 chembl_34 5.0 fungi +YNQAVHDYELGQNG-WZUFQYTHSA-N O=C1CS/C(=N/N=C\c2cccc([N+](=O)[O-])c2)N1 chembl_34 5.0 fungi +CAWNRJMVCHPPDP-WZUFQYTHSA-N O=C1CS/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)N1 chembl_34 5.0 fungi +FRESUAXYVQVOGJ-JYRVWZFOSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UKRMBGWUEOKHOD-QPEQYQDCSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccccc1[N+](=O)[O-] chembl_34 6.0 fungi +RXOMAONKTRGEBS-QPEQYQDCSA-N C/C(=N/N=C1\NC(=O)CS1)c1cccc([N+](=O)[O-])c1 chembl_34 6.0 fungi +RZTBIXHRQOUOHK-QPEQYQDCSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +LSGRWJHZJXADIA-WZUFQYTHSA-N O=C1CS/C(=N/N=C\c2ccccn2)N1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GETYTMFYYFHYAC-QPEQYQDCSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccccn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SOYQRXCQGKENGO-WZUFQYTHSA-N O=C1CS/C(=N/N=C\c2cccnc2)N1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FUQDKZPAFBSXSR-QPEQYQDCSA-N C/C(=N/N=C1\NC(=O)CS1)c1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CDHXIFDLRKMPAV-WZUFQYTHSA-N O=C1CS/C(=N/N=C\c2ccncc2)N1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PXQSRKXXQZJTGD-QPEQYQDCSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KHHBZEAUYOMXLV-NSIKDUERSA-N O=C1CS/C(=N/N=C\c2c[nH]c3ccccc23)N1 chembl_34 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LICBWIAXSCCGLL-PXNMLYILSA-N C/C(=N/N=C1\NC(=O)CS1)c1c[nH]c2ccccc12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RZOWMTJHDDQOOP-OVCLIPMQSA-N C/C(=N\N=C1/NC(=O)CS1)c1cc2ccccc2o1 chembl_34 6.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HEMGUIVRQYTWGU-QCDXTXTGSA-N O=C1CS/C(=N/N=C\c2ccc3c(c2)OCO3)N1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BSMOMGJTALEJMD-NVNXTCNLSA-N O=C1CS/C(=N/N=C\c2cccc3ccccc23)N1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PXLZXDOILQLRSG-YVLHZVERSA-N C/C(=N/N=C1\NC(=O)CS1)c1cccc2ccccc12 chembl_34 5.5 [] [] ['Alkaloids'] fungi +PDFDOXWGNLTDIO-YVLHZVERSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccc2ccccc2c1 chembl_34 4.0 [] [] [] fungi +ZLVJSAHKVKIMAE-NVNXTCNLSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccc2c(c1)OCCO2 chembl_34 5.0 [] [] [] fungi +WYELPLUTRBPHLT-PXNMLYILSA-N C/C(=N/N=C1\NC(=O)CS1)c1cc2ccccc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NZVDEBLIUOJROQ-MTJSOVHGSA-N C/C(=N/N=C1\NC(=O)CS1)c1ccc2ccc3ccccc3c2c1 chembl_34 5.0 ['Chalcones', 'Phenanthrenes'] ['Phenanthrenoids', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UKXSOSVGVRJUQC-NVNXTCNLSA-N CC(=O)c1ccc(/C(C)=N\N=C2/NC(=O)CS2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XCNAHHKSDCALIP-YBEGLDIGSA-N C=C(C)c1ccc(/C(C)=N\N=C2/NC(=O)CS2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CYWXVIGXPLEKNV-KKWCCJFHSA-N O=C1CS/C(=N/N=C\c2ccco2)N1C(=O)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JZQDAORHDKSGCC-FWBCWGBVSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccco1 chembl_34 4.0 [] [] [] fungi +NLUQKBPVVUXUNG-KKWCCJFHSA-N O=C1CS/C(=N/N=C\c2cccs2)N1C(=O)c1ccccc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BOMVYRBNPDDNOE-FWBCWGBVSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DZPKHJQFQRKQQJ-FWBCWGBVSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccsc1 chembl_34 4.0 [] [] [] fungi +JGBRICCTTNJGLP-OVNKMMOWSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccc(Cl)s1 chembl_34 4.0 [] [] [] fungi +XVODEGFPZMBMBH-RFWBRONASA-N CC1=C(/C=N\N=C2\SCC(=O)N2C(=O)c2ccccc2)C(C)(C)CC=C1 chembl_34 5.0 [] [] [] fungi +COYPADJRNSIESG-WXVVLOHXSA-N O=C1CS/C(=N/N=C\c2ccccc2)N1C(=O)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OZOYROLHQFLBMO-HMDIFATOSA-N O=C1CS/C(=N/N=C\c2ccccc2[N+](=O)[O-])N1C(=O)c1ccccc1 chembl_34 6.0 fungi +BQTBZKHRZZZENH-HMDIFATOSA-N O=C1CS/C(=N/N=C\c2cccc([N+](=O)[O-])c2)N1C(=O)c1ccccc1 chembl_34 6.0 fungi +WORNMTJYLDRYPK-HMDIFATOSA-N O=C1CS/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)N1C(=O)c1ccccc1 chembl_34 5.0 fungi +FKZYARKFEZYNCG-GDBJICFUSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RBPPFSSTZXVRFF-JLKBWNLUSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] chembl_34 6.0 fungi +CKRXCEPYOAECBQ-JLKBWNLUSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 fungi +IKMCKCPOKDVLJZ-JLKBWNLUSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +YKBSPFCVHPYTFD-OVNKMMOWSA-N O=C1CS/C(=N/N=C\c2ccccn2)N1C(=O)c1ccccc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NOXBWWIQOQCMLW-ZNRKNTAXSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QLOQVAOBAWWBCX-OVNKMMOWSA-N O=C1CS/C(=N/N=C\c2cccnc2)N1C(=O)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IVCJKZCQFWEORY-ZNRKNTAXSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1cccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HQHTYZANWFKESI-OVNKMMOWSA-N O=C1CS/C(=N/N=C\c2ccncc2)N1C(=O)c1ccccc1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UEEYTUGRGFJMIS-ZNRKNTAXSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccncc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +PLVTYICQGWZMSM-VDXQQSIMSA-N O=C1CS/C(=N/N=C\c2c[nH]c3ccccc23)N1C(=O)c1ccccc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +DEKHYTKJRTWAPG-CUQIBNFQSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1c[nH]c2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +IEYPOKHFEUXIMV-QFPYYILASA-N C/C(=N\N=C1\SCC(=O)N1C(=O)c1ccccc1)c1cc2ccccc2o1 chembl_34 4.5 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +AQPOFYPVKQEKMK-QCMBAHFGSA-N O=C1CS/C(=N/N=C\c2ccc3c(c2)OCO3)N1C(=O)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OGXSDEAYEIHESH-HAVYBMPNSA-N O=C1CS/C(=N/N=C\c2cccc3ccccc23)N1C(=O)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AVHAUGMZNPHCQV-MKLAWZKCSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1cccc2ccccc12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WKLZJYPOYGHLAU-MKLAWZKCSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccc2ccccc2c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CVUIOZVCGBFGDL-YXHNNJLCSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccc2c(c1)OCCO2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YDQLCOZVCBYSKI-HAVYBMPNSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1cc2ccccc2oc1=O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VDEOSEJVKXCKHI-JFLUYQESSA-N C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccc2ccc3ccccc3c2c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NOVMTHZULPPXGW-YXHNNJLCSA-N CC(=O)c1ccc(/C(C)=N\N=C2\SCC(=O)N2C(=O)c2ccccc2)cc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XPMYIOVATGKGSR-JXRYYUMBSA-N C=C(C)c1ccc(/C(C)=N\N=C2\SCC(=O)N2C(=O)c2ccccc2)cc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FKIAZUIISXQFHC-UHFFFAOYSA-N Cc1c(COc2ccc(F)c(F)c2F)oc2cccc(OCCCNCc3cccnc3)c12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BLNRPHBKOMCMBX-POSAZWSLSA-N N=C(N)NCCC[C@H](N)C(=O)N[C@@H](/C=C/CP(=O)(O)O)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WOISDAHQBUYEAF-SDFHYGGDSA-N CC[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)C1OC(=O)[C@H]1C chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +FRTKOPTWTJLHNO-BYPYZUCNSA-N N[C@@H](CC(=O)CO)C(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MOSFKCJZYIGEMY-VXGBXAGGSA-N COC(=O)c1ccc(C[C@@H](C(=O)OC)[C@@H](O)C(=O)OC)cc1 chembl_34 3.0 [] [] [] fungi +FSGXGTJPMLSLMV-UHFFFAOYSA-N CCc1c(-c2ccc3c(ccn3C)c2)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZBRHVMJXBOUAJM-UHFFFAOYSA-N CCc1c(-c2ccc3c(c2)cc(C)n3C)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XBUYXFOWZZAWON-UHFFFAOYSA-N CCc1c(-c2ccc3c(c2)cc(CN(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LDOGXIAANRXUJF-UHFFFAOYSA-N Cc1c(-c2ccc3c(c2)cc(CN(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JLMCDZYAWSTZMJ-UHFFFAOYSA-N CC(C)c1c(-c2ccc3c(c2)cc(CN(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DXYYDYSKZKOKMB-UHFFFAOYSA-N CN(C)Cc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C3CC3)ccc2n1C chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RNUUDMJMMZRKQI-UHFFFAOYSA-N CCc1c(-c2ccc3c(c2)cc(CNC)n3C)[nH]c(=O)c(C(=O)O)c1O chembl_34, spark 4.5 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BHGWAYPKDAJJSK-UHFFFAOYSA-N CCNCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3CC)ccc2n1C chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BTPRAKQDJRUIOG-UHFFFAOYSA-N CCc1c(-c2ccc3c(c2)cc(CNC(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FUTKEHOEWOLASX-UHFFFAOYSA-N CCc1c(-c2ccc3c(c2)cc(CNC(C)(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GPCOFPLGNMOVRO-UHFFFAOYSA-N CCc1c(-c2ccc3c(c2)cc(CN2CCC2)n3C)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IQIOLRNYCLEQLD-UHFFFAOYSA-N CCc1c(-c2ccc3c(c2)cc(CN2CCCC2)n3C)[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DMNYTEVJFAIGHD-UHFFFAOYSA-N CCNCc1cc2cc3c(cc2n1C)CCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RDYHYAYRBILGMK-UHFFFAOYSA-N CCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LVRPPDCPEXFWJG-UHFFFAOYSA-N COCCNCc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LKTPIDBZGHVPGM-UHFFFAOYSA-N CNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SPESSSWSVRYWLZ-UHFFFAOYSA-N CN(C)CCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XPIQCJOMXKKKTQ-UHFFFAOYSA-N CNCc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GTIZAPFVRPLFNS-UHFFFAOYSA-N CN(C)CCNCc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IMCXZKJVSLTULU-UHFFFAOYSA-N CNCc1cc2cc3c(cc2n1C)NCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SHUHQNHXNHGZNU-UHFFFAOYSA-N COC1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(C(=O)O)c2O)C1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +APXASWWIHATNTJ-UHFFFAOYSA-N CNCc1cc2cc3c(cc2n1C)SCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KINULEXPPIHXOK-UHFFFAOYSA-N COC1CCN(Cc2cc3cc4c(cc3n2C)OCCc2c-4[nH]c(=O)c(C(=O)O)c2O)C1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IWQWRPZWKWWOQM-UHFFFAOYSA-N CCNCc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NWFSTWVQCRIQTO-UHFFFAOYSA-N CCNCc1cc2cc3c(cc2n1C)NCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SNWOALGOJJDTMA-UHFFFAOYSA-N CCNCc1cc2cc3c(cc2n1C)SCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NAMAHKOABYWUKJ-UHFFFAOYSA-N CC(C)NCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RTWSGPWKVFKPAM-UHFFFAOYSA-N CC(C)NCc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ILWIMWJGQZSTJG-UHFFFAOYSA-N CC(C)NCc1cc2cc3c(cc2n1C)COCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AOACZTFABDYIQH-UHFFFAOYSA-N CC(C)NCc1cc2cc3c(cc2n1C)NCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RBFVXOBPQCZWTI-UHFFFAOYSA-N CC(C)NCc1cc2cc3c(cc2n1C)SCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FTIMOIBFSASTHN-UHFFFAOYSA-N CC(C)CNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LNKNFZPPWQAVNS-UHFFFAOYSA-N CC(C)CNCc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QRTJOKRJPXRETC-UHFFFAOYSA-N Cn1c(CNC2(C)CCC2)cc2cc3c(cc21)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YSABWFBCLHGABR-UHFFFAOYSA-N Cn1c(CNC2(C)CCC2)cc2cc3c(cc21)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WUPODPPXPRJWKT-UHFFFAOYSA-N CN(C)Cc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BCCFEPRRIZHWGL-UHFFFAOYSA-N CN(C)Cc1cc2cc3c(cc2n1C)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WPYYDJDVOGDRTI-UHFFFAOYSA-N CN(C)Cc1cc2cc3c(cc2n1C)COCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UUKHBEHKFMOJJR-UHFFFAOYSA-N CN(C)Cc1cc2cc3c(cc2n1C)SCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PQMGMCOUJTUDBJ-UHFFFAOYSA-N Cn1c(CN2CCCC2)cc2cc3c(cc21)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UCWZTWALQVQZCW-UHFFFAOYSA-N Cn1c(CN2CCCC2)cc2cc3c(cc21)OCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SEGMYKYDVNMSLM-UHFFFAOYSA-N Cn1c(CN2CCCC2)cc2cc3c(cc21)COCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +COZNKWFOPOJYQY-UHFFFAOYSA-N Cn1c(CN2CCCC2)cc2cc3c(cc21)SCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FADZXDOIAZKGND-UHFFFAOYSA-N COCCNCc1cc2cc3c(cc2n1C)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RKBFJPKMKIUIFA-UHFFFAOYSA-N CCNCc1cc2cc3c(cc2n1C)CCCCc1c-3[nH]c(=O)c(C(=O)O)c1O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VRWIUIVDJWQJHX-UHFFFAOYSA-N CNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CCC3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AKDFTNUZEWSGCN-UHFFFAOYSA-N CCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1CCC3 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ONPZUFMRWISYOD-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC(O)Cn4cc([N+](=O)[O-])nc4Cl)CC3)c(F)cc2c1=O chembl_34 6.0 6.0 gram-positive +RPBYCVCIDNFRHP-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc(Cl)cc2s1 chembl_34 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BLZADXJYKVUAMF-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2c(Cl)ccc(Cl)c2s1 chembl_34 5.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BWUJKTVYTPKYHW-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc([N+](=O)[O-])cc2s1 chembl_34 5.5 5.0 gram-positive +YNQKBQXJPPXASK-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])s5)s4)CC3)c(F)cc2c1=O chembl_34 8.0 gram-positive +ZZUUBWXTNYZMPI-UHFFFAOYSA-N Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)s1 chembl_34 8.0 gram-positive +MSIGSLIFUFDRMM-UHFFFAOYSA-N CCOc1ccc2nc(C3C(=O)CSC3N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)sc2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JQLPPYLZIZNEPT-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccccc2oc1=O chembl_34 8.0 8.0 [] [] [] gram-positive +LWNIMQCAHTVLFT-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(Cn3cnc4c(=O)n(C)c(=O)n(C)c43)c2c1 chembl_34 5.0 5.0 5.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +GOYMPAWYRJRIFQ-UHFFFAOYSA-N Cc1ccc2c(Cn3cnc4c(=O)n(C)c(=O)n(C)c43)cc(=O)oc2c1 chembl_34 4.0 4.5 5.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +GELABPLOTRBQIH-UHFFFAOYSA-N Cn1c(=O)c2ncn(Cc3cc(=O)oc4ccc5ccccc5c34)c2n(C)c1=O chembl_34 5.0 5.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +JFUXFWSNVNLQKA-UHFFFAOYSA-N Cc1cc(C)c2c(Cn3cnc4c(=O)n(C)c(=O)n(C)c43)cc(=O)oc2c1 chembl_34 5.0 4.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +LTSAPQJCEDAVQL-UHFFFAOYSA-N Cn1c(=O)c2ncn(Cc3cc(=O)oc4ccc(Cl)cc34)c2n(C)c1=O chembl_34 5.0 4.5 4.0 5.0 [] [] ['Alkaloids'] gram-positive +LRVPGEVHOYMZJB-UHFFFAOYSA-N Cn1c(=O)c2ncn(Cc3cc(=O)oc4ccc(Br)cc34)c2n(C)c1=O chembl_34 5.0 5.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +JCNQVBNOERNEOK-UHFFFAOYSA-N Cn1c(=O)c2ncn(Cc3cc(=O)oc4ccc(C(C)(C)C)cc34)c2n(C)c1=O chembl_34 5.0 5.0 4.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QDXGXNKWXFHMIK-UHFFFAOYSA-N Cn1c(=O)c2ncn(Cc3cc(=O)oc4c3ccc3ccccc34)c2n(C)c1=O chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +XDTRXFITPXRPJX-UHFFFAOYSA-N COc1ccc2oc(=O)cc(Cn3cnc4c(=O)n(C)c(=O)n(C)c43)c2c1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +XZQSLOGDWIJZTC-UHFFFAOYSA-N Cn1c(=O)c2ncn(Cc3cc(=O)oc4cc(O)ccc34)c2n(C)c1=O chembl_34 5.0 4.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RCJOWBKCYWMYLQ-BUVRLJJBSA-N CCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +QJBUPYFZKKBOOJ-LPYMAVHISA-N CCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ZUZHHISFXRAAHL-MFKUBSTISA-N C/C(=N\NC1=NCCN1)c1sc(-c2ccc(C#CC(C)(C)C)cc2)nc1C chembl_34 5.0 gram-positive +MPRYAXBTRSRLCT-YZSQISJMSA-N CCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC3=NCCN3)s2)cc1 chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +VFKWHLSIENJNSV-WGOQTCKBSA-N C/C(=N\NC1=NCCN1)c1sc(-c2ccc(C#CC3CCCC3)cc2)nc1C chembl_34 5.0 gram-positive +KAFIYVCWXGZGFL-YDZHTSKRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC(C)(C)C)cc2)nc1C chembl_34 5.0 gram-positive +IWNCEUIYIDFVJH-PCLIKHOPSA-N CCCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +BYWNBAAYIRBHCX-WSDLNYQXSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CC3)cc2)nc1C chembl_34 6.0 gram-positive +ZXJGCSDJVADLQJ-MFKUBSTISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCC3CCCC3)cc2)nc1C chembl_34 6.0 gram-positive +NVMGKGMNXKYECV-ZVHZXABRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CCCC3)cc2)nc1C chembl_34 6.0 gram-positive +KIXVPVUYMLKTBM-MFKUBSTISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CCCCC3)cc2)nc1C chembl_34 6.0 gram-positive +XQOJLJZPAFIILP-MFKUBSTISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccccc3)cc2)nc1C chembl_34 6.0 gram-positive +NJNDFTNLWIILJK-OVVQPSECSA-N CCCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC3=NCCN3)s2)cc1 chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +LFVWOVWFTAXAHF-ZVHZXABRSA-N C/C(=N\NC1=NCCN1)c1sc(-c2ccc(C#CC3CC3)cc2)nc1C chembl_34 5.0 gram-positive +LZCRSPVJDRSCIW-WPWMEQJKSA-N C/C(=N\NC1=NCCN1)c1sc(-c2ccc(C#CCC3CCCC3)cc2)nc1C chembl_34 5.0 gram-positive +QXKNRNZNLDVQCJ-WPWMEQJKSA-N C/C(=N\NC1=NCCN1)c1sc(-c2ccc(C#CC3CCCCC3)cc2)nc1C chembl_34 5.0 gram-positive +VWYLYZJRPNAWCX-WPWMEQJKSA-N C/C(=N\NC1=NCCN1)c1sc(-c2ccc(C#Cc3ccccc3)cc2)nc1C chembl_34 5.0 gram-positive +BWGXQDREJIWLMH-FSJBWODESA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC(C)(C)N)cc2)nc1C chembl_34 4.0 gram-positive +MQQQRUYEWYOAJI-WQVXMKQVSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H](N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H](N)C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.5 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MQQQRUYEWYOAJI-SOMBBMMASA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C[C@H](N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C[C@H](N)C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IUAYMJGZBVDSGL-FSIALQMJSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LQHVLGSVIUDWSD-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cn2cc(COCc3c(-c4ccccc4)nc4sc5ccccc5n34)nn2)cc1 chembl_34 4.0 5.0 4.0 gram-negative +OOVUSSMNSLQVBQ-UHFFFAOYSA-N Clc1ccc(Cn2cc(COCc3c(-c4ccccc4)nc4sc5ccccc5n34)nn2)cc1Cl chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JPWXKLOHKXFTQW-UHFFFAOYSA-N Clc1ccc(Cn2cc(COCc3c(-c4ccccc4)nc4sc5ccccc5n34)nn2)c(Cl)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GOZDVWMPFASSKC-UHFFFAOYSA-N Fc1ccc(Cn2cc(COCc3c(-c4ccccc4)nc4sc5ccccc5n34)nn2)cc1 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GOYPGAPWPJSZKA-UHFFFAOYSA-N Fc1cccc(Cn2cc(COCc3c(-c4ccccc4)nc4sc5ccccc5n34)nn2)c1 chembl_34 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LKINCLFVZURPQF-UHFFFAOYSA-N Fc1ccccc1Cn1cc(COCc2c(-c3ccccc3)nc3sc4ccccc4n23)nn1 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AWSKEFVSRGHLAE-UHFFFAOYSA-N Clc1ccc(Cn2cc(COCc3c(-c4ccccc4)nc4sc5ccccc5n34)nn2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZHJUAYDXDMALPQ-UHFFFAOYSA-N Clc1cccc(Cn2cc(COCc3c(-c4ccccc4)nc4sc5ccccc5n34)nn2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OMYSHRHYBALBEX-UHFFFAOYSA-N Clc1ccccc1Cn1cc(COCc2c(-c3ccccc3)nc3sc4ccccc4n23)nn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LZCZARQIGGJVGA-UHFFFAOYSA-N CCCCCCCn1cc(COCc2c(-c3ccccc3)nc3sc4cc(OCC)ccc4n23)nn1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NRYDZBHOPVRBSF-UHFFFAOYSA-N CCCCCCn1cc(COCc2c(-c3ccccc3)nc3sc4cc(OCC)ccc4n23)nn1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CJBYRZURMSAALP-UHFFFAOYSA-N CCCCCn1cc(COCc2c(-c3ccccc3)nc3sc4cc(OCC)ccc4n23)nn1 chembl_34 4.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LQEYYLCWVZMQRX-UHFFFAOYSA-N CCCCCCCn1cc(COCc2c(-c3ccccc3)nc3sc4ccccc4n23)nn1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KJSCWGOAWXYEOG-UHFFFAOYSA-N CCCCCCn1cc(COCc2c(-c3ccccc3)nc3sc4ccccc4n23)nn1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GOTYJFIWGORHGZ-UHFFFAOYSA-N CCCCCn1cc(COCc2c(-c3ccccc3)nc3sc4ccccc4n23)nn1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZBGPCCXBSSHESG-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)n12 chembl_34 4.0 4.0 5.0 fungi +GKIJTBBTGVSRLV-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4ccc(Cl)c(Cl)c4)nn3)n12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ZYDZODCOHIFSIP-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4ccc(Cl)cc4Cl)nn3)n12 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +WYUHTXXVHMDNKP-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4ccc(F)cc4)nn3)n12 chembl_34 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GAGOZSAPLGONMX-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4cccc(F)c4)nn3)n12 chembl_34 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +PESCATMDDCIZBE-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4ccccc4F)nn3)n12 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KRWPUVFSSMCKNY-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4ccc(Cl)cc4)nn3)n12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WKGTUGBQDSIGIR-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4cccc(Cl)c4)nn3)n12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QSCSLPFVWRPKJO-UHFFFAOYSA-N CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4ccccc4Cl)nn3)n12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LNWHEFGAILRQSQ-UHFFFAOYSA-N CSc1nnc(-c2ncc([N+](=O)[O-])[nH]2)s1 chembl_34 6.0 acid-fast +TYLAEPFOJQRFTA-UHFFFAOYSA-N CCSc1nnc(-c2ncc([N+](=O)[O-])[nH]2)s1 chembl_34 6.0 acid-fast +IBOMQUCISGZWLU-UHFFFAOYSA-N CCCSc1nnc(-c2ncc([N+](=O)[O-])[nH]2)s1 chembl_34 6.0 acid-fast +JLVCAFNFZMWNCY-UHFFFAOYSA-N C[S+]([O-])c1nnc(-c2ncc([N+](=O)[O-])[nH]2)s1 chembl_34 6.0 acid-fast +VEISKEYIMATDOJ-UHFFFAOYSA-N CC[S+]([O-])c1nnc(-c2ncc([N+](=O)[O-])[nH]2)s1 chembl_34 6.0 acid-fast +GWXRAAJAEZCLHM-UHFFFAOYSA-N CCC[S+]([O-])c1nnc(-c2ncc([N+](=O)[O-])[nH]2)s1 chembl_34 6.0 acid-fast +NLFOFJZALCUYSX-UHFFFAOYSA-N CCCSc1nnc(-c2ncc([N+](=O)[O-])n2C)s1 chembl_34 6.0 acid-fast +SACJTLSDZXTWAL-UHFFFAOYSA-N Fc1cc2nc(Cn3ccnc3)[nH]c2cc1Cl chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +ASHRVSUDSJBQJV-UHFFFAOYSA-N Fc1cc2nc(Cn3ccnc3)[nH]c2cc1Oc1ccccc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +DIWVDZPFPPWEHB-UHFFFAOYSA-N Fc1cc2nc(Cn3ccnc3)[nH]c2cc1Oc1ccc(Cl)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +YUCMVGRFFGNOIE-UHFFFAOYSA-N Cc1ccc(Oc2cc3[nH]c(Cn4ccnc4)nc3cc2F)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +HQAPHVIOVRNRJN-UHFFFAOYSA-N Fc1cc2nc(Cn3ccnc3)[nH]c2cc1-n1ccnc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +LLWJNOZIIIKQCR-UHFFFAOYSA-N Clc1ccc(Cn2cc(-c3ccccc3)c(C(c3ccccc3)n3ccnc3)c2)c(Cl)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +PMDHJMSTXBUAKB-UHFFFAOYSA-N Fc1ccc(-c2cn(Cc3ccc(Cl)cc3Cl)cc2C(c2ccccc2)n2ccnc2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +YVBBLNMCCZXICN-UHFFFAOYSA-N COc1ccc(-c2cn(Cc3ccc(Cl)cc3Cl)cc2C(c2ccccc2)n2ccnc2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +QLADCCGURIKZSH-UHFFFAOYSA-N CC1(C)CCc2c(c3ccccc3c3nc(-c4c[nH]c5ccccc45)[nH]c23)O1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IQEWIIWKWPCQIU-UHFFFAOYSA-N COc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccccc6)[nH]c5c4)cc3[nH]2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +LEBAMPGKTKYBMM-UHFFFAOYSA-N Cn1c(-c2cccc(Cl)c2F)nc2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FVXWNLDUCKPCND-UHFFFAOYSA-N Cn1c(-c2cccc(Cl)c2F)nc2cc(-c3nc(Cc4cccc(Cl)c4)no3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IZNXPEYFFWDEGT-UHFFFAOYSA-N Cn1c(-c2cccc(Cl)c2Cl)nc2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MCFQXTHBVGERFV-UHFFFAOYSA-N Cn1c(-c2cccc(Cl)c2Cl)nc2cc(-c3nc(-c4ccccc4Cl)no3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RCPYIBLQIOCYAG-VFLNYLIXSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WXXUSVDPPHECAX-RPPGKUMJSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1ccco1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CCFDZADTURWECU-XODNFHPESA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1cccnc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XCYNSQNKUVVTSJ-XODNFHPESA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1ccncc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JNZPTYDOQKJGDU-RPPGKUMJSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1cccs1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WLTKCBDLRKTEAF-XAZZYMPDSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1c[nH]c2ccccc12 chembl_34 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JLCCCBMZKOZYCC-BTDHSQFSSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](COCc4cccc(-c5ccccc5)c4)[C@@H](OCc4cccc(-c5ccccc5)c4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +UHDKOEVNTKEXSD-UKWJJHILSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](COCc4cccc5ccccc45)[C@@H](OCc4cccc5ccccc45)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-positive +LYQKHUHFPBAQKI-UHFFFAOYSA-N COc1ccc(OCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 chembl_34, spark 5.0 7.0 acid-fast +NUIFRLHLYFQTFB-XARGSBJLSA-N CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 5.0 ['Dammarane and Protostane triterpenoids', 'Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +UMOXIFPTOXHFEO-XARGSBJLSA-N CCC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H](CC[C@H]3/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@@]32C)[C@@]2(C)C=CC(=O)[C@@H](C)[C@H]12 chembl_34 5.5 ['Dammarane and Protostane triterpenoids', 'Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +SFFUOHPMNZBGBA-QDYOCNNMSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C1\CC[C@@H](C(C)(C)O)OC1=O chembl_34 4.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +BLRWQXKFGMPIAD-AWVMFUIHSA-N C[C@H]1CCC(=O)C2=C3O[C@@]4(C)[C@@H](C)C[C@]3(OC2=O)[C@@H]([C@H](S[C@H]2[C@H]3[C@H](O)[C@@]5(C)O[C@@]67/C(=C(/O)CC[C@H](C)C(=O)[C@H]26)C(=O)O[C@@]37C[C@@H]5C)CC1=O)[C@@H]4O chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +COKOHIJJDUBFRH-PVCXGUDVSA-N C[C@H]1CC/C(O)=C2/C(=O)O[C@]34C[C@H](C)[C@]5(C)O[C@]23[C@H](C1=O)[C@@H](S[C@H]1[C@H]2[C@H](O)[C@@]3(C)O[C@@]67/C(=C(/O)CC[C@H](C)C(=O)[C@H]16)C(=O)O[C@@]27C[C@@H]3C)[C@H]4[C@@H]5O chembl_34 5.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +PNEVDBWCRSYOTH-UHFFFAOYSA-N CCCCOCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O chembl_34 3.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +DRJYIIBSTODYSV-UHFFFAOYSA-N COCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O chembl_34 4.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +NLOTYHQAZKEJEX-UHFFFAOYSA-N CC(C)=CCC1=C(O)c2c(occ(-c3ccc(O)cc3O)c2=O)C(CC=C(C)C)(CC=C(C)C)C1=O chembl_34 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZSSVYEUXLNVQMH-UHFFFAOYSA-N CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4O)c(=O)c3c1O)C=CC(C)(C)O2 chembl_34 6.0 4.0 ['Isoflavanones', 'Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MMJRWZYEBSIGMQ-UHFFFAOYSA-N COc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1OCC=C(C)C chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IEKQCBVQJGWJRO-UHFFFAOYSA-N CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2 chembl_34 6.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HGHOPAZIUPORIN-UHFFFAOYSA-N CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2 chembl_34 5.5 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PSEBCAMYGWGJMH-UHFFFAOYSA-N CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2 chembl_34 5.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GYGPTQYOPPTMND-UHFFFAOYSA-N COc1cc(OC)c(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1OC chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +OHVOXMFXCZKNPR-UHFFFAOYSA-N CC(C)=CCOc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1 chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +JVMXBCHVJJXDDN-UHFFFAOYSA-N CC(C)=CCOc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)c(O)c1 chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZPEHYKMRUBEPSQ-PNHOKKKMSA-N C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 chembl_34 4.0 ['Isoflavanones', 'Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NYJGMJFBEVSQNN-CNRHASOASA-N C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(ccc([C@H]3C[C@@H](N(C)C)[C@H](O)[C@@H](C)O3)c1O)C2=O chembl_34 7.0 6.0 5.0 ['Angucyclines', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VJWYQULNKZYUGL-WSSUYGEQSA-N COC(=O)C[C@H]1OC(C)=C2C(=O)c3c(ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c3O)C(=O)C2=C1O chembl_34 6.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +GAVNVFNXYZXONL-XARPAGAKSA-N COC(=O)C[C@@H]1C[C@@]2(O)C(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3C(=O)[C@]2(O)[C@@H](C)O1 chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +KGFQTNZEUDLHHM-VHSQHRHMSA-N COC(=O)C[C@H]1O[C@H](C)c2c(oc(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3c2=O)[C@H]1O chembl_34 5.0 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +DOGTUFDIMWQYID-GFXYGLKWSA-N C[C@H]1O[C@@H]2CC(=O)O[C@@H]2c2oc(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3c(=O)c21 chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +WQVJHHACXVLGBL-NARAKGNPSA-N CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TUXKKFMQIRGPGW-AXJWTBQKSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C chembl_34 6.5 gram-positive +IXXFZUPTQVDPPK-ZAWHAJPISA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WOURGIXIRCOKRV-ZAWHAJPISA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(O)c4)nn3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FZLNMOJAMJNMBK-ZAWHAJPISA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(C(F)(F)F)c4)nn3)C(=O)O[C@]12C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SJTCVOHZXAGGFY-NUDLXISRSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccc(N(C)C)cc4)nn3)C(=O)O[C@]12C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PBQQJYADRHOBLL-GVAGXXOPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccc(OC)cc4)nn3)C(=O)O[C@]12C chembl_34 4.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YKHMCTRYSMWVRZ-LAUGUCDHSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccnc4)nn3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RHPUGEHDOZLERW-ZAWHAJPISA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccccc4F)nn3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OLRLUXFGFDOAED-AACOSIIASA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(C(O)(CC)CC)nn3)C(=O)O[C@]12C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DAQQFHHZIMBZKW-NYZCYOKRSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(COc4ccccc4)nn3)C(=O)O[C@]12C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VGLMJVNPBZSVMN-NUDLXISRSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(COc4ccc(OC)cc4)nn3)C(=O)O[C@]12C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WOOXTRDLKLHTKK-OHOWCRHLSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(CN4CCNCC4)nn3)C(=O)O[C@]12C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NNKQLUVBPJEUOR-UHFFFAOYSA-N C#Cc1cccc(N)c1 chembl_34 2.0 [] [] [] gram-positive +AWGLSASXLYGESW-UYRXBGFRSA-N O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccc(C2CCCCC2)cc1 chembl_34 5.0 5.0 4.5 gram-positive +DHYBTGHTCVAFAQ-UYRXBGFRSA-N O=C1Oc2ccc([N+](=O)[O-])cc2N/C1=C\C(=O)c1ccc(C2CCCCC2)cc1 chembl_34 5.0 5.0 5.0 fungi +MSAMCJAQOMSHIO-UYRXBGFRSA-N O=C1Oc2ccc(Cl)cc2N/C1=C\C(=O)c1ccc(C2CCCCC2)cc1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MDVXVCHIGMACSA-UYRXBGFRSA-N O=C1Oc2ccc([N+](=O)[O-])cc2N/C1=C\C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 5.0 4.0 gram-positive +ASXKCMGAHWYFBH-BOPFTXTBSA-N O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1cccc2ccccc12 chembl_34 4.0 5.0 5.0 fungi +FGVICEJOAUCPOJ-ATVHPVEESA-N O=C1Oc2ccccc2N/C1=C\C(=O)c1cccc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IZNJCJUMLJUJLP-YFHOEESVSA-N O=C1Oc2ccccc2N/C1=C\C(=O)C1CC1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +MYYYLLUWFJWGRA-RGEXLXHISA-N O=C1Oc2ccccc2N/C1=C\C(=O)c1ccc(C2CCCCC2)cc1 chembl_34 4.5 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FGJFTDFDXRMMEN-UYRXBGFRSA-N O=C1Oc2ccc(Cl)cc2N/C1=C\C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JWFOQOMSQMVDEB-RGEXLXHISA-N O=C1Oc2ccccc2N/C1=C\C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WZTXPQGNLVVCQL-POHAHGRESA-N O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)C1CC1 chembl_34 6.0 5.0 4.0 gram-positive +ZZSUIFDQXOOZCB-ZHZULCJRSA-N Cc1ccc2c(c1)N/C(=C\C(=O)c1ccc(C3CCCCC3)cc1)C(=O)O2 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NLXHFOQYSZPGAG-POHAHGRESA-N O=C1Oc2ccc([N+](=O)[O-])cc2N/C1=C\C(=O)C1CC1 chembl_34 4.5 4.0 4.5 fungi +GPMAQEKTTQOXCB-UYRXBGFRSA-N O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 4.0 5.0 5.0 fungi +BQTQABXDLCAFMT-BOPFTXTBSA-N O=C1Oc2ccc([N+](=O)[O-])cc2N/C1=C\C(=O)c1cccc2ccccc12 chembl_34 4.0 4.0 4.0 fungi +JRIQVGDQBZPQON-POHAHGRESA-N O=C1Oc2ccc(Cl)cc2N/C1=C\C(=O)C1CC1 chembl_34 4.5 4.0 5.0 [] [] [] fungi +GCPFFFQCQFIEPJ-ZHZULCJRSA-N Cc1ccc2c(c1)N/C(=C\C(=O)c1ccc(-c3ccccc3)cc1)C(=O)O2 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OWDZPIDZPUTRCD-XFFZJAGNSA-N Cc1ccc2c(c1)N/C(=C\C(=O)C1CC1)C(=O)O2 chembl_34 4.5 4.0 [] [] [] gram-positive +TYLLEMYDZQRYFR-NQTKGSOLSA-N CCC(C)CCC(O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1 chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LMBFAGIMSUYTBN-MTRCZVBVSA-N CC[C@H](C)C(NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)NC([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC chembl_34 8.0 8.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IWFXFUWMXAULFE-QHELBMECSA-N COC(=O)C1(C(=O)OC)Cc2cc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)ccc2N2CCOCC21 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ALMKMVKHONNKQD-ZZWBGTBQSA-N COC(=O)C1(C(=O)OC)Cc2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)ccc2N2CCOCC21 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LJBHSKIAWGLHFL-HXBUSHRASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NNC3=O)C3CCCN43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JAPXMJGZFMRXAJ-QRIPLOBPSA-N O=C1O[C@@H](CO)CN1c1ccc(-c2ccc3c(c2)CC2(C(=O)NNC2=O)C2CCCN32)c(F)c1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ACDPBTMKGRPOPO-QRIPLOBPSA-N O=C1NC(=O)C2(Cc3cc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)ccc3N3CCCC32)C(=O)N1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RCAMRRMABOEMMC-OQHSHRKDSA-N O=C1NC(=O)C2(Cc3cc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)ccc3N3CCCCC32)C(=O)N1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SWAYTVNAEDVXNK-QRIPLOBPSA-N O=C1NC(=O)C2(Cc3cc(-c4ccc(N5C[C@H](CO)OC5=O)cc4F)ccc3N3CCOCC32)C(=O)N1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YKRQQCUPXJUZBZ-PBVYKCSPSA-N CS(=O)(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3CCCN43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RBHZMAIIFVYEBE-PBVYKCSPSA-N CS(=O)(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3COCCN43)c(F)c2)C(=O)O1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QGYKZKAKWXLSKD-HXBUSHRASA-N CCOC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3CCCN43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NCDQMRDPPYQJIT-HXBUSHRASA-N CCOC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3COCCN43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JPDFOPVZWKDCLC-PBVYKCSPSA-N COC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3CCCN43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BZVGXIADUBTUQK-PBVYKCSPSA-N COC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3COCCN43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZGIQRWUHUPLEPZ-DJZRFWRSSA-N O=C1NC(=O)C2(Cc3cc(-c4ccc(N5C[C@H](CNC(=O)C(F)(F)F)OC5=O)cc4F)ccc3N3CCCC32)C(=O)N1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NUSQZZPCYMUEAU-HXBUSHRASA-N CCC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3CCCN43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BFDHTBKRYJBWIS-HXBUSHRASA-N CCC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3COCCN43)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ITROLXMODVPJTD-HXBUSHRASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3CCCN43)c(F)c2)C(=O)O1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PVTNVVMVENWPPJ-HSTJUUNISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3CCCCN43)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GMDHXFNBILZIBC-HXBUSHRASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)CC3(C(=O)NC(=O)NC3=O)C3COCCN43)c(F)c2)C(=O)O1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +IQGYYVLTGOLSHF-LBAUFKAWSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)C2COCCN32)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CLBIJUNWWQGYSQ-PUODRLBUSA-N O=C1NC(=O)C2(Cc3cc(N4C[C@H](CO)OC4=O)ccc3N3CCOCC32)C(=O)N1 chembl_34 4.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LPLHVPCYGKHKKG-LBAUFKAWSA-N CC(=O)NC[C@H]1CN(c2ccc3c(c2)CC2(C(=O)NNC2=O)C2COCCN32)C(=O)O1 chembl_34 4.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JOSBUWUAFVTHAQ-PUODRLBUSA-N O=C1O[C@@H](CO)CN1c1ccc2c(c1)CC1(C(=O)NNC1=O)C1COCCN21 chembl_34 4.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SOSVAJWKPJAXAR-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(c3ccccc3F)CC2)c2ccccc2n(C)c1=O chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +IFUFOSPBDDUKBY-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n(CC)c1=O chembl_34 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HIZBHOLMOKPORQ-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(c3ccccc3F)CC2)c2ccccc2n(CC)c1=O chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YFUHOUMQQQBIOL-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(c3ccccc3C(F)(F)F)CC2)c2ccccc2n(CC)c1=O chembl_34 5.0 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +PSPRGWBUQUKMSW-UHFFFAOYSA-N CCOC(=O)c1c(N2CCCC2)c2ccccc2n(CC)c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PKFNOISPIKUNLL-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(c3cccc(OC)c3)CC2)c2ccccc2n(CC)c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZMZJTXDVDTCEU-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(CC)c1=O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTGPWIKSXCBUGC-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(c3ccccc3OC)CC2)c2ccccc2n(CC)c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AQABULNBDKGZLO-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GLCCSEPPFGROPO-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(c3ccccc3OC)CC2)c2ccccc2n(C)c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RPWMLZCKSOMJJA-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n(C)c1=O chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GOPGYGDNEFWMJN-UHFFFAOYSA-N CCOC(=O)c1c(N2CCN(c3ccccc3C(F)(F)F)CC2)c2ccccc2n(C)c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +REGGOJUHUUGVQX-UHFFFAOYSA-N CC(=O)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 5.0 acid-fast +HTZJRCDRFGSLMM-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCNCC2)o1 chembl_34 7.0 acid-fast +LEOJLNUIQLCILI-UHFFFAOYSA-N CC(C)(C)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1 chembl_34 8.0 acid-fast +GHUCYIDAVZUGHJ-UHFFFAOYSA-N CC(=O)CCN1CC2CN(Cc3ccc([N+](=O)[O-])o3)CC2C1 chembl_34 4.0 acid-fast +YJQVAZCOMHCIPE-UHFFFAOYSA-N O=C(C1CCCCC1)N1CC2CN(Cc3ccc([N+](=O)[O-])o3)CC2C1 chembl_34 5.0 acid-fast +HBIHUEBSEHKLRR-UHFFFAOYSA-N CC(C)(C)C(=O)N1CC2CN(Cc3ccc([N+](=O)[O-])o3)CC2C1 chembl_34 6.0 acid-fast +FFLQCZVYYLLBIW-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=O)N2CC3CN(Cc4ccc([N+](=O)[O-])o4)CC3C2)cc1 chembl_34 7.0 acid-fast +DOJKIHIINYOOBA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CC3CN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3C2)o1 chembl_34 7.0 acid-fast +QJFXBMWLIRGONR-UHFFFAOYSA-N COc1ccc(S(=O)(=O)N2CC3CN(Cc4ccc([N+](=O)[O-])o4)CC3C2)cc1 chembl_34 6.0 acid-fast +SBALBRDSFYHTGK-UHFFFAOYSA-N CC(C)(C)c1ccc(S(=O)(=O)N2CC3CN(Cc4ccc([N+](=O)[O-])o4)CC3C2)cc1 chembl_34 7.0 acid-fast +IRFXKMVLEANEOO-UHFFFAOYSA-N O=C(C1CCCCC1)N1CCC2(CCN(Cc3ccc([N+](=O)[O-])o3)CC2)CC1 chembl_34 5.0 acid-fast +JXMVZVQHFLRHEO-UHFFFAOYSA-N CC(C)CC(=O)N1CCC2(CCN(Cc3ccc([N+](=O)[O-])o3)CC2)CC1 chembl_34 6.0 acid-fast +NJIAGAMSKVBMPP-UHFFFAOYSA-N CC(=O)N1CCC2(CCN(Cc3ccc([N+](=O)[O-])o3)CC2)CC1 chembl_34 4.0 acid-fast +NIEKSENOIPFROP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCC3(CC2)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC3)o1 chembl_34 8.0 acid-fast +NGOLGVGXKZKDBD-UHFFFAOYSA-N N#Cc1ccc2c(c1)CN(Cc1ccc([N+](=O)[O-])o1)C2 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +XPIKJIVJDAXWOQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2Cc3ccc(F)cc3C2)o1 chembl_34 6.0 acid-fast +IWDMZGMFRCLFQQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2Cc3ccccc3C2)o1 chembl_34 6.0 acid-fast +CJHNXZYZOAVRSW-UHFFFAOYSA-N COc1ccc2c(c1)CN(Cc1ccc([N+](=O)[O-])o1)CC2 chembl_34 7.0 acid-fast +LCPOLGVOTQMKLG-UHFFFAOYSA-N N#Cc1ccc2c(c1)CN(Cc1ccc([N+](=O)[O-])o1)CC2 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +KCNLVDZNRRSUKL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCc3ccc(Br)cc3C2)o1 chembl_34 7.0 acid-fast +YYXFTLFLJGFSBO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCc3ccc(Cl)cc3C2)o1 chembl_34 7.0 acid-fast +SZFNVCZTNFUYLQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCC(c3ccc(OC(F)(F)F)cc3)CC2)o1 chembl_34 6.0 acid-fast +LHHIUMUGJADHDQ-UHFFFAOYSA-N COc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1 chembl_34 6.0 acid-fast +CGGGYHSJTGXORV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)o1 chembl_34 6.0 acid-fast +AWIQERSVEVKUST-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCC(c3ccc(Br)cc3)CC2)o1 chembl_34 6.0 acid-fast +UMWRCLFFLPONHG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCC(c3ccc(F)cc3)CC2)o1 chembl_34 6.0 acid-fast +MKWSRIKJQOZVFH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCC(=NOCc3ccc(C(F)(F)F)cc3)CC2)o1 chembl_34 7.0 acid-fast +ZGHFCRITRBGENE-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CON=C2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1 chembl_34 7.0 acid-fast +KZMUCUFERLEEPP-UHFFFAOYSA-N COc1ccc(CON=C2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1 chembl_34 7.0 acid-fast +VLEDTVBELFHYLS-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CN2CCC(=NOCc3ccccc3)CC2)o1 chembl_34 7.0 acid-fast +UIXVOQZSMVRQNN-UHFFFAOYSA-N CCON=C1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 6.0 acid-fast +AUXYASBCVZHLFS-UHFFFAOYSA-N CON=C1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 6.0 acid-fast +CQLHPWRZZJISJX-UHFFFAOYSA-N O=C(CN1CCN(Cc2ccc([N+](=O)[O-])o2)CC1)Nc1ccccc1 chembl_34 5.0 acid-fast +AQAMHIQXAXGUNA-UHFFFAOYSA-N CN(C)C(=O)CN1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 5.0 acid-fast +SDNRDQZMFJLWLD-UHFFFAOYSA-N O=C(CN1CCN(Cc2ccc([N+](=O)[O-])o2)CC1)Oc1ccccc1 chembl_34 6.0 acid-fast +LJHLJQYVFRWHSD-UHFFFAOYSA-N CC(C)(C)OC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 6.0 acid-fast +WYMXHWRFPZKZLH-UHFFFAOYSA-N CCOC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 5.0 acid-fast +NBLUYKCDSJNHKL-UHFFFAOYSA-N CC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 5.0 acid-fast +ZLMASEBILDZJTR-UHFFFAOYSA-N CNc1ccc(C(=O)N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1 chembl_34 6.0 acid-fast +FTEFJMRNJWCOHS-UHFFFAOYSA-N O=C(c1ccc(F)cc1)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 6.0 acid-fast +WUPPRSBIHNJCKE-UHFFFAOYSA-N COc1ccc(C(=O)N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1 chembl_34 6.0 acid-fast +HRIMFVWSJBJNIO-UHFFFAOYSA-N O=C(c1ccccc1)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 6.0 acid-fast +VJJCXFAESRLSJA-UHFFFAOYSA-N O=C(C1CCCCC1)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 7.0 acid-fast +DOFDCSIXQOHKQG-UHFFFAOYSA-N CC(C)(C)C(=O)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 6.0 acid-fast +CRIRDZGUWNLDSZ-UHFFFAOYSA-N CC(C)CC(=O)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 6.0 acid-fast +BUBBNPSHMAAHOY-UHFFFAOYSA-N CCC(C)C(=O)N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 chembl_34 6.0 acid-fast +IKUIZPRXLHXNBX-UHFFFAOYSA-N CCCCCCCCSSC(=S)N(CC)CC chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +PKYQVBXKHHIGIZ-LFYBBSHMSA-N CN(C)C1=NC(c2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)N=C(N)N1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GMXDBSLNVCCCJK-FMIVXFBMSA-N CN(C)C1=NC(c2ccc(/C=C/C(=O)c3ccccc3Br)cc2)N=C(N)N1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RODXEDZGEOEIGM-LFYBBSHMSA-N CN(C)C1=NC(c2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)N=C(N)N1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LOAILMSWNCUQBB-JLHYYAGUSA-N CN(C)C1=NC(c2ccc(/C=C/C(=O)c3ccccc3)cc2)N=C(N)N1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +USBJKPOKRBAQTR-UHFFFAOYSA-N CN(C)C1=NC(c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)N=C(N)N1 chembl_34 6.0 4.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NPOVFDPHDICULN-UHFFFAOYSA-N CN(C)C1=NC(c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)N=C(N)N1 chembl_34 6.0 4.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +QQCLZCAKVHFFFB-UHFFFAOYSA-N CN(C)C1=NC(c2ccc3cc(OCc4ccccc4F)ccc3c2)N=C(N)N1 chembl_34 5.5 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +JXDHZQDUEAEXKK-UHFFFAOYSA-N CN(C)C1=NC(c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)N=C(N)N1 chembl_34 6.0 4.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ICEUUMXMSNHIJX-UHFFFAOYSA-N CN(C)C1=NC(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)N=C(N)N1 chembl_34 6.0 4.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +PSUDTGDAZWEGFZ-UHFFFAOYSA-N CN(C)C1=NC(c2ccc3cc(OCc4ccccc4Cl)ccc3c2)N=C(N)N1 chembl_34 6.0 4.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BNYNPLOKRNQAQV-UHFFFAOYSA-N Cc1ccc(COc2ccc3cc(C4N=C(N)NC(N(C)C)=N4)ccc3c2)cc1 chembl_34 6.0 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YPEVUCOZYOGAQU-UHFFFAOYSA-N CN(C)C1=NC(c2ccc3cc(OCc4ccccc4)ccc3c2)N=C(N)N1 chembl_34 5.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MUXYKKGEXZYSBG-UHFFFAOYSA-N CN(C)C1=NC(c2ccc3cc(OCC(=O)c4ccc(Br)cc4)ccc3c2)N=C(N)N1 chembl_34 5.0 4.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AAUNRHSFYSOYLL-UHFFFAOYSA-N CN(C)C1=NC(c2ccc3cc(OCC(=O)c4ccccc4)ccc3c2)N=C(N)N1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HOSAXJJMFZPNDI-UHFFFAOYSA-N CN(C)C1=NC(c2ccc(OCc3ccc(F)cc3)cc2)N=C(N)N1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +IUGMGCHSGHFKAT-UHFFFAOYSA-N Cc1ccc(COc2ccc(C3N=C(N)NC(N(C)C)=N3)cc2)cc1 chembl_34 4.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KHWXTSDZYOMSDM-UHFFFAOYSA-N CN(C)C1=NC(c2ccc(OCc3ccccc3)cc2)N=C(N)N1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KXDNEVIBXCZYFY-UHFFFAOYSA-N CN(C)C1=NC(c2ccc(OCC(=O)c3ccc(Br)cc3)cc2)N=C(N)N1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ICPLXEPKOAGEDN-BJMVGYQFSA-N CN(C)C1=NC(c2ccc(/C=C/C(=O)c3ccc(Cl)cc3Cl)cc2)N=C(N)N1 chembl_34 5.0 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VAFPYEOZEFSNKJ-XYOKQWHBSA-N Cc1ccc(C(=O)/C=C/c2ccc(C3N=C(N)NC(N(C)C)=N3)cc2)c(C)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OMGFPAQLLVIYPL-MDWZMJQESA-N Cc1ccc(C(=O)/C=C/c2ccc(C3N=C(N)NC(N(C)C)=N3)cc2)cc1 chembl_34 5.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CBKWTBAYRJSNNP-FMIVXFBMSA-N COc1cccc(C(=O)/C=C/c2ccc(C3N=C(N)NC(N(C)C)=N3)cc2)c1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PPWDAQZZFUFFFI-JLHYYAGUSA-N COc1ccccc1C(=O)/C=C/c1ccc(C2N=C(N)NC(N(C)C)=N2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ICTZCAHDGHPRQR-UHFFFAOYSA-N CC(=O)C1=C(O)C2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 chembl_34 5.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] acid-fast +LCMWQAFJLVHCEI-UHFFFAOYSA-N Cn1c2ccccc2c2cc(-c3csc(N)n3)ccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZTTXRQUZNBROPI-UHFFFAOYSA-N Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 6.0 [] [] [] acid-fast +RADKRIZFDNEZNI-UHFFFAOYSA-N Nc1nc(-c2ccc3sc4ccccc4c3c2)cs1 chembl_34 6.0 [] [] [] acid-fast +ZVEULFSUFFSOHO-SDNWHVSQSA-N Cn1c2ccccc2c2cc(-c3csc(NC(=O)/C=C/c4ccccc4)n3)ccc21 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KBQSVTQACRAPPQ-SDNWHVSQSA-N Cc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)c3ccccc3n4C)cs2)cc1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IPNMZQKZYRWVGS-MDWZMJQESA-N Cn1c2ccccc2c2cc(-c3csc(NC(=O)/C=C/c4ccc(Br)cc4)n3)ccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GTGOOSSYJWRRCZ-MDWZMJQESA-N Cn1c2ccccc2c2cc(-c3csc(NC(=O)/C=C/c4ccc(F)cc4)n3)ccc21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UZROLJSPJCNLNT-XNTDXEJSSA-N CC(C)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)c3ccccc3n4C)cs2)cc1 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JCDSDLTWRPXGOV-JLHYYAGUSA-N O=C(/C=C/c1ccccc1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QCLLBDNKLLITSX-JLHYYAGUSA-N Cc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XNSMGLNIDSOMCZ-KPKJPENVSA-N O=C(/C=C/c1ccc(Br)cc1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BCLAMZLLKGVGKE-KPKJPENVSA-N O=C(/C=C/c1ccc(F)cc1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IOTXBPGTVVWZJL-NTEUORMPSA-N CC(C)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DAPCTXSOFWZNMH-JLHYYAGUSA-N O=C(/C=C/c1ccccc1)Nc1nc(-c2ccc3sc4ccccc4c3c2)cs1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MRQFMEVIEMEWAS-JLHYYAGUSA-N Cc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4sc5ccccc5c4c3)cs2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LTSKYYLJSKWBSS-KPKJPENVSA-N O=C(/C=C/c1ccc(Br)cc1)Nc1nc(-c2ccc3sc4ccccc4c3c2)cs1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RCJCMQHQFGVLJA-KPKJPENVSA-N O=C(/C=C/c1ccc(F)cc1)Nc1nc(-c2ccc3sc4ccccc4c3c2)cs1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KQFWYPQPIRYKHB-NTEUORMPSA-N CC(C)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc4sc5ccccc5c4c3)cs2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MEOMXKNIFWDDGZ-UHFFFAOYSA-N c1nc(N2CCOCC2)c2nc[nH]c2n1 chembl_34 3.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +FEGOWBDSRCQUSS-UHFFFAOYSA-N c1ccc2c(c1)ncn2CCn1cnc2c(N3CCOCC3)ncnc21 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PWRSPJJPZCHSCB-UHFFFAOYSA-N Cc1cc2ncn(CCn3cnc4c(N5CCOCC5)ncnc43)c2cc1C chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ORLDQALQTASAAL-UHFFFAOYSA-N Cc1nc2ccccc2n1CCn1cnc2c(N3CCOCC3)ncnc21 chembl_34 4.0 4.0 ['Purine alkaloids', 'Quinazoline alkaloids'] ['Pseudoalkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FKVKDHCVZOARRE-UHFFFAOYSA-N FC(F)(F)c1nc2ccccc2n1CCn1cnc2c(N3CCOCC3)ncnc21 chembl_34 4.0 4.0 ['Purine alkaloids', 'Quinazoline alkaloids'] ['Pseudoalkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VBSBYUJXKWEYGL-UHFFFAOYSA-N Cc1nc2cc([N+](=O)[O-])ccc2n1CCn1cnc2c(N3CCOCC3)ncnc21 chembl_34 4.0 4.0 gram-positive +PWNRQGBISZXGTD-UHFFFAOYSA-N CC(=O)c1nc2ccccc2n1CCn1cnc2c(N3CCOCC3)ncnc21 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RJZWKTWNRFFGCD-UHFFFAOYSA-N CCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +LLOCOQLTPFTKDE-UHFFFAOYSA-N CCCCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +GTYOWQZZIQKCOM-UHFFFAOYSA-N CCCCCCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CLEOKZVDHQVVQH-UHFFFAOYSA-N CCCCCCCCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 3.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +SXMFTJWEUDXTPP-UHFFFAOYSA-N CCCCCCCCCCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +WZBLYDUVQCYHDU-UHFFFAOYSA-N CCCCCCCCCCCCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 3.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +OFQDHPTUZOLFKJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +AHOOSBDENBCDIS-UHFFFAOYSA-N C=CCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NOIFZOBCKXJIEF-UHFFFAOYSA-N C#CCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 [] [] [] gram-positive +OJVHHUAFQWJHAA-UHFFFAOYSA-N c1ccc(Cn2c(Cn3cnc4c(N5CCOCC5)ncnc43)nc3ccccc32)cc1 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JLSSMHYXKUCZKP-UHFFFAOYSA-N Fc1ccccc1Cn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FXSNCIBPYJIVFQ-UHFFFAOYSA-N Clc1ccccc1Cn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BBMRFQAIUVCNSF-UHFFFAOYSA-N Fc1cccc(Cn2c(Cn3cnc4c(N5CCOCC5)ncnc43)nc3ccccc32)c1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NDVJOQJAXSBZOU-UHFFFAOYSA-N Clc1cccc(Cn2c(Cn3cnc4c(N5CCOCC5)ncnc43)nc3ccccc32)c1 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SFVXHHQBRZKXFB-UHFFFAOYSA-N Fc1ccc(Cn2c(Cn3cnc4c(N5CCOCC5)ncnc43)nc3ccccc32)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SXJJLAXQFUBRJK-UHFFFAOYSA-N Clc1ccc(Cn2c(Cn3cnc4c(N5CCOCC5)ncnc43)nc3ccccc32)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OXCZAXJFRBPQRP-UHFFFAOYSA-N c1nc(N2CCCCC2)c2nc[nH]c2n1 chembl_34 3.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +WRDGZYYEXQXMLY-UHFFFAOYSA-N CCCCCCn1c(Cn2cnc3c(N4CCCCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IQSRNEOAVVBNGN-UHFFFAOYSA-N c1nc2nc[nH]c(N3CCCC3)c-2n1 chembl_34 3.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +GICBNOHUVPHSNX-UHFFFAOYSA-N CCCCCCn1c(Cn2cnc3c(N4CCCC4)ncnc32)nc2ccccc21 chembl_34 4.0 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +TVKDSSAIRSFXIV-UHFFFAOYSA-N COc1ccc(N2CCN(CC#CCOC(=O)c3sc4ncnc(N5CCOCC5)c4c3C)CC2)cc1 chembl_34 7.0 7.0 gram-positive +KDDQALJZVCXLST-UHFFFAOYSA-N COc1cccc(N2CCN(CC#CCOC(=O)c3sc4ncnc(N5CCOCC5)c4c3C)CC2)c1 chembl_34 8.0 7.0 gram-positive +LMVMZPAESJKIMN-UHFFFAOYSA-N Cc1ccc(C#N)c(N2CCN(CC#CCOC(=O)c3sc4ncnc(N5CCOCC5)c4c3C)CC2)c1 chembl_34 7.5 7.0 gram-positive +POGXPLFLCAAWNL-UHFFFAOYSA-N Cc1c(C(=O)OCC#CCN2CCN(c3cc(C4CC4)ccc3C#N)CC2)sc2ncnc(N3CCOCC3)c12 chembl_34 7.0 7.0 gram-positive +POAYKQILZBSNMU-UHFFFAOYSA-N Cc1c(C(=O)OCC#CCN2CCN(c3ccc(Br)cc3C#N)CC2)sc2ncnc(N3CCOCC3)c12 chembl_34 6.5 7.5 gram-negative +NTPDJJIRLZXMNC-UHFFFAOYSA-N COc1ccc(N2CCN(CC#CCOC(=O)c3sc4ncnc(N5CCCCC5)c4c3C)CC2)cc1 chembl_34 7.5 6.5 gram-positive +ZRYJWFGMXUAUMQ-UHFFFAOYSA-N COc1cccc(N2CCN(CC#CCOC(=O)c3sc4ncnc(N5CCCCC5)c4c3C)CC2)c1 chembl_34 7.0 7.0 gram-positive +VOIBRGKPHXCLGG-UHFFFAOYSA-N Cc1ccc(C#N)c(N2CCN(CC#CCOC(=O)c3sc4ncnc(N5CCCCC5)c4c3C)CC2)c1 chembl_34 7.5 7.5 gram-positive +ZWFMMOGQJGKSNG-UHFFFAOYSA-N Cc1c(C(=O)OCC#CCN2CCN(c3cc(C4CC4)ccc3C#N)CC2)sc2ncnc(N3CCCCC3)c12 chembl_34 7.0 6.5 gram-positive +OGULMHPPPDOCIR-UHFFFAOYSA-N Cc1c(C(=O)OCC#CCN2CCN(c3ccc(Br)cc3C#N)CC2)sc2ncnc(N3CCCCC3)c12 chembl_34 8.0 8.0 gram-positive +LLWSXQGWIOTHPS-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccccc3)o2)sc2ncnc(N3CCOCC3)c12 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +PBLHICNLYBXZNL-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3sc4ncnc(N5CCOCC5)c4c3C)o2)cc1 chembl_34 7.0 7.5 [] [] ['Alkaloids'] gram-negative +GNACJMNTAWAKHZ-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3sc4ncnc(N5CCOCC5)c4c3C)o2)cc1 chembl_34 8.0 7.5 [] [] ['Alkaloids'] gram-positive +QAPVCUOGIDDCAY-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)sc2ncnc(N3CCOCC3)c12 chembl_34 7.0 7.5 gram-negative +ZYFGUHGNNKZAQU-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccc(Cl)cc3)o2)sc2ncnc(N3CCOCC3)c12 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +QAGZKXQSPWWLRI-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccccc3)o2)sc2ncnc(N3CCCCC3)c12 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +BCZYAKRYLYANEB-UHFFFAOYSA-N Cc1ccc(-c2nnc(-c3sc4ncnc(N5CCCCC5)c4c3C)o2)cc1 chembl_34 7.5 8.0 [] [] ['Alkaloids'] gram-negative +FNCJQGZDDWKSJR-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3sc4ncnc(N5CCCCC5)c4c3C)o2)cc1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +MCTWZMNRRVZKGO-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)sc2ncnc(N3CCCCC3)c12 chembl_34 7.0 7.0 gram-positive +MYMHFUQZTKRLKT-UHFFFAOYSA-N Cc1c(-c2nnc(-c3ccc(Cl)cc3)o2)sc2ncnc(N3CCCCC3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +QEDGXFXVXRXPRR-UHFFFAOYSA-N O=C(NCCO)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GTADZFASWCYOEM-UHFFFAOYSA-N CCCNC(=O)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AFVMXKVEOVUPOV-UHFFFAOYSA-N CCNC(=O)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VELQRXAUCFWTRC-UHFFFAOYSA-N O=C(c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1)N1CCCC1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VSNYXKCYZHXVTQ-UHFFFAOYSA-N CN1CCN(C(=O)c2nc(-c3ccccc3)c3c(C(F)(F)F)cc(-c4ccccc4)nc3n2)CC1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UTUWOAOESDLKIH-UHFFFAOYSA-N O=C(c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1)N1CCN(CCO)CC1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RSLMGZAOFNGTHJ-UHFFFAOYSA-N O=C(NCc1ccco1)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BCOMGEGWDDCQJV-UHFFFAOYSA-N O=C(NCc1ccccc1)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XIVIIWYFOVHGQO-UHFFFAOYSA-N COc1ccc(-c2nc(C(=O)NC3CCCCC3)nc3nc(-c4ccccc4)cc(C(F)(F)F)c23)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BIEHBZJZAXSVTH-UHFFFAOYSA-N COc1ccc(-c2nc(C(=O)N3CCCC3)nc3nc(-c4ccccc4)cc(C(F)(F)F)c23)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZBNQVVILJFRLEC-UHFFFAOYSA-N COc1ccc(-c2nc(C(=O)N3CCN(C)CC3)nc3nc(-c4ccccc4)cc(C(F)(F)F)c23)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +YCRXPTVAVDKTKZ-CXMQCXHYSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(Br)cc1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QPGHLZWDRAAWTM-CXMQCXHYSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1cccc(Br)c1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ITPHQFNSDDILFL-YPTSGBSCSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccccc1Br chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LNXOESHHVBIQBG-TXRQRBSUSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(Cl)cc1Cl chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NKHPGLQGGOXCLL-XFJJAURPSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1c(Cl)cccc1Cl chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RIVRLKIVVLMQKE-CXMQCXHYSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(Cl)cc1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HHHXFYQCWMUMGF-CXMQCXHYSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1cccc(Cl)c1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ORVJQCLCNVOCLU-YPTSGBSCSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccccc1Cl chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RUXUVBIWAZWODO-CXMQCXHYSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(F)cc1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WUHGSWCAWHSLPH-YPTSGBSCSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccccc1F chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SBJYXTAQGLIFFY-NNPCAJEUSA-N Cc1ccc(S(=O)(=O)NCCO/N=C2\C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)c3cc(Br)c(C(C)C)cc32)cc1 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YKPMSCQSADZPBK-AFYHBPQFSA-N Cc1ccc(C)c(S(=O)(=O)NCCO/N=C2\C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)c3cc(Br)c(C(C)C)cc32)c1 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DTFLGAIPYCTZCQ-FNQRMEDFSA-N Cc1ccccc1S(=O)(=O)NCCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2cc(Br)c(C(C)C)cc21 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OUVRDQYQBWKHIG-NAVSMIRFSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccccc1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SNOHQZGATSEJIT-OBDQHKETSA-N Cc1noc(C)c1S(=O)(=O)NCCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2cc(Br)c(C(C)C)cc21 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MKUUKSYCQNRFBE-NHQDEFCOSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(Br)s1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +URIGWTSWCNRENK-NHQDEFCOSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(Cl)s1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OECCDUVDESFGIJ-LREPEXHGSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1cccc2cccnc12 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VEBIJHOJJRCFKJ-HPRLWZNESA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc2ccccc2c1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QUBHZRORRXLTEJ-LSTSNSGQSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZYDXJXNZGRTKBV-XUNSIDIHSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UFMPZFWWCMEBHT-XUNSIDIHSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1cccc(C(F)(F)F)c1 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PGBSHZIJQDQMNB-TYGDHLDMSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(Cl)nc1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FZQZKGXFKJSFBC-KYZCYUQISA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1cccnc1 chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +LQVYKRSGMJGSJE-LSTSNSGQSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YLHCTHFUZSOXAT-ULAJLEKYSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MLBIJYVLBJMJKN-NNPCAJEUSA-N COc1ccc(S(=O)(=O)NCCO/N=C2\C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)c3cc(Br)c(C(C)C)cc32)cc1 chembl_34 6.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SFLROSIIPUGRJC-PMWMQWTLSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 chembl_34 6.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ODPQISSNHNJRRC-YVYUNFTOSA-N CC(C)c1cc2c(cc1Br)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1C/C2=N\OCCNS(=O)(=O)C1CC1 chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XEGKZUTYWSSPHZ-YVYUNFTOSA-N CCCS(=O)(=O)NCCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2cc(Br)c(C(C)C)cc21 chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NERKBXOHMXBRLE-PFTKCAJMSA-N CCS(=O)(=O)NCCO/N=C1\C[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)c2cc(Br)c(C(C)C)cc21 chembl_34 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RLQYRXCUPVKSAW-UHFFFAOYSA-M COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.[Cl-] chembl_34 4.0 gram-positive +OFSCPSNVWIBUOP-UHFFFAOYSA-M CCCC(=O)c1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 4.0 gram-positive +DUIKVTACTJROMG-UHFFFAOYSA-M CCCCC(=O)c1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 4.0 gram-positive +JSMIDJUIKMGQQH-UHFFFAOYSA-M CCCCCC(=O)c1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 4.0 4.0 gram-positive +PLIDZNNXUQPFNM-UHFFFAOYSA-M CCOC(=O)Cc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 4.0 gram-positive +IOYUHEDGSIXHDQ-UHFFFAOYSA-M CCOC(=O)CCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 4.0 gram-positive +DIXIXLOPQSYIJY-UHFFFAOYSA-M CCOC(=O)CCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 4.0 gram-positive +KBYGIQCQWINUNI-UHFFFAOYSA-M CCOC(=O)CCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 4.0 gram-positive +IFNXXQZUUUDQTJ-UHFFFAOYSA-M CCOC(=O)CCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 5.0 4.0 gram-positive +UQKXXPJZHSSAGO-UHFFFAOYSA-M CCOC(=O)CCCCCCCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[Cl-] chembl_34 5.0 4.0 4.0 gram-positive +POWPWEGYEZSCQH-UHFFFAOYSA-N CCCCCCNCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +GLGZORYFDZDFRM-UHFFFAOYSA-N CCCCCCCNCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SYXSHBPEWXHYSB-UHFFFAOYSA-N CCCCCCCCNCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 chembl_34 5.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RQCIJPBHJODSEX-UHFFFAOYSA-N CCCCCCCCCNCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 chembl_34 5.0 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +BIMVZOFOEKGJNN-AWEZNQCLSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc2ccccc2s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +GMWFAYWZTVCCSW-HNNXBMFYSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc2ccccc2s1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NRVWNJNUPZZXPW-AWEZNQCLSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc2ccccc2o1 chembl_34 5.0 [] [] [] fungi +BHNDMGQPAMXRPP-HNNXBMFYSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc2ccccc2o1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VHYLFPSHGSOCMG-KRWDZBQOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cnc2ccccc2c1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MMSDNBWQDWCSEY-SFHVURJKSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cnc2ccccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FBPVFKHEKMUPEL-INIZCTEOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cnc2ccccc2n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GMYTYAODSNXXFI-KRWDZBQOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cnc2ccccc2n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OEAJRXMHKFJQDF-INIZCTEOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc2ccc(F)cc2[nH]1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +QZEJDSXQHUAXSO-HNNXBMFYSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc2ccccc2n1C chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HGAMJUVHAJCPTG-INIZCTEOSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc2ccccc2n1C chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +AYNKQDPXBTZWJD-AWEZNQCLSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccccc2[nH]1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KVEIRZCTJFXTBL-ZDUSSCGKSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc2c(c1)OCO2 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KGYGJNFQFYUKKQ-AWEZNQCLSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc2c(c1)OCO2 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AMADUKFLVMDHPY-AWEZNQCLSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc2ncoc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NKSHHHQKSJAVMJ-HNNXBMFYSA-N Cc1nc2ccc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OC(C)C)cc2o1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +UEQCHRROQFYUQX-SFHVURJKSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1CCCc1ccccc1-2 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JVXKZQAWRUJEGY-KRWDZBQOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1CCc1ccccc1-2 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DCCTWPDJLRZWLP-SFHVURJKSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1CCc1ccccc1-2 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RURJTHFCGUHOQW-KRWDZBQOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1ccc1ccccc12 chembl_34 7.0 [] [] [] fungi +JBAZSNCJNNLGKN-SFHVURJKSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1ccc1ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] fungi +OSEJNUKJWXXJCL-KRWDZBQOSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1CCc1ccc(Br)cc1-2 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SRNULNUOWLZOPS-SFHVURJKSA-N COc1ccc2c(c1)-c1onc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OC(C)C)c1CC2 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FKTSTRMDUHZIGA-IBGZPJMESA-N COc1ccc2c(c1)-c1onc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OCC(C)C)c1CC2 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZLINQQZQOJXDID-SFHVURJKSA-N COc1ccc2c(c1)CCc1c(C(=O)N[C@@H](Cn3ccnc3)C(=O)OC(C)C)noc1-2 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IXMDOEFZSIJGMO-IBGZPJMESA-N COc1ccc2c(c1)CCc1c(C(=O)N[C@@H](Cn3ccnc3)C(=O)OCC(C)C)noc1-2 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WMNKVDSSYPIFBR-FEHRVWHQSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +NIYHGMQLZAKUHX-XZMJRDFISA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XSXONJWDSRZBAF-WBANQOEISA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GIWUNNJISQFQLW-QBNMFFNISA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NSFHKEHMHBXTJK-QBNMFFNISA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NUDDJAUGGKLCBR-YGFACIEFSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(c4)NC(=O)CO5)CO3)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BZFHSEUZEBKXGQ-LBZQVFOQSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccccn4)CO3)c2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PMWFWVQXXPHBLZ-UILWBTOOSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc(Cl)cc4)CO3)c2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +QJGIREKLKPXRGX-UILWBTOOSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4cccc(Cl)c4)CO3)c2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PASQEEPQQKAMPY-LBZQVFOQSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc(Cl)cn4)CO3)c2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GGBBBGOHXWJLMT-QBNMFFNISA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZITYEYMRKJUEDT-UHFFFAOYSA-N O=C1OCc2c1c(O)cc1c(=O)c3cc4c(=O)c(O)cc(=O)c4c(O)c3c(=O)c21 chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DORXUMMEARXNJN-UHFFFAOYSA-N Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc([N+](=O)[O-])cc5)s4)CC3)cc21 chembl_34 6.0 6.0 gram-positive +SIZJCSXJGWUWFD-RWSFTLGLSA-N C[C@H]1COc2c(N3C[C@H]4CCCN[C@H]4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +JQFCHYMRLKFQOU-UHFFFAOYSA-N Cc1c(N2CCC(=CO)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +PHASHNZCTAEWMH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(OCCOCCOCCOCCOCCOc3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ASPXWDAXGMBBOJ-UHFFFAOYSA-N CC1COc2c(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 6.0 acid-fast +HLQICNUAYIICSN-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1C(C)c1ccccc1 chembl_34 4.0 [] [] [] gram-positive +PISRWZIRUPSPLN-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1Cc1ccc(-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NYBHFXSQXDWEIP-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1Cc1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SJRIPJBKUNJASD-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1Cc1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] [] gram-positive +NRDXSNYFWGEXLZ-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1Cc1ccc(OC)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +URPFBWOLCJIUJR-UHFFFAOYSA-N CCCCCCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)C1CC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QVSUQKNFVSUZPH-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1Cc1ccccc1 chembl_34 5.0 [] [] [] gram-positive +MEWUBBVLLZWOLW-UHFFFAOYSA-N CCC1NC(=O)C(O)=C1c1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QSKWLHNKSDXUPL-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ONAKNXMDCPHBOD-UHFFFAOYSA-N CC1CCN2C(=O)C(O)=C(c3ccc(C(F)(F)F)cc3)C2C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +OZPKAQUPGVNZFJ-UHFFFAOYSA-N O=C1C(O)=C(c2ccc(C(F)(F)F)cc2)C2CCCCCN12 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +YCISNBQZLSSOBK-UHFFFAOYSA-N O=C1C(O)=C(c2ccc(Br)cc2)C2CCCCN12 chembl_34 4.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +WAUHNXMYTREDER-UHFFFAOYSA-N O=C1C(O)=C(c2ccc(C(F)(F)F)cc2)C2CCCCN12 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +ZJISVWJMLOZTBJ-UHFFFAOYSA-N O=C1C(O)=C(c2cccs2)C2CCCCN12 chembl_34 5.0 [] [] [] gram-positive +JDHZEJUTOYRQSC-UHFFFAOYSA-N Cc1ccc(C2=C(O)C(=O)N3CCCC23)cc1 chembl_34 4.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +HJEXEROZXAAQQL-UHFFFAOYSA-N O=C1C(O)=C(c2ccc(Br)cc2)C2CCCN12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AJMLGNUBATUBAF-UHFFFAOYSA-N O=C1C(O)=C(c2ccc(C(F)(F)F)cc2)C2CCCN12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KFPFLSSRTQAZQF-UHFFFAOYSA-N O=C1C(O)=C(c2ccc(O)cc2)C2CCCN12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +APSZCQZJXWEGJS-UHFFFAOYSA-N O=C1C(O)=C(c2ccccc2)C2CCCN12 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +CHGPSNOYTYEEAF-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1CC(C)C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YFLTVCVLWGECHI-UHFFFAOYSA-N C=CCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)C1CC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MKWBZPIYFLKOBB-UHFFFAOYSA-N C#CCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)C1CC chembl_34 4.0 [] [] [] gram-positive +FZIAYPBDSJTGFF-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1C1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YZFCPVPUUIQAGG-UHFFFAOYSA-N CCC1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1c1ccccc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ICCHEGZTQNSWKO-UHFFFAOYSA-N CCCCCCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)C1c1ccccc1 chembl_34 4.0 [] [] [] gram-positive +GGRXPUGIWKNZRQ-UHFFFAOYSA-N CCCCCCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)C1CCc1ccccc1 chembl_34 4.0 [] [] [] gram-positive +QBHZXEKWVSYHIB-UHFFFAOYSA-N CCCCCCN1C(=O)C(O)=C(c2ccc(C(F)(F)F)cc2)C1CCCC chembl_34 4.0 [] [] [] gram-positive +HVZLTDZCHFGUJC-GZTJUZNOSA-N CC(=O)/C(C)=N/OCc1cc(=O)oc2cc(C)cc(C)c12 chembl_34 7.0 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MOWRRJFEHPTRDJ-MHWRWJLKSA-N CC(=O)/C(C)=N/OCc1cc(=O)oc2cc(C)ccc12 chembl_34 6.0 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RGIIFORQKHTQFK-GZTJUZNOSA-N CC(=O)/C(C)=N/OCc1cc(=O)oc2c(C)c(C)ccc12 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +DBOXDJYVFQGWTI-YBFXNURJSA-N CC(=O)/C(C)=N/OCc1cc(=O)oc2ccc3ccccc3c12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +SJLFMYQXFQHPGH-CXUHLZMHSA-N COc1ccc2oc(=O)cc(CO/N=C(\C)C(C)=O)c2c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ODLCEMWXQDAMMA-MHWRWJLKSA-N CC(=O)/C(C)=N/OCc1cc(=O)oc2ccc(C)cc12 chembl_34 6.0 ['Pyranocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IAOXYPJVKKXDKW-UHFFFAOYSA-N O=c1cc(CSC2=NCCS2)c2cc(Cl)ccc2o1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ITPNYDOWIXDDJO-YDGXWANSSA-N Cl.N[C@@H](Cc1ccccc1)CN(CCc1ccccc1)C(=O)/C=C/c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CBLPPDSVSSDRIG-NYGSVKKUSA-N Cl.N[C@@H](Cc1ccccc1)CN(CCc1c[nH]c2ccccc12)C(=O)/C=C/c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +STQBLTAJKVPWBV-UHFFFAOYSA-N CN(CC1CCCCC1)C1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 chembl_34 8.0 acid-fast +ZPYOZAAHSGKNFN-UHFFFAOYSA-N CN1CCC2(CC1)CCN(C(=N)c1ccc3cc(-c4ccc(-c5cc6ccc(C(=N)N7CCC8(CCN(C)CC8)C7)cc6[nH]5)cc4)[nH]c3c1)C2 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OORPFWGWTVCPKC-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N6CCC(N7CCCC7)CC6)cc5[nH]4)cc3)[nH]c2c1)N1CCC(N2CCCC2)CC1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JARRTFANVWLUDB-UHFFFAOYSA-N CN1CCN(C(=N)c2ccc3cc(-c4ccc(-c5cc6ccc(C(=N)N7CCN(C)CC7)cc6[nH]5)cc4)[nH]c3c2)CC1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQCKXPSSQDSSIV-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N6CCOCC6)cc5[nH]4)cc3)[nH]c2c1)N1CCOCC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ISFJZPSIACYPOK-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N6CC=CCC6)cc5[nH]4)cc3)[nH]c2c1)N1CC=CCC1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DEWYOQUSPWLRRY-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N6CC=CC6)cc5[nH]4)cc3)[nH]c2c1)N1CC=CC1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RPLGXGJTKHOYTF-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N6CCCC6)cc5[nH]4)cc3)[nH]c2c1)N1CCCC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WREOYDNGZUHAPS-UHFFFAOYSA-N N=C(c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N6CCC6)cc5[nH]4)cc3)[nH]c2c1)N1CCC1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WATQZASQGVKGDJ-UHFFFAOYSA-N CCN(C)C(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N(C)CC)cc5[nH]4)cc3)[nH]c2c1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UDFVCYHYHWQNOT-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N(C)C)cc5[nH]4)cc3)[nH]c2c1 chembl_34 7.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WCZAFCADRYWLRC-UHFFFAOYSA-N CN(C)CCCNC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RNZNNFWESBLSTE-UHFFFAOYSA-N CN(C)CCNC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NCCN(C)C)cc5[nH]4)cc3)[nH]c2c1 chembl_34 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BXBPFURGHPQYED-UHFFFAOYSA-N COCCNC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NCCOC)cc5[nH]4)cc3)[nH]c2c1 chembl_34 7.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SHHPPWPGLRBGCG-UHFFFAOYSA-N CCC(CC)NC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NC(CC)CC)cc5[nH]4)cc3)[nH]c2c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CKMZLMZNZDRTCG-UHFFFAOYSA-N CCC(C)NC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NC(C)CC)cc5[nH]4)cc3)[nH]c2c1 chembl_34 6.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZJFBURGLVZMNJE-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NC(C)C)cc5[nH]4)cc3)[nH]c2c1 chembl_34 7.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NMTBROHQQHROQK-UHFFFAOYSA-N CCNC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NCC)cc5[nH]4)cc3)[nH]c2c1 chembl_34 6.0 4.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HZJBKAOLJMRPRP-UHFFFAOYSA-N CNC(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)NC)cc5[nH]4)cc3)[nH]c2c1 chembl_34 7.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MKLWOAKPWDSZHI-UHFFFAOYSA-N COCCNC(=N)c1ccc2cc(-c3cncc(-c4cc5ccc(C(=N)NCCOC)cc5[nH]4)c3)[nH]c2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RWORVMBNGALLRU-UHFFFAOYSA-N CCC(C)NC(=N)c1ccc2cc(-c3cncc(-c4cc5ccc(C(=N)NC(C)CC)cc5[nH]4)c3)[nH]c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JVNXZEMDDKDXDJ-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2cc(-c3cncc(-c4cc5ccc(C(=N)NC(C)C)cc5[nH]4)c3)[nH]c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JAFFXYYBQSMRBS-UHFFFAOYSA-N CNC(=N)c1ccc2cc(-c3cncc(-c4cc5ccc(C(=N)NC)cc5[nH]4)c3)[nH]c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ASQXYFLECCUIBL-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc4ccc(-c5cc6ccc(C(=N)N(C)C)cc6[nH]5)cc4c3)[nH]c2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CFUFRAQOAKQTJS-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3cccc(-c4cc5ccc(C(=N)N(C)C)cc5[nH]4)c3)[nH]c2c1 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LAPSPXHKFIFIJY-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3cncc(-c4cc5ccc(C(=N)N(C)C)cc5[nH]4)c3)[nH]c2c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DPVQFIVPWJHUNW-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc4cc(-c5cc6ccc(C(=N)N(C)C)cc6[nH]5)ccc4c3)[nH]c2c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IOGWZCWZPDSVKX-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N(C)C)cc5[nH]4)nc3)[nH]c2c1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HCQPURKGHXXNAA-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3cnc(-c4cc5ccc(C(=N)N(C)C)cc5[nH]4)cn3)[nH]c2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XFBPAGNVMWJVKY-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3cnc(-c4cc5ccc(C(=N)N(C)C)cc5[nH]4)s3)[nH]c2c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DZNIJFTYKRLOJW-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)c2ccccn2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MFVOQTPIJKGOKB-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)c2cccnc2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AHKGYGQVIPVUSW-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)N2CCOCC2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YOGAPRSDEHGSBU-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)N(C)C)n1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SYTOAGNXFJIPIE-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NCCN)n1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +AEBSCQSJNATSIB-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)N2CCN(C)CC2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NICWWTTYPUNHPT-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)N2CCCC2)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YIOUXOPFPAJYRL-UHFFFAOYSA-N CNC(=N)Nc1nccc(-c2sc(-c3ccc(C(C)(C)C)cc3)nc2C)n1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PZFICURRPHILMM-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)N)n1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TYCRVWOTZVWPIN-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NN)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HKTNYTUUDGHJJL-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(N2CC(O)C2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LXDKMQMYOSWIFV-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(N2CCOCC2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KYSJOUQIFMDCOT-UHFFFAOYSA-N CNc1nccc(-c2sc(-c3ccc(C(C)(C)C)cc3)nc2C)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +NKWNSWXLTSWXFY-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(N)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MOSRHJAYBXETJQ-CAXRXNNBSA-N C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C/C1=N\NC(=O)c1ccncc1)C2 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +XTBFTBWACHIIEB-CAXRXNNBSA-N C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C/C1=N\NC(=O)c1cccnc1)C2 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +SAPAKUCYXNVLJP-CAXRXNNBSA-N C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C/C1=N\NC(=O)c1ccccn1)C2 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +VXMRFFVJZYHXJS-UPEFADBOSA-N COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=O)c1ccncc1 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +QCJQKUBLGLHJTP-UPEFADBOSA-N COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=O)c1cccnc1 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +FOPSBJMQKFKROR-UPEFADBOSA-N COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\NC(=O)c1ccccn1 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +GGBNSGHXLUBETM-SCKPVXMVSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZCCBWHBJAJGEIO-BXOZHTATSA-N CCCCCCCCC(CCCCCC)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BITFCEVKDFKJKI-YEKXTBCVSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccccc2)[C@@H](C)O)CCNC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YPZSQBBHLDBSEP-ZDJPNWRVSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccccc2)[C@@H](C)O)CCNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AMFFKHVWMOVISC-KNXMORJRSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccccc2)[C@@H](C)O)CCNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZHQVIRHVKAILFC-ZDJPNWRVSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WGBZVRMEXKDSOK-RSZXHMDVSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YPKSCBQWGQLFFW-JCULDVHWSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2cccc(-c3ccccc3)c2)[C@@H](C)O)CCNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GONXAONKCVWMQJ-ZDJPNWRVSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](C)O)CCNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OPJSIBIKTBQNCL-RSZXHMDVSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](C)O)CCNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YIUJIQYVANAFJY-JCULDVHWSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](C)O)CCNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZZPHOCQQMPMZTD-AWFDXUIASA-N CCCCCCCC(=O)N[C@@H](CCN(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FFHILMUHZWIDGT-AWFDXUIASA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN(C)C)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QTSBCXGSFMRNII-AWFDXUIASA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN(C)C)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MWQRRVBJUFVGHI-AWFDXUIASA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FARZQRMFQHGXHH-AWFDXUIASA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YQSIAZNAZOFJPJ-UHFFFAOYSA-N CCCc1c(O)cc2oc3cccn3c(=O)c2c1O chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AORQLUDOBCRBHX-UHFFFAOYSA-N CCCc1c(O)cc2oc3cc(Cl)cn3c(=O)c2c1O chembl_34 7.0 [] [] [] gram-positive +KWHCTDKGNIBPAH-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(C(=O)C1CCCCC1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +NRGFFXFAVYNRBB-UHFFFAOYSA-N CC(C)(C)C(=O)N1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1 chembl_34 6.0 acid-fast +ZWZMBAQEWSAMMR-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +QOKBOZHVNKNXMY-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +VGOMYBDHMUZGCN-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CN(C(=O)c1ccccc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +RIITUVSJDZYEKL-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CN(C(=O)C1CCCCC1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +IIZLVMINTQMZOR-UHFFFAOYSA-N CC(C)(C)C(=O)N1Cc2ccc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2C1 chembl_34 6.0 acid-fast +MATOUUUTVNKKFQ-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(Cc1cccc(F)c1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +XKEFKNXRJUQDRJ-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(Cc1ccc(Cl)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +SAJAXJFZPIMMLF-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +YJSFKINRNWRIRP-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +CGUJINVTBFQSAP-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CN(Cc1ccc(F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +SMKMVHZWERCLIS-UHFFFAOYSA-N COc1ccc(CN2Cc3ccc(CNC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3C2)cc1 chembl_34 7.0 acid-fast +XQOYEOANLXOYBI-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(c1ccc(C(F)(F)F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +OCBBYFYEBLISSQ-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(c1ccc(F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +XUMZEFHLXPKSFY-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CN(c1ccc(F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +DDHQHDXLFMGAFT-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +KWVLHRDLACQSHG-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(Cc1ccc(OC(F)(F)F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +CXNQFHURDBYZTO-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(Cc1ccc(Br)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +JLJOXOPMDKOIFW-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +DUBNFGRIJRJCKQ-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(c1ccc(OC(F)(F)F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +FVSKOIFQZUMTHN-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CN(c1ccc(C(F)(F)F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +BNQDEHVOHSUMOW-UHFFFAOYSA-N O=C(CN1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1)NCc1ccccc1 chembl_34 5.0 acid-fast +VEBHPOYWTFWLIM-UHFFFAOYSA-N CCN(CC)C(=O)CN1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1 chembl_34 5.0 acid-fast +SJTBWLCDETVCSF-UHFFFAOYSA-N O=C(CN1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1)OCc1ccccc1 chembl_34 5.0 acid-fast +QMNSYYXKSIUIFV-UHFFFAOYSA-N CC(C)(C)OC(=O)CN1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1 chembl_34 5.0 acid-fast +QKUBGKRAGUTKMV-UHFFFAOYSA-N CCOC(=O)CN1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1 chembl_34 7.0 acid-fast +OTODSMFIEFSZII-UHFFFAOYSA-N CC(=O)CCN1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1 chembl_34 5.0 acid-fast +RISKBPRPRSFQEL-UHFFFAOYSA-N CC(=O)CN1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1 chembl_34 6.0 acid-fast +DPUCEFTUNYSOSS-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(CC1CCCCC1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +CVEAEOKSNVSXBL-UHFFFAOYSA-N CN1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1 chembl_34 5.0 acid-fast +CSYZQYYGHLLHBT-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(C(=O)c1ccc(F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +WVLQQLGLGVJLLD-UHFFFAOYSA-N COc1ccc(C(=O)N2CCc3cc(CNC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)ccc3C2)cc1 chembl_34 6.0 acid-fast +DHEUCUNODLNNQR-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(C(=O)c1ccccc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +SDSHCGUZVRKPIG-UHFFFAOYSA-N CCC(C)C(=O)N1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1 chembl_34 6.0 acid-fast +PRNTVYPNCWWIEL-UHFFFAOYSA-N CC(C)CC(=O)N1CCc2cc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc2C1 chembl_34 7.0 acid-fast +CVFRBUZKGLFHAV-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)CCN(C(=O)CC1CCCCC1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +LFXQJGXFFMMSCD-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Br)cc3)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +SUWFPEZITOEUQR-IPBVOBEMSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3Cl)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +QEWMZDUKJDLAQH-PNQUVVCRSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(C(F)(F)F)cc3)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +FETAFRLLXZXYCT-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Br)cc3)c(-c3ccc(F)cc3F)n2)cc1 chembl_34 5.0 6.0 [] [] [] gram-negative +TWFYOLDKHQKSCA-IPBVOBEMSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3Cl)c(-c3ccc(F)cc3F)n2)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +ADNDOVPYDVEIIC-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 5.0 6.0 [] [] [] gram-negative +VAXHWIHXKIPNRD-IPBVOBEMSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3cc(F)ccc3F)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +AQVBDLJEOUZANE-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(F)cc3)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +IQLGHNZLARMWNN-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3cccc(F)c3)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +UUHAWRQSWYCALO-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3F)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +JIXROJKYLGSGTF-LGJNPRDNSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +RXESTGQXLDYIKG-IPBVOBEMSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3cc(F)ccc3F)c(-c3ccc(F)cc3F)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +HDYVUMZUWCJPKC-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(F)cc3)c(-c3ccc(F)cc3F)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +RXERGSIGGJWJQK-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3cccc(F)c3)c(-c3ccc(F)cc3F)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +MVLUBVHJPZOZLV-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3F)c(-c3ccc(F)cc3F)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +NIPISOWJKCIIHK-LGJNPRDNSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccccc3)c(-c3ccc(F)cc3F)n2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +ZUGRLNIFEHJKOS-OOEWDAAOSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3c(F)c(F)cc(F)c3F)c(-c3ccc(F)c(F)c3)n2)cc1 chembl_34 5.0 [] [] [] gram-positive +QEESVFWVTXIORT-GWXMJYEKSA-N COc1c(N2C[C@@H]3CCOC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QEESVFWVTXIORT-ODQMZNOBSA-N COc1c(N2C[C@H]3CCOC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CAIDONUSMPDGKG-HTQZYQBOSA-N N[C@@]12CCCC[C@@H]1CNC2 chembl_34 7.0 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +TUYIHOJSSJJFMO-RNFRBKRXSA-N N[C@@]12CCC[C@@H]1CNC2 chembl_34 7.0 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +CAIDONUSMPDGKG-JGVFFNPUSA-N N[C@@]12CCCC[C@H]1CNC2 chembl_34 7.5 8.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +CPZHLUHFQHEQPM-OBHSWUIPSA-N CCCCCCCCS(=O)(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 4.0 4.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] fungi +KAEWDMUJDZCVSH-UHFFFAOYSA-L O=C1c2ccccc2C(=O)c2c1nnn2CCCCCCCCCCP(=O)([O-])[O-].[K+].[K+] chembl_34 4.0 4.0 fungi +MLJWMCBOLHSJQC-UHFFFAOYSA-L O=C1c2ccccc2C(=O)c2c1nnn2CCCCCCCCP(=O)([O-])[O-].[K+].[K+] chembl_34 4.0 5.0 fungi +PVACWTFIKHNEEY-UHFFFAOYSA-L O=C1c2ccccc2C(=O)c2c1nnn2CCCCCCP(=O)([O-])[O-].[K+].[K+] chembl_34 4.0 4.0 fungi +PJCMGAYRLGHCTL-UHFFFAOYSA-L O=C1c2ccccc2C(=O)c2c1nnn2CCCP(=O)([O-])[O-].[K+].[K+] chembl_34 4.0 4.0 fungi +NRVFADIYWMGQJZ-UHFFFAOYSA-L O=C1c2ccccc2C(=O)c2c1nnn2CCP(=O)([O-])[O-].[K+].[K+] chembl_34 4.0 4.0 fungi +SAHYQXDVMFEBRT-UHFFFAOYSA-N CCOP(=O)(CCCCCCCCCCn1nnc2c1C(=O)c1ccccc1C2=O)OCC chembl_34 4.5 6.0 [] [] [] fungi +GXOXFLNVSWYFLZ-UHFFFAOYSA-N CCOP(=O)(CCCCCCCCn1nnc2c1C(=O)c1ccccc1C2=O)OCC chembl_34 4.0 6.0 [] [] [] fungi +OIQRWDZDJMQYGC-UHFFFAOYSA-N CCOP(=O)(CCCCCCn1nnc2c1C(=O)c1ccccc1C2=O)OCC chembl_34 4.0 4.0 [] [] [] fungi +ZYGIEJRNQMSZFK-UHFFFAOYSA-N CCOP(=O)(CCCCn1nnc2c1C(=O)c1ccccc1C2=O)OCC chembl_34 4.0 4.0 [] [] [] fungi +APKFRVQUZAHGKH-UHFFFAOYSA-N CCOP(=O)(CCCn1nnc2c1C(=O)c1ccccc1C2=O)OCC chembl_34 4.0 4.5 [] [] [] fungi +HLYBNWSTKLCSNV-UHFFFAOYSA-N CCOP(=O)(CCn1nnc2c1C(=O)c1ccccc1C2=O)OCC chembl_34 4.0 4.5 [] [] [] fungi +CXKXQXJTAUKFRM-IQDSJBLBSA-N CO[C@@]1(NC(=O)CCCC(=O)C2=C(O)[C@@H](CCC(=O)O)NC2=O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +NKRILJSZGBDIHZ-HNTQGVHDSA-N CO[C@@]1(NC(=O)CCCC(=O)C2=C(O)[C@@H](CCCNC(=N)N)NC2=O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FHOUMJBKMVKUAT-PZSUSGJMSA-N CO[C@@]1(NC(=O)CCCC(=O)C2=C(O)[C@@H](CC(C)C)NC2=O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MKKYHAJZZRMBOT-PLVDWWEDSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCNC(=O)C3=C(O)C(CC(C)C)NC3=O)[C@H]2SC1 chembl_34 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RSOPFBDNDBFHOS-VBFPTCRPSA-N C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCNC(=O)C3=C(O)C(CC(C)C)NC3=O)[C@H]2SC1 chembl_34 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +LXSVPZHRZYRKMO-ZXCLCUHBSA-N CC(C)CC1NC(=O)C(C(=O)NCCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)c2ccccc2)=C1O chembl_34 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +QCWLTTJMYAPULV-NNSXREDJSA-N CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCNC(=O)C3=C(O)C(CC(C)C)NC3=O)[C@H]2SC1 chembl_34 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YDKUWOLIEUTFEY-NPTINWMTSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCNC(=O)C3=C(O)C(CC(C)C)NC3=O)c3ccccc3)[C@H]2SC1 chembl_34 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +PIRVNVGJXQUSDJ-RLOMDYAQSA-N CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)C3=C(O)C(CC(C)C)NC3=O)c3ccccc3)[C@H]2SC1 chembl_34 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +NYLQSQDIUOGNBZ-PZNLUJQFSA-N CC(C)CC1NC(=O)C(C(=O)NCCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)=C1O chembl_34 6.0 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WAHDFXNOAPIVIH-BCNCDPIISA-N CC(C)CC1NC(=O)C(C(=O)NCCCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)=C1O chembl_34 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +ZTDQLVZFGPUUKH-KQHSHIILSA-N CC(C)CC1NC(=O)C(C(=O)NCCCCCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)=C1O chembl_34 5.5 4.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VTEXQWSPXJOWPG-HCFMQKAYSA-N CC(C)CC1NC(=O)C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)=C1O chembl_34 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FDBMONUDUKGKGY-UHFFFAOYSA-N COc1ccc2c(c1)c1ccnc3ccc(=O)n2c31 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XRLWMFHFUDKMOA-UHFFFAOYSA-N COc1ccc2c(c1)c1c3n2C(=O)CCC3N(Cc2ccccc2)CC1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LWGGTPHBFHKSAD-UHFFFAOYSA-N COc1ccc2c(c1)c1ccnc3c1n2CCC3 chembl_34 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FTRSCUJYEAMNJY-UHFFFAOYSA-N O=C1CCC(=O)n2c1cc1ccccc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZOOJJCQXQUPDNN-UHFFFAOYSA-N O=C1C=CC(=O)n2c1cc1ccccc12 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZLISVGXWLVEPB-UHFFFAOYSA-N O=c1ccc2nccc3c4cc(O)ccc4n1c23 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XEYJOUGXIQHOLN-UHFFFAOYSA-N O=C1CCC(O)c2cc3ccccc3n21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GOHYQBHGGLADJK-UHFFFAOYSA-N C#CCOc1ccc2c(c1)c1ccnc3ccc(=O)n2c31 chembl_34 4.5 5.0 [] [] [] gram-negative +DGGHIVXBWDPYRZ-UHFFFAOYSA-N O=C1CCC2(SCCS2)c2cc3ccccc3n21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HQCFFCYIVXJFKT-UHFFFAOYSA-N COc1ccc2[nH]c3c(C=O)nccc3c2c1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DTTKQGJTAWOITH-UHFFFAOYSA-N COc1ccc2c(c1)c1ccnc3c1n2CN(Cc1ccccc1)C3 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WRRYWYLIRTYXGI-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cocn3)nc(N3CCC(N)C3)c12 chembl_34 6.5 4.5 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BANJIAOWENUTAO-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CCC(N)C3)c12 chembl_34 6.0 5.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MTHNTCAPCUBFHE-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cocn3)nc(N3CCC(NC)C3)c12 chembl_34 6.0 5.0 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XCYFEIKQDGZMJB-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CCC(NC)C3)c12 chembl_34 6.0 5.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +SNBSDIROXMUJOA-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3ocnc3C)nc(N3CCC(NC)C3)c12 chembl_34 6.0 5.0 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WHCMJVSDTYGIRT-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CCC(N(C)C)C3)c12 chembl_34 7.0 6.0 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BFEJDIRLEANQEM-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3ocnc3C)nc(N3CCC(N(C)C)C3)c12 chembl_34 7.0 6.0 7.0 ['Carboline alkaloids', 'Purine alkaloids'] ['Tryptophan alkaloids', 'Pseudoalkaloids'] ['Alkaloids'] gram-positive +NMGQSFUMNCUNPI-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnc(C)o3)nc(N3CCC(N(C)C)C3)c12 chembl_34 7.0 6.0 9.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AQJBHKNEDXKTCW-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3ccco3)nc(N3CCC(N(C)C)C3)c12 chembl_34 7.0 6.0 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YEUCNBUYFHHCAQ-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3ccc4cc[nH]c4n3)nc(N3CCC(N(C)C)C3)c12 chembl_34 6.0 5.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RVCMAKFPKHAARX-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CCC(CN)C3)c12 chembl_34 6.0 5.0 7.5 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +BSJIREPLRUKTAO-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3ocnc3C)nc(N3CCC(CN)C3)c12 chembl_34 5.5 5.0 8.0 [] [] ['Alkaloids'] acid-fast +XHOAIHFBHWAAJR-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnc(C)o3)nc(N3CCC(CN)C3)c12 chembl_34 6.0 5.0 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QLSXNOUVDKUIKS-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cccc(C(=O)OC)n3)nc(N3CCC(CN)C3)c12 chembl_34 5.5 4.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QTDBPRMCDHLYPK-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CN)nc(N3CCC(N)C3)c12 chembl_34 5.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MHZCSUMGOOSWPG-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cccnc3)nc(N3CCC(N)C3)c12 chembl_34 5.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZVQIYGGVTXJTNN-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cccnn3)nc(N3CCC(N)C3)c12 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SZPOCVGBMNHRGZ-XWPQTBNZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)CC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] acid-fast +LDBVKDZWXIIVOD-SYDOLDNLSA-N CC[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)CC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +SRHUNMLXDJABLM-SYDOLDNLSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)CC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +RTHATRKIHAIUMY-XWPQTBNZSA-N CC[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)CC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CC[C@@H](O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +MQLJEEGVQCVYCI-JXMROGBWSA-N O=C(/C=C/c1ccc(F)cc1)c1nc2ccccc2[nH]1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VLOYJJMQBUMMMP-JXMROGBWSA-N O=C(/C=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RHDUCVPTBAENLG-SOFGYWHQSA-N O=C(/C=C/c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 chembl_34 4.0 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZOJWCPUTTBGCDW-ZHACJKMWSA-N Cc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RQYLYMFHGKRXRG-JLHYYAGUSA-N CCCCn1c(C(=O)/C=C/c2ccc(F)cc2)nc2ccccc21 chembl_34 5.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FLPLJZLLXNMJNI-NTCAYCPXSA-N CCCCCCn1c(C(=O)/C=C/c2ccc(F)cc2)nc2ccccc21 chembl_34 4.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ICPAGTCPRREWDM-DTQAZKPQSA-N CCCCCCCn1c(C(=O)/C=C/c2ccc(F)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JLMZNBDOLOTPPU-SAPNQHFASA-N CCCCCCCCn1c(C(=O)/C=C/c2ccc(F)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MORGSSUNFQOHCJ-JLHYYAGUSA-N CCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21 chembl_34 4.0 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WGNPVQIVNOITQE-NTCAYCPXSA-N CCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21 chembl_34 3.0 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LZVHBCSSDKXHSF-DTQAZKPQSA-N CCCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21 chembl_34 4.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IUWUNGNPZSPYTP-SAPNQHFASA-N CCCCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21 chembl_34 3.0 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NEXFSGBQMUHHCU-PKNBQFBNSA-N CCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2Cl)nc2ccccc21 chembl_34 3.0 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HMNQOJPQAZIJIV-ACCUITESSA-N CCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2Cl)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PKFJPTHHKGSMHL-WYMLVPIESA-N CCCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2Cl)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZRNTWNJCAPZEAQ-FYWRMAATSA-N CCCCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2Cl)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GNWZTRRYZHOMLV-BUHFOSPRSA-N CCCCn1c(C(=O)/C=C/c2ccc(C)cc2)nc2ccccc21 chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QZTIOCRBDBZQKR-FOCLMDBBSA-N CCCCCCn1c(C(=O)/C=C/c2ccc(C)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NVRTUJUODXKDPW-WUKNDPDISA-N CCCCCCCn1c(C(=O)/C=C/c2ccc(C)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KRBUXECPHWIIRE-ISLYRVAYSA-N CCCCCCCCn1c(C(=O)/C=C/c2ccc(C)cc2)nc2ccccc21 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UOZDCVFSILKBSL-UHFFFAOYSA-N CCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +PSSGLXJDPIEAFJ-UHFFFAOYSA-N CCCCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21 chembl_34 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +AJJYNZOXBLZGMC-UHFFFAOYSA-N CCCCCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +VLFORGIDUICYNE-UHFFFAOYSA-N CCCCCCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21 chembl_34 4.0 3.0 4.0 [] [] ['Alkaloids'] fungi +OKBULVCMEGKUJU-UHFFFAOYSA-N CCCCn1c(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)nc2ccccc21 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LLNLQQQRKPVQEO-UHFFFAOYSA-N CCCCCCn1c(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)nc2ccccc21 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +IJMXHYQRIIUDIQ-UHFFFAOYSA-N CCCCCCCn1c(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)nc2ccccc21 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ONDXLSJBMHRTRT-UHFFFAOYSA-N CCCCCCCCn1c(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)nc2ccccc21 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +PYYNFMBCAHZVLL-UHFFFAOYSA-N CCCCn1c(-c2cc(-c3ccc(Cl)cc3Cl)nc(N)n2)nc2ccccc21 chembl_34 3.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UAQCIUNOXIHECC-UHFFFAOYSA-N CCCCCCn1c(-c2cc(-c3ccc(Cl)cc3Cl)nc(N)n2)nc2ccccc21 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +OSOBPPRYWHZPLF-UHFFFAOYSA-N CCCCCCCn1c(-c2cc(-c3ccc(Cl)cc3Cl)nc(N)n2)nc2ccccc21 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OSFBFFIOGCJNAB-UHFFFAOYSA-N CCCCCCCCn1c(-c2cc(-c3ccc(Cl)cc3Cl)nc(N)n2)nc2ccccc21 chembl_34 4.0 3.0 3.0 [] [] ['Alkaloids'] gram-positive +OECGGSAAQPQJLE-UHFFFAOYSA-N CCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21 chembl_34 5.0 5.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RDBJPPRRSFMTPL-UHFFFAOYSA-N CCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +PKVDFBOYVKLCPG-UHFFFAOYSA-N CCCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +XNXLKLCERDICFC-UHFFFAOYSA-N CCCCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21 chembl_34 3.0 3.0 3.0 [] [] ['Alkaloids'] fungi +SGGCACVXAWLWHO-UHFFFAOYSA-N Nc1nc(-c2ccc(F)cc2)cc(-c2nc3ccccc3[nH]2)n1 chembl_34 4.0 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FGEGLPMHVMYEAO-UHFFFAOYSA-N Nc1nc(-c2ccc(Cl)cc2)cc(-c2nc3ccccc3[nH]2)n1 chembl_34 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HQAZFBJJJHXILQ-UHFFFAOYSA-N Nc1nc(-c2nc3ccccc3[nH]2)cc(-c2ccc(Cl)cc2Cl)n1 chembl_34 5.0 5.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NHXAMQORNXKKJC-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N)n2)cc1 chembl_34 5.0 6.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KRUMIKYEWBFJAQ-DRUCTHHFSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +ITVJPHCBMUAFTE-WBTFUXLXSA-N C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +VUFMFMJFYLMJAN-GJXGTUDJSA-N C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 6.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +NUSDRZFACDXUBP-VQTBYPRESA-N CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YTQFRUVANXVZDI-DRATVPDHSA-N C[C@H]1[C@H](C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +QDWJZQDYAXRVGV-LLKGASGKSA-N CC1(C)CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +BYQZQLGROSKXEQ-YSUJIISQSA-N C[C@H]1[C@H](C)CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +QWHUKKVIHFODPC-ATRWPCAZSA-N COc1ccc(/C=C/C(=O)OC[C@]23CC[C@@H](C)[C@H](C)[C@@H]2C2=CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1 chembl_34 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +IGPHBRLDXTUFAO-IDTQEWMJSA-N COc1cc(/C=C/C(=O)O)ccc1O.C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 6.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +QYUWZMVAARIGMO-BQCSMZNZSA-N C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +PSKOYUFGDWKJBO-CEDKKCENSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +ZOXDAGKKDOEJBW-YVZDRRNJSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +KYMPRCOFSKKBNA-CXPAJFSZSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)c5cc(F)ccc54)C(C)C3)c(F)c21 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +PLWDKKHLTOCYCQ-OUKQBFOZSA-N COc1cc(NC(C)CCCNC(=O)/C=C/c2ccccc2)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NLOKUNSNFLHGOB-ZRDIBKRKSA-N COc1cc(NC(C)CCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VFHKCRXWEUXZMO-ZHACJKMWSA-N COc1cc(NC(C)CCCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YDSFCJZKDZPHGJ-CSKARUKUSA-N COc1cc(NC(C)CCCNC(=O)/C=C/c2ccc3c(c2)OCO3)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JCXQABMFCLRWKE-FMIVXFBMSA-N COc1cc(NC(C)CCCNC(=O)/C=C/c2ccc(Cl)cc2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GQVILNXKSQPOCC-VAWYXSNFSA-N COc1cc(NC(C)CCCNC(=O)/C=C/c2ccccc2F)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FNXZBNSLQYJSSI-ZHACJKMWSA-N COc1cc(NC(C)CCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QJXKFYWEGVWWHO-FMIVXFBMSA-N COc1cc(NC(C)CCCNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LTABLQWNIXFKFL-BQYQJAHWSA-N COc1cc(NC(C)CCCNC(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KIEAFCIJUOFJTL-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NCCO)c2ncccc2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +REBRTQHYDOCHTF-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NCCCO)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HBQMVULINFGGEK-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NC2CCCC2)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IQSWJNYCEAVKSC-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NC2CCCCC2)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UMEISWPMZVQIKO-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NCc2ccncc2)c2ncccc2c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KOQPBQIVELXZIQ-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2cccc(O)c2)c2ncccc2c1 chembl_34 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CAXWXAINEKXQLG-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2ccc(O)cc2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SFFVNBVFFMLJTA-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2cccc(F)c2)c2ncccc2c1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +CLLLQKUUAFZGGZ-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2ccc(F)cc2)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BDJLSDYAAHWPAU-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2cccc(Cl)c2)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +URTFFIAHAPLONG-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2ccc(Cl)cc2)c2ncccc2c1 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +HSBOBCOOLIXFAW-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2ccc(Br)cc2)c2ncccc2c1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +IYXIMQCIGZGBHW-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IQBQHWZKEWRMOB-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ncccc2c1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +BXBSKZULRFNFLH-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CXGPGBPJKPLIHW-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)N(C)C(c2ccccc2)c2ccccc2)c2ncccc2c1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +LKYQNUHVCKULNM-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VBDUDTPBEHEYTA-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +LOXDHXLOSBFBHA-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NN)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RTFXOYWRTBJVAJ-CDSHQWRTSA-N COc1ccc(/C(=N/NC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VXHLPWUSNYOETR-UHFFFAOYSA-N COc1ccc(C(=NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccc(OC)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JIYGTEOSOKYJJF-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCCO)c2ncccc2c1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +MBBFBSOMQQPCAJ-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCCCCO)c2ncccc2c1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +IYSFWFLTASGSMT-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)N(CCO)CCO)c2ncccc2c1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +AZOGTMSPTFNYPV-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)NCc2ccccc2)c2ncccc2c1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +FARNVZYCSIPEAX-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCc2ccccc2)c2ncccc2c1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +BYACXROQRDESQJ-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cccc(O)c2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JQJFXXAIJNTJMQ-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2ccc(O)cc2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NJYSFWGKBXCKGM-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cccc(F)c2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FWBXNFZDDLJXPB-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cccc(Cl)c2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BDHDCMMPTYQRQN-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2ccc(Cl)cc2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VNUUANIFCMMULW-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cccc(Br)c2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NDVUHZLJXNLUCJ-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XHZCVKPAXZSLCN-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DDUPQCHNUXKISK-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ncccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OAJGXGGYQPJGCT-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)N(C)C(c2ccccc2)c2ccccc2)c2ncccc2c1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +MKJDZRIQMPOGFS-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MNIBGMCDNUOAKK-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1 chembl_34 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +XKFBGYTWFFMFHI-AWQADKOQSA-N COc1ccc(/C(=N/NC(=O)NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccccc2)cc1 chembl_34 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +UHBXFYHKZIWKRI-UHFFFAOYSA-N COc1ccc(C(=NNC(=O)NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccc(OC)cc2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +GJOHLWZHWQUKAU-UHFFFAOYSA-N COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O chembl_34, coadd_03_01-02-2020 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PUOJUOMWQKCULY-JLHYYAGUSA-N COc1ccc(/C=C/C(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XVIIPDBUJRJDCB-VQHVLOKHSA-N O=C(NS(=O)(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1 chembl_34 4.5 4.5 4.5 fungi +HMKMRSFQMSUWRN-BQYQJAHWSA-N O=C(NS(=O)(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1 chembl_34 4.5 5.0 4.5 gram-negative +OPSFXWBULUQIAH-UHFFFAOYSA-N O=C(NS(=O)(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1)c1cccs1 chembl_34 4.5 5.0 4.5 gram-negative +NJTABYNJIIKALT-UHFFFAOYSA-N O=C(NS(=O)(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1 chembl_34 4.5 5.0 4.5 gram-negative +DFCMRUDIJOVDBV-UHFFFAOYSA-N O=C(NS(=O)(=O)c1c(-c2ccccc2)noc1-c1ccc([N+](=O)[O-])cc1)c1cccs1 chembl_34 4.5 5.0 4.5 gram-negative +HJJFWXCJPIYLJH-UHFFFAOYSA-N O=C(NS(=O)(=O)c1c(-c2ccccc2)noc1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1 chembl_34 4.5 5.0 4.5 gram-negative +FPJKABJYXZYLSH-TURZUDJPSA-N CCC(CC)(c1ccc[nH]1)c1ccc(C/C(=N\O)c2cn(-c3ccc(Cl)cc3)nn2)[nH]1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VFGSBRWYCOXSIM-BLBXNVQISA-N C=C1C[C@H]2C3=C(OC(C)(C)[C@@H]2CC1OO)C(=O)C(CCCCC)=CC3=O chembl_34 5.0 5.5 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +IKNNPZHOLUQDDI-HXOBKFHXSA-N CCCCCC1=CC(=O)C2=C(OC(C)(C)[C@@H]3CC[C@](C)(OCC)C=C23)C1=O chembl_34 6.0 6.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +AASLNHHKKJQLKE-BZUAXINKSA-N C=C1C[C@H]2C3=C(OC(C)(C)[C@@H]2C[C@H]1O)C(=O)C(CCCCC)=CC3=O chembl_34 5.5 5.0 ['Cannabinoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +IPOMBILHBXNMGQ-CETIQBBDSA-N CCCCCC1=CC(=O)C2=C(OC(C)(C)[C@@H]3C=CC(C)(OO)C[C@@H]23)C1=O chembl_34 5.5 5.5 [] [] ['Polyketides', 'Terpenoids'] fungi +UFDYTRQMIXJHTH-UHFFFAOYSA-N CCCCCC1=CC(=O)C2=C(OC(C)(C)c3ccc(C)cc32)C1=O chembl_34 5.0 [] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +DKBPTKFKCCNXNH-JMBMPLIVSA-N CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3ccc(O)cc3O)CC(C)=C[C@H]2c2c(O)cc(O)c3c(=O)c(CC=C(C)C)c(-c4ccc(O)cc4O)oc23)c1O chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +APPXYONGBIXGRO-QPFJYYDMSA-N CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@@H]3C=C(C)C[C@H](c4ccc(O)cc4O)[C@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O chembl_34 4.0 ['Chalcones', 'Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ARIRKWOGKXMXSQ-RNEKESDJSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O chembl_34 4.0 4.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZBDVBGZCDFAFSD-WUHCIOOHSA-N COC(=O)C[C@H](C(=O)O)[C@@H](OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O chembl_34 4.0 4.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +GGBZDYXEXJJNIW-NQGSRCNPSA-N C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CC/C=C(\C)CC/C=C(\C)C(=O)O chembl_34 4.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LJSMEPMKRGALRR-XWOURVPGSA-N C/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CO chembl_34 4.0 4.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +WNCOHPCRBBRDAX-KSTWPOFPSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O chembl_34 5.0 4.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DPCUSWYDKNTEFG-LCSNTCRPSA-N C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CC/C=C(\C)CC[C@H](O)C(C)(C)O chembl_34 4.0 4.0 ['Phytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZJJLCEATKJINRL-VEESAYDSSA-N C[C@@H]1CO[C@H]2[C@@H]1CC[C@H](C)[C@]21C=C(CO)CC1 chembl_34 4.0 4.0 ['Spiroaxane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +OWFJMIVZYSDULZ-PXOLEDIWSA-N CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 chembl_34 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BKVUTCCUMZQAOB-CRCLSJGQSA-N C=C1C(=O)O[C@@H](C)[C@@H]1O chembl_34 4.0 [] [] [] gram-positive +AKKHEAULOASSHP-UHFFFAOYSA-N OC(Cn1cncn1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 chembl_34 6.0 4.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LWPOLPWTQHCTSX-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 chembl_34 4.0 gram-negative +KKRVPASDNIOSCS-JBYXADMUSA-N CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](OC(=O)CCCCCCCCCCC(C)C)C(C)C)C(=O)O)O[C@H](CN)[C@H]1O chembl_34, spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +INQKTUSDVJJZDY-BBHJCMPKSA-N CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](OC(=O)CCCCCCCCCCCCC(C)C)C(C)C)C(=O)O)O[C@H](CN)[C@H]1O chembl_34, spark 6.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GOFOFDWFFIGTML-IZAYEQDHSA-N CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)O[C@H](CN)[C@H]1O chembl_34, spark 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZLESIXPPLUNLCM-YUSYNUEUSA-N CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)O[C@H](CNC(C)=O)[C@H]1O chembl_34, spark 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QMIHOBQOLZHNTC-UHFFFAOYSA-N CC1(C)CC(=O)C(=CSc2ccccc2O)C(=O)C1 chembl_34 4.0 [] [] [] acid-fast +KYUBRRGDPUAFTA-UHFFFAOYSA-N O=C1CCCC(=O)C1=CSc1ccccc1O chembl_34 4.0 [] [] ['Polyketides'] acid-fast +UJPXRENMCBAINW-PTNGSMBKSA-N O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNc1ccccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VBFIMMCBFIYLTE-BENRWUELSA-N O=C1CC(c2ccco2)CC(=O)C1=CNc1ccccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QRUZCCBRHQZFNZ-QINSGFPZSA-N O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DJEZSFILNZPXOZ-UHFFFAOYSA-N CC1(C)CCC(=O)C(=CNc2ccccc2O)C1=O chembl_34 5.0 [] [] [] acid-fast +SQOBRXGLLMOCKF-UHFFFAOYSA-N CC1(C)CC(=O)C(=CNc2ccccc2O)C(=O)C1 chembl_34 4.0 4.0 6.0 [] [] [] acid-fast +DKVITMDYZTYEPT-NTMALXAHSA-N CC1CC(=O)C(=CNc2ccccc2O)C(=O)C1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +VESFTZFCOVBVGM-UHFFFAOYSA-N O=C1CCCC(=O)C1=CNc1ccccc1O chembl_34 5.0 [] [] ['Polyketides'] acid-fast +DYHQAFATWYABMJ-UHFFFAOYSA-N O=C1CCCC(=O)C1=CNc1ccc([N+](=O)[O-])cc1Cl chembl_34 4.0 acid-fast +OQSXNMWEPSLGPB-UHFFFAOYSA-N CC1(C)CC(=O)C(=CNc2ccc([N+](=O)[O-])cc2F)C(=O)C1 chembl_34 4.0 acid-fast +ASXVKWJGEZXAQR-UHFFFAOYSA-N O=C1CCCC(=O)C1=CNc1ccc([N+](=O)[O-])cc1F chembl_34 4.0 acid-fast +ZHZLETZVSABQCC-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(Br)cc3)sc21 chembl_34 6.0 [] [] [] gram-negative +LHJBEOBFAGOTMR-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(Cl)cc3)sc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WTGSGCGWUCKPAI-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(I)cc3)sc21 chembl_34 5.0 [] [] [] gram-negative +KXKBUUMGVPORMN-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(C(F)(F)F)cc3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QSXPVNWRJNTYAF-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc([N+](=O)[O-])cc3)sc21 chembl_34 5.0 gram-negative +YUNXCNOXOUFNNJ-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(C#N)cc3)sc21 chembl_34 5.0 gram-negative +FMSWKQYKUZWSFH-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(NC(C)=O)cc3)sc21 chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +FNPSRBQTFXLILW-UHFFFAOYSA-N COC1CCCc2nc(Nc3cccc(Cl)c3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IBWKDXXTUBFEJS-UHFFFAOYSA-N COC1CCCc2nc(Nc3cccc(Br)c3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QCWNQZWMMRSYPS-UHFFFAOYSA-N COC1CCCc2nc(Nc3cccc(F)c3)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SHFYRGHBWCWPCC-UHFFFAOYSA-N COC1CCCc2nc(Nc3cccc(C(F)(F)F)c3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YDMDDYKUGGCWOS-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccccc3Cl)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +FYTZKBANVSGSKP-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccccc3C(F)(F)F)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VNRUFTCYPWSWPF-UHFFFAOYSA-N COC1CCCc2nc(Nc3c(Cl)cccc3Cl)sc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RGYBYYQZTPLQKY-UHFFFAOYSA-N COC1CCCc2nc(Nc3c(F)cccc3F)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KTVSDWQWJKDETG-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(C(F)(F)F)cc3Cl)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KMWQSVUJGPOPHT-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(Cl)cc3Cl)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VRADIJHFYPHIIK-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)sc21 chembl_34 5.0 gram-negative +RRELTBJJQSRZPU-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccccc3)sc21 chembl_34 4.0 [] [] [] gram-negative +UQEFSPIEAZUJQJ-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(C)cc3)sc21 chembl_34 5.0 [] [] [] gram-negative +KFZTUYASCMXYTL-UHFFFAOYSA-N CCc1ccc(Nc2nc3c(s2)C(OC)CCC3)cc1 chembl_34 4.0 [] [] [] gram-negative +TYAGUIQDQSSDLT-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(O)cc3)sc21 chembl_34 4.0 [] [] [] gram-negative +CTVATCITQHHIGF-UHFFFAOYSA-N COc1ccc(Nc2nc3c(s2)C(OC)CCC3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QQBYCCZKGQMKDV-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(C(C)(C)C)cc3)sc21 chembl_34 5.0 [] [] [] gram-negative +KKOXHMSLBBNTKF-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(N(C)C)cc3)sc21 chembl_34 5.0 [] [] [] gram-negative +CYQNYNFMIMATRH-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(Oc4ccccc4C)cc3)sc21 chembl_34 5.0 [] [] [] gram-negative +PEOXIVGWHQOKSV-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(Oc4ccc(F)cc4)cc3)sc21 chembl_34 4.0 [] [] [] gram-negative +IJYNGRQOFVOCLK-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(C(C)=O)cc3)sc21 chembl_34 5.0 [] [] [] gram-negative +AVKGPWJVWUXGQH-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccccc3C)sc21 chembl_34 4.0 [] [] [] gram-negative +TYQLSOFKAQPBOV-UHFFFAOYSA-N COC1CCCc2nc(Nc3cccc(C)c3)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +AHOGJZUQJUSJMU-UHFFFAOYSA-N COC1CCCc2nc(Nc3cccc(C)c3C)sc21 chembl_34 4.0 [] [] [] gram-negative +APTVFMSEOLFRRE-UHFFFAOYSA-N COc1cc(Nc2nc3c(s2)C(OC)CCC3)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WFMMMLSFXVVXIB-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccnc(Cl)c3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MZGQKJPQZKIWHG-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc(Cl)cn3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LTJQUYOAMHHLEB-UHFFFAOYSA-N COC1CCCc2nc(Nc3cccnc3)sc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YRGZZNWFVHKDEN-UHFFFAOYSA-N COC1CCCc2nc(Nc3nccs3)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ZHNVWCLEAPDNCW-UHFFFAOYSA-N COC1CCCc2nc(Nc3ncccn3)sc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HCCBQZMEHOLINM-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc4ccccc4n3)sc21 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +USBQEFDSHAEQQN-UHFFFAOYSA-N COC1CCCc2nc(Nc3ccc4ccccc4c3)sc21 chembl_34 4.0 [] [] [] gram-negative +SSQIWDOCDIBCRW-UHFFFAOYSA-N COC1CCCc2nc(NN3CCOCC3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FJARBXVPUKDRAN-UHFFFAOYSA-N COC1CCCc2nc(NCc3ccccc3)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +IZQCUKGIFJAPIH-UHFFFAOYSA-N CCOC1CCCc2nc(Nc3ncccn3)sc21 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +URKFQLDCKMQWSE-UHFFFAOYSA-N CCOC1CCCc2nc(Nc3ccc4ccccc4n3)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +XLRFPNCKWPACPW-UHFFFAOYSA-N CCOC1CCCc2nc(Nc3ccc(Cl)cn3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RKYBZXXKFPSIGO-UHFFFAOYSA-N CCOC1CCCc2nc(Nc3ccc(Br)cc3)sc21 chembl_34 6.0 [] [] [] gram-negative +DEUDIHHCKPKALC-UHFFFAOYSA-N CCOC1CCCc2nc(Nc3ccc(F)cc3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MGXGWEBFWUWOEY-UHFFFAOYSA-N CCOC1CCCc2nc(Nc3ccc(Cl)cc3)sc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CIURPPWWMHBSKS-UHFFFAOYSA-N CCOC1CCCc2nc(Nc3ccc(C)cc3)sc21 chembl_34 5.0 [] [] [] gram-negative +MCOSPQGKWFXJGJ-UHFFFAOYSA-N CCOC1CCCc2nc(Nc3ccc(Oc4ccccc4C)cc3)sc21 chembl_34 4.0 [] [] [] gram-negative +NCEUPAQHXPMESH-UHFFFAOYSA-N CCCOC1CCCc2nc(Nc3ccc(F)cc3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PFDAUCDRQFBFOU-UHFFFAOYSA-N CCCOC1CCCc2nc(Nc3ccc(C)cc3)sc21 chembl_34 5.0 [] [] [] gram-negative +UTOPUQSHIOYYAO-UHFFFAOYSA-N CCCCOC1CCCc2nc(Nc3ccc(Cl)cc3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GOPVLXIHGRXPEC-UHFFFAOYSA-N CCCCOC1CCCc2nc(Nc3ccc(C)cc3)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +WNAHPQMACKUJKD-UHFFFAOYSA-N CC(C)OC1CCCc2nc(Nc3ccc(Cl)cc3)sc21 chembl_34 6.0 [] [] [] gram-negative +ZKENISKSZVPGLX-UHFFFAOYSA-N Cc1ccc(Nc2nc3c(s2)C(OC(C)C)CCC3)cc1 chembl_34 5.0 [] [] [] gram-negative +YNVDCLXWGHCMTA-UHFFFAOYSA-N COCCOC1CCCc2nc(Nc3ccc(C)cc3)sc21 chembl_34 4.0 [] [] [] gram-negative +AJIOLEILSLUDLZ-UHFFFAOYSA-N CCCC(CCC)OC1CCCc2nc(Nc3ccc(Cl)cc3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XAFOKHHYAHLNRC-UHFFFAOYSA-N Clc1ccc(Nc2nc3c(s2)C(OC2CCCC2)CCC3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QSPCRTIEICPBDS-UHFFFAOYSA-N O=C(OC1CCCc2nc(Nc3ccc(Cl)cc3)sc21)n1ccnc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UAJWEEWNVYHCNA-UHFFFAOYSA-N O=C(OC1CCCc2nc(Nc3ccc(F)cc3)sc21)n1ccnc1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ALSMXKVLWJOXMH-UHFFFAOYSA-N O=C(OC1CCCc2nc(Nc3ccc(C(F)(F)F)cc3)sc21)n1ccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KVIGTEHIOZOPCL-UHFFFAOYSA-N O=C(OC1CCCc2nc(Nc3ccc(Cl)cn3)sc21)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OSBJNTUTOCEJNF-UHFFFAOYSA-N O=C(OC1CCCc2nc(Nc3ccccc3)sc21)n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ABADTCFXJRNIAC-UHFFFAOYSA-N Cc1ccc(Nc2nc3c(s2)C(OC(=O)n2ccnc2)CCC3)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LPYQDEKNWXXVNN-UHFFFAOYSA-N OC1CCCc2nc(Nc3ccc(Cl)cc3)sc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PQRANRRIIJISHG-UHFFFAOYSA-N OC1CCCc2nc(Nc3ccc(F)cc3)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KYZNQQKLTIEIOB-UHFFFAOYSA-N OC1CCCc2nc(Nc3ccc(C(F)(F)F)cc3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZZRAXWMLZZDYDV-UHFFFAOYSA-N OC1CCCc2nc(Nc3ccccc3)sc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SUOAGQDNILPZJU-UHFFFAOYSA-N Cc1ccc(Nc2nc3c(s2)C(O)CCC3)cc1 chembl_34 4.0 [] [] [] gram-negative +RGWOBCAPBGVZHC-UHFFFAOYSA-N CC(=O)c1ccc(Nc2nc3c(s2)C(O)CCC3)cc1 chembl_34 5.0 [] [] [] gram-negative +VFJNNMDQQHAJIT-UHFFFAOYSA-N OC1CCCc2nc(Nc3ccc(Cl)cn3)sc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BZWDCHXNUZOXEG-UHFFFAOYSA-N OC1CCCc2nc(Nc3ccc4ccccc4c3)sc21 chembl_34 5.0 [] [] [] gram-negative +SKQQXSUIQRSKIN-UHFFFAOYSA-N Clc1ccc(Nc2nc3ccccc3s2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GBAKYKWLMZDSRW-UHFFFAOYSA-N Clc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1 chembl_34 4.0 [] [] [] gram-negative +PGQIBUHQUSKLLP-UHFFFAOYSA-N FC(F)(F)c1ccc2nc(Nc3ccccc3)sc2c1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DFTAAYUSFSEGNP-UHFFFAOYSA-N O=C1NC(c2ccccc2)=CC(c2ccccc2)N1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CPGKHSONSBIZQK-UHFFFAOYSA-N O=C1NC(c2ccccc2)=CC(c2ccc(C3C=C(c4ccccc4)NC(=O)N3)cc2)N1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +HFRXOUDZIXBXEH-UHFFFAOYSA-N SC1=NC(c2ccccc2)=CC(c2ccccc2)N1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZNAZLQHVPOROPA-UHFFFAOYSA-N S=C1NC(c2ccccc2)=CC(c2ccc(C3C=C(c4ccccc4)NC(=S)N3)cc2)N1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +ISDFLLZGOWAGAF-YTEMWHBBSA-N O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2)cc1)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JXHKUYQCEJILEI-UHFFFAOYSA-N c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 chembl_34 5.0 [] [] [] fungi +RFVHRWKLSGASLI-UHFFFAOYSA-N c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccc5)n[nH]4)cc3)[nH]n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +TUQJYIZPEFPZPA-UHFFFAOYSA-N NC(=S)N1N=C(c2ccccc2)CC1c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +NNKTVTOSMHRGBR-UHFFFAOYSA-N NC(=S)N1N=C(c2ccccc2)CC1c1ccc(C2CC(c3ccccc3)=NN2C(N)=S)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JNTURVIUZIGWEQ-UHFFFAOYSA-N c1ccc(C2=NOC(c3ccccc3)C2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GADAQTQNJJHYMF-UHFFFAOYSA-N c1ccc(C2=NOC(c3ccc(C4CC(c5ccccc5)=NO4)cc3)C2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XXFZAOQNDGHVGB-UHFFFAOYSA-N CC(=O)c1nnn(CCn2c(-c3ccccc3)c(-c3ccccc3)oc2=O)c1C chembl_34 5.0 [] [] ['Alkaloids'] fungi +NARNUUSFJIKWSZ-UHFFFAOYSA-N CCCCCc1c(S(=O)(=O)c2ccc(C)cc2)nnn1CCn1c(-c2ccccc2)c(-c2ccccc2)oc1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +UGPQENQXHNZGLN-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2ccc(Cl)s2)cc1 chembl_34 5.0 [] [] [] fungi +ADYWRHZWNLMLJR-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2cccs2)cc1 chembl_34 5.0 [] [] [] fungi +JBZWILFABWQUKR-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] [] fungi +TXNMXLLWSBFZPA-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2cccc([N+](=O)[O-])c2)cc1 chembl_34 5.0 fungi +UDGWEHQGTYTYHI-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 5.0 fungi +GUAQTOABPJKXML-UHFFFAOYSA-N Cc1ccc(-c2c(S(=O)(=O)c3ccc(C)cc3)nnn2CCn2c(-c3ccccc3)c(-c3ccccc3)oc2=O)cc1 chembl_34 5.0 [] [] [] fungi +CZIJOVLKLAEXQS-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2ccccc2)cc1 chembl_34 5.0 [] [] [] fungi +ZBCXNQHQLMGSNQ-UHFFFAOYSA-N N#Cc1nnn(CCn2c(-c3ccccc3)c(-c3ccccc3)oc2=O)c1-c1ccccc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +GEOVKPYOTISRKC-UHFFFAOYSA-N O=C(c1ccccc1)c1nnn(CCn2c(-c3ccccc3)c(-c3ccccc3)oc2=O)c1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LVZMEOVUHPCHCH-UHFFFAOYSA-N CCCN1C(=O)C(C)c2cc(C(=O)CN3CCN(c4noc5cc(Cl)ccc45)CC3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XXBUJSXVWPGQOE-UHFFFAOYSA-N CCCN1C(=O)Cc2cc(C(=O)CN3CCN(c4noc5ccccc45)CC3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +WRCZHICNXWTAPX-UHFFFAOYSA-J CCCOc1c2cc(C[N+](C)(CCO)CCO)cc1Cc1cc(C[N+](C)(CCO)CCO)cc(c1OCCC)Cc1cc(C[N+](C)(CCO)CCO)cc(c1OCCC)Cc1cc(C[N+](C)(CCO)CCO)cc(c1OCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.0 4.0 gram-positive +VTXMPTRGKXBXAI-IUQNXJFLSA-N N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@@H](C(=O)O)[C@@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 3.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +LPOPKKYDDOLCRJ-ATEYZQFOSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@@H](C(N)=O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 3.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +SCCPTOBJYIMDSI-OOXBZQADSA-N CCC(C)CCCCCCC/C=C\CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@@H]([C@H](C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(C)N)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BYWOWQCRVFUOLF-CPNXDKRQSA-N CC(C)CCCCCCC/C=C/CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@@H]([C@H](C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(C)N)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SBKDTGSGDWVYCJ-UHFFFAOYSA-N O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cnc(Cl)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OHMHOXPJUKVDIO-UHFFFAOYSA-N O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cncc(Cl)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JSJFXFKMXXOZDU-UHFFFAOYSA-N COc1ccc(-c2csc(NC(=O)c3cncc(Cl)n3)n2)cc1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BDBJSZRZHKUCKK-UHFFFAOYSA-N O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cnccn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NXCFEMCJKAKEPR-UHFFFAOYSA-N O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Cl)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XADCWKSMHQPTGH-OFBLZTNGSA-N C[C@]12C[C@@]34CCC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CMOCZDPNXGVXCO-VPRDEUDPSA-N C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)/C(=N/O)C[C@@H]4NO chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IRAOURSUISOJOQ-NQDKOGAESA-N C[C@]12C[C@@]34C=C/C(=N\O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LZOMYNJURFHJMA-XJUXVPMJSA-N C[C@]12C[C@@]34C=C/C(=N\c5ccccc5)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MSCODKSFHKSSPE-NWLNYYOQSA-N C[C@]12C[C@@]34C=C/C(=N\C(N)=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DACSIYGTKQPYHN-NWLNYYOQSA-N C[C@]12C[C@@]34C=C/C(=N\C(N)=S)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ULKMWNZNMDEGLJ-SVSDLMKJSA-N CC(=O)/N=C1\C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@]1(C)CCC(=O)Nc1c(O)ccc(C(=O)O)c1O chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RGYUVMRVUUYPOU-VHEPBINFSA-N CC(C)(C)OC(=O)/N=C1\C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@]1(C)CCC(=O)Nc1c(O)ccc(C(=O)O)c1O chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YEXUHUHPBVWXOB-KAJNSVLQSA-N CC(C)(C)c1ccc(C(=O)/N=C2\C=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@]2(C)CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)cc1 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XCUCPGFAMHVPPD-UXCZZDPYSA-N C[C@]12C[C@@]34C=C/C(=N\C(=O)c5ccccc5)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XSMOLHBLTNYZDC-BPOQVRLOSA-N C[C@]12C[C@@]34C=C/C(=N\C(=O)c5ccc(O)cc5)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SQMMGFOSWDSRJV-HQMSAUMZSA-N C[C@]12C[C@@]34C=C/C(=N\C(=O)Cc5ccccc5)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GQIHMJSZDNGDOO-NDCICSNISA-N COc1ccc(O)c(C(=O)/N=C2\C=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@]2(C)CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)c1 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NRKZPBDKRCPWEU-NSHDSACASA-N CSCC[C@H](NC(=O)c1cccc(Br)c1)C(=O)SCC(=O)O chembl_34 5.0 [] [] [] gram-negative +LGNYWMYKDKMABG-NSHDSACASA-N CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)SCC(=O)O chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +HQWFUNJFBVKDOH-NSHDSACASA-N CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)SCC(=O)O chembl_34 5.0 gram-negative +ZFSBYJOWHJEGGJ-KRWDZBQOSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HTBTYXRKBNMUPM-KRWDZBQOSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(Br)c1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IOHHOMLODRFJGK-KRWDZBQOSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1 chembl_34 5.0 [] [] [] gram-negative +WBLYQLWKWFQVJD-KRWDZBQOSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JQIZWCXMQAENGK-KRWDZBQOSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DLIDHJJUZVDTOF-KRWDZBQOSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 gram-negative +PYWRDYVUGHDTQV-KRWDZBQOSA-N O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 gram-negative +PZUMBTVEJRGKIL-DUKZXXTPSA-N CCCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)O[C@@H]1C chembl_34 4.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +OZXFDPNXBWXPGV-DWNRMZFUSA-N CCCCCCCCO[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34, spark 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +XRKTVHRPTGPCGL-NVUPSPOHSA-N CCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O chembl_34, spark 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +RVWYXSUSIVPVFG-PUTHKDFHSA-N CCCCCCCCOC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](O)[C@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +CELVYYYVSFPRDL-JVNVKOEKSA-N CCCCCCOC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +BKVGLMIJGQGBFV-ZOZLESJBSA-N CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@H](N)C[C@@H]2N)O[C@H]1CO chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +SVRLLXRKEPURDL-AHJGMOBXSA-N CCCCCCCCCOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCCCCCCC chembl_34 5.0 5.0 3.5 [] [] [] gram-positive +VFSDBAVUWRFLBU-OBHSWUIPSA-N CCCCCCCCOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +UHNABNHOVNKOFZ-UYKICPKYSA-N CCCCCCCO[C@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@@H]1CO chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +QFYBHTUAJRKREO-CAPDEMQOSA-N CCCCCCCOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCCCCC chembl_34 4.0 4.0 4.0 [] [] ['Carbohydrates'] fungi +FCDNWWGAPYFBOC-ROLQEZLWSA-N CCCCCCO[C@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@@H]1CO chembl_34 4.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] fungi +HPGPOOSLVLMAEP-IJOYGZPJSA-N CCCCCCOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCCCC chembl_34 4.0 4.0 [] [] ['Carbohydrates'] fungi +SQLLJPYVDGODCK-ZSUCRCPISA-N CCCCO[C@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@@H]1CO chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +NOKMLEHQDOLBGM-OTEGSNHMSA-N CCCCCCCCCO[C@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@@H]1CO chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +OQHDDQVITGDOLE-YPQDYYLCSA-N CCCCCCCCCOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +SJFMSQHMYUKRQI-GFWAVEENSA-N CCCCCCCCO[C@H]1[C@H](N)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@@H]1CO chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +DLZZAWDAIZWFCB-DTPHEGETSA-N CCCCCCCCOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCCCCCC chembl_34 5.0 [] [] ['Carbohydrates'] fungi +AUOORERGZBGZSB-GFWAVEENSA-N CCCCOC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCC chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +AJAZRJKIWAWMSQ-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccc(OC(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DOXHFUNBHBTGLP-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YJDCJZFBZYPKGR-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)Nc2cc(O)cc(Cc3ccccc3)c2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WYCUESRFTDCWAZ-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2cc(O)cc(Cc3ccccc3)c2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XMIGCFCBTULNLG-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZOZIZNMYADGITO-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)N1CCOCC1 chembl_34 5.0 [] [] [] acid-fast +NOSATVAVBHGXLU-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)C1CCOCC1 chembl_34 5.0 [] [] [] acid-fast +BTIUEOSBCFNICI-UHFFFAOYSA-N CCC1CCC(C(=O)Nc2cc(O)cc(Cc3ccccc3)c2)CC1 chembl_34 6.0 [] [] [] acid-fast +WHAITMBYMPMTNA-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)C1CCCCC1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XIWOLFRNNXTOFA-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)C1CCCC1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FJEDWEVIELLBDY-UHFFFAOYSA-N CC(C)(C)C(=O)Nc1cc(O)cc(Cc2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ODJRMASRYBGPBR-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)C1CC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DCFVVJSSMLKRJW-UHFFFAOYSA-N CC(C)C(=O)Nc1cc(O)cc(Cc2ccccc2)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MVYVGKLLJRFDLU-UHFFFAOYSA-N Nc1cc(Cc2ccccc2)cc(NC(=O)c2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MNCSDPXNBPRHAU-UHFFFAOYSA-N O=C(Nc1cc(O)cc(C(=O)c2ccccc2)c1)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VIPLQYZKEJTVCK-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccccc1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ISSVFCOQLIYCPV-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XNVJTMBEWFKZCZ-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1cccc(Cl)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LQJSCZKHFFBHHN-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JRBKLQIOSASODE-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccc(F)c(Cl)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KKALUBSPOXMLCQ-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1cccs1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SNWZBFORQALLCH-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccco1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BDSFJUCASINYCT-UHFFFAOYSA-N Cc1nnsc1C(=O)Nc1cc(O)cc(Cc2ccccc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BNPCBOXTOXBFSC-UHFFFAOYSA-N O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1cccnc1Cl chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HPNSCRMXDOJMHR-BHGWPJFGSA-N Nc1c(/C=N/NC(=O)c2ccncc2)ccc2c1C(=O)c1ccccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +JWWRDAFNACGHRY-HNNXBMFYSA-N COc1cccc(NC(=S)N(CCN(C)C)[C@@H](C)c2ccncc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AFLSDXOBPZIDAS-UHFFFAOYSA-N O=C(NCCc1ccncc1)c1cnc2c(F)cccc2c1O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ICTMPJOEQXISBB-UHFFFAOYSA-N CC(C)CC1C2=C(Oc3cc(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O chembl_34 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +VSCKVQFDRJLQDZ-UHFFFAOYSA-N CC(C)CC1C2=C(Oc3c(C=O)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O chembl_34 4.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +PTGOTPQKWVPYRY-UHFFFAOYSA-N CC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +JIXGBEWTXLVOIC-UHFFFAOYSA-N CCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +HYHYODCEROFMTQ-UHFFFAOYSA-N CCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +XKKXXMLLEOPTRP-UHFFFAOYSA-N CC(C)CC1C2=C(Oc3c(C(=O)C(C)C)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +XXXWMDZWNDPRLS-UHFFFAOYSA-N CCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +OKIQBSRHXBDWPA-UHFFFAOYSA-N CC(C)CC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34, spark 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +WBAREJWYPAHVKF-UHFFFAOYSA-N CCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +LVZNQFLMGMIKAD-UHFFFAOYSA-N CCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 6.5 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +JTBRTFANYAUDGR-UHFFFAOYSA-N CCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 7.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +TYDBFNAOFZIICW-UHFFFAOYSA-N CC(C)CC(=O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O chembl_34, spark 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +KFJOPAIMXRTWNK-UHFFFAOYSA-N CCCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 6.5 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +QDYNFXMWOGUCRL-UHFFFAOYSA-N CCCCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +FCYRRMUSJAELHD-UHFFFAOYSA-N CCCCCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 6.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +MANBZYVDWQGIJJ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +MEUHGDKFVSALLC-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C chembl_34 4.0 [] [] ['Polyketides'] gram-positive +IEKDHTFVMGEWQF-UHFFFAOYSA-N CC(C)CC1C2=C(Oc3c(C(=O)C4CCC4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +HXAYDIYGEOAELE-UHFFFAOYSA-N CC(C)CC1C2=C(Oc3c(C(=O)C4CCCC4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +WCAGBHVDPBTUBZ-UHFFFAOYSA-N CC(C)CC1C2=C(Oc3c(C(=O)C4CCCCC4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O chembl_34 5.5 [] [] ['Polyketides'] gram-positive +XYNSYYIAJGUFOV-UHFFFAOYSA-N CC(C)CC1C2=C(Oc3c(C(=O)Cc4ccccc4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +CCIAZUIOLFZCGD-UHFFFAOYSA-N CC(C)CC1C2=C(Oc3c(C(=O)CCc4ccccc4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IWSHNIDSXZZVSI-UHFFFAOYSA-N CCCCc1nc(Cl)c(C(Nc2ncccn2)P(=O)(OCC)OCC)n1CC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FOXMOYAOQGIFKF-UHFFFAOYSA-N CCCCc1nc(Cl)c(C(Nc2ncccn2)P(=O)(OCC)OCC)n1CCC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZLUHAYANNUSERR-UHFFFAOYSA-N CCCCCn1c(CCCC)nc(Cl)c1C(Nc1ncccn1)P(=O)(OCC)OCC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NYTIYYCXMKFCJA-UHFFFAOYSA-N C#CCn1c(CCCC)nc(Cl)c1C(Nc1ncccn1)P(=O)(OCC)OCC chembl_34 4.0 4.0 [] [] [] gram-positive +HIBFAFDEIRSOLL-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 gram-positive +OAPZGXZPKUOWNC-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1ccc(Cl)cc1Cl chembl_34 4.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WBDWMGWJLSZYPM-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1ccccc1Cl chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FCNYLILITSILTI-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1ccc(Cl)cc1 chembl_34 4.0 4.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KDSUMUIGPOBVAS-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1ccc(F)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MKUJJOCPKWDXPS-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1ccc(C)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HFEXRWHCQBWNSZ-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1ccc(OC)cc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OTXKJLBPKXWBJT-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(Nc2ncccn2)P(=O)(O)O)cc1 chembl_34 4.0 4.0 gram-positive +ZYLMSOAPIPIFSW-UHFFFAOYSA-N O=P(O)(O)C(Nc1ncccn1)c1ccc(F)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RSJCSPNZYICNEC-UHFFFAOYSA-N Cc1ccc(C(Nc2ncccn2)P(=O)(O)O)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +TUJLSCUQLCOLBN-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1c[nH]c2ccccc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XEZPHHHZOYVTSX-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1cn(CC)c2ccccc12 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XTVFXYAFVWBFBY-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1ccc2oc(=O)ccc2c1 chembl_34 4.0 3.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JQJVVNQIRUDCIS-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ncccn1)c1ccc2c(c1)c1cc(C=O)ccc1n2CC chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WYVVKGNFXHOCQV-UHFFFAOYSA-N CCCCNC(=O)OCC#CI chembl_34 6.0 [] [] ['Alkaloids'] fungi +MFWXZALFPLVKAV-INIZCTEOSA-N CCCSc1ccc2c(cc1=O)[C@@H](N)CCc1cc(OC)c(OC)c(OC)c1-2 chembl_34 3.0 ['Phenethylisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +AVMSEHYFILAQSS-INIZCTEOSA-N COc1cc2c(c(OC)c1OC)-c1ccc(SC(C)C)c(=O)cc1[C@@H](N)CC2 chembl_34 3.0 ['Phenethylisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +CWRLHXYQDDSODE-KRWDZBQOSA-N CCCCSc1ccc2c(cc1=O)[C@@H](N)CCc1cc(OC)c(OC)c(OC)c1-2 chembl_34 3.5 ['Phenethylisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +IAKHMKGGTNLKSZ-INIZCTEOSA-N COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 chembl_34 6.0 ['Phenethylisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +UCJXINWWMZUEIN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccccc3)no2)c1F chembl_34 4.0 [] [] [] gram-positive +CCMXZXCVTVMNHF-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)cc3)no2)c1F chembl_34 5.0 [] [] [] gram-positive +TTWLDYUTWIIGFZ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Br)cc3)no2)c1F chembl_34 6.0 [] [] [] gram-positive +CRPJGOZEAHVFNM-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(F)cc3)no2)c1F chembl_34 5.0 [] [] [] gram-positive +LXNYCSNPFIFYTC-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccccc3Cl)no2)c1F chembl_34 5.0 [] [] [] gram-positive +JEPOTEBTTYRCSN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3cccc(Cl)c3)no2)c1F chembl_34 5.0 [] [] [] gram-positive +HQEWQAZSXCQWOG-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)cc3Cl)no2)c1F chembl_34 5.5 [] [] [] gram-positive +OEYJJVYZJAVPEK-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)c(Cl)c3)no2)c1F chembl_34 4.0 [] [] [] gram-positive +XTNNVIOETPFONE-UHFFFAOYSA-N COc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ODPYJTKDADFGOZ-UHFFFAOYSA-N COc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JSOSXHNDFIRFMP-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccc4c(c3)OCO4)no2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WUSXSMWNJZIUCD-UHFFFAOYSA-N CCOc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 chembl_34 6.0 [] [] [] gram-positive +YJHHHJLASUICPA-UHFFFAOYSA-N CCOc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)c1 chembl_34 5.5 [] [] [] gram-positive +ZZBJNOIKOBLGSC-UHFFFAOYSA-N CCCOc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RRRDOFODGQJHLF-UHFFFAOYSA-N CCCOc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)c1 chembl_34 4.0 [] [] [] gram-positive +PFDIGRGKUJMJQL-UHFFFAOYSA-N CCCCOc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KHGWWVZGDLDYSC-UHFFFAOYSA-N N#Cc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JVXGKXOSNVZFQQ-UHFFFAOYSA-N Cc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 chembl_34 5.0 [] [] [] gram-positive +MVYRRVVVGRVZJF-UHFFFAOYSA-N CC(C)c1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 chembl_34 5.0 [] [] [] gram-positive +BDCZSTQKEKTTHA-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 chembl_34 5.0 [] [] [] gram-positive +QERLCMRNIYVIRF-UHFFFAOYSA-N CCCCc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 chembl_34 7.0 [] [] [] gram-positive +ILPWWXYVRXWUCZ-UHFFFAOYSA-N CCCCCc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IVEVRHZCNSXKCR-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(-c4ccccn4)cc3)no2)c1F chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YDXUAOSNOJKMQR-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccco3)no2)c1F chembl_34 4.0 [] [] [] gram-positive +DRKWDOLSSORULA-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3cccs3)no2)c1F chembl_34 4.0 [] [] [] gram-positive +GGDQASOGAAEXOF-VOTSOKGWSA-N NC(=O)c1c(F)ccc(OCc2cc(/C=C/c3ccccc3)no2)c1F chembl_34 5.0 [] [] [] gram-positive +ZEILFIZUHOPPOD-UHFFFAOYSA-N CC(C)=Cc1cc(COc2ccc(F)c(C(N)=O)c2F)on1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZCBXMXJXHDSHGY-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccccc3)on2)c1F chembl_34 4.0 [] [] [] gram-positive +KAMHEDANQVNLQG-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)cc3)on2)c1F chembl_34 4.0 [] [] [] gram-positive +QKBXJAHHPCBLMR-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3cccc(Cl)c3)on2)c1F chembl_34 5.0 [] [] [] gram-positive +NAHHIDJGHBLZAE-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)cc3Cl)on2)c1F chembl_34 5.5 [] [] [] gram-positive +CYUITNBOFVPMOH-UHFFFAOYSA-N COc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XFRMYWRLLGJPOV-UHFFFAOYSA-N COc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WDBVWKWOVOINNS-UHFFFAOYSA-N CCOc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)c1 chembl_34 4.0 [] [] [] gram-positive +DUFHKXGTPVPYPS-UHFFFAOYSA-N CCCOc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)c1 chembl_34 5.0 [] [] [] gram-positive +VSDWEWXUNGNMJZ-UHFFFAOYSA-N Cc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)cc1 chembl_34 4.0 [] [] [] gram-positive +OVMRFSVMHGJMOJ-UHFFFAOYSA-N Cc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)c1 chembl_34 4.0 [] [] [] gram-positive +MZZPOTLIWIHZSX-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)cc1 chembl_34 6.0 [] [] [] gram-positive +FFAGUEXISBZISM-UHFFFAOYSA-N CCCCc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)cc1 chembl_34 7.0 [] [] [] gram-positive +MSYVIJQUFCRLHD-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2onc(COc3ccc(F)c(C(N)=O)c3F)c2Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HWSRGIQWDFXRIT-UHFFFAOYSA-N Cc1c(COc2ccc(F)c(C(N)=O)c2F)noc1-c1ccc(C(C)(C)C)cc1 chembl_34 6.0 [] [] [] gram-positive +CSWIPROXBXEKPK-UHFFFAOYSA-N Cc1cc(C(C)(C)C)cc(C)c1-c1cc(COc2ccc(F)c(C(N)=O)c2F)no1 chembl_34 6.0 [] [] [] gram-positive +VRFNNVATGVYLBJ-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2ccc(CNC(=N)N)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YBLQYSDLMCGOME-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2ccccc2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GBJFSIDWFXKVBQ-LZWSPWQCSA-N Nc1nonc1C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UOTHHPDEFWKACN-PXSRLPNXSA-N C[C@]12C[C@@]34C=C(c5cccc(OC(F)(F)F)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HGOMJFFPFLYODI-POYPJYNJSA-N C[C@]12C[C@@]34C=C(c5cccc(C(F)(F)F)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HNPKDVMNZLGFOB-PXSRLPNXSA-N C[C@]12C[C@@]34C=C(c5cccc(O)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UEBFPGAZNRWURV-JAAWGEFVSA-N C[C@]12C[C@@]34C=C(c5ccc(-c6ccccc6)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MUHNJMZFJQIPOR-JAAWGEFVSA-N C[C@]12C[C@@]34C=C(c5cccc(-c6ccccc6)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YVNJNXJNBPGKNV-FCCCTEMTSA-N C[C@]12C[C@@]34C=C(c5ccccc5-c5ccccc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SZCVFIJEOOLCFI-WJKJFEPZSA-N Cc1ccc(C2=C[C@]34C[C@@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)cc1 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VZEOSUMONJDBMF-WJKJFEPZSA-N Cc1cccc(C2=C[C@]34C[C@@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)c1 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LEKRCOIZUJDGFZ-ARVUAXOPSA-N Cc1ccccc1C1=C[C@]23C[C@@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FEHIVCMISWEJJY-LRFZGIRYSA-N Cc1cc(C)cc(C2=C[C@]34C[C@@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)c1 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KCJMVZLWBYZWSW-HFHULARISA-N C[C@]12C[C@@]34C=C(c5cc(Cl)cc(Cl)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ACCRGQVVDBCNMI-BMUGMYDOSA-N COc1ccccc1C1=C[C@]23C[C@@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LMIDUODIJGUETG-POYPJYNJSA-N C[C@]12C[C@@]34C=C(c5ccccc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CSOMAHTTWTVBFL-QWLJXDBPSA-N C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NTTUMTNYVOMYEN-WBZPSYQRSA-N C[C@]12C[C@@]34C=C(c5cc6cccc7ccc8cccc5c8c76)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +PWNAZXUGANCIPE-QPLWNIKYSA-N C[C@]12C[C@@]34C=C(c5cc6ccccc6c6ccccc56)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +COHVTXNAROIOHU-VSAYUQLCSA-N COc1ccc2cc(C3=C[C@]45C[C@@H]6C[C@H](O[C@@]6(C)C4)[C@H]5[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)C3=O)ccc2c1 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AZGSHXNVHFJAJS-ZQSHVFAVSA-N C[C@]12C[C@@]34C=C(c5ccc6ccccc6c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GLVFLPXIPAJLGF-PXSRLPNXSA-N C[C@]12C[C@@]34C=C(c5ccc(Br)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LHIFELBGAWFOBH-WJKJFEPZSA-N C[C@]12C[C@@]34C=C(c5ccc(C=O)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 chembl_34 4.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DIAKEYVCKRZFPO-YJDBHGIASA-N CCCCCc1ccc(C2=C[C@]34C[C@@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)cc1 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SXBKXXYJCASSOP-UHFFFAOYSA-N COc1cc(C=O)c2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 4.0 4.0 6.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +GPIMXTRMQAGYLI-ZNLRHDTNSA-N COc1cc(/C=N/n2cnnc2)c2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 4.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RCMMJZSVKFZZET-YPXUMCKCSA-N CCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 4.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +UPRYJTFZUNMBLI-XKJRVUDJSA-N CCCCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 5.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FSFQTQJISGZIDT-XAZZYMPDSA-N CCCCCCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 5.0 6.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +GKMLWVMJIVOGHZ-MHDJOFBISA-N CCCCCCCCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 4.5 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +FSGZBWFGZSPVIG-MWBNBJEGSA-N CCCCCCCCCCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 4.0 4.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RMERYSGAABBKDP-HASSKWOGSA-N CCCCCCCCCCCCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 3.0 3.5 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +YWOAVSOGMXSKKV-JJKQSNDFSA-N COc1cc(/C=N/n2cnnc2)c2c(c1OCc1ccccc1)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 6.0 5.0 6.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +TWZDXEUDGLCTJN-RVDKCFQWSA-N COc1cc(/C=N/n2cnnc2)c2c(c1OCc1cccc(F)c1)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 4.0 4.0 6.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +AELGBWFELQKABR-RVDKCFQWSA-N COc1cc(/C=N/n2cnnc2)c2c(c1OCc1ccc(F)cc1)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 5.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +WSFZHQIEWHTTBR-RVDKCFQWSA-N COc1cc(/C=N/n2cnnc2)c2c(c1OCc1ccccc1Cl)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 5.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +ZROLMIXJXJMEIV-RVDKCFQWSA-N COc1cc(/C=N/n2cnnc2)c2c(c1OCc1cccc(Cl)c1)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 4.0 3.5 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SEGHFGRDQFIVMJ-RVDKCFQWSA-N COc1cc(/C=N/n2cnnc2)c2c(c1OCc1ccc(Cl)cc1)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 5.0 6.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +URSXBJQXCJMHET-WHQPAHRZSA-N COc1cc(/C=N/n2cnnc2)c2c(c1OCc1ccc(Cl)cc1Cl)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 4.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SODBKLQGSDVYDG-DPWJMMOYSA-N COc1cc(/C=N/n2cnnc2)c2c(c1OCc1ccc([N+](=O)[O-])cc1)CN1CCc3cc4c(cc3C1C2)OCO4 chembl_34 5.0 4.0 gram-positive +ONWSLHNXFWHTPI-HSZRJFAPSA-N N#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(-c4ccccc4)cc3)C2)c1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +QUAGKXQUSMJFAP-GOSISDBHSA-N Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DOXZBGAFRVXDBN-XMMPIXPASA-N Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1 chembl_34 6.0 gram-negative +NQNSXRYFTHGTTO-UHFFFAOYSA-N OC(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +ISYMBQODAHAELR-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)OCc2ccc(Cl)cc2Cl)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VSSAHLRMVWZOBO-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)OCc2ccc(Cl)c(Cl)c2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CTQFQICKAGORIA-UHFFFAOYSA-N Fc1ccc(COC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NPTLXSNVYFMDFH-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)OCc2ccccc2F)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NFNVSGLYUPCGLE-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)OCc2ccccc2Cl)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZFKQUMXLWVXEMJ-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)OCc2cccc(Cl)c2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ODZQWMXYOPOBLV-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)OCc2ccc(Cl)cc2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OPQYMZGDQUWLAC-UHFFFAOYSA-M Fc1ccc(C(Cn2c[n+](Cc3ccc(Cl)cc3Cl)cn2)OCc2ccc(Cl)cc2Cl)c(F)c1.[Cl-] chembl_34 4.0 fungi +YCEPSOAMRHZCQV-UHFFFAOYSA-M Fc1ccc(C(Cn2c[n+](Cc3ccc(Cl)c(Cl)c3)cn2)OCc2ccc(Cl)c(Cl)c2)c(F)c1.[Cl-] chembl_34 4.0 fungi +KEZMEIYUWMZTOU-UHFFFAOYSA-M O=[N+]([O-])c1ccc(COC(Cn2c[n+](Cc3ccc([N+](=O)[O-])cc3)cn2)c2ccc(F)cc2F)cc1.[Cl-] chembl_34 5.0 fungi +DYPRYXFENCXVHF-UHFFFAOYSA-M Fc1ccc(C(Cn2c[n+](Cc3ccccc3F)cn2)OCc2ccccc2F)c(F)c1.[Cl-] chembl_34 4.0 fungi +JSWUDQICXWQQFI-UHFFFAOYSA-N CCCOC(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +RKVHCOFUDUFEJW-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)OCCOC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KIRJVJLTJCFELC-UHFFFAOYSA-N CCCCCCCCCCCCOC(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.5 [] [] ['Alkaloids'] fungi +ORZXAEJWINGBPB-UHFFFAOYSA-N CCCCCCCCOC(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +VORXZFYIPMZCMY-UHFFFAOYSA-N CCCCCCOC(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +OVERRLZJNXWZLR-UHFFFAOYSA-N CCCCOC(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +WGYFXRTWKXBESF-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCCCOC(Cn3cncn3)c3ccc(F)cc3F)ccc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MGXRWUMSOWGSRX-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCCCOC(Cn3cncn3)c3ccc(F)cc3F)ccc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QHLGTQSOGJOHSC-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCCOC(Cn3cncn3)c3ccc(F)cc3F)ccc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WPZMZWZBRCCINR-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)OCCCCOC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HPYRHKYHJZPMAX-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)OCCCCCCOC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WPNNPENOAIUPFS-UHFFFAOYSA-M Fc1ccc(COC(Cn2c[n+](Cc3ccc(F)cc3F)cn2)c2ccc(F)cc2F)c(F)c1.[Cl-] chembl_34 4.0 fungi +ZORICQZSZDASHL-YDZHTSKRSA-N O=C(N/N=C/c1ccc(CSc2nc3ccccc3o2)cc1)c1ccncc1 chembl_34 7.0 [] [] [] acid-fast +NNRYVGFKZSNOAN-YDZHTSKRSA-N O=C(N/N=C/c1ccc(CSc2nc3ccccc3[nH]2)cc1)c1ccncc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PSWOBQSIXLVPDV-CXUHLZMHSA-N COc1cc(/C=N/NC(=O)c2ccncc2)ccc1O chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DRENXSQDHUHFLS-YDZHTSKRSA-N O=C(N/N=C/c1ccc(CSc2nc3ccccc3s2)cc1)c1ccncc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JTTBLUWJEWCREB-NRFANRHFSA-N CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HSKDVAZJEXKEGG-NRFANRHFSA-N CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JXLJSSAKMXPXTE-QHCPKHFHSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZELBZIXTJJEQFO-KRWDZBQOSA-N CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +QRGWGWVNPIPIJU-FERBBOLQSA-N Cl.N[C@@H](Cc1ccccc1)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 chembl_34 5.0 5.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +CRNROZFUPJDEPY-FERBBOLQSA-N Cl.N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 chembl_34 5.0 5.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] fungi +OJIIPILIEWABMY-FYZYNONXSA-N Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JIMWPBGDURHLPM-UQKRIMTDSA-N Cl.O=C(Oc1ccc2c(=O)c3ccccc3oc2c1)[C@@H]1CCCN1 chembl_34 5.0 5.0 5.0 ['Chromones', 'Plant xanthones'] ['Chromanes', 'Xanthones'] ['Polyketides', 'Shikimates and Phenylpropanoids'] fungi +QQNOPUCVSSJIIN-BQYQJAHWSA-N Cc1cc(O)c(C(=O)/C=C/c2ccccc2)c(=O)o1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JVWAMCNTIIWVNP-BQYQJAHWSA-N Cc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BPGBEZQNOZOWKN-RMKNXTFCSA-N CCOc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DMTRKPKZQVCOIF-QPJJXVBHSA-N Cc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(=O)o1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JOKYBSHKGJXSGH-SNAWJCMRSA-N Cc1cc(O)c(C(=O)/C=C/c2ccco2)c(=O)o1 chembl_34 5.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] acid-fast +WCHZFRRSENZTEO-NSCUHMNNSA-N Cc1cc(O)c(C(=O)/C=C/c2ccsc2)c(=O)o1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RFECOJZYXLKTRY-BQYQJAHWSA-N COc1ccccc1/C=C/C(=O)c1c(O)cc(C)oc1=O chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RENSLTZZSIONTO-VOTSOKGWSA-N Cc1cc(O)c(C(=O)/C=C/c2ccccc2C(F)(F)F)c(=O)o1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HQYOJNQDFGZOLZ-AATRIKPKSA-N Cc1cc(O)c(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c(=O)o1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QTEYHWJPFFFXCI-QPJJXVBHSA-N Cc1cc(O)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(=O)o1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KVEANSYFMWEXBN-GQCTYLIASA-N COc1cc(C(F)(F)F)ccc1/C=C/C(=O)c1c(O)cc(C)oc1=O chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JXXXIJKXHNEPHB-NSCUHMNNSA-N Cc1cc(O)c(C(=O)/C=C/c2cc(Br)cs2)c(=O)o1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RMPYRBQMOFJBQB-AATRIKPKSA-N Cc1cc(O)c(C(=O)/C=C/c2cccc(Br)c2)c(=O)o1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HEVVWTXGHMEBER-QPJJXVBHSA-N Cc1cc(O)c(C(=O)/C=C/c2ccc(Br)cc2)c(=O)o1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FPYOYUOJCREVBO-VOTSOKGWSA-N COc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PRQJIOZRFLEGHG-VMPITWQZSA-N COc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VZLGQLAEYARIFN-VOTSOKGWSA-N Cc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OBZZDIQXFHLMIC-VOTSOKGWSA-N Cc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)c(=O)o1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AZQKZBRHHSPNFC-VOTSOKGWSA-N Cc1cc(O)c(C(=O)/C=C/c2ccccc2O)c(=O)o1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VFQYDUYTWWFDJK-AATRIKPKSA-N Cc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(=O)o1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CKRKGHFJHKYBPB-BQYQJAHWSA-N CCOc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LWQIDTVKKPEDJK-GQCTYLIASA-N COc1ccc(OC)c(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KIJDFJLZQOKTMZ-AATRIKPKSA-N COc1cc(OC)c(OC)cc1/C=C/C(=O)c1c(O)cc(C)oc1=O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PRGVIBXURHLHRW-AATRIKPKSA-N COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc(OC)c1OC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LRCLIDIMQAJTGZ-GQCTYLIASA-N COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)ccc1O chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HADRIPUQCHKWMA-FOCLMDBBSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(-c4cccc(Cl)c4)nn3)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WGMJVTZOBXBZJV-SFQUDFHCSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(-c4ccc(Cl)cc4)nn3)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +COXJFVAGYJDLQC-WUKNDPDISA-N Cc1cccc(-n2cc(COc3cccc(-n4c(/C=C/c5ccc(C#N)cc5)nc5ccccc5c4=O)c3)nn2)c1 chembl_34 6.0 gram-positive +HUBHRGONBZICKJ-FOCLMDBBSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(-c4cccc(C(=O)O)c4)nn3)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XNNBZPHERLIMML-QGOAFFKASA-N COc1ccc(-n2cc(COc3cccc(-n4c(/C=C/c5ccc(C#N)cc5)nc5ccccc5c4=O)c3)nn2)cc1 chembl_34 5.0 gram-positive +KSXDAKSGXXCPNT-FOCLMDBBSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(-c4cccc(F)c4)nn3)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PTWYTKBPWRSUDZ-SFQUDFHCSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MQQVPEPBOYOWKA-DTQAZKPQSA-N O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2)n1-c1cccc(OCc2cn(-c3cccc(F)c3)nn2)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VOQYWPKESCCGRI-ISLYRVAYSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(Cc4ccccc4)nn3)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LVQXKHYKMSQQTI-SAPNQHFASA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(Cc4ccc(Br)cc4)nn3)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OYCSPFXPDPIBKR-FOCLMDBBSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(Cc4cccc(Br)c4)nn3)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WBNZXPCPMBRGPZ-OBGWFSINSA-N COc1ccc(Cn2cc(COc3cccc(-n4c(/C=C/c5ccc(C#N)cc5)nc5ccccc5c4=O)c3)nn2)cc1 chembl_34 6.0 gram-positive +VKBUAOOWDZDHRY-SAPNQHFASA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(OCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XJXIFILRKFGCHQ-UHFFFAOYSA-N Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3ccc(O)cc3)nn2)c1 chembl_34 4.0 ['Benzodiazepine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VGOBYJLLHMYEOU-UHFFFAOYSA-N Cc1cc([N+](=O)[O-])ccc1-n1cc(COc2cccc(-n3c(C)nc4ccccc4c3=O)c2)nn1 chembl_34 4.0 acid-fast +ORJKFFROCNODHV-UHFFFAOYSA-N Cc1cnc(C)n1C1CCN(C(=O)c2ccc([N+](=O)[O-])o2)C1 chembl_34 5.0 acid-fast +LXZRELCDKFRBEY-UHFFFAOYSA-N Cc1cnc(-c2ccccc2)n1CC1CCN(C(=O)c2ccc([N+](=O)[O-])o2)C1 chembl_34 5.0 acid-fast +FCLFMVZFIIXFSW-UHFFFAOYSA-N CCCn1c(C)cnc1C1CN(C(=O)c2ccc([N+](=O)[O-])o2)C1 chembl_34 6.0 acid-fast +KCEDKRNEBYVUDA-UHFFFAOYSA-N Cc1cnc(CCNC(=O)c2ccc([N+](=O)[O-])o2)n1C1CCC1 chembl_34 5.0 acid-fast +AKDBFOIKYGTZCH-UHFFFAOYSA-N Cc1cnc(CC2CCN(C(=O)c3ccc([N+](=O)[O-])o3)C2)n1CC1CC1 chembl_34 5.0 acid-fast +QSKQBBKOYVMEEJ-UHFFFAOYSA-N Cc1cnc(C)n1C1CCCN(C(=O)c2ccc([N+](=O)[O-])o2)C1 chembl_34 4.0 acid-fast +DWXNENDIFZVRGB-UHFFFAOYSA-N Cc1cnc(-c2cccnc2)n1CCC1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1 chembl_34 4.0 acid-fast +SIQWGVHGEGOFTK-UHFFFAOYSA-N Cc1cnc(C2CCCO2)n1CC1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1 chembl_34 4.0 acid-fast +FTHSTBZYFNXEEM-UHFFFAOYSA-N Cc1cnc(Cc2ccccc2)n1CCNC(=O)c1ccc([N+](=O)[O-])o1 chembl_34 4.0 acid-fast +OHZYCVWUQCSPJA-UHFFFAOYSA-N Cc1cnc(CCNC(=O)c2ccc([N+](=O)[O-])o2)n1C1CCCCCCC1 chembl_34 5.0 acid-fast +ULMXNUOSWPHXHQ-YXVYOYNLSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BZFIVCVDDQEDSA-BLFSEWBXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QRVHNRLWVFMNRR-URSVIKJVSA-N CCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NAQYNOMOSHBALG-OPXTYIQCSA-N CCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QDBPYZPGRGZIAT-ITWWFVMWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NC2CCCCC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AZWHJJSVGPGANB-BSWYYRPZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NC2CCCC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GLVHFUZJFZVIPD-BSWYYRPZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccco2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BBKRFXAKONLBRP-WGGFZBAGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(Cl)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UMAWOSBGRNEYGX-BMUFRAICSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FVUWTAWRTNZZEW-WGGFZBAGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VAJRRXNJNDVGJD-BMUFRAICSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(C)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UZWMZYDXGZAPPY-QXLBMSCASA-N CCCCCCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HMYFFZMECBGTTB-HJJWPJEHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SZOLBORSXFINFG-DXLMBDEISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccccc2OC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DNZZXOPSGSRBSC-WGGFZBAGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JQGMKJHFFDPEFY-WGGFZBAGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2cccc(F)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BQUDYUWDNJQUOQ-AOQRQCKKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NC2CC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KIXCQGRZBDGHIH-OPXTYIQCSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCC(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XTEICDSYUSABLB-URSVIKJVSA-N CC#CNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +HBSCZUZHBCTKSE-LIENVMKCSA-N CCNC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CQUFMCOGSMDUOY-WGGFZBAGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(N)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VFAPLEFGWGMIRH-JNEIFLSHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(OC)c(OC)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XTENRAGUPFIVGD-HJJWPJEHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2cccc(OC)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NMDLMSUYWHNOEC-IMXUOQSISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VKECLYUKPXLBNJ-IMXUOQSISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccccc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZVSKQZPPTOXFSS-BLFSEWBXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCc2ccc(O)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PGBAXYYDYTYAPS-ONEISLCJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OCc2ccccc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SJTJMUNBIQXATN-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(OC)ccc54)nn3)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VHRIGDKSDLUTHV-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(Br)ccc54)nn3)cc12 chembl_34 5.0 [] [] [] acid-fast +IRZAOWIWJIECPF-ZONNCAFXSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)/C(=N/NC(N)=S)c5cc(OC)ccc54)nn3)cc12 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +QZQJSLUVYBHPBT-WUZYOQQESA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)/C(=N/OC)c5cc(OC)ccc54)nn3)cc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZZGMPNUNOFFBBR-RIHQVDFKSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)/C(=N/O)c5cc(OC)ccc54)nn3)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NHEYYHVNHSYJIG-OZMGXUMRSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)/C(=N/OC)c5cc(Br)ccc54)nn3)cc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CXISPAIQQHOORI-FMIFUCRQSA-N CCO/N=C1/C(=O)N(CCn2cc(COc3ccc4oc(-c5ccc(OC)cc5)c(C(=O)OCC)c4c3)nn2)c2ccc(Br)cc21 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GHHRAKMHWXSDBB-CDSHQWRTSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)/C(=N/O)c5cc(Br)ccc54)nn3)cc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KQFKPYLNUJVRPI-UHFFFAOYSA-N CCCSC(=S)c1c(C)nn(-c2ccccc2)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OGPZMFFPQZXXMU-UHFFFAOYSA-N CCCSC(=S)c1c(-c2ccc([N+](=O)[O-])cc2)nn(-c2ccccc2)c1O chembl_34 6.0 gram-positive +HLSKRDVDIWZYDM-UHFFFAOYSA-N CCCSC(=S)c1c(-c2ccc(C#N)cc2)nn(-c2ccccc2)c1O chembl_34 6.0 gram-positive +RPUCFABPPYDOTR-UHFFFAOYSA-N CCCSC(=S)c1c(-c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2)c1O chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JPEWRWMEKFVLGX-UHFFFAOYSA-N CCCSC(=S)c1c(-c2ccc(Br)cc2)nn(-c2ccccc2)c1O chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +VRJASGZVMJNHGI-UHFFFAOYSA-N CCCSC(=S)c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DANFXJZMLBYMIS-UHFFFAOYSA-N CCCSC(=S)c1c(-c2ccc(F)cc2)nn(-c2ccccc2)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OMQKEQOXUJTKBW-UHFFFAOYSA-N CCCSC(=S)c1c(-c2ccc(OC)cc2)nn(-c2ccccc2)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KYFIVTRYFZXPLI-UHFFFAOYSA-N CCCSC(=S)c1c(-c2ccc(C)cc2)nn(-c2ccccc2)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AQKKMVQSJUDRNA-UHFFFAOYSA-N CCCSC(=S)c1c(-c2ccccc2)nn(-c2ccccc2)c1O chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +KAXQOERWJSLCDO-UHFFFAOYSA-N CCCSC(=S)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1O chembl_34 6.0 gram-positive +PIFQXDRSCRIYFW-UHFFFAOYSA-N CCCSC(=S)c1c(C)nn(-c2ccc(C#N)cc2)c1O chembl_34 6.0 gram-positive +JUTOFOZJZYDMNT-UHFFFAOYSA-N CCCSC(=S)c1c(C)nn(-c2ccc(Br)cc2)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KFPXXHYMVYDPJC-UHFFFAOYSA-N CCCSC(=S)c1c(C)nn(-c2ccc(Cl)cc2)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WYKGQPMHTOWAKS-UHFFFAOYSA-N CCCSC(=S)c1c(C)nn(-c2ccc(F)cc2)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SIVOHXDUOOJVGC-UHFFFAOYSA-N CCCSC(=S)c1c(C)nn(-c2ccc(OC)cc2)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SWDGNIJLNOIDAU-UHFFFAOYSA-N CCCSC(=S)c1c(C)nn(-c2ccc(C)cc2)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GUBKPIOORKGPSN-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(O)c1C(=S)Sc1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +POFZUPFZBOQGKB-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(O)c1C(=S)SCc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZPNRWTVHXKDASD-UHFFFAOYSA-N CCCCSC(=S)c1c(C)nn(-c2ccccc2)c1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VLLNRLXXEFAVHS-UHFFFAOYSA-N C=CCSC(=S)c1c(C)nn(-c2ccccc2)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HZPMNLCFIZYGSJ-UHFFFAOYSA-N CCSC(=S)c1c(C)nn(-c2ccccc2)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OHTCXYVSQWKOTP-UHFFFAOYSA-N CSC(=S)c1c(C)nn(-c2ccccc2)c1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UVUCVEBEFMDUMJ-UHFFFAOYSA-N CCN(CC)CC1=C(Cl)c2cc(F)ccc2SC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GWVRIRRTLJUJPU-UHFFFAOYSA-N Fc1ccc2c(c1)C(Cl)=C(CN1CCCCC1)CS2 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QPWDKXAYPNFYQZ-UHFFFAOYSA-N Fc1ccc2c(c1)C(Cl)=C(CN1CCCC1)CS2 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GQDWYXQEJDKZCZ-UHFFFAOYSA-N CN1CCN(CC2=C(Cl)c3cc(F)ccc3SC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CMFMQEDWPYXJGP-UHFFFAOYSA-N CCN(CC)CC1=C(Cl)c2cc(Cl)ccc2SC1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FEUVKOARQFKQCM-UHFFFAOYSA-N ClC1=C(CN2CCCC2)CSc2ccc(Cl)cc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PKQNFBBOTBIUBJ-UHFFFAOYSA-N CN1CCN(CC2=C(Cl)c3cc(Cl)ccc3SC2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AJYVOJWORGDCFP-UHFFFAOYSA-N CCN(CC)CC1=C(Cl)c2cc(Br)ccc2SC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CHFPADKPTLQDQP-UHFFFAOYSA-N ClC1=C(CN2CCCCC2)CSc2ccc(Br)cc21 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +GYIBFTPEDNYHOF-UHFFFAOYSA-N ClC1=C(CN2CCCC2)CSc2ccc(Br)cc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SAUSPWXORCQASO-UHFFFAOYSA-N CN1CCN(CC2=C(Cl)c3cc(Br)ccc3SC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HBSFLAZVFMNHJL-UHFFFAOYSA-N CCN(CC)CC1=C(Cl)c2cc(C)ccc2SC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YVWMVWNJUIUYPU-UHFFFAOYSA-N Cc1ccc2c(c1)C(Cl)=C(CN1CCCCC1)CS2 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +ABZGFDSBKNBTLX-UHFFFAOYSA-N Cc1ccc2c(c1)C(Cl)=C(CN1CCN(C)CC1)CS2 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CEVUDKFDKITHOL-UHFFFAOYSA-N Fc1ccc2c(c1)C(Cl)=C(Cn1ccnc1)CS2 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QBCOCGWYKOLWOH-UHFFFAOYSA-N Fc1ccc2c(c1)C(Cl)=C(Cn1cncn1)CS2 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LNLLPZGDINYHLV-UHFFFAOYSA-N CC(C)N(CC1=C(Cl)c2cc(F)ccc2SC1)C(C)C chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +ACEADNZWRAFALA-UHFFFAOYSA-N CC(C)NCC1=C(Cl)c2cc(F)ccc2SC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +URILDGKPQIVOCS-UHFFFAOYSA-N ClC1=C(Cn2ccnc2)CSc2ccc(Cl)cc21 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GSKADZQHTQTZGK-UHFFFAOYSA-N ClC1=C(Cn2cncn2)CSc2ccc(Cl)cc21 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LQXWCKXWJNNRPZ-UHFFFAOYSA-N CC(C)N(CC1=C(Cl)c2cc(Cl)ccc2SC1)C(C)C chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +XWCDDKNNMGIHLW-UHFFFAOYSA-N CC(C)NCC1=C(Cl)c2cc(Cl)ccc2SC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HCUIJYZSJKWLCP-UHFFFAOYSA-N ClC1=C(Cn2ccnc2)CSc2ccc(Br)cc21 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AVHYZIJICIYDCB-UHFFFAOYSA-N CC(C)N(CC1=C(Cl)c2cc(Br)ccc2SC1)C(C)C chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +QWDLMQGCUBHCFC-UHFFFAOYSA-N CC(C)NCC1=C(Cl)c2cc(Br)ccc2SC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NBBGHADNMPMHST-UHFFFAOYSA-N O=C1CCSc2ccc(F)cc21 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OKHUUKHZUNKSQA-UHFFFAOYSA-N O=C1CCSc2ccc(Cl)cc21 chembl_34 5.0 [] [] [] fungi +SBNPYDJTVGRDAA-UHFFFAOYSA-N O=C1CCSc2ccc(Br)cc21 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BYWVVMGBFKFYMY-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)CCS2 chembl_34 5.0 [] [] [] fungi +OAEBKLVLCWGKQC-UHFFFAOYSA-N O=CC1=C(Cl)c2cc(F)ccc2SC1 chembl_34 4.0 [] [] [] fungi +DJCRJCROFFNHCT-UHFFFAOYSA-N O=CC1=C(Cl)c2cc(Cl)ccc2SC1 chembl_34 4.0 [] [] [] fungi +YOXVABJVWLJOEO-UHFFFAOYSA-N O=CC1=C(Cl)c2cc(Br)ccc2SC1 chembl_34 4.0 [] [] [] fungi +UJONWEKRQCUSIV-UHFFFAOYSA-N Cc1ccc2c(c1)C(Cl)=C(C=O)CS2 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BLVKDQDLFVEEEC-UHFFFAOYSA-N ClC1=C(Cn2cncn2)CSc2ccc(Br)cc21 chembl_34 4.5 [] [] ['Alkaloids'] fungi +BWOKFZBDKGWRCQ-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]c(CN3CCN(c4ccc(F)cc4)CC3)nc2c1 chembl_34 3.0 3.0 3.0 fungi +AICMNKVHNXKWSF-UHFFFAOYSA-N CC1=NN(Cc2nc3cc([N+](=O)[O-])ccc3[nH]2)C(=O)C1 chembl_34 3.0 3.0 fungi +KYNZFJOQPUXMQG-UHFFFAOYSA-N CC1=NN(Cc2nc3ccccc3[nH]2)C(=O)C1 chembl_34 3.5 3.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FOUSVCFNJYZCPV-UHFFFAOYSA-N Cc1c(NCc2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)n(-c2ccccc2)n1C chembl_34 3.0 3.0 3.0 fungi +UDDKKSYJXXGONM-UHFFFAOYSA-N Cc1c(NCc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C chembl_34 3.5 3.0 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IZZFRZLQBPKKPX-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]c(CNc3c([N+](=O)[O-])ccc4ncccc34)nc2c1 chembl_34 3.5 3.0 3.0 gram-positive +LWMLAIQLONRAED-UHFFFAOYSA-N O=[N+]([O-])c1ccc2ncccc2c1NCc1nc2ccccc2[nH]1 chembl_34 3.5 3.0 3.0 gram-positive +ANAFRYDVQVXZDP-XQNSMLJCSA-N COc1ccc2c(c1)CCC/C2=N\NCc1nc2cc([N+](=O)[O-])ccc2[nH]1 chembl_34 3.0 fungi +XWSRPGXBCHVRQJ-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1NCc1nc2ccccc2[nH]1 chembl_34 3.0 [] [] ['Alkaloids'] fungi +CKSMOIQLCLKTDI-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]c(CNc3nc(-c4ccccc4)cs3)nc2c1 chembl_34 3.0 fungi +MNGRQILHUWYOTG-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]c(CNc3nc4ccc(F)cc4s3)nc2c1 chembl_34 3.0 fungi +SCBPIOYTCLXOJE-UHFFFAOYSA-N Fc1ccc2nc(NCc3nc4ccccc4[nH]3)sc2c1 chembl_34 4.0 3.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ADQLURVXCNTEQL-XQNSMLJCSA-N COc1ccc2c(c1)CCC/C2=N\NCc1nc2ccccc2[nH]1 chembl_34 3.0 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RBCBZIXFWYWXAB-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NCc2nc3cc([N+](=O)[O-])ccc3[nH]2)s1 chembl_34 3.0 fungi +BDDREKAOJCAEMC-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NCc2nc3ccccc3[nH]2)s1 chembl_34 3.0 3.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OFYCCAJFLXMBKD-UHFFFAOYSA-N Cc1cc(=O)n2nc(CC(=O)c3ccccc3)nc2[nH]1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VRDQYUNDHHXYJA-UHFFFAOYSA-N Cn1ncnc2c(=O)[nH]nc1-2 chembl_34 5.0 5.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XCUMGPCIJRQKOH-UHFFFAOYSA-N COc1nnc2nn(C)cnc1-2 chembl_34 2.0 2.0 2.0 [] [] ['Alkaloids'] gram-positive +DZKOKXZNCDGVRY-UHFFFAOYSA-N C1SSCSSS1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +NMUSYJAQQFHJEW-KVTDHHQDSA-N Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 chembl_34, coadd_03_01-02-2020, spark 6.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +WQAHCFFHBFQTRE-UHFFFAOYSA-N COc1c(O)cc(CCN)c2c1SSSSS2 chembl_34 7.0 7.0 4.5 [] [] ['Alkaloids'] gram-positive +RFYOMFHIKWGPEC-RRKCRQDMSA-N CN1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +LCABDMYFXTZXMI-UHFFFAOYSA-N C1SCSSCS1 chembl_34 4.0 [] [] ['Amino acids and Peptides'] fungi +LAXMDGYCWFDADP-UHFFFAOYSA-N O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)C1CCC2(CC1)CC2 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +ZHGLJIJOTQBUJK-UHFFFAOYSA-N O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)C1CC2CCC1C2 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VZGTYXNAGBMYGD-UHFFFAOYSA-N CC1(C)CCC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SWFPIGBOYVHBIZ-UHFFFAOYSA-N O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)C1CCCC(C(F)(F)F)C1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +WFCZOYREXFSPGA-UHFFFAOYSA-N CC1CCCC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IOQFLVZDQRVGFW-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3ccccc3s2)CC(C)(C)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IJNBVFADIFQQDL-UHFFFAOYSA-N CC12CC3CC(C)(C1)CC(C(=O)Nc1nc4ccc(OC(F)(F)F)cc4s1)(C3)C2 chembl_34 6.0 [] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +JQCVAVSAPPEKPH-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3c(F)cc(F)cc3s2)CC(C)(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZBJLZOPFSXBZQP-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3c(F)cccc3s2)CC(C)(C)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XLIYZAZOULZHQP-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3cc(Cl)cc(Cl)c3s2)CC(C)(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QJGQFNPAENAZET-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3cc(F)cc(F)c3s2)CC(C)(C)C1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +IBBJZOBHBHVKKO-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3cc(F)ccc3s2)CC(C)(C)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NLJWGMYYULUAFJ-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC(C)(C)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WSJVSSXUMVRWEQ-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3ccc(F)cc3s2)CC(C)(C)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WHTZQNMSLBORFW-UHFFFAOYSA-N COc1ccc2nc(NC(=O)C3CC(C)CC(C)(C)C3)sc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CRCIJIKCRIRANW-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3cccc(F)c3s2)CC(C)(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AQLWEJYYQXWTIN-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3cccc(O)c3s2)CC(C)(C)C1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +LZXXTLDJWGTTHX-UHFFFAOYSA-N CC1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CCCCC1 chembl_34 5.0 [] [] [] acid-fast +VXBBGIDGHWHFDQ-UHFFFAOYSA-N CC1(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CCCCCC1 chembl_34 6.0 [] [] [] acid-fast +GALJCEIVKQSVSP-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4cc(Br)ccc4s3)(CCC1)C2 chembl_34 6.5 [] [] [] acid-fast +KHJLLQYNCQNVKV-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4cc(Cl)cc(Cl)c4s3)(CCC1)C2 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +KXQNRKFWTRRIOT-UHFFFAOYSA-N Cc1cc(C)c2sc(NC(=O)C34CCCC(C)(CCC3)C4)nc2c1 chembl_34 7.0 [] [] [] acid-fast +NSDXNZGBENRCOO-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4cc(F)cc(F)c4s3)(CCC1)C2 chembl_34 7.0 [] [] [] acid-fast +SRADVLNTYIHOQX-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4c(F)cc(F)cc4s3)(CCC1)C2 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +BDWCXCKIIUFEGN-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4ccc(Br)cc4s3)(CCC1)C2 chembl_34 6.0 [] [] [] acid-fast +SVXQAVCWYQVOEL-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4ccc(Cl)cc4s3)(CCC1)C2 chembl_34 6.0 [] [] [] acid-fast +SFRGUCMGNCYXMH-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)(CCC1)C2 chembl_34 6.0 [] [] [] acid-fast +DJVRLBSDVPLXGU-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)(CCC1)C2 chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +AWXOMXZGBCOYRJ-UHFFFAOYSA-N CC12CC3CC(C)(C1)CC(C(=O)Nc1nc4ccccc4s1)(C3)C2 chembl_34 6.0 ['Clovane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +IUYCRBYBLXZBLK-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3c(Cl)cccc3s2)CC(C)(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CNXZFQVJORMJKX-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3c(F)cc(Br)cc3s2)CC(C)(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZBYCNBYEYWRADI-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3ccc(OC(F)F)cc3s2)CC(C)(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XVGGFWWZXXVBJO-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)(CCC1)C2 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ZMJSCBIFHXDJRW-UHFFFAOYSA-N CC12CCCC(C(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)(CCC1)C2 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +QXUOVFNBNKFRES-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)CC(C)(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RRKUGRDUAQAPQQ-UHFFFAOYSA-N CC1CC(C)CC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JAEMOXLUSZYPQQ-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3c(F)c(F)c(F)cc3s2)CC(C)(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XGDFSTRJWJEPKI-UHFFFAOYSA-N Cc1cc(C)c2sc(NC(=O)C3CC(C)CC(C)(C)C3)nc2c1 chembl_34 7.0 ['Illudalane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +WQYBWHRVRJWCOS-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3ccc(Br)cc3s2)CC(C)(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QILCXBIXMCKMRC-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC(C)(C)C1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +NTFMEXKSFNJAHD-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3ccc(SC(F)(F)F)cc3s2)CC(C)(C)C1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +RZQXPJLVEWYXQA-UHFFFAOYSA-N O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)C1CCCCC1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +PWTXCAMDQQYPCZ-UHFFFAOYSA-N O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)C1CCCCCC1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FPSRQAMOGQAEDV-UHFFFAOYSA-N O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)C1CCCC2(CC2)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CJZHRQIAVOLYKV-UHFFFAOYSA-N CC1(C)CCCC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)C1 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +ARLXIRHKHHPWRI-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3cc(Br)ccc3s2)CC(C)(C)C1 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +FJBMFFFOSCWZTA-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3cc(C(F)(F)F)ccc3s2)CC(C)(C)C1 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +BRCAHPHDWIEXSJ-UHFFFAOYSA-N CC1CC(C(=O)Nc2nc3ccc(N(C)C)cc3s2)CC(C)(C)C1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +WIIDCFZCTGOZCQ-UHFFFAOYSA-O Cc1c(O)cc(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1C chembl_34 6.0 6.0 gram-positive +ZWRRXPAFWUOXQQ-HBKJEHTGSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1ccccc1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CUBQZQFTMJVLEW-BEQMOXJMSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1ccc(C)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CUWZSRBMRXDCDE-HMMKTVFPSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1ccc(F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SBZLTHHRGPYMMC-FCXRPNKRSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4cc(Cl)cc(Cl)c4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RVWAHKZAUYGLKF-UTLPMFLDSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4cccc(C(F)(F)F)c4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MCJHXQRPATUTMP-HBKJEHTGSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4ccccc4C)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1ccccc1C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FYTDOHIRFVYPRS-HBKJEHTGSA-N COc1ccccc1NC(=O)COc1ccc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4ccccc4OC)c(OC)c3)[nH]n2)cc1OC chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LLYPTNJTSNRHQC-HBKJEHTGSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)NCc4ccccc4)c(OC)c3)[nH]n2)ccc1OCC(=O)NCc1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LOJSTXQDSZENAU-JOBJLJCHSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)Nc4cccc(C(C)=O)c4)c(OC)c3)[nH]n2)ccc1OCC(=O)Nc1cccc(C(C)=O)c1 chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KNSWVMSBMPQCKL-FCXRPNKRSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)NC45CC6CC(CC(C6)C4)C5)c(OC)c3)[nH]n2)ccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] gram-positive +KLNAUPKBQKDWME-KQYGGWGSSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)N[C@H](C)c4ccccc4)c(OC)c3)[nH]n2)ccc1OCC(=O)N[C@H](C)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KLNAUPKBQKDWME-NYMJLWFWSA-N COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)N[C@@H](C)c4ccccc4)c(OC)c3)[nH]n2)ccc1OCC(=O)N[C@@H](C)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GSTCPEBQYSOEHV-QNDFHXLGSA-N O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HDHMNJJGKXBDEV-UHFFFAOYSA-N Cc1ccc(NC(C)c2c(O)c3ccccc3oc2=O)cc1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JBAVFVKIGRGNEF-UHFFFAOYSA-N CC(Nc1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O chembl_34 5.0 5.0 gram-positive +QGVBSJFCVJFBMV-SXAUZNKPSA-N COc1c2cc(C)cc1n1cc(ccc3cn(c4cc(C)cc(c4OC)n4cc(ccc5cn2c2ccccc52)c2ccccc24)c2ccccc32)c2ccccc21 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KDZHRPHYQFUEQJ-UHFFFAOYSA-N Oc1ccc2cc(Br)ccc2c1-c1c[nH]c2ccccc12 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VXJNJDWDWZLEBV-UHFFFAOYSA-N Oc1ccc2ccccc2c1-c1c[nH]c2ccc(F)cc12 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XXCLVDBLJICORA-UHFFFAOYSA-N COc1cccc2c1OCC(c1nnn(Cc3cn(Cc4ccccc4)nn3)n1)=C2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GNSQAPWNPGBIMD-CIJDEGAQSA-N COc1ccc(C(=O)N2CCN(/N=C/c3ccc(-c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)cc3)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +TUURKNFBIXPFGZ-NLYVKMQASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5cnccn5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +PHOHXTMQLDKAQD-IEJUQREYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5cccs5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ANDUTDVDSBRDGR-PBXRIBHISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccccn5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ROWYXERVPJFIMK-RXKJZGMASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5cccnc5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +FZVNIUYYYJLMAE-CRQQIFMHSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccncc5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +NKHYKMOZLJJKJB-IEJUQREYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccco5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +TYWVWOJTIFYLOC-NIVXUIPCSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccccc5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VEMRNICECSHWKS-BXPUGBIQSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(C)=O)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +HZKGCLUIEXAXTB-SCRDLHCBSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCS(=O)(=O)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SZCJIRVBHPKKFD-SCRDLHCBSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CC[S+]([O-])CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 gram-positive +FGXRKEUBTKXEQK-ZAHDWXQSSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WELXKWJIPVYVFY-XYGFXTTESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCCCC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WTKUFTBWFFAIHT-SCRDLHCBSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HGBZTGKVRUSIRK-SCRDLHCBSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCOCC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +PSORBNBGESFMQN-XYGFXTTESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +UWEIHDVVDPTERT-DRQPSCMVSA-N C#CCN1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1 chembl_34 7.0 [] [] [] gram-positive +BRCJLZKLTKQIAE-DRQPSCMVSA-N C=CCN1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VXYWDHBGYDTNCM-NSEXZMKTSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(Cc5ccccc5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +QAMNTBZVGDCONF-XYGFXTTESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(S(C)(=O)=O)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FOTNXRWSLBLQEI-RBOCJAQVSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)CN)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KUTCWJDPJBXDRT-DSLAYPBOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)CO)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +UQRIZHDVAVRWIG-HRMYGOSUSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)N(C)C)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SNVVQKSCTCIFHP-MXIJQWEVSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)C(F)(F)F)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +HJHOWHFJBQZVTC-PXGAOIJESA-N COC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SPPMTELTLYJWIS-HRMYGOSUSA-N CCC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +XQDORGFRNXIZHR-MLCSCPQYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccc(Br)cc5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZRUSBFRQXOVSSZ-MLCSCPQYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccc(Cl)cc5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WYHYPGRQQAKNII-MLCSCPQYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +QIAQKMXTAWZHPU-TZKLJCHTSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WFESPNGJAYUJAK-CIJDEGAQSA-N COc1cccc(C(=O)N2CCN(/N=C/c3ccc(-c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)cc3)CC2)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WYFVLDIDPNFQHQ-XHTVJODVSA-N COc1ccccc1C(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RPDVFFALGUJAPM-UHFFFAOYSA-M S=C([S-])N1CCCCC1.[Na+] chembl_34 6.0 gram-negative +KAPVVZCIKRASLC-UHFFFAOYSA-M S=C([S-])N1CCCC1.[Na+] chembl_34 6.0 gram-negative +ZCVJLQSBJNPBQE-UHFFFAOYSA-L S=C([S-])N1CCN(C(=S)[S-])CC1.[Na+].[Na+] chembl_34 5.0 gram-negative +MMYWVNWUTIEEIP-UHFFFAOYSA-M CCCCCCNC(=S)[S-].[Na+] chembl_34 5.5 gram-negative +DVHOMPKWTYENNE-UHFFFAOYSA-M S=C([S-])N1CCOCC1.[Na+] chembl_34 5.0 gram-negative +QEXSIPMRPUULGY-UHFFFAOYSA-M CCCCCCN(CCCCCC)C(=S)[S-].[Na+] chembl_34 5.0 gram-negative +LAHATCIHENQQOP-UHFFFAOYSA-M CCCCCCCCN(CCCCCCCC)C(=S)[S-].[Na+] chembl_34 6.0 gram-negative +RZQJVKQGWLXJQX-UTEYXLGRSA-N CCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCc3cc4ccc5cccc6ccc(c3)c4c56)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34 6.0 5.0 [] [] [] gram-positive +KEVGZJMVUYXUMC-QKOPAVOMSA-N CCCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Carbohydrates'] gram-positive +GMKKYGMZPJKEPY-QKOPAVOMSA-N CCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](OCCCCCCC)[C@H]2N)[C@@H](N)C[C@H]1N chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Carbohydrates'] gram-positive +JCSIZAAVTCADQS-HQAJMJLKSA-N CC(C)CCCCC(C)CCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1OCCC(C)CCCCC(C)C chembl_34 5.0 5.0 [] [] [] gram-positive +XFFVQOKTOHVMCE-IITNASBQSA-N CC(C)CCCCC(C)CCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCC(C)CCCCC(C)C)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34 6.0 6.0 [] [] [] gram-positive +JTYSVGMLGXVYGS-MRUDNGBMSA-N CCCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OBAFTYQCPDUFRD-SMHMMCSPSA-N CCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VEXFUECDWDJBRV-IRAIGEJKSA-N CCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Carbohydrates'] gram-positive +OTGLRSUGHXOOFS-JQGYJCLESA-N CCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MDTKFTGBBVZJOA-ZQYDOSOMSA-N CCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1N chembl_34 5.0 4.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +WMAGAPQSNGYLRC-JBWIVTRYSA-N CCCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ZVTSAQMALSCHRH-UTEYXLGRSA-N CCCCCCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](OCCCCc3cc4ccc5cccc6ccc(c3)c4c56)[C@H]2N)[C@@H](N)C[C@H]1N chembl_34 6.0 5.0 [] [] [] gram-positive +MZVZVZNOMLOTQV-ITRADPEYSA-N CCCCCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +QNVGVJCLBKGYIY-QPKWBWRMSA-N CCCCCCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1N chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +XZZVOQKBPDAPKO-DYCVRASFSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N2C(=O)[C@H](CNC(=O)[C@@H](CNC(=O)/C=C/NC(=O)/C=C/C=C/CCC/C=C/CC[C@@H](C)O)NC1=O)NC2(C)C chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZYRPJWFPEVMJTO-JSTHVSKWSA-N CC(C)C[C@@H]1NC(=O)CN2C(=O)[C@H](CNC(=O)[C@@H](CNC(=O)/C=C/NC(=O)/C=C/C=C/CCC/C=C/CC[C@@H](C)O)NC1=O)NC2(C)C chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UVCCQAFMWBXIIY-UHFFFAOYSA-N O=C1N/C(=N\O)C(c2ccc(O)c([N+](=O)[O-])c2)=C1c1ccccc1 chembl_34 6.0 6.0 gram-positive +DXLZRQAGTAGXJY-UHFFFAOYSA-N O=C1N/C(=N\O)C(c2ccccc2)=C1c1ccc(O)c([N+](=O)[O-])c1 chembl_34 6.0 6.0 gram-positive +PXKRDHDWALYKMB-UHFFFAOYSA-N O=C1N/C(=N\O)C(c2ccc(O)c([N+](=O)[O-])c2)=C1c1ccc(O)c([N+](=O)[O-])c1 chembl_34 6.0 6.0 gram-positive +LSXYUYXMNIJERR-UHFFFAOYSA-N O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1ccc(O)c([N+](=O)[O-])c1 chembl_34 6.0 6.0 gram-positive +SJEHNUWSINDREU-JXJIJQSDSA-N CO[C@H]1/C=C/CCCCC[C@@H](C)OC(=O)/C=C\C=C\C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C=C/C=C\C[C@H](O)C1 chembl_34 7.0 8.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +YMTVOMWYIOREGF-PDCYHRRVSA-N C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C[C@@H]2O[C@@H]2/C=C/[C@@H](O)C/C=C/C=C\C(=O)O1 chembl_34 8.0 8.0 8.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +ICQSKMCOEYNHHW-CSCRWWNNSA-N CCC(C)CC(C)CCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C chembl_34 4.5 4.5 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ASKJUGVPESKJDD-YNEMRZIYSA-N CCC(C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C chembl_34 5.0 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BMFITMZQTXTVTH-AUYSWKLHSA-N CCC(C)CC(C)CCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 8.0 8.0 [] [] ['Amino acids and Peptides'] gram-positive +XSDQAINHEGVCGQ-UJFCRIMHSA-N CCC(C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 8.0 8.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BMMGKKOOKSVEEE-IWORHSITSA-N CCC(C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 8.0 8.0 [] [] ['Amino acids and Peptides'] gram-positive +HUEUKSNRFPKEMR-TZHNDDHVSA-N C[C@@H]1CCCCC/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 7.0 8.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +CZSPLEVIVZNWLV-CKRZXURPSA-N C[C@@H](O)CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O chembl_34 5.0 5.0 ['Resolvin Es'] ['Eicosanoids'] ['Fatty acids'] gram-positive +VVRKWIBFHMTNFW-BIROEPKFSA-N C[C@@H]1CCC[C@@H](O)/C=C/[C@@H]2O[C@@H]2C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 chembl_34 5.0 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +NRAXHZVAYZPXKQ-SQZKRGSRSA-N C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)[C@H](O)/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 chembl_34 5.5 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +NRAXHZVAYZPXKQ-GUKWSZGJSA-N C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)[C@H](O)/C=C\C=C\[C@H](O)C/C=C/C=C\C(=O)O1 chembl_34 7.0 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UQNCGCXJBSIIMN-IGBKQKSXSA-N C/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +FUMAXLLHKQEGOH-FLPFEDPUSA-N C/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)C(C)C)[C@@H](O)[C@H]1O chembl_34 5.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-negative +SATIISJKSAELDC-JXMWOSDCSA-N CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2C[C@@H](O)CN2C1=O chembl_34 5.0 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +UXWOXTQWVMFRSE-PUXWVVMRSA-N C[C@@H]1C/C=C2\SC[C@@H](NC(=O)c3coc(n3)C[C@@H](O)C[C@H](O)/C=C/C=C/CNC2=O)C(=O)O1 chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LGLUNKKVFSUDLD-GDIHKUFPSA-N C[C@@H]1O[C@](C)(C(=O)O)O[C@H]1/C=C/C=C/C=C/C(=O)O[C@H]1CC[C@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)C(=O)[C@H](O)[C@](C)(O)C4)O[C@@H]1C chembl_34 6.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SBGGQXGOQWLPLU-UUZCITPASA-N C[C@@H]1O[C@](C)(C(=O)O)O[C@H]1/C=C/C=C/C=C/C(=O)O[C@H]1CC[C@H](c2ccc3c(c2O)C(=O)c2cc(O)c4c(c2C3=O)C(=O)[C@H](O)[C@](C)(O)C4)O[C@@H]1C chembl_34 6.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BWKMKQPPVILFDF-LVIFVNNOSA-N COC(=O)[C@@]1(C)O[C@@H](C)[C@H](/C=C/C=C/C=C/C(=O)O[C@H]2CC[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)[C@H](O)[C@](C)(O)C[C@@]4(O)C=C3)O[C@@H]2C)O1 chembl_34 6.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NBMOVCYIGUDQJE-UHFFFAOYSA-N [O-][n+]1c2cccc(O)c2[n+]([O-])c2cccc(O)c21 chembl_34 6.0 gram-positive +KJYPAIRTXRKKHG-UHFFFAOYSA-N Cc1cc(=O)[nH]c2c1C(=O)c1c(C)cc(=O)n(C)c1C2=O chembl_34 5.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +WVPWAWQSZCUQGO-RBUKOAKNSA-N CC[C@]1(O)C[C@@]2(O)c3c(c(C)cc(=O)n3C)C(=O)c3c(C)cc(=O)n1c32 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SYJMTTDAMXRJRO-ZWKOTPCHSA-N Cc1cc(=O)n(C)c2c1C(=O)c1c(C)cc(=O)n3c1[C@@]2(O)C[C@]3(C)O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KPPRNTDADGSPJP-IAYCHWBBSA-N C=C(NC(=O)C(=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(N)=O)CC(=O)c2nc-3oc2C)n1)C(N)=O chembl_34 8.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OQAOHXRUMXWDLQ-MCNNVLMOSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C/C)c2nc(cs2)C(=O)N[C@H]2C[C@H](O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SC[C@H](NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O chembl_34 7.5 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DROIQAZXWQSTHE-XCROBOHXSA-N CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H](NC1=O)c1ccc(cc1)O[C@H](C)[C@@](O)(CO)/C=C\C(=O)NCC(=O)O2 chembl_34 5.0 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +UJGOPUMKVFREMX-GCBNHMNPSA-N C[C@@H]1CCC/C=C/[C@@H]2O[C@@H](C/C=C\C=C\[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O chembl_34 8.0 8.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +AOMUHOFOVNGZAN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)N(CCO)CCO chembl_34 8.0 8.0 7.0 ['N-acyl ethanolamines (endocannabinoids)'] ['Fatty amides'] ['Fatty acids'] gram-positive +RTNLIRWEBFXHOU-YTEIOAJYSA-N C[C@@H]1CCC/C=C/[C@@H]2O[C@H](C[C@@H](O)C/C=C\C=C\[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C/C=C\C(=O)O1)[C@H]2O chembl_34 8.0 8.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +FPOOHFGLFKYUON-OBQYAXQJSA-N C/C(C=O)=C/CC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O chembl_34 5.0 [] ['Meroterpenoids'] ['Terpenoids'] gram-positive +VFXDQLBBKLSXJV-SNVBAGLBSA-N CC1(C)OC2=C(C[C@H]1Cl)C(=O)c1c(O)cc(O)cc1C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +KHMPPAOMVRXPHR-DCRMPLLGSA-N CC(C)=CCC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O chembl_34 5.0 [] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +MHXKMAAKEHGISP-MROKOONJSA-N CC1=CC[C@@H]2[C@H]3/C(O)=C/C(=O)[C@@H](C)C(=O)O[C@H](C)/C=C/C=C\[C@@H](C)[C@H]3C=C[C@H]2C1 chembl_34 7.0 5.0 ['Macrolide lactams'] ['Macrolides'] ['Polyketides'] gram-positive +BAVQXBXBCIDJKT-UHFFFAOYSA-N CCCC1(O)CC(=O)c2c(Cc3cc(=O)cc(O)o3)cccc2O1 chembl_34 5.5 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +NHBSPDCGDJCFKE-IHKNBOBLSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O chembl_34 6.5 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +GQZJMUMSSGCVFS-IRFLANFNSA-N Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O chembl_34 6.5 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +CZNFTPRZWJXQTE-TVVZDBQFSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(C)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] chembl_34 5.0 gram-positive +KKFYHXQSRKWLLL-GGYAFDJOSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(C=O)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] chembl_34 5.5 gram-positive +GRVIKFGPGUQNHQ-GGYAFDJOSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(CO)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] chembl_34 6.0 5.5 gram-positive +WXINYBSBDLMHLF-GGYAFDJOSA-N COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(CO)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)N chembl_34 6.0 5.5 ['Spirotetronate macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WSUGGLXIPUHOSG-QOMLVTEJSA-N CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@@H]5NC(=O)C(=C5O)C(=O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C chembl_34 6.0 ['Macrocyclic tetramic acids'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XNGBJDLMUPRCRQ-RZPXPXBVSA-N CC(=O)[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@H]5C(O)=C(C(=O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C)C(=O)N5C chembl_34 4.0 ['Macrocyclic tetramic acids'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UTWDMPPHISLGRO-CJEQHTDJSA-N CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4/C=C/CC(=O)NCCC[C@H]5C(O)=C(C(=O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C)C(=O)N5C chembl_34 6.0 ['Macrocyclic tetramic acids'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HIPSNFOZALDAFW-VNGSDCAESA-N CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4/C=C/CC(=O)NCCC[C@@H]5NC(=O)C(=C5O)C(=O)/C=C/[C@@H]4C[C@@H]3[C@H]2C[C@H]1C chembl_34 6.0 ['Macrocyclic tetramic acids'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YISFZLVLAPMPOH-KGSXXDOSSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(O)c(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SKDOTZXKWCZSIK-BOFKSZNZSA-N CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)ccc1O chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NFOZDILTJCAYND-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc(Cl)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XJSNBPJINGRLAM-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc(Br)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZKFLTJPUAQTMAX-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc(I)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AIVILEXOFUBUOU-WUXSZAGVSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCC(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCC(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCC(C(=O)CCCN)[C@@H](Cc1ccccc1)C(N)=O chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UTQGFFRHIIAEKM-GEURENJXSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCC(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCC(C(=O)CCCN)[C@@H](Cc1ccccc1)C(N)=O chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +URLFMDFJNNJXRG-HDXMDBOXSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCC(C(=O)CCCN)[C@@H](Cc1ccccc1)C(N)=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RLDQMULQHYIWAU-YKIMTJKASA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(N)=O chembl_34 6.0 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KVCRRDRLIXJNAP-PXLJZGITSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(N)=O chembl_34 6.0 5.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +ONWOXNVCRFJPKG-PMERELPUSA-N CCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(N)=O chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +XCJTVSHGQPDYTM-LQJZCPKCSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(N)=O chembl_34 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +JWQHTLMBGRPMQL-HJENIEFXSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(N)=O chembl_34 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JEMFUKCYMBGBKG-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1c2ccccc2c2ccccc21)c1ccc(F)cc1F chembl_34 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GFGPYFDHPQYVJR-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1c2ccccc2c2ccc(Br)cc21)c1ccc(F)cc1F chembl_34 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JHFPNEAXBYRJBX-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1c2ccccc2c2cc(Br)ccc21)c1ccc(F)cc1F chembl_34 5.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GXRVBKPKRUTVPV-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1ccc(F)cc1F chembl_34 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HQYABZFSDSSZSJ-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1c2ccccc2c2cc(I)ccc21)c1ccc(F)cc1F chembl_34 5.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OMYJNQYEQHCFRS-UHFFFAOYSA-N CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZMHMTRVDAVNNIV-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1ccc(Cl)c(Cl)c1 chembl_34 5.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CIQPRVUOEXGWGG-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1ccc(F)cc1 chembl_34 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZCDJTTHBBXRGNR-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)c1ccc(Cl)cc1 chembl_34 5.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CFZXJGXBBZKOGL-UHFFFAOYSA-N Cc1ccc(C(O)(Cn2cncn2)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZCXOHOAPIDEYCC-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1ccc2ccccc21)c1ccc(F)cc1F chembl_34 4.0 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YUZPBTZDKHZAQZ-UHFFFAOYSA-N NC1=C(Br)C(=O)c2ccccc2C1=O chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +CYCRZLRIJWDWCM-UHFFFAOYSA-N NC1=CC(=O)c2ccccc2C1=O chembl_34 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +GZEKEZRSUVDPLI-UWWRTJKCSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(NC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2=O chembl_34 4.0 [] [] ['Polyketides'] gram-positive +LNJJQSBMTLVBMR-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(N)C2=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KZCFUKNOJFESNI-UWWRTJKCSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(NC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2=O chembl_34 4.0 [] [] [] gram-positive +ZBPLMCRWGHELIU-GGSCQDKMSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(NC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]1O)C2=O chembl_34 4.0 [] [] ['Polyketides'] gram-positive +OVXWXDVBLFDCEF-MESMHMNYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(NC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)C2=O chembl_34 4.0 [] [] [] gram-positive +OBLNWSCLAYSJJR-UHFFFAOYSA-N NC1=C(Cl)C(=O)c2ccccc2C1=O chembl_34 4.0 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +ZPCVLBIYJCLNKY-ITDAGMBRSA-N CC1(C)O[C@H]2O[C@H](CNC3=C(Br)C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +BFMSJELTLFTEKT-INXYXQHBSA-N CO[C@@H]1O[C@H](CNC2=C(Br)C(=O)c3ccccc3C2=O)[C@H]2OC(C)(C)O[C@@H]12 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +OYDSVKUNBJNDEK-ITDAGMBRSA-N CC1(C)O[C@H]2O[C@H](CNC3=C(Cl)C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +VMHMEQRGYPYLLY-OHNCIUIWSA-N CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNC1=C(Cl)C(=O)c3ccccc3C1=O)O[C@@H]1OC(C)(C)O[C@@H]12 chembl_34 4.5 [] [] ['Polyketides'] gram-negative +JOGMWPDIOYHWNL-INXYXQHBSA-N CO[C@@H]1O[C@H](CNC2=C(Cl)C(=O)c3ccccc3C2=O)[C@H]2OC(C)(C)O[C@@H]12 chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +WUIFSCIWGVBDNB-UHFFFAOYSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(N)C2=O chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +DYYPWYPYZBPDKK-XKUZEVHUSA-N COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(NC[C@H]1O[C@@H](OC)[C@@H]3OC(C)(C)O[C@@H]31)C2=O chembl_34 5.0 [] [] ['Polyketides'] gram-negative +YMKCOSCDVNMRST-UHFFFAOYSA-N COC(=O)c1c(CBr)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(Cl)cc1)C2=O chembl_34 6.0 [] [] [] gram-negative +KQSYMBGKBMXDSZ-UHFFFAOYSA-N O=C(NNc1nc2ccccc2s1)c1ccc(-c2ccccc2)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VFHZWRHQWHBQKU-UHFFFAOYSA-N CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccco3)o2)cc1 chembl_34 5.0 [] [] [] acid-fast +IIJBXOJZILSLDA-UHFFFAOYSA-N CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccccc3F)o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZKIYHLIANHDLPF-UHFFFAOYSA-N COc1ccccc1C(=O)NNC(=O)c1ccc(-c2ccc(SC)cc2)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HOTLNKLIKDAEHO-UHFFFAOYSA-N COc1ccc(C(=O)NNC(=O)c2ccc(-c3ccc(SC)cc3)o2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JQUVQPYFPWJHGK-UHFFFAOYSA-N CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1 chembl_34 5.0 [] [] [] acid-fast +NGZDFIRSYJDLIC-UHFFFAOYSA-N CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(F)cc3)o2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FPJYIRRWMOJUFG-UHFFFAOYSA-N CSc1ccc(-c2ccc(C(=O)NNC(=O)c3ccc(O)cc3)o2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VCCIJSMWTPVELF-UHFFFAOYSA-N Cc1ccc(C(=O)NNC(=O)c2ccc(-c3ccccc3S(C)(=O)=O)o2)cc1 chembl_34 6.0 [] [] [] acid-fast +DKCVPGUWROKTRY-INIZCTEOSA-N O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(Br)o1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] [] acid-fast +GDNKEDWIPMZMOV-IBGZPJMESA-N CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(Br)o2)cc1 chembl_34 6.0 [] [] [] acid-fast +CBTVDNNQSFIZKO-QHCPKHFHSA-N Cc1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(-c3ccccc3)o2)cc1 chembl_34 5.0 [] [] [] acid-fast +NEVFLLPKRFXHCS-VWLOTQADSA-N CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(-c3ccccc3)o2)cc1 chembl_34 6.0 [] [] [] acid-fast +IRSVMQQORMCKHA-QFIPXVFZSA-N O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccccc2)o1)c1ccc(Br)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] acid-fast +SCHKTPXINVXWSF-QFIPXVFZSA-N O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccc(Br)cc1 chembl_34 5.0 [] [] [] acid-fast +BVWCAXMUKFTHEA-DEOSSOPVSA-N COc1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(-c3ccc(OC)cc3)o2)cc1 chembl_34 6.0 [] [] [] acid-fast +KOHIQHKDRWUFSQ-QFIPXVFZSA-N O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(F)cc1 chembl_34 5.0 [] [] [] acid-fast +OUDPBZUOLKWFLV-QHCPKHFHSA-N COc1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(-c3ccc(F)cc3)s2)cc1 chembl_34 6.0 [] [] [] acid-fast +VMOWCLGYDRRJTO-QFIPXVFZSA-N O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] [] acid-fast +BQYLYASFAZAZCU-IDIIEOMBSA-N C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C[C@H]1CC(=O)CCCCCCCCC(=O)C[C@@H]1C[C@]34CC[C@H]5[C@@H](CCC[C@H]5C(=O)O)[C@@H]3CC[C@@]1(C)C4)C2 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +JPVFHXCPHMMUGX-CZNYWEBASA-N C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)NNC(=O)CCCCC(=O)NNC(=O)[C@]3(C)CCC[C@H]4[C@@H]5CC[C@@]6(C)C[C@]5(CC[C@@H]43)CC6=O)(CC1=O)C2 chembl_34 5.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +ULZKFEBENZIBNB-AWPFONKMSA-N COP(=O)(OC)C(C)(C)C/C(C)=N/N=C1\C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)N/N=C(\C)CC(C)(C)P(=O)(OC)OC)[C@@H]2CC[C@@]1(C)C3 chembl_34 5.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +DLZVOYLBPPAIDX-FLKRVDGSSA-N C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@@H]3O[C@H](C(=O)NN)[C@@H](O)[C@H](O)[C@H]3O)(C/C1=N\N)C2 chembl_34 6.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +HWUVXBCAHAQTDH-DVQUUGSRSA-N C=C[C@]12CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OCC)[C@@H]1CC[C@](C)(/C=N/O)C2 chembl_34 6.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AYGAVXJDEXPGHJ-DBIONIRXSA-M C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)Cc3ccccc3)(CC1=O)C2.[Br-] chembl_34 5.0 5.0 fungi +LMLWQXXDUWFXOW-DALZGVIASA-L C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCOC(=O)[C@@H]3CCC[C@@H]4[C@@H]3CC[C@@]35CC(=O)[C@@](C)(CC[C@@H]43)C5)(CC1=O)C2.[Br-].[Br-] chembl_34 6.0 gram-positive +CPFXBMWXOPXPCY-UHFFFAOYSA-N CSc1ccc(NC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(Cc3cccc(C)c3)c2=O)cc1 chembl_34 5.0 [] [] [] acid-fast +ZVGBOKWIHHKHMI-UHFFFAOYSA-N Cc1cccc(Cn2c(=O)c(C(=O)Nc3ccc(Cl)cc3)c(-c3ccccc3)c3cc(Cl)ccc32)c1 chembl_34 5.0 [] [] [] acid-fast +AYWLGFHVRBFVBO-UHFFFAOYSA-N Cc1ccc(NC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(Cc3cc(F)cc(F)c3)c2=O)c(C)c1 chembl_34 5.0 [] [] [] acid-fast +ZZMCZIMZCBCURC-UHFFFAOYSA-N Cc1cc(C)c(NC(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(Cc3cccc(F)c3)c2=O)c(C)c1 chembl_34 6.0 [] [] [] acid-fast +AGMOVZILMAQAIC-UHFFFAOYSA-N O=C(Nc1ccc(Cl)cc1)c1c(-c2ccccc2)c2cc(Cl)ccc2n(Cc2cccc(F)c2)c1=O chembl_34 6.0 [] [] [] acid-fast +PUUDHDFGLHQUFO-UHFFFAOYSA-N CS(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OWHQWYFBLAKAFT-UHFFFAOYSA-N O=C(Nc1ccc(Br)cc1)c1c(-c2ccccc2)c2ccccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PUQFXPXCTPKGHM-UHFFFAOYSA-N O=C(Nc1ccc(C(F)(F)F)cc1)c1c(-c2ccccc2)c2ccccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PCDFANSJRMWJQN-UHFFFAOYSA-N COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZZMAXHVLEQJPDQ-UHFFFAOYSA-N COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DMZWYRVQPIDVFJ-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2)c2ccccc2[nH]c1=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BWZSGWAQNUMJNR-UHFFFAOYSA-N O=C(Nc1ccc2c(c1)OCCO2)c1c(-c2ccccc2)c2ccccc2[nH]c1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LMJDGXGEHGDMAS-UHFFFAOYSA-N O=C(Nc1ccc(N2CCOCC2)cc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YKACQNJHJZPMCZ-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)c1c(-c2ccccc2)c2ccccc2[nH]c1=O chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DVIDXRNDVNPNTK-UHFFFAOYSA-N O=C(NCCCn1ccnc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +ZACSNCFCRSCFCN-UHFFFAOYSA-N O=C(NCCc1ccc(O)cc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YEQJVXUTKMPFRL-UHFFFAOYSA-N O=C(NCCc1ccccc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FDWBEZDLZNHBPK-UHFFFAOYSA-N O=C(NCCN1CCOCC1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KQSAKJCTJMLZKY-UHFFFAOYSA-N O=C(NCCN1CCCCC1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZUIPHZNLLVIHLV-UHFFFAOYSA-N O=C(NC12CC3CC(CC(C3)C1)C2)c1c(-c2ccccc2)c2ccccc2[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YHOLEYBQMWNQOF-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2ccccc2oc1=O chembl_34 4.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LQQGDXGRHSGKFS-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2ccccc2oc1=O chembl_34 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XSRDSFHUFXEFII-UHFFFAOYSA-N N#Cc1cnn(-c2ccccc2)c1NC(=O)c1cc2ccccc2oc1=O chembl_34 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OHOFXEYQVQZKLE-UHFFFAOYSA-N N#Cc1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2ccccc2oc1=O chembl_34 4.5 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BUSXZIYWBLHGJK-UHFFFAOYSA-N Cc1ccc(-n2ncc(C#N)c2NC(=O)c2cc3ccccc3oc2=O)cc1 chembl_34 5.0 4.0 gram-positive +ATUHTQZAWHJLSS-UHFFFAOYSA-N O=C(O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2ccccc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OTQGQKDGUXBDAW-UHFFFAOYSA-N Cc1ccc(-n2ncc(C(=O)O)c2NC(=O)c2cc3ccccc3oc2=O)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HNQQSTRSGQOKPA-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O chembl_34 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QEPAAJWASLPPDM-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O chembl_34 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +IIZWSFRWPQPJPI-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O chembl_34 5.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GKCOFBAOZGANKI-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(C)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PDTDOPSEQOGURC-UHFFFAOYSA-N N#Cc1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VODWCRRCTGMKPI-UHFFFAOYSA-N N#Cc1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O chembl_34 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +JXHZIBCBJGXYKY-UHFFFAOYSA-N O=C(O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O chembl_34 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +MMYCTXBNOKQKIY-UHFFFAOYSA-N Cc1ccc(-n2ncc(C(=O)O)c2NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FZIGPFRQAHVDOB-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GKZHXGWHYHISIH-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LQLIJHOZUHKJHV-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(C)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 5.5 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SLHPGNNGIYCUFD-UHFFFAOYSA-N N#Cc1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SYRPCILAFRTKIV-UHFFFAOYSA-N N#Cc1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GWDBFGGOEJNYQQ-UHFFFAOYSA-N N#Cc1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FWAZDKCXUAGSMJ-UHFFFAOYSA-N O=C(O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QBXIMVCSLABSBH-UHFFFAOYSA-N O=C(O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OYDBLIBTUXJLSA-UHFFFAOYSA-N O=C(O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IEAZHOBOHMKQJD-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O chembl_34 4.5 4.0 gram-positive +HWPAVVYDRUTOOR-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O chembl_34 4.0 4.0 gram-positive +QHPXOYHXYSUOMD-UHFFFAOYSA-N N#Cc1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O chembl_34 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +WQPDWXOEKZQSLT-UHFFFAOYSA-N O=C(O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O chembl_34 4.0 4.0 gram-positive +NBRLFBUYZGQHSB-UHFFFAOYSA-N O=C(O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O chembl_34 4.0 4.0 gram-positive +YVDMJYYTSWCFNG-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LNPIKMYERJLUET-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O chembl_34 6.0 6.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AZWXRAXABWREET-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)Nc3c(C#N)cnn3-c3ccccc3)c(=O)oc2c1 chembl_34 5.0 4.0 gram-positive +SSRVALRRQAGRLM-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)Nc3c(C#N)cnn3-c3ccc(F)cc3)c(=O)oc2c1 chembl_34 4.0 4.0 gram-positive +UGMFRIWUHNFGDP-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)Nc3c(C#N)cnn3-c3ccc(Cl)cc3)c(=O)oc2c1 chembl_34 5.5 5.5 gram-positive +WIEMZLCZCOQTAR-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)Nc3c(C(=O)O)cnn3-c3ccccc3)c(=O)oc2c1 chembl_34 5.5 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +MGXYKYRUAHBSDU-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(F)cc3)c(=O)oc2c1 chembl_34 4.5 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LONSQUNOKPCBFJ-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(Cl)cc3)c(=O)oc2c1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KERDYJJKLFAUTI-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(C)cc3)c(=O)oc2c1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ORBNLKNUMPGZPR-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(C)ccc2oc1=O chembl_34 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AOXONXNYHHYRSL-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(C)ccc2oc1=O chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NIGSWXDPLVOXOD-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(C)cc2)c1NC(=O)c1cc2cc(C)ccc2oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CQEWSMMHYYWKBI-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(=O)Nc3c(C#N)cnn3-c3ccccc3)cc2c1 chembl_34 4.0 5.0 gram-negative +VHEPDZFPSXLJLP-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(=O)Nc3c(C#N)cnn3-c3ccc(Cl)cc3)cc2c1 chembl_34 5.5 5.5 gram-positive +LQWSWUKOXSJCLB-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(=O)Nc3c(C(=O)O)cnn3-c3ccccc3)cc2c1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GRWQHQMSVSGGIK-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(F)cc3)cc2c1 chembl_34 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +YTHJYVPOBGSWKH-UHFFFAOYSA-N Cc1ccc2oc(=O)c(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(Cl)cc3)cc2c1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PCRYFLPUVNHTPF-UHFFFAOYSA-N Cc1ccc(-n2ncc(C(=O)O)c2NC(=O)c2cc3cc(C)ccc3oc2=O)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KRIMTYLLMOTRIW-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(C)cc2)c1NC(=O)c1cc2ccccc2oc1=O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RUOSFTUGGGNXRD-UHFFFAOYSA-N N#Cc1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2ccccc2oc1=O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KXWNHDXEQHABQF-UHFFFAOYSA-N O=C(O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2ccccc2oc1=O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LPTIGVFAXNXRRF-UHFFFAOYSA-N Cc1ccc(-n2ncc(C#N)c2NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 chembl_34 5.0 4.0 gram-positive +WFKUXPWNTZFHLA-UHFFFAOYSA-N O=C(O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O chembl_34 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +OMUGLOPUICGGPM-UHFFFAOYSA-N Cc1ccc(-n2ncc(C(=O)O)c2NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QMOSFJJECOXLBU-UHFFFAOYSA-N CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AXKKFGOLMBIWLH-UHFFFAOYSA-N Cc1ccc(-n2ncc(C(=O)O)c2NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1 chembl_34 4.5 gram-negative +FOVOMXQFTHMHJT-UHFFFAOYSA-N O=c1[nH]cnc2c1cc(-c1ccc(Cl)cc1)n2-c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZNXFLAWVQOAVTQ-UHFFFAOYSA-N O=c1[nH]cnc2c1cc(-c1ccccc1)n2-c1ccccc1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IDALGTCHRLCQSK-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2C3CCC2CN(C)C3)cn1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +MBCOBCDFYMQNQZ-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnn[nH]3)cnc2N2C3CCC2CN(C)C3)cn1 chembl_34, spark 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +SZIOCYHUCPYPPG-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O)ccc2N2C3CCC2CN(C)C3)cn1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +MFKOUFLQPFIPBG-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O)cnc2N2C3CCC2CN(C)C3)cn1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +JETKTBLDFMGAOL-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CC3CCCC(C2)N3)cn1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +KOVLKWGJIYFSRO-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CC3CCC2CN3)cn1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +WGQVVXSEZNKYIF-MUJYYYPQSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2[C@@H]3CC[C@H]2C[C@@H](N)C3)cn1 chembl_34, spark 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GFCYSWOAOCSVFR-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CCC(N)CC2)cn1 chembl_34, spark 5.5 [] [] ['Alkaloids'] gram-negative +XRACSVMFYBESAS-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CCC2CN(C)C3)cn1 chembl_34, spark 5.0 [] [] ['Alkaloids'] gram-negative +TVZISUHTUGEDEK-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CC2CN(C)C3)cn1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +OHKRUIKTNKYKGG-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CCN(C)CC2)cn1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +SRVWHEXKDAHRBA-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3cccnc3c2)cn1 chembl_34, spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YTFKJABGFFQSEZ-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2C3CCC2CN(C)C3)cn1 chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +JIYXQJVMEKXTDD-QDMKHBRRSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2[C@@H]3CC[C@H]2C[C@@H](N)C3)cn1 chembl_34, spark 5.5 [] [] ['Alkaloids'] gram-negative +UCFIUPFZVAQTSV-UHFFFAOYSA-N CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2CCC(N)CC2)cn1 chembl_34, spark 5.5 [] [] ['Alkaloids'] gram-negative +OUZYUSWWDNXGFS-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1nnn2-c1ccccc1.O=S(=O)(O)C(F)(F)F chembl_34 6.0 4.0 [] [] [] gram-positive +DQRIBSFLIOFJKF-UHFFFAOYSA-M CCCCCCCCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 gram-positive +JKTPIYUWGHVCDI-UHFFFAOYSA-M CCCCCCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 gram-positive +RLFCALQKIUPVDD-UHFFFAOYSA-M CCCCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 gram-positive +KYOUDXSQYAZEJV-UHFFFAOYSA-M CCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 gram-positive +QUVXSWNWJOZNFL-UHFFFAOYSA-M CC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 gram-positive +PVLBKKUMXXOTHZ-UHFFFAOYSA-M COc1ccc(-n2n[n+](-c3ccc(OC)c(OC)c3)c3c2C(=O)c2ccccc2C3=O)cc1OC.O=S(=O)([O-])C(F)(F)F chembl_34 5.0 gram-positive +PFGTYTQBJLZMEW-UHFFFAOYSA-M CC[n+]1nn(-c2ccc(OC)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 4.0 gram-positive +VEOWJDOIXQVPLY-UHFFFAOYSA-M C[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 gram-positive +QWXHCHVZXMOPMI-UHFFFAOYSA-M C[n+]1nn(-c2ccc(C#N)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 gram-positive +GVPZJNZPDCHGTP-UHFFFAOYSA-M C[n+]1nn(-c2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 gram-positive +UZMYXJICRJBGEC-UHFFFAOYSA-M CC[n+]1nn(-c2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 6.0 gram-positive +GKSLTICSGZXTHZ-UHFFFAOYSA-M CCCCCCCCn1n[n+](CC)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F chembl_34 7.0 gram-positive +OWEQVIDREDMLFA-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccccc2[N+](=O)[O-])c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.0 gram-positive +KKKBDZQPVCHSDL-UHFFFAOYSA-M COC(=O)c1ccc(Cc2cc3c4ccc(OC)c(OC)c4c[n+]4c3c3c(cc5c(c23)OCO5)CC4)cc1.[Br-] chembl_34 4.0 gram-positive +WYRGBPXFITXUIL-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(OC(F)(F)F)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 4.0 gram-positive +DYCGFJXGUJAIJT-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(F)c(C(F)(F)F)c2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 4.0 gram-positive +GGMLTDUOQXWHHJ-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(Br)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.0 gram-positive +HPKAYOGOIZLBHW-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(Cl)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.0 gram-positive +MZJFGEWHURYMBR-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2c(F)cccc2F)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.0 gram-positive +WEWBMPXAABDYAC-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(F)cc2F)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.0 gram-positive +CDGOEBWYBNSOLG-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(F)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.0 gram-positive +SSLRDZQOQUJZTE-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(C(C)(C)C)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 4.0 gram-positive +QBLOQWABBMTEAY-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(C(C)C)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.0 gram-positive +QJXCKHIOFFOWSY-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2cc(C)cc(C)c2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.0 gram-positive +PBYNWMZOTFRJEQ-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(C)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 6.0 gram-positive +JSGIFDCEZPAAOU-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2cccc(C)c2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.5 gram-positive +GWNFJSNUTSVXMX-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccccc2C)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 6.0 gram-positive +KJNPDSYLCFHHNN-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccccc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 5.0 gram-positive +RDQONSFWXRUZIQ-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(C(C)c2ccccc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 6.0 gram-positive +FZTXYFLRYKYWEG-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2ccncc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 4.0 gram-positive +ZETMIEOTGKIEDN-UHFFFAOYSA-M COc1ccc2c(c[n+]3c4c2cc(Cc2cccnc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] chembl_34 4.0 gram-positive +UYYDYDUMCJEUAY-SCIPOGDUSA-N CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCO[C@@H]4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 chembl_34 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BPIREZGHGUJOGZ-UVIFPVDUSA-N CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1 chembl_34 8.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PSCXNANAESOKRU-OIMAHRGNSA-N CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B(O)O)[C@@H](C)O)cc2)cc1 chembl_34 8.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MDXZHMUASJQPFG-OEVHHBTPSA-N CCCCCCc1ccc(-c2c[nH]c3ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]4Cc5cn(nn5)CCO[C@@H]5C[C@@H]6OB(O[C@@H]6C5)[C@H](C)NC4=O)[C@@H](C)O)cc23)cc1 chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KRRIUKUPFQEYPY-FVAICPFDSA-N CCCCCCc1ccc(-c2nc3cc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]4Cc5cn(nn5)CCO[C@@H]5C[C@@H]6OB(O[C@@H]6C5)[C@H](C)NC4=O)[C@@H](C)O)ccc3[nH]2)cc1 chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AQWAMSQUPMXIIA-JLGVQSOYSA-N CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RLKUPXXZCAAQNH-YPVOOVPXSA-N CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UYBQPUNOMCJBIP-DFPLNHTOSA-N CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SQQGEMKUZOCOLP-PIILDUFLSA-N CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LWIXRKNOLCNNAY-CTTJSTLNSA-N CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N(C)[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CMXCTSVJVGPBHP-PIILDUFLSA-N CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 chembl_34 4.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PGFMEUYRURDBCW-NIEHLRGMSA-N CCCCCCC#Cc1cncc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]2Cc3cn(nn3)CCO[C@@H]3C[C@@H]4OB(O[C@@H]4C3)[C@H](C)NC2=O)[C@@H](C)O)c1 chembl_34 4.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +FCNGHFRZRPPJCN-LWDSJLMXSA-N CCCCCCc1ccc(-n2cc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCO[C@@H]4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)ccc2=O)cc1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TXVXPRBIPVOGLB-ULJQFBJUSA-N C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)C#Cc2ccc(-c3ccccc3)cc2)[C@@H](C)O)Cc2cn(nn2)CCO[C@@H]2C[C@@H]3OB1O[C@@H]3C2 chembl_34 4.0 gram-positive +QFZOTRWTMVSKDF-UHFFFAOYSA-N CCCCc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DNVUWDKTIHIWGI-UHFFFAOYSA-N O=C(NCc1c[nH]c2ccccc12)Nc1cc(Cl)c(Br)c(Cl)c1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JYBSNBMTVIQZBA-UHFFFAOYSA-N O=C(NCc1c[nH]c2ccccc12)Nc1ccc(Cl)c(Cl)c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +MVXMNXFMWLRHSR-UHFFFAOYSA-N O=C(NCc1c[nH]c2ccccc12)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +ILDDWUFJBIBNAJ-UHFFFAOYSA-N O=C(NCc1c[nH]c2ccccc12)Nc1cc(Br)cc(Br)c1 chembl_34 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SFVXNEXSJVQDHM-UHFFFAOYSA-N CCCCc1ccc(NC(=O)NCc2c[nH]c3ccccc23)cc1 chembl_34 5.5 [] [] [] gram-negative +RLTGLDXXJCGFLW-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccc(Br)cc12)Nc1cc(Cl)c(Br)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +XJXWPOZQYXHXEW-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccc(Br)cc12)Nc1ccc(Cl)c(Cl)c1 chembl_34 6.0 [] [] [] gram-negative +OCMOHXGPMQFQAE-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccc(Br)cc12)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UIAODYAFXYSKPD-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccc(Br)cc12)Nc1cc(Br)cc(Br)c1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XMXIWXPPVHFLFV-UHFFFAOYSA-N CCCCc1ccc(NC(=O)NCCc2c[nH]c3ccc(Br)cc23)cc1 chembl_34 5.5 [] [] [] gram-negative +BWGUZKOCRYBCAH-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)Nc1cc(Cl)c(Br)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JAWNRLZTUAFYAS-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Cl)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BBEJRNSKNRUONA-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +HBDAFIXWSNWUAZ-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)Nc1cc(Br)cc(Br)c1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RINTVRHMJFBGHE-UHFFFAOYSA-N CCCCc1ccc(NC(=O)NCCc2c[nH]c3ccccc23)cc1 chembl_34 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KFYBWABVUYGOQK-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccc(Br)cc12)c1ccc(Cl)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +OLCFBKXECPHGJZ-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +SWIFIQFUOOQDQA-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cc(Br)cc(Br)c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +CJQJFHJVXCFHJT-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)c1cc(Br)cc(Br)c1 chembl_34 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HVQOJQBFZHQIEH-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +VPXFQXYYNWTVCG-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BPTWAMQPDPPMDI-UHFFFAOYSA-N CCCCc1ccc(C(=O)NCCc2c[nH]c3ccc(Br)cc23)cc1 chembl_34 5.5 [] [] [] gram-negative +RESMFFMDSYQZGD-UHFFFAOYSA-N O=C(Nc1cc(Br)cc(Br)c1)Nc1ccc2[nH]ccc2c1 chembl_34 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FHTIYTAXIBPAJP-UHFFFAOYSA-N O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc2[nH]ccc2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +UWFCGKGELLBDAW-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ccc2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +QNQCRIRKSACHJP-UHFFFAOYSA-N O=C(Nc1cc(Cl)c(Br)c(Cl)c1)Nc1ccc2[nH]ccc2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +QRBSPZYAQPUCSV-UHFFFAOYSA-N CCCCc1ccc(NC(=O)Nc2ccc3cc[nH]c3c2)cc1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CCGINDHVIQZXMO-UHFFFAOYSA-N O=C(Nc1cc(Br)cc(Br)c1)Nc1ccc2cc[nH]c2c1 chembl_34 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QSYMNWRFOQHXEW-UHFFFAOYSA-N O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc2cc[nH]c2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +AEKLOIQYFHGTNT-UHFFFAOYSA-N O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2cc[nH]c2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +DBUMYLLVWWIGMS-UHFFFAOYSA-N O=C(Nc1cc(Cl)c(Br)c(Cl)c1)Nc1ccc2cc[nH]c2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +NTLZDQPVJNOVOL-UHFFFAOYSA-N Cc1nc2ccc([N+](=O)[O-])cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 6.0 acid-fast +CALGFIYYNIHYII-UHFFFAOYSA-N Cc1nc2ccc(F)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YKJNLWAOYCHNHM-UHFFFAOYSA-N Cc1nc2ccc(Cl)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CGNQAQSFDKVLLN-UHFFFAOYSA-N Cc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UDYBWUFURXPQSQ-UHFFFAOYSA-N COc1ccc2nc(C)c(C(=O)NCCOc3ccc(Br)cc3)n2c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +SYMCRWOUOCYXCC-UHFFFAOYSA-N Cc1ccn2c(C(=O)NCCOc3ccc(Br)cc3)c(C)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NKOIDBSLBXAGED-UHFFFAOYSA-N Cc1nc2cc(Cl)ccn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JMTQESFBTFLTNA-UHFFFAOYSA-N Cc1nc2c(C)cccn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KLRLERHGSIXOPU-UHFFFAOYSA-N Cc1nc2c(Cl)cccn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FWHNDIIOHQMAMA-UHFFFAOYSA-N Cc1nc2cccc(Cl)n2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JKOPHDSDPAHVNA-UHFFFAOYSA-N CCc1nc2ccc(Cl)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +AZKJFSQQPHJSPV-UHFFFAOYSA-N CCc1nc2ccc(F)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +WKXVNBMFMAOCDB-UHFFFAOYSA-N CCc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +KKOULKWRWCKAIT-UHFFFAOYSA-N CCc1nc2cc(Cl)ccn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +COIXMBAQHJZCIU-UHFFFAOYSA-N CCc1nc2c(Cl)cccn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QWBOAUJCOHBLCV-UHFFFAOYSA-N CCc1nc2ccc(C)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MODDMIZCVGATAM-UHFFFAOYSA-N CCCc1nc2ccc(C)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +TWKVBTMFYPTXJD-UHFFFAOYSA-N Cc1ccc2nc(C3CC3)c(C(=O)NCCOc3ccc(Br)cc3)n2c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YZPDIPMYLWAFKU-UHFFFAOYSA-N CCCc1nc2ccc(F)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZXXNOWZLKVDEQV-UHFFFAOYSA-N O=C(NCCOc1ccc(Br)cc1)c1c(C2CC2)nc2ccc(F)cn12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XKVRTLSLUDFTNV-UHFFFAOYSA-N CCCc1nc2ccc(Cl)cn2c1C(=O)NCCOc1ccc(Br)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HLUSMMOBNDCUAH-UHFFFAOYSA-N O=C(NCCOc1ccc(Br)cc1)c1c(C2CC2)nc2ccc(Cl)cn12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YVTZRUIBSAUIJP-UHFFFAOYSA-N O=C(NCCOc1ccc(Br)cc1)c1c(C2CC2)nc2cc(Cl)ccn12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JBZAPNSPPQGISO-UHFFFAOYSA-N Cc1ccn2c(C(=O)NCCOc3ccc(Br)cc3)c(C3CC3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ALYWJBMLTTYBTN-UHFFFAOYSA-N CCCc1nc2ccc(C)cn2c1C(=O)NCCOc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XTGNMTJYTZUTJM-UHFFFAOYSA-N Cc1nc2ccc(F)cn2c1C(=O)NCCOc1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RPKHPKFJNDRMMD-UHFFFAOYSA-N CCc1nc2cc(Cl)ccn2c1C(=O)NCCOc1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ASXRSGHMADHBBR-UHFFFAOYSA-N CCc1nc2ccc(Cl)cn2c1C(=O)NCCOc1ccc(Cl)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YYMFPAMRYNPYPZ-UHFFFAOYSA-N CCCc1nc2ccc(Cl)cn2c1C(=O)NCCOc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XGWVAPVGFQMXBY-UHFFFAOYSA-N CCCc1nc2ccc(F)cn2c1C(=O)NCCOc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZJKRGSPAKISWMQ-UHFFFAOYSA-N O=C(NCCOc1ccc(Cl)cc1)c1c(C2CC2)nc2cc(Cl)ccn12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YAFXDUCNCFPFPC-UHFFFAOYSA-N CCc1nc2ccc(Cl)cn2c1C(=O)NCCOc1ccc(OC)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +VZBBKKCLKCBLHZ-UHFFFAOYSA-N COc1ccc(OCCNC(=O)c2c(C3CC3)nc3ccc(C)cn23)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +IOAWADZEWMGJMG-UHFFFAOYSA-N CCc1nc2ccc(C)cn2c1C(=O)NCCOc1ccc(OC)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +FXMLOVQDCMXKDU-UHFFFAOYSA-N CCc1nc2ccc(Cl)cn2c1C(=O)NCCOc1ccc(N(C)C)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YKDJKGGWAAJZHS-UHFFFAOYSA-N CCc1nc2ccc(Cl)cn2c1C(=O)NCCOc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1 chembl_34 7.5 [] [] ['Alkaloids'] acid-fast +WADQZXKLAUTXFE-UHFFFAOYSA-N CCc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(N2CCCCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +BTBJVNKZHWNOIU-UHFFFAOYSA-N CCc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(N2CCC(C(F)(F)F)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MLXWWGLKKUQINK-UHFFFAOYSA-N CCc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(N2CC3CCCCC3C2)cc1 chembl_34 7.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LPSWRQXHCQSLFX-UHFFFAOYSA-N CCc1nc2ccc(Br)cn2c1C(=O)NCCOc1ccc(N2CCN(C)CC2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HRQJAEGFFBOBCM-UHFFFAOYSA-N COc1ccc2nc(C)c(C(=O)NCCOc3ccc(N4CCC(C(F)(F)F)CC4)cc3)n2c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HEGBFMMPBZJIHZ-UHFFFAOYSA-N COc1ccc2nc(C)c(C(=O)NCCOc3ccc(N4CC5CCCCC5C4)cc3)n2c1 chembl_34 7.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XTCWKTKLHLGNAR-UHFFFAOYSA-N COc1ccc2nc(C)c(C(=O)NCCOc3ccc(N4CCN(C)CC4)cc3)n2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NEEIDIOWJUWJSA-UHFFFAOYSA-N CCc1nc2ccc(C)cn2c1C(=O)NCCOc1ccc(N2CC3CCCCC3C2)cc1 chembl_34 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JLVAIKAFAZAYSN-UHFFFAOYSA-N CCc1nc2ccc(C)cn2c1C(=O)NCCOc1ccc(N2CCN(C)CC2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +BSZAADBJVMVRAB-UHFFFAOYSA-N COc1ccc(-c2nnc(Sc3c([N+](=O)[O-])ncn3C)s2)cc1 chembl_34 5.0 gram-positive +JYGUXIYXINBTIB-UHFFFAOYSA-N Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ncc([N+](=O)[O-])n2C)s1 chembl_34 5.0 gram-positive +JBNCDQHBQJURMV-UHFFFAOYSA-N Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc([N+](=O)[O-])o2)s1 chembl_34 5.0 gram-positive +KOQAUBAYWBNCAE-UHFFFAOYSA-N CC(=O)Nc1nnc(Sc2c([N+](=O)[O-])ncn2C)s1 chembl_34 5.0 gram-positive +GRWCGRUJBDQGNX-UHFFFAOYSA-N Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1 chembl_34 6.0 6.0 gram-positive +HCDCRRAFNGJXIU-UHFFFAOYSA-N Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1nnc(-c2ccc([N+](=O)[O-])o2)s1 chembl_34 6.0 6.0 gram-positive +SZLHHGWLFDQOED-UHFFFAOYSA-N CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc(C)cc1 chembl_34 7.0 7.0 7.0 fungi +UIKZIIAWJGZDDW-UHFFFAOYSA-N CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1(C)c1ccc([N+](=O)[O-])cc1 chembl_34 7.0 7.0 7.0 fungi +OAOBEBARUZJCID-UHFFFAOYSA-N COc1ccc(C2OC(Cn3c([N+](=O)[O-])cnc3C)=NN2C(C)=O)cc1 chembl_34 7.0 7.0 7.0 fungi +VZKCRDMBKDIVKX-UHFFFAOYSA-N CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc(Cl)cc1 chembl_34 7.0 7.0 7.0 fungi +PNPVDHZHYXKZKZ-UHFFFAOYSA-N CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc([N+](=O)[O-])cc1 chembl_34 7.0 7.0 7.0 fungi +VFBVUWYRIOGMBN-UHFFFAOYSA-N CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1c1ccc2c(c1)OCO2 chembl_34 7.0 7.0 7.0 fungi +DYWORPKHDWYHQS-UHFFFAOYSA-N CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1(C)c1ccccc1 chembl_34 7.0 7.0 7.0 fungi +KRRJPUIOAUOMFS-UHFFFAOYSA-N CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1(C)c1ccc(C)cc1 chembl_34 7.0 7.0 7.0 fungi +GFLJNSFBOBLHBP-UHFFFAOYSA-N COc1ccc(C2(C)OC(Cn3c([N+](=O)[O-])cnc3C)=NN2C(C)=O)cc1 chembl_34 7.0 7.0 7.0 fungi +QVGLGCVPTLTNAH-UHFFFAOYSA-N CC(=O)N1N=C(Cn2c([N+](=O)[O-])cnc2C)OC1(C)c1ccc(Br)cc1 chembl_34 7.0 7.0 7.0 fungi +SDJMLZCUWRBARK-ZROIWOOFSA-N Cc1ccc(/C=C2\SC(=O)N(CCn3c([N+](=O)[O-])cnc3C)C2=O)cc1 chembl_34 5.0 5.0 5.0 fungi +JWLWVGSCGSONAT-JYRVWZFOSA-N Cc1ncc([N+](=O)[O-])n1CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O chembl_34 5.0 5.0 5.0 fungi +SLEKWTDNSOLUOK-XFFZJAGNSA-N Cc1ncc([N+](=O)[O-])n1CCN1C(=O)S/C(=C\c2ccco2)C1=O chembl_34 5.0 5.0 5.0 fungi +VSKUTWIPAAZEPX-XFFZJAGNSA-N Cc1ncc([N+](=O)[O-])n1CCN1C(=O)S/C(=C\c2cccs2)C1=O chembl_34 5.0 5.0 5.0 fungi +IMANMSZSFSLTNW-LCYFTJDESA-N Cc1ncc([N+](=O)[O-])n1CCN1C(=O)S/C(=C\c2ccccc2)C1=O chembl_34 4.0 gram-positive +CCGYUQOYTDSLCV-AQOAWAETSA-N COc1c(N2C[C@@H]3CCCN(C[C@@H](O)Cn4c([N+](=O)[O-])cnc4C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 gram-positive +FHZJPYDLQWKSLO-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCNCc1no[n+]([O-])c1C#N chembl_34 6.0 gram-negative +VBVWOQQXWDDNHH-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCNS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 4.0 gram-positive +ATOOWUDCCQJKKL-UHFFFAOYSA-N CC(=O)N(Cc1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)NCCCn2c([N+](=O)[O-])cnc2C)cc1 chembl_34 5.0 5.0 gram-positive +DOVPIKAMOQWGNW-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Oc2ncc(Cl)c(Cl)n2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +TXLOYAXKYHUXPS-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Oc2ccc(Cl)nn2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KVLHFQQCWBNWGG-UHFFFAOYSA-N COc1ccc(OC)c(Cc2cccc(C=C(C#N)C#N)c2)c1 chembl_34 4.0 gram-positive +TXXCNVARZBXJDB-UHFFFAOYSA-N COc1ccc(Oc2cccc(C=C(C#N)C#N)c2)cc1 chembl_34 4.0 gram-positive +WBWKJMWLIXIHTO-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Cc2ccc(F)c(Cl)c2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GCYKSTLHSXNQJN-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Cc2ccc(Cl)c(F)c2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QHKCPTYMKVRRKN-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Cc2cc(F)c(F)cc2F)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DZHHPYNMRYPDFZ-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Cc2cccc(Cl)c2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HAXVVGBAEAIVNK-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Oc2ccc(F)cc2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HMSQGYMYWCPQMD-UHFFFAOYSA-N Cc1ccc(Oc2cccc(C=C(C#N)C#N)c2)cc1 chembl_34 4.0 gram-positive +FDCQACNWLYKMHP-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SXLVDFOZBUJBCR-UHFFFAOYSA-N N#CC(C#N)=Cc1ccc(Oc2ccc(Cl)cc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HEFLHFXOQQTWNV-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Oc2ccc(Cl)cc2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZCCNLVKFRGRFFQ-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Oc2ccccc2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YLZOFEBKWGXCAG-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)Nc2cccc(C=C(C#N)C#N)c2)cc1 chembl_34 4.0 gram-positive +OGSWJSWDPFSGOU-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RTLVVEDLMBSMDF-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IJZHAGXLNHHMRH-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Sc2ccc(Cl)c(Cl)c2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SPEWFJWJNSRREF-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NHUJCSXRTUIUNS-UHFFFAOYSA-N COc1ccc(C=C(C#N)C#N)cc1Oc1ccc(Cl)c(Cl)c1 chembl_34 4.0 gram-positive +SXJJBEXFIBDMEJ-UHFFFAOYSA-N CC(=C(C#N)C#N)c1cccc(Cc2ccc(Cl)c(Cl)c2)c1 chembl_34 4.0 gram-positive +OKLJJPYVMQQDKF-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Cc2ccc(Cl)c(Cl)c2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CTPARIVATYOGBH-UHFFFAOYSA-N N#CC(C#N)Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DZNDRKPWFHGYMG-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VXAXYYAIJCLIMQ-UHFFFAOYSA-N COc1ccc(Cc2ccc(Cl)c(Cl)c2)cc1C=C(C#N)C#N chembl_34 5.0 gram-positive +SJADAGQOHCSORU-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc(Cc2ccc(Cl)c(Cl)c2)c1F chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RGZOXPDEGOVPDF-UHFFFAOYSA-N N#CC(C#N)=Cc1cc(Cc2ccc(Cl)c(Cl)c2)ccc1F chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KHJLPIKFRRHLDD-RVDMUPIBSA-N CS(=O)(=O)/C(C#N)=C/c1cc(-c2ccnc3ccccc23)ccc1F chembl_34 4.0 gram-positive +ANYDBFRINSBJOG-LFIBNONCSA-N CS(=O)(=O)/C(C#N)=C/c1cc(-c2ccc3ccccc3n2)ccc1F chembl_34 4.0 gram-positive +DDUSELVAZMFATA-NTEUORMPSA-N CS(=O)(=O)/C(C#N)=C/c1cc(-c2cnc3ccccc3n2)ccc1F chembl_34 4.0 gram-positive +ZJEDUSIUWAHZNK-XYOKQWHBSA-N CS(=O)(=O)/C(C#N)=C/c1cccc(-c2ccc(Cl)c(Cl)c2)n1 chembl_34 4.5 gram-positive +XWOGBIPFRKHXPQ-XDHOZWIPSA-N CC(C)NC(=O)c1ccc(Cc2ccc(F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1 chembl_34 4.0 gram-positive +DMIMWPOSPGIOSO-NTEUORMPSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(F)c(F)c2)ccc1F chembl_34 4.0 gram-positive +RFBVZVVVOFSCIY-MHWRWJLKSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2cccc(OC(F)(F)F)c2)ccc1F chembl_34 4.0 gram-positive +WINIRGQQMURXDT-MHWRWJLKSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2cccc(C(F)(F)F)c2)ccc1F chembl_34 4.0 gram-positive +QBNQMTBRTKIQIX-OQLLNIDSSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc3c(c2)OCO3)ccc1OC(F)(F)F chembl_34 4.0 gram-positive +JJFVDIUAXHNLOL-LFIBNONCSA-N COc1ccc(Cc2ccc(OC(F)(F)F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1OC chembl_34 4.0 gram-positive +JIMDBOZJRFETPF-MHWRWJLKSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(SC(F)(F)F)cc2)ccc1F chembl_34 4.0 gram-positive +MPYGEJWEVAGQKB-MHWRWJLKSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(OC(F)(F)F)cc2)ccc1F chembl_34 4.0 gram-positive +BBAHEJVQSCARTM-NTEUORMPSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(C(F)(F)F)c(F)c2)ccc1F chembl_34 4.0 gram-positive +TZWGWCQHKHAEII-NTEUORMPSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(F)c(C(F)(F)F)c2)ccc1F chembl_34 4.0 gram-positive +ICHPSJKJJRUPMJ-XNTDXEJSSA-N COc1ccc(Cc2ccc(F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1C(F)(F)F chembl_34 4.0 gram-positive +UJWNXRRKZPSWST-MHWRWJLKSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(C(F)(F)F)cc2)ccc1F chembl_34 4.0 gram-positive +DTUKXSHPQIYNSZ-QGOAFFKASA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(Cl)c(Cl)c2)ccc1N1CCOCC1 chembl_34 5.0 gram-positive +HRMRAFDDRICLDE-RIYZIHGNSA-N CS(=O)(=O)/C(C#N)=C/c1cccc(Oc2ccc(Cl)c(Cl)c2)c1 chembl_34 4.5 gram-positive +XPEGCUBNFKUYPX-LFIBNONCSA-N CCOc1ccc(Cc2ccc(Cl)c(Cl)c2)cc1/C=C(\C#N)S(C)(=O)=O chembl_34 5.0 gram-positive +WYDQFSDNMSJIGQ-GXDHUFHOSA-N COc1ccc(Cc2ccc(Cl)c(Cl)c2)c(OC)c1/C=C(\C#N)S(C)(=O)=O chembl_34 4.5 gram-positive +CTLVVOXAJIMNNB-XNTDXEJSSA-N COc1c(/C=C(\C#N)S(C)(=O)=O)cccc1Cc1ccc(Cl)c(Cl)c1 chembl_34 4.5 gram-positive +RGNSGISNYRWPSZ-XNTDXEJSSA-N COc1ccc(Cc2ccc(Cl)c(Cl)c2)cc1/C=C(\C#N)S(C)(=O)=O chembl_34 4.5 gram-positive +AEEISLFFOSQSRG-NTEUORMPSA-N CS(=O)(=O)/C(C#N)=C/c1cccc(Cc2ccc(Cl)c(Cl)c2)c1F chembl_34 5.5 gram-positive +OSMHYLJEAJUINY-NTUHNPAUSA-N CS(=O)(=O)/C(C#N)=C/c1cc(-c2ccc(Cl)c(Cl)c2)ccc1F chembl_34 5.0 gram-positive +FPDBIOLJRBWNHJ-IZZDOVSWSA-N N#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(=O)O chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LHYNSZFKRRUJKF-IZZDOVSWSA-N N#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(N)=O chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IVXBPIWZMUSOIR-XNTDXEJSSA-N N#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)c1nc2ccccc2s1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HPJJDPQSNKKHCR-NTEUORMPSA-N N#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)c1cccs1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JMSUJLTWOPPDOE-XNTDXEJSSA-N N#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)c1ccccn1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VLJLZXYSRSMUPG-SFQUDFHCSA-N N#C/C(=C\c1cc(Cc2ccc(Cl)c(Cl)c2)ccc1F)S(=O)(=O)c1ccccn1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NIKHYOQACQEAIO-MHWRWJLKSA-N N#C/C(=C\c1cc(-c2ccc(Cl)c(Cl)c2)ccc1F)S(=O)(=O)c1ccccn1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YWASJEYFQBCYPY-NTEUORMPSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(Cl)c(Cl)c2)ccc1OC(F)(F)F chembl_34 6.0 gram-positive +OQQDRELJABOQDN-NTEUORMPSA-N CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(Cl)c(Cl)c2)ccc1F chembl_34 5.5 gram-positive +QIZSFLWXNBVQHX-XYOKQWHBSA-N CS(=O)(=O)/C(C#N)=C/c1c(F)ccc(Cc2ccc(Cl)c(Cl)c2)c1F chembl_34 5.0 gram-positive +IEJQDWVNYDYWHH-MHWRWJLKSA-N N#C/C(=C\c1cccc(Oc2ccc(Cl)c(Cl)c2)c1)c1ccncc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JWUWJOBRFKIKQG-WOJGMQOQSA-N Cc1ccc(C(=O)/C(C#N)=C/c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)cc1 chembl_34 4.0 gram-positive +VGNQGZZZKOGVSB-MHWRWJLKSA-N N#C/C(=C\c1cc(Cc2ccc(Cl)c(Cl)c2)ccc1F)C(=O)C1CC1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XTINARULCYTRIK-PXAZEXFGSA-N C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.0 [] [] [] gram-negative +XTINARULCYTRIK-SJKOYZFVSA-N C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.0 [] [] [] gram-negative +XTINARULCYTRIK-YVEFUNNKSA-N C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.0 [] [] [] gram-negative +XTINARULCYTRIK-SJCJKPOMSA-N C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1 chembl_34 4.0 5.0 [] [] [] acid-fast +KMQFJQNAKXNSSS-PXAZEXFGSA-N C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccccc1F)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KMQFJQNAKXNSSS-SJKOYZFVSA-N C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccccc1F)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KMQFJQNAKXNSSS-YVEFUNNKSA-N C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccccc1F)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KMQFJQNAKXNSSS-SJCJKPOMSA-N C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccccc1F)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NSIPFBFYAKEYEQ-PXAZEXFGSA-N C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)cc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NSIPFBFYAKEYEQ-SJKOYZFVSA-N C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)cc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NSIPFBFYAKEYEQ-YVEFUNNKSA-N C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)cc1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NSIPFBFYAKEYEQ-SJCJKPOMSA-N C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)cc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OKCBIQMGUWDPNS-DIFFPNOSSA-N C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)cc1F)c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +OKCBIQMGUWDPNS-PIGZYNQJSA-N C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)cc1F)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-negative +OKCBIQMGUWDPNS-APPDUMDISA-N C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)cc1F)c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +OKCBIQMGUWDPNS-GTNSWQLSSA-N C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)cc1F)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HQUZRTXXHWRYCN-DIFFPNOSSA-N C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)c(F)c1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +HQUZRTXXHWRYCN-PIGZYNQJSA-N C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)c(F)c1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +FXWWYLBLFPYVNL-KCJUWKMLSA-N C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1c(F)c(F)c(F)c(F)c1F)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FXWWYLBLFPYVNL-LDYMZIIASA-N C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1c(F)c(F)c(F)c(F)c1F)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FXWWYLBLFPYVNL-GZMMTYOYSA-N C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1c(F)c(F)c(F)c(F)c1F)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +FXWWYLBLFPYVNL-KWQFWETISA-N C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1c(F)c(F)c(F)c(F)c1F)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YSFOYDKIPZXDFY-DIFFPNOSSA-N C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)cc1Cl)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YSFOYDKIPZXDFY-PIGZYNQJSA-N C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)cc1Cl)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YSFOYDKIPZXDFY-APPDUMDISA-N C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)cc1Cl)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YSFOYDKIPZXDFY-GTNSWQLSSA-N C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)cc1Cl)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GBOJQLWUINHAMW-DIFFPNOSSA-N C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)c(Cl)c1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GBOJQLWUINHAMW-PIGZYNQJSA-N C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)c(Cl)c1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GBOJQLWUINHAMW-APPDUMDISA-N C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)c(Cl)c1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GBOJQLWUINHAMW-GTNSWQLSSA-N C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)c(Cl)c1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NHIBOTVVFUWMDN-ACJLOTCBSA-N COc1ccccc1S[C@H]1CC(=O)N1C(=O)N[C@H](C)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NHIBOTVVFUWMDN-SCLBCKFNSA-N COc1ccccc1S[C@@H]1CC(=O)N1C(=O)N[C@@H](C)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NHIBOTVVFUWMDN-UGSOOPFHSA-N COc1ccccc1S[C@H]1CC(=O)N1C(=O)N[C@@H](C)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UFACELIHZSALPQ-ACJLOTCBSA-N COc1ccc(S[C@H]2CC(=O)N2C(=O)N[C@H](C)c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UFACELIHZSALPQ-FZKQIMNGSA-N COc1ccc(S[C@@H]2CC(=O)N2C(=O)N[C@H](C)c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UFACELIHZSALPQ-SCLBCKFNSA-N COc1ccc(S[C@@H]2CC(=O)N2C(=O)N[C@@H](C)c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UFACELIHZSALPQ-UGSOOPFHSA-N COc1ccc(S[C@H]2CC(=O)N2C(=O)N[C@@H](C)c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ABQDOSZAZFGQNJ-DYVFJYSZSA-N C[C@@H](NC(=O)N1C(=O)C[C@@H]1[Se]c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ABQDOSZAZFGQNJ-CXAGYDPISA-N C[C@@H](NC(=O)N1C(=O)C[C@H]1[Se]c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ABQDOSZAZFGQNJ-SUMWQHHRSA-N C[C@H](NC(=O)N1C(=O)C[C@H]1[Se]c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ABQDOSZAZFGQNJ-GUYCJALGSA-N C[C@H](NC(=O)N1C(=O)C[C@@H]1[Se]c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FGZQTAMRJUHFDF-UHFFFAOYSA-N Cc1ccccc1CN1c2ccccc2C2(Cc3ccccc3C)CCN(C(=O)C(F)(F)F)C12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KRMNEJWKSCWCSC-UHFFFAOYSA-N CCCCC(=O)N1CCC2(Cc3ccccc3C)c3ccccc3N(Cc3ccccc3C)C12 chembl_34 4.0 4.0 4.0 [] [] [] fungi +LJAHOWFOPSHTNX-UHFFFAOYSA-N CCCCCC(=O)N1CCC2(Cc3ccccc3C)c3ccccc3N(Cc3ccccc3C)C12 chembl_34 4.0 4.0 [] [] [] fungi +KDYHDZPPJBMZGP-UHFFFAOYSA-N CCCCCCC(=O)N1CCC2(Cc3ccccc3C)c3ccccc3N(Cc3ccccc3C)C12 chembl_34 4.0 4.0 [] [] [] fungi +YDRTWPPFSFRHAO-UHFFFAOYSA-N CCCCCCCC(=O)N1CCC2(Cc3ccccc3C)c3ccccc3N(Cc3ccccc3C)C12 chembl_34 4.0 4.0 4.0 [] [] [] fungi +ZDQLSIMAVVBLCM-UHFFFAOYSA-N Cc1ccccc1CN1c2ccccc2C2(Cc3ccccc3C)CCN(C(=O)c3ccccc3C)C12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FZUGFUNPCITRGQ-UHFFFAOYSA-N Cc1ccccc1CN1c2ccccc2C2(Cc3ccccc3C)CCN(C(=O)COc3ccccc3)C12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +PSQKGMIKDNXXTD-UHFFFAOYSA-N Cc1ccccc1CN1c2ccccc2C2(Cc3ccccc3C)CCN(S(=O)(=O)c3ccccc3)C12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +IFPCEOMPOIEIMA-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2CCC3(Cc4ccccc4C)c4ccccc4N(Cc4ccccc4C)C23)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FCMGEBFYEXIXHH-UHFFFAOYSA-N COc1ccc(C(=O)N2CCC3(Cc4ccccc4C)c4ccccc4N(Cc4ccccc4C)C23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MQZXOMPTUHROEC-UHFFFAOYSA-N CCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +LDSGCJRQPKDJDQ-UHFFFAOYSA-N CCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +NZUAEVWHUKTYRS-UHFFFAOYSA-N Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)C(C)C)C23)c1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +URDCMYOBAFFTHM-UHFFFAOYSA-N CCCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UFADERPBCUFHGS-UHFFFAOYSA-N CCCCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IGAWKRWFHXMGMQ-UHFFFAOYSA-N CCCCCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +SHVUYNZYZWSKSG-UHFFFAOYSA-N CCCCCCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GHOSZBYJOQQUAP-UHFFFAOYSA-N Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)c4ccccc4C)C23)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +DUPMQJFPPWREBD-UHFFFAOYSA-N Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)COc4ccccc4)C23)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +ZAJSUQHCAOIFGN-UHFFFAOYSA-N Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(S(=O)(=O)c4ccccc4)C23)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ZJEDQJFTIMUXNV-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2CCC3(Cc4cccc(C)c4)c4ccccc4N(Cc4cccc(C)c4)C23)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +CXEQQGJSENMEMK-UHFFFAOYSA-N COc1ccc(C(=O)N2CCC3(Cc4cccc(C)c4)c4ccccc4N(Cc4cccc(C)c4)C23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IZGFWTBZWOTTOV-UHFFFAOYSA-N Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)c4ccccc4)C23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JFMVTMHNFYVQMR-UHFFFAOYSA-N Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)Cc4ccccc4)C23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IUHCWEZLTNVYDF-UHFFFAOYSA-N CCC(=O)N1CCCC2(O)c3ccccc3N(C)C12 chembl_34 4.5 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RLULRJMQTLSDSR-UHFFFAOYSA-N CCCC(=O)N1CCCC2(O)c3ccccc3N(C)C12 chembl_34 4.5 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KNUQICJQBSMNPD-UHFFFAOYSA-N CC(C)C(=O)N1CCCC2(O)c3ccccc3N(C)C12 chembl_34 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RYMORYALUZSZOV-UHFFFAOYSA-N CCCCC(=O)N1CCCC2(O)c3ccccc3N(C)C12 chembl_34 4.0 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +IKPDOFXRFIEFMQ-UHFFFAOYSA-N CCCCCC(=O)N1CCCC2(O)c3ccccc3N(C)C12 chembl_34 4.0 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YSOBGYLQMYZCIM-UHFFFAOYSA-N CCCCCCC(=O)N1CCCC2(O)c3ccccc3N(C)C12 chembl_34 4.0 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WQMNPSDCFGYRAC-UHFFFAOYSA-N CCCCCCCC(=O)N1CCCC2(O)c3ccccc3N(C)C12 chembl_34 4.0 4.0 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BZJZKHOOPYZDRD-UHFFFAOYSA-N CN1c2ccccc2C2(O)CCCN(C(=O)c3ccccc3F)C12 chembl_34 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NOXMJWDRKYZBLM-UHFFFAOYSA-N CN1c2ccccc2C2(O)CCCN(C(=O)c3cccc(F)c3)C12 chembl_34 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UUDBTHOZSDDCMC-UHFFFAOYSA-N CN1c2ccccc2C2(O)CCCN(C(=O)c3ccc(F)cc3)C12 chembl_34 4.0 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FVTSRFFUFRDZGC-UHFFFAOYSA-N Cc1cccc(C(=O)N2CCCC3(O)c4ccccc4N(C)C23)c1 chembl_34 4.0 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +PEZGUXRMFBFIPM-UHFFFAOYSA-N Cc1ccc(C(=O)N2CCCC3(O)c4ccccc4N(C)C23)cc1 chembl_34 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZVEPGPONICQHPH-UHFFFAOYSA-N Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)CCc4ccccc4)C23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OINFTHWORGQWOA-UHFFFAOYSA-N Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)C(F)(F)F)C23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DGXTVBGEJVRMCF-UHFFFAOYSA-N CN1c2ccccc2C2(O)CCCN(C(=O)c3ccccc3)C12 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +GOWFDSSFDPDJJY-UHFFFAOYSA-N CC(=O)N1CCCC2(O)c3ccccc3N(C)C12 chembl_34 4.0 4.0 ['Pyrroloindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XVPXNIWIJXNFGF-UHFFFAOYSA-N O=S(=NSC(F)(F)F)(c1ccccc1)N1CCOCC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JKWXJTFAWBUBHA-UHFFFAOYSA-N O=S(=NSC(F)(F)F)(c1ccccc1)N1CCCC1 chembl_34 4.5 3.5 5.0 [] [] ['Alkaloids'] acid-fast +VZSDIADLAXMBJH-UHFFFAOYSA-N Cc1ccc(S(=O)(=NSC(F)(F)F)N2CCCC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GJILLEQDEVCAJZ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=NSC(F)(F)F)N2CCOCC2)cc1 chembl_34 4.0 4.0 5.0 acid-fast +CGJWNEWRNYOCCA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=NSC(F)(F)F)N2CCCCC2)cc1 chembl_34 4.0 gram-positive +YMFDGZHDNRZKDC-UHFFFAOYSA-N O=[N+]([O-])c1ccc(S(=O)(=NSC(F)(F)F)N2CCCC2)cc1 chembl_34 4.0 5.0 acid-fast +DGSBMOPWUIMRRU-UHFFFAOYSA-N CCN(CC)S(=O)(=NSC(F)(F)F)c1ccc([N+](=O)[O-])cc1 chembl_34 4.5 5.0 acid-fast +BNOVKPLKTSJCAC-UHFFFAOYSA-N CS(=O)(=NSC(F)(F)F)c1ccccc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] gram-positive +PXBYTACXZCOVKH-UHFFFAOYSA-N O=S(=NSC(F)(F)F)(c1ccccc1)c1ccccc1 chembl_34 4.5 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PEGZVIQVEIYVNE-UHFFFAOYSA-N Cc1ccc(S(=O)(=NSC(F)(F)F)N2CCOCC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KOIHCVZVMAGDMR-UHFFFAOYSA-N Cc1ccc(S(=O)(=NSC(F)(F)F)N2CCCCC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VMIMWAHXYZOQRS-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NCC1CC1 chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YDMRZMBVOFPABK-UHFFFAOYSA-N N=C(N)NCCCCCCCCCCN(CCCCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCCCNC(=N)N)CCCCCCCCCCNC(=N)NCC1CC1 chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LVXBEHOUDOGEJD-UHFFFAOYSA-N N=C(N)NCCCCCCN(CCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCNC(=N)N)CCCCCCNC(=N)NCC1CC1 chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +TVKDFMWBOFNXIF-UHFFFAOYSA-N CCNC(=N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NCC chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LBEBBJAIKFCPCI-UHFFFAOYSA-N CNC(=N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NC chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ISDPESAQJSCDEI-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)NCc1ccccc1)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NCc1ccccc1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WGAZVSXRGKNVLG-UHFFFAOYSA-N N=C(NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1)NCC1CC1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BFLJNLXJVOBVNH-UHFFFAOYSA-N CCNC(=N)NCCCCCCCCN(CCCCCCCCNC(=N)NCC)C(=O)N(CCCCCCCCNC(=N)NCC)CCCCCCCCNC(=N)NCC chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SFFAWDJRBKQFCW-UHFFFAOYSA-N N=C(NCCCCCCCCN(CCCCCCCCNC(=N)NCc1ccccc1)C(=O)N(CCCCCCCCNC(=N)NCc1ccccc1)CCCCCCCCNC(=N)NCc1ccccc1)NCc1ccccc1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SSXRBEHJAQVDKH-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)N chembl_34 6.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GWJJVBXODABIHB-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KZJRHPNGXKTHJK-UHFFFAOYSA-N N=C(N)NCCCCCCN(CCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCNC(=N)NCC1CC1)CCCCCCNC(=N)NCC1CC1 chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MXAMOYXHKGZNSY-UHFFFAOYSA-N CCNC(=N)NCCCCCCN(CCCCCCNC(=N)N)C(=O)N(CCCCCCNC(=N)NCC)CCCCCCNC(=N)NCC chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GTROZGCYPDDMKY-UHFFFAOYSA-N N=C(NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCNC(=N)NCC1CC1)CCCCCCNC(=N)NCC1CC1)NCC1CC1 chembl_34 6.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BTQOQAHOLUUENX-UHFFFAOYSA-N CNC(=O)NC(=N)NCCCCCCCCN(CCCCCCCCNC(=N)NC(=O)NC)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XTTJRTGXJASADM-UHFFFAOYSA-N CNC(=O)NC(=N)NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCNC(=N)NC(=O)NC chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DOAKLVKFURWEDJ-KUSUSGESSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 3.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XDJYMJULXQKGMM-BZUHZWDSSA-N CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34, spark 5.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QDRPYBDLSSAHNL-UHFFFAOYSA-N N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)NCC1CC1 chembl_34 4.0 ['Acyclic guanidine alkaloids', 'Bicyclic guanidine alkaloids', 'Polyamines'] ['Guanidine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-negative +DADQATPHJMQNOU-XFFZJAGNSA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)nc1C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WNXXENRUUWKHSW-AUWJEWJLSA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3c[nH]c4ccccc34)S2)nc1C chembl_34 5.0 5.5 5.5 6.0 [] [] ['Alkaloids'] acid-fast +JJMROAMICDRUPR-ZSOIEALJSA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3c[nH]c4ccccc34)S2)nc1C chembl_34 5.0 5.5 5.5 5.0 [] [] ['Alkaloids'] fungi +YRZBXQSFKASXJO-MTJSOVHGSA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)nc1C chembl_34 6.0 5.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +KJSAAKJDBOFKAC-QBFSEMIESA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)nc1C chembl_34 5.0 5.5 6.0 6.0 [] [] ['Alkaloids'] fungi +ILAZYSRYQRKUGU-QBFSEMIESA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(F)cc43)S2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WNWLIVAKOPZMPM-QBFSEMIESA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)nc1C chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +HWERIBYQLHLVPG-QBFSEMIESA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZXTRHEWHPAITGD-OWBHPGMISA-N COc1ccc2c(c1)/C(=C1/S/C(=N/c3nc(C)c(C(C)=O)s3)NC1=O)C(=O)N2 chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +AZDCUZRQORYIHI-QBFSEMIESA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(OC(F)(F)F)cc43)S2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MIKKUUYISLJDRC-QBFSEMIESA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)nc1C chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +RIOFJYLPFPPTRM-QBFSEMIESA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(F)cc43)S2)nc1C chembl_34 5.0 5.5 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +FEGCTLVTEBZKOK-QBFSEMIESA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)nc1C chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +LEAXHVWXOVNDQQ-QBFSEMIESA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)nc1C chembl_34 5.0 5.5 5.5 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +NEFWQGBKHQJRCP-OWBHPGMISA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(OC)cc43)S2)nc1C chembl_34 6.0 6.0 6.0 6.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +XYYUFLHTIZPEJQ-OWBHPGMISA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)N(C)c4ccccc43)S2)nc1C chembl_34 5.0 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +DAXZYPXAEFAEMM-OWBHPGMISA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)N(C)c4ccc(Cl)cc43)S2)nc1C chembl_34 5.0 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +FKWVULMISQNMNW-ZZEZOPTASA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)S2)nc1C chembl_34 6.0 5.5 6.0 6.0 [] [] ['Alkaloids'] fungi +BHAGVCSTACHSRQ-ZZEZOPTASA-N CC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Cl)cc43)S2)nc1C chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +UXJFNELZWLTTEV-OWBHPGMISA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)N(C)c4ccccc43)S2)nc1C chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +NNYHDRCJLVHUSR-OWBHPGMISA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)N(C)c4ccc(Cl)cc43)S2)nc1C chembl_34 6.0 6.0 5.5 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DYQJBBJEPXMHSJ-ZZEZOPTASA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)S2)nc1C chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +SYWNGDCCQCPPEI-ZZEZOPTASA-N CCOC(=O)c1sc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Cl)cc43)S2)nc1C chembl_34 6.0 6.0 6.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +BVYWUEJLDXZURV-UHFFFAOYSA-N Fc1cc(F)cc(-c2nc(CN3CCN(c4ccnc5cc(-c6ccncc6)ccc45)CC3)no2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OHSAEVGMCGGQKM-UHFFFAOYSA-N N#Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(-c6ccncc6)ccc45)CC3)no2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +TYJSOXDXOAIPJR-UHFFFAOYSA-N Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(-c6ccncc6)ccc45)CC3)no2)c1C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SEGJCXCEWWLJRR-UHFFFAOYSA-N c1cc(-c2ccc3c(N4CCN(Cc5noc(C6CCCC6)n5)CC4)ccnc3c2)ccn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YVNHWIJYRYHPFF-UHFFFAOYSA-N CC(C)c1ccc(-c2nc(CN3CCN(c4ccnc5cc(-c6ccncc6)ccc45)CC3)no2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QSLGFORERIBVAX-UHFFFAOYSA-N COc1cc(OC)cc(-c2nc(CN3CCN(c4ccnc5cc(-c6cc(F)cc(F)c6)ccc45)CC3)no2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FTLOSODDEYOZRU-UHFFFAOYSA-N Fc1cc(F)cc(-c2ccc3c(N4CCN(Cc5noc(-c6cc(F)cc(F)c6)n5)CC4)ccnc3c2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KQALBGHLCMBOBV-UHFFFAOYSA-N Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(-c6cc(F)cc(F)c6)ccc45)CC3)no2)c1C chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CMWLHLCIERTHQE-UHFFFAOYSA-N Fc1cc(F)cc(-c2ccc3c(N4CCN(Cc5noc(C6CCCC6)n5)CC4)ccnc3c2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NXVCWHBZYQHFNN-UHFFFAOYSA-N CC(C)c1ccc(-c2nc(CN3CCN(c4ccnc5cc(-c6cc(F)cc(F)c6)ccc45)CC3)no2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QANDYBHVCAALCU-UHFFFAOYSA-N COc1cc(OC)cc(-c2nc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)no2)c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BKDUSIKRODMRKK-UHFFFAOYSA-N N#Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)no2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FKABCYCZXSMLKO-UHFFFAOYSA-N Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)no2)c1C chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +NFMFXZWICDJRJN-UHFFFAOYSA-N Clc1ccc2c(N3CCN(Cc4noc(C5CCCC5)n4)CC3)ccnc2c1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QETBJJUDAOYRGL-UHFFFAOYSA-N CC(C)c1ccc(-c2nc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)no2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SRCZFUSTNPINEG-UHFFFAOYSA-N Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(-c6cccnc6)ccc45)CC3)no2)c1C chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BEMVTAUWPSQTAU-UHFFFAOYSA-N c1cncc(-c2ccc3c(N4CCN(Cc5noc(C6CCCC6)n5)CC4)ccnc3c2)c1 chembl_34 3.5 3.5 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HIQQOKPODUCWTH-UHFFFAOYSA-N CC(C)c1ccc(-c2nc(CN3CCN(c4ccnc5cc(-c6cccnc6)ccc45)CC3)no2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FAVTVACSRNTFID-PABRBCQYSA-N CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)N2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC3=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WWNJYNMANNTTGS-QBRGGOTISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)C6NC(=O)[C@@H](Cc7ccc(c(Cl)c7)Oc7cc5cc(c7O)Oc5ccc(cc5Cl)[C@H]4O)NC(=O)[C@H](N)c4ccc(O)c(c4)Oc4cc(O)cc6c4)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]21C chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MLHWMHGZNLOOPO-XPDPHFBESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCNC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O[C@H]4C[C@](C)(N)[C@@H](O)[C@H](C)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]21C chembl_34 5.5 ['Erythromycins', 'Vancomycins and Teicoplanins'] ['Macrolides', 'Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NOBPZMVIKAPTQM-GPCAULPFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O[C@H]4C[C@](C)(N)[C@@H](O)[C@H](C)O4)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]21C chembl_34 5.0 ['Erythromycins', 'Vancomycins and Teicoplanins'] ['Macrolides', 'Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VISFRMSBWPOVGH-YOBPLRJTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCNC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]21C chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ACLCPQVHZNEGMQ-IOCRMHQYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCNC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]21C chembl_34 6.0 ['Erythromycins', 'Vancomycins and Teicoplanins'] ['Macrolides', 'Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ADEFODYSLAAMOM-MDZDMXLPSA-N Cc1c(O)c2c(c(C(=O)/C=C/c3ccccc3)c1O)OC(C)(C)C=C2 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UBORANBAZCARPM-INIZCTEOSA-N Cc1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](c1ccc(O)c(O)c1)CC2=O chembl_34 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MEHHCBRCXIDGKZ-UHFFFAOYSA-N CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZSYPWSSGRVZENH-UHFFFAOYSA-N CC1(C)C=Cc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 chembl_34 5.0 ['Isoflavanones', 'Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VHBFFQKBGNRLFZ-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2ccccc12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IKIIZLYTISPENI-ZFORQUDYSA-N O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 3.0 3.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XLTFNNCXVBYBSX-UHFFFAOYSA-N COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VCCRNZQBSJXYJD-UHFFFAOYSA-N O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 chembl_34 5.5 7.0 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DDVGNSDGGWHPQZ-UHFFFAOYSA-N COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O)c(=O)c12 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FOHXFLPXBUAOJM-LIBJPBHASA-N O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BDCDNTVZSILEOY-UXYNSRGZSA-N O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 chembl_34 6.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JBFOLLJCGUCDQP-ZFORQUDYSA-N O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VQJPGJYVLZUAFK-JXMROGBWSA-N Nc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 fungi +GKIODZVSUDCEMJ-CMDGGOBGSA-N Nc1ccccc1C(=O)/C=C/c1cccc(F)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZFXAGPLUYBSVTK-AWNIVKPZSA-N O=C(CN1CCCCC1)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QWUHUBDKQQPMQG-UHFFFAOYSA-N COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1O chembl_34 5.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WMTGTCQZDIAWEF-VQUZYXENSA-N O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(/N=N/c2c(O)cccc2O)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WWRIDPDXKAZIMC-VOTSOKGWSA-N Cc1cc(O)c(C(=O)/C=C/c2coc3ccccc3c2=O)c(=O)o1 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MAAVLYVQRUJSMJ-AATRIKPKSA-N O=C1NC(=O)C(C(=O)/C=C/c2coc3ccccc3c2=O)C(=O)N1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +UGJCYOIZNKJHRM-AATRIKPKSA-N O=C(/C=C/c1ccccc1[N+](=O)[O-])c1cnccn1 chembl_34 5.5 fungi +XEKRFEKDOISJIM-YFGSDQGKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MWNPFRPGZQXZFF-KGXDMVGUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ULNLYRBGGMGAJU-KZRLMKROSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SGAVIHDXRIVCLJ-KLGZPQQKSA-N CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VXWRUMATBRVCRB-ZCUWWDINSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O chembl_34 4.5 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IZWOZALETOSVDZ-AHLCKWGESA-N CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O chembl_34 4.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DQDUUBFMGOHNEE-YDNMJOFTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KVYQBFWUVHFOLP-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCN3C(=O)C(=O)c4ccccc43)cc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UELPKWSBNYNBRS-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCN3C(=O)C(=O)c4cc(OC)ccc43)cc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FKQSPQDLOWYEGL-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCN3C(=O)C(=O)c4cc(F)ccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UMQIUFBTEBRHCT-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCN3C(=O)C(=O)c4cc(F)ccc43)cc12 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IPDXPEQKQLKMPV-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCN3C(=O)C(=O)c4ccccc43)cc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KFCXTPZKBQQALI-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCN3C(=O)C(=O)c4ccccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IAJCJDFVPBMMQS-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCN3C(=O)C(=O)c4cc(OC)ccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QXNVEBHPOWIJQS-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCN3C(=O)C(=O)c4cc(F)ccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AKLASLZAUIUWOP-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCN3C(=O)C(=O)c4ccccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OXWCXFWZLVMSKT-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCN3C(=O)C(=O)c4ccccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YHIBJBDRMRCBEL-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCCCCN3C(=O)C(=O)c4ccccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RIKBKBGNESLNJK-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCCCCN3C(=O)C(=O)c4cc(OC)ccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YGYITFRTCICMAX-XLVZBRSZSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCN3C(=O)/C(=N/O)c4ccccc43)cc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MORRDFVURZGTDQ-QCWLDUFUSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCN3C(=O)/C(=N/O)c4ccccc43)cc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XVEMMIJJVXQYID-URGPHPNLSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCN3C(=O)/C(=N/O)c4cc(OC)ccc43)cc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NCMFEXDEKUZCMQ-RIHQVDFKSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCCCCN3C(=O)/C(=N/OC)c4ccccc43)cc12 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XOZNDEVNUGTCFP-ZONNCAFXSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCCN3C(=O)/C(=N/NC(N)=S)c4cc(F)ccc43)cc12 chembl_34 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +OBRMYXGMBJGSJE-BNIPGBBVSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCCCCN3C(=O)/C(=N\O)c4cc(OC)ccc43)cc12 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DKDMBQJDQYPARL-WWIWEHRJSA-N CCO/N=C1\C(=O)N(CCCCCCOc2ccc3oc(-c4ccc(F)cc4)c(C(=O)OCC)c3c2)c2ccc(OC)cc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JXGHUUGNFMHTLV-UHFFFAOYSA-N N#CC(Cc1ccccc1Br)(Cc1ccccc1Br)C(=O)NCCN chembl_34 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DDZHJXWXAKFJTE-UHFFFAOYSA-N N#CC(Cc1ccccc1C(F)(F)F)(Cc1ccccc1C(F)(F)F)C(=O)NCCN chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SPZKXLZUKYNRPU-UHFFFAOYSA-N N#CC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NCCN chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JIUNSFKMNZSRRV-UHFFFAOYSA-N N#CC(Cc1ccc(C(F)(F)F)cc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)NCCN chembl_34 4.5 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XEUSLQYKXVFZCH-UHFFFAOYSA-N N#CC(Cc1ccc(F)c2ccccc12)(Cc1ccc(F)c2ccccc12)C(=O)NCCN chembl_34 5.5 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KWXRJYGTKRYJGA-UHFFFAOYSA-N NCCNC(=O)C(CN)(Cc1ccccc1Br)Cc1ccccc1Br chembl_34 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IRUKFOXBSUWCQP-UHFFFAOYSA-N NCCNC(=O)C(CN)(Cc1cc(Br)cc(Br)c1)Cc1cc(Br)cc(Br)c1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DBJXOILWUQNBNJ-UHFFFAOYSA-N NCCNC(=O)C(CN)(Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F chembl_34 4.0 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PDXAQZPCQRCDCN-UHFFFAOYSA-N NCCNC(=O)C(CN)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GBYJFMCPBNXWPU-UHFFFAOYSA-N NCCNC(=O)C(CN)(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1 chembl_34, spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +YZMDPALTPODDBB-UHFFFAOYSA-N NCCNC(=O)C(CN)(Cc1ccc(F)c2ccccc12)Cc1ccc(F)c2ccccc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YRHPBLOLNHRDSQ-UHFFFAOYSA-N NCCNC(=O)C(CN)(Cc1cccc2ccccc12)Cc1cccc2ccccc12 chembl_34 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FTJCIUASGJLQAR-UHFFFAOYSA-N NCCNCC(CN)(Cc1ccccc1Br)Cc1ccccc1Br chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LGVIRFISQBPKGL-UHFFFAOYSA-N NCCNCC(CN)(Cc1cc(Br)cc(Br)c1)Cc1cc(Br)cc(Br)c1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DKTHMSWKCQMUPS-UHFFFAOYSA-N NCCNCC(CN)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PJMMSDZLQRXWGE-UHFFFAOYSA-N NCCNCC(CN)(Cc1ccc(F)c2ccccc12)Cc1ccc(F)c2ccccc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PTHQTKTVADADNT-UHFFFAOYSA-N N=C(N)NCCNC(=O)C(CNC(=N)N)(Cc1cc(Br)cc(Br)c1)Cc1cc(Br)cc(Br)c1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OCEFBTZQNYSAHV-UHFFFAOYSA-N N=C(N)NCCNC(=O)C(CNC(=N)N)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SLIJFWQBTURBQT-UHFFFAOYSA-N N=C(N)NCCNC(=O)C(CNC(=N)N)(Cc1ccc(F)c2ccccc12)Cc1ccc(F)c2ccccc12 chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LKKQFANZNXCTSS-UHFFFAOYSA-N N#CC(Cc1ccccc1F)(Cc1ccccc1F)C(=O)NCCN chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AEXIRUKOOPYVMN-UHFFFAOYSA-N N#CC(Cc1cc(F)cc(F)c1)(Cc1cc(F)cc(F)c1)C(=O)NCCN chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XEIFJPZFEDLGHQ-UHFFFAOYSA-N NCCNC(=O)C(CN)(Cc1cc(F)cc(F)c1)Cc1cc(F)cc(F)c1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MWWXMNFBJOSZEX-BXPUGBIQSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)c(C)c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SETDQIPVJSZJSM-XDWZDTHNSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCOCC4)c(O)c3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] [] gram-positive +CHCSHDSHOOXQNE-ZAHDWXQSSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)c(O)c3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MRILKWMNUOFSST-ZAHDWXQSSA-N COc1cc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)ccc1/C=N/N1CCSCC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SVWPHHWYBGIGPV-ZAHDWXQSSA-N COc1cc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)ccc1/C=N/N1CCOCC1 chembl_34 6.0 [] [] [] gram-positive +HSCRSHFJIGBFBJ-CJOYWQKLSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)c(F)c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GZNVSFIRYCSQJM-OUMHCNLISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCCCC4)c(F)c3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CNFIHOXASHXCRN-IPWRAFNYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)c(F)c3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XAFRHUCYWSFBKS-IPWRAFNYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCOCC4)c(F)c3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +HOVDAMALIXIJQG-OUMHCNLISA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)c(F)c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DFTTUDHJRNJNDI-XDWZDTHNSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCS(=O)(=O)CC4)c(O)c3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZJKZZYUIQPJIHF-XDWZDTHNSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CC[S+]([O-])CC4)c(O)c3)c(F)c2)C(=O)O1 chembl_34 7.0 gram-positive +IMPQAOSKOXHSRQ-IPWRAFNYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)c(O)c3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DWVQEMWWDMBJQR-XDWZDTHNSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)c(O)c3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HXFUXYBULIZPNR-HFLRGAGPSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)c(C)c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IGGCPUPGSDTBOK-DSLAYPBOSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)c(C)c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HRQKBQUBEBKCOE-MXIJQWEVSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)c(C(F)(F)F)c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QAJWDKDEZCNZKB-JDLKFOHLSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)c(C(F)(F)F)c3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JAEGJAANWKXGKG-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cnn[nH]4)c(C(F)(F)F)c3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BDIYTKHMQUBIBH-ZAHDWXQSSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)nc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KVHUMHPURBWVLK-XDWZDTHNSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCOCC4)nc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MDUFJUZIQAYZOG-XDWZDTHNSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)nc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JYGHIEWJRVYQAY-IPWRAFNYSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)nc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RHCBUHPPEVVDGW-XDWZDTHNSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CC[S+]([O-])CC4)nc3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +UVAXIRWDQGJIDM-XDWZDTHNSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCS(=O)(=O)CC4)nc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DCVTWHXJSPBWFZ-LZKBWWOWSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)cn3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SNNMYCDATIPUBP-XIMCHAMWSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)cn3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WUUTWPFBGFXUIQ-APYSBUGJSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)cn3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RKMYROYMLDXYMG-XIMCHAMWSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CC[S+]([O-])CC4)cn3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +NWAXFDIKMHOUOC-XIMCHAMWSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCS(=O)(=O)CC4)cn3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NVQFHCFSUFOAQR-OUMHCNLISA-N COC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cn2)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GKMSRNIAIIXSHA-RBOCJAQVSA-N CCC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cn2)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KMKVPIWDIYSIFV-CRQQIFMHSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C(=O)c5ccccc5)CC4)nc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VRAAHGFIIHXKIU-OUMHCNLISA-N COC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2O)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RWSPYOWBUSRNQZ-RBOCJAQVSA-N CCC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2O)CC1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZRKXRMBLWQBCW-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QJKUAWZPXJQPCJ-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BKKLNXVFYCBDRC-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(N(C)c4ccc(Br)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QBCQVWRYMUOBBV-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(NCc4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PGQNIESHTYNEKE-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(NCc4ccccc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VDWUIYHFODBFBE-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(Br)cc4F)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LZHMVWDRAOVHLX-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccccc4Br)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GTFYGMSNFYTTHX-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4cccc(Br)c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PEIKYAWDFXYKJL-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(Cl)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JQLHRNUPRKHACL-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGTZTRKUOIBAES-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccccc4OC(F)(F)F)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SCICGMCKPUKPOF-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4cccc(OC(F)(F)F)c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MUMHVFWEFHYEMD-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZYSDJZUQNCAMPG-QHCPKHFHSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(C(C)C)cc4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NFDGGZDPXDPXGV-KZKMUKRCSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +MHLYLKHQGHIYHN-NSCUHMNNSA-N C/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +MDBSONGOWNNGIE-MQQKCMAXSA-N C/C=C/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MGTHMZAXNMNTOH-QGOAFFKASA-N CC(C)=CCC/C(C)=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +QWOLSMZKHVRMCQ-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 3.5 [] [] ['Alkaloids'] gram-positive +QWOLSMZKHVRMCQ-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +ZGRJDZOOXQYWGY-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZUESYBHGFLCWGP-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +JZWXBGYFXSWLKH-KUBAVDMBSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +XUVBDBWTYVPRGD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +DPUOLQHDNGRHBS-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O chembl_34 4.0 3.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +ZHYZQXUYZJNEHD-VQHVLOKHSA-N CC(C)=CCC/C(C)=C/C(=O)O chembl_34 3.0 3.0 ['Acyclic monoterpenoids', 'Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates', 'Monoterpenoids'] ['Fatty acids', 'Terpenoids'] gram-positive +DVSZKTAMJJTWFG-KROJDYEHSA-N CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C\C(=O)O chembl_34 4.0 3.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +ZQPPMHVWECSIRJ-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCC(=O)O chembl_34 3.0 3.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +ZERQEZMERTUNIW-NSHDSACASA-N [O-]/[N+](O)=C1/CN2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COC2=N1 chembl_34 7.0 acid-fast +UKYBPLWUDVDSAX-PXYINDEMSA-N O=[N+]([O-])C1CN2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COC2=N1 chembl_34 7.0 acid-fast +WUGKRGYZMYCMQS-LBPRGKRZSA-N FC(F)(F)Oc1ccc(CO[C@@H]2COc3nccn3C2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IBFOHNOLYGVVJI-IBXUITPSSA-N C[C@@H]1CN2c3c(cc4c(N5C[C@H](C)SC5=O)noc4c3C#N)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 gram-positive +BCWFYGNFZKMHBI-DBJZIEIMSA-N C[C@@H]1CN2c3c(cc4c(N5C(=O)S[C@H]6CCC[C@H]65)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +BJRPJNPXEGOONS-OWDMENSUSA-N C[C@@H]1CN2c3c(cc4c(N5C(=O)S[C@@H]6CCCC[C@@H]65)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +XUXACWMAEQBNMK-SKCRNORWSA-N C[C@@H]1CN2c3c(cc4c(N5C[C@H](CS(C)(=O)=O)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ANSNXSQXDCCQQN-OVRAVGDNSA-N C[C@@H]1CN2c3c(cc4c(N5C[C@H](COC(F)(F)F)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +YVQFPFHTUSCZFD-KFAJUKFASA-N C[C@@H]1CN2c3c(cc4c(N5C[C@H](CF)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +YLTUXQWJGLSLMA-KFAJUKFASA-N C[C@@H]1CN2c3c(cc4c(N5C[C@H](CN=[N+]=[N-])SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 gram-positive +KHLGEGIGHIBDFZ-SKCRNORWSA-N COC[C@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)S1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +YWVDEWODKFVGAY-LRIFMWKKSA-N CC(=O)NC[C@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)S1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZLUVWXBGPMCODW-OVRAVGDNSA-N C[C@@H]1CN2c3c(cc4c(N5C[C@H](CO)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +FHDDRKWQMIRARO-KCWFYHRYSA-N C[C@@H]1CN2c3c(cc4c(N5C(=O)SCC56CC6)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RGDUNNQKSRAGLL-CBOLQGMNSA-N C[C@@H]1CN2c3c(cc4c(N5C(=O)SC[C@@H]5Cc5ccccc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +PWKAXNBGJPHWDR-URCVVBJGSA-N C[C@@H]1CN2c3c(cc4c(N5C[C@H](c6ccccc6)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HINZKFFQRJEHAT-SKCRNORWSA-N CC[C@@H]1CSC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HINZKFFQRJEHAT-YFEKEUHLSA-N CC[C@H]1CSC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KINLZPMGDGEPOC-SJBBUJNXSA-N C[C@@H]1CN2c3c(cc4c(N5C(=O)SC[C@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.5 [] [] ['Alkaloids'] gram-positive +KINLZPMGDGEPOC-ZESJGQACSA-N C[C@@H]1CN2c3c(cc4c(N5C(=O)SC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +QZQOXRVRVKJCKR-QALDDWHKSA-N C[C@@H]1CN(c2noc3c(C#N)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)O1 chembl_34 6.0 gram-positive +FXILRQWZUNDPEG-VZVWNTEVSA-N C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3C#N)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 6.0 gram-positive +XPHCSPAQNIVFFI-VGTOOOLASA-N C[C@@H]1CN2c3c(cc4c(N5CC6(CC6)OC5=O)noc4c3C#N)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 6.0 gram-positive +CFHRYZKNDASKEQ-KCWFYHRYSA-N C[C@@H]1CN2c3c(cc4c(N5CC6(COC6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.5 [] [] ['Alkaloids'] gram-positive +XOZYGFCMYDFDSA-FTLABTOESA-N C[C@@H]1CN2c3c(cc4c(N5CC6(CCCC6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KOCKRLXIALNHIH-VGTOOOLASA-N C[C@@H]1CN2c3c(cc4c(N5CC6(CCC6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CDAHTPNJGHKIRM-CEFVDNRUSA-N C[C@@H]1CN2c3c(cc4c(N5CCOC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +WLCWHDPYVQZZDI-CEFVDNRUSA-N C[C@@H]1CN2c3c(cc4c(N5CCOC5=S)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XQSFTUUXVWZFKV-KCWFYHRYSA-N C[C@@H]1CN2c3c(cc4c(N5C(=O)OCC56CC6)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XZRYLPIMCKWVJT-KCWFYHRYSA-N C[C@@H]1CN2c3c(cc4c(N5C(=O)OCC5(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HUWNRMLVJGVEKL-KCWFYHRYSA-N C[C@@H]1CN2c3c(cc4c(N5CCCOC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QKEDBKFDVRJINN-KCWFYHRYSA-N C[C@@H]1CN2c3c(cc4c(N5CC6(CC6)OC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +VKPFEBWUNOHCOZ-SJBBUJNXSA-N C[C@@H]1CN2c3c(cc4c(N5C[C@@H](C)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +WGEWFDURFSVKKN-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CCCCO2)CC1 chembl_34 5.0 acid-fast +BIFYTURICGPXBT-UHFFFAOYSA-N Cc1ccc(CC2CCOC3(CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)C2)cc1 chembl_34 5.0 acid-fast +TWLDJDXMICBMJI-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(Cc1nc(-c3cccnc3)no1)CCO2 chembl_34 6.0 acid-fast +CHFSOZOFKOHEAF-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(Cc1nc(C3CC3)no1)CCO2 chembl_34 5.5 acid-fast +LEPHQDSTCMHQJF-UHFFFAOYSA-N COCCc1noc(CC2CCOC3(CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)C2)n1 chembl_34 5.0 acid-fast +OAFHICDFMDIUQI-UHFFFAOYSA-N COc1ccc(CC2CCOC3(CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)C2)cc1 chembl_34 6.0 acid-fast +MNHYVTDGXCARNC-UHFFFAOYSA-N CCOC1CCOC2(CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)C1 chembl_34 4.0 acid-fast +YDVHRMGHJRKKQN-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(OCc1ccc(F)cc1)CCO2 chembl_34 5.0 acid-fast +QBKCJNOMOVTFGV-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(Cc1ccc(F)cc1)CCO2 chembl_34 5.0 acid-fast +KKZQHEUHUZCJIV-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(OCC1CC1)CCO2 chembl_34 5.0 acid-fast +AYFNVKSCVMRQCT-UHFFFAOYSA-N CN(Cc1ccccc1)C(=O)CC1CCOC2(CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)C1 chembl_34 5.0 acid-fast +MFPYCMWGHDVWKU-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(Oc1ccncc1)CCO2 chembl_34 5.0 acid-fast +FZMFDLBEKIKHOI-UHFFFAOYSA-N Cc1cccc(S(=O)(=O)NC2CCOC3(CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)C2)c1 chembl_34 4.0 acid-fast +OFURURPEBGBUMA-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(NS(=O)(=O)c1ccc(Br)cc1)CCO2 chembl_34 5.0 acid-fast +UWODQKKAEDZROK-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(NS(=O)(=O)c1ccc(F)cc1)CCO2 chembl_34 4.0 acid-fast +KGLWDDFXFZQVBC-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(NS(=O)(=O)c1ccccc1)CCO2 chembl_34 4.0 acid-fast +KZIXKLCYWVQQHO-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)CCO2 chembl_34 5.0 acid-fast +PNKFVQFBTJDTSD-UHFFFAOYSA-N O=C(c1ccc([N+](=O)[O-])o1)N1CCC2(CC1)CC(NS(=O)(=O)c1ccccc1F)CCO2 chembl_34 4.0 acid-fast +OVVJDTHNZIJINU-UHFFFAOYSA-N COc1ccc(S(=O)(=O)NC2CCOC3(CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)C2)cc1 chembl_34 4.0 acid-fast +LVDQKTBITSYXML-UHFFFAOYSA-N CC(C)(C)OC(=O)NC1CCOC2(CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)C1 chembl_34 5.0 acid-fast +MAMDRMJAAHTRBW-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccc(F)cc2)N=C(N)N1 chembl_34 4.0 4.0 4.0 fungi +FNOWJPPYROGETC-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N=C(N)N1 chembl_34 5.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SYXCXRXAWNWLSC-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccccc3)nc2-c2ccccc2)N=C(N)N1 chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +LPIAINJGELMSKZ-UHFFFAOYSA-N NC1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccccc2Cl)N=C(N2CCOCC2)N1 chembl_34 4.0 4.0 4.0 fungi +BUIDKZINFWNONX-UHFFFAOYSA-N NC1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccccc2F)N=C(N2CCOCC2)N1 chembl_34 4.0 4.0 4.0 fungi +AJWSKTHXAJWFDY-UHFFFAOYSA-N NC1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccc(Br)cc2)N=C(N2CCOCC2)N1 chembl_34 5.0 5.0 5.0 fungi +DPRNKFNLDAHTJK-UHFFFAOYSA-N NC1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccc(Cl)cc2Cl)N=C(N2CCOCC2)N1 chembl_34 5.0 5.0 5.0 fungi +OTAUFZPITXEACF-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccccc2Cl)N=C(N)N1 chembl_34 4.0 4.0 4.0 fungi +DBIUZUQLVVDWNT-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2cccc(Cl)c2)N=C(N)N1 chembl_34 5.0 5.0 5.0 fungi +SMMPCMAIHVVTFF-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C2N=C(N)NC(N(C)C)=N2)cc1 chembl_34 5.0 5.0 4.0 gram-positive +IVBGCYSHQISLKV-UHFFFAOYSA-N COc1cccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C2N=C(N)NC(N(C)C)=N2)c1 chembl_34 4.0 4.0 4.0 fungi +VUAAHNUBXPMSJA-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccccc2F)N=C(N)N1 chembl_34 4.0 4.0 4.0 fungi +KEEJQESFHLIQQL-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccccc2Br)N=C(N)N1 chembl_34 4.0 4.0 4.0 fungi +ZXNWPTVSNWDNCA-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccccc2)N=C(N)N1 chembl_34 4.0 4.0 4.0 fungi +SSHWOJFTIFGLBM-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccc(Br)cc2)N=C(N)N1 chembl_34 5.0 5.0 5.0 fungi +HMBPAYDICHSQNT-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccc(Cl)cc2Cl)N=C(N)N1 chembl_34 5.0 5.0 5.0 fungi +FPTFWYUWRAIDNV-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N=C(N)N1 chembl_34 5.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BAHARGZVFNHSTG-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)N=C(N)N1 chembl_34 5.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +LDQGSFAIPFCHBM-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2N=C(N)NC(N(C)C)=N2)cc1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ZVRANUFPQZBODP-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2C2N=C(N)NC(N3CCOCC3)=N2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +QQVZEHPKOCENGR-UHFFFAOYSA-N NC1=NC(c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N=C(N2CCOCC2)N1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +AWHBULOCGPPCEE-UHFFFAOYSA-N NC1=NC(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N=C(N2CCOCC2)N1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UVBSLKUYXZBPIB-UHFFFAOYSA-N NC1=NC(c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)N=C(N2CCOCC2)N1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DAYLSPWCJGMGRK-UHFFFAOYSA-N NC1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2Cl)N=C(NCCc2ccccc2)N1 chembl_34 6.0 6.0 6.0 fungi +CKLFEQYNIBKSAT-UHFFFAOYSA-N CN(C)C1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2Cl)N=C(N)N1 chembl_34 6.0 6.0 5.0 gram-positive +HZDMHYAMBGFIEK-UHFFFAOYSA-N NC1=NC(c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2Cl)N=C(N2CCOCC2)N1 chembl_34 5.5 5.0 5.0 gram-positive +NQBPEPFRJXLJPY-ZWSORDCHSA-N O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2-c2ccc(Cl)cc2Cl)SC1=S chembl_34 5.0 gram-positive +GQWXQIPJLQUNHU-UHFFFAOYSA-N NC1=NC(c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)N=C(N2CCOCC2)N1 chembl_34 6.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +VDKSDWRGGWZTPZ-UANBTYQASA-N CC(=O)OC(C)(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)CC[C@@]23C)[C@@]12CCC(=O)OC2 chembl_34 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +TZHAAOYLSLYQNM-DPXOVKFTSA-N CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]2CC=C(C)C(=O)O2)[C@@]2(C)CC(=O)C3=C(CC[C@@H]4C(=C3)C=CC(=O)OC4(C)C)[C@]12C chembl_34 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +MJPKHASMRSIRJJ-OCHIRPTHSA-N COC(=O)CC[C@]1(COC(C)=O)C2=CC[C@]3(C)[C@@H]([C@H](C)[C@@H]4CC=C(C)C(=O)O4)CC[C@@]3(C)C2=CC[C@H]1C(C)(C)O chembl_34 4.0 ['Cycloartane triterpenoids', 'Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +XNFBOJFRJTXMJL-XUONUPSOSA-N CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@H]2OC(=O)C(C)=C[C@@H]2O)[C@@]2(C)CCC3=C(CC[C@@H]4C(=C3)C=CC(=O)OC4(C)C)[C@]12C chembl_34 4.0 ['Cycloartane triterpenoids', 'Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +MGEGUOWYQQSKHH-TXVPJHMCSA-N CC1=CC[C@@H]([C@@H](C)[C@H]2C[C@@H](O)[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O chembl_34 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +YIMPDIICGCPBOQ-OCHIRPTHSA-N COC(=O)CC[C@]1(COC(C)=O)C2=C(CC[C@H]1C(C)(C)O)[C@]1(C)CC[C@H]([C@H](C)[C@@H]3CC=C(C)C(=O)O3)[C@@]1(C)CC2 chembl_34 5.0 ['Cycloartane triterpenoids', 'Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +PEZOHFQOYWDCAG-YLHGKKIISA-N C=C1CCCC(C)(C)[C@@H]1CC/C(=C/CO)CO chembl_34 4.0 5.0 ['Cyclofarnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +APEVMLAGLGGCER-YGTTZKIMSA-N C=C1CCC[C@@](C)(CO)[C@@H]1CC/C(=C/CO)CO chembl_34 4.0 ['Cyclofarnesane sesquiterpenoids', 'Secolabdane diterpenoids'] ['Sesquiterpenoids', 'Diterpenoids'] ['Terpenoids'] fungi +YVAMNJAWJAORRC-UKRRQHHQSA-N C=C1CCC[C@@](C)(C(=O)O)[C@@H]1CCc1ccoc1 chembl_34 4.0 4.0 ['Cyclophytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +MSYNVXUZUQKMIG-CABCVRRESA-N C=C1CCC[C@@](C)(CO)[C@@H]1CCc1ccoc1 chembl_34 4.0 ['Cyclophytane diterpenoids', 'Secolabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DHIQDGIZFCYWLZ-KBOBTTKFSA-N CC1=CC[C@H]([C@@](C)(O)[C@@H](O)C/C=C(\C)C(=O)O)CC1 chembl_34 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +BMWFTTBVSXJUPE-OGCFBJAKSA-N C=C([C@H]1CC=C(C)CC1)[C@H](O)[C@@H](O)/C=C(\C)C(=O)O chembl_34 4.0 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +AOPCXXMLGSMDPM-JMDRAFGOSA-N C/C1=C\C=C\C=C\C=C/C=C\[C@H](C)CNC(=O)/C(C)=C/C=C/C=C/C=C\C=C/[C@H](C)CNC1=O chembl_34 4.0 4.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] fungi +PKDOHWFBCZCSLM-MAIQWCESSA-N CC1=C\C=C\C=C\C=C/C=C\[C@H](C)CNC(=O)/C(C)=C/C=C/C=C/C=C\C=C/[C@H](C)CNC(=O)\C(C)=C\1 chembl_34 5.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DJUFQUNQGKNVQU-APYVVMDHSA-N CC1=C\C=C\C=C/C=C\[C@H](C)CNC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C\C=C/[C@H](C)CNC(=O)/C(C)=C\C=C\1 chembl_34 4.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HRAPIHJIKATMEB-GWVUBWKVSA-N CC1=C\C=C\C=C\C(C)CNC(=O)/C=C(O)/C=C/C(C)=C/C=C/C(O)C(O)C(O)C(=O)/C=C\C=C\1 chembl_34 5.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] fungi +AFIQUECJADBTKZ-PFRHWFPCSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CN[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 7.0 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FJIKQGUHDKXOHH-YHZBWVTHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CN[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MNDYIUKGUXISHT-UHFFFAOYSA-N Cc1cc(=O)n(C)c2c3c4c(cc12)c(C)cc(=O)n4CCO3 chembl_34, spark 6.75 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BJHHVEWRGQETER-UHFFFAOYSA-N Cc1cc(=O)n(C)c2c3c4c(cc12)c(C)cc(=O)n4C(CN)CO3 chembl_34 8.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GGZJYVZQWCCPJE-PJENDTDNSA-N CN(C)c1c2c(c(O)c3cc(CNC(C)(C)C)ccc13)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2 chembl_34 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LUHWEOVLNHXZBJ-CYXIMNPOSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](c4ccccc4)[C@H]3C[C@@H]12 chembl_34 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FEBZTEVSIZSYPI-CHYQFYATSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@@]21C chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QXLJUGIZODRYJP-MZFCRPEPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CC#CCn3cc(-c4cccc(N)n4)nn3)C(=O)O[C@@]21C chembl_34 7.0 5.5 gram-positive +DWUHMGNRIKOYRQ-CHYQFYATSA-N CO[C@]1(C)C[C@@H](C)CN[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]2(C)[C@@H](CCF)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PFZUWUXKQPRWAL-NOLJZWGESA-N NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 6.0 [] [] [] gram-negative +AVDUOTYJUPESMO-UHFFFAOYSA-N Cc1cc(Br)c2c(CP(=O)(O)O)cc(=O)oc2c1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +KAIABXRDJQYKQE-UHFFFAOYSA-N O=c1cc(CP(=O)(O)O)c2ccccc2[nH]1 chembl_34 5.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HMRCSSLTJXSSFR-UHFFFAOYSA-N Cc1cc(C)c2c(CP(=O)(O)O)cc(=O)[nH]c2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NDCUAPJVLWFHHB-UHNVWZDZSA-N NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O chembl_34 4.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YMPWKSWKTYLHON-UHFFFAOYSA-N O=c1cc(CP(=O)(O)O)c2c(Br)cc(Br)cc2[nH]1 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +TUKITOLDLAYSBJ-OTCIBJCGSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C chembl_34 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BDPOZNNQHIVKHW-ZKDHRGEFSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RLQMTZRJBROGMS-FWKDUXAMSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DEWNJALISVGMGZ-MIJCFYGHSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IVAHKEWRLXOZFO-JTJWNPOYSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C chembl_34 5.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SFDCICDBIFJXIK-SGXDJMJJSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34 6.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PZCTWVLRPHBLLA-UHFFFAOYSA-N CC(C)Nc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(NC(C)C)n1 chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +XYQLZFGNBLPSGG-UHFFFAOYSA-N c1ccc(-c2csc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)n2)cc1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YHQGSBAGEPUURZ-UHFFFAOYSA-N Clc1ccc(-c2csc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)n2)cc1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FACNQJIIOHRJAB-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)n2)cc1 chembl_34 6.0 fungi +DNRVKRQTMPMHAR-UHFFFAOYSA-N Clc1ccc(-c2csc(Nc3nc(N(c4ccccc4)c4ccccc4)nc(N(c4ccccc4)c4ccccc4)n3)n2)cc1 chembl_34 6.0 [] [] [] fungi +NSYDHWYWDGDNOA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(Nc3nc(N(c4ccccc4)c4ccccc4)nc(N(c4ccccc4)c4ccccc4)n3)n2)cc1 chembl_34 6.0 fungi +JKIQCGVRMFEKJT-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc(N3CCCCC3)n2)cc1 chembl_34 4.5 gram-negative +XNQXWJQLQHSZFB-UHFFFAOYSA-N Nc1nc(Nc2ccccc2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FPDNLCNJNNCPOH-UHFFFAOYSA-N Nc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(Sc2ccccc2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LZSGAKRGYJXPPX-SYZCTDHSSA-N O=C(CNc1nc(NCC(=O)N/N=C/c2ccc(Cl)cc2)nc(N2CCN(c3nc(NCC(=O)N/N=C/c4ccc(Cl)cc4)nc(NCC(=O)N/N=C/c4ccc(Cl)cc4)n3)CC2)n1)N/N=C/c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CAKBDRMIIIXPQC-NMEMZEFRSA-N O=C(CNc1nc(NCC(=O)N/N=C/c2ccc(Cl)cc2)nc(Nc2ccc(Nc3nc(NCC(=O)N/N=C/c4ccc(Cl)cc4)nc(NCC(=O)N/N=C/c4ccc(Cl)cc4)n3)cc2)n1)N/N=C/c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HIQOLDBQYKMVMS-BNXBNHNXSA-N O=C(CNc1nc(NCC(=O)N/N=C/c2ccc(Cl)cc2)nc(Nc2ccc(-c3ccc(Nc4nc(NCC(=O)N/N=C/c5ccc(Cl)cc5)nc(NCC(=O)N/N=C/c5ccc(Cl)cc5)n4)cc3)cc2)n1)N/N=C/c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +BYTRABFGJAGLCN-UHFFFAOYSA-N O=C(O)c1ccc(Nc2nc(Cl)nc(NCc3ccccc3)n2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +RBGFCXFJOFMVKU-UHFFFAOYSA-N O=C(O)c1ccc(Nc2nc(Cl)nc(N3CCCCC3)n2)cc1 chembl_34 4.5 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +IRBPQUMXNIUXMP-UHFFFAOYSA-N O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 chembl_34 6.0 6.0 gram-positive +TUMDSQKEAHXHHY-UHFFFAOYSA-N O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1nc(Nc2ccccc2[N+](=O)[O-])nc(Nc2ccccc2[N+](=O)[O-])n1 chembl_34 6.0 6.0 gram-positive +RPKCGVRDAPIUQJ-UHFFFAOYSA-N O=[N+]([O-])c1cccc(Nc2nc(NC3=NC(c4ccccc4O)=CC(c4ccccc4[N+](=O)[O-])S3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 chembl_34 5.0 5.0 gram-positive +SFWWEQSNPNWENH-UHFFFAOYSA-N O=C1CSC(=O)N1c1nc(Nc2cccc(Cl)c2)nc(Nc2cccc(Cl)c2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HHHQYPRDURLKRQ-UHFFFAOYSA-N Clc1nc2nc(n1)Oc1ccc3ccccc3c1Cc1c(ccc3ccccc13)Oc1nc(Cl)nc(n1)OCc1cccc(n1)CO2 chembl_34 4.0 [] [] [] gram-negative +GTYDYZDUXDHIIG-UHFFFAOYSA-N CC1(C)c2ccccc2Oc2nc(Cl)nc(n2)OCc2cccc(n2)COc2nc(Cl)nc(n2)Oc2ccccc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DSEJTOQXEDXZMO-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(C)C1Nc1nnc(Sc2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Cl)cc3)n2)s1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FLAJKOFXEMKADB-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(C)C1Nc1nnc(Sc2nc(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)n2)s1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +AROSZSODKNRVCP-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(C)C1Nc1nnc(Sc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)s1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PFINVHAHJQEKNF-RDRPBHBLSA-N O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MSWNGKMJRFFYJY-QGMBQPNBSA-N Nc1nc(N)nc(Nc2ccc(C(=O)N/N=C/c3ccco3)cc2)n1 chembl_34 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YKVIBWUHKJCFMC-VFCFBJKWSA-N O=C(N/N=C/c1ccccc1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +YWVAFGKAVNYSSZ-UHFFFAOYSA-N CC(C)(C)Nc1nc(NN)nc(NC(C)(C)C)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QUAVODQWNFOJKH-UHFFFAOYSA-N COc1nc(Sc2cccc(F)c2)nc(-c2ccc(C#N)cc2)n1 chembl_34 6.0 6.0 fungi +LUTNLJBJSKWUNC-UHFFFAOYSA-N COc1nc(Sc2ccc(F)cc2)nc(-c2ccc(C#N)cc2)n1 chembl_34 6.0 gram-positive +VEUSVMIZKUSODM-UHFFFAOYSA-N COc1nc(Sc2cccc(Cl)c2)nc(-c2ccc(C#N)cc2)n1 chembl_34 5.0 6.0 fungi +FWXWEMOGSXUTJL-UHFFFAOYSA-N COc1nc(Sc2ccc(Cl)cc2)nc(-c2ccc(C#N)cc2)n1 chembl_34 6.0 fungi +DDWCYBUHSARUDM-UHFFFAOYSA-N Nc1nc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)nnc1-c1ccccc1 chembl_34 5.0 gram-negative +SRFULKNMOLQIPA-UHFFFAOYSA-N COc1ccccc1C1=NN=C2C(F)CC3=C(C(C4CC4)C=C(C(=O)O)C3=O)N2C1 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FHJVAAACXWUKJL-UHFFFAOYSA-N COc1ccc(C2=NN=C3C(F)CC4=C(C(C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1OC chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SEMIQEDIBNCCEI-UHFFFAOYSA-N Cc1ccc(C2=NN=C3C(F)CC4=C(C(C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +WGLFKVYLGIOZLQ-UHFFFAOYSA-N O=C(O)C1=CC(C2CC2)C2=C(CC(F)C3=NN=C(c4ccccc4F)CN32)C1=O chembl_34 7.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QBZLINORMXULDL-UHFFFAOYSA-N O=C(O)C1=CC(C2CC2)C2=C(CC(F)C3=NN=C(c4ccc([N+](=O)[O-])cc4)CN32)C1=O chembl_34 7.0 7.0 gram-positive +QBROEGKVXRLQMS-UHFFFAOYSA-N Nc1ccc(C2=NN=C3C(F)CC4=C(C(C5CC5)C=C(C(=O)O)C4=O)N3C2)cc1 chembl_34 7.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +KRQHCFHXWXCBKF-UHFFFAOYSA-N O=C(O)C1=CC(C2CC2)C2=C(CC(F)C3=NN=C(c4cccc(Cl)c4)CN32)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VEQKHZWOZRIJGK-UHFFFAOYSA-N O=C(O)C1=CC(C2CC2)C2=C(CC(F)C3=NN=C(c4ccc(Cl)cc4)CN32)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ARJXRYFNKZIMJA-MRXNPFEDSA-N COc1ccc(-c2cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)o2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SJKNFHUFHNQGIL-HXUWFJFHSA-N COc1ccc(-c2ccc3c(c2)oc(=O)n3CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(F)c1 chembl_34 5.0 [] [] [] gram-negative +LHPZEVAWBNXPPL-UHFFFAOYSA-N COc1ccc(-c2cnc3c(c2)CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C3=O)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VPTNKGQTPBSDIV-GOSISDBHSA-N COc1ccc(-c2cn3c(n2)CN(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3=O)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +TWNONWXZEPRFOL-HHHXNRCGSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +WXVFOGARZOBDCD-RUZDIDTESA-N CC(C)(O)c1ccc(C#Cc2ccc3c(c2)CN(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3=O)cc1 chembl_34 5.5 gram-negative +ROZYIKHDPMGEAY-HXUWFJFHSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(O)COC3)ccc2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 5.0 gram-negative +ADZPIXYXMCPJLG-OAQYLSRUSA-N CC(C)(O)C#CC#Cc1ccc2c(c1)CN(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2=O chembl_34 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +MXGXPNRYVORODU-HSZRJFAPSA-N CC(C)(O)c1ccc(C#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)cc1 chembl_34 6.5 gram-negative +UOIRKRQJXJETJS-GOSISDBHSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(O)COC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +AYTKPADAIZUCBP-LJQANCHMSA-N CC(C)(O)C#CC#Cc1cc2n(c1)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2 chembl_34 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +OQBHHVVJBNFGFX-HSZRJFAPSA-N CC(C)(O)c1ccc(C#Cc2cc3c(s2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)cc1 chembl_34 6.5 gram-negative +DCRCKIOTSRMPGL-GOSISDBHSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(O)COC3)sc2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 5.0 gram-negative +NAHHEYFDXNUHIZ-LJQANCHMSA-N CC(C)(O)C#CC#Cc1cc2c(s1)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2 chembl_34 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +MKYXCVVPYAGPGV-JOCHJYFZSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(O)COC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +RCVIUJCFSNMRDD-OAQYLSRUSA-N C[C@@](CCN1Cc2cc(C#CC#CCN3CCOCC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +BVYXOWCVBADIAQ-HSZRJFAPSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CO)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.5 gram-negative +ROJCZRUQKASCDT-LJQANCHMSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(CO)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +GDQRXRBEHLAKGY-GQIGUUNPSA-N C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@H]3CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 7.0 gram-negative +GDQRXRBEHLAKGY-RZQQEMMASA-N C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 7.0 gram-negative +UWYMDPPFVSZDGE-VZYDHVRKSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(N)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.Cl chembl_34 6.5 gram-negative +ICBIJTMCBBVBBM-GMUIIQOCSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(N)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.Cl chembl_34 6.5 gram-negative +IGDUVBBZILMBCM-DENIHFKCSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc([C@H](O)CO)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +CPNJZWZJAWNRHF-MAUKXSAKSA-N C[C@@](CCN1Cc2cc(C#CC#C[C@H](O)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 5.0 gram-negative +QSPASSAXRORLKO-JOCHJYFZSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(CNS(C)(=O)=O)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +ZMINVWIIEVWCDZ-GOSISDBHSA-N C[C@@](CCN1Cc2cc(C#CC#CCNS(C)(=O)=O)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 5.5 gram-negative +JDIYNEAMAMXYKU-HHHXNRCGSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(COC(=O)N4CCC(O)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +KULLPTFZLIDHPA-HSZRJFAPSA-N C[C@@](CCN1Cc2cc(C#CC#CCOC(=O)N3CCC(O)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +QPNKZANQFNZROL-JOCHJYFZSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(O)COC4)cc3)sc2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +IRNDSBVEILVINY-XMSQKQJNSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc([C@H](O)CO)cc3)sc2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +XHPLAXHXIMHISM-LJQANCHMSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(CO)CC3)sc2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +FWOMEOOMZSWKEC-IAMHBRQHSA-N C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@H]3CO)sc2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.5 gram-negative +FWOMEOOMZSWKEC-XBHMSOGKSA-N C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CO)sc2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.5 gram-negative +GJUOWFYOROLAPN-GMUIIQOCSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(N)CC3)sc2C1=O)(C(=O)NO)S(C)(=O)=O.Cl chembl_34 6.0 gram-negative +HNEAVSSMTMLXIN-LJQANCHMSA-N COc1ccc(-c2cc3c(s2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)c(F)c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +HKFPYIZPYVWIPB-RUZDIDTESA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +QHECGCGFKLRGDA-RUZDIDTESA-N C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)sc2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +BYDRVBMZUCDIRW-OAQYLSRUSA-N COc1ccc(-c2ccc3c(c2)CN(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3=O)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JKLWIZMLGOFKFN-ZCVJKFOLSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc([C@@H]4C[C@H]4CO)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +JKLWIZMLGOFKFN-ZILOHOTNSA-N C[C@@](CCN1Cc2cc(C#Cc3ccc([C@H]4C[C@@H]4CO)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +ARJXRYFNKZIMJA-INIZCTEOSA-N COc1ccc(-c2cn(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)c(=O)o2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MOTPIMZRDHMLFU-GOSISDBHSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(N)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 7.0 gram-negative +ZJEGOONOBZYPCN-LJQANCHMSA-N CNC1(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1 chembl_34 7.0 gram-negative +CABOMMUIXDDELT-HXUWFJFHSA-N CN(C)C1(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1 chembl_34 6.0 gram-negative +WXFGKBFHLHPDBW-LJQANCHMSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(CN)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 5.0 gram-negative +CCGOILUUXMFWEY-JOCHJYFZSA-N C[C@@](CCN1Cc2cc(C#CC#CCN3CCC(O)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +HWZWFZYNQAGOQG-JOCHJYFZSA-N CN1CCC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1 chembl_34 5.0 gram-negative +PCXCOBZRMAAZHO-OAQYLSRUSA-N CN1CCC(F)(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1 chembl_34 6.0 gram-negative +OTBPGCNCYNAOKJ-XMMPIXPASA-N C[C@@](CCN1Cc2cc(C#CC#CC3CCN(C4COC4)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +ZGSSRMCYVIDZBN-HXUWFJFHSA-N CN1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1 chembl_34 6.0 gram-negative +VYQDZTOCUMYPNV-LJQANCHMSA-N C[C@@](CCN1Cc2cc(C#CC#CC3CNC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 5.0 gram-negative +IPQXVVDWTSLWOF-JOCHJYFZSA-N C[C@@](CCN1Cc2cc(C#CC#CC3CN(C4COC4)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +SKEFWYGKZDVQQO-LJQANCHMSA-N CN1CC(F)(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1 chembl_34 6.0 gram-negative +IYFZBFVPVDFATK-GOSISDBHSA-N C[C@@](CCN1Cc2cc(C#CC#CC3(F)CNC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +APPPIBHSMMZCLT-OAQYLSRUSA-N C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 7.0 gram-negative +NDNZFNPAEWHMLB-OAQYLSRUSA-N C[C@@](CCN1Cc2cc(C#CC#CC3CN(CC(F)F)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 7.0 gram-negative +MTAWDDBMNGWDNS-OAQYLSRUSA-N CCN1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1 chembl_34 6.0 gram-negative +HSZDYVBLCNGULG-JOCHJYFZSA-N CC(C)N1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1 chembl_34 7.0 gram-negative +PCBKVWPRZYCNFU-OAQYLSRUSA-N C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCO)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +ZUJNGUNTPOGRRG-HSZRJFAPSA-N CC(C)(O)CN1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1 chembl_34 6.0 gram-negative +AFDVDAHTBLHGPV-OAQYLSRUSA-N CC(=O)N1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1 chembl_34 6.0 gram-negative +LFMKHSICZMUNDU-ZLGUVYLKSA-N C[C@]1(CO)C[C@@H]1C#CC#Cc1cc2n(c1)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C2 chembl_34 7.0 [] [] [] gram-negative +LFIRWIMLICSGAH-BEVDRBHNSA-N C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@]3(F)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +DTQVWPQYWBXTEI-QUJKESNLSA-N C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3[C@@H](O)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +DTQVWPQYWBXTEI-QTQZEZTPSA-N C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@H]3[C@H](O)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 gram-negative +RSBPYSTVZQAADE-RQJHMYQMSA-N NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UAYIKGFZVRXKHW-JSQHFAPDSA-N Cl.Cl.N=C(N)NCCNC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3OC(CCCCCCCCCCCNc4ccc([N+](=O)[O-])c5nonc45)O[C@@H]23)[C@H]1C(=O)NCCNC(=N)N chembl_34 6.0 4.0 5.0 gram-positive +DEGQEGOLFDRAJK-CHAKPDIWSA-N CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCCCCCCCC1O[C@@H]3[C@@H]4C[C@H]([C@@H]3O1)[C@@H](C(=O)NCCNC(=N)N)[C@@H]4C(=O)NCCNC(=N)N)C2=O.Cl.Cl chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +CFXINWWLKVYSPR-JZNRJINZSA-N Cl.Cl.Cl.N=C(N)NCCNC(=O)[C@@H]1[C@@H]2C[C@@H]([C@H]3OC(CCCCCCCCCCCN)O[C@@H]23)[C@H]1C(=O)NCCNC(=N)N chembl_34 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +ZRRXFCZQGFNZJO-KNNMGNGSSA-N CCCCCCCCCCCCCCCC1O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@@H](C(=O)NCCNC(=N)NCc1ccccc1)[C@@H]3C(=O)NCCNC(=N)NCc1ccccc1.Cl.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YDYMQHRMBBGTBC-ZDORAHMYSA-N CCCCCCCC1O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@@H](C(=O)NCCNC(=N)NCc1ccccc1)[C@@H]3C(=O)NCCNC(=N)NCc1ccccc1.Cl.Cl chembl_34 6.0 4.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZJIWRHLZXQPFAD-LRYSGCCDSA-N CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BQEVYNRIJASRFH-XHSYXRSZSA-N Cl.Cl.N=C(N)NCCNC(=O)[C@@H]1[C@@H]2C[C@@H]([C@@H](OCc3ccc(C(F)(F)F)cc3)[C@H]2OCc2ccc(C(F)(F)F)cc2)[C@H]1C(=O)NCCNC(=N)N chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XUEFGIPBUNOEHI-OKVBILORSA-N CCCCCCCCCCCCCCCC1O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@@H](C(=O)NCCNC(=N)N)[C@@H]3C(=O)NCCNC(=N)N.Cl.Cl chembl_34 6.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +JOGYYZSDIBIYND-CCHCTTSKSA-N CCCCCCCC1O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@@H](C(=O)NCCNC(=O)c1ccc(C(=O)NC(=N)N)[nH]1)[C@@H]3C(=O)NCCNC(=O)c1ccc(C(=O)NC(=N)N)[nH]1.Cl.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DMAUGRLOUDAVCX-UHFFFAOYSA-N Cc1ccc2[nH]c3c[n+](C)ccc3c2c1.[I-] chembl_34 5.0 gram-positive +PSFDQSOCUJVVGF-UHFFFAOYSA-N Cc1nccc2c1[nH]c1ccccc12 chembl_34 3.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FPRXFCYDGVNBNQ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nc(N5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)c(F)c(S(=O)(=O)c5ccccc5)c4F)CC3)c(F)cc2c1=O chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CYONRKLMWYZFNL-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nc(Cl)nc(N5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)n4)CC3)c(F)cc2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +CHMIXNWRLDVBOJ-WOPWWUTRSA-N COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)N(C(=O)CN1CCOCC1)[C@@H](C)c1cccc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +IDDCLCISZLPNQP-UHFFFAOYSA-N O=C1C(O)=C(C(Nc2ccccn2)c2ccccc2O)C(=O)c2ccccc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +OVYNAJUPCQOFQM-UHFFFAOYSA-N CC(=O)c1ccnc(C2=CC(=O)c3ccccc3C2=O)c1 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +CMJJGPROXKSBGC-UHFFFAOYSA-N NS(=O)(=O)c1ccc2c(c1)-c1nnsc1CC2 chembl_34 6.0 [] [] [] fungi +LZEVOHGJRMKABC-UHFFFAOYSA-N O=[N+]([O-])c1ccc2c(c1)-c1nnsc1CC2 chembl_34 6.0 fungi +PFPBQRVBFWFAHA-UHFFFAOYSA-N O=c1[nH]nc(COc2cccc3ccccc23)o1 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UVLSZYZSGRAHRS-UHFFFAOYSA-N Sc1nnc(COc2ccc3ccccc3c2)o1 chembl_34 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MDUYSEODVOQXIS-UHFFFAOYSA-N Nc1nnc(COc2cccc3ccccc23)o1 chembl_34 4.0 [] [] [] fungi +XHTBGUDHBZLDQU-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2c(c1)nc(-c1ccc3c(c1)C(C)(C)CCC3(C)C)n2Cc1ccc2ccccc2c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +OHCIGDABVRPEJW-UHFFFAOYSA-N c1ccc(-c2ccc3c(c2)CCCC3)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HFKQOXTVBZGELF-JKEMJCCQSA-N O[C@@H]1[C@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)OC[C@@H](O)[C@H]1O chembl_34 4.0 4.0 [] [] [] gram-positive +WJZNZKHWJVFUPQ-ZBRFXRBCSA-N OC[C@H]1O[C@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WJZNZKHWJVFUPQ-SFFUCWETSA-N OC[C@H]1O[C@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WJZNZKHWJVFUPQ-ICUGJSFKSA-N OC[C@H]1O[C@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@H]1O chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HFKQOXTVBZGELF-KLWIRTJPSA-N O[C@@H]1[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)OC[C@@H](O)[C@H]1O chembl_34 6.0 6.0 [] [] [] gram-positive +WJZNZKHWJVFUPQ-UYTYNIKBSA-N OC[C@H]1O[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WJZNZKHWJVFUPQ-DISONHOPSA-N OC[C@H]1O[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@H]1O chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QFISNIMASPQVLU-XBAATEHMSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1 chembl_34 4.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MFBPRQKHDIVLOJ-AFFLPQGKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl chembl_34 7.0 4.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OKRNMQDBHYOORP-KTLPEVPJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN(CC)CC)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 4.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JJQJMYXFUNSOKH-UFZKLDAOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CNC3CCCCC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +NLOPQPNGSVZYAL-PYGIMHBNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CNC3CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NGGAZQQDPCFTNO-DZJIOEIMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCN(c4ccccc4)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +LPVYOTCPAHJHMS-FFZDHKNGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCN(C)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +GFSJYHPKHUVGNN-KTLPEVPJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCNCC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +WCHXDOBREGGHLM-KTLPEVPJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCOCC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +NKTRGPGCJXXBKY-DZJIOEIMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(N4CCCCC4)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PKZSVZOOTSNEGL-UFZKLDAOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(CO)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +CGZZDOZANHYITA-VPYOVXMUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(c4ccccc4)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +VKNDFGUUXCPJJQ-AIEHSFANSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(N(C)C)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FECFKMJRVPVHSV-FFZDHKNGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCCCC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +NRBCAOKMKIXOQB-KTLPEVPJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCCC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 4.5 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +UPLWHPJVMATMGH-JOGWJQRPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 4.0 [] [] ['Terpenoids'] gram-positive +NDERXIJMNXGIQD-SINKWZLYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RUKNLKYIGKSGOH-QQFUTDPWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(O)CC3)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SRTGLGXXYDLNBZ-GHXNOFRVSA-N CCOC(=O)/C(O)=C/C(=O)c1oc2ccc(Br)cc2c1C chembl_34 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JPMDRTPSCQBGIX-WQLSENKSSA-N CCOC(=O)/C(O)=C/C(=O)c1ccccc1C chembl_34 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KNHJOFAHOXSZND-XFFZJAGNSA-N CCOC(=O)/C(O)=C/C(=O)c1ccc(Cl)cc1 chembl_34 3.5 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NKIOYDIRLKFTAT-YHYXMXQVSA-N Cc1c(C(=O)/C=C(\O)C(=O)O)oc2ccc(Br)cc12 chembl_34 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KOARCYOFRFSLQT-POHAHGRESA-N Cc1ccccc1C(=O)/C=C(\O)C(=O)O chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AXUPTWPUOIHLIA-VAENJDROSA-N COC(=O)[C@@H](C)NC(=O)/C(O)=C/C(=O)c1oc2ccc(Br)cc2c1C chembl_34 4.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NMGIJWPSIBGGIE-GARZTLJTSA-N COC(=O)[C@@H](C)NC(=O)/C(O)=C/C(=O)c1ccccc1C chembl_34 3.5 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BCTOCJPAUOSRNZ-VNUQYUTRSA-N Cc1c(C(=O)/C=C(\O)C(=O)N[C@H](C)C(=O)O)oc2ccc(Br)cc12 chembl_34 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MMHFHEAXFHEOKB-JBBGTMGVSA-N Cc1ccccc1C(=O)/C=C(\O)C(=O)N[C@H](C)C(=O)O chembl_34 3.0 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HMJZECLYUKCVRS-UHFFFAOYSA-N CCOC(=O)c1cc(-c2ccc(Cl)cc2)no1 chembl_34 3.0 3.0 [] [] [] gram-positive +AXPGEAVDAJLSNO-MRVPVSSYSA-N Cc1c(-c2cc(C(=O)N[C@H](C)C(=O)O)on2)oc2ccc(Br)cc12 chembl_34 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JDMFMXZZMDKKFK-UHFFFAOYSA-N CCCCCCCCCNc1ccc(F)c(C(N)=O)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XUCFVNFJIGNITO-YDBCRQOGSA-N CCCCCCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O[C@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PUHIVHYKQJGHGB-LZXTVXTQSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PUHIVHYKQJGHGB-KASRVMMXSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]1C chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XUCFVNFJIGNITO-KASRVMMXSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GUDOQPABMAEOHA-UREGXXPDSA-N CCCCCCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)CNC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NCHDJQGSXTYQEA-RYRGUMINSA-N Clc1ccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZLKQBMGRZYIRAB-FYUVSABVSA-N O=[N+]([O-])c1ccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1 chembl_34 4.5 4.0 4.0 gram-positive +GKKZKBCPOQMFLT-GJPPONJTSA-N O=[N+]([O-])c1cccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1 chembl_34 4.5 4.0 4.0 gram-positive +VFKOPMCJZGBNHU-WMSJFFJKSA-N COc1ccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NKNHOYHSYMQKSZ-FEUJWCKSSA-N Cc1ccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1 chembl_34 4.5 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IKCQUWUKNRWRRH-WSPOYTSVSA-N Clc1ccc2ccc(/C=C/c3cccc(/C=N/c4ccccc4)c3)nc2c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JQMJAXRDHLKXAD-IWUXQYJBSA-N Cc1ccccc1/N=C/c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FZDSSXWOZBVXNN-AQOHJQAQSA-N FC(F)(F)c1ccccc1/N=C/c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QTQSPBYWYMKEPG-LTXFQSEHSA-N FC(F)(F)c1cccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HKEPWIWOVZGIEP-XAXKFQSNSA-N FC(F)(F)c1ccc(/N=C/c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PZFZTRCQJQJNNP-BQYQJAHWSA-N COC(=O)/C=C/C(=O)c1ccc(OC)cc1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DNHIDGXPLATSSQ-OUKQBFOZSA-N CN(C)C(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JOTIUAOARAQWHI-BQYQJAHWSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OXSTWJNSPJJYFO-CCEZHUSRSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZVSNJDRAKLCSST-MDZDMXLPSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +CXYDAXPNVWRNBC-MDZDMXLPSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1ccccc1[N+](=O)[O-] chembl_34 6.0 acid-fast +MGBWGQZSHVVESF-MDZDMXLPSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NYZOQLMZCUNQLZ-CMDGGOBGSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1cccc(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GRLOWGHIGVOMJS-MDZDMXLPSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1ccccc1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VQJCCYGBPLGAMM-VAWYXSNFSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(OCC)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RZLYILDHQIDAKU-MDZDMXLPSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SFWLVFUEKUVGHP-CMDGGOBGSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1cccc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BAIRIRHTCFZUKU-ZHACJKMWSA-N CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(OC)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +INRSBXGYWTVUTN-VOTSOKGWSA-N CCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZVZPBTOCKZWTJZ-BUHFOSPRSA-N CCN(C)C(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QNXUVGOTCWSQNE-CMDGGOBGSA-N CCN(C)C(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +PFNUNQLIXISHBQ-CMDGGOBGSA-N CCN(C)C(=O)/C=C/C(=O)c1ccccc1[N+](=O)[O-] chembl_34 7.0 acid-fast +JTILRPAQNASSOH-CMDGGOBGSA-N CCN(C)C(=O)/C=C/C(=O)c1ccc(F)cc1 chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +SGNWYJAAVJRMQK-BQYQJAHWSA-N CCN(C)C(=O)/C=C/C(=O)c1cccc(F)c1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +NZMUFMNYSQKJPI-CMDGGOBGSA-N CCN(C)C(=O)/C=C/C(=O)c1ccccc1F chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +BQFOMZACJKHXRZ-ZHACJKMWSA-N CCOc1ccc(C(=O)/C=C/C(=O)N(C)CC)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RHLOJRMOJZRVFI-CMDGGOBGSA-N CCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RYMLUEKKLDCPQU-BQYQJAHWSA-N CCN(C)C(=O)/C=C/C(=O)c1cccc(Cl)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ARLTVMJYLQUEOV-CMDGGOBGSA-N CCN(C)C(=O)/C=C/C(=O)c1ccccc1Cl chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AWDRZPRGFVHIDH-BQYQJAHWSA-N CCN(C)C(=O)/C=C/C(=O)c1cccc(Br)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AZWSTUBZNDADPS-MDZDMXLPSA-N CCN(C)C(=O)/C=C/C(=O)c1ccc(OC)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GVGOFALVIGWFAP-CMDGGOBGSA-N CCN(C)C(=O)/C=C/C(=O)c1cccc(OC)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AGDGUBMQRGKSCX-MDZDMXLPSA-N CCN(C)C(=O)/C=C/C(=O)c1ccccc1OC chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AIDHVQPWHVIKGQ-BQYQJAHWSA-N CN(C)C(=O)/C=C/C(=O)c1ccc(Br)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JRYPUWCWUWHJIS-GQCTYLIASA-N CN(C)C(=O)/C=C/C(=O)c1ccc2c(c1)OCO2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MGJJDNQWAAXBEZ-AATRIKPKSA-N CN(C)C(=O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LXMZJHXTQVFZDT-AATRIKPKSA-N CN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PIEYWIHWFNVTRK-BQYQJAHWSA-N CN(C)C(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +VIAOLOYRJAZIQJ-BQYQJAHWSA-N CN(C)C(=O)/C=C/C(=O)c1ccccc1[N+](=O)[O-] chembl_34 6.0 acid-fast +KNGDZMDWXPRFBU-VOTSOKGWSA-N CN(C)C(=O)/C=C/C(=O)c1cccc(C(F)(F)F)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OGOIJDLLXYAMDL-BQYQJAHWSA-N CN(C)C(=O)/C=C/C(=O)c1ccc(F)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LJZCQHNFHDNYBX-VOTSOKGWSA-N CN(C)C(=O)/C=C/C(=O)c1cccc(F)c1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +YNMDODNQBYVGJI-BQYQJAHWSA-N CN(C)C(=O)/C=C/C(=O)c1ccccc1F chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +BAGPFKZWAJYDNS-MDZDMXLPSA-N CCOc1ccc(C(=O)/C=C/C(=O)N(C)C)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FBAUZMXPJJBDMQ-BQYQJAHWSA-N CN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OUFWEOSJMBQMRL-VOTSOKGWSA-N CN(C)C(=O)/C=C/C(=O)c1cccc(Cl)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OQOLQUBYGIXUBI-BQYQJAHWSA-N CN(C)C(=O)/C=C/C(=O)c1ccccc1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BGFNYGFETUQVBU-VOTSOKGWSA-N CN(C)C(=O)/C=C/C(=O)c1cccc(Br)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BQCOXZNEGHXKGD-CMDGGOBGSA-N COc1ccc(C(=O)/C=C/C(=O)N(C)C)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +AEMZGKUWIGQDPJ-BQYQJAHWSA-N COc1cccc(C(=O)/C=C/C(=O)N(C)C)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VOZHHTXGJQELBY-CMDGGOBGSA-N COc1ccccc1C(=O)/C=C/C(=O)N(C)C chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LNPTZFXLOOOUNT-BUHFOSPRSA-N CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccc(OCc2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RHMLPKYDBDEHIR-VOTSOKGWSA-N CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)C1CC1 chembl_34 6.0 [] [] [] acid-fast +WSJHNHYLDDMSQH-BUHFOSPRSA-N CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KSYDMMMLKIPVGK-ZHACJKMWSA-N CCOc1ccc(C(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZVYCZVKARZSGSO-OUKQBFOZSA-N CC(C)OC(=O)/C=C/C(=O)c1ccc(OCc2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FAKXHUMISOPINW-AATRIKPKSA-N CC(C)OC(=O)/C=C/C(=O)C1CC1 chembl_34 6.0 [] [] [] acid-fast +KZGOHOUBXAAVEE-SNAWJCMRSA-N CC(=O)/C=C/C(=O)OC(C)C chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] acid-fast +RXTSXOOTOKMIKF-AATRIKPKSA-N CC(C)OC(=O)/C=C/C(=O)c1ccco1 chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] acid-fast +RVLBIKIWGNLNNK-BQYQJAHWSA-N CC(C)OC(=O)/C=C/C(=O)c1ccc(Br)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PBUNMVGWPHRPJD-BQYQJAHWSA-N CC(C)OC(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +WIQJFTPNYPSQTE-AATRIKPKSA-N CC(C)OC(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SHZMDSVRUFURDN-ZHACJKMWSA-N CC(C)OC(=O)/C=C/C(=O)c1cccc2ccccc12 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LJJPCRLVEPBLJH-OUKQBFOZSA-N CC(C)OC(=O)/C=C/C(=O)c1ccc(Oc2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DPLHBBVPSCLOQD-OUKQBFOZSA-N CC(C)OC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CYQSYLFAICFZTG-GQCTYLIASA-N CC(C)OC(=O)/C=C/C(=O)c1ccc2c(c1)CCO2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QELXMJHLVMTAMY-GQCTYLIASA-N CC(C)OC(=O)/C=C/C(=O)c1ccc2c(c1)OCO2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KNAZAXASHAJCAN-SOFGYWHQSA-N COc1ccc(C(=O)/C=C/C(=O)OC(C)C)cc1OC chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SDXVIILQCVZGOK-SOFGYWHQSA-N COc1ccc(OC)c(C(=O)/C=C/C(=O)OC(C)C)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NCQWAJVKBLBHKQ-BQYQJAHWSA-N COc1cccc(C(=O)/C=C/C(=O)OC(C)C)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RTFKHBOMKWWBOU-CMDGGOBGSA-N COc1ccccc1C(=O)/C=C/C(=O)OC(C)C chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QVFBCFGORAOBAR-MDZDMXLPSA-N CCOc1ccc(C(=O)/C=C/C(=O)OC(C)C)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BTHAFBCLNFVTEC-CMDGGOBGSA-N Cc1ccc(C(=O)/C=C/C(=O)OC(C)C)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RWNXINRAGFOTRP-CMDGGOBGSA-N CC(C)OC(=O)/C=C/C(=O)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JHGFDXDRIKTXIY-CMDGGOBGSA-N COc1ccc(C(=O)/C=C/C(=O)OC(C)C)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PQWFCAITADMFPE-OUKQBFOZSA-N CCOC(=O)/C=C/C(=O)c1ccc(OCc2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RYESNZCDHSIFDI-SNAWJCMRSA-N CCOC(=O)/C=C/C(C)=O chembl_34 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] acid-fast +AYGGXIICBGOISY-AATRIKPKSA-N CCOC(=O)/C=C/C(=O)c1ccco1 chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] acid-fast +ZLQHJDFXKLKCEE-BQYQJAHWSA-N CCOC(=O)/C=C/C(=O)c1ccc(Br)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FTCLBQYRDUKDEE-BQYQJAHWSA-N CCOC(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +OJIGOFYKQNIICL-AATRIKPKSA-N CCOC(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PPWFQPLAIHDQGR-ZHACJKMWSA-N CCOC(=O)/C=C/C(=O)c1cccc2ccccc12 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DSHROLGEFBTJEL-OUKQBFOZSA-N CCOC(=O)/C=C/C(=O)c1ccc(Oc2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UZXQPFDXSJUCSB-OUKQBFOZSA-N CCOC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RNKSNGHQVGOZSB-GQCTYLIASA-N CCOC(=O)/C=C/C(=O)c1ccc2c(c1)CCO2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PWVKNUOCOTZSQK-GQCTYLIASA-N CCOC(=O)/C=C/C(=O)c1ccc2c(c1)OCO2 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WXFQMQWBEXMWOA-SOFGYWHQSA-N CCOC(=O)/C=C/C(=O)c1ccc(OC)c(OC)c1 chembl_34 6.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +RYXGQMXUSWRCMK-SOFGYWHQSA-N CCOC(=O)/C=C/C(=O)c1cc(OC)ccc1OC chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SMKHTDPMFSZACB-BQYQJAHWSA-N CCOC(=O)/C=C/C(=O)c1cccc(OC)c1 chembl_34 6.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +QRZHRCLMNYJSIE-CMDGGOBGSA-N CCOC(=O)/C=C/C(=O)c1ccccc1OC chembl_34 6.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +DSQIOKOMWJSDTJ-MDZDMXLPSA-N CCOC(=O)/C=C/C(=O)c1ccc(OCC)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ACXLBHHUHSJENU-CMDGGOBGSA-N CCOC(=O)/C=C/C(=O)c1ccccc1 chembl_34 6.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +XNQHIPSJGRPIIW-CMDGGOBGSA-N CCOC(=O)/C=C/C(=O)c1ccc(OC)cc1 chembl_34 6.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +NIWOWYFOQHUQGU-VAWYXSNFSA-N COC(=O)/C=C/C(=O)c1ccc(OCc2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KCWWYIWRHMLBOX-BQYQJAHWSA-N COC(=O)/C=C/C(=O)C1CCCCC1 chembl_34 6.0 [] [] [] acid-fast +GLVNZYODMKSEPS-ONEGZZNKSA-N COC(=O)/C=C/C(C)=O chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] acid-fast +LUQNGLDRJGMLJO-SNAWJCMRSA-N COC(=O)/C=C/C(=O)c1ccco1 chembl_34 6.0 [] [] [] acid-fast +COBOPPYUVABISM-VOTSOKGWSA-N COC(=O)/C=C/C(=O)c1ccc(Br)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WTXPAVBQCZLDIE-VOTSOKGWSA-N COC(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +DSJFAVBIEUTRCE-SNAWJCMRSA-N COC(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DXHUDNVVYUHMJG-MDZDMXLPSA-N COC(=O)/C=C/C(=O)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IBWMYJRVVMTBCL-VAWYXSNFSA-N COC(=O)/C=C/C(=O)c1ccc(Oc2ccccc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +YUZZUVMEFXTBKE-VAWYXSNFSA-N COC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OHTXATRIAPYLPX-HWKANZROSA-N COC(=O)/C=C/C(=O)c1ccc2c(c1)CCO2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AYLOYUVBEITOQA-HWKANZROSA-N COC(=O)/C=C/C(=O)c1ccc2c(c1)OCO2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HWFBZCHUTWPZIH-FNORWQNLSA-N COC(=O)/C=C/C(=O)c1ccc(OC)c(OC)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KEMWYNZHXYFCPE-FNORWQNLSA-N COC(=O)/C=C/C(=O)c1cc(OC)ccc1OC chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PCFLOLLSNUZMSM-VOTSOKGWSA-N COC(=O)/C=C/C(=O)c1cccc(OC)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DJAHJCWACUSPJN-BQYQJAHWSA-N COC(=O)/C=C/C(=O)c1ccccc1OC chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CUCPCTKCBHSBDW-CMDGGOBGSA-N CCOc1ccc(C(=O)/C=C/C(=O)OC)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SZDKHFAFBYVCTN-BQYQJAHWSA-N COC(=O)/C=C/C(=O)c1ccc(C)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZNEGOHIZLROWAT-BQYQJAHWSA-N COC(=O)/C=C/C(=O)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KYZZYLRKANYKBV-PQXWXIPOSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21.[Br-] chembl_34 5.0 acid-fast +LAONMQJSFAWGTR-SESTXTCCSA-N C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21.[Br-] chembl_34 5.5 acid-fast +ARPFRHBFSVPTGK-UHFFFAOYSA-N N#CC1=C(Cl)c2ccc(-c3cccs3)nc2CC1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +CTBGHWROCJPDCD-UHFFFAOYSA-N ClC1=C(c2cn(Cc3ccccc3)nn2)CCc2nc(-c3cccs3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DCGARLYFMHFGLP-UHFFFAOYSA-N Cc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GKYLWCZVXDJSGD-UHFFFAOYSA-N CCc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KAEASZMGYPFHPZ-UHFFFAOYSA-N COc1cccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LTSPBZOUBHSHMD-UHFFFAOYSA-N COc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YQMKMUWCXJLQJD-UHFFFAOYSA-N FC(F)(F)c1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NWUDYRIBZLJZNJ-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 acid-fast +UFTJLGOROWESBP-UHFFFAOYSA-N Cc1cc(C)c(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GOGFKCGHOHYLAY-UHFFFAOYSA-N COc1cc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc(OC)c1OC chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +TXKYVNFFTBFAKK-UHFFFAOYSA-N Fc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CCAVDLYYWYGZSQ-UHFFFAOYSA-N ClC1=C(c2cn(Cc3cccc(Br)c3)nn2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XFKADLFVZNMFCL-UHFFFAOYSA-N ClC1=C(c2cn(Cc3ccc(Br)cc3)nn2)CCc2nc(-c3cccs3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GUTFLSVHSYUYCY-UHFFFAOYSA-N ClC1=C(c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PVDWYQZPXNOOPE-UHFFFAOYSA-N Fc1cc(Br)ccc1Cn1cc(C2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ILCDVINWXKFEKW-UHFFFAOYSA-N Fc1ccc(Cn2cc(C3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WTINGRXDSLFUKC-GGENCQROSA-N CCCCCCC[C@@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1COC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)[C@H](C)CC chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JEDRFBJNAMGAOV-SYSKZKNSSA-N CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)c2c(cc(O)c3c2C[C@H](O)C[C@]3(C)O)[C@](C)(O)C1=O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +AJUFJWUHEGAOEN-OJLOEHOFSA-N CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@]1(C)C(=O)C2=COC(c3c(C)cccc3O)=CC2=C(Br)C1=O chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +VJHUSRCFHWWYCT-LWGLPVJESA-N CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@]1(C)C(=O)C2=COC(C3=C(C)C[C@@H](O)CC3=O)=CC2=C(Br)C1=O chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +YAOGUJDXPSORMO-SPQRFVMMSA-N CCCCCC[C@H](C)/C=C(\C)C(=O)O chembl_34 5.0 ['Branched fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +RQTDORUGVRDBLB-WQRLADHGSA-N CC(C)=CCc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@@]2(O)[C@@]45O[C@@H]4[C@H](O)[C@@H](C(C)(C)O)O[C@H]5CC[C@]2(C)[C@@]31C chembl_34 5.0 5.0 ['Indole-Diterpenoid alkaloids (Penitrems)'] ['Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] fungi +QZBRONWINVVXQI-FOQDWJSNSA-N CC(C)=CCc1cccc2[nH]c3c(c12)C[C@@H]1CC[C@]2(O)[C@](C)(CCC(=O)[C@@]24O[C@@H]4[C@@H]2O[C@H](C=C(C)C)OC(C)(C)[C@@H]2O)[C@@]31C chembl_34 5.0 5.0 ['Indole-Diterpenoid alkaloids (Penitrems)'] ['Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +WOCMMNOTRDWUKV-JCSWOICYSA-N CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6cccc(C[C@H](O)C(C)(C)Cl)c56)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O chembl_34 4.0 ['Indole-Diterpenoid alkaloids (Penitrems)'] ['Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +HASSXTLCIPVJFU-AYSLCWCTSA-N C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C2=COC(C3=C(C)CCCC3=O)=CC2=C(Cl)C1=O chembl_34 6.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +JIZVPYCGEUQNEV-DOZLGCNXSA-N C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +XYLYGSLMKLFYOS-DOZLGCNXSA-N C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C3=C(C)CCCC3=O)OC=C2C1=O chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +CLDAFARNIIPXFB-XAKYZHLCSA-N CO[C@@H]1CO[C@@]2(CC3=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c4c(C)cc(O)cc4O)[C@@H]3CO2)C1 chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-negative +CLDAFARNIIPXFB-PFLVQTMVSA-N CO[C@H]1CO[C@@]2(CC3=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c4c(C)cc(O)cc4O)[C@@H]3CO2)C1 chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-negative +SXPPORPJSMJHSW-JVVYCOJMSA-N CCC(CC1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1)OC chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-negative +XPNXUEDCSPFQFB-YYSFKGJASA-N CC[C@H](C)CCCc1c(O)ccc2c1O[C@]1(NC(=O)C(Cl)=C1Cl)C2=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +KFMBHWBBWMOILQ-KRWDZBQOSA-N CC(C)CCCc1c(O)ccc2c1O[C@]1(NC(=O)C(Cl)=C1Cl)C2=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +QZEBDRZCDJCUAZ-KRWDZBQOSA-N CCCCCCc1c(O)ccc2c1O[C@]1(NC(=O)C(Cl)=C1Cl)C2=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +QURWKLFOAGYFEG-JTQLQIEISA-N CC[C@H](C)CCCc1c(O)ccc(C(=O)c2cc(Cl)c(Cl)[nH]2)c1O chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +SVZSIQHNDAETKX-UHFFFAOYSA-N CC(C)CCCc1c(O)ccc(C(=O)c2cc(Cl)c(Cl)[nH]2)c1O chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +JLMAELSVRMOUSB-UHFFFAOYSA-N CCCCCCc1c(O)ccc(C(=O)c2cc(Cl)c(Cl)[nH]2)c1O chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +WMKWPEBMZCUXQG-OVWNDWIMSA-N CC[C@H](C)CCCc1c(O)ccc2c1O[C@]1(C2=O)C(Cl)=C(Cl)C(=O)N1C chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +WBYVIPGWSMCVAL-SFHVURJKSA-N CC(C)CCCc1c(O)ccc2c1O[C@]1(C2=O)C(Cl)=C(Cl)C(=O)N1C chembl_34 5.5 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +ZSUZJBBHPTXKIV-SFHVURJKSA-N CCCCCCc1c(O)ccc2c1O[C@]1(C2=O)C(Cl)=C(Cl)C(=O)N1C chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +PVYCEZWAQAVZKI-WLRWDXFRSA-N CC[C@H](C)CCCc1c(O)ccc2c1O[C@@]1(C=C(Cl)C(=O)N1C)C2=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +LSGVMZOATLSWMV-SFHVURJKSA-N CC(C)CCCc1c(O)ccc2c1O[C@@]1(C=C(Cl)C(=O)N1C)C2=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +ZOPYLEWDDXYPPF-SFHVURJKSA-N CCCCCCc1c(O)ccc2c1O[C@@]1(C=C(Cl)C(=O)N1C)C2=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +GQYPMKBHHLCCIP-YPMLDQLKSA-N CC[C@H](C)CCCc1c(O)ccc2c1O[C@@]1(C=C(Cl)C(=O)N1)C2=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +HPGNDGBXUJKDGD-UHFFFAOYSA-N CC1(C)CCC(NC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +RNJQQUREALOXBR-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCCCC3)cc21 chembl_34 6.0 [] [] ['Polyketides'] acid-fast +DYSHHTKMFBJEPK-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCSCC3)cc21 chembl_34 6.0 [] [] ['Polyketides'] acid-fast +BAOZBYZSQIHLPB-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +OOONHOBWYRTNCW-UHFFFAOYSA-N O=C(NCCc1ccccc1F)c1cc2c(o1)C(=O)c1ccccc1C2=O chembl_34 6.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +KGEKSIGSXQBXAY-PXDATVDWSA-N CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)CS[C@H]12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZUHACDKSEGOKGH-GOTSBHOMSA-N COc1cc(O)c(C(=O)CC(C)C)c2c1[C@]1(O)C(O)=C(C(=O)C(C)C)C(=O)C[C@]1(OC)O2 chembl_34 5.5 4.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +XJMCXQAGHPPOBA-UHFFFAOYSA-N COC1=C(C(=O)CC(C)C)C(=O)C(O)C1(C)C chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +WZATXOQTQBKKRR-VJIIUMCMSA-N COc1ccc(-c2cn(C[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HHVZQYYBTRVVID-SICLCFRPSA-N CCCCc1ccc(-c2cn(C[C@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HHVZQYYBTRVVID-BGADILHRSA-N CCCCc1ccc(-c2cn(C[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LHDSKPUXZNVPIS-DUZJBNPBSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](Cn2cc(-c3ccccn3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LHDSKPUXZNVPIS-AUHWBIRGSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](Cn2cc(-c3ccccn3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GYBBISDJNDUAHP-DGOYPXIDSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](Cn2cc(-c3ccccc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GYBBISDJNDUAHP-ZDIRJWRDSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](Cn2cc(-c3ccccc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AJSCOTYUVQMUEU-DGOYPXIDSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@H](Cn2cc(-c3ccccc3)nn2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AJSCOTYUVQMUEU-ZDIRJWRDSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](Cn2cc(-c3ccccc3)nn2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PNMBQAHYVPEJTH-LSQNQNPCSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](Cn2cc(-c3ccc(Cl)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PNMBQAHYVPEJTH-JFCYJPFHSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](Cn2cc(-c3ccc(Cl)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YPNIMBNDOQFFLE-LSQNQNPCSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](Cn2cc(-c3ccc(F)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YPNIMBNDOQFFLE-JFCYJPFHSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](Cn2cc(-c3ccc(F)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GLBVUNGDFBWWLI-QSWBVLJOSA-N COc1cccc(-n2cc(COC[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)c1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FCHALUORPCBLOR-BNXRQLTHSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3cccc(C(F)(F)F)c3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FCHALUORPCBLOR-UTWKCEOSSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc2cn(-c3cccc(C(F)(F)F)c3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CZNFUORSNQQLNT-BNXRQLTHSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3ccc(OC(F)(F)F)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CZNFUORSNQQLNT-UTWKCEOSSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc2cn(-c3ccc(OC(F)(F)F)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BQZYOQQYBIPKBE-ZZQPUICUSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3ccc(SC)cc3)nn2)CC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +XDNXTCWSWMANGE-NJLDEYJGSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc2cn(-c3ccc(SC)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZYCFHDXSMGEBAZ-QSWBVLJOSA-N COc1ccc(-n2cc(COC[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WDBOZRXGHNVEPP-MWFPUNRZSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3ccc(C(C)C)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WDBOZRXGHNVEPP-HWRRTJHDSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc2cn(-c3ccc(C(C)C)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NJJXHKXQSLEZJF-MWFPUNRZSA-N CCCc1ccc(-n2cc(COC[C@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +NJJXHKXQSLEZJF-HWRRTJHDSA-N CCCc1ccc(-n2cc(COC[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QKCRSDSPWZKTSE-KHXYCYAVSA-N CCc1ccc(-n2cc(COC[C@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +QKCRSDSPWZKTSE-OXAKJOOVSA-N CCc1ccc(-n2cc(COC[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OZFJNEJDGHUFDG-RELWRABSSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3ccc(C)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OZFJNEJDGHUFDG-RKPUUHGCSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc2cn(-c3ccc(C)cc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FSVISPSZEWFEIA-LSQNQNPCSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@H](Cn2cc(-c3ccc(Cl)cc3)nn2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FSVISPSZEWFEIA-JFCYJPFHSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](Cn2cc(-c3ccc(Cl)cc3)nn2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LCEPYIFCAYYOPN-LSQNQNPCSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@H](Cn2cc(-c3ccc(F)cc3)nn2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LCEPYIFCAYYOPN-JFCYJPFHSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](Cn2cc(-c3ccc(F)cc3)nn2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DCLDXLZCKKIATI-IGHLOSFISA-N COc1ccc(-c2cn(C[C@@H]3COC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)CN3C)nn2)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DCLDXLZCKKIATI-OLUDZSKHSA-N COc1ccc(-c2cn(C[C@H]3COC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)CN3C)nn2)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OQNIWTFBTPGXDM-SICLCFRPSA-N CCCCc1ccc(-c2cn(C[C@@H]3COC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)CN3C)nn2)cc1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OQNIWTFBTPGXDM-BGADILHRSA-N CCCCc1ccc(-c2cn(C[C@H]3COC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)CN3C)nn2)cc1 chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +INHWOPSCPPDSCH-DUZJBNPBSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@H](Cn2cc(-c3ccccn3)nn2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZYCFHDXSMGEBAZ-AICJDKESSA-N COc1ccc(-n2cc(COC[C@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DLRJWBCDGQSVSQ-KZCXFLFSSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc2cn(-c3ccccn3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QCUWUNJGOBRSNH-YFJBLVGMSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@@H](COCc2cn(-c3ccccc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +INHWOPSCPPDSCH-AUHWBIRGSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](Cn2cc(-c3ccccn3)nn2)COC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WZATXOQTQBKKRR-QEOGWDLMSA-N COc1ccc(-c2cn(C[C@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GLBVUNGDFBWWLI-AICJDKESSA-N COc1cccc(-n2cc(COC[C@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)c1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DLRJWBCDGQSVSQ-UTOGLIRTSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3ccccn3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +QCUWUNJGOBRSNH-DWIIFVDBSA-N CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](COCc2cn(-c3ccccc3)nn2)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 4.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PINDXNZRIFXTNC-LPYMAVHISA-N CCCC#Cc1ccc(-n2ncc(/C(C)=N/NC(=N)N)c2C)cc1 chembl_34 5.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +BIYPDMKGUIMBHA-OEAKJJBVSA-N CCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC(=N)N)c2C)cc1 chembl_34 6.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +TUGHDGBCYPULMT-BUVRLJJBSA-N CCCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC(=N)N)c2C)cc1 chembl_34 6.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ZNLPVJQFDPMVQX-PCLIKHOPSA-N CCCCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC(=N)N)c2C)cc1 chembl_34 6.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OKXAMMHXQNZXOV-WSDLNYQXSA-N C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC3CC3)cc2)c1C chembl_34 5.0 5.0 gram-positive +OGKSREZWLIGFHO-MFKUBSTISA-N C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC3CCCCC3)cc2)c1C chembl_34 6.0 5.0 gram-positive +DWSYUJDXWXTSPK-MFKUBSTISA-N C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#Cc3ccccc3)cc2)c1C chembl_34 6.0 5.0 gram-positive +ZOXVZGMDTDJVFL-ZVHZXABRSA-N C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC3CCCC3)cc2)c1C chembl_34 6.0 5.0 gram-positive +LZFSATQFAGMSOJ-YDZHTSKRSA-N C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC(C)(C)C)cc2)c1C chembl_34 5.0 5.0 gram-positive +LNCGLVLNVNZMKZ-WSDLNYQXSA-N C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC(C)(C)O)cc2)c1C chembl_34 4.0 4.0 gram-positive +IVUHUOMPPWDJLA-MFKUBSTISA-N C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC3(O)CCCCC3)cc2)c1C chembl_34 6.0 5.0 gram-positive +BNSPQABZMQMGRL-BUVRLJJBSA-N CCN(CC)CC#Cc1ccc(-n2ncc(/C(C)=N/NC(=N)N)c2C)cc1 chembl_34 4.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ZXOMBJUIGSLLMK-BUVRLJJBSA-N CCCC#Cc1ccc(-n2ncc(/C(C)=N/NC3=NCCN3)c2C)cc1 chembl_34 5.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +VZOWKQMUFOFIDY-PCLIKHOPSA-N CCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC3=NCCN3)c2C)cc1 chembl_34 6.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +VPXAKTJKYGZNJU-YZSQISJMSA-N CCCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC3=NCCN3)c2C)cc1 chembl_34 6.0 5.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OQTLHCNOUBAOKI-OVVQPSECSA-N CCCCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC3=NCCN3)c2C)cc1 chembl_34 5.0 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +IOJZRSDBONQIOD-ZVHZXABRSA-N C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#CC3CC3)cc2)c1C chembl_34 5.0 4.0 gram-positive +GYSWXEHIARZLBB-WPWMEQJKSA-N C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#CC3CCCCC3)cc2)c1C chembl_34 5.0 5.0 gram-positive +AINAIVCVQIZNQI-WPWMEQJKSA-N C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#Cc3ccccc3)cc2)c1C chembl_34 5.0 5.0 gram-positive +IMHLRHHVNNQQLQ-WGOQTCKBSA-N C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#CC3CCCC3)cc2)c1C chembl_34 5.0 4.0 gram-positive +LAUGOOKYDZSATP-MFKUBSTISA-N C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#CC(C)(C)C)cc2)c1C chembl_34 5.0 5.0 gram-positive +KZKKXHHZANYBRD-ZVHZXABRSA-N C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#CC(C)(C)O)cc2)c1C chembl_34 4.0 5.0 gram-negative +JIZWNPYGQXXBQI-WPWMEQJKSA-N C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#CC3(O)CCCCC3)cc2)c1C chembl_34 4.0 4.0 gram-positive +FHHBRHPDGKEYIF-LLVKDONJSA-N CC(C)[C@H]1CCc2coc3cc(C(=O)O)cc1c23 chembl_34 4.0 5.0 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +NJYGTKDUQVRJAI-LDYMZIIASA-N C[C@H](CO)[C@H]1CCc2coc3cc(C(=O)O)cc1c23 chembl_34 5.0 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +DTPZSZZVUKXNSJ-MCIONIFRSA-N C=C1CC[C@H](C(C)C)[C@@H]2C=C(C(=O)O)CC[C@H]12 chembl_34 4.0 5.0 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +RAEAZOBPRHFGFO-MRVPVSSYSA-N CC(C)[C@H]1CCC(=O)c2cc(O)c(C(=O)O)cc21 chembl_34 6.0 4.5 ['Naphthalenones'] ['Naphthalenes'] ['Polyketides', 'Terpenoids'] gram-negative +BRZGUFNKBGZBHW-AAVRWANBSA-N C=C1CC[C@H](C(C)C)[C@H]2C=C(C(=O)O)C[C@@H](O)[C@H]12 chembl_34 4.5 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +ISNQOHCTTZIKKK-BPGGGUHBSA-N CC(C)[C@H]1CC[C@@H](C)[C@]2(O)CCC(C(=O)O)=C[C@H]12 chembl_34 4.5 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +HJMKQZVAPLFLRH-NWVWQQAFSA-N CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)N(C)C1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FOBCYTDWVATKBB-NWVWQQAFSA-N CN[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C chembl_34 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +FYFNUHBMLOLPNT-NWVWQQAFSA-N CC(C)[C@H](NC(=O)[C@H](C)NC(=O)c1ccccc1N)C(=O)N(C)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O chembl_34 7.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GMRKHYBADLNBPM-NWVWQQAFSA-N CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)O chembl_34 8.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PGJOFLCRPUXKDY-NWVWQQAFSA-N CC(C)[C@H](N)C(=O)N(C)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)C(=O)O chembl_34 7.0 [] ['Small peptides'] ['Amino acids and Peptides'] fungi +KYKNTIAQEZNAMR-JHVJFLLYSA-N CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KYKNTIAQEZNAMR-ONGXBYRLSA-N CC(C)[C@H]1NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LACTZAYYTOOWIM-YWZLYKJASA-N CN[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)C(=O)O chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +HYRFDXVUPZBGGM-SFHVURJKSA-N CN[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)O chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +URJSQVJWZNGFOL-LURJTMIESA-N C[C@H](NC(=O)c1ccccc1N)C(=O)O chembl_34 7.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +RWZYAGGXGHYGMB-UHFFFAOYSA-N Nc1ccccc1C(=O)O chembl_34 6.0 ['Aminoacids', 'Anthranillic acid derivatives'] ['Anthranilic acid alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] fungi +FEBZTEVSIZSYPI-GLBALUDGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UCLMBTQUKUDMRC-JSQDAUIUSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccs4)nn3)C(=O)O[C@]12C chembl_34 5.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CAQGAHWPOJCYDN-RWYXLFBQSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3nncc3-c3cccs3)C(=O)O[C@]12C chembl_34 6.0 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UHDOBHOPCRLRHT-SKNHCHQRSA-N CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3csc(-c4cccc(N)n4)n3)CO[C@H]([C@H]1C)[C@](C)(O)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]2O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O chembl_34 6.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GMSRXWDZCDSORR-RPCYOUEQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-c4nc(N)cs4)cn3)CO2)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PQGQZVJLTHIAPF-NBOMOWBGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-c4ccno4)cn3)CO2)[C@]1(C)O chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +HITVKFATLBKITA-CMSGDHOESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NC[C@H]3OB(O)c4ccccc43)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GTTNKGAVEAXSTK-VRARGAMRSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCCNC(=O)CCc3cccc4c3B(O)OC4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UZKSPHUAOBISFJ-IAPYRXIOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cccc(Cl)c3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@]2(C)C[C@@H](C)/C(=N\[C@H](C)[C@H]3OC(=O)O[C@@]31C)O2 chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PTJABKMGOVFZCR-FACQUKAUSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC56CC7CC(CC(C7)C5)C6)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YHWINFMPZPUNIG-QCNXZQQISA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCCNC5=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +NMOADVSYZFZHSL-AQZGYIHVSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCC(=O)N5CCCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +DCOIFDBZPNMUIX-QRTGHRLFSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCCC(C(N)=O)C5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BYCIFQCFZUKITN-XWNFRAGPSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCCN5CCCC5=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JITNNNGTAUFIGD-SYOYFGBRSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCN(C(=O)OC(C)(C)C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UUTIJSSJJILQJP-VGFPIKOSSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCN(CC(=O)O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BQRVNIDBYYFDIA-VYOQWHCRSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCN(CC6CCCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JFROCHZRXSDYNY-AANMXSAJSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCN(S(C)(=O)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JIJQRBWJNKPMEO-HFPPIBCESA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BZEQPZPJBKYSEO-OSHOXLDQSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCC(N(C)C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KCMYXYISOKZLLD-JAGNZXCDSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(Cc6c(C)cc(C)cc6C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OGLCIUMXEVVQRR-OMZOMLDZSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(Cc6ccc(F)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BASUFVZVFKLXHJ-BDGBUYMLSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C(c6ccc(F)cc6)c6ccc(F)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WJJQJJKQMNBWEC-MHYHRFJNSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCC(N6CCC(C(=O)O)CC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YSIKUPBJLRPNNJ-HUTKFAHESA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(C)C6(CCN(C)CC6)C5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HHRYERXYCAMSME-FPENFXGJSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCC6(CC5)NCCc5ccccc56)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UYSHWSXRCCHXKV-NUMZLFAJSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(c6ccccn6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MBXMMEICVLPHRK-YHZFGEFZSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(c6ccncc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ARTXURWWOQNQFI-POBAEVCWSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(c6ncccn6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YWAVIUJHSWWMNP-NTFSUTHMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCN(c6ncccc6C(F)(F)F)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BOWZRVQOCXPTRY-VOGPXDRFSA-N CCS(=O)(=O)N1CCN(Cc2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O5)CC1 chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZUWHMBXSGDMHMK-AANMXSAJSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCC(NS(C)(=O)=O)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +URWMOPZIYDEICM-KKLMTSLTSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(C)(C)C)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YKMFNBMXRNKVRU-JWJRKAKTSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC5CCCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +COCALWXQYHLWHD-MVMVDGQWSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NCc5ccccc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +LJJRSFWRWWIOAM-JWJRKAKTSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/Nc5ccccc5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZBBKLRGOIPPRBD-NTYWEYIZSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/Nc5ccnc6cc(Cl)ccc56)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +FZWSDXIRPZTDLL-MHBOCFLSSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC5=NCCN5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZLHIFJYCALOAGE-PEBPWWADSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +AUAQTSZMQWNWJC-OVUDOYLPSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +DATQNWDVMLXSBK-MJCIDVIESA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCCCCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ANSXHXJJPSCNAA-VMGABHTRSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCOCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BRZYSWJRSDMWLG-KVXRWBJUSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +NXBRRXHEXDQCED-GDRNCROPSA-N C/C1=C\[C@H](O)C[C@]2(C)O[C@H]2C[C@@]2(C)OC(=O)C=C(C(C)C)[C@@H]2CC1 chembl_34 5.0 ['Dolabellane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +DBYUXSBRACONCI-MNSYTRPTSA-N CC(=O)C[C@H]1/C=C(\C)[C@@H](O)C[C@H]2C(C(C)C)=CC(=O)O[C@]2(C)CC[C@@H](C)C1=O chembl_34 4.5 5.0 ['Cembrane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +VVSSMZJMIIWNNG-UHFFFAOYSA-N Cc1cc(C)c(=O)oc1-c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +FFXSZPYLDUQMNY-UHFFFAOYSA-N CC(=O)CC1(C)Oc2c(C)cc3c(c2C1=O)C(=O)C=C(N)C3=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +QRKANCOSNBOSFF-UHFFFAOYSA-N Cc1cc2c(c(O)c1O)C(=O)C=C(N)C2=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +YTJFRDVNUHPFEA-UHFFFAOYSA-N Cc1cc(C)c(=O)oc1-c1c(O)c(C)cc2c1C(=O)C(N)=CC2=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +NGPCLOGFGKJCBP-HOTGVXAUSA-N O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 chembl_34 4.0 ['Dipeptides', 'Simple diketopiperazine alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GRWVBLRIPRGGPD-HZPDHXFCSA-N O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1Cc1ccccc1 chembl_34 5.0 4.0 ['Dipeptides', 'Simple diketopiperazine alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +UJYBFYCVOCGNBK-UHFFFAOYSA-M COc1ccc2c(c1OC)c(-c1ccccc1)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-] chembl_34 5.0 gram-positive +CZTXNGVXONKMBA-UHFFFAOYSA-M COc1ccc2c(c1OC)c(C1CC1)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-] chembl_34 5.0 gram-positive +DWIBXTCNACLGAU-UHFFFAOYSA-M C=CCc1c2c(OC)c(OC)ccc2c2ccc3c4c(cc5c3c2[n+]1CC5)OCO4.[Br-] chembl_34 5.0 gram-positive +UTIWEHITJRQFRL-UHFFFAOYSA-M C=Cc1c2c(OC)c(OC)ccc2c2ccc3c4c(cc5c3c2[n+]1CC5)OCO4.[Br-] chembl_34 5.0 gram-positive +NRTYXPWILGYITN-UHFFFAOYSA-M COc1ccc2c(c1OC)c(CC(C)C)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-] chembl_34 5.0 gram-positive +NAKARPMYFVSDHK-UHFFFAOYSA-M CCc1c2c(OC)c(OC)ccc2c2ccc3c4c(cc5c3c2[n+]1CC5)OCO4.[Br-] chembl_34 5.0 gram-positive +RINNQJSCTZRKKV-UHFFFAOYSA-M COc1cc2c3c(ccc4c5ccc(OC)c(OC)c5c(-c5ccc6c(c5)OCO6)[n+](c43)CC2)c1OC.[Br-] chembl_34 4.5 gram-positive +JWTFACOGCDDNHQ-UHFFFAOYSA-M COc1cc2c3c(ccc4c5ccc(OC)c(OC)c5c(-c5ccc(Cl)cc5)[n+](c43)CC2)c1OC.[Br-] chembl_34 5.0 gram-positive +VSLFAYYWIJGLPW-UHFFFAOYSA-M COc1cc2c3c(ccc4c5ccc(OC)c(OC)c5c(-c5ccccc5)[n+](c43)CC2)c1OC.[Br-] chembl_34 4.5 gram-positive +WGAWPLGUDSRLHL-UHFFFAOYSA-M CCCCc1cc2c3ccc(OC)c(OC)c3c(-c3ccc(Cl)cc3)[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Br-] chembl_34 6.0 gram-positive +ZGLSQEFGCKKINQ-UHFFFAOYSA-M CCCCc1cc2c3ccc(OC)c(OC)c3c(-c3ccccc3)[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Br-] chembl_34 6.0 gram-positive +YYERPHUJXCMUDN-UHFFFAOYSA-M CCCc1cc2c3ccc(OC)c(OC)c3c(-c3ccc(Cl)cc3)[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Br-] chembl_34 5.0 gram-positive +SKIYMDSPPVSAJO-UHFFFAOYSA-M CCCc1cc2c3ccc(OC)c(OC)c3c(-c3ccccc3)[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Br-] chembl_34 5.5 gram-positive +FTDMHKRLDUBQFA-UHFFFAOYSA-M CCc1cc2c3ccc(OC)c(OC)c3c(CC(C)C)[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Br-] chembl_34 5.0 gram-positive +IEWAMBUPISNRKY-UHFFFAOYSA-M CCc1cc2c3ccc(OC)c(OC)c3c(-c3ccc(Cl)cc3)[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Br-] chembl_34 6.0 gram-positive +UVBFLFXVIRUYMX-UHFFFAOYSA-M C=Cc1c2c(OC)c(OC)ccc2c2cc(CC)c3c4c(cc5c3c2[n+]1CC5)OCO4.[Br-] chembl_34 6.0 gram-positive +NNSHHYNVINYNOV-UHFFFAOYSA-M CCc1cc2c3ccc(OC)c(OC)c3c(-c3ccccc3)[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Br-] chembl_34 5.0 gram-positive +IEYYBXGZFJGEMJ-UHFFFAOYSA-M CCCCc1cc2c3ccc(OC)c(OC)c3c[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Cl-] chembl_34 5.0 gram-positive +QSVGWIAXYCQXOV-UHFFFAOYSA-M CCCc1cc2c3ccc(OC)c(OC)c3c[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Cl-] chembl_34 5.0 gram-positive +OQNMECILTJYLHS-UHFFFAOYSA-M CCc1cc2c3ccc(OC)c(OC)c3c[n+]3c2c2c(cc4c(c12)OCO4)CC3.[Cl-] chembl_34 5.0 gram-positive +NMJBQWSCMLQJMB-UHFFFAOYSA-M CCOc1c(OC)ccc2c1c(-c1ccccc1)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-] chembl_34 5.0 gram-positive +LSYHEVWOVJLWOC-UHFFFAOYSA-M COc1ccc2c(c1OC)c(-c1ccc3c(c1)OCO3)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-] chembl_34 5.0 gram-positive +OFJAHZAAKURRHC-UHFFFAOYSA-M COc1ccc2c(c1OC)c(-c1ccc(C)cc1)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-] chembl_34 5.0 gram-positive +DZOIHQZAZPORIU-UHFFFAOYSA-M COc1ccc2c(c1OC)c(-c1ccc(Cl)cc1)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-] chembl_34 5.0 gram-positive +ZXWZQNFCTHFECG-UHFFFAOYSA-M COc1ccc2c(c1OC)c(-c1ccc(F)cc1)[n+]1c3c2ccc2c4c(cc(c23)CC1)OCO4.[Br-] chembl_34 5.0 gram-positive +WNSVUPNHLGMPIY-RPWZKQEASA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(NC(C)=O)c4)nn3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XLVSLUNHZFJLLB-VQMSSKEESA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccsc4)nn3)C(=O)O[C@]12C chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +MWJALFUSQWRPHQ-IVSRLPJSSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cnc(N)s4)nn3)C(=O)O[C@]12C chembl_34 4.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JNKKTRGPKGQNQZ-ZAWHAJPISA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4ccc(N)cc4)nn3)C(=O)O[C@]12C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CWJUIEXRXUFAGT-SHJTWFTNSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cc(O)cc([N+](=O)[O-])c4)nn3)C(=O)O[C@]12C chembl_34 5.0 5.0 gram-positive +KAAWBKDWUMKUKD-FXXULWDVSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cc(OC)cc([N+](=O)[O-])c4)nn3)C(=O)O[C@]12C chembl_34 4.0 5.0 gram-negative +URVADUHCSXGHDS-KRWDZBQOSA-N NC[C@@H](c1ccccc1)n1cnc2c(-c3ccccc3Cl)csc2c1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JZDOYHINLKPXOF-FQEVSTJZSA-N NC[C@H](Oc1n[nH]c2ccc(-c3ccccc3Cl)cc12)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XCRCNOARVDCBJC-NRFANRHFSA-N Cn1nc(O[C@@H](CN)c2ccccc2)c2cc(-c3ccccc3Cl)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BDCDUHPSZYIFAC-UHFFFAOYSA-N NCC(Nc1n[nH]c2ccc(-c3ccccc3Cl)cc12)c1ccccc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +XZDILHZITONSPY-UHFFFAOYSA-N Cn1nc(NC(CN)c2ccccc2)c2cc(-c3ccccc3Cl)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OLNLSVGXEZKPAK-QFIPXVFZSA-N NC[C@H](Nc1nccc2ccc(-c3ccccc3Cl)cc12)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GEDDMFGBKRREEU-SFHVURJKSA-N Cc1sc(-c2ccccc2Cl)cc1C(=O)N[C@@H](CN)c1ccccc1 chembl_34, spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HHSLFPVGKCXEOG-FQEVSTJZSA-N NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)cc12)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MNRUGEWQKLTAPC-FQEVSTJZSA-N N=C(N)NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)cc12)c1ccccc1 chembl_34 5.0 [] [] [] gram-negative +VGOVVJRVKIMXAH-SFHVURJKSA-N NC[C@H](Oc1noc2ncc(-c3ccccc3Cl)cc12)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XWGVTWYENODUFY-SFHVURJKSA-N NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)nc12)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YYWLDHVFBDQOSB-UHFFFAOYSA-N NCC(Oc1noc2ccc(-c3ccccc3Cl)cc12)c1ccccn1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +VPDYNOSDEMBDTC-UHFFFAOYSA-N C=CC(C)(C)c1cc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)ccc1O chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QIIJYCXWBRXANB-UHFFFAOYSA-N CC1(C)C=Cc2c(c(CCO)c3occ(-c4ccc(O)c(O)c4)c(=O)c3c2O)O1 chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HGPPOLNEAFOPEE-AOYPEHQESA-N COc1c2c(cc3c1C(=O)[C@]1(O)c4ccc(OCC=C(C)C)cc4O[C@@H]1O3)OC(C)(C)C=C2 chembl_34 4.0 4.0 ['Coumaronochromones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PGUWHNVWQDSYQM-ILBGXUMGSA-N CC(C)=CCOc1ccc2c(c1)O[C@@H]1Oc3cc4c(c(O)c3C(=O)[C@]21O)C=CC(C)(C)O4 chembl_34 4.0 4.0 ['Coumaronochromones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YEFCNTFZHPGTGS-UHFFFAOYSA-N C=CC(C)(C)c1cc(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)c(O)cc1O chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FFFIWUQKUWUERK-UHFFFAOYSA-N CC(C)=CCC1=C(O)c2c(occ(-c3ccc(O)c(O)c3)c2=O)C(CC=C(C)C)(CC=C(C)C)C1=O chembl_34 5.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OAUIRSVJXOFAOO-UHFFFAOYSA-N CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O chembl_34 5.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IQZRQSHSPYJLGN-UHFFFAOYSA-N COc1cc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)c(OC)cc1OCC=C(C)C chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SQLTZHGEMZRNMR-UHFFFAOYSA-N COc1c2c(cc3occ(-c4ccc(OCC=C(C)C)c(O)c4)c(=O)c13)OC(C)(C)C=C2 chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZRHZEZGNBCGSBJ-UHFFFAOYSA-N CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc5cc(O)ccc54)oc13)C=CC(C)(C)O2 chembl_34 4.0 4.0 ['Coumaronochromones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KDBRJBSCXRAJFG-UHFFFAOYSA-N COc1c2c(cc3occ(-c4ccc(OCC=C(C)C)cc4O)c(=O)c13)OC(C)(C)C=C2 chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BMVDJUYMDVBTDV-UHFFFAOYSA-N COc1cc(O)c2c(=O)c(-c3ccc(OCC=C(C)C)cc3)coc2c1 chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QKBHQLLFELAADR-UHFFFAOYSA-N CC(C)=CCOc1ccc(-c2coc3cc(OCC=C(C)C)cc(O)c3c2=O)cc1 chembl_34 4.0 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HADTWIMXNQTZRN-UHFFFAOYSA-N CCCCCc1sc2nc[nH]c(=[Se])c2c1CCCCC chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZIPWBZIIUIVDJA-UHFFFAOYSA-N CCOC(=O)CSc1ncnc2sc(CC)c(CC)c12 chembl_34 5.0 [] [] [] fungi +VJHAKRYKSLEKIZ-UHFFFAOYSA-N CCCCCC(O)C(C(CCCCCCC(=O)OCCn1c(C)cnc1[N+](=O)[O-])n1nnnc1C)n1nnnc1C chembl_34 4.5 4.5 4.0 gram-positive +WTNDBCMEUHPYCO-UHFFFAOYSA-N c1ccc(C(c2ccccc2)(c2ccccc2)n2nnnc2-c2ccccc2-c2ccc(CNn3cnnc3)cc2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +RFUSFDHSBQIVTG-UHFFFAOYSA-N c1ccc(-n2cc(-c3nnn[nH]3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FZDMMBAWBNEPTR-UHFFFAOYSA-N Clc1ccc(-n2cc(-c3nnn[nH]3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AULFEYXIUISCBR-UHFFFAOYSA-N COc1ccc(-n2cc(-c3nnn[nH]3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AQMBBLUWBUTBKF-UHFFFAOYSA-N c1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +KDHKHLWDBZQZCX-UHFFFAOYSA-N Clc1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +YLQQYMMNJIGGEA-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-c2nnnn2-c2nc3ccccc3s2)c1 chembl_34 4.0 4.0 4.0 fungi +MMRBGABVEAODEO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1 chembl_34 4.0 4.0 4.0 fungi +XQLJMUXPNXGQDC-UHFFFAOYSA-N Cc1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +OTNWKTAMPAOPDO-UHFFFAOYSA-N CN(C)c1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CIXLXPLCNNMVRC-UHFFFAOYSA-N Oc1cccc(-c2nnnn2-c2nc3ccccc3s2)c1 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HKDSOWNIARNUSJ-UHFFFAOYSA-N Oc1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BRRXJTXUMARURX-UHFFFAOYSA-N Oc1ccc(-c2nnnn2-c2nc3ccccc3s2)cc1O chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +MSWSIDNNYNTXKU-UHFFFAOYSA-N COc1cc(-c2nnnn2-c2nc3ccccc3s2)cc(OC)c1OC chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VPDWPUJVXIOHOB-STZFKDTASA-N O=C1S/C(=C\c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +GRJOSZZZGPPLTK-BKUYFWCQSA-N O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +GQBGUOYIRWSDNW-BKUYFWCQSA-N O=C1S/C(=C\c2ccccc2Cl)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +GGONSABCJRLUCR-BKUYFWCQSA-N O=C1S/C(=C\c2ccc(F)cc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +MFMAVTMDOGZSJI-HMAPJEAMSA-N COc1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)C2=O)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +PVRKKVJRYOBXTP-QRVIBDJDSA-N COc1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)C2=O)c(OC)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PFBPBDVYQLMPEA-QRVIBDJDSA-N COc1cc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)C2=O)cc(OC)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AVJVQEAGFUCWLX-UCQKPKSFSA-N COc1cccc(OC)c1/C=C1\SC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KMTMWGCYUBITNI-UCQKPKSFSA-N COc1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)C2=O)cc1OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YNCMOBJJASIXSA-UCQKPKSFSA-N COc1cc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)C2=O)cc(OC)c1OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OPWDRWSFUDWILJ-OWOJBTEDSA-N C(=C/c1nnn[nH]1)\c1nnn[nH]1 chembl_34 3.0 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +TUSPQFBMQKZVAL-UHFFFAOYSA-N c1cc(-c2nn[nH]n2)ccc1-c1nn[nH]n1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +WFSJLUYJXSFEIB-UHFFFAOYSA-N CCn1nnnc1SCCCSc1nnnn1-c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BNEQRGQXZWJAOA-UHFFFAOYSA-N c1ccc(-n2nnnc2SCCCSc2nnnn2C2CC2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FAEIKRAPIJEQHK-UHFFFAOYSA-N c1ccc(Cn2nnnc2SCCCSc2nnnn2-c2ccccc2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GXACXLXKPFHDKS-UHFFFAOYSA-N O=c1c(OCc2nnn[nH]2)c(-c2ccc(F)cc2)oc2ccccc12 chembl_34 4.0 4.0 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YRRQZEKOKYZOGE-UHFFFAOYSA-N O=c1c(OCc2nnn[nH]2)c(-c2ccc(F)cc2)oc2cc(Cl)ccc12 chembl_34 4.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WYYORTGXVPQWNX-UHFFFAOYSA-N Cc1cccc2oc(-c3ccc(F)cc3)c(OCc3nnn[nH]3)c(=O)c12 chembl_34 4.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QUNYYVOSQRRWRP-UHFFFAOYSA-N Cc1ccc2c(=O)c(OCc3nnn[nH]3)c(-c3ccc(F)cc3)oc2c1 chembl_34 4.0 4.0 [] [] [] gram-positive +DUMWWQXVBADFRZ-UHFFFAOYSA-N O=c1c(OCc2nnn[nH]2)c(-c2ccc(F)cc2)oc2cc(Cl)cc(Cl)c12 chembl_34 4.0 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VZNOSRITJXSIIE-UHFFFAOYSA-N Cc1cc2c(=O)c(OCc3nnn[nH]3)c(-c3ccc(F)cc3)oc2cc1Cl chembl_34 4.0 4.0 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +BXVWPMIWLYWWGG-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)Cn3cnnn3)ccc12 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QPPLWFLLVPCWPD-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCC(O)Cn3nnnc3C)ccc12 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DSXHOKAAQFKHQW-UHFFFAOYSA-N c1ccc(N2CCN(c3ncnc4c3Sc3nnnn3N4)CC2)cc1 chembl_34 4.0 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +ZHIZNGFYZJVPLI-UHFFFAOYSA-N CCn1nnnc1SCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VXYDZBKVCJIKCG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCSc4nnnn4-c4ccccc4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LFIKOVVAEXQJIY-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCSc4nnnn4Cc4ccccc4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KAWZCUHNGCESFI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCSc4nnnn4-c4ccc(Br)cc4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BQDBTKSVOFEJOF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCSc4nnnn4-c4ccc(C(F)(F)F)cc4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WHKHIIOIOZBSQJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCSc4nnnn4-c4ccc(F)c(F)c4F)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SRKFLDYNOMBYRT-UHFFFAOYSA-N COc1cc(-n2nnnc2SCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(OC)c1OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LCBFYLPKLPPYIF-CSKARUKUSA-N Cc1ccc2c(c1)cc(/C=C/C(=O)c1ccccc1)c1nnnn12 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GEWPUHKQUQBGHQ-UXBLZVDNSA-N COc1ccc(C(=O)/C=C/c2cc3cc(C)ccc3n3nnnc23)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VUKXIGGCZFCTSW-WEVVVXLNSA-N Cc1ccc2c(c1)cc(/C=C/C(=O)c1ccc(Cl)cc1)c1nnnn12 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AJAAPINXMZPWPZ-SOFGYWHQSA-N Cc1ccc2c(c1)cc(/C=C/C(=O)c1ccccn1)c1nnnn12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BLWBMOKWBKOOJC-FNORWQNLSA-N Cc1ccc2c(c1)cc(/C=C/C(=O)c1cccs1)c1nnnn12 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UZXUBFOLSWRCRJ-MDZDMXLPSA-N Cc1ccc2cc(/C=C/C(=O)c3ccccc3)c3nnnn3c2c1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XPLKFHAUYAETAX-JXMROGBWSA-N COc1ccc(C(=O)/C=C/c2cc3ccc(C)cc3n3nnnc23)cc1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZXFCNKZNUYCUCE-RMKNXTFCSA-N Cc1ccc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c3nnnn3c2c1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ICMMTYQXGYKAED-BQYQJAHWSA-N Cc1ccc2cc(/C=C/C(=O)c3ccccn3)c3nnnn3c2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DRTCJVPGRPBYRN-VOTSOKGWSA-N Cc1ccc2cc(/C=C/C(=O)c3cccs3)c3nnnn3c2c1 chembl_34 5.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GKQXPTVZTLJPBX-UHFFFAOYSA-N Cc1ccc2c(c1)cc(C1CC(c3ccccc3)=NN1C(N)=S)c1nnnn12 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +AMCCTUXIWAEZII-UHFFFAOYSA-N COc1ccc(C2=NN(C(N)=S)C(c3cc4cc(C)ccc4n4nnnc34)C2)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +PAWHGXJEUOLJDS-UHFFFAOYSA-N Cc1ccc2c(c1)cc(C1CC(c3ccc(Cl)cc3)=NN1C(N)=S)c1nnnn12 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +PBLRJMPHSRXSKB-UHFFFAOYSA-N Cc1ccc2c(c1)cc(C1CC(c3ccccn3)=NN1C(N)=S)c1nnnn12 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +XUGPXNKFWBAPDL-UHFFFAOYSA-N Cc1ccc2c(c1)cc(C1CC(c3cccs3)=NN1C(N)=S)c1nnnn12 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +YULONRSGDQDNFE-UHFFFAOYSA-N Cc1ccc2cc(C3CC(c4ccccc4)=NN3C(N)=S)c3nnnn3c2c1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +DYGBCJNPGWOHFA-UHFFFAOYSA-N COc1ccc(C2=NN(C(N)=S)C(c3cc4ccc(C)cc4n4nnnc34)C2)cc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +DIVQJMIDMVIRSZ-UHFFFAOYSA-N Cc1ccc2cc(C3CC(c4ccc(Cl)cc4)=NN3C(N)=S)c3nnnn3c2c1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +QAYWPMWPKYUAIH-UHFFFAOYSA-N Cc1ccc2cc(C3CC(c4ccccn4)=NN3C(N)=S)c3nnnn3c2c1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +KMORUKLIQGMHBI-UHFFFAOYSA-N Cc1ccc2cc(C3CC(c4cccs4)=NN3C(N)=S)c3nnnn3c2c1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +QPEKTDNOHZQUSA-UHFFFAOYSA-N Cn1c(-c2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2)nc2cc(Cl)c(Cl)cc21 chembl_34 5.0 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UKEVZTPESGYJIL-UHFFFAOYSA-N CCOC(=O)C(C#N)C(c1cc2ccccc2n2nnnc12)P(=O)(OCC)OCC chembl_34 5.0 5.0 5.0 fungi +KNSPDSPQDFTRJO-UHFFFAOYSA-N CCOC(=O)C(C#N)C(c1cc2ccc(C)cc2n2nnnc12)P(=O)(OCC)OCC chembl_34 5.0 5.0 5.0 fungi +OWZNRUFUQSZFQM-UHFFFAOYSA-N CCOC(=O)C(C#N)C(c1cc2cc(C)ccc2n2nnnc12)P(=O)(OCC)OCC chembl_34 5.0 5.0 5.0 fungi +QEKLKZIKHCXILT-UHFFFAOYSA-N CCOC(=O)C(C#N)C(c1cc2c(C)cccc2n2nnnc12)P(=O)(OCC)OCC chembl_34 5.0 5.0 5.0 fungi +DJQNKOJKUMZFMX-UHFFFAOYSA-N CCOC(=O)C(C#N)C(c1cc2ccc(OC)cc2n2nnnc12)P(=O)(OCC)OCC chembl_34 5.0 5.0 5.0 fungi +CSVCXUICFXIEFY-UHFFFAOYSA-N CCOC(=O)C(C#N)C(c1cc2cc(OC)ccc2n2nnnc12)P(=O)(OCC)OCC chembl_34 5.0 5.0 5.0 fungi +VNJQPTYPEJALKE-UHFFFAOYSA-N CCOC(=O)C(C#N)C(c1cc2c(OC)cccc2n2nnnc12)P(=O)(OCC)OCC chembl_34 5.0 5.0 5.0 fungi +JUXNMWDNSXXVML-UHFFFAOYSA-N CCOC(=O)C(C#N)C(c1cc2c(OCC)cccc2n2nnnc12)P(=O)(OCC)OCC chembl_34 5.0 5.0 5.0 fungi +OJBFWRFEIQOPKR-UHFFFAOYSA-N CCOC(=O)C(C#N)C(c1cc2ccc(CC)cc2n2nnnc12)P(=O)(OCC)OCC chembl_34 5.0 5.0 5.0 fungi +KZOGUYBKZQZUKD-UHFFFAOYSA-N N=C(N)Nc1nnn(CCn2nnc(C(=N)N)n2)n1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UXCCWMRKZAVZGU-UHFFFAOYSA-N N=C(N)Nc1nnn(Cc2ccccc2Cn2nnc(C(=N)N)n2)n1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +GHQWEAJGDGHCTO-UHFFFAOYSA-N N=C(N)Nc1nnn(Cc2cccc(Cn3nnc(C(=N)N)n3)c2)n1 chembl_34 5.0 5.0 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] fungi +CQFWSTDKSDJNHC-UHFFFAOYSA-N Cn1nnnc1SCC(=O)Nc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BAJXGZAFNOHQFY-UHFFFAOYSA-N COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1 chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-negative +BOZGEGDMHAOPIQ-JBGRHRSXSA-N C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2C(=O)N(C)[C@@H](O1)c1nc3ccccc3c(=O)n12 chembl_34 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NNPOZEHBVUMUJL-UHFFFAOYSA-N Cl.NCCCOc1ccc(-c2noc(-c3ccc(O)cc3)n2)cc1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +BXSJVYOEBQXWGG-UHFFFAOYSA-N Cc1nc2cc(Oc3ccc(-c4noc(-c5n[nH]cc5Cl)n4)cc3)ccc2s1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +VIJRYHOLDCHPLS-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(OC4CCNCC4)cc3)no2)cc1 chembl_34 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KKSZSNIAFPIONS-UHFFFAOYSA-N Cl.Oc1ccc(-c2nc(-c3ccc(OC4CCNC4)cc3)no2)cc1 chembl_34 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YWORHUNBMUNXTI-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(OC4CCCNC4)cc3)no2)cc1 chembl_34 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LAOXNVXANWTNDU-UHFFFAOYSA-N CN1CCCC(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)C1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JDQWEBAFXPTDQU-UHFFFAOYSA-N CN1CCCC(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)C1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GSOGDMRZELKAFC-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(OC4CNC4)cc3)no2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XHFSGPSCPWSQFE-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(OC4CN5CCC4CC5)cc3)no2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WDJFLBRUDOSWMH-UHFFFAOYSA-N Clc1c[nH]nc1-c1nc(-c2ccc(OC3CN4CCC3CC4)cc2)no1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CDIVICDRPVXULM-IAGOWNOFSA-N CN1[C@@H]2CC[C@@H]1CC(Oc1ccc(-c3noc(-c4ccc(O)cc4)n3)cc1)C2 chembl_34 4.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MTQVNSQJNAMVDS-CHWSQXEVSA-N CN1[C@@H]2CC[C@@H]1CC(Oc1ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc1)C2 chembl_34 4.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RWOUSSGWLRBEDQ-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)no2)cc1 chembl_34 6.0 [] [] [] gram-positive +SUGUAIZUZDIMJE-UHFFFAOYSA-N [N-]=[N+]=Nc1cccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)c1 chembl_34 6.0 gram-positive +RPUZHSIXUZQUTK-UHFFFAOYSA-N [N-]=[N+]=Nc1ccccc1Oc1ccc(-c2noc(-c3ccc(O)cc3)n2)cc1 chembl_34 6.0 gram-positive +LKAVQHBUIJNLFN-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccccc4I)cc3)no2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FJSXGHZZDKMBAC-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4cccc(I)c4)cc3)no2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CDEYFDDJDVYQRN-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(Oc4ccc(I)cc4)cc3)no2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CGEDTIBXZUEOEX-UHFFFAOYSA-N Oc1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IQAUJZMOCHCELK-UHFFFAOYSA-N N#Cc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KTVYKBWECCVMRO-UHFFFAOYSA-N CS(=O)(=O)c1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1 chembl_34 4.0 [] [] [] gram-positive +BZDBPBCAZBLHCJ-UHFFFAOYSA-N COc1ccc(-c2noc(-c3ccc(O)cc3)n2)cc1 chembl_34 4.0 ['Oxazole alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PCXMWFJVQUFTBA-UHFFFAOYSA-N CC(C)(C)c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OXDRLALJEPOWBM-UHFFFAOYSA-N CC12CC3CC(C)(C1)CC(c1cc(-c4ccc5cc(C(=O)O)ccc5c4)ccc1O)(C3)C2 chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +BLOXZTBEXALLGC-UHFFFAOYSA-N CC(C)(C)c1cc(-c2ccc3cc(CO)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YXNARYBBLFNDJA-UHFFFAOYSA-N CC12CC3CC(C)(C1)CC(c1cc(-c4ccc5cc(CO)ccc5c4)ccc1O)(C3)C2 chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +ZLONNMXZQQMXJP-UHFFFAOYSA-N CCCCCc1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GYTJMOVXKSPDQS-UHFFFAOYSA-N CCCCCCCc1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZTIQNJMJVCWKGA-UHFFFAOYSA-N CCCCCCCCCc1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FMNWNFNCURCKRB-UHFFFAOYSA-N CCCCCc1cc(-c2ccc3cc(CO)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +APJPGYBPDYIXPR-UHFFFAOYSA-N CCCCCCCc1cc(-c2ccc3cc(CO)ccc3c2)ccc1O chembl_34 5.0 [] [] [] gram-positive +XVJXQGURAGPSTD-UHFFFAOYSA-N CCCCCC=Cc1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VRQKPJCIZIGNJB-UHFFFAOYSA-N CCCCCCCC=Cc1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YSZBAEDVJLDIBL-UHFFFAOYSA-N CCCC=Cc1cc(-c2ccc3cc(CO)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FROPOKXRACPBTK-UHFFFAOYSA-N CCCCCC=Cc1cc(-c2ccc3cc(CO)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NUEKGRSRCNWSBW-UHFFFAOYSA-N CCCC=Cc1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LDGIHZJOIQSHPB-UHFFFAOYSA-N O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 chembl_34 6.0 [] [] [] gram-positive +RTCIKUMODPANKX-JBUOLDKXSA-M NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] chembl_34 6.0 gram-negative +MMUZXOWPDRLGBD-UXQCFNEQSA-M O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] chembl_34 6.0 gram-negative +PBLVHLGNNBENDT-ZVWHLABXSA-M O=C1N2C[C@@H](CC[C@H]2Cn2cc(-c3cccnc3)nn2)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +QLCPQPHSPUABLS-JHEYCYPBSA-M O=C1N2C[C@@H](CC[C@H]2Cn2cc(-c3ccccc3)nn2)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +XKGAVRCRMIMVTN-BAUSSPIASA-M C[Si](C)(C)c1cn(C[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])nn1.[Na+] chembl_34 5.0 gram-negative +PHJAFOBGTIAYDW-BAUSSPIASA-M COCc1cn(C[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])nn1.[Na+] chembl_34 5.0 gram-negative +UERINNNGHQCYSR-VZXYPILPSA-M CN(C)Cc1cn(C[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])nn1.[Na+] chembl_34 5.0 gram-negative +XRDHAKUDFQTSKF-JHEYCYPBSA-M O=C1N2C[C@@H](CC[C@H]2Cn2cc(CN3CCOCC3)nn2)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +HPQBDRQWVBCFCE-ZVWHLABXSA-M CC(C)(C)OC(=O)NCc1cn(C[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])nn1.[Na+] chembl_34 5.0 gram-negative +NGEHJCIKZIANOL-LDXVYITESA-M CC(C)(C)OC(=O)N1CCC(c2cn(C[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])nn2)CC1.[Na+] chembl_34 5.0 gram-negative +ZBDLXMGRYRITPP-CJRXIRLBSA-M CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(-c2cn(C[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])nn2)cc1.[Na+] chembl_34 5.0 gram-negative +WUIPYIGGVCSKBS-OULXEKPRSA-N NCc1cn(C[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)nn1.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PUXWXVOOAPFGGP-ZVWHLABXSA-N O=C(O)C(F)(F)F.O=C1N2C[C@@H](CC[C@H]2Cn2cc(C3CCNCC3)nn2)N1OS(=O)(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PGOZSMBXTUFYSO-LDXVYITESA-N NCCC(=O)Nc1ccc(-c2cn(C[C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)nn2)cc1.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OBHYMQTVVNXQPS-BAUSSPIASA-M O=C(O)CCc1cn(C[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])nn1.[Na+] chembl_34 5.0 gram-negative +GWJBNLKIROPYSY-KZYPOYLOSA-M O=C1N2C[C@@H](CC[C@H]2Cn2nccn2)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +YFVGLPAANLLJKW-KZYPOYLOSA-M O=C1N2C[C@@H](CC[C@H]2Cn2ccnn2)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +WOGMLDNCNBLDCA-JSYANWSFSA-M O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Na+] chembl_34 6.0 gram-negative +QRUNJHHEQKQRNB-DUPDGBOPSA-N O=C(Cn1nnc(/C=C/c2ccccc2)n1)N/N=C/c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PRZCSVQWBIMRBR-GZKUGWNMSA-N O=C(Cn1nnc(/C=C/c2ccccc2)n1)N/N=C/c1ccccc1Cl chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +HQYYPCCTYHXZFC-JOESBUEISA-N O=C(Cn1nnc(/C=C/c2ccccc2)n1)N/N=C/c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LGXIHDSZYGWSRA-IUTFFREVSA-N Cc1ccc(/C=N/NC(=O)Cn2nnc(/C=C/c3ccccc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FCODEZJXGOZPPX-UKRUMFJESA-N COc1ccc(/C=N/NC(=O)Cn2nnc(/C=C/c3ccccc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JUCFDJBBANKDET-GGNBMFIYSA-N O=C(Cn1nnc(/C=C/c2ccccc2)n1)N/N=C/c1ccc([N+](=O)[O-])cc1 chembl_34 6.5 fungi +DNDMVFGWRXMNLV-XFSMVHDFSA-N CCOc1ccc(/C=N/NC(=O)Cn2nnc(/C=C/c3ccccc3)n2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GBCQVWGUSHSOSA-PAADAATBSA-N O=C(Cn1nnc(/C=C/c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1 chembl_34 6.5 fungi +WSIJTMSFKPLZOG-OFAWCBBISA-N O=C(Cn1nnc(/C=C/c2ccccc2)n1)N/N=C/c1ccccc1[N+](=O)[O-] chembl_34 6.0 fungi +OGOLUUYSNRDTJJ-TXLOLLTHSA-N COc1ccc(/C=N/NC(=O)Cn2nnc(/C=C/c3ccccc3)n2)cc1OC chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +PTQXBQNUSCOKIJ-ZHACJKMWSA-N O=C(O)c1cccc(-n2c(/C=C/c3cccs3)nc3ccccc3c2=O)c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UPIFGTOJMJQYSY-CMDGGOBGSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccsc3)nc3ccccc3c2=O)c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OOAFPWMSKHSWRB-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(S(N)(=O)=O)c2)cc1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KZONLUPBAMIGHX-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(NC(=O)C(F)(F)F)c2)cc1 chembl_34 6.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YJNRGSOODLBKOP-CMDGGOBGSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccncc3)nc3ccccc3c2=O)c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VQLSQMWCDSQHKX-ACCUITESSA-N Cc1ccc(C(=O)O)cc1-n1c(/C=C/c2ccc(C#N)cc2)nc2ccccc2c1=O chembl_34 5.0 gram-positive +OQCWBWYEALRBDR-UHFFFAOYSA-N O=C(O)c1cccc(-n2c(SCc3ccccc3)nc3ccccc3c2=O)c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JDJHZTKDBPVKRD-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-n2c(NCc3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34 7.0 gram-positive +VCNUOQHGWNAESH-UHFFFAOYSA-N O=C(O)c1cccc(-n2c(CCc3ccc(F)cc3)nc3ccccc3c2=O)c1 chembl_34 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MYTCVRDNZSIVSY-CCEZHUSRSA-N C#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(S(N)(=O)=O)c2)cc1 chembl_34 7.0 [] [] [] gram-positive +HRDHPGVTIBIETG-VAWYXSNFSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc[n+]([O-])c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UZORCQREWDDMPG-BUHFOSPRSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2O)cc1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ROXLTOQXEIRBNU-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(CNC(=O)C(F)(F)F)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JDVUDOAFHUBASJ-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(N)=O)c2)cc1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DNMDMRRMRCUNLA-BUHFOSPRSA-N CC(=O)NS(=O)(=O)c1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34 5.0 gram-positive +JNYHJRMYSBMLAX-FMIVXFBMSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(C(=O)O)ccc2Cl)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NBDRSERDBAXZSI-FMIVXFBMSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(C(=O)O)ccc2F)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZJPCNGYHXBXHLZ-JLHYYAGUSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(I)cc3)nc3ccccc3c2=O)c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MVKIUMUAYKPWAE-JLHYYAGUSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LYICVLSHROHHRP-CMDGGOBGSA-N O=C(O)c1cccc(-n2c(/C=C/c3cc(Cl)cs3)nc3ccccc3c2=O)c1 chembl_34 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NDBXMJSQEYWJBB-ZHACJKMWSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)s1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UYHBEZPDWNMFHQ-PKNBQFBNSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(Br)s3)nc3ccccc3c2=O)c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YPNKMYWQNJRGTE-PKNBQFBNSA-N O=C(O)c1cccc(-n2c(/C=C/c3ccc(Cl)s3)nc3ccccc3c2=O)c1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CUKZSWUDTBMIJN-UHFFFAOYSA-N N#Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OGISBMDNBPKJEN-PKNBQFBNSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cn1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZCNHTEQESIZJKL-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2F)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VXPUVCXSJUKOCF-FMIVXFBMSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(F)c(C(=O)O)c2F)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HKMBUQNZDSUMPV-FMIVXFBMSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(F)c(C(=O)O)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DDVLSTWMIMJEPY-WYMLVPIESA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(NC(=O)CCc3cnc[nH]3)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WXLPZHUYBLQSDM-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(NC(=O)CN3CCOCC3)c2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WFOFPECSXFTEBJ-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(NC(=O)NCCc3cnc[nH]3)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OYJCQLDYHVAPOZ-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(CN)c2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RUIUGFSGYGOJLY-BUHFOSPRSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2C(=O)O)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CDKNRXYZQQREGJ-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(N=[N+]=[N-])c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XFMPIWMEQHINFI-ZHACJKMWSA-N CC(C(=O)O)n1c(/C=C/c2ccc(C#N)cc2)nc2ccccc2c1=O chembl_34 4.0 gram-positive +HPEQSUDYEHCHDX-UHFFFAOYSA-N N#Cc1ccc(CCc2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +GLQVHVVPATUDHC-UHFFFAOYSA-N COC(=O)c1cccc(-n2c(NCc3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34 5.0 gram-positive +LRXKEVHBFDSWEY-UHFFFAOYSA-N N#Cc1ccc(CNc2nc3ccccc3c(=O)n2-c2cccc(N)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FTIBFTXYROEKFE-UHFFFAOYSA-N Nc1cccc(-n2c(NCc3ccc(F)cc3)nc3ccccc3c2=O)c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UAQOGAXXWFGDMI-RJRVZTOKSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncc(O)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YJLWHGCHKQTAIU-UPIOVWRISA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cncc(C(=O)O)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MTLGBIHLMZVQJJ-JWTZDKHSSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3ncc(C(=O)O)cc3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UFTRUFVVNRKECM-GKDKPAMLSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2N)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RCDZPXWKTXUHLU-MITUIYCYSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3[nH]ccc(=O)c3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KUJDCTFJIMRHGE-FSUJTERLSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KAPCYHAYTAIZHY-DBBIHKDHSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cncc(C(N)=O)c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GEUREBBJRZYSOP-UPIOVWRISA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cncc(C(=O)O)c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OQPBMZIJHOPYCM-JWTZDKHSSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3ncc(C(=O)O)cc3c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BELMQPFPVBPXCR-MITUIYCYSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3[nH]ccc(=O)c3c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OGRRRXJNPBDNSE-FSUJTERLSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NIQLLMJVUCFILV-NVDPDRAZSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VXHWVJAGABFUBN-KHEMYWLKSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc(N)nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 gram-positive +QMYPDNKRRVBCSY-YPLFXCNISA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc([N+](=O)[O-])nc2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +SFYWBHHRNZZKPR-COVLPQETSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(N)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 5.0 gram-positive +UFTKDWXNDIBBPX-FKNKJXMRSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(C#N)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 gram-positive +UDGUEDGMTJHNIG-OCYUQBOSSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(NC(C)=O)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 5.0 gram-positive +OZHNOXXASBYDNX-ZNCKCQHCSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(C(N)=O)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 5.0 gram-positive +WHHHWWJKZMUGNZ-PBOGYEQDSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(C(=O)NC)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 gram-positive +IKUZUGKTXFJQDC-IBSWVFLYSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cnc(N)c3ccccc23)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 gram-positive +RELLFPVGFYGUDB-CJAGVYOXSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3[nH]ccc(=O)c3c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.0 gram-positive +UCEFYEUMXYLQHA-LMZBPGQCSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 5.0 gram-positive +LFWMXZSRFWKMCI-LMZBPGQCSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TVPXNYBCMNYMJE-RZOLVLFSSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3c(c2)c(=O)c(C(N)=O)cn3CC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GINHRMNNZREEPL-UEBKNVTPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2ccc3c(c2)c(=O)c(C(=O)NC)cn3CC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IMJKFUIYSCLDCM-GKFCFISZSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3c(c2)c(=O)c(C(N)=O)cn3C2CC2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AKPDXDUVLRWFEV-RZOLVLFSSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3c(c2)c(=O)c(C(N)=O)cn3CC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DVYQYOSAIJQJGJ-GXAHQFQPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3c(c2)c(=O)c(C(=O)NC)cn3C2CC2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SSTZRPBHSBZFKQ-UEBKNVTPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3c(c2)c(=O)c(C(=O)NC)cn3CC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FVEZXVZJGBKZNR-BTSUPEPPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3C2CC2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 4.5 gram-positive +DCUQYFZGHNRDNA-KPFKIEDDSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3CC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 5.0 gram-positive +SKLUGUNEXOLAMD-SOXJWNHKSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3c(c2)c(=O)c(C(=O)NC)cn3C2CC2)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.5 gram-positive +QHGZDPZGLVUWQR-CMVNCRQFSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2ccc3c(c2)c(=O)c(C(=O)NC)cn3CC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 7.0 4.5 gram-positive +HVIDWWOKQSQQHZ-UHFFFAOYSA-N C[Si]1(C)OB(O)c2ccccc21 chembl_34 4.0 4.0 5.0 [] [] [] fungi +AEQNIWFBZBPQOC-UHFFFAOYSA-N C[Si]1(C)OB(O)c2cccc(F)c21 chembl_34 4.0 4.0 4.0 [] [] [] fungi +XVNGWHRRWSLFIA-UHFFFAOYSA-N C[Si]1(C)OB(O)c2cc(F)c(F)cc21 chembl_34 4.0 3.0 4.5 [] [] [] fungi +SOZKBWROMCIWFZ-UHFFFAOYSA-N C[Si]1(C)OB(O)c2c(F)c(F)c(F)c(F)c21 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VBTYZLNHLVSIHZ-UHFFFAOYSA-N C[Si]1(C)OB(O)c2ccc(F)c(F)c21 chembl_34 4.0 4.0 5.0 [] [] [] fungi +HBOIQGUKBADNDQ-UHFFFAOYSA-N C[Si]1(C)OB(O)c2ccc(B(O)O)cc21 chembl_34 4.0 4.0 4.0 [] [] [] fungi +GVRMDIBCYKEKGE-UHFFFAOYSA-N C[Si]1(C)OB(O)c2cc3c(c(F)c21)COB3O chembl_34 4.5 4.0 4.0 [] [] [] gram-positive +HPCGGLXODGCEHV-UHFFFAOYSA-N C[Si]1(C)OB(O)c2c(F)c3c(c(F)c21)B(O)OC3 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +HXITXNWTGFUOAU-UHFFFAOYSA-N OB(O)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UEBFHFQDVRPMDJ-UHFFFAOYSA-N C[Si]1(C)OB(O)c2ccc(Cl)c(Cl)c21 chembl_34 5.0 3.0 5.0 [] [] [] fungi +FKZIHJDQFHKWEE-UHFFFAOYSA-N C[Si]1(C)OB(O)c2ccc(C(F)(F)F)cc21 chembl_34 4.5 3.0 4.0 [] [] [] gram-positive +MLZNDKFGQUWZBB-UHFFFAOYSA-N C[Si]1(C)OB(O)c2ccc(F)cc21 chembl_34 4.0 4.0 5.0 [] [] [] fungi +XYMPWKWRBGUSLM-UHFFFAOYSA-N C[Si]1(C)OB(O)c2ccc(Cl)cc21 chembl_34 4.0 3.0 5.0 [] [] [] fungi +LLXRWACIGAZTTJ-UHFFFAOYSA-N C[Si]1(C)OB(O)c2cccc(B(O)O)c21 chembl_34 3.0 3.0 3.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +CJYGFWCYRNORRC-UHFFFAOYSA-N C[Si]1(C)OB(O)c2cc(B(O)O)cc(F)c21 chembl_34 4.0 3.0 [] [] [] gram-positive +AKRUHWOWNQIWSN-UHFFFAOYSA-N C[Si]1(C)OB(O)c2ccc(C=O)c(F)c21 chembl_34 4.0 3.0 [] [] [] gram-positive +CEXOGCPRZXOCTF-UHFFFAOYSA-N C[Si]1(C)OB(O)c2cc(C=O)cc(F)c21 chembl_34 4.0 3.5 [] [] [] gram-positive +LEPBRKBCOIKYEP-UHFFFAOYSA-N C[Si]1(C)OB(O)c2c(C=O)cc(F)c(F)c21 chembl_34 3.5 3.0 4.0 [] [] ['Polyketides'] fungi +PKFXLQNZOZPYSP-UHFFFAOYSA-N C[Si]1(C)OB(O)c2cc(F)c(C=O)c(F)c21 chembl_34 4.0 4.0 [] [] [] fungi +LQTOGFLEOIRDMF-UHFFFAOYSA-N C[Si]1(C)OB(O)c2cc(F)c(CO)c(F)c21 chembl_34 4.0 3.5 3.0 [] [] ['Polyketides'] gram-positive +CFZQSEXUSIXYCE-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2ccccc2C)cc1 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XPFFDEVTLHHLBT-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2cccc(C)c2)cc1 chembl_34 5.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OUAGGHJPCMAWEE-UHFFFAOYSA-N Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)nc3ccccc32)cc1 chembl_34 6.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AFDVYPCXNDQIRN-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XYICVIVXSAGSPX-UHFFFAOYSA-N O=C(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21 chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MCYFUVYHIRJHAB-UHFFFAOYSA-N Cc1cccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)c1 chembl_34 4.5 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FUPGVPUTYHZXOM-UHFFFAOYSA-N Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cc1 chembl_34 6.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SWELKAFNCCOURT-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UZCXALMLWYOKCO-UHFFFAOYSA-N O=C(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21 chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AIZFYEATYRZKKX-UHFFFAOYSA-N Cc1cccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)c1 chembl_34 5.0 4.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FGLUSZLGBJJWHD-UHFFFAOYSA-N Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1 chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YDRZUHFLQMRNQW-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21 chembl_34 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KFROTPDWTSJRSO-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2cccnc2)cc1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +MILVSILQLIXPJK-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2cncc(C)c2)cc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +UIDOVRXXLKWQFE-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2ccc(C)nc2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NHFKFDFBAAUKLM-UHFFFAOYSA-N O=C(c1cccnc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21 chembl_34 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PLXYYBUFQMWORL-UHFFFAOYSA-N Cc1cncc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)c1 chembl_34 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JHEKCMNDZXOLGB-UHFFFAOYSA-N Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QUALBAPBYIIQNS-UHFFFAOYSA-N O=C(c1cccnc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21 chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QZMXAYFUSIDBCA-UHFFFAOYSA-N Cc1cncc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)c1 chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CWEVROJMSUOQSU-UHFFFAOYSA-N Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cn1 chembl_34 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ASNRGIVIMFGUHP-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2ccccc2)cc1 chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DAJRSUVHNOQEIA-UHFFFAOYSA-N O=C(c1ccncc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21 chembl_34 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CETRGPZZSYSDGC-UHFFFAOYSA-N O=C(c1ccncc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21 chembl_34 4.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DVFWREIRSOCBRR-UHFFFAOYSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2ccncc2)cc1 chembl_34 4.5 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FYTQHFBLSRYZPF-UHFFFAOYSA-N Cc1ccccc1C(=O)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc21 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZGHSCLFUENVUCU-UHFFFAOYSA-N Cc1ccccc1C(=O)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JHIKESRAQDIREU-XFWGHIMKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KSFXEROJBVCRIL-UCRGWOMNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCCc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UBLMTSOONFGGHR-JUGLMDGYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCc2ccc3c(c2)CCCN3)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OWRWNXOVKVMMMK-RRYSAXDXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCc2ccc(-n3ccnc3)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MQEPRXCGHIFDQH-VZJZWCELSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XNCJCXKCFFOANB-VHXWUBSTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JMDJHGLGDDHSHW-LAJPERKBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNC/C=C/c2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GRWQKIDLSBTWRC-LJCCJOESSA-N C=CCNCCC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HKEAISMUQIDCAM-VHXWUBSTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCC#Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 gram-positive +ALDSCBYRQJRTFT-LJCCJOESSA-N C#CCNCCC(=O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C chembl_34 6.0 4.0 [] [] [] gram-positive +PVHUDRJTVOZQBO-ITFRAWLASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2ccc(OCc3ccccc3)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.0 gram-positive +ZOGNEYVZPIAYQJ-LALJHAKUSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2ccc(-c3ccccn3)s2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.0 gram-positive +GHRASSQMEFAVMH-DLMPCYBFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2ccc(C(=O)c3ccccc3)s2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.0 gram-positive +MZUASBGXEZOOKO-GQPHNMSPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2cncc(NC(=O)c3ccccn3)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.0 gram-positive +FXKNHGSDGQWGHC-KIRBWRKSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC#Cc2ccc(NC(=O)c3ccccn3)nc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.0 gram-positive +LZAMAGIMWNXFLH-KELAAIEQSA-N C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GPZZWXBOBSWLHI-UENUBPQYSA-N C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2cncc(C#N)c2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C chembl_34 4.0 gram-positive +HJRUFYGQUCZTMN-CFSGFKECSA-N C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2ccnc(N)c2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C chembl_34 4.0 gram-positive +GKVRSWAKRIVBJQ-CFSGFKECSA-N C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2cccc(N)n2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C chembl_34 4.0 gram-positive +BKBZQCLNWMFAJH-BNTCYKHJSA-N C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2ccc(N)cn2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C chembl_34 4.0 gram-positive +YUGMHWWGXZILHS-IYXXFCSRSA-N C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2cccnc2N)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C chembl_34 4.0 gram-positive +FBVFIVCXVZPYOO-BNTCYKHJSA-N C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2cncc(N)c2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C chembl_34 4.0 gram-positive +VXXPUEHICVFZSW-CFSGFKECSA-N C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2ccc(N)nc2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C chembl_34 4.0 gram-positive +LISFTBBQYXMCOC-PWUHTJQZSA-N C=CCO/N=C1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OCC#Cc2cncnc2)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)O[C@@H]2[C@H]1C chembl_34 4.0 gram-positive +OMCHGPLJTCGYRU-WIKJRSGSSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SGDJBRRNUKZCLP-JVEMVAEISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCc2cncc(N)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SRORIIIVSPABFX-NVUYIFGXSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCc2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FOAPLWNJEPMPHU-KNYNVIOESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RWVKIBNTEMAINU-KNYNVIOESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCC#Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 6.0 gram-positive +SJWAUHLMGUQYQV-QFEZKATASA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SLEMHVUOBCRGJA-WGARJPEWSA-N Cc1ccc(COc2ccc(/C=C3\SC(=S)N(C(Cc4c[nH]c5ccccc45)C(=O)O)C3=O)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RQSUDONRRJLUOO-MXAYSNPKSA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)SC1=S chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PLUQOKAUFSJKPJ-MXAYSNPKSA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)SC1=S chembl_34 5.0 5.0 [] [] [] gram-positive +CKIJMEWCERBQCC-GATIEOLUSA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OGZIMBYMTVHUNT-QFEZKATASA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KRQMRQNZWYPLIZ-MXAYSNPKSA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)SC1=S chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AZAYDTLKEUPWIW-MXAYSNPKSA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)SC1=S chembl_34 6.0 6.0 [] [] [] gram-positive +MKXRFRQBBRGOAK-GATIEOLUSA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S chembl_34 5.0 5.0 [] [] [] gram-positive +KYQBPAYXNKPITQ-WGARJPEWSA-N COc1cc(/C=C2\SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)ccc1OCc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ISAJPADGXFQHAU-VYYCAZPPSA-N COc1cc(/C=C2\SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)ccc1OCc1ccc(C)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AMJCHMLXJQXNMS-ZMFRSBBQSA-N COc1cc(/C=C2\SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)ccc1OCc1ccc(Br)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +LXWQQYTUFFQCBT-ZMFRSBBQSA-N COc1cc(/C=C2\SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +HWKUKHDXMPOZSU-RAWMCFOBSA-N COc1cc(/C=C2\SC(=S)N(C(Cc3c[nH]c4ccccc34)C(=O)O)C2=O)ccc1OCc1ccc(Cl)cc1Cl chembl_34 6.0 6.0 [] [] [] gram-positive +MCMHPYLLTIIZMQ-MNDYBZJGSA-N Cc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(C(Cc5c[nH]c6ccccc56)C(=O)O)C4=O)ccc3c2)cc1 chembl_34 6.0 6.0 [] [] [] gram-positive +NZUUNLGIKOLXCV-NUJZUDFISA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)SC1=S chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SDBKLCSBUDBMGQ-NUJZUDFISA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(F)cc4)ccc3c2)SC1=S chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XQJGKPVVZNMHLF-ULPWCQAASA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)SC1=S chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UDEDBPOQIDGZFO-NUJZUDFISA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccccc4Cl)ccc3c2)SC1=S chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ONCPOLHRDSZERD-NUJZUDFISA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)SC1=S chembl_34 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WVPFMXXRDUSLBG-NUJZUDFISA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)SC1=S chembl_34 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MYYSNSOAXLNQFB-MNDYBZJGSA-N COc1ccccc1COc1ccc2cc(/C=C3\SC(=S)N(C(Cc4c[nH]c5ccccc45)C(=O)O)C3=O)ccc2c1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LEGWJIYLIPGARI-MNDYBZJGSA-N COc1cccc(COc2ccc3cc(/C=C4\SC(=S)N(C(Cc5c[nH]c6ccccc56)C(=O)O)C4=O)ccc3c2)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +BLIWTSFVZIDADB-MNDYBZJGSA-N COc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(C(Cc5c[nH]c6ccccc56)C(=O)O)C4=O)ccc3c2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +GGBDXIQTCSHVQM-FDVSRXAVSA-N O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccccc4)ccc3c2)SC1=S chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DMKIZLIOUYKUBI-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccccc2)nc2nc3ccccc3n12 chembl_34 4.0 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QUGVQXZTVMXPOV-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(F)cc2)nc2nc3ccccc3n12 chembl_34 4.0 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RBPDURWBNADJMI-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RHBZVNNTJIGWAA-UHFFFAOYSA-N COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CRYTULJQQCSUII-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(O)cc2)nc2nc3ccccc3n12 chembl_34 4.0 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CQAQMIAAKHPHTM-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(-c3cccs3)cc2)nc2nc3ccccc3n12 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HIPOYKWCRNPIPM-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1-c1cc(-c2ccc(-c3cc[nH]c3)cc2)nc2nc3ccccc3n12 chembl_34 4.0 4.0 ['Imidazole alkaloids', 'Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +ZYDPCZHSODCMJU-BIIKFXOESA-N C/C=N/n1c(S)nnc1-c1ccncc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OKMMDMVNLVPJOP-LFYBBSHMSA-N CC/C=N/n1c(S)nnc1-c1ccncc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HCTLRVUJMMGQHO-AWNIVKPZSA-N CCC/C=N/n1c(S)nnc1-c1ccncc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OJQGCXWAUSDJNL-MHWRWJLKSA-N Sc1nnc(-c2ccncc2)n1/N=C/c1ccccc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LKUWPRADSVDGII-RQZCQDPDSA-N Fc1ccc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)cc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NNTKJHMNFPJZBF-RQZCQDPDSA-N Sc1nnc(-c2ccncc2)n1/N=C/c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GSWLTRCIPAWNOU-RQZCQDPDSA-N Sc1nnc(-c2ccncc2)n1/N=C/c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SNBBGQVXDNUNDG-LICLKQGHSA-N Cc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GNKGTSWMLPJLDM-LICLKQGHSA-N COc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RDGPFOSDNDSNSJ-CXUHLZMHSA-N O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1 chembl_34 5.0 5.0 5.0 fungi +JLKWRGBFVHYGLS-VXLYETTFSA-N COc1cc(/C=N/n2c(S)nnc2-c2ccncc2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +SSNNNEPHRGQGPR-AWNIVKPZSA-N C=CC/C=N/n1c(S)nnc1-c1ccncc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NVPAJOOCKOKUED-UHFFFAOYSA-N Brc1ccccc1-c1nnc2sc(-c3ccccc3)nn12 chembl_34 5.5 [] [] [] fungi +PICFHPCNFZMXIX-LSHDLFTRSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc(Cl)cc1Cl chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +RUJCHZIIGBQZHG-LSHDLFTRSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1c(Cl)cccc1Cl chembl_34 6.0 6.0 [] [] [] gram-positive +OUBDLNZLUAYCLW-LSHDLFTRSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1cccc(Cl)c1Cl chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +LVZWODXAUNHLHX-SRZZPIQSSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1cccc(Cl)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XHXRDHIVYNFSJE-SRZZPIQSSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc(Br)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +FWZCQVDRIUGJMT-SRZZPIQSSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc(F)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +QJXZYUTTXVAXCV-RGVLZGJSSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccccc1O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +TWZZWTNVHCVUHH-RGVLZGJSSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1cccc(O)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IGYXUTLLRPXPCF-RGVLZGJSSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc(O)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OHRLRCBIQFZHMG-RGVLZGJSSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1cccc([N+](=O)[O-])c1 chembl_34 6.0 6.0 gram-positive +XZGMAAFMIJJKTK-RGVLZGJSSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 6.0 gram-positive +VJMWIZRFIMKMGE-CIAFOILYSA-N COc1ccccc1/C=N/n1c(S)nnc1-c1sc(-c2ccccc2)nc1C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MFTLDZAWOFXWFC-CIAFOILYSA-N COc1cccc(/C=N/n2c(S)nnc2-c2sc(-c3ccccc3)nc2C)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +MIPKGYJBYUQHFM-VCHYOVAHSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1cccs1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZONKOBYGIUQXQG-LPYMAVHISA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc(N(C)C)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FAXLUCRXYNURNU-UHFFFAOYSA-N CCCCCCCCCCn1nnc(-c2n[nH]c(=S)n2-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +RDZNTMYTYVCXRJ-UHFFFAOYSA-N CCCCCCCCCCCCn1nnc(-c2n[nH]c(=S)n2-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +QDLSNLVQLMMIFZ-UHFFFAOYSA-N CCCCCCCCCCCCCCn1nnc(-c2n[nH]c(=S)n2-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +KJWBAFJPQMRSIT-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1nnc(-c2n[nH]c(=S)n2-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +IZLOTCCQPAQYBF-UHFFFAOYSA-N CCCCCCCCCCn1nnc(-c2n[nH]c(=S)n2N)c1-c1n[nH]c(=S)n1N chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +OUYXDHXTCVGPIX-UHFFFAOYSA-N CCCCCCCCCCCCn1nnc(-c2n[nH]c(=S)n2N)c1-c1n[nH]c(=S)n1N chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +GEKIDIIEYUURRX-UHFFFAOYSA-N CCCCCCCCCCCCCCn1nnc(-c2n[nH]c(=S)n2N)c1-c1n[nH]c(=S)n1N chembl_34 6.0 6.0 6.0 [] ['Guanidine alkaloids'] ['Alkaloids'] fungi +GSTHXNSKFGEBND-UHFFFAOYSA-N CCCCCCCCCCCCCCCCn1nnc(-c2n[nH]c(=S)n2N)c1-c1n[nH]c(=S)n1N chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +UXXVOYXYFKBCKS-UHFFFAOYSA-N COC(=O)c1ncn(CNCn2cnc(C(=O)OC)n2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NHRLHLRTGFMQHS-UHFFFAOYSA-N COC(=O)c1ncn(CN(CCCO)Cn2cnc(C(=O)OC)n2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NMIOIIYPQQQIBC-UHFFFAOYSA-N COC(=O)c1ncn(CN(Cn2cnc(C(=O)OC)n2)C(C)C)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZBHBXUCMXXJVLF-UHFFFAOYSA-N Cn1cnc(CNCc2ncn(C)n2)n1 chembl_34 5.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CVIOFMUJYLDOTE-UHFFFAOYSA-N Cn1cnc(CN(CCCO)Cc2ncn(C)n2)n1 chembl_34 5.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZXSBONAUMAKAHB-UHFFFAOYSA-N CC(C)N(Cc1ncn(C)n1)Cc1ncn(C)n1 chembl_34 5.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HGVMIKTZUYRWKT-UHFFFAOYSA-N FC(F)(F)c1cc(-c2nnc(Sc3cc(Cl)nc(Sc4ccccc4)n3)[nH]2)cc(C(F)(F)F)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IZHMGVWTXFHXGX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(N5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(Cc5ccccc5)c4=S)CC3)cc21 chembl_34 8.0 8.0 8.0 gram-positive +BFWGRSGKCBJSAY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(N5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(Cc5ccccc5)c4=O)CC3)cc21 chembl_34 8.0 8.0 8.0 gram-positive +WGBKMGIIDWNZCW-UHFFFAOYSA-N CCn1c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c1=S chembl_34 8.0 8.0 8.0 gram-positive +YVMYRJDZCLDKSC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(N5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(-c5ccccc5)c4=S)CC3)cc21 chembl_34 8.0 8.0 8.0 gram-positive +REWWOBKZPASMNY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(N5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(-c5ccccc5)c4=O)CC3)cc21 chembl_34 8.0 8.0 8.0 gram-positive +MOUNGQXVEIVELO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(N5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(-c5ccc(F)cc5)c4=S)CC3)cc21 chembl_34 8.0 8.0 8.0 gram-positive +DTSAHWLYNODPME-UHFFFAOYSA-N CN(C)Cn1nc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2c1=S chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IVDASRFEMJDSKZ-UHFFFAOYSA-N CCN(CC)Cn1nc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2c1=S chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DIOYAUQOAARSTD-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(cc(F)c3nn(CN4CCCCC4)c(=S)n32)c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZAKOKVZEDHRIFL-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(cc(F)c3nn(CN4CCOCC4)c(=S)n32)c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OOXJNJVMNFYUDK-UHFFFAOYSA-N CN1CCN(Cn2nc3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4n3c2=S)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +TZCPOEBITOVNLB-UHFFFAOYSA-N CCN1CCN(Cn2nc3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4n3c2=S)CC1 chembl_34 7.0 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +CNBMIPNUGKJKPM-UHFFFAOYSA-N CC1CNCCN1Cn1nc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2c1=S chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BQDOIYFKZJFLFV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(cc(F)c3nn(CN4CCCC4)c(=S)n32)c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +VYWWOMJYKDJWQT-UHFFFAOYSA-N CCc1cc(Nc2cc(=O)n(CC3CCN(C(=O)c4ccno4)CC3)c(=O)[nH]2)ccc1C chembl_34 5.0 [] [] [] gram-positive +CLZUZWKAWSWQOW-UHFFFAOYSA-N COCCS(=O)(=O)Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QRVQVDZFHJHLSX-WSDLNYQXSA-N COc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YEVSNOYZSSYNLS-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccccc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +YKGPGRXFEQCTDT-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccc(OC(F)(F)F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 5.0 acid-fast +AYCUYLNOBBESNC-FQEVSTJZSA-N C[C@]1(CN2CCc3nc(-c4ccccc4)ncc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +WCUJLWLZSPSDCY-IBGZPJMESA-N C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)nnc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +KIJNQCUQYGGRON-IBGZPJMESA-N C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)oc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +QKFAWCODUYOUHU-IBGZPJMESA-N C[C@]1(CN2CCc3nc(-c4ccc(F)c(F)c4)oc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +MNJRUDBTJXHTQO-IBGZPJMESA-N C[C@]1(CN2CCc3oc(-c4ccc(F)cc4)nc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +SKNXRCADEZQWSP-IBGZPJMESA-N C[C@]1(CN2CCc3oc(-c4ccc(F)c(F)c4)nc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +QWMDZZHWYQOGPD-IBGZPJMESA-N C[C@]1(CN2CCc3sc(-c4ccc(F)cc4)nc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +DYVCOXYDUBNJAV-FQEVSTJZSA-N C[C@]1(CN2CCc3oc(-c4ccc(F)cc4)cc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +NVVACMWWZGXZIR-IBGZPJMESA-N C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +ZZBFIWOKNLTXNI-IBGZPJMESA-N C[C@]1(CN2CCn3cc(-c4ccc(F)c(F)c4)nc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +MDGFQKGZWZJGAQ-IBGZPJMESA-N C[C@]1(CN2CCn3cc(-c4ccc(F)cc4)nc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +VEMAKXZRGCROOY-SFHVURJKSA-N C[C@]1(CN2CCn3nc(-c4ccc(F)c(F)c4)nc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +FPMUZJQACIUCII-NRFANRHFSA-N C[C@]1(CN2CCc3nc(C4CCCCC4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +QNMAWRJOJNCACM-FQEVSTJZSA-N C[C@]1(CN2CCc3nc(N4CCCCC4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +QXPPJNYAUIXNIL-IBGZPJMESA-N C[C@]1(CN2CCc3nc(N4CCOCC4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +KBOBOEWAIIRTIP-IBGZPJMESA-N C[C@]1(CN2CCc3nc(N4CCC(F)(F)CC4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +KJSWIFLADQRPPG-HNNXBMFYSA-N C[C@]1(CN2CCc3nc(C(F)(F)F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +CFCZXNKHKTWZKW-SFHVURJKSA-N C[C@]1(CN2CCc3nc(C4CC4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +IJDFTMRWMOAVSK-FQEVSTJZSA-N C[C@]1(CN2CCc3nc(C4CCOCC4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +QGSYQCJWVLKXMY-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccccc4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +YNKLZRBNHWUVIP-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccc(Cl)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +LAJGSBTXNZZOBK-QFIPXVFZSA-N C[C@]1(CN2CCc3nc(-c4ccc(C#N)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +QNMBOPPRTCCOBW-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4cccc(F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.5 acid-fast +MKANAMDPSBLSIG-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccc(C(F)(F)F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 8.0 acid-fast +KEMCZZUWLWZWGH-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccc(F)c(F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.5 acid-fast +HSQVMYDIXRNUOJ-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccc(F)cc4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 8.0 acid-fast +OPOKYSYPSRIBPH-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4cc(F)cc(F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +YDGZZPYKDFHBLV-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4cccc(F)c4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.5 acid-fast +JNMMHGWCODURNL-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4cc(F)ccc4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +PQSOBTLLALUKSP-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccc(F)c(Cl)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.5 acid-fast +GUZQLEBSXCSSON-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4cc(F)ccc4Cl)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +ZLPWNYCOPHDZNR-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4cccc(Cl)c4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.5 acid-fast +WLMFGTQFWMALGK-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccc(Cl)cc4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.5 acid-fast +UIDMMSVKRZJXNU-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4cc(Cl)ccc4F)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +DCGBIVZGCRPFPZ-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccc(Cl)c(F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.5 acid-fast +CIUJEQNRCZZOQT-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4cc(F)cc(Cl)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.5 acid-fast +WQGOALGFMSBGSW-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4cc(F)c(F)c(F)c4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.5 acid-fast +FCADCCRNDDKTOK-NRFANRHFSA-N C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 5.0 acid-fast +WOZSVGSXFBWABZ-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCOC(C)(C)C3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CKVSQJXSIHFENF-DJZRFWRSSA-N C=CCC1(C)CN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CCO1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BPXBDHFZVCGCAK-DJZRFWRSSA-N CCCC1(C)CN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CCO1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NRWYXTJNSKOQIE-JXFKEZNVSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCO[C@@]4(CCCOC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NRWYXTJNSKOQIE-DJZRFWRSSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCOC4(CCCOC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NRWYXTJNSKOQIE-OXJNMPFZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCO[C@]4(CCCOC4)C3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RQMMVNCSQSPAIB-XPUUQOCRSA-N NC[C@@H]1C=C(c2cnco2)[C@@H]2CN1C(=O)N2OS(=O)(=O)O chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +KUWWJETXSDJJCU-UHFFFAOYSA-M O=C1N2CC=CC(C2)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +UQJJPDFNDHGEOR-UHFFFAOYSA-M O=C1N2CC=C(c3cnco3)C(C2)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +LHEWVCWCXUSOGK-ZSNUEHAESA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OCC(F)(F)F)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +JOVREGHNFSDTIT-UTMVYCTFSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 5.0 gram-positive +VKLNFXHMPBWPKG-MHIDINTOSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +LIAOTWIMQZOCLW-GUSXHJGRSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)NCc2ccc(F)cc2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +LQTZVQYYXANGPU-NJSNNMGRSA-N CCCCC(=O)O[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2 chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +WBWLJQYXLDJULX-OPTCXOTQSA-N CCCC(=O)O[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2 chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +ZBKXXAQEDRAYNQ-UKZXRWKRSA-N CCC(=O)O[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2 chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +YHVSKBXRHJFKIT-CNFKLPNYSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](OC(C)=O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +AVUCRKMOVPLJJQ-ZSNUEHAESA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](OC=O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +QBMGHVKXZBQGDT-HNNXBMFYSA-N C[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WJAZURNZBWAHTM-IBGZPJMESA-N CC[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +VHPILGCUNWATFW-FQEVSTJZSA-N CCC[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +UQONFGFDYFZJSG-HXUWFJFHSA-N CC(C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +ILRUAIVPMPLNDK-DEOSSOPVSA-N O=C(N[C@@H](Cc1ccccc1)Cn1ccnc1)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VMTUVBOSXOBXQD-HXUWFJFHSA-N CC(C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(F)c1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +CPNJHDRQKZGTPH-HXUWFJFHSA-N CC(C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1F chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VZGWSSXOHYEXDI-HXUWFJFHSA-N CC(C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1 chembl_34 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +UIVOVTRFCXPRMH-HXUWFJFHSA-N CC(C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2cccc(F)c2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XLLPRXCFAXNSAL-HXUWFJFHSA-N CC(C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)cc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AQSMLQROCDQDAO-HRAATJIYSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(F)c1 chembl_34 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +FKUPQSFUAASUHR-HRAATJIYSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1 chembl_34 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +CQLDGGAUQRLKCP-HRAATJIYSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2cccc(F)c2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BUSBCUATHNSLKF-HRAATJIYSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)cc2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KGQVLDAYQYSYKT-IBGZPJMESA-N CC(C)C[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(F)c1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +FBPVKPXANVGJLA-IBGZPJMESA-N CC(C)C[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1F chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ARKRPDALAGZHSY-QFIPXVFZSA-N O=C(N[C@@H](Cc1ccccc1)Cn1ccnc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +RVRCIJIYAOWHAN-QFIPXVFZSA-N O=C(N[C@@H](Cc1ccccc1)Cn1ccnc1)c1ccc(-c2ccccc2)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +WNVBWROIJYSXJS-YCRPNKLZSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +IZCDITWSBRARTO-YCRPNKLZSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2cccc(F)c2)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +PQDZPVFOMPPIPJ-YCRPNKLZSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)cc2)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +BOIRHHAFXLOCLM-HRAATJIYSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(Cl)c1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BVIBADBCXNFKHG-HRAATJIYSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1Cl chembl_34 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +IDZDFDREDQTXFC-HTAPYJJXSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NACKWJOTQQJFQC-LAUBAEHRSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1OC chembl_34 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +AXLJCLIZTWISSL-MGPUTAFESA-N CC[C@H](C)[C@@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +IRPWNLLRPUUENV-UHFFFAOYSA-N CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +VXCSVELZOJVNIF-LAUBAEHRSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +LDBTZICVDXWKTR-NRFANRHFSA-N CC(C)C[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +DUPPOOZFRSIYCS-HRAATJIYSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1F chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MFZOATWHLNANSZ-HTAPYJJXSA-N CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(C)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UQONFGFDYFZJSG-FQEVSTJZSA-N CC(C)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +GWLLTZUZZUTAAR-JAIQZWGSSA-N CCN(CC)C(=O)Cn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccccc21 chembl_34 4.0 5.0 gram-negative +JHVIPTMNOGSVQP-JJFYIABZSA-N CC(=O)/C(=C/c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12)n1cc([N+](=O)[O-])nc1C chembl_34 4.0 3.5 gram-positive +IZUUEPMXGXELPU-QRQIAZFYSA-N CC(=O)/C(=C/c1cn(CC(=O)N(C2CCCCC2)C2CCCCC2)c2ccccc12)n1cc([N+](=O)[O-])nc1C chembl_34 4.0 3.5 gram-positive +XFUPVFZFIPYHFT-QRVIBDJDSA-N CC(=O)/C(=C/c1cn(CC(=O)N(C)c2ccccc2)c2ccccc12)n1cc([N+](=O)[O-])nc1C chembl_34 4.0 4.0 gram-positive +LRPYMZJWLKSKFH-OCKHKDLRSA-N CCN(CC)C(=O)Cn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccc(Cl)cc21 chembl_34 3.0 3.0 gram-positive +DKKPCCCRECEJGN-JAIQZWGSSA-N CCN(CC)C(=O)Cn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccc(C)cc21 chembl_34 5.0 3.5 gram-positive +PHQLUQKQGMDFTH-JAIQZWGSSA-N CC(=O)/C(=C/c1cn(CC(=O)N2CCCC2)c2ccccc12)n1cc([N+](=O)[O-])nc1C chembl_34 4.0 5.5 gram-negative +NHEGDHFXEOOICI-MTJSOVHGSA-N CC(=O)/C(=C/c1cn(CC(=O)N2CCCCC2)c2ccccc12)n1cc([N+](=O)[O-])nc1C chembl_34 5.0 4.5 gram-positive +ZVHANBUSKACJSX-JAIQZWGSSA-N CC(=O)/C(=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12)n1cc([N+](=O)[O-])nc1C chembl_34 4.0 4.0 gram-positive +IITKTKLTDSACHJ-WKIKZPBSSA-N CC(=O)/C(=C/c1cn(CC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2ccccc12)n1cc([N+](=O)[O-])nc1C chembl_34 4.0 4.0 gram-positive +GCHQIOPWPBTQJN-DICXZTSXSA-N CC(=O)/C(=C/c1cn(CC(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2ccccc12)n1cc([N+](=O)[O-])nc1C chembl_34 5.0 4.5 gram-positive +NKDHMONASMFAAW-JMIUGGIZSA-N CC(=O)/C(=C/c1cn(CC(=O)N2CCCCC2)c2cc(Cl)ccc12)n1cc([N+](=O)[O-])nc1C chembl_34 4.0 4.0 gram-positive +LBHVPWSKAWYZIA-ZMFRSBBQSA-N CC(=O)/C(=C/c1cn(CC(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2cc(Cl)ccc12)n1cc([N+](=O)[O-])nc1C chembl_34 3.0 3.0 gram-positive +ZIRSUYKWNRFEQY-MTJSOVHGSA-N CC(=O)/C(=C/c1cn(CC(=O)N2CCCCC2)c2cc(C)ccc12)n1cc([N+](=O)[O-])nc1C chembl_34 5.0 4.0 gram-positive +RRIQWGTYLVEZKC-DICXZTSXSA-N CC(=O)/C(=C/c1cn(CC(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2cc(C)ccc12)n1cc([N+](=O)[O-])nc1C chembl_34 4.0 3.0 gram-positive +BCOFUJLDPGPTLV-ZDLGFXPLSA-N C#CCn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccccc21 chembl_34 4.0 4.0 [] [] [] gram-positive +MUHPYHDRQSDGMW-ZDLGFXPLSA-N C=CCn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccccc21 chembl_34 4.0 4.5 gram-negative +HQZIOZIHTIZBIL-LSCVHKIXSA-N CC(=O)Cn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccccc21 chembl_34 5.0 4.5 gram-positive +ONKPZOYTSRIEPU-UHFFFAOYSA-N CCC(CC)Oc1ccc2cc(C(=O)NCC(O)(Cn3ccnc3)c3ccc(Cl)cc3Cl)c(=O)oc2c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +UPROASUHVXBPHA-UHFFFAOYSA-N CCC(CC)Oc1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)c(=O)oc2c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NSYSVWMSKCARLT-UHFFFAOYSA-N CCC(CC)Oc1ccc2cc(C(=O)NCC(O)(Cn3ccnc3)c3ccc(F)cc3F)c(=O)oc2c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DUBPFAOFPVZMTG-UHFFFAOYSA-N CCC(CC)Oc1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ARBAERACDBJVPK-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)NCC(O)(Cn3ccnc3)c3ccc(Cl)cc3Cl)c(=O)oc2c1 chembl_34 8.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DDQNRUAGAPYJFW-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)c(=O)oc2c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +AMBTYCRGILFXLR-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)NCC(O)(Cn3ccnc3)c3ccc(F)cc3F)c(=O)oc2c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QYBYHULZZSKXIJ-UHFFFAOYSA-N CCN(CC)c1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IMYFQEKBSJCZJQ-UHFFFAOYSA-N O=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1cc2ccc(Cl)cc2[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +KSEVFPDPTIQYCL-UHFFFAOYSA-N COc1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)oc2c1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HBOSKNYZZPMASY-UHFFFAOYSA-N O=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1cc2ccccc2[nH]c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +MALQCZRDRGYYLG-UHFFFAOYSA-N O=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1cc2ccccc2oc1=O chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MUUFXBSYBDFIDF-UHFFFAOYSA-N COc1ccc2cc(C(=O)NCC(O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)[nH]c2c1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FAXBPTCZXQLOOD-UHFFFAOYSA-N O=C(NCC(O)(Cn1cncn1)c1ccc(F)cc1F)c1cc2ccc(O)cc2oc1=O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JBOYOLSVSHBHOP-YCPHGPKFSA-N CCC[C@@H]1CCC[C@]2(CCC)C(=O)CCC[C@@H]12 chembl_34 4.0 [] [] ['Fatty acids'] gram-positive +USNOUEMKNKRWQT-ORRWAHHJSA-N CC(C)CC/C=C\C=C\C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(C)C(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)NC1C)C(C)C(=O)O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SMTCDPMWINUUKC-AVBBYWJWSA-N CCC(C)CC/C=C\C=C\C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(C)C(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)NC1C)C(C)C(=O)O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NYPUKAKQYXPRFQ-AZKFDTLVSA-N COc1c(N2C[C@@H]3CCCN(CCCCCCCCCCCCO[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +MKHSELZHHFTUDD-XJPHPOFDSA-N Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ITQSNAMIUKAVEJ-IKPDLVLUSA-N Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCN3CCN(Cc4cccc5ccccc45)CC3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 3.5 [] [] [] gram-negative +UQSZAKABUXSMCF-HNNXBMFYSA-N NCc1ccc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +YOMQGEPOINQZLT-HUBLWGQQSA-N NC[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 5.5 [] [] [] gram-negative +IDZXQGLHDGFSCV-SUHUHFCYSA-N N[C@H]1CC[C@@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 4.5 [] [] [] gram-negative +IDZXQGLHDGFSCV-JKOKRWQUSA-N N[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 6.0 [] [] [] gram-negative +MSQNFBOUUSKJTO-WHOFXGATSA-N O=C(O)CN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 5.0 [] [] [] gram-negative +RAXYJZPKNUPIED-NOLJZWGESA-N O=C(C[C@H]1CC[C@H](NCCO)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O chembl_34 6.0 [] [] [] gram-negative +LVKWSYSNJHCTLZ-ZVZYQTTQSA-N O=C(C[C@H]1CC[C@H](N2CCNCC2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +PFZUWUXKQPRWAL-BJJXKVORSA-N NCCN[C@H]1CC[C@@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 5.0 [] [] [] gram-negative +MJFSJNCHOWALMT-INIZCTEOSA-N NCCNc1ccc(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] gram-negative +UFXMMOJABSOARA-NOLJZWGESA-N N=C(N)NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 6.0 [] [] [] gram-negative +FDTPBDPLSZSCCR-QRTARXTBSA-N CS(=O)(=O)NCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 5.0 [] [] [] gram-negative +MFBHGNAFBLUYJD-YEWWUXTCSA-N O=C(C[C@H]1CC[C@H](NCc2cnc[nH]2)CC1)N[C@H]1Cc2cccc(C(=O)O)c2OB1O chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +WVHXPJCYQRYKPC-WHOFXGATSA-N NCC(=O)N[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 5.0 [] [] [] gram-negative +DAUUSXGPLWKGQV-QRTARXTBSA-N CNCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NXRCMNSJCUXTEX-QRTARXTBSA-N NCCCN[C@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +AKAOAKWWLATAPK-VIFPVBQESA-N CC(=O)N[C@H]1Cc2cccc(C(=O)O)c2OB1O chembl_34 6.0 [] ['Small peptides'] ['Shikimates and Phenylpropanoids'] gram-negative +ILABRVMTEXIIHH-NUDLXISRSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N(C)C)c4)nn3)C(=O)O[C@]12C chembl_34 8.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TWFRCSHLWKJBQH-UXQCFNEQSA-N O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ITKNMLDUWFNIMD-NVHCTHFASA-N Cn1cc(-c2ccnc(/C=C3/C(=O)N4[C@@H](C(=O)O)[C@](C)(COC(=O)Cc5ccc(O)c(O)c5)S(=O)(=O)[C@H]34)c2)cn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NUTDSXJOEFQYGG-WVMBVAROSA-N C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(Br)ccn3)[C@H]2S1(=O)=O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DGGAVCBGXGVPPG-GNSZSAMFSA-N C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccc(F)cn3)[C@H]2S1(=O)=O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FVWMHUWICKNFFP-VCULVPKRSA-N COc1ccnc(/C=C2/C(=O)N3[C@@H](C(=O)O)[C@](C)(COC(=O)Cc4ccc(O)c(O)c4)S(=O)(=O)[C@H]23)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZPNAZVQVDFTHGM-FEVYABBRSA-N C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3nccc4ccsc34)[C@H]2S1(=O)=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZUPHHTFISZMARZ-BTDCSJSOSA-N C[C@]1(COC(=O)Cc2ccc(O)c(O)c2)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc4ccccc4cn3)[C@H]2S1(=O)=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PFXFGIBWHCZIGH-UHFFFAOYSA-N Cc1cn(-c2nnc3ncc(SC(C)C)n3n2)cn1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +FDDITSWICPOSQZ-UHFFFAOYSA-N Cc1cc(C)n(-c2nnc3ncc(SC(C)C)n3n2)n1 chembl_34 3.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +RUKFSAALMFCFIZ-UHFFFAOYSA-N c1cn(-c2nnc3nccn3n2)cn1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WEUKZWMAFRGBIQ-UHFFFAOYSA-N Cc1c(CNC2CCCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HVFUCHWDNSVRHO-UHFFFAOYSA-N Cc1c(CNC2C3CC4CC(C3)CC2C4)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] [] gram-positive +ZVVQKGIOVYRGDW-UHFFFAOYSA-N Cc1c(CNCC2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RGJOFEHCPYEZNV-UHFFFAOYSA-N Cc1c(CNC(C)C)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WKXONVNHMDNXOT-UHFFFAOYSA-N Cc1c(CNC(C)c2ccccc2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +AMWPPYANMYELRK-UHFFFAOYSA-N Cc1c(CNCCNc2ccccc2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FCIHODNZRWFZIE-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LTGANURBRCTQGC-UHFFFAOYSA-N Cc1c(CNC2CCCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VFRIDECAJACSQQ-UHFFFAOYSA-N Cc1c(CNC2CCCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(C(C)C)cc1 chembl_34 5.5 5.0 [] [] ['Terpenoids'] gram-positive +MUWATWZUXYVYCH-UHFFFAOYSA-N Cc1ccc(C)c(-n2c(-c3ccc(Cl)cc3)cc(CNC3CCCCC3)c2C)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PPKYCQDXLHBCSV-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(F)c1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OASBHQRZKIIHPB-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1Cl chembl_34 5.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YZXGFLPTAXKYQZ-UHFFFAOYSA-N COc1ccc(-n2c(-c3ccc(Cl)cc3)cc(CNC3CCCCC3)c2C)cc1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SDAFYOOPZXWODV-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.0 gram-positive +OTVDZGYSYDWWLI-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1C(F)(F)F chembl_34 5.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BEDPRLLCTKHBCV-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(O)cc1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GUZWONMHNIUZSP-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +MCXDRSWQNDWHEY-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(F)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SEUXSCRVDPAAQR-UHFFFAOYSA-N Cc1c(CNC2CCCCC2)cc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RNTXTLKAKSIJRB-UHFFFAOYSA-N Cc1c(CNC2CCC(O)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FOTQWUWSLMQSIR-UHFFFAOYSA-N Cc1c(CNC2CCC(N)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QOMZLTXFUDYMIO-UHFFFAOYSA-N Cc1c(CNCCCCCCCCNC(=N)N)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CUWSRQQBDQUPIR-UHFFFAOYSA-N Cc1c(CNC2CCC(NC(=N)N)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FOCMWHZIIMORTA-UHFFFAOYSA-N Cc1c(CNC2CCC(NC(=N)N)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.0 gram-positive +SPHOGHVQRUVVOZ-UHFFFAOYSA-N Cc1cc(CNCCCCCCCCNC(=N)N)c(C)n1-c1ccc(Cl)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FPGWBJSOQBSDOU-UHFFFAOYSA-N Cc1cc(CN2CCN(C3CC4CCC3C4)CC2)c(C)n1-c1ccc(Cl)cc1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WXLUPPNHUYFUQI-UHFFFAOYSA-N O=C1c2ccc3c([nH]c4ccccc43)c2C(=O)C2OC12 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MIBTVQCJWVOCEP-UHFFFAOYSA-N Cn1c2ccccc2c2ccc3c(c21)C(=O)C1OC1C3=O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PGIVQBSCUNEEKQ-UHFFFAOYSA-N CCn1c2ccccc2c2ccc3c(c21)C(=O)C1OC1C3=O chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VFGARPFMXLIUJR-UHFFFAOYSA-N CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)C1OC1C3=O chembl_34 6.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XJWMFUVGOHJEOD-UHFFFAOYSA-N O=C1c2ccc3c4ccccc4n(-c4ccccc4)c3c2C(=O)C2OC12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OONZTPXVJGKHPX-UHFFFAOYSA-N CCn1c2ccccc2c2cc(C)c3c(c21)C(=O)C1OC1C3=O chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZNFLCIUJHIESBE-UHFFFAOYSA-N Cc1cc2c3ccccc3n(C(C)C)c2c2c1C(=O)C1OC1C2=O chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GPXYNEVULMFOGI-UHFFFAOYSA-N CCc1cc2c3ccccc3n(C(C)C)c2c2c1C(=O)C1OC1C2=O chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KAPDJWKOQWUCPA-UHFFFAOYSA-N CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)C1(c2ccccc2)OC1C3=O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JUFLZVPRQNOHGU-UHFFFAOYSA-N COc1ccc(C23OC2C(=O)c2ccc4c5ccccc5n(C(C)C)c4c2C3=O)cc1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KKXAPVOTQZUHMW-UHFFFAOYSA-N CC(C)n1c2ccccc2c2ccc3c(c21)C(=O)C1(c2ccc(Br)cc2)OC1C3=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OJFIPWRLQKIABV-UHFFFAOYSA-N C#CCCCn1c2ccccc2c2ccc3c(c21)C(=O)C1OC1C3=O chembl_34 6.0 [] [] [] gram-positive +GZMZNNIMWWWFSJ-BRLAMNFDSA-N C[C@]12C[C@@]34C=C(Sc5cccc(C#CC6(O)CCCCC6)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 7.0 gram-positive +JXHCSEAVTAGOGU-YEOOKRTMSA-N C[C@]12C[C@@]34C=C(Sc5cccc(C#Cc6ccccn6)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 6.0 gram-positive +VCAMTUALLIQWTG-WJAHEULDSA-N CCCSC1=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]3[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SCJVPWAHQLDWRY-BSZAXCLYSA-N C[C@]12C[C@@]34C=C(SC5CCCCC5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 7.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GQTJWGCUGXXGOQ-GJISCXEISA-N C[C@]12C[C@@]34C=C(Sc5ccc(I)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 7.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IINZOTQMZHOEOF-GJISCXEISA-N C[C@]12C[C@@]34C=C(Sc5cccc(I)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SPXGBHHUHVHUPA-GJISCXEISA-N C[C@]12C[C@@]34C=C(Sc5ccc(F)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MLUQFLORPQUGER-WRBVDALKSA-N Cc1ccc(SC2=C[C@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)cc1 chembl_34 7.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WWJQLPOOMPONCT-JLMLLHSLSA-N C[C@]12C[C@@]34C=C(SCc5ccccc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PQGOELGGOSLXKN-MWHRVTMQSA-N C[C@]12C[C@@]34C=C(Sc5ccccn5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NSSIRZNUGZAIOC-UOXBPQFZSA-N C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)[C@@H]1O[C@@H]14 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WQHJDTZXFHNFOD-UHFFFAOYSA-N COc1ccc(NCC(O)CN2CCN(c3cccc4c3CCC(=O)N4)CC2)cc1.Cl chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KMZMNAGWOCKRDA-UHFFFAOYSA-N COc1ccccc1NCC(O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1.Cl chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MFNWZLACGYAMRT-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CNc3ccccc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +OLRXKARANOOSOX-UHFFFAOYSA-N Cc1cccc(C)c1NCC(O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1.Cl chembl_34 4.0 4.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FVVVGEZSFWUDTK-UHFFFAOYSA-N Cc1ccc(NCC(O)CN2CCN(c3cccc4c3CCC(=O)N4)CC2)cc1.Cl chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +PVMOCRHCEGXYLG-UHFFFAOYSA-N Cc1ccccc1NCC(O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1.Cl chembl_34 4.0 4.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WPWBIEDMGTYKHI-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CNc3cccc4ccccc34)CC2)N1 chembl_34 4.0 4.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LJVGAOIOAWQBIE-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CNc3ccc(Br)cc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LNONFVOKRLVCGY-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CNc3ccc(Cl)cc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MUWUDQZHIIDHJH-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CNc3ccccc3Cl)CC2)N1 chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZEGWGCXFKYCDKC-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)Cn3ccnc3)CC2)N1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XSDLABJIVPYBRI-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)Cn3cnnc3)CC2)N1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RUXFJSVAHBVBCU-UHFFFAOYSA-N CC(C)(C)NCC(O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1.Cl chembl_34 4.0 4.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KHAHETQKQUTYHP-UHFFFAOYSA-N CCCCNCC(O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1.Cl chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HOPWPKURIOSIGV-UHFFFAOYSA-N CCN(CC)CC(O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1.Cl chembl_34 4.0 3.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WHHQCEAHCMPWTK-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CNCc3ccccc3)CC2)N1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NAGLZNRLXCULCM-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CNCc3ccc(Cl)cc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RJNDLNCVSZLPJG-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CN3CCOCC3)CC2)N1 chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YZTVTVJYYRMJJL-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CN3CCNCC3)CC2)N1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +ATRSXQZKVFOZMK-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CN3CCCCC3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +LDDQQPATKWYKCC-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CN3CCCCCC3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +QQGLXHDSHHXEHM-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CN(CCO)CCO)CC2)N1 chembl_34 4.0 4.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VSMLXMZOHVRTHV-UHFFFAOYSA-N Cl.O=C1CCc2c(cccc2N2CCN(CC(O)CN3CCCC3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +WQHJDTZXFHNFOD-GMUIIQOCSA-N COc1ccc(NC[C@@H](O)CN2CCN(c3cccc4c3CCC(=O)N4)CC2)cc1.Cl chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WQHJDTZXFHNFOD-FERBBOLQSA-N COc1ccc(NC[C@H](O)CN2CCN(c3cccc4c3CCC(=O)N4)CC2)cc1.Cl chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MFNWZLACGYAMRT-GMUIIQOCSA-N Cl.O=C1CCc2c(cccc2N2CCN(C[C@H](O)CNc3ccccc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MFNWZLACGYAMRT-FERBBOLQSA-N Cl.O=C1CCc2c(cccc2N2CCN(C[C@@H](O)CNc3ccccc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LJVGAOIOAWQBIE-GMUIIQOCSA-N Cl.O=C1CCc2c(cccc2N2CCN(C[C@H](O)CNc3ccc(Br)cc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LJVGAOIOAWQBIE-FERBBOLQSA-N Cl.O=C1CCc2c(cccc2N2CCN(C[C@@H](O)CNc3ccc(Br)cc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LNONFVOKRLVCGY-GMUIIQOCSA-N Cl.O=C1CCc2c(cccc2N2CCN(C[C@H](O)CNc3ccc(Cl)cc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LNONFVOKRLVCGY-FERBBOLQSA-N Cl.O=C1CCc2c(cccc2N2CCN(C[C@@H](O)CNc3ccc(Cl)cc3)CC2)N1 chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KHAHETQKQUTYHP-PKLMIRHRSA-N CCCCNC[C@@H](O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1.Cl chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KHAHETQKQUTYHP-NTISSMGPSA-N CCCCNC[C@H](O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1.Cl chembl_34 4.0 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +SENCIOUXGCQJPT-MPRHANTHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(C)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +PISGEVPDOXRNAQ-SLJXHRAUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3ccccc3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +LWEDNRAKMHXFBM-UBPXHQLISA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3ccccc3C)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +ONYGCDBBUWZWCM-AEXUNZHMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3cccc(OC)c3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +DVCLBJQJIYALFD-AEXUNZHMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VNNBFWMJPCXCDK-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3ccccc3O)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +YZPMJMTULLGZHP-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3cccc(O)c3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +GYCQSXTZCHFBOT-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3ccc(O)cc3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +GILYWLUQRRKQJS-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 gram-positive +MWYWIQQPYUTBFF-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3cccc([N+](=O)[O-])c3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 gram-positive +SSWJZESTKATSHC-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +RFGBPXMRPUMSJQ-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3ccccc3Cl)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +NNEAOKQGWXYXEP-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VHQKXOLNMOZJAX-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCN(c3ccccc3F)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +GVBDMHOMTAGYIO-YSWVDNRSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCCC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +NXXAJPFTZVDJMX-ZDICHZSESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCC(O)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +HWQOPRZRWHHTGQ-YSWVDNRSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CAPMEKGPOCGUDT-YSWVDNRSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCOCC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +WBPKSGPZYBFWGJ-CVPIINBPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)CN2CCC(O)CC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +AWHVVVUXESIICM-UWAHDGGISA-N CCCCCCCCNC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +LADNNJCIZVQTIM-GEEUUTHWSA-N CCCCCCCCCCNC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +QIGFFNSLJOQMAP-MEVNOLMVSA-N CCCCCCCCCCCCNC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +GPUBBGHYRQHAMB-DHFXBNLCSA-N CCCCCCCCCCCCCCNC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +QMWKRJOGCJKRNV-RTBPRUJJSA-N CCCCCCCCCCCCCCCCNC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +VXPSESARQGTYDB-HTMVRTGQSA-N CCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +DLNXLVHGGCSLMI-ZQECDBOHSA-N CCCCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +QWCRXQRPPNASPZ-FCARZVTMSA-N CCCCCCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl chembl_34 4.0 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +FXQOWXXERQKFHE-CMNKPQKZSA-N CCCCCCCCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl chembl_34 5.0 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +JCGFIUSGPYBQAW-CAPHNDRLSA-N CCCCCCCCCCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +IZBPNGAQHWDDMV-ODAHCMSJSA-N Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CNC(=O)c4ccccc4-c4c5ccc(=O)cc-5oc5cc(O)ccc45)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 4.0 [] [] [] fungi +NKGMEVHSCMNNPF-DWRPANRPSA-N CCCCCCNC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +DFTLQNYJIBVXAS-ZGEXDBKQSA-N CCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] fungi +BEVYIBHKAANUQC-LSGXVSCWSA-N Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2O)cc1.Cl.Cl.Cl.Cl chembl_34 4.0 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +RJZYIDLGTXFYOR-NHCUHLMSSA-N COc1ccc(N2CCN(C(=O)[C@H](O)[C@@H](O)C(=O)Nc3c(O)c4cc(O)ccc4oc3=O)CC2)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +PMOFLBHYWKICBI-UHFFFAOYSA-N COc1ccc(CN2CCN(C(CCc3ccccc3)CCc3ccccc3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YSPBBITWPPTQJD-UHFFFAOYSA-N CN1CCN(C(CCc2ccccc2)CCc2ccccc2)CC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +GJTKBUQJCHVPEC-FQEVSTJZSA-N NC[C@@H](N)CCNC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +BFDVWHVEKUAHFX-IBGZPJMESA-N NC[C@@H](N)CC(=O)NC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +PXQLGZDEPZAEHP-FQEVSTJZSA-N NCC[C@H](N)CNC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +UZJOOTPPUFEXOS-FQEVSTJZSA-N NCC[C@H](N)C(=O)NC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LJQGVFCDLVJWDD-NRFANRHFSA-N NC[C@@H](N)CCCNC(CCc1ccccc1)CCc1ccccc1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ZKAJNODOBGNCGU-FQEVSTJZSA-N NC[C@@H](N)CCC(=O)NC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +CYPFVKYIFPCMLR-NRFANRHFSA-N NCC[C@H](N)CCNC(CCc1ccccc1)CCc1ccccc1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +KYAHTLMNBXXXHO-FQEVSTJZSA-N NCC[C@H](N)CC(=O)NC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.5 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ZFXBCWDHNFSPFA-NRFANRHFSA-N NCCC[C@H](N)CNC(CCc1ccccc1)CCc1ccccc1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +BNFIBPGANWKJHV-NRFANRHFSA-N N=C(N)NCCC[C@H](N)C(=O)NC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +CZRHWQKLQBSVLL-QHCPKHFHSA-N CN(C)CCC[C@H](N)C(=O)NC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +BOYOHDGENQWENH-QFIPXVFZSA-N CNCCC[C@H](N)C(=O)NC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PVGLGUMAFRGJGJ-QFIPXVFZSA-N CN(C(=O)[C@@H](N)CCCN)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +QJJNRTKUIOIRLC-OAQYLSRUSA-N NCCC[C@@H](N)C(=O)NC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QJJNRTKUIOIRLC-NRFANRHFSA-N NCCC[C@H](N)C(=O)NC(CCc1ccccc1)CCc1ccccc1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DWLCXJHTRUDOTE-FQEVSTJZSA-N CN(C(=O)[C@@H](N)CCCN)C(Cc1ccccc1)Cc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VRFFBMAZBSWKSU-IBGZPJMESA-N NCCC[C@H](N)C(=O)NC(Cc1ccccc1)Cc1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WNTSBMKYDRHTBN-KRWDZBQOSA-N CN(C(=O)[C@@H](N)CCCN)C(c1ccccc1)c1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MDQSIBBPSUPFOK-INIZCTEOSA-N NCCC[C@H](N)C(=O)NC(c1ccccc1)c1ccccc1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RGLCHFYKGZIUER-MHWRWJLKSA-N C#Cc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O chembl_34 5.0 [] [] [] gram-positive +MFJSKNULIOHTJL-MHWRWJLKSA-N C#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 chembl_34 5.0 4.0 [] [] [] gram-positive +OQZPFNNVDNWRGE-MHWRWJLKSA-N C#Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 chembl_34 4.5 [] [] [] gram-positive +YGHDLAGZWXIPNK-NTEUORMPSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2)c1 chembl_34 5.0 4.0 gram-positive +KBZJAXAOIAQGCM-WOJGMQOQSA-N CC(C)(C)c1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O chembl_34 5.0 gram-positive +XBKXEAOZXMBGBY-WOJGMQOQSA-N CC(C)(C)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 chembl_34 5.0 4.0 gram-positive +JDILKEADHYVTQD-WOJGMQOQSA-N CC(C)(C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 chembl_34 4.0 gram-positive +IVLAJZAWUQXYSU-RIYZIHGNSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2O)c1 chembl_34 5.0 4.0 gram-positive +UXUOJZYQLWPXPR-RIYZIHGNSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(O)c2)c1 chembl_34 4.0 gram-positive +DFRWJLZTGVUBMS-RIYZIHGNSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(O)cc2)c1 chembl_34 5.0 gram-positive +YZCQQNICPSCESH-OVCLIPMQSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2Cl)c1 chembl_34 5.0 4.0 gram-positive +RIZSGWHYILYJNE-OVCLIPMQSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Cl)c2)c1 chembl_34 5.0 4.0 gram-positive +SJWJEXXYMFEKIG-OVCLIPMQSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)cc2)c1 chembl_34 4.0 gram-positive +IEIQYWBWHNLFPH-QGMBQPNBSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2C(F)(F)F)c1 chembl_34 4.5 gram-positive +UZAUIUCNFFYUQN-QGMBQPNBSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(C(F)(F)F)c2)c1 chembl_34 4.0 4.0 gram-positive +HVCKAKWJTGZIIW-QGMBQPNBSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(C(F)(F)F)cc2)c1 chembl_34 5.0 4.0 gram-positive +IYIAYZPXRIVRMP-OVCLIPMQSA-N O=C(O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 chembl_34 5.0 4.0 gram-positive +QKMGVZBRWDBIOP-NTEUORMPSA-N O=[N+]([O-])c1ccc(O)c(/C=N/C2CCCCC2)c1 chembl_34 5.0 4.0 gram-positive +QDWCXYVLYFJRSK-WOJGMQOQSA-N O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3ccccc23)c1 chembl_34 5.0 4.0 gram-positive +BGVMIJMZMOTULT-UHFFFAOYSA-N C#Cc1cccc(NCc2cc([N+](=O)[O-])ccc2O)c1 chembl_34 5.0 4.0 [] [] [] gram-positive +FWXOEZINGSJLSE-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2ccccc2)c1 chembl_34 4.0 4.0 gram-positive +HIFFQTFEQUVOFK-UHFFFAOYSA-N CC(C)(C)c1ccccc1NCc1cc([N+](=O)[O-])ccc1O chembl_34 6.0 gram-positive +CEARGBJHAJUMLU-UHFFFAOYSA-N CC(C)(C)c1cccc(NCc2cc([N+](=O)[O-])ccc2O)c1 chembl_34 5.0 gram-positive +SDEIOGBTUAKWTH-UHFFFAOYSA-N CC(C)(C)c1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1 chembl_34 5.0 gram-positive +GMHRROASXGJSGR-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2ccccc2O)c1 chembl_34 4.0 4.0 gram-positive +PDIDOROAESSGMH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2cccc(O)c2)c1 chembl_34 4.0 gram-positive +PVGPNMWCEGHWIE-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2ccccc2Cl)c1 chembl_34 5.0 4.0 gram-positive +QYAJMXZPPNXFQO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2cccc(Cl)c2)c1 chembl_34 5.0 4.0 gram-positive +KHOGYFQQUSUCLN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2ccc(Cl)cc2)c1 chembl_34 5.0 4.0 gram-positive +DODFTCGODCXCRI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2ccccc2C(F)(F)F)c1 chembl_34 5.0 4.0 gram-positive +XALNDMHVVLBJLT-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2cccc(C(F)(F)F)c2)c1 chembl_34 5.0 4.0 gram-positive +UGPMOUWDVIKROI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2ccc(C(F)(F)F)cc2)c1 chembl_34 5.0 4.0 gram-positive +MBBIZLUUANXLSX-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CNc2cccc3ccccc23)c1 chembl_34 5.0 4.0 gram-positive +CAIRGJDHLHZTLJ-WOJGMQOQSA-N C#Cc1cccc(/N=C/c2cc(C(=O)OC)ccc2O)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +PEQYFGNIANGNIE-LICLKQGHSA-N C#Cc1cccc(/N=C/c2cc(F)ccc2O)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +LJRGNNJKQODUEX-WOJGMQOQSA-N C#Cc1cccc(/N=C/c2cc(C#N)ccc2O)c1 chembl_34 4.0 [] [] [] gram-positive +FWXZDPCSWMROSB-XDHOZWIPSA-N C#Cc1cccc(/N=C/c2cc(CC#N)ccc2O)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +BLFFXMXAFIPMHY-LFIBNONCSA-N C#Cc1cccc(/N=C/c2ccccc2O)c1 chembl_34 4.0 [] [] [] gram-positive +MXHVQNLOZBZIEB-LFIBNONCSA-N C#Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1 chembl_34 4.0 5.0 [] [] [] gram-negative +YCBHKBVNHVKYTA-MHWRWJLKSA-N C#Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2O)c1 chembl_34 4.0 [] [] [] gram-positive +CCDDRHQMROPEOJ-MHWRWJLKSA-N C#Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +BTPFMSARQMEIKV-MHWRWJLKSA-N C#Cc1cccc(/N=C/c2cc(O)ccc2[N+](=O)[O-])c1 chembl_34 4.0 4.0 [] [] [] gram-positive +REOXBTOLFVBDQF-RQZCQDPDSA-N C#Cc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +NFCUIGOZOMHBSW-GIJQJNRQSA-N C#Cc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +SEMXOIXZHLGIGQ-UHFFFAOYSA-N C#Cc1cccc(NCc2cc(C(=O)OC)ccc2O)c1 chembl_34 4.5 [] [] [] gram-positive +NZQUVYUKSLHELM-UHFFFAOYSA-N C#Cc1cccc(NCc2cc(F)ccc2O)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +VSYHUBZAFMHMJK-UHFFFAOYSA-N C#Cc1cccc(NCc2cc(C#N)ccc2O)c1 chembl_34 4.0 [] [] [] gram-positive +QGWKYYRLHQDXNX-UHFFFAOYSA-N C#Cc1cccc(NCc2cc(CC#N)ccc2O)c1 chembl_34 4.0 [] [] [] gram-positive +SRJZWGVBPPLKRA-UHFFFAOYSA-N C#Cc1cccc(NCc2cc(OC)ccc2O)c1 chembl_34 4.0 [] [] [] gram-positive +AXIZCEPROWGYII-UHFFFAOYSA-N C#Cc1cccc(NCc2ccc([N+](=O)[O-])cc2O)c1 chembl_34 5.0 4.0 [] [] [] gram-positive +AJRAYTCIOLATAL-UHFFFAOYSA-N C#Cc1cccc(NCc2cccc([N+](=O)[O-])c2O)c1 chembl_34 4.0 [] [] [] gram-positive +XHRIBIAGAMYAQO-UHFFFAOYSA-N C#Cc1cccc(NCc2cc([N+](=O)[O-])cc(Br)c2O)c1 chembl_34 5.0 4.0 [] [] [] gram-positive +NMLPFOPJZSIMHF-UHFFFAOYSA-N C#Cc1cccc(NCc2cc(Cl)cc(Cl)c2O)c1 chembl_34 4.5 [] [] [] gram-positive +KHWNZVBXUUJSKL-GZTJUZNOSA-N C#Cc1cccc(/N=C/c2cc(OC)ccc2O)c1 chembl_34 4.0 [] [] [] gram-negative +GEAKTKQQNAOGCX-UHFFFAOYSA-N CCOC(=O)c1nc(C(C)C)sc1-c1ccc2c(c1)OCO2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QMXLXLNQSJWCRH-UHFFFAOYSA-N CCOC(=O)c1nc(C(C)C)sc1-c1cccc2cnccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BIIXCGBKHHQHRE-UHFFFAOYSA-N CCOC(=O)c1nc(C(C)C)sc1-c1cnc2ccccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UKEFONFUDJEEDF-UHFFFAOYSA-N CCOC(=O)c1nc(C(C)C)sc1-c1ccc2nccnc2c1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +XKDSTSSWQGLCFO-UHFFFAOYSA-N CCOC(=O)c1nc(C(C)C)sc1-c1ccccc1C#N chembl_34 5.0 [] [] [] acid-fast +YFTNOTHKXXLFJE-UHFFFAOYSA-N CCOC(=O)c1nc(C(C)C)sc1-c1cccc(C#N)c1 chembl_34 5.0 acid-fast +KKNJVIBMTOPDMJ-UHFFFAOYSA-N CCOC(=O)c1nc(C(C)C)sc1-c1ccc(C#N)cc1 chembl_34 6.0 acid-fast +GUFYMTMMMRUMEM-UHFFFAOYSA-N CCOC(=O)c1nc(C2CCCCC2)sc1-c1ccc2c(c1)OCO2 chembl_34 5.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +NSFKUAPTIVPAHO-UHFFFAOYSA-N CCOC(=O)c1nc(C2CCCCC2)sc1-c1ccc2c(c1)NC(=O)CO2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RNEOJUURVSBHGR-UHFFFAOYSA-N CCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc2cnccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NFIRFMALYUWPAS-UHFFFAOYSA-N CCOC(=O)c1nc(C2CCCCC2)sc1-c1cnc2ccccc2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OQCHWRUYHVPPEW-UHFFFAOYSA-N CCOC(=O)c1nc(C2CCCCC2)sc1-c1ccc2nccnc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YWRWYLWPFBGUBJ-UHFFFAOYSA-N CCOC(=O)c1nc(C2CCCCC2)sc1-c1ccccc1C#N chembl_34 5.0 [] [] [] acid-fast +DQOCRLRXQWUOLQ-UHFFFAOYSA-N CCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc(C#N)c1 chembl_34 5.0 acid-fast +GBTSVPXKAKDKQS-UHFFFAOYSA-N CCOC(=O)c1nc(C2CCCCC2)sc1-c1ccc(C#N)cc1 chembl_34 5.0 acid-fast +SDBQYVAVUOCQFZ-UHFFFAOYSA-N CCOC(=O)c1nc(C)sc1-c1ccc2c(c1)OCO2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ICXMLPPCNRFFKV-UHFFFAOYSA-N CCOC(=O)c1nc(C)sc1-c1ccc(C#N)cc1 chembl_34 5.0 acid-fast +FKFVWZDTUIPNNZ-HNNXBMFYSA-N CC(C)c1nc(C(=O)N[C@@H](C)c2ccccc2)c(-c2ccc(C#N)cc2)s1 chembl_34 5.0 acid-fast +FKFVWZDTUIPNNZ-OAHLLOKOSA-N CC(C)c1nc(C(=O)N[C@H](C)c2ccccc2)c(-c2ccc(C#N)cc2)s1 chembl_34 5.0 acid-fast +GCHQHBDYZJREBN-UHFFFAOYSA-N COc1ccc(CCNC(=O)c2nc(C(C)C)sc2-c2ccc(C#N)cc2)cc1OC chembl_34 5.0 acid-fast +DRYGBANSKZSWIE-AWEZNQCLSA-N CC(C)c1nc(C(=O)N[C@@H](C)c2ccccc2)c(-c2ccc3c(c2)OCO3)s1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DRYGBANSKZSWIE-CQSZACIVSA-N CC(C)c1nc(C(=O)N[C@H](C)c2ccccc2)c(-c2ccc3c(c2)OCO3)s1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PEDREYJJPFWWJW-UHFFFAOYSA-N COc1ccc(CCNC(=O)c2nc(C(C)C)sc2-c2ccc3c(c2)OCO3)cc1OC chembl_34 5.0 ['Amarylidaceae alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +BCWDGFBHCAATFE-UHFFFAOYSA-N CC(C)c1nc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)s1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XORZSOWGTNFYIU-UHFFFAOYSA-N CC(C)c1nc(C(=O)NCc2cccnc2)c(-c2ccc3c(c2)OCO3)s1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BNVBCPNTEXOPEH-KRWDZBQOSA-N C[C@H](NC(=O)c1nc(C2CCCCC2)sc1-c1ccc(C#N)cc1)c1ccccc1 chembl_34 5.0 acid-fast +BNVBCPNTEXOPEH-QGZVFWFLSA-N C[C@@H](NC(=O)c1nc(C2CCCCC2)sc1-c1ccc(C#N)cc1)c1ccccc1 chembl_34 5.0 acid-fast +KZSBOXGLEOZYAL-UHFFFAOYSA-N COc1ccc(CCNC(=O)c2nc(C3CCCCC3)sc2-c2ccc(C#N)cc2)cc1OC chembl_34 5.0 acid-fast +NYDCDBYVAKGSOS-UHFFFAOYSA-N CC(C)=CCOc1cc(C(C)C)ccc1C chembl_34 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +STJJKLDIHHFKAT-UHFFFAOYSA-N Cc1ccc(C(C)C)cc1OC(=O)CCN.Cl chembl_34 4.0 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +MZTNFPLEMKISQN-HNCPQSOCSA-N Cc1ccc(C(C)C)cc1OC(=O)[C@@H](C)N.Cl chembl_34 4.0 3.5 3.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +KHISXLDBOJDFCM-UHFFFAOYSA-N Cc1ccc(C(C)C)cc1OC(=O)CN.Cl chembl_34 4.0 4.0 3.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +LAVRUWNFRSOXTH-UHFFFAOYSA-N Cc1ccc(C(C)C)cc1OC(=O)CCC(=O)NCCN.Cl chembl_34 2.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +UAVVEFMJFRSZTH-UHFFFAOYSA-N Cc1ccc(C(C)C)cc1OC(=O)CCC(=O)NCC(=O)O chembl_34 2.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +YBRDREFOFBZDGG-SFQUDFHCSA-N CC(C)=CCC/C(C)=C/COc1cc(C(C)C)ccc1C chembl_34 4.0 ['Bisabolane sesquiterpenoids', 'Menthane monoterpenoids'] ['Sesquiterpenoids', 'Monoterpenoids'] ['Terpenoids'] gram-positive +FHBUITBJKXGEHE-DWXRJYCRSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)C(=O)c6ccccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CPFKUZGYBBUATF-QUGAMOGWSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)C(=O)c6cc(F)ccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GRXZXCOCOWBZAH-WINIVTDRSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)C(=O)c6cc(C)ccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HGKGJMMKPWWGDQ-NSYGIPOTSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)C(=O)c6cccc(F)c65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XBXBLFASQAUKEM-KCEQHGJZSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)/C(=N/O)c6ccccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IMABABNXAFETFR-LHPZEBBXSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)/C(=N/O)c6cc(F)ccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZRJWLFFCHUZJRK-VYVYMEQHSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)/C(=N/O)c6cccc(F)c65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QXBSNNSZCRTRGC-JLJGQEHPSA-N CO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KQRPYNSWEZJQTG-RZMJDLOISA-N CO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccc(F)cc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VTQOHNKLKNUSNS-BEMNCJNSSA-N CO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2ccc(C)cc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SGEIMIPYXXPENI-GAGALPAKSA-N CO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCC[C@@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@@H]43)nn2)c2c(F)cccc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QZGCFIRSKKELGM-GAGALPAKSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)/C(=N/NC(N)=S)c6ccccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CFJXZCSATKMNMB-WKKWFYDSSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)/C(=N/NC(N)=S)c6cc(F)ccc65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +URBMCKNOQNFVJC-IEHYVEIZSA-N COc1c(N2C[C@H]3CCCN(C(=O)Cn4cc(CN5C(=O)/C(=N/NC(N)=S)c6cccc(F)c65)nn4)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZIICPNCCHIUJSX-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)cc1 chembl_34 5.5 6.0 6.0 [] [] [] gram-negative +BZUJXSGNXUOVFC-UHFFFAOYSA-N O=C(Nc1ncc(-c2ccc(F)cc2)o1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] [] gram-positive +XJNOVBSZJKJMIL-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc(Cl)nc1 chembl_34 6.0 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CWZFMXCLCVRMEH-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1cccc(Cl)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +YAXLAXWUNVOMLK-YXNGAHLDSA-N CCO[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@@H]1CO chembl_34 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +GSHRTHLCTXGYPA-RNNXBIGMSA-N CCC[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@@H]1CO chembl_34 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +FGKDTTULSRSXGG-OVCLIPMQSA-N CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(F)cc1)C(=O)/C=C/c1ccc(Cl)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QIKYZGWLMOPNMD-SAPNQHFASA-N Cc1ccc(/C=C/C(=O)N(C)Cc2ccccc2N(CCO)S(=O)(=O)c2ccc(C)cc2)cc1 chembl_34 4.0 [] [] [] gram-positive +LCDVVSUDVLRQJY-VOTSOKGWSA-N COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C/C=C/c2ccc(Cl)cc2)CC(C)C)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PHAABKFAUZLITL-VOTSOKGWSA-N Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C/C=C/c2ccc(Cl)cc2)CC(C)C)cc1 chembl_34 4.0 [] [] [] gram-positive +ZCJUKIBFBKMJIU-GXDHUFHOSA-N Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KKTFDWPOZRISIW-LICLKQGHSA-N CC(C)c1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1 chembl_34 4.0 [] [] [] gram-positive +YTSDYYVQJMEEQR-OVCLIPMQSA-N CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] [] gram-positive +XXQCUNWKLVJNTQ-MDWZMJQESA-N CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QWZVGDDQPZVKQZ-XNTDXEJSSA-N CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(C#N)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1 chembl_34 4.0 gram-positive +IBWRGZLWNRZFQO-JLHYYAGUSA-N CN(Cc1ccccc1N(CCO)S(=O)(=O)c1cccs1)C(=O)/C=C/c1ccc(Cl)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SHMDJLNGCIDPTJ-AATRIKPKSA-N Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MKWPOHPOMBTUQK-SNAWJCMRSA-N CN(C/C=C/c1ccc(Cl)cc1)Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] [] gram-positive +ZXABKPDGKRWTIE-JXMROGBWSA-N CN(C/C=C/c1ccccc1)Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZPEUTRBULNYQPA-SNAWJCMRSA-N CN(C/C=C/c1ccc(Cl)cc1)Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KQAPKNPRRHAXPO-AATRIKPKSA-N Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2cc(Cl)cc(Cl)c2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JZZNRMROXMCMEU-LFIBNONCSA-N Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +CLZXUGCKUOTBNK-OVCLIPMQSA-N CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(F)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DXOQAZGFFBYQIY-SFQUDFHCSA-N CCc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +AAYGQVJLVSBWQO-GXDHUFHOSA-N Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1F chembl_34 5.0 [] [] [] gram-positive +VASYYLZEFFUZOF-DTQAZKPQSA-N CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccccc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1 chembl_34 5.5 [] [] [] gram-positive +LCXGKZQWVIKZKM-LFIBNONCSA-N Cc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C(=O)/C=C/c2ccc(Cl)cc2)cc1 chembl_34 5.5 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LLLQTDSSHZREGW-AATRIKPKSA-N COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ANHZEIYCQJAHSF-ZQPJVFIKSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GPPUQQFTYKWLLX-KBGCGZSCSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34 5.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YMJOZUMIJHXDGH-OUJRKRJJSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CMVBZRVXMCJPLA-YRLIEHOKSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C chembl_34 5.0 ['Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XQPACFGUTCPPGO-UBJNFVBTSA-N CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JOOMGSFOCRDAHL-WPZKFCHQSA-N CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VYKTWQWMSLIRSS-IQIMCDJDSA-N CC1=C\[C@@H](O)C[C@@H](O)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VYKTWQWMSLIRSS-BLRQMTQZSA-N CC1=C\[C@@H](O)C[C@H](O)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DFSJQGCLWZVMOD-IQIMCDJDSA-N CC1=C\[C@@H](O)C[C@@H](F)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 chembl_34, spark 7.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DFSJQGCLWZVMOD-MRNFZBEQSA-N CC1=C\[C@@H](O)C[C@H](F)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZCLCMIALYJYYNU-ZDUSSCGKSA-N C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(-n5cccc5)c4s3)CC2)O1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +IGVDETGJQRTLDW-UHFFFAOYSA-N O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c(-n3cccc3)cc(C(F)(F)F)cc12 chembl_34 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VAAZGTTUHVKJCF-UHFFFAOYSA-N CCCCN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc(-n4cccc4)c3s2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +REPHTYXPBMRZBE-HNNXBMFYSA-N Cc1ccc(C)n1-c1cc(C(F)(F)F)cc2c(=O)nc(N3CCC4(CC3)OC[C@H](C)O4)sc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZOIARXFOXBSZQF-UHFFFAOYSA-N COC(=O)CCn1cc(Cn2ccc3cncnc32)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GTVUNDXHVKUQBC-UHFFFAOYSA-N C=CCn1cc(Cn2ccc3cncnc32)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FMUPYWZXNFPKPH-UHFFFAOYSA-N O=c1oc2ccccc2cc1-n1cc(Cn2ccc3cncnc32)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AXIFDDJNSXEETH-UHFFFAOYSA-N c1ccc(-c2cc(Cn3cc(Cn4ccc5cncnc54)nn3)cc(-c3ccccc3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FIFFTWNEBAXANB-UHFFFAOYSA-N Cc1onc(-c2ccccc2)c1Cn1cc(Cn2ccc3cncnc32)nn1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +PRMIXBAJWVYEKA-UHFFFAOYSA-N Fc1ccc(-c2cc(Cn3cc(Cn4ccc5cncnc54)nn3)on2)cc1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +QUMLPLVGSJYRPF-UHFFFAOYSA-N c1ccc(-c2cc(Cn3cc(Cn4ccc5cncnc54)nn3)on2)cc1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +PAMAOZCLKZJFAI-UHFFFAOYSA-N Clc1ccc(Oc2ccccc2)cc1-n1cc(Cn2ccc3cncnc32)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CHHZEMIEVJYXMF-UHFFFAOYSA-N Oc1ccccc1-n1cc(Cn2ccc3cncnc32)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MNIRMWMJKSBBSW-UHFFFAOYSA-N COc1cccc(-n2cc(Cn3ccc4cncnc43)nn2)c1[N+](=O)[O-] chembl_34 5.0 acid-fast +RNUHTIZZDOPZJQ-UHFFFAOYSA-N Clc1ccc(-n2cc(Cn3ccc4cncnc43)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JVGNLOYELRJTPS-UHFFFAOYSA-N c1ccc(Sc2ccccc2-n2cc(Cn3ccc4cncnc43)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BQJZBMBCCBYQFF-UHFFFAOYSA-N Fc1ccc(Oc2ccc(Cn3cc(Cn4ccc5cncnc54)nn3)cc2)cc1 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +VFVHGUGUNGUCGM-UHFFFAOYSA-N Clc1ccc(Cn2cc(Cn3ccc4cncnc43)nn2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +NBYLLKOXZHHUDR-UHFFFAOYSA-N O=C(Cn1ccnc1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ATYAMWSVXCZUIS-UHFFFAOYSA-N Cc1nccn1CC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FSKOLOAPFPJNEK-UHFFFAOYSA-N Cc1cn(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)cn1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HHPNGUMSQWKDEQ-UHFFFAOYSA-N O=C(Cn1cccn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +BEGHWUKMCHEBGC-UHFFFAOYSA-N Cc1cc(C)n(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XMCBJEOEABCZPN-UHFFFAOYSA-N Nc1ccn(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +YHCLNUABPDGFRF-UHFFFAOYSA-N O=C(Cn1cncn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FZDZYTLKWIVWTK-UHFFFAOYSA-N O=C(Cn1ccnn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +JSJYLBRNDCXGIC-UHFFFAOYSA-N O=C(Cn1nccn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UVXSQWWZOUWKSJ-UHFFFAOYSA-N O=C(Cn1nnc2ccccc21)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PYRSNSKRTHKLPE-UHFFFAOYSA-N O=C(Cn1cnnn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +VWKYCOMMOLNSLU-UHFFFAOYSA-N O=C(Cn1ncnn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RZUUDVDPIJRRDH-UHFFFAOYSA-N Cc1nnnn1CC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YGKQMRXBNXQHEV-UHFFFAOYSA-N Cc1nnn(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HVAVRGPBXMBFRO-UHFFFAOYSA-N Nc1nnn(CC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KXBDXOBHEIFHCA-UHFFFAOYSA-N Nc1nnc(SCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)s1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GJIXHYYXCLPMKZ-UHFFFAOYSA-N O=C(CSc1nc2ccccc2[nH]1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 chembl_34 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FBYVXHQFKXYXLI-UHFFFAOYSA-N COc1ccc2[nH]c(SCC(=O)NC3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4Cl)C3)nc2c1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OVVREYPYSLBAOA-UHFFFAOYSA-N Nc1n[nH]c(SCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OONPTKJZGFMOSG-UHFFFAOYSA-N Cn1nnc(SCC(=O)NC2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KHBSMOAKSXNNBK-GJVLPJBHSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\NC(=S)N(CCCN5CCCCC5)C4=O)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AQGCOQSDWZEMCQ-VNAAUWNKSA-N CCN(CC)CCCN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)NC1=S chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KYVDGYISDKHDKM-QSLAWHRQSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\NC(=S)N(C(C)C)C4=O)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +IWASXWYTZKLJRT-SNINMWPCSA-N CCCN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)NC1=S chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FBCKWGMSPFKFNN-OIQMFWTRSA-N CCN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)NC1=S chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KXUVQRCDZGRSJQ-WMEYIKMASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\NC(=S)N(C)C4=O)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HRWKULLLUKZBGM-QSLAWHRQSA-N CCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NAEVZGKSSHZAIR-GJVLPJBHSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\SC(=S)N(CCCN5CCCCC5)C4=O)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KYPPAVWLQYTVCE-VNAAUWNKSA-N CCN(CC)CCCN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IUZUQRDREPMDKX-SNINMWPCSA-N CCCN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)SC1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DSOGCKKNIVHTKI-OIQMFWTRSA-N CCN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)SC1=S chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +XGAUXXLEDRUWQA-WMEYIKMASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\SC(=S)N(C)C4=O)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DZUVYCGNAQWKNN-ASTMVQESSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\NC(=S)NC4=O)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SYBLBEWWIAAIGQ-ASTMVQESSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\SC(=S)NC4=O)cc3)c(F)c2)C(=O)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +IYVZNOCYWROHBR-FYYVGFMPSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\SC(=S)N(C(C(=O)O)c5ccccc5)C4=O)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AITXTFHGTBFXFK-YXZXWYDRSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\SC(=S)N(C(C)C(=O)O)C4=O)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VFMWFXKHIQNCAK-YKAVCUTLSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\SC(=S)N(CC(=O)O)C4=O)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ANPIFWSGWGIPGU-QSLAWHRQSA-N CCOC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)NC1=S chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DBKIIGFTAABREN-VNAAUWNKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C4\NC(=S)N(CCCN5CCOCC5)C4=O)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NURDWWIRXSLGOB-UHFFFAOYSA-N COc1c(OC)c2c(=O)c3cc(C)n(C(CC4CN(C)C(=N)N4)C(=O)O)c(=O)c3c(=O)c2c2cc3c(=O)c4cc(O)cc(O)c4c(=O)c3c(OC)c12 chembl_34 7.5 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZSWOXASEUWBPJU-UPHRSURJSA-N Oc1cc(C/C=C\Cc2c(Br)c(O)cc(O)c2Br)c(O)cc1Cl chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RKCVASJIJYYACZ-KRXBUXKQSA-N Oc1cc(C/C=C(/Cl)Cc2c(Br)c(O)cc(O)c2Br)c(O)cc1Cl chembl_34 5.0 [] [] ['Polyketides'] gram-positive +GOQMWSMVRCWRKE-UPHRSURJSA-N Oc1cc(C/C=C\Cc2c(Br)c(O)cc(O)c2Br)c(O)cc1Br chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KRPRXVCNQAGZTJ-CFJAUDHOSA-N Oc1cc(O)cc(C/C(Cl)=C\Cc2cc(O)c(-c3c(O)cc(C/C(Cl)=C\Cc4cc(O)c(Cl)cc4O)cc3O)cc2O)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RMXXISWNSRPUDO-UHFFFAOYSA-N [N-]=[N+]=NCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 7.0 7.0 gram-positive +QXRVIBQTXXVBSB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCn4cc(CNc5ccc([N+](=O)[O-])c6nonc56)nn4)CC3)c(F)cc2c1=O chembl_34 4.0 5.0 gram-negative +LVWUFKNZVJVJBQ-UHFFFAOYSA-N CN(C)c1ccc2c(CC(=O)NCc3cn(CCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)cc(=O)oc2c1 chembl_34 5.0 6.0 [] [] [] gram-negative +MKIGPENLEQKNLT-UHFFFAOYSA-N OB1OCc2ccc(C(O)c3ccccc3)cc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CIBFETVOAAGXSK-UHFFFAOYSA-N NCC1OB(O)c2ccccc21 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Shikimates and Phenylpropanoids'] acid-fast +XYTRIURBHFTNCZ-KPFSMLOGSA-N CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=C(Cl)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O chembl_34 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +SYSOAERKVIKVQR-KPFSMLOGSA-N CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=C(Br)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O chembl_34 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +CXWDJDWGVWWJCQ-KPFSMLOGSA-N CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=C(I)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O chembl_34 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +WAKCXLBYRURYIU-BXVKORATSA-N CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=C(SCC)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O chembl_34 4.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +WUTDXHJQDXVWJR-ALKFOXGWSA-N CCCCC1=C(CN)O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](NCC)C[C@@H]2N)[C@H](N)C1 chembl_34 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +WRZQWMHIOYQDIX-YRUZMZLKSA-N CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=C(c3ccccc3)C[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O chembl_34 5.0 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +ZLIKPFXBYGQKQV-FOKLQQMPSA-N COc1ccc2c(c1)Cc1c(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)n[nH]c1-2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +USGHTKRGIYNJAE-SSDVNMTOSA-N COc1ccc2c(c1)Cc1c(C(=O)N/N=C/c3ccc(OC)c(OC)c3)n[nH]c1-2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DYCVMBDVIZTBCI-KEBDBYFISA-N COc1ccc2c(c1)Cc1c(C(=O)N/N=C/c3ccc(O)cc3)n[nH]c1-2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VWIKEEFIYFVTHU-UFFVCSGVSA-N COc1ccc2c(c1)Cc1c(C(=O)N/N=C/c3ccc(O)c(OC)c3)n[nH]c1-2 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +DOWVHCIRNKQYEV-UFFVCSGVSA-N COc1ccc2c(c1)Cc1c(C(=O)N/N=C/c3ccc(Cl)cc3)n[nH]c1-2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PTXVZDVVLOIDIE-LIMNOBDPSA-N COc1ccc2c(c1)Cc1c(C(=O)N/N=C/c3c(F)cc(F)cc3F)n[nH]c1-2 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VQXURFGQIWTSGQ-VXLYETTFSA-N O=C(N/N=C/c1ccc(O)cc1)c1n[nH]c2c1Cc1ccccc1-2 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VCQBUBSIFUXGPX-KEBDBYFISA-N COc1cc(/C=N/NC(=O)c2n[nH]c3c2Cc2ccccc2-3)ccc1O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JMTYEIPOWYIGDY-AUEPDCJTSA-N COc1cc(/C=N/NC(=O)c2n[nH]c3c2Cc2cc(F)ccc2-3)cc(OC)c1OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +STNRLKQODLXYLL-AWQFTUOYSA-N O=C(N/N=C/c1ccc(O)cc1)c1n[nH]c2c1Cc1cc(F)ccc1-2 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +BOEFNDZPCKNIMC-SSDVNMTOSA-N COc1cc(/C=N/NC(=O)c2n[nH]c3c2Cc2ccccc2-3)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CGFFYWSJXZWBJR-KEBDBYFISA-N O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1Cc1ccccc1-2 chembl_34 5.0 [] [] [] gram-positive +OUAGXDSZNMEGQU-KEBDBYFISA-N O=C(N/N=C/c1ccc(Cl)cc1)c1n[nH]c2c1Cc1ccccc1-2 chembl_34 5.0 5.0 [] [] [] gram-positive +FTRMNQXKIZUDIU-ZVBGSRNCSA-N O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1Cc1cc(F)ccc1-2 chembl_34 5.0 [] [] [] gram-positive +FZWUUGFCJOQOMA-ZVBGSRNCSA-N O=C(N/N=C/c1ccc(Cl)cc1)c1n[nH]c2c1Cc1cc(F)ccc1-2 chembl_34 5.0 [] [] [] gram-positive +OQZVDNDKOIFRDA-HCGXMYGOSA-N O=C(N/N=C/c1c(F)cc(F)cc1F)c1n[nH]c2c1Cc1cc(F)ccc1-2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +BPVZRVFUTXOXGB-LSHDLFTRSA-N COc1ccc(/C=N/NC(=O)c2n[nH]c3c2Cc2cc(F)ccc2-3)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UZKGJJLVZBCYPU-ZVBGSRNCSA-N COc1cc(/C=N/NC(=O)c2n[nH]c3c2Cc2cc(F)ccc2-3)ccc1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +QHNVGCCBYAUBIU-GZIVZEMBSA-N O=C(N/N=C/c1c(F)cc(F)cc1F)c1n[nH]c2c1Cc1ccccc1-2 chembl_34 5.0 [] [] [] gram-positive +WYTJBYPESQKOPA-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(CCO)CCC[N+](C)(CCO)CC(=O)NCCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F chembl_34 4.0 gram-positive +AJIYTJSCKPBDIF-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(CCO)CCC[N+](C)(CCO)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +ALINCESXSBWYPO-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(CCO)CCC[N+](C)(CCO)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 6.0 4.5 gram-positive +CEKHDUPLQZRKPX-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)C[N+](C)(CCO)CCC[N+](C)(CCO)CC(=O)NCCCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 4.5 gram-positive +AHUNWBOMCZODHP-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(CCO)CCCCCC[N+](C)(CCO)CC(=O)NCCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F chembl_34 4.0 gram-positive +DMQHETIKVHNHNW-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +QFHMUPVMHXXCMN-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +JUJYGALYTCKGHO-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 4.5 gram-positive +XLJHHHNNCIGHCN-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F chembl_34 4.0 4.0 gram-positive +ABABRGWRNRRHSG-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +ZSAXEPYRQFFDIH-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +IQPMTTASPWHHRB-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 4.0 gram-positive +KKLLDCCPHUXNBF-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F chembl_34 5.0 4.0 gram-positive +BYHIGXWNVYBUCH-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 7.0 5.0 gram-positive +FIBUCQDNLUHPJB-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 5.5 gram-positive +ZXXAHOHXBHLVTO-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCCCCCC.[Br-].[Br-] chembl_34 5.0 4.0 gram-positive +UGFFJUPKFXDPCB-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F chembl_34 6.0 4.0 gram-positive +CETOSZSNCRNTQN-UHFFFAOYSA-N CCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCC.[Br-].[Br-] chembl_34 7.0 6.0 gram-positive +JZDQVVKVQLSBLJ-UHFFFAOYSA-N CCCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +JTXABKBFDKLVRA-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)C[N+](C)(CCO)CCCCCCCCCCCC[N+](C)(CCO)CC(=O)NCCCCCCCCCCCC.[Br-].[Br-] chembl_34 6.0 4.0 gram-positive +HXSZVYICUWXMQS-SCSAIBSYSA-N C[C@H](CS)C(=O)NCB(O)O chembl_34 5.0 [] [] [] gram-negative +FAKRSMQSSFJEIM-RQJHMYQMSA-N C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FYDJFEUAPCQUQY-KOLCDFICSA-N C[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +FYDJFEUAPCQUQY-MWLCHTKSSA-N C[C@H](CS)C(=O)N[C@H](Cc1ccccc1)B(O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +RHFFZKGRUWBIGC-RNCFNFMXSA-N C[C@H](CS)C(=O)N[C@@H](Cc1coc2ccccc12)B(O)O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RHFFZKGRUWBIGC-NOZJJQNGSA-N C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FJTUELRAUXXLBI-UHFFFAOYSA-N O=C(NCCCN1CCN(c2nccc3ccccc23)CC1)c1ccccc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +HXMFOKMPLQPBHW-UHFFFAOYSA-N O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2ccccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +PGWZPIYYJOOWGV-UHFFFAOYSA-N O=c1cc(NCCCN2CCN(c3nccc4ccc(Cl)cc34)CC2)c2ccccc2o1 chembl_34 5.5 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SNJOPDLYIXQGRR-UHFFFAOYSA-N N#Cc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1 chembl_34 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YLKRJZMQGDSHIU-UHFFFAOYSA-N COc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1 chembl_34 6.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FUEFNIKXLZAKGZ-UHFFFAOYSA-N O=c1cc(NCCCN2CCN(c3nc(F)cc4ccccc34)CC2)c2ccccc2o1 chembl_34 5.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AODXAAOVEFUMQT-UHFFFAOYSA-N O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc2o1 chembl_34 5.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ZLUZWZHRMJUNFI-UHFFFAOYSA-N O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(F)ccc2o1 chembl_34 5.5 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +SJCCHHKLFODASY-IBGZPJMESA-N O=c1cc(NC[C@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1 chembl_34 6.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SJCCHHKLFODASY-LJQANCHMSA-N O=c1cc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1 chembl_34 6.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MELNHVXWRBLZRI-UHFFFAOYSA-N O=c1cc(CC(O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1 chembl_34 5.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LYIMJKFUHYOWBM-UHFFFAOYSA-N O=c1cc(NCC(O)CN2CCN(c3nccc4ncccc34)CC2)c2cc(F)ccc2o1 chembl_34 5.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ILSQZDCVJPCWKM-GOSISDBHSA-N O=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1 chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +YRWGIADUYLSRMK-UHFFFAOYSA-N COc1ccc2cc(F)nc(N3CCN(CC(O)CNc4cc(=O)oc5ccc(F)cc45)CC3)c2c1 chembl_34 7.0 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NCLUNRIHYLBNFH-UHFFFAOYSA-N O=c1nc(NCC(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1 chembl_34 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VVEJKTJFDNJXPE-UHFFFAOYSA-N O=c1nc(NCC(O)CN2CCN(c3nc(F)cc4ccc(F)cc34)CC2)c2cc(F)ccc2o1 chembl_34 7.0 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NEUBWAWYTMZOPY-UHFFFAOYSA-N O=C1CNc2nc(CNC34CCC(CCc5c(Cl)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ccc2O1 chembl_34 8.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OYTVSJBMPLZYQI-BCLQGDPASA-N N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)C1CCC(NCc2ncc3c(n2)OCC(=O)N3)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MUUCSRSQPIPOCX-UHFFFAOYSA-N COc1ccc2c3conc3c(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JFZCCFFWQFYPPW-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccc(Br)cc1 chembl_34 5.0 5.0 gram-positive +YBZGFLKKAVXFSH-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccc(C(F)(F)F)cc1 chembl_34 6.0 5.0 gram-positive +RFMMHPAHSXBFPS-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccc(Cl)cc1 chembl_34 6.0 gram-positive +OHMIQVXKILPAJU-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccc(F)cc1 chembl_34 5.0 4.0 gram-positive +MYSRKPANUYKBPX-UHFFFAOYSA-N Cc1ccc(CNc2nc3ccc([N+](=O)[O-])cc3nc2NCCCN(C)C)cc1 chembl_34 5.0 4.0 gram-positive +BWZVALBOVLEZFJ-UHFFFAOYSA-N COc1ccc(CNc2nc3ccc([N+](=O)[O-])cc3nc2NCCCN(C)C)cc1 chembl_34 5.0 gram-positive +PDLZFPQGRVOFGP-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccccc1C(F)(F)F chembl_34 6.0 4.0 gram-positive +HYXKHRVMWQSIAC-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccccc1Br chembl_34 5.0 gram-positive +KXRJPLADGWORPN-UHFFFAOYSA-N Cc1ccccc1CNc1nc2ccc([N+](=O)[O-])cc2nc1NCCCN(C)C chembl_34 5.0 4.0 gram-positive +AMMCXIKPJMXJSS-UHFFFAOYSA-N COc1ccccc1CNc1nc2ccc([N+](=O)[O-])cc2nc1NCCCN(C)C chembl_34 5.0 gram-positive +JBXHQIXVQIQLME-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1cccc(C(F)(F)F)c1 chembl_34 6.0 4.0 gram-positive +VGSNPTZXEHBZKJ-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1cccc(Br)c1 chembl_34 6.0 5.0 gram-positive +FYNMJFVHNPNXGE-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccc(Cl)c(C(F)(F)F)c1 chembl_34 6.0 5.0 gram-positive +ZCXJSLYCNYIWML-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1cc(F)cc(C(F)(F)F)c1 chembl_34 6.0 4.0 gram-positive +QNUISROSFPHTFD-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 6.0 gram-positive +HGJXMTHYMAELLY-UHFFFAOYSA-N CN1CCN(CCCNc2nc3cc([N+](=O)[O-])ccc3nc2NCc2ccc(C(F)(F)F)cc2)CC1 chembl_34 5.0 5.0 gram-positive +YMHQSSJFEVBTMF-UHFFFAOYSA-N CN(C)CCCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccc(C(F)(F)F)cc1 chembl_34 5.0 6.0 gram-negative +YSDRALWHQFUOQI-UHFFFAOYSA-N CN1CCN(c2nc3cc([N+](=O)[O-])ccc3nc2NCc2ccc(C(F)(F)F)cc2)CC1 chembl_34 5.0 gram-positive +PDDLMVIIHQVFIE-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(NCc3ccc(C(F)(F)F)cc3)c(N3CCNCC3)nc2c1 chembl_34 5.0 5.0 gram-positive +NWTZCDRRAOMCIO-UHFFFAOYSA-N CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1ccccc1 chembl_34 5.0 4.0 gram-positive +AUJXLBOHYWTPFV-GZDFGHDKSA-N CS[C@@H]1SC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C chembl_34 7.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Pyrazine and Piperazine alkaloids'] ['Oligopeptides', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +JPWNHFIUVFVMIF-RLWLMLJZSA-N O=C(CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HRNHDAKOTFKBKJ-FETQNDNPSA-N CCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)NC[C@H](NC(=O)CCCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@H]1CCCCN(O)C1=O chembl_34 6.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +UFWNTKIWXGKBMH-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NC(CC(C)C)C(=O)NC(c2ccccc2)c2ccccc2)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZQFGBYSOGOMCOE-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NC(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ccccc2)c2ncccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RQDQNXQHBPLCBD-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)NC(C(=O)NC(c2ccccc2)c2ccccc2)c2ccc(Cl)cc2)c2ncccc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CFUYDLWNRHZSAA-MFKUBSTISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCn3ccnc3)cc2)nc1C chembl_34 5.0 5.0 gram-positive +HEGICEGTTKNHIN-BUVRLJJBSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCSC3)cc2)nc1C chembl_34 5.0 4.5 gram-positive +MUJNIZREYOMFBE-ZVHZXABRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CC(O)C3)cc2)nc1C chembl_34 5.0 gram-positive +RDVMZGPFIHEJNA-BUVRLJJBSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCC3)cc2)nc1C chembl_34 6.0 4.0 gram-positive +FAQXEEQSNJUUEZ-YZSQISJMSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCCC3)cc2)nc1C chembl_34 5.0 4.0 gram-positive +WNFVCVGCHVFGOM-PCLIKHOPSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCC3)cc2)nc1C chembl_34 5.0 gram-positive +SIFISUNSRJWICG-OVVQPSECSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCCC3C)cc2)nc1C chembl_34 5.0 4.0 gram-positive +LUYKTTKUWFKZHY-OVVQPSECSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCC(C)C3)cc2)nc1C chembl_34 5.0 4.0 gram-positive +HFNWVWLOCSBLFD-YZSQISJMSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCN(C)CC3)cc2)nc1C chembl_34 5.0 4.0 gram-positive +OMQPSIOLNSVFIO-PCLIKHOPSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCOCC3)cc2)nc1C chembl_34 4.0 4.0 gram-positive +JAROXRKYYHNJCG-PCLIKHOPSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCSCC3)cc2)nc1C chembl_34 4.0 5.0 gram-negative +NDLAVFPBEXOOCI-OVVQPSECSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCCCCC3)cc2)nc1C chembl_34 5.0 4.0 gram-positive +KGKYGMXARPOVRR-OEAKJJBVSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCC3)cc2)nc1C chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PFGFRSOVDKKHSF-BUVRLJJBSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCCC3)cc2)nc1C chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +XCJIAOGWVZSZIK-OEAKJJBVSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCSC3)cc2)nc1C chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IGBSOPRNTCFUNR-PCLIKHOPSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCCCC3)cc2)nc1C chembl_34 4.0 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +DQULBHRCCQQAMH-BUVRLJJBSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCSCC3)cc2)nc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OHVVMQXAWBUHGL-BUVRLJJBSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCC3)cc2)nc1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +TYEDDMDKAUXODA-MFKUBSTISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCn3ccnc3)cc2)nc1C chembl_34 5.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +XYDOLUDEDQVZGA-OVVQPSECSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCC(C)CC3)cc2)nc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KAXJGTMCJMNRJQ-YZSQISJMSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCN(C)CC3)cc2)nc1C chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZGHBUXNLODOMFZ-PCLIKHOPSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CCC3)cc2)nc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LBZIDGQAIIJREE-OVVQPSECSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CCCCC3)cc2)nc1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BAGHJDRXAMFVPT-TURZUDJPSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CCCCC3C)cc2)nc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FSKMNPVHAZJVGH-TURZUDJPSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CCCC(C)C3)cc2)nc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JIDOIBPEUYPNCE-TURZUDJPSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CCC(C)CC3)cc2)nc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZIOKLHUGMHYNCU-YZSQISJMSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CCOCC3)cc2)nc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JHIYGPYGERSPAJ-OVVQPSECSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCCN3CCC(C)CC3)cc2)nc1C chembl_34 5.0 gram-positive +URQOIIMOEODJLN-ZVHZXABRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCn3ccnc3)cc2)nc1C chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ONKJJBVOFGRSAO-YZSQISJMSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCCCC3C)cc2)nc1C chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +JTHJZOLCLCZGRD-YZSQISJMSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCCC(C)C3)cc2)nc1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XKRNESBFPRTSEK-BUVRLJJBSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCOCC3)cc2)nc1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KWUUJVVSWLHBCH-YZSQISJMSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCCCCC3)cc2)nc1C chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +JKFLGYVRWIUTBI-RDRPBHBLSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCN3CCC4CCCCC4C3)cc2)nc1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IUAYMJGZBVDSGL-HBQJPYPNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 6.0 5.0 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JOHVMFOKJHWMGT-RHTHRHNLSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CC[C@@H]3CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CC[C@@H]5CC[C@H](NC1=O)C(=O)N54)C(=O)N32 chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KXHHJFUDCKOGMO-GXGZGODSSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 4.5 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +QTNXAWMPEYVVFC-RVPMNDKJSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CC[C@H](OCc3ccccc3)[C@@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC1=O)O2 chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ADGKOVULULVZFP-QIKFKLFESA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 6.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YHRPYIGEDIMQHO-KURROIBQSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O chembl_34 6.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DXNAJJQDJJESNQ-YXHNOHEOSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 6.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IRKNVFDMZNCRMR-CMJLIYQASA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AKDSNXTYOLYYQL-BDZHYVSNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]nn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.5 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RISLIBONTPDSOR-ZWJNGGOUSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cn(Cc3cccc4ccccc34)nn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OTCJZEAPGWATRA-LFEWVNORSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MQMOWXLJOJONFI-HBQJPYPNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CAZBHBZZXXJIJY-QIDKUWLDSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IBHJWXJMGCLSHS-OAGOTCINSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)NC1=O)[C@@H](OCc1ccc3ccccc3c1)[C@@H]2O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YJJBOXNNBTWYKU-RJOMKUJPSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJEWRYSKANIFLD-LYEAUECISA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N[C@@H](Cc3ccccc3)C(=O)O)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N[C@@H](Cc3ccccc3)C(=O)O)CN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XXVLCJOREVHFDB-AFCRXGNKSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N[C@@H](CCCCN)C(=O)O)CN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C[C@@H](N[C@@H](CCCCN)C(=O)O)CN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XYVCOBGTHBMEER-KYQCUQEWSA-N NCCC[C@@H]1NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@@H](C23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZQQJCFWLCOVGPD-KQBLHWDGSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CC[C@H](OCc3ccccc3)[C@@H](CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)NC1=O)O2 chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QIDZKPYNFUKZKG-PEWCZRRDSA-N CCCCCCCC[C@H]1CC2C(C1)[C@@H]1SC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc4ccccc4)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2C(=O)N31 chembl_34 5.0 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LXPFJWQPFZRLHX-VRAGSSJCSA-N Cc1nc2c(s1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)c1nc(C)sc1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]2Cc1ccccc1 chembl_34 5.5 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LPJTZIIMNNHFLH-YHVQRNPASA-N NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FEWVKTDGFNSWOP-IMLKQDBHSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GVDZOFUPAUFKDT-CAKFRGIYSA-N Cc1sc2cc1CC1=C(CCC1)c1cc(sc1C)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC2=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IZTPZEDUODFCHY-HGVWGIJZSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C2=CC3=C4CCCC4=C4C=C(SC4(C)C3(C)S2)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CVYHMBHJHVBRPX-CPHRNXFHSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)c2cccc(c2)/N=N\c2ccc(cc2)CNC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CVYHMBHJHVBRPX-YQAHQPALSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)c2cccc(c2)/N=N/c2ccc(cc2)CNC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QLXKUYDHLJOWQG-AWEZNQCLSA-N NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3O[B-]2(O)O)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +KCWKKSGQAPRKCW-UHFFFAOYSA-N Cc1c([N+](=O)[O-])ccc2c(NCCN3CCCCC3)ccnc12 chembl_34 6.0 gram-negative +GPLGAQQQNWMVMM-MYAJQUOBSA-N C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C chembl_34 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-negative +ALJXCYYBNINDAQ-UHFFFAOYSA-N Cl.Cl.Cl.Cl.NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12 chembl_34 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RPMBYDYUVKEZJA-UHFFFAOYSA-N COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LDYMFMPQRAQMJF-XPJOHCMHSA-N CC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCCCNCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YHWIHCWXNODDKJ-UHFFFAOYSA-N Cl.Cl.Cl.NCCCNCCCNC1CCCCCCCCCCCCCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PSHJYTOXZKABGN-UHFFFAOYSA-N Cl.Cl.Cl.NCCCCNCCCCNC1CCCCCCCCCCCCCC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CNADGWUAZGQOHA-CPUMCFACSA-N CC(C)=C/C=C\C(C)=C/CC/C(C)=C/CNCCCNCCCCNCCCN.Cl.Cl.Cl.Cl chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +FNKUOMMDOPHWJB-IPXAKEIBSA-N C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.Cl.Cl.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GDUYMXZJGWEJSZ-JHTQODSZSA-N CCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)OC1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZLZLLLUTODJKJA-LQKZRONDSA-N CCCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)OC1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WFOPIRXUIQRPQI-JWGLGNDASA-N CCCCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)OC1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BIJOBGGPPMTVQR-QBQAKCNGSA-N CC(C)C[C@H](NC(=O)[C@H]1OCN[C@@H](CC(N)=O)[C@@H]1O)[C@@H]1Cc2cccc(O)c2C(=O)O1 chembl_34 6.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CXPJULPBBFNORM-FAUFFIBHSA-N C=C/C=C(\C)CCC1CCC/C=C\C=C(\C)C(OP(=O)(O)O)CCC/C=C\C=C/C=C/C=C/CC(C)C(=C)CC(=O)O1 chembl_34 6.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OORSXPSKXMRCAD-STVYNUBISA-N C=C/C=C(\C)CCC1CCC/C=C\C=C(\C)C(OP(=O)(O)O)CCC/C=C\C=C/C=C/C=C/C(O)C(C)C(=C)CC(=O)O1 chembl_34 6.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +DHXRQSMLIHPTFA-VVROKNIJSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCc3cn(CCCCO[C@@H]4[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](N)[C@H]5O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)nn3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] [] gram-negative +ZJQFYZCNRTZAIM-PMXBASNASA-N CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N2 chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZJQFYZCNRTZAIM-XNGDMYRKSA-N CC[C@H](C)[C@H]1NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(N)=O)CSSC[C@@H](NC(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C(C)C)C(=O)N2 chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RVPLGBUQCDZREP-VQIMIIECSA-N C[C@@](C[C@H]1CC(c2ccc(C#CC3CC3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O chembl_34 7.0 gram-negative +FCHOBKLAYAXQCL-RHSMWYFYSA-N CC#Cc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C2)cc1 chembl_34, spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FNHARUFRDKHNCD-MQKZXWNDSA-N CC(C)(O)[C@H]1C[C@H](C#Cc2ccc(N3C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC3=O)cc2)C1 chembl_34, spark 6.0 gram-negative +ZXMGACHEILAVEA-QFBILLFUSA-N C[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 7.0 gram-negative +GYNKABFXKFEOSM-WMLDXEAASA-N CC#Cc1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC2=O)cc1 chembl_34, spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +RTCBXHMAMFKIFX-WMLDXEAASA-N CCCc1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC2=O)cc1 chembl_34, spark 5.0 [] [] [] gram-negative +FWVQOSCCQXOVGR-SMDDNHRTSA-N C[C@@](C[C@H]1CN(c2ccc(Br)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 [] [] [] gram-negative +ZCIOHAPNHOJSFI-WMLDXEAASA-N C[C@@](C[C@H]1CN(c2ccc(C3CC3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 5.0 [] [] [] gram-negative +ZZXOOBXYXWZTDX-PCLVQLBSSA-N C/C=C/c1ccc(N2C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC2=O)cc1 chembl_34 5.0 [] [] [] gram-negative +FXDFAFGZKQHXBQ-FXAWDEMLSA-N C[C@@](C[C@H]1CN(c2ccc(-c3ccccc3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DDOYNQFIQRQZRM-ZNRXUEPQSA-N C[C@@H](O)Cc1ccc(-c2ccc(N3C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC3=O)cc2)cc1 chembl_34, spark 6.0 [] [] [] gram-negative +MXVRFXSOBVJBMX-HNAYVOBHSA-N C[C@@](C[C@H]1CN(c2ccc(-c3ccccc3)cn2)C(=O)O1)(C(=O)NO)S(C)(=O)=O chembl_34, spark 6.0 [] [] ['Alkaloids'] gram-negative +WNFNXHZRQVQPET-BXUZGUMPSA-N C[C@@](C[C@H]1CC(c2ccc(Br)cc2)=NO1)(C(=O)NO)S(C)(=O)=O chembl_34 4.5 [] [] [] gram-negative +OOWYDDJPFMNDQG-RHSMWYFYSA-N CCCc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C2)cc1 chembl_34, spark 5.0 [] [] [] gram-negative +BWZIXURSISHNIJ-XUOJHOASSA-N C/C=C/c1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C2)cc1 chembl_34 6.0 [] [] [] gram-negative +NJPAFNPDCJYCRN-KVXQPGGYSA-N C=CCN1CCN(CCOC(=O)[C@@H]2CCC[C@H]2[C@@H]2C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O2)CC1 chembl_34 5.0 fungi +NAOBKZYINBXDDA-GDTUXRFNSA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN2CCN(CC3CC3)CC2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 4.0 fungi +SJDKIPUEAOCIBX-GULKPMDASA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN2CCN(CC3CCCCC3)CC2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 5.0 fungi +PBFBBGYMPBCPIV-OWYWBYQISA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN2CCN(CCC3OCCO3)CC2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 5.0 fungi +WWXFNGSLDXZOQT-SNFQKHKWSA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN2CCCCC2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 4.0 fungi +GEHVPZCQWIHEBC-TZDNWDBHSA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN2CCN(C)CC2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 4.0 fungi +PQLYUKOCGMLXAG-PTTYOPNWSA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN2CCCC2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 4.0 fungi +IDLFBSJQXJLDHB-XJIYNLQRSA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCn2ccnc2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 5.0 fungi +OJCKRNPLOZHAOU-UGKRXNSESA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 4.0 fungi +MVOOVXKEWPAYPO-AMWKHJCHSA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN2CCOCC2)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 4.0 fungi +PCLSPEQRBKLPMJ-WGXBSESZSA-N C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN(C)C)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1 chembl_34 4.0 fungi +YJLAGJCUAKQXHQ-UHFFFAOYSA-N CC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2ccc(C(F)(F)F)cc32)n1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MFCVZESJSIMVOC-UHFFFAOYSA-N CC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2ccc(Cl)cc32)n1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +URROWWKYPINOPS-UHFFFAOYSA-N CC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2ccc(OC(F)(F)F)cc32)n1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZEHWJBDNEOMKRH-UHFFFAOYSA-N CC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2ccc(Br)cc32)n1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NIIRFARKSSJRKF-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCCC3NCCCCc1ccccc1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TYZUNLLOAXHRAO-UHFFFAOYSA-N CC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2c(Br)cccc32)n1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ACBLBNVWICCWEQ-UHFFFAOYSA-N COc1cccc2c3c([nH]c12)C(NCCCNc1ccnc(NCC(C)C)n1)CCC3 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSAXKBRTHFKUSB-UHFFFAOYSA-N CC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2ccccc32)n1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QZKCXZXKILSKBR-UHFFFAOYSA-N COc1ccc2[nH]c3c(c2c1)CCCC3NCCCNc1ccnc(NCC(C)C)n1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PEBVOSKHGCGFCL-UHFFFAOYSA-N COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3NCCCNc1ccnc(NCC(C)C)n1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NLHIMYBZHZIEHG-UHFFFAOYSA-N CC(C)CNc1nccc(NCCCNC2CCCc3c2[nH]c2ccc(F)cc32)n1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SFKSLBAJJOZBKM-UHFFFAOYSA-N CC(C)CNc1nccc(NCCCCNC2CCCc3c2[nH]c2ccc(OC(F)(F)F)cc32)n1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CNJIESSOYXZJPS-UHFFFAOYSA-N CC(C)CNc1nccc(NCCNC2CCCc3c2[nH]c2ccc(OC(F)(F)F)cc32)n1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XKFFSDRHCNGBGC-UHFFFAOYSA-N CC(C)CNc1nccc(NCCCCNC2CCCc3c2[nH]c2ccc(Br)cc32)n1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KRJZEFVBLDOBEW-UHFFFAOYSA-N CC(C)CNc1nccc(NCCNC2CCCc3c2[nH]c2ccc(Br)cc32)n1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YZBLQJFNLDXQSX-UHFFFAOYSA-N CC(C)CNc1nccc(NC2CCCc3c2[nH]c2ccc(OC(F)(F)F)cc32)n1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QFDFWFMCDCUQNX-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCCC3NCc1ccccc1 chembl_34, spark 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NVKJJLOASZCIGJ-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCCC3NCCc1ccccc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JBQKIVWTSXGHTK-UHFFFAOYSA-N Cc1ccc2[nH]c3c(c2c1)CCCC3NCCCc1ccccc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NWRWQIOAVQJBHE-YRNVUSSQSA-N O=C(c1ccc(Br)cc1)c1oc2ccc(Br)cc2c1/C=C/c1c[nH]c2ccccc12 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OHBVOWOBWZISLF-QGOAFFKASA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2oc3c4c(ccc3c2C(=O)c2ccc(Br)cc2)OCC=C4)cc1OC chembl_34 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KLQNVBVGAHWMAP-XSFVSMFZSA-N CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2oc3c4c(ccc3c2C(=O)c2ccc(Br)cc2)OCC=C4)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VIDRMSLWKIKVJV-CPNJWEJPSA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2oc3c4c(ccc3c2C(=O)c2ccc(Br)cc2)OCC=C4)cc1 chembl_34 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SNUIRFLZLMGGLO-UHFFFAOYSA-N Cc1c(C(=O)NN)oc2ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VVNHDLQONKCJSP-UHFFFAOYSA-N O=C1Nc2ccccc2/C1=N/NC(=O)c1cc2ccccc2o1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RIGBZZUSVPWVFX-UHFFFAOYSA-N O=C1Nc2c(cccc2[N+](=O)[O-])/C1=N/NC(=O)c1cc2ccccc2o1 chembl_34 5.0 gram-negative +ITKVNXNRJGCYBG-UHFFFAOYSA-N O=C1Nc2c(O)cccc2/C1=N/NC(=O)c1cc2ccccc2o1 chembl_34 5.0 [] [] [] gram-negative +GUDWIIDOOLBBAG-UHFFFAOYSA-N Oc1nc(-c2cc3ccccc3o2)cc(-c2cccs2)n1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KZEGYDZHPLWNHH-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3cc4ccccc4o3)nc(O)n2)s1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PKPWFPOOSXINBD-UHFFFAOYSA-N Oc1nc(-c2cc3cc(Br)ccc3o2)cc(-c2cccs2)n1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MEWYAOFAKPKSBU-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3cc4cc(Br)ccc4o3)nc(O)n2)s1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IGXQFEMHKKSCBB-UHFFFAOYSA-N Sc1nc(-c2cc3ccccc3o2)cc(-c2cccs2)n1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PKPPQFSODIPROZ-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3cc4ccccc4o3)nc(S)n2)s1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZXVRSEFZAOMPHQ-UHFFFAOYSA-N Sc1nc(-c2cc3cc(Br)ccc3o2)cc(-c2cccs2)n1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MPHASDYTCHQYQR-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3cc4cc(Br)ccc4o3)nc(S)n2)s1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ARXSIIHKTLCYSX-UHFFFAOYSA-N Nc1nc(-c2cc3ccccc3o2)cc(-c2cccs2)n1 chembl_34 5.0 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HNHZIQFDHBUTJR-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3cc4ccccc4o3)nc(N)n2)s1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BQTBRLMCPNMCSY-UHFFFAOYSA-N Nc1nc(-c2cc3cc(Br)ccc3o2)cc(-c2cccs2)n1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KVBMJGYARHFLNW-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3cc4cc(Br)ccc4o3)nc(N)n2)s1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FMIFEJUFAAFOOF-UHFFFAOYSA-N Cc1ccc2occ(-c3cc4ccccc4oc3=O)c2c1 chembl_34 6.5 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PFODBCSABODBJK-UHFFFAOYSA-N Cc1ccc2c(-c3cc4ccccc4oc3=O)coc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LCEHDZQTEDRTDQ-UHFFFAOYSA-N COc1ccc2occ(-c3cc4ccccc4oc3=O)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +UOANXKVABSNUJG-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1coc2ccc3ccccc3c12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ZEQWBHQPCFFZOW-UHFFFAOYSA-N O=c1oc2ccccc2cc1-c1coc2c1ccc1ccccc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +PAMLBHWONLBJCF-UHFFFAOYSA-N Cc1ccc2occ(-c3cc4cc(Br)ccc4oc3=O)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ICJJQBYTVVLDND-UHFFFAOYSA-N Cc1ccc2c(-c3cc4cc(Br)ccc4oc3=O)coc2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LDYYANOFQLBHGW-UHFFFAOYSA-N COc1ccc2occ(-c3cc4cc(Br)ccc4oc3=O)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +SNZNJHQUUCHBFH-UHFFFAOYSA-N O=c1oc2ccc(Br)cc2cc1-c1coc2ccc3ccccc3c12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +XJINTSQRDITZQS-UHFFFAOYSA-N O=c1oc2ccc(Br)cc2cc1-c1coc2c1ccc1ccccc12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +VZTJATUXRNBUBD-UHFFFAOYSA-M COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1.[Na+] chembl_34 5.0 fungi +GZCPWNJAIFEGOZ-UHFFFAOYSA-M CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(C)cc(OC)n1.[Na+] chembl_34 5.0 fungi +FHZFZWBOTJOEFJ-UHFFFAOYSA-M COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1.[Na+] chembl_34 4.5 fungi +GTHCPFBUAFWMJD-UHFFFAOYSA-M CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(I)cc(OC)n1.[Na+] chembl_34 4.5 fungi +QIIYVXAJFZIPDQ-UHFFFAOYSA-M COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+] chembl_34 5.0 fungi +XYDDHXVUMUFXLI-UHFFFAOYSA-M CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1.[Na+] chembl_34 6.0 fungi +UWVKRNOCDUPIDM-UHFFFAOYSA-N CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ICQYJKHMPFUHGK-UHFFFAOYSA-M COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1.[Na+] chembl_34 5.0 fungi +KLVFPIKKULCJEK-UHFFFAOYSA-M COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1.[Na+] chembl_34 5.0 fungi +CFTBPNOTXHAZRI-UHFFFAOYSA-M CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(Cl)cc(OC)n1.[Na+] chembl_34 4.0 fungi +DXVIHJLFKRGEGM-UHFFFAOYSA-M COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+] chembl_34 5.0 fungi +ADWMJCCVSQFQAV-UHFFFAOYSA-M COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2[N+](=O)[O-])n1.[Na+] chembl_34 4.0 fungi +YPRNYUOFAQVRTG-UHFFFAOYSA-M COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+] chembl_34 5.0 fungi +YSXGGAQBTVRHSF-UHFFFAOYSA-M COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1.[Na+] chembl_34 5.0 fungi +VRNNTCADWBLQMH-UHFFFAOYSA-M COc1cc(C)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1.[Na+] chembl_34 4.0 fungi +XCBHOEQQLZZUNI-UHFFFAOYSA-M Cc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2[N+](=O)[O-])n1.[Na+] chembl_34 4.0 fungi +WYLBKPYSGIUOPD-UHFFFAOYSA-N CCOC(=O)c1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LSGSXWVNKUZEBT-UHFFFAOYSA-M CCOc1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1.[Na+] chembl_34 6.0 fungi +UBUODDFHCHLKJK-UHFFFAOYSA-N O=C1C(=O)N(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c2ccccc21 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QTBZXKNMDCDNGI-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)C(=O)N2CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RCJZCPUZIBYHQA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)C(=O)c5ccccc54)C(C)C3)c(F)c21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KSILTVBXQBGZLG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)C(=O)c5cc(C)ccc54)C(C)C3)c(F)c21 chembl_34 7.0 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IMZWWCASUDSXMN-GYHSTGKTSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)CC4C)c4ccc(Cl)cc43)nc2N)cc(OC)c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MTYUKHFGKHPDAJ-SWYSEXKRSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)c5cc(F)ccc54)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RREANTFLPGEWEN-MBLPBCRHSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(F)cc43)nc2N)cc(OC)c1OC chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VBDSJLHZQMUOLC-GYHSTGKTSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)CC4C)c4ccc(F)cc43)nc2N)cc(OC)c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HNCVQCWOJVUVOG-VKWCIQKDSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(C)cc43)nc2N)cc(OC)c1OC chembl_34 10.0 6.0 [] [] ['Alkaloids'] gram-negative +SCGPUGKCHNWXQR-QQUIVGOHSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)c5cc(C)ccc54)C(C)C3)c(F)c21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NHCUXJRKHNNCLI-UAAFHFPPSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)CC4C)c4ccc(C)cc43)nc2N)cc(OC)c1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DFWMDDPHLBLTCU-QCWLDUFUSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCN4C(=O)/C(=N/O)c5ccccc54)CC3)c(F)cc2c1=O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +XLDMPWYSUIAIIJ-GKPLWNPISA-N Cc1ccc2c(c1)/C(=N\O)C(=O)N2CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +KKGYQINGFYADJG-WGPBWIAQSA-N NC(=O)N/N=C1/C(=O)N(CCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c2ccccc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IFDYWBHWCKVYJJ-MHTZHOPKSA-N Cc1ccc2c(c1)/C(=N\NC(N)=O)C(=O)N2CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +CINVQOVJDODKAJ-WGPBWIAQSA-N NC(=S)N/N=C1/C(=O)N(CCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c2ccccc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AQCQUUPJIVTOSV-MHTZHOPKSA-N Cc1ccc2c(c1)/C(=N\NC(N)=S)C(=O)N2CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SRTGAEVIRCZYCB-YQCHCMBFSA-N CO/N=C1/C(=O)N(CCCN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2C)c2ccc(F)cc21 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BDSMMOKQXQCCAM-UZTOHYMASA-N COc1c(N2C[C@@H]3CCCN(Cc4cn(CCN5C(=O)C(=O)c6ccccc65)nn4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GCLMZCGSFMFJDD-XRHLQHRESA-N COc1c(N2C[C@@H]3CCCN(Cc4cn(CCN5C(=O)C(=O)c6cc(Br)ccc65)nn4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OXHPZUSBEHGSLL-NQCOMGQDSA-N COc1c(N2C[C@@H]3CCCN(Cc4cn(CCN5C(=O)/C(=N/O)c6ccccc65)nn4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WAFPKDPKGWPIPA-ZNNXHJQQSA-N COc1c(N2C[C@@H]3CCCN(Cc4cn(CCN5C(=O)/C(=N/O)c6cc(Br)ccc65)nn4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MXUATUOSLGZWAX-ZNXFKWFCSA-N CO/N=C1/C(=O)N(CCn2cc(CN3CCC[C@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@H]43)nn2)c2ccccc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +TYBGDZIDOILCQE-HQUQTVOMSA-N CO/N=C1/C(=O)N(CCn2cc(CN3CCC[C@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@H]43)nn2)c2ccc(Br)cc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VZMFDMPDVYWMDF-XNZFHUJESA-N CCO/N=C1/C(=O)N(CCn2cc(CN3CCC[C@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@H]43)nn2)c2ccccc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ORHPPXJWURLICZ-VYTBIFBLSA-N CCO/N=C1/C(=O)N(CCn2cc(CN3CCC[C@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@H]43)nn2)c2ccc(Br)cc21 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KNXDFWZHIFGOKM-VYSXPABWSA-N COc1c(N2C[C@@H]3CCCN(Cc4cn(CCN5C(=O)/C(=N/NC(N)=O)c6ccccc65)nn4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RMVBTZPYUCGCJX-MGQNQKJCSA-N COc1c(N2C[C@@H]3CCCN(Cc4cn(CCN5C(=O)/C(=N/NC(N)=O)c6cc(Br)ccc65)nn4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RJMRJHLGLVGTDH-BNHKWJGXSA-N COc1c(N2CCN(CN3C(=O)/C(=N\c4ccc(S(=O)(=O)Nc5nc(C)cc(C)n5)cc4)c4cc(F)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FMJGFZVDPOHHDV-UHFFFAOYSA-N O=C(NCc1ccccc1)c1nc([N+](=O)[O-])c[nH]1 chembl_34 5.0 gram-positive +UHUQYVXJYCYCMS-UHFFFAOYSA-N Cc1ccc(CNC(=O)c2nc([N+](=O)[O-])c[nH]2)cc1 chembl_34 4.5 gram-positive +DIJDMPHMIHDNNZ-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccccc1 chembl_34 5.0 acid-fast +YTJBEFHIUNRVAA-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(OC(F)(F)F)cc1 chembl_34 6.0 acid-fast +FKTYMNWNBMHQSR-UHFFFAOYSA-N Cc1ccc(Cn2ccn3cc([N+](=O)[O-])nc3c2=O)cc1 chembl_34 6.0 acid-fast +NBFYZKFNSBBCIM-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(F)cc1 chembl_34 6.0 acid-fast +QQPOTHPDJBKMBI-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cccc(OC(F)(F)F)c1 chembl_34 6.5 acid-fast +VSAPQDHUXVOOGL-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccccc1OC(F)(F)F chembl_34 5.0 acid-fast +MFVQATDBMAIKLA-UHFFFAOYSA-N CC(c1ccc(F)cc1)n1ccn2cc([N+](=O)[O-])nc2c1=O chembl_34 5.0 acid-fast +RNWJFYKENHDVOH-UHFFFAOYSA-N Cc1c(C)n2cc([N+](=O)[O-])nc2c(=O)n1Cc1ccc(OC(F)(F)F)cc1 chembl_34 5.5 acid-fast +UNIOSRKXYXAKPC-UHFFFAOYSA-N Cc1ccc(Cn2c(C)c(C)n3cc([N+](=O)[O-])nc3c2=O)cc1 chembl_34 5.0 acid-fast +XWFFZZJODCGRQW-UHFFFAOYSA-N Cc1c(C)n2cc([N+](=O)[O-])nc2c(=O)n1Cc1cccc(OC(F)(F)F)c1 chembl_34 5.0 acid-fast +YMCJMMJMVULZTO-VRPDCVNOSA-N NC[C@H]1O[C@H](OC2C[C@H](CO)NCC[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +YMCJMMJMVULZTO-LNWLYZFLSA-N NC[C@H]1O[C@H](O[C@H]2C[C@H](CO)NCC[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QCVVMGGMNAGMLR-UHFFFAOYSA-N COC(=O)C1CCCCN(c2ccccn2)C1C(=O)OC chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZCNGNYUXKKCFHU-UHFFFAOYSA-N COC(=O)C1CCCCN(c2ccc(Cl)cc2)C1C(=O)OC chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WQIFRGNDJXGCFI-YTXTXJHMSA-N CCC/C=C/C=C/CCc1cccc(O)c1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +ONAACYBLFDMUOW-VOTSOKGWSA-N C#CCCC/C=C/CCCCc1cccc(O)c1 chembl_34 5.0 [] [] [] gram-positive +ACGPFWZDANXQSU-SNAWJCMRSA-N CCC/C=C/CCCCc1cccc(O)c1 chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +KXMSGRJOTFHUTA-SWOZMIEOSA-N C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@H]3C(=O)/C(=C\NCCO)C(=O)[C@]1(C)[C@H]23 chembl_34 5.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Polyketides'] fungi +AHKLFVACLXCZDW-SYSVLBGHSA-N C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@H]3C(O)=C(C=O)C(=O)[C@]1(C)[C@H]23 chembl_34 6.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Polyketides'] fungi +SYFWGVUHVSHFFH-CCEZHUSRSA-N C#CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34 7.0 [] [] [] gram-positive +CNFDQHCRTFHCMR-NTCAYCPXSA-N C#CCOc1cccc(-n2c(/C=C/c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 chembl_34 4.0 [] [] [] gram-positive +PYZDVUMAGMZSBH-CCEZHUSRSA-N C#Cc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34 6.0 [] [] [] gram-positive +DXOVZIWRMHEQHV-NTEUORMPSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(O)cc2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DMQCKSJVGQRONH-CCEZHUSRSA-N C=CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34 7.0 gram-positive +JZLQOPQKUDIUHM-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C#N)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UVCQEEKSTIDCGH-CCEZHUSRSA-N C#CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3c(C)cccc3c2=O)c1 chembl_34 6.0 [] [] [] gram-positive +OSYJCSKGHGIMTQ-OUKQBFOZSA-N Cc1cccc2c(=O)n(-c3cccc(O)c3)c(/C=C/c3ccc(C#N)cc3)nc12 chembl_34 6.0 gram-positive +JAZJKNVVCKGXCU-NTCAYCPXSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)NC3CC3)c2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BUNVTEMYLJHIEJ-OUKQBFOZSA-N Cc1cccc2c(=O)n(-c3cccc(C(=O)O)c3)c(/C=C/c3ccc(C#N)cc3)nc12 chembl_34 6.0 gram-positive +YGIYYEOGPAMXQF-CCEZHUSRSA-N CC(C)NC(=O)c1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34 7.0 gram-positive +OKUGWKKGSOUFEV-VAWYXSNFSA-N N#Cc1ccc(/C=C/c2nc3cccc(Cl)c3c(=O)n2-c2cccc(C(=O)O)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZBTPZODECBPYDL-CCEZHUSRSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)N3CCCC3)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AHCPYFSTTDHBHR-FOCLMDBBSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)N3CCCCC3)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +VPZWKNHZXOAEBB-OUKQBFOZSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)N3CCOCC3)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RRBAGBUHOAGHGB-GIDUJCDVSA-N CCCCNC(=O)Oc1ccc(-n2c(/C=C/c3ccc(Cl)cc3)nc3cc(Cl)ccc3c2=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LREAAVIOWZIMEQ-UHFFFAOYSA-N O=c1c2ccc(F)cc2ncn1CC(O)Cn1cncn1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JNLUQJUXDDZYRP-UHFFFAOYSA-N Cc1ccccc1NC(=O)Nn1c(-c2ccccc2)nc2ccccc2c1=O chembl_34 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UIKUNAAXTIABEM-UHFFFAOYSA-N Nc1nc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)nnc1-c1cccc(Cl)c1Cl chembl_34 5.0 gram-negative +MFYHMEGSAOURSL-UHFFFAOYSA-N O=c1c2c(Br)cc(Br)cc2nc(-c2ccccc2)n1-c1nc2cc(Cl)ccc2s1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PETMTBNLAJDZTQ-UHFFFAOYSA-N O=c1c2c(Br)cc(Br)cc2nc(-c2ccccc2)n1-c1nc2ccc(Br)cc2s1 chembl_34 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PXTVOZGGBZETSG-UHFFFAOYSA-N Cc1ccc2c(c1)c(=O)n(-c1ccccc1)c1nnc(-c3ccccc3)n21 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DBFSRRXCECWWBT-UHFFFAOYSA-N Cc1ccc2c(c1)c(=O)n(-c1ccccc1)c1n[nH]c(=S)n21 chembl_34 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ARJQDCOWQUPBGI-QFIPXVFZSA-N NCCC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +BUVJDMUYVLUMNU-NRFANRHFSA-N NCCC[C@H](N)CNC(=O)CC(Cc1ccccc1)Cc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +HHJKVSVFEDKDIO-QHCPKHFHSA-N NCCC[C@H](N)CNC(=O)CC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ARJQDCOWQUPBGI-JOCHJYFZSA-N NCCC[C@@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +SYVAKYSERATCRD-QFIPXVFZSA-N NCC[C@H](N)CCNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +CTARBALYWGIJDX-QFIPXVFZSA-N NC[C@@H](N)CCCNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RGIFIWKTOFDMKE-FQEVSTJZSA-N NC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +HATDKQBVIWWWEE-NRFANRHFSA-N NCC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LZVBHROLJLADFI-QHCPKHFHSA-N NCCC[C@H](N)CNCC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PNGQZFVKUXXCOD-QHCPKHFHSA-N NCC[C@H](N)CCNCC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VFXLBZFCBPIIJS-QHCPKHFHSA-N NC[C@@H](N)CCCNCC(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +INSSIXUHBMLUEI-QHCPKHFHSA-N CNCCC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +TXGRFEWPBRZEBF-DEOSSOPVSA-N CN(C)CCC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +QCGRLDFYTIYARJ-QFIPXVFZSA-N NNCCC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LSRXXBFDNIWIOD-DEOSSOPVSA-N CN(C)[C@@H](CCCN)CNC(=O)C(CCc1ccccc1)CCc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SVLZNRQYEUBPDU-UHFFFAOYSA-N CC(C)(C)NC(=O)c1c(-c2ccccc2)nc(SCc2cc(=O)oc3ccc4ccccc4c23)[nH]c1=O chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AVWRWZZSEIFYMT-LSHDLFTRSA-N C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cc2ccccc2oc1=O chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FSOAZMGZMXDGQX-UHFFFAOYSA-N CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(C(=O)Nc2cccnc2)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JCTRAYIUGCXVJI-UHFFFAOYSA-N CCNC(=O)Nc1cc(-n2cccn2)c(C(=O)Nc2cccnc2)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MHDUFODFABPRAE-UHFFFAOYSA-N CCNC(=O)Nc1cc(-n2cc(Br)cn2)c(C(=O)Nc2cccnc2)cn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RESOFBUAPMFEDQ-UHFFFAOYSA-N CCNC(=O)Nc1cc(-n2nccn2)c(C(=O)Nc2cccnc2)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VBIBYFOASQLXQR-UHFFFAOYSA-N CCNC(=O)Nc1cc(N2CCCC2)c(C(=O)Nc2cccnc2)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QPCBMJUPEWWHGC-TWZJLLKVSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1 chembl_34 4.0 fungi +ZFDBMPCNLPJRRD-TWZJLLKVSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Br)cc1 chembl_34 4.0 fungi +ULTXGPWXJLWHCC-TWZJLLKVSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1Cl chembl_34 4.0 fungi +RAYYZCUOWMRRFF-TWZJLLKVSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Cl)cc1 chembl_34 5.0 fungi +KPJWBERATWXYPI-RAKSCHNQSA-N Cc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]c4ccccc34)N[C@]23C(=O)Nc2ccccc23)cc1 chembl_34 4.0 fungi +TWFDQRHXXSXKTG-RAKSCHNQSA-N COc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]c4ccccc34)N[C@]23C(=O)Nc2ccccc23)cc1 chembl_34 5.0 fungi +WKJRHDFLZCFPOW-TWZJLLKVSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1cccc([N+](=O)[O-])c1 chembl_34 5.0 fungi +DDQZJEZQSNQSQJ-TWZJLLKVSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1 chembl_34 5.0 fungi +GJTNSXNHWVTQMU-TWZJLLKVSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Br)cc1 chembl_34 5.0 fungi +YMFOGZAVQZORMA-TWZJLLKVSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1Cl chembl_34 5.0 fungi +JCUPNLAFFONMHM-TWZJLLKVSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Cl)cc1 chembl_34 5.0 fungi +BUYLRVYUUWBOSU-RAKSCHNQSA-N Cc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]c4ccccc34)N[C@]23C(=O)Nc2ccc(OC(F)(F)F)cc23)cc1 chembl_34 4.0 fungi +LUHBRAQWVGMYMI-RAKSCHNQSA-N COc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]c4ccccc34)N[C@]23C(=O)Nc2ccc(OC(F)(F)F)cc23)cc1 chembl_34 5.0 fungi +LEXCSRDGDUVRPW-TWZJLLKVSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1cccc([N+](=O)[O-])c1 chembl_34 5.0 fungi +CVOOFOWXDKPQDL-HDAAZOAOSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1 chembl_34 5.0 fungi +VUFPIMSWMBFICU-HDAAZOAOSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Br)cc1 chembl_34 5.0 fungi +PGNOFLBFSMQMHO-HDAAZOAOSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1Cl chembl_34 5.0 fungi +FVMLHRXIGIRPHE-HDAAZOAOSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Cl)cc1 chembl_34 5.0 fungi +YMUNZYFPINSJMQ-DYQZNNLLSA-N Cc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]cn3)N[C@]23C(=O)Nc2ccccc23)cc1 chembl_34 4.0 fungi +HQKLMPVJHJOWTP-DYQZNNLLSA-N COc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]cn3)N[C@]23C(=O)Nc2ccccc23)cc1 chembl_34 4.0 fungi +MCHLQUUIHOIZHR-HDAAZOAOSA-N O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1cccc([N+](=O)[O-])c1 chembl_34 5.0 fungi +XTSXLKILHYHOFI-HDAAZOAOSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1 chembl_34 4.0 fungi +RSCKDVTWJXUJDX-HDAAZOAOSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Br)cc1 chembl_34 5.0 fungi +UKAQIGGHAYIDQJ-HDAAZOAOSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1Cl chembl_34 5.0 fungi +PMUGNHQDVAPPNA-HDAAZOAOSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Cl)cc1 chembl_34 5.0 fungi +BDPAWKZTFFSRBX-DYQZNNLLSA-N Cc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]cn3)N[C@]23C(=O)Nc2ccc(OC(F)(F)F)cc23)cc1 chembl_34 5.0 fungi +BUOMIWZUAXMLME-DYQZNNLLSA-N COc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]cn3)N[C@]23C(=O)Nc2ccc(OC(F)(F)F)cc23)cc1 chembl_34 4.0 fungi +SYRVXHFQSOMEDO-HDAAZOAOSA-N O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]cn1)[C@@H]([N+](=O)[O-])[C@@H]2c1cccc([N+](=O)[O-])c1 chembl_34 4.0 fungi +HWOQOVFUORCWOW-OZMGXUMRSA-N CO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2ccc(C)cc21 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +BUJJKSLOSHURPS-UHFFFAOYSA-N O=C1C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2ccccc21 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VDQQWEOZEPZDSW-UHFFFAOYSA-N O=C1C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2ccc(F)cc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JVWKTWCXEOGFRS-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ALWFXQKPLWHXBJ-UHFFFAOYSA-N O=C1C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2c(F)cccc21 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DQFXKHVGXHYGGZ-CDSHQWRTSA-N CO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2ccccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JPCMMMIBHRCCNJ-AWQADKOQSA-N CO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2ccc(F)cc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QYLWDPQZUQVRCS-ROMHNNFLSA-N CO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2c(F)cccc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GZDJRICHLJWCGA-OZMGXUMRSA-N CCO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2ccccc21 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RTGCYBNEQMNFOY-ZONNCAFXSA-N CCO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2ccc(F)cc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +DZTPDTDUPWAEFR-FMIFUCRQSA-N CCO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2ccc(C)cc21 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XDRCGFLZKWKFLX-FDEZRRJOSA-N CCO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)nn2)c2c(F)cccc21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AAAPWLPIEAWLDB-UHFFFAOYSA-N CC(C)(C)c1nn(-c2cc(Cl)cc(Cl)c2OCc2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)c(=O)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XFLCOSYACJEXCA-UHFFFAOYSA-N O=C1c2ccccc2C(=O)N1Cc1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MEHOMBQIDCCUPA-UHFFFAOYSA-N ClC1=C(Cn2cc(-c3cc4ccccc4c4ccccc34)nn2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FRENDSVEHXGFGH-UHFFFAOYSA-N ClC1=C(Cn2cc(-c3ccsc3)nn2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CGDPFIMVRVCKEC-UHFFFAOYSA-N ClC1=C(Cn2cc(C3CC3)nn2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RYJKNVTXJRTCJE-UHFFFAOYSA-N CCCCCc1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RMSYUIIXCJZCMU-UHFFFAOYSA-N FC(F)(F)c1ccccc1-c1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YVJRCJSOVBHUQI-UHFFFAOYSA-N FC(F)(F)c1cc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HQFXEEYNICZZMX-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 acid-fast +ILTLZHSAGCEZKF-UHFFFAOYSA-N FC(F)(F)Oc1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MFMJCRNHKJNLLN-UHFFFAOYSA-N ClC1=C(Cn2cc(-c3ccc(Cl)c(Cl)c3)nn2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IYUJNJOUFVRSBE-UHFFFAOYSA-N Fc1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)c(F)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KSEZKMYQBHASRC-UHFFFAOYSA-N Fc1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MOPRWTMCDSBMLQ-UHFFFAOYSA-N COc1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WUMWAXRIDGMARG-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FWLWCRFVTUAFEU-UHFFFAOYSA-N CN(C)CCc1ccc(-c2cc3cc(Br)ccc3nc2OCc2cccc3ccccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FKSVHVYHPHJACM-UHFFFAOYSA-N CN(C)Cc1ccc(-c2cc3cc(Br)ccc3nc2OCc2ccncc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CWMIEAGQVWLUNE-UHFFFAOYSA-N COc1ccc(CN(CCN(Cc2ccc(OC)cc2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CCZACPBJJXGQBC-UHFFFAOYSA-N O=C(O)c1cccc(CNCCNCc2cccc(C(=O)O)n2)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FQAQPTVYOLIJBD-UHFFFAOYSA-N NCCCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl chembl_34 5.0 gram-negative +CJDLVXOREVFMNU-UHFFFAOYSA-N NCCCCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl chembl_34 5.0 gram-negative +QPPDHSUELVMPNQ-UHFFFAOYSA-N COc1ccc(C(=O)C2C(c3c(C)nn(-c4ccccc4)c3-n3cncn3)C3CCCN3C23C(=O)Nc2ccccc23)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VLJCETVZOYGBRF-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccccc32)C1C(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZXJMBESFUZGJBS-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccccc32)C1C(=O)c1ccc(Br)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AFMVOUNWZDCZJI-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccccc32)C1C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +FUGBGVHIOSZKTL-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Cl)cc32)C1C(=O)c1ccccc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MPCSPBUHTXHMFX-UHFFFAOYSA-N Cc1ccc(C(=O)C2C(c3c(C)nn(-c4ccccc4)c3-n3cncn3)C3CCCN3C23C(=O)Nc2ccc(Cl)cc23)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KUDYUGISGKIVME-UHFFFAOYSA-N COc1ccc(C(=O)C2C(c3c(C)nn(-c4ccccc4)c3-n3cncn3)C3CCCN3C23C(=O)Nc2ccc(Cl)cc23)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XGSUTQNRNLHIIE-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Cl)cc32)C1C(=O)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HTFQTEJYFSMMON-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Cl)cc32)C1C(=O)c1ccc(Br)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CIEVGPGQEZAYQS-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Cl)cc32)C1C(=O)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 acid-fast +QWRNRWKWDONTIL-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Cl)cc32)C1C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +MZCOQRXYYVETSH-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Br)cc32)C1C(=O)c1ccccc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WMZNLVYBOPRFRE-UHFFFAOYSA-N COc1ccc(C(=O)C2C(c3c(C)nn(-c4ccccc4)c3-n3cncn3)C3CCCN3C23C(=O)Nc2ccc(Br)cc23)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LLFHGSUCWDZFTB-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Br)cc32)C1C(=O)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CNCUVIFFSMTTBW-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Br)cc32)C1C(=O)c1ccc(Br)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NSAXMHPVGPTXQW-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Br)cc32)C1C(=O)c1cccc([N+](=O)[O-])c1 chembl_34 5.0 acid-fast +SVOBPIZAYZLIJQ-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2cncn2)c1C1C2CCCN2C2(C(=O)Nc3ccc(Br)cc32)C1C(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +AIKFDRYTISFLJM-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)o2)c1F chembl_34 5.5 [] [] [] gram-positive +ZWWYBHQORNDXJS-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(F)cc3)c(=O)o2)c1F chembl_34 5.0 [] [] [] gram-positive +VFAPQWKNTDUMNL-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(Br)cc3)c(=O)o2)c1F chembl_34 6.0 [] [] [] gram-positive +QHJLNNKOHNKNTJ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(Cl)cc3)c(=O)o2)c1F chembl_34 6.0 [] [] [] gram-positive +DMVHBTNXZBPFRN-UHFFFAOYSA-N COc1ccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DLBMAWIURWTMAJ-UHFFFAOYSA-N Cc1ccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)c(C)c1 chembl_34 4.5 [] [] [] gram-positive +QCWAWHUBEMJDRC-UHFFFAOYSA-N CCCCc1ccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VTOCSVRAWDVQBO-UHFFFAOYSA-N CC(C)(C)c1ccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IKSUYXDKBWOTRZ-UHFFFAOYSA-N CC(C)c1ccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1 chembl_34 5.0 [] [] [] gram-positive +ZVDYGUAZKUUGQS-UHFFFAOYSA-N CCc1ccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1 chembl_34 6.0 [] [] [] gram-positive +JAKHKNYYGDNQJF-UHFFFAOYSA-N Cc1ccccc1-n1nc(COc2ccc(F)c(C(N)=O)c2F)oc1=O chembl_34 5.0 [] [] [] gram-positive +FPUNOLMNQYMGRC-UHFFFAOYSA-N Cc1cccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)c1 chembl_34 4.0 [] [] [] gram-positive +TULKHUUZGQEWPM-UHFFFAOYSA-N Cc1ccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1 chembl_34 5.0 [] [] [] gram-positive +SUBUWYCJBCTXKM-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(-c3ccccc3)c(=O)o2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HIPBVGSECUZDOR-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(Cc3ccc(Br)cc3)c(=O)o2)c1F chembl_34 4.0 [] [] [] gram-positive +PCSGPFWEBNLCBY-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(Cc3ccc(Cl)cc3)c(=O)o2)c1F chembl_34 4.0 [] [] [] gram-positive +RHUVOUBHRFVZPE-UHFFFAOYSA-N Cc1cc(Cl)ccc1-n1nc(COc2ccc(F)c(C(N)=O)c2F)oc1=O chembl_34 5.5 [] [] [] gram-positive +YYRICWNQHTUKEK-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(Cl)cc3Cl)c(=O)o2)c1F chembl_34 5.5 [] [] [] gram-positive +XJKHUNWOQLUVAC-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(Cl)c(Cl)c3)c(=O)o2)c1F chembl_34 4.5 [] [] [] gram-positive +CMDDDGQGGGTKQX-UHFFFAOYSA-N N#Cc1ccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FGIPYDMIJHKSAE-UHFFFAOYSA-N CCCn1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZNPRCCGUPQMSSW-UHFFFAOYSA-N Cn1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NWYRCJWLFUMFNP-UHFFFAOYSA-N CN(C)n1c(COc2ccc(F)c(C(N)=O)c2F)nn(-c2ccc(Br)cc2)c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NOPZLLVDCTVQGM-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(Br)cc3)c(=O)n2N)c1F chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +YMSIVGVAVOVINA-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nn(COc3ccc(F)c(C(N)=O)c3F)c(=O)o2)cc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GKPQROSYMHNFOH-UHFFFAOYSA-N CC(C)(C)c1ccc(-n2nc(CCOc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BVZNBBMZJFBLPW-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCCc2nn(-c3ccc(Br)cc3)c(=O)o2)c1F chembl_34 5.0 [] [] [] gram-positive +XSRBXWZQFPLDEI-UHFFFAOYSA-N CC(C)(C)c1ccc(Cn2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1 chembl_34 4.0 [] [] [] gram-positive +RSNULWNJHXCIMG-UHFFFAOYSA-N CC(C)(C)n1nc(COc2ccc(F)c(C(N)=O)c2F)oc1=O chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +YDNDOFMYYUJGRH-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCc2nn(-c3cccc(Cl)c3)c(=O)o2)c1F chembl_34 5.0 [] [] [] gram-positive +LGILOKPOFSDKQU-UHFFFAOYSA-N COc1cccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZOHJNKYPQYDYID-UHFFFAOYSA-N CC(C)(C)c1ccc(N2N=C(COc3ccc(F)c(C(N)=O)c3F)CC2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CYEMHXINKUJVLO-UHFFFAOYSA-N CCCCc1ccc(N2N=C(COc3ccc(F)c(C(N)=O)c3F)CC2=O)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OVPWCOOWQWTYJA-UHFFFAOYSA-N COC(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +XWEUCDXQARJJIK-UHFFFAOYSA-N CC(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 4.0 5.5 5.0 [] [] ['Alkaloids'] gram-negative +TUNINTCCMVDODB-UHFFFAOYSA-N CN(C)C(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 5.0 6.0 5.0 [] [] ['Alkaloids'] gram-negative +PDDZHEQPUNCIBB-UHFFFAOYSA-N O=C(C1CC1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSJDJQRFEIWQEU-UHFFFAOYSA-N O=C(c1ccc(F)cc1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 4.0 4.5 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FIQZDTCJPKZTPR-UHFFFAOYSA-N O=C(c1ccc(Cl)cc1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LQPWXLRMDCZBPO-UHFFFAOYSA-N O=C(Cc1cccs1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 4.0 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QKVQYKHCLUZEEW-UHFFFAOYSA-N O=C(Cc1ccccc1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +SZQJZMOFSSRJPD-UHFFFAOYSA-N CS(=O)(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 5.0 4.5 4.0 [] [] ['Alkaloids'] gram-positive +KYSIWQNLYATJFK-UHFFFAOYSA-N CN(C)S(=O)(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 5.0 5.5 5.0 [] [] ['Alkaloids'] gram-negative +NEKKUNGIOQTOBQ-UHFFFAOYSA-N O=S(=O)(C1CC1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 4.0 4.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GZGNETZDBPVVKC-UHFFFAOYSA-N COc1ccc(S(=O)(=O)N2CCCN(c3ccn4cc(-c5ccc(F)cc5)nc4n3)CC2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +MIZKFZIJJMJMFC-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2CCCN(c3ccn4cc(-c5ccc(F)cc5)nc4n3)CC2)cc1[N+](=O)[O-] chembl_34 4.0 5.0 4.0 gram-negative +VWMMXAUXAXPJDA-UHFFFAOYSA-N O=S(=O)(c1ccc(F)cc1F)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KRSVYENTXZZLOG-UHFFFAOYSA-N N#Cc1ccc(S(=O)(=O)N2CCCN(c3ccn4cc(-c5ccc(F)cc5)nc4n3)CC2)cc1 chembl_34 5.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SHHORDITMDYOBP-UHFFFAOYSA-N COc1cccc(S(=O)(=O)N2CCCN(c3ccn4cc(-c5ccc(F)cc5)nc4n3)CC2)c1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +XQORONRWGPZGQX-UHFFFAOYSA-N O=C(C1CCCCC1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ORJRBJIJTSDUCG-GDLZYMKVSA-N COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1CCO[C@]1(C)C4)C3=O chembl_34 6.0 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CTMARDCEDIHDQR-MUUNZHRXSA-N COc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1O)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4 chembl_34 8.0 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LJDRYINDFFKSLQ-GDLZYMKVSA-N COc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1OC)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4 chembl_34 7.0 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VLGBAULWTGGZGW-MUUNZHRXSA-N COc1cc2oc3c(c(=O)c2cc1O)C(=O)C1=C(CCc2cc4c(c(O)c21)C(=O)N1CCO[C@]1(C)C4)C3=O chembl_34 7.0 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +APYVASIBUQYAAL-GDLZYMKVSA-N COc1cc2oc3c(c(=O)c2cc1OC)C(=O)C1=C(CCc2cc4c(c(O)c21)C(=O)N1CCO[C@]1(C)C4)C3=O chembl_34 7.0 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SGPWAVOFDZPDOO-UHFFFAOYSA-N O=C(CNC(=O)c1ccc2ccccc2c1)NCc1ccncc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LIIUUGJLXKKSDJ-AWEZNQCLSA-N C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1ccncc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +WUORAVHFKMVKFU-FQEVSTJZSA-N CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1ccncc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CAQXHFORLFITKG-QHCPKHFHSA-N O=C(N[C@H](C(=O)NCc1ccncc1)c1ccccc1)c1ccc2ccccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MNLCPZOZIRTTBI-UHFFFAOYSA-N O=C(CNC(=O)c1ccc2ccccc2c1)NCc1cccnc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VYAYEWCXTJZVMQ-AWEZNQCLSA-N C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1cccnc1 chembl_34 6.0 [] [] [] fungi +INCWFWMGLZHBGT-FQEVSTJZSA-N CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1cccnc1 chembl_34 5.0 [] [] [] fungi +AEQUONXMFNEZSE-UHFFFAOYSA-N O=C(CNC(=O)c1ccc2ccccc2n1)NCc1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DYPBZMSQHMIOAT-ZDUSSCGKSA-N C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccncc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RPYXDZWITIWTMX-IBGZPJMESA-N CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCc1ccncc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XNYGUJDRCNYIPE-QFIPXVFZSA-N O=C(N[C@H](C(=O)NCc1ccncc1)c1ccccc1)c1ccc2ccccc2n1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FVHHEKGKGCLTFR-UHFFFAOYSA-N O=C(CNC(=O)c1ccc2ccccc2n1)NCc1cccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QYMXPBJSCSKBFR-ZDUSSCGKSA-N C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCc1cccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IHNWJUYJLLCRSJ-IBGZPJMESA-N CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NCc1cccnc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GJPIWFUHFWYDDT-QFIPXVFZSA-N O=C(N[C@H](C(=O)NCc1cccnc1)c1ccccc1)c1ccc2ccccc2n1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WRFZXWXBEQHKCM-QHCPKHFHSA-N O=C(N[C@H](C(=O)NCc1cccnc1)c1ccccc1)c1ccc2ccccc2c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XGRNHKJKKPZMBT-UHFFFAOYSA-N CCOC(=O)c1cc2ccc(OCc3cn(Cc4ccc(F)cc4)nn3)cc2oc1=O chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DONGUGBFOHAFNI-UHFFFAOYSA-N COc1nc(OC)nc(Sc2cccc(F)c2C#N)n1 chembl_34 4.5 fungi +OZKFJGJEEYHRJH-UHFFFAOYSA-N COc1nc(OC)nc(Sc2ccc(F)cc2C#N)n1 chembl_34 4.0 fungi +XTHQIGKJBKIQGF-UHFFFAOYSA-N COc1nc(OC)nc(Sc2ccc(C#N)cc2F)n1 chembl_34 4.5 fungi +OPVGMXUCWLMVNA-UHFFFAOYSA-N COc1cc(OC)nc(Sc2ccc(F)cc2C(=O)O)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +IJGVJZZUDCFRKZ-UHFFFAOYSA-N COc1nc(OC)nc(Sc2ccc(F)cc2C(=O)O)n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KXIHCBHKTJGLMD-UHFFFAOYSA-N COc1nc(OC)nc(Sc2cccc(Br)c2C#N)n1 chembl_34 5.0 fungi +UDCZMTXVJZNJRM-UHFFFAOYSA-N COc1nc(OC)nc(Sc2ccc(C(=O)O)cc2Cl)n1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FIUYCXPGMUSUDA-UHFFFAOYSA-N COc1cc(OC)nc(Sc2ccc(C(=O)O)cc2Br)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZGBDBWLMPOYPEQ-UHFFFAOYSA-N COc1nc(OC)nc(Sc2ccc(C(=O)O)cc2F)n1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CRBGAJGIIPVIFJ-UCISENHKSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CSC1CC(=O)N(CC2CCC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)CC2)C1=O)C(N)=O)C(C)C chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TYMOUCJRRYGJSR-WVIJAXKHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CSC1CC(=O)N(CCC(=O)NCCOCCOC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C1=O)C(N)=O)C(C)C chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TYMOUCJRRYGJSR-YIHHYLRKSA-N CC[C@@H](C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](N)CCCNC(=N)N)[C@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@H](CSC1CC(=O)N(CCC(=O)NCCOCCOC(=O)N[C@H](CS)C(=O)N[C@@H](C(=O)N[C@H](CS)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CS)C(=O)N[C@@H](C(=O)N[C@H](CS)C(=O)N[C@@H](C(N)=O)[C@H](C)O)[C@H](C)O)[C@H](C)O)[C@H](C)O)C1=O)C(N)=O)C(C)C chembl_34 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CAGVADPADGEWLN-JRHLWIKYSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)NCCOCCOCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C chembl_34 4.5 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ORSSTCVBKTWCBC-ZWHMAOEFSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C chembl_34 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JDZICCPUFNAKSK-QIZJVWJFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JDZICCPUFNAKSK-GVPYROCASA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]([C@H](C)CC)N(C(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](N)CCCNC(=N)N)C(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(N)=O chembl_34 6.0 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RAXQAMKCEFNSDU-MLQZOKFZSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CC2CCC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)CC2)C1=O)C(N)=O chembl_34 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XDVRKZAOGGYVDA-WYWIEFHBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCC(=O)NCCOCCOC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C1=O)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SENHGOVEQZQCBF-WYWIEFHBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCC(=O)NCCOCCOC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C1=O)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XDVRKZAOGGYVDA-LVFRQQTQSA-N CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]([C@H](C)CC)N(C(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](N)CCCNC(=N)N)C(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CSC1CC(=O)N(CCC(=O)NCCOCCOC(=O)N[C@H](CS)C(=O)N[C@@H](C(=O)N[C@H](CS)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CS)C(=O)N[C@@H](C(=O)N[C@H](CS)C(=O)N[C@@H](C(N)=O)[C@H](C)O)[C@H](C)O)[C@H](C)O)[C@H](C)O)C1=O)C(N)=O chembl_34 4.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AVPKOMNOQJAKJD-DGYDYEEKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCOCCOCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VOCNSYOVZILMTA-BWECNYMQSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SZSABONQAFNUGW-BWECNYMQSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JCZQZLYZWBAYQQ-ZWHMAOEFSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C chembl_34 4.5 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ORSSTCVBKTWCBC-POCMEIOKSA-N CC[C@@H](C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](N)CCCNC(=N)N)[C@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@H](CS)C(=O)N[C@@H](C(=O)N[C@H](CS)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CS)C(=O)N[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C(N)=O)[C@H](C)O)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(C)C chembl_34 4.5 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CBFIMFAGBCUQLI-YOFJXVTESA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SIQRTIVRXUOSBC-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +RVJVEHKJBHASHT-UHFFFAOYSA-N Fc1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1 chembl_34 5.0 5.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LRWNRLJMUNUWJT-UHFFFAOYSA-N COc1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1 chembl_34 5.0 4.5 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VQFYNLDYSWTNFG-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1 chembl_34 5.0 5.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +SYWSSBZQHHVDDE-UHFFFAOYSA-N c1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1 chembl_34 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RCYXWYMUOCHJSY-UHFFFAOYSA-N Fc1ccccc1Cn1cc(CN2c3ccccc3Sc3ccccc32)nn1 chembl_34 5.0 5.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YOUNXQCROAJXDF-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1 chembl_34 4.0 4.0 6.0 acid-fast +QZUMWHZLBZUAIO-UHFFFAOYSA-N Cc1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +CKJGXTXKJOANIB-AIMOZCANSA-N N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5ccc(F)cc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JSBLNBQMUHRTGG-YSYOEVFLSA-N N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5ccccc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SDUDRQTZBDPUTF-YLYVUXRMSA-N N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5ccc([N+](=O)[O-])cc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UNNHPWYQHVLUFC-FABQOPTDSA-N Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)Sc2ccccc2N3Cc2cn(Cc3ccc(C#N)cc3)nn2)cc1 chembl_34 5.0 4.0 gram-positive +LQEHKGQUFKAROO-KVAAJVFYSA-N N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5ccc(F)cc5)ccc43)nn2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UPALJKYHQIPKHI-DPNNOFEESA-N N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5ccccc5)ccc43)nn2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MOUAXPHRISJRLH-ATZGPIRCSA-N N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5ccc([N+](=O)[O-])cc5)ccc43)nn2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DZTLWGBNTRJUMU-YLYVUXRMSA-N N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5ccncc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CTLQTSQYSUTGSU-JAVCYFNSSA-N N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5cnccn5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZJBWGDALCRJASZ-NOPDUFPGSA-N N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5cccnc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PMOXZBAYBRWKEA-ATZGPIRCSA-N N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5ccncc5)ccc43)nn2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RQTZRIVZEHHYFO-ROPCREHHSA-N N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5cnccn5)ccc43)nn2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BAKVDKPUKWZBCL-MHDJOFBISA-N N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5cccnc5)ccc43)nn2)cc1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NHGZQEWKOJNGAS-LGJNPRDNSA-N CN1c2ccccc2Sc2cc(/C=N/OCc3cn(Cc4ccc(F)cc4)nn3)ccc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IMDPSSHSBWAFRS-VULFUBBASA-N COc1ccc(Cn2cc(CO/N=C/c3ccc4c(c3)Sc3ccccc3N4C)nn2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YDPHNRCEEDYMBP-MZJWZYIUSA-N CN1c2ccccc2Sc2cc(/C=N/OCc3cn(Cc4ccc(C#N)cc4)nn3)ccc21 chembl_34 5.0 5.0 gram-positive +QVHBWFYJVXAAJH-AFUMVMLFSA-N CN1c2ccccc2Sc2cc(/C=N/OCc3cn(Cc4ccccc4)nn3)ccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VAZMIUJQVIBZDR-LGJNPRDNSA-N CN1c2ccccc2Sc2cc(/C=N/OCc3cn(Cc4ccccc4F)nn3)ccc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WAGGTKNATNPHAW-DHRITJCHSA-N CN1c2ccccc2Sc2cc(/C=N/OCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)ccc21 chembl_34 5.0 4.0 gram-positive +BCCMRYXXPSNMSW-VULFUBBASA-N Cc1ccc(Cn2cc(CO/N=C/c3ccc4c(c3)Sc3ccccc3N4C)nn2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JIXKJOBLGVKGTM-UHFFFAOYSA-N CN1c2ccccc2Sc2cc(COCc3cn(Cc4ccc(F)cc4)nn3)ccc21 chembl_34 5.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VEFMEJVOYZQNEH-UHFFFAOYSA-N COc1ccc(Cn2cc(COCc3ccc4c(c3)Sc3ccccc3N4C)nn2)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VTJOYUPGSTYGTC-UHFFFAOYSA-N CN1c2ccccc2Sc2cc(COCc3cn(Cc4ccc(C#N)cc4)nn3)ccc21 chembl_34 5.0 5.0 gram-positive +JCTBXDQNZSJRME-UHFFFAOYSA-N CN1c2ccccc2Sc2cc(COCc3cn(Cc4ccccc4)nn3)ccc21 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QJRHVZNNBSIKGT-UHFFFAOYSA-N CN1c2ccccc2Sc2cc(COCc3cn(Cc4ccccc4F)nn3)ccc21 chembl_34 5.0 4.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WLMNBXGQVPQLQN-UHFFFAOYSA-N CN1c2ccccc2Sc2cc(COCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)ccc21 chembl_34 5.0 4.0 gram-positive +DRRYNLNMUWENDC-UHFFFAOYSA-N Cc1ccc(Cn2cc(COCc3ccc4c(c3)Sc3ccccc3N4C)nn2)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YGUXLALUKUXBRA-OAQMXIGCSA-N Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)Sc2ccc(C(F)(F)F)cc2N3Cc2cn(Cc3ccc(C#N)cc3)nn2)cc1 chembl_34 5.0 4.0 gram-positive +KWVPIJVOEJJYCE-XAIHEBJQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n3cc(CCc4ccccc4)nn3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NENBNWWJHLJZKS-PZIYEBSRSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)N=[N+]=[N-])nn1.Cl.Cl chembl_34 5.0 4.5 gram-positive +KCOYDYJAYNIGNN-BUMLGLGBSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)n2cc(C3CCCCC3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DMTDGUYEVBMLLR-NOCSFTLLSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)n2cc(CCc3ccccc3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WREODKHZDWEZJP-OTBUNLJJSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)n2cc(Cc3ccccc3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VMXFVPMEWCQQCK-OTBUNLJJSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n2cc(CC3CCCCC3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QNUWNEFODADCGH-BUMLGLGBSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n2cc(C3CCCCC3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PFRFKGMVBAPGCW-NOCSFTLLSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n2cc(CCc3ccccc3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OZJUQNSRORMKES-OTBUNLJJSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n2cc(Cc3ccccc3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YWSXHFHOSDAMDL-IDQMJQAOSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCC3c4ccccc4-c4ccccc43)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RYQYEZHCNDFXNV-FJRUYUQZSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)Cc3ccc4c(c3)OCO4)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +TWCHVSQYRXEUMT-LNTKEOJSSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCc3ccccc3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 [] [] [] gram-positive +RZZAYICVWHKTLL-XQSDOQQTSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCc3ccccc3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.5 4.5 [] [] [] gram-positive +YNJJNWMINLGJEO-RNTNVZGTSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)Cc3ccccc3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 4.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +AIZLQBCEJNTCIY-INCNWKDOSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)OCC2c3ccccc3-c3ccccc32)nn1.Cl.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZDGMONIENMHQPF-MSDNWCBOSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)Cc2ccccc2)nn1.Cl.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JVWGCAQQDRQMPZ-MGDILKBHSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCNC(=N)N)NC(=O)OCc3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OAHNRMZJAZPREN-MDYNBEAQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCNC(=N)N)NC(=O)CCc3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NFEPOGKZLZHCNC-MGDILKBHSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCNC(=N)N)NC(=O)Cc3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SEXSSYXQIFMGSC-OGLGXUNJSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)C3(N)CCOCC3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UBIXVOFBOKNVRW-CGKOTPGWSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H]3CCC(=O)N3)nn2)ccc2ccccc12.Cl chembl_34 4.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UASQGZGQKUNLCD-JSSVAETHSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)CC(C)C)nn2)ccc2ccccc12.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MQMOUYKQUXILFQ-MGDILKBHSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)C3=CCCCC3)nn2)ccc2ccccc12.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QBYVTFJPGWCEHF-VNUFCWELSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)C3CC3)nn2)ccc2ccccc12.Cl chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CNSAYCDFJNQRAF-RYWNGCACSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)C3=CCCC3)nn2)ccc2ccccc12.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FHDLRRVNFBATSP-VNUFCWELSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3cccs3)nn2)ccc2ccccc12.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CYAKAWNYSLELIJ-VNUFCWELSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccco3)nn2)ccc2ccccc12.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ROFWHUKPUGKVAL-MDYNBEAQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)Cc3ccc(Br)cc3)nn2)ccc2ccccc12.Cl chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +UODIHWCIZIONKO-GKEJWYBXSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccc4ccccc4c3)nn2)ccc2ccccc12.Cl chembl_34 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RSNLILIFKWGZDD-RUQJKXHKSA-N Cc1ccc(CC(=O)N[C@H](CCCCN)Cn2cc(COc3ccc4ccccc4c3-c3c(OCCC(C)C)ccc4ccccc34)nn2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OYJLFEBDAPKEDS-MGDILKBHSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)Cc3ccc4c(c3)OCO4)nn2)ccc2ccccc12.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OHBYRWGXHPYMLU-SKRAEFHRSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)CCCc3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 4.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UGVXEOFQJPRFCD-MGDILKBHSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)c3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KUZUKZHDEYGPPZ-MDYNBEAQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)OCc3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SGVJNQVIPSHKFH-RUQJKXHKSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)CCc3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZSDDBHNYHVNIHY-MDYNBEAQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)Cc3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JAXJSTFBAHQBPK-HZPIKELBSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)nn1.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PKEFZVBPLTXVON-LNLSOMNWSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCNC(=N)N)NC(=O)CCc2ccccc2)nn1.Cl chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MWNFHQRGWZZUTP-HZPIKELBSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCNC(=N)N)NC(=O)Cc2ccccc2)nn1.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PFIGXQPSSMUMIW-LNLSOMNWSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)OCc2ccccc2)nn1.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LOQNKWKXMHFVKR-XXIQNXCHSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)CCc2ccccc2)nn1.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YFOSOISWUHJSMS-LNLSOMNWSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn(C[C@@H](CCCCN)NC(=O)Cc2ccccc2)nn1.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YFEZYNOCIPZZDV-DBYSDTNQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n3cc(CC4CCCCC4)nn3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NDBVQTPEZDKZBX-RNTNVZGTSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)Cn2cc(CC3CCCCC3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 5.0 [] [] [] gram-positive +TTZWHKDPEPQDFQ-UHFFFAOYSA-N CC(C)(C)c1cc(O)c(CN2CCCCC2)c2c1oc1c3ccc(O)cc3oc(=O)c12 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LCRGOGGGWKWZQW-DNQXCXABSA-N C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCCCCNC(=O)c1ccc(N(C)C)cc1 chembl_34 6.0 [] [] [] acid-fast +YDARBKORYFGQMH-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC(C)CC3)c12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PQGCMFVNJWTUFH-UHFFFAOYSA-N CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12 chembl_34 7.5 [] [] [] acid-fast +DWCXXICTUDDKTB-ZYHUDNBSSA-N CC1=CC(=O)[C@]2(O[C@@H]2C(=O)CC(C)C)C(=O)N1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +KYPWBBBOBAOGSQ-CGTJXYLNSA-N CC(C)C[C@]1(O)NC(=O)[C@]2(OC(Cc3ccccc3)=CC2=O)[C@H]1O chembl_34 4.0 ['3-Spirotetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BUYODBMGTBUITF-WMZOPIPTSA-N CC(C)CC(=O)[C@@H]1O[C@@]12C(=O)C=C(Cc1ccccc1)NC2=O chembl_34 4.0 [] [] ['Polyketides'] gram-positive +FFZKROPVSAXFAT-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCCN3C(=O)C(=O)c4ccccc43)cc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MYYMGMRWQVYZJN-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCN3C(=O)C(=O)c4ccccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NENZQCVFNQXYHB-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCCCN3C(=O)C(=O)c4cc(OC)ccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AFKWPVJUYBNVKC-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCN3C(=O)C(=O)c4cc(OC)ccc43)cc12 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RAYMWKDGTCETLT-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCN3C(=O)C(=O)c4cc(OC)ccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YLOFLMRPWIDNOC-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCCCCN3C(=O)C(=O)c4cc(F)ccc43)cc12 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XFPHPIRKOJIRIK-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCCN3C(=O)C(=O)c4cc(F)ccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BICMZCVBVHZVDT-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCN3C(=O)C(=O)c4cc(F)ccc43)cc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +TWWFMBLWWCIBTI-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCN3C(=O)C(=O)c4cc(F)ccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OJQUPKQYUBKARO-CCEZHUSRSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(NC(=O)c3cccs3)c2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UTAOTXKZTNQFKP-NTCAYCPXSA-N O=C(Nc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1)c1cccs1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FLZUOMVLPJRHFJ-SFQUDFHCSA-N COc1ccc(C(=O)Nc2cccc(-n3c(/C=C/c4ccc(Cl)cc4)nc4ccccc4c3=O)c2)cc1OC chembl_34 4.0 4.0 [] [] [] gram-positive +OYRDKAUXMTXSML-SFQUDFHCSA-N COc1ccc(C(=O)Nc2cccc(-n3c(/C=C/c4ccc(F)cc4)nc4ccccc4c3=O)c2)cc1OC chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YGJLBXCBQFISOK-QGOAFFKASA-N COc1ccc(CC(=O)Nc2cccc(-n3c(/C=C/c4ccc(Cl)cc4)nc4ccccc4c3=O)c2)cc1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UGYYSNIRSFYOBX-QGOAFFKASA-N COc1ccc(CC(=O)Nc2cccc(-n3c(/C=C/c4ccc(F)cc4)nc4ccccc4c3=O)c2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VFGNGNFFBHRBNN-ISLYRVAYSA-N Cc1ccccc1C(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1 chembl_34 4.0 4.0 gram-positive +HQKCWNNIUKABNF-OBGWFSINSA-N Cc1ccccc1C(=O)Nc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YNJRWKDAPYRRMB-ISLYRVAYSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(NC(=O)c3ccccc3)c2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DZCYXLNNURQYMH-OBGWFSINSA-N O=C(Nc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AUAKLAUQIRQCCF-XMDALUGASA-N CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H]([C@H](O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CUXAULQHGRSWLF-SJQKXPIOSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H]([C@H](O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GHHJAJPNICHJLZ-VWLOTQADSA-N COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@]1(CCc2cc4cc(C(=O)O)oc(=O)c4c(O)c2O1)C3 chembl_34 5.0 5.0 6.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +VQSTXOFHKBFYAU-DHLKQENFSA-N COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@]1(CCc2cc4cc(C(=O)O)oc(=O)c4c(O)c2O1)[C@H]3O chembl_34 4.0 5.0 [] [] ['Polyketides'] acid-fast +JQXBHUKLSARJNZ-VNUFCWELSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCc2ccccc2)nn1.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NATVGLBRYUAFFM-JSSVAETHSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCCc2ccccc2)nn1.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZGTVHYFAEMKPRU-XXIQNXCHSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NC2CCCCC2)nn1.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JNAFUHUNZUWDEE-VNUFCWELSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCC2CCCCC2)nn1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AMIRAYYEHCRLNU-VNUFCWELSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCc2ccc(C(F)(F)F)cc2)nn1.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +MZBSJHWLMVDUDO-JSSVAETHSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)NCCc2ccc(F)cc2)nn1.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DZCJVUBALWROOG-XXIQNXCHSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)NCc2ccccc2)nn1.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LBPHDZOPLKNGMI-VNUFCWELSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)NCCc2ccccc2)nn1.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RXCYIWZSIUKPPE-LNLSOMNWSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)NC2CCCCC2)nn1.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SJASTFYGODHNPB-XXIQNXCHSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)NCC2CCCCC2)nn1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BXCPLJHDKMLDDG-XXIQNXCHSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)NCc2ccc(C(F)(F)F)cc2)nn1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HQXNIBHREHDLGD-VNUFCWELSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)NCCc2ccc(F)cc2)nn1.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JVQQMPSKOIXXJN-XXIQNXCHSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)NCc2cc(F)cc(F)c2)nn1.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LWDABSWYBKMSMR-LNLSOMNWSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)Nc2cccc(F)c2)nn1.Cl chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +REGATGBOGCEALA-LNLSOMNWSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)Nc2ccccc2)nn1.Cl chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NFTWENCRFWTFRF-VNUFCWELSA-N COc1cc(NC(=O)[C@@H](CCCNC(=N)N)n2cc(COc3ccccc3-c3ccccc3OCCC(C)C)nn2)cc(OC)c1.Cl chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ISINDOFVFRGUHF-VQIWEWKSSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)NC2CC2)nn1.Cl chembl_34 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YUYYQOIGSSGCLV-XXIQNXCHSA-N CCCN(CC1CC1)C(=O)[C@@H](CCCNC(=N)N)n1cc(COc2ccccc2-c2ccccc2OCCC(C)C)nn1.Cl chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YRXVFVOPZRQNMO-RUQJKXHKSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCNC(=N)N)C(=O)NCc3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HOHJRHHBQRYWTE-SKRAEFHRSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HXODBEGZEVMVAS-VILRHMTMSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc3ccccc3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QGTOLUSMQUJIBN-DBGKOQSZSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc3ccccc3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LYVKSYIAOUWNSV-SDTBVHTDSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N3CCCCC3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UDTSPLZPTCTADS-OTBUNLJJSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)Cn2cc(Cc3ccccc3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RJJDURYJMSFUKJ-NOCSFTLLSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)Cn2cc(CCc3ccccc3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WMQSCATZKOITPS-BUMLGLGBSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)Cn2cc(C3CCCCC3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZBTYBCAMGZXWFX-OTBUNLJJSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)Cn2cc(CC3CCCCC3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YCDABBCQOIGJHK-OTBUNLJJSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)Cn2cc(Cc3ccccc3)nn2)nn1.Cl.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RVDUGVYSODJPOK-NOCSFTLLSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)Cn2cc(CCc3ccccc3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CYAKZCRBFCXMMZ-BUMLGLGBSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)Cn2cc(C3CCCCC3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +STVHNLZXKXUEDQ-OTBUNLJJSA-N CC(C)CCOc1ccccc1-c1ccccc1OCc1cn([C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)Cn2cc(CC3CCCCC3)nn2)nn1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XBEQOBXDUZIKGN-XAIHEBJQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)Cn3cc(CCc4ccccc4)nn3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KBCYUPGQRGLEFY-DBYSDTNQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)Cn3cc(CC4CCCCC4)nn3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 4.5 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XTCJYURYPCFCQZ-XAIHEBJQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)Cn3cc(CCc4ccccc4)nn3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XVEGWWAYXCWTFY-DBYSDTNQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn([C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)Cn3cc(CC4CCCCC4)nn3)nn2)ccc2ccccc12.Cl.Cl chembl_34 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RVZDBBUQXCPHDR-MGDILKBHSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=N)N)C(=O)NCc2ccccc2)ccc2ccccc12.Cl chembl_34 6.0 [] [] [] gram-positive +SIPBIZUPCWXFAF-MDYNBEAQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc2ccccc2)ccc2ccccc12.Cl chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +SIACJUIHHLMAQG-MDYNBEAQSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=N)N)C(=O)NCCc2ccc(F)cc2)ccc2ccccc12.Cl chembl_34 4.5 [] [] [] gram-positive +OLJMDMPTWHFXAR-RYWNGCACSA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=N)N)Cn2cc(-c3ccccc3)nn2)ccc2ccccc12.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VFPOUXJNJCXNBY-UHFFFAOYSA-N S=c1[nH]c2c(c3nnnn13)C(c1ccccc1)c1ccc3ccccc3c1O2 chembl_34 4.0 [] [] [] fungi +DJCBLPOAZNLEPO-UHFFFAOYSA-N Fc1ccc(C2c3ccc4ccccc4c3Oc3[nH]c(=S)n4nnnc4c32)cc1 chembl_34 4.0 [] [] [] fungi +WJGZBEZVUBTGIJ-UHFFFAOYSA-N S=c1[nH]c2c(c3nnnn13)C(c1ccc(Cl)cc1)c1ccc3ccccc3c1O2 chembl_34 4.0 [] [] [] fungi +SXMDSOWSYQXXGP-UHFFFAOYSA-N Cc1ccc(C2c3ccc4ccccc4c3Oc3[nH]c(=S)n4nnnc4c32)cc1 chembl_34 4.0 [] [] [] fungi +LRAPNURENAQVOI-UHFFFAOYSA-N COc1ccc(C2c3ccc4ccccc4c3Oc3[nH]c(=S)n4nnnc4c32)cc1 chembl_34 4.0 [] [] [] fungi +HYAJPEMXXIRYFF-UHFFFAOYSA-N O=[N+]([O-])c1cccc(C2c3ccc4ccccc4c3Oc3[nH]c(=S)n4nnnc4c32)c1 chembl_34 4.0 fungi +UXMTUWJSIYCJBD-AVRWGWEMSA-N C[C@H](n1nnnc1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +PUVPKKMSEHYRJA-NOZJJQNGSA-N C[C@@H](n1ncnn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +OEZIJLKVHOBISZ-ZWNOBZJWSA-N C[C@@H](n1ncnn1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YSWIRMGOVYQARB-ZWNOBZJWSA-N C[C@@H](n1ncnn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GPUCOQJQZXSNOT-ZWNOBZJWSA-N C[C@@H](n1ncnn1)[C@](O)(Cn1cncn1)c1ccccc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +BZRRAQASMHCQKT-NOZJJQNGSA-N C[C@@H](n1cnnn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +RTDOGVUHMQBPGT-ZWNOBZJWSA-N C[C@@H](n1cnnn1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +TZDVVLNOTLSDHH-ZWNOBZJWSA-N C[C@@H](n1cnnn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GTCZBEVCZTYRIP-ZWNOBZJWSA-N C[C@@H](n1cnnn1)[C@](O)(Cn1cncn1)c1ccccc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +FDUQPHNGELPYKI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCN(CC(=O)c4nnnn4-c4ccccc4)CC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +FQXVRNPIQAIYFB-UHFFFAOYSA-N Cc1ccc(-n2nnnc2C(=O)CN2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DNOHALIIGLJOTL-UHFFFAOYSA-N COc1ccc(-n2nnnc2C(=O)CN2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ACKWWRFQHXDEMW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCN(CC(=O)c4nnnn4-c4ccc(F)cc4)CC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +JBEQPWJBRMAJAZ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCN(CC(=O)c4nnnn4-c4ccc(Cl)cc4)CC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +IKQKIFJVPCEKSX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCN(CC(=O)c4nnnn4-c4ccc(Br)cc4)CC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +BEBPDLCSULNIRD-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCN(CC(=O)c4nnnn4-c4ccc([N+](=O)[O-])cc4)CC3)c(F)cc2c1=O chembl_34 5.0 fungi +SZHFROCRJOMENH-ATWNZIOUSA-N CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](Cc3nn[nH]n3)C[C@H](N(C)C)[C@H]2O)CC=C1C chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +SQTMJFGLIXBTRI-UHFFFAOYSA-N Fc1cc2nc(SCc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)[nH]c2cc1Oc1ccc(Cl)cc1 chembl_34 5.0 [] [] [] fungi +IKQKSHTYKTYVNS-UHFFFAOYSA-N Fc1cc2nc(SCc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)[nH]c2cc1-n1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GQRGEVBJGSLQIB-UHFFFAOYSA-N Fc1cc2[nH]c(SCc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)nc2cc1-n1cncn1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AMEFELTUNLRRQH-UHFFFAOYSA-N FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2nnnn12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WMFSVECNEABPQY-UHFFFAOYSA-N FC(F)(F)c1cc(-c2ccc(I)cc2)nc2nnnn12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IPJQIZQPMFWESO-UHFFFAOYSA-N c1cnc(-c2nn3nnnc3o2)cn1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +WCIWACVFNYLJEC-UHFFFAOYSA-N Clc1ccc(-c2nn[se]c2-n2nnc(-c3ccccc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SZKKHXFKGAWZCZ-UHFFFAOYSA-N Clc1ccc(-c2nnn(-c3[se]nnc3-c3ccc(Cl)cc3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZQSPLFCMJSGONF-UHFFFAOYSA-N Clc1ccc(-c2nn[se]c2-n2nnc(-c3ccccc3Cl)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XSGVOALTRDSWPY-UHFFFAOYSA-N Cc1ccc(-c2nnn(-c3[se]nnc3-c3ccc(Cl)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZAYWEIWPGPLUNI-UHFFFAOYSA-N COc1ccc(-c2nn[se]c2-n2nnc(-c3ccccc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZONQIAUUQCVGOR-UHFFFAOYSA-N COc1ccc(-c2nn[se]c2-n2nnc(-c3ccc(Cl)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ODXNIDJGVRURGV-UHFFFAOYSA-N COc1ccc(-c2nn[se]c2-n2nnc(-c3ccccc3Cl)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IZOYFIBCPHAFKJ-UHFFFAOYSA-N COc1ccc(-c2nn[se]c2-n2nnc(-c3ccc(C)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FHXKNYSWJWZBTB-FNORWQNLSA-N O=C(/C=C/c1cc2ccccc2n2nnnc12)c1cc(Br)ccc1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YIIOERDHKVQIIC-GQCTYLIASA-N Cc1ccc2cc(/C=C/C(=O)c3cc(Br)ccc3O)c3nnnn3c2c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +MBMSEQDIRUQYAD-ZZXKWVIFSA-N Cc1ccc2c(c1)cc(/C=C/C(=O)c1cc(Br)ccc1O)c1nnnn12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YWSPKWQGMZUAPN-FNORWQNLSA-N Cc1cccc2c1cc(/C=C/C(=O)c1cc(Br)ccc1O)c1nnnn12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AKHBAMSHSXQEON-ZZXKWVIFSA-N COc1ccc2cc(/C=C/C(=O)c3cc(Br)ccc3O)c3nnnn3c2c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QLUPVKHGNBBWPO-QHHAFSJGSA-N COc1ccc2c(c1)cc(/C=C/C(=O)c1cc(Br)ccc1O)c1nnnn12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KZMBNAPAHGHIBZ-FNORWQNLSA-N COc1cccc2c1cc(/C=C/C(=O)c1cc(Br)ccc1O)c1nnnn12 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ONFTUMHYZLIWDV-UHFFFAOYSA-N Oc1ccc(Br)cc1C1=NNC(c2cc3ccccc3n3nnnc23)C1 chembl_34 5.0 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LFVAFZIEJKLPEV-UHFFFAOYSA-N Cc1ccc2cc(C3CC(c4cc(Br)ccc4O)=NN3)c3nnnn3c2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NYOYEUMCCMJAMQ-UHFFFAOYSA-N Cc1ccc2c(c1)cc(C1CC(c3cc(Br)ccc3O)=NN1)c1nnnn12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GKIKURDZUVPFKD-UHFFFAOYSA-N Cc1cccc2c1cc(C1CC(c3cc(Br)ccc3O)=NN1)c1nnnn12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OPCRFHREFZQUBJ-UHFFFAOYSA-N COc1ccc2cc(C3CC(c4cc(Br)ccc4O)=NN3)c3nnnn3c2c1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LYPAMAZFAHFHTD-UHFFFAOYSA-N COc1ccc2c(c1)cc(C1CC(c3cc(Br)ccc3O)=NN1)c1nnnn12 chembl_34 4.5 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DKHAOKXQJKIVGQ-UHFFFAOYSA-N COc1cccc2c1cc(C1CC(c3cc(Br)ccc3O)=NN1)c1nnnn12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GYVQFSARYQDSNV-UHFFFAOYSA-N COc1ccc2cc(C3CC(c4cc(Br)ccc4O)=NO3)c3nnnn3c2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GUXOJMOCPVHKFU-UHFFFAOYSA-N O=c1c(OCc2nnn[nH]2)c(-c2ccc(F)cc2)oc2ccc(Cl)cc12 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +INOUXLYDLBHTBP-UHFFFAOYSA-N Cc1cccc2c(=O)c(OCc3nnn[nH]3)c(-c3ccc(F)cc3)oc12 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DXOKCSWFXSIVCA-UHFFFAOYSA-N Cc1ccc2oc(-c3ccc(F)cc3)c(OCc3nnn[nH]3)c(=O)c2c1 chembl_34 5.0 [] [] [] fungi +OZAWZXFKITXMPE-UHFFFAOYSA-N O=c1c(OCc2nnn[nH]2)c(-c2ccc(F)cc2)oc2c(Cl)cc(Cl)cc12 chembl_34 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZJJREXRAZXXCQS-UHFFFAOYSA-N Cc1cc2oc(-c3ccc(F)cc3)c(OCc3nnn[nH]3)c(=O)c2cc1Cl chembl_34 5.0 [] [] [] fungi +CAHIYFYECGBERB-UHFFFAOYSA-N CC1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1 chembl_34 5.0 [] [] [] fungi +AXNRJZYZYVZLFZ-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(c1c(O)cccc1O)OC2=O chembl_34 4.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +FPTPTFAICLBZDV-UHFFFAOYSA-N CC(C)(C)C(=O)OCC1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1 chembl_34 6.0 [] [] [] fungi +OYRKZFZGGKPXGO-UHFFFAOYSA-N CC(=O)OCC1C=C(c2ccc(Cl)c(Cl)c2)C(=O)O1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZMSFFHIODSVEFF-UHFFFAOYSA-N CC(=O)OCC1C=C(c2cccc(Cl)c2)C(=O)O1 chembl_34 6.0 [] [] [] fungi +XZRNATZEECEZKA-UHFFFAOYSA-N CC(=O)OCC1C=C(c2ccc(Br)cc2)C(=O)O1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YBZPGKFVALTJGP-UKTHLTGXSA-N O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 ['Isoaurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HRNOMVJWTAJPDO-UKTHLTGXSA-N O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 ['Isoaurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +TXDSFGRWSIVPDN-VIFPVBQESA-N COC(=O)C[C@]1(O)OC(=O)C(C)=C1C chembl_34 6.0 [] [] [] fungi +DYNSKYLMYUWRBT-QOCHGBHMSA-N O=C1C=C(c2ccc(Br)cc2)O/C1=N\C12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] gram-negative +HDBMVUAKYUGMLX-QOCHGBHMSA-N O=C1C=C(c2ccc(Cl)cc2)O/C1=N\C12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] gram-negative +PQURHNOQZUZBQE-QOCHGBHMSA-N O=C1C(Br)=C(c2ccccc2)O/C1=N\C12CC3CC(CC(C3)C1)C2 chembl_34 5.0 [] [] [] gram-negative +UOZHPWVZGQWYNI-LCYFTJDESA-N C/C(C#N)=C1/OC(c2ccc(C)cc2)=C(Cl)C1=O chembl_34 5.0 4.0 gram-positive +XGHQYXJQUSVSAK-UHFFFAOYSA-N COC(=O)C(Cl)C1(Cl)OC(c2ccc(Cl)cc2)=C(Cl)C1=O chembl_34 5.0 4.0 [] [] ['Polyketides'] gram-positive +JQVJSENJGHDMDX-UHFFFAOYSA-N O=C1OC(Oc2ccc(-c3ccccc3)cc2)C(NCCNc2ccnc3cc(Cl)ccc23)=C1Br chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CDGATASPRKRFFL-UHFFFAOYSA-N CCCCCCCCOC1OC(=O)C(Cl)=C1NCCNc1ccnc2cc(Cl)ccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JWGXIUYNEMSLMS-UHFFFAOYSA-N O=C1OC(c2ccc(-c3ccccc3)cc2)C(NCCCCCCNc2ccnc3cc(Cl)ccc23)=C1Cl chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +MUVOGTFUUQSBNO-VULFUBBASA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cccc(N)c3)cc2)nc1C chembl_34 5.0 gram-positive +SQQJASKIJNRTGG-VULFUBBASA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccc(N)cc3)cc2)nc1C chembl_34 5.0 4.5 gram-positive +RKHKUQGOGYWKQJ-CVKSISIWSA-N COc1cccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/NC(=N)N)s3)cc2)c1 chembl_34 5.0 gram-positive +NGCUDNZYWWTNJE-CVKSISIWSA-N COc1ccccc1C#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PDGZTKKHVLPSJZ-AFUMVMLFSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cccc(O)c3)cc2)nc1C chembl_34 5.0 4.0 gram-positive +JNOHAZCLHCMDPY-AFUMVMLFSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cccc([N+](=O)[O-])c3)cc2)nc1C chembl_34 4.0 gram-positive +HTFNEQRORPHZAC-JFLMPSFJSA-N COC(=O)c1cccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/NC(=N)N)s3)cc2)c1 chembl_34 4.0 gram-positive +RIYWAHRABUEAFF-JFLMPSFJSA-N COC(=O)c1ccccc1C#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +JCGMQXXZJVFASQ-MZJWZYIUSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccc(C(N)=S)cc3)cc2)nc1C chembl_34 4.0 gram-positive +MJNNPZTYZPTCNC-YDZHTSKRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3cccs3)cc2)nc1C chembl_34 5.0 4.0 gram-positive +ZPOANNKZDZKJHR-ZVHZXABRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccc(C)s3)cc2)nc1C chembl_34 5.0 4.0 gram-positive +SEAPDIKKNQNIHC-AFUMVMLFSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3csc(C)c3C)cc2)nc1C chembl_34 5.0 gram-positive +FWMJCWCYRGSDLW-YDZHTSKRSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccoc3)cc2)nc1C chembl_34 5.0 gram-positive +SXOGTGUZTFNHTD-AFUMVMLFSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccccn3)cc2)nc1C chembl_34 4.0 gram-positive +KDUMFCXAUWEJGV-WSDLNYQXSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC(C)(C)O)cc2)nc1C chembl_34 5.0 4.5 gram-positive +OBIYJKXSQNGUCC-MFKUBSTISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3(O)CCCCC3)cc2)nc1C chembl_34 5.0 4.0 gram-positive +LFEMVILXMAJDBN-WGOQTCKBSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccc(C)cc3)cc2)nc1C chembl_34 4.0 gram-positive +ULFGCJKQAALWTQ-BUHFOSPRSA-N C=CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3cccc(F)c3c2=O)c1 chembl_34 4.0 gram-positive +LGDFETTZNLKWQR-BUHFOSPRSA-N C#Cc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3cccc(F)c3c2=O)c1 chembl_34 7.0 [] [] [] gram-positive +ROANFESMHOIVPT-VAWYXSNFSA-N N#Cc1ccc(/C=C/c2nc3cccc(F)c3c(=O)n2-c2cccc(C#N)c2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OBGLHWGRGRTZBG-VAWYXSNFSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccnc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +CCPCZMBTPHIIHC-KPKJPENVSA-N N#Cc1ccc(/C=C/c2nc3ncccc3c(=O)n2-c2ccc(S)cc2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BIVUHZPLNAQDMX-ZHACJKMWSA-N COc1cc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ncccc3c2=O)cc(OC)c1OC chembl_34 4.0 4.0 gram-positive +MAXVMDZZLVMUBI-UHFFFAOYSA-N COc1ccc(-c2ccc3nc(C)n(-c4ccccc4)c(=O)c3c2)cc1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YOSDIXKHGYHXLB-FMIVXFBMSA-N N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)c(O)c2)cc1 chembl_34 9.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HRAAIKRDMIKLEB-VAWYXSNFSA-N N#Cc1ccc(/C=C/c2nc3cccc(F)c3c(=O)n2-c2cccc(O)c2)cc1 chembl_34 8.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KLVMHCMCHBVFSP-BUHFOSPRSA-N C#CCOc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3cccc(F)c3c2=O)c1 chembl_34 6.0 6.0 [] [] [] gram-positive +QXGXDPDTPACOBW-UHFFFAOYSA-N Cc1nc2cc(-n3cc(-c4ccc(Br)cc4)nn3)ccc2c(=O)n1-c1ccccc1 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JDLJIJFLXZUGJB-FMIVXFBMSA-N N#Cc1ccc(/C=C/c2nc3ncccc3c(=O)n2-c2ccc(C#N)cc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WYKDPBBDWLSXBW-UHFFFAOYSA-N Cc1nc2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2c(=O)n1-c1ccccc1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MBTHRSRJANENRQ-UHFFFAOYSA-N C#CCNc1ccc2c(=O)n(-c3ccccc3)c(C)nc2c1 chembl_34 5.0 [] [] [] acid-fast +AAJQEARTIMLDHA-UHFFFAOYSA-N COc1ccc(-c2cn(-c3ccc4c(=O)n(-c5ccccc5)c(C)nc4c3)nn2)cc1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XFBSIHORRGTZPT-UHFFFAOYSA-N Cc1nc2cc(-c3ccccc3)ccc2c(=O)n1-c1cccc(Cl)c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UBKUKIUONWRXEB-UHFFFAOYSA-N Cc1nc2cc(-c3ccc(F)cc3)ccc2c(=O)n1-c1cccc(Cl)c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OQRCACAAWVGZMA-XDHOZWIPSA-N COc1ccc(-c2ccc3nc(/C=C/c4ccccc4)n(-c4ccccc4)c(=O)c3c2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MNPYGFPOHQYBRV-UHFFFAOYSA-N Cc1nc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2c(=O)n1-c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VYNBWQFUEMXTJE-UHFFFAOYSA-N Cc1nc2ccc(OCc3cn(-c4ccc(Cl)cc4)nn3)cc2c(=O)n1-c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ISLVNNAYNPDFLA-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1ccccc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FTENHFVFRBNFIX-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cc(Br)ccc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AYSVGOCADYAHSK-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cc(C)ccc12 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YZNHTVYYNJSOJG-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cccc(C)c12 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZFQQKJZKXNGSMF-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cc([N+](=O)[O-])ccc12 chembl_34 4.0 acid-fast +BSVXAXDZBUCLAU-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cc(Cl)ccc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MVMMBUCGYQUHRU-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cccc(Cl)c12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SVFBLBBAZNLEMN-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cc(F)ccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YLORDMLUUXTOJD-UHFFFAOYSA-N COc1ccc2c(c1)SC1=NC(C)=C(C(=O)NNC(=O)c3ccncc3)C(c3ccccn3)N12 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZVHFXPTYCOEEDE-UHFFFAOYSA-N CCOc1ccc2c(c1)SC1=NC(C)=C(C(=O)NNC(=O)c3ccncc3)C(c3ccccn3)N12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZAMSRPPAMOEBSW-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cc(OC(F)(F)F)ccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SDSIGWYOBMOHAJ-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cc(O)ccc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IFVQNEDOPFZVHO-UHFFFAOYSA-N COc1cccc2c1N1C(=NC(C)=C(C(=O)NNC(=O)c3ccncc3)C1c1ccccn1)S2 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YTYYDZVJOUUOEG-UHFFFAOYSA-N CC1=C(C(=O)NNC(=O)c2ccncc2)C(c2ccccn2)N2C(=N1)Sc1cc(C)c(C)cc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +POAKPCKYJWTDBE-VXLYETTFSA-N COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccccc2)cs1 chembl_34 5.0 [] [] [] gram-positive +LUPFIEGLBGOHHN-AWQFTUOYSA-N COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)cc2)cs1 chembl_34 5.0 [] [] [] gram-positive +WJKBCZJOPLKYLE-AWQFTUOYSA-N COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 4.5 [] [] [] gram-positive +RVSIBFROOXSGFY-AWQFTUOYSA-N COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(F)cc2)cs1 chembl_34 3.0 [] [] [] gram-positive +VOUJHRJVVQJBRI-DJKKODMXSA-N COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 chembl_34 4.5 gram-positive +OFVKCCMLCHQCHN-AFUMVMLFSA-N COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 chembl_34 3.0 [] [] [] gram-positive +QZPQTZZNNJUOLS-UHFFFAOYSA-N CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O chembl_34 5.0 5.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +STWKKPSKSIDMCF-QJOMJCCJSA-N CC1(C)CCC2=C(O1)c1ccccc1/C(=N/NC(=O)c1ccncc1)C2=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OAYAUCMPKAGALG-UHFFFAOYSA-N CC1(C)OC2=C(CC1I)C(=O)C(=O)c1ccccc12 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +AFVJCGGYEIXLPA-ULJHMMPZSA-N CC1(C)OC2=C(CC1I)C(=O)/C(=N\NC(=O)c1ccncc1)c1ccccc12 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AUROYOJYCLWCML-UHFFFAOYSA-N CC1(C)OC2=C(CC1Br)C(=O)C(=O)c1ccccc12 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +HEJWSLFRLBFGIH-ULJHMMPZSA-N CC1(C)OC2=C(CC1Br)C(=O)/C(=N\NC(=O)c1ccncc1)c1ccccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JSNJUKIDLLBRQT-PGRDOPGGSA-N CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](n2cc(-c3ccccc3)nn2)[C@H]1Br chembl_34 5.0 [] [] [] acid-fast +KOOMHWKSADCALP-AFPJRIRPSA-N CC1(C)OC2=C(C(=O)/C(=N\NC(=O)c3ccncc3)c3ccccc32)[C@H](n2cc(-c3ccccc3)nn2)[C@H]1Br chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DMSVAEFGRLMACV-UHFFFAOYSA-N CC1(C)CC2=C(O1)c1ccccc1C(=O)C2=O chembl_34 4.5 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +RVTPNDMYPXGXEY-JWGURIENSA-N CC1(C)CC2=C(O1)c1ccccc1/C(=N/NC(=O)c1ccncc1)C2=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RUYXKPSHTCCWFE-UHFFFAOYSA-N CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(-c2ccccc2)nn1 chembl_34 5.0 5.0 [] [] [] gram-positive +RWJICMCCKGBITN-SXBRIOAWSA-N CC1(C)OC2=C(C(=O)/C(=N\NC(=O)c3ccncc3)c3ccccc32)C1n1cc(-c2ccccc2)nn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VDCLTZXJJLMWQH-UHFFFAOYSA-N CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1O chembl_34 5.0 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +ZJVXVYNPWOCHAQ-JCMHNJIXSA-N CC1(C)OC2=C(C(=O)/C(=N\NC(=O)c3ccncc3)c3ccccc32)C1O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UKUFPKKYCNUCGF-UHFFFAOYSA-N CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccccc1 chembl_34 6.0 [] [] [] acid-fast +HASRUFGTTIBDOL-ANYBSYGZSA-N CC1(C)OC2=C(C(=O)/C(=N\NC(=O)c3ccncc3)c3ccccc32)C1Nc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DSKOPALADDXEIB-PGMHBOJBSA-N CC1CC2=C(O1)c1ccccc1/C(=N/NC(=O)c1ccncc1)C2=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LTAVIWBELVODLJ-UHFFFAOYSA-N O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(-c3ccccc3)nn1)O2 chembl_34 5.0 [] [] [] acid-fast +UUIRWUWLPNHGAF-KRUMMXJUSA-N O=C1C2=C(OC(Cn3cc(-c4ccccc4)nn3)C2)c2ccccc2/C1=N/NC(=O)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MUWYRFXIYYYJTM-UHFFFAOYSA-N CC1(C)CC2=C(O1)C(=O)c1ccccc1C2=O chembl_34 4.5 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +DEEJIIJLPSYHMD-JWGURIENSA-N CC1(C)CC2=C(O1)/C(=N\NC(=O)c1ccncc1)c1ccccc1C2=O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PJWHOPKRRBUSDH-UHFFFAOYSA-N CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O chembl_34 3.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +QXIKYOWIZNTJSS-UHFFFAOYSA-N CC(C)CNS(=O)(=O)c1ccc(CN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +BSIDSFHFIPTNPX-UHFFFAOYSA-N CN(CCCCOc1ccc([N+](=O)[O-])cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 fungi +BJHATVOJVIMORR-UHFFFAOYSA-N CN(CCCCOc1cccc([N+](=O)[O-])c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 fungi +IZRVPXUUCNNJMO-UHFFFAOYSA-N CN(CCCCOc1ccccc1[N+](=O)[O-])CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 fungi +XIUAJWINJVZXDA-UHFFFAOYSA-N Cc1cccc(OCCCCN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +JRVRAPFQNSIBJC-UHFFFAOYSA-N Cc1ccc(OCCCCN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +FVAQEQAOWYTQQW-UHFFFAOYSA-N CN(CCCCOc1ccc(Cl)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 [] [] ['Alkaloids'] fungi +AVXOAZNQZRPAHR-UHFFFAOYSA-N Cc1ccc(OCCCN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +PELXUQUZCNFWIB-UHFFFAOYSA-N Cc1ccccc1OCCCN(C)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 [] [] ['Alkaloids'] fungi +SBGUDIJFGVJLHY-UHFFFAOYSA-N CN(CCCOc1ccc(Cl)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 [] [] ['Alkaloids'] fungi +NGKLFYCCQWNEOG-UHFFFAOYSA-N CN(CCCOc1ccccc1Cl)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 [] [] ['Alkaloids'] fungi +QEQCYIBMMZBKGI-UHFFFAOYSA-N CN(CCCOc1ccc(C(C)(C)C)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 [] [] ['Alkaloids'] fungi +DBYBFVDCDGABHQ-UHFFFAOYSA-N Cc1cccc(OCCCN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +QXVRYBARTCWASF-UHFFFAOYSA-N CN(CCCOc1ccc(F)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 [] [] ['Alkaloids'] fungi +SJZVGBXZOVOXJV-UHFFFAOYSA-N COc1ccc(OCCCN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +HBIBSGLTPOUXJU-UHFFFAOYSA-N CN(CCCOc1ccc([N+](=O)[O-])cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 fungi +WFEQYMDKVAVIGX-UHFFFAOYSA-N CN(CCCOc1cccc([N+](=O)[O-])c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 fungi +GDLIIHARZBJHOV-UHFFFAOYSA-N CN(CCCOc1ccccc1[N+](=O)[O-])CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 fungi +UYKFBMFGCGMBBH-UHFFFAOYSA-N CN(Cc1ccc(S(N)(=O)=O)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 [] [] ['Alkaloids'] fungi +PYYPTMOYMKNKEM-UHFFFAOYSA-N CCCNS(=O)(=O)c1ccc(CN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +ZTENIXPKPIBSFX-UHFFFAOYSA-N CC(C)NS(=O)(=O)c1ccc(CN(C)CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 9.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +UFXDBVWUCCBTIQ-UHFFFAOYSA-N CN(Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 [] [] ['Alkaloids'] fungi +UHRNITKELHZJIT-UHFFFAOYSA-N CCCc1ccc(NS(=O)(=O)c2ccc(CN(C)CC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +PAFPOEOPWQYYMG-UHFFFAOYSA-N CC(C)c1ccc(NS(=O)(=O)c2ccc(CN(C)CC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +UDZJLMTVAYRANE-UHFFFAOYSA-N CN(Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 fungi +BVXASZKTXKXBGS-UHFFFAOYSA-N CN(Cc1ccc(-c2ccc(C#N)cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.0 fungi +FRGKQPCKPMBLEN-UHFFFAOYSA-N C#CCN(Cc1ccccc1F)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +ZWMXMUIDHNUKBY-UHFFFAOYSA-N C#CCN(Cc1cccc(F)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +FNWCZZBUVDRQIM-UHFFFAOYSA-N C#CCN(Cc1ccc(F)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +PHFVFLAGPMDKKP-UHFFFAOYSA-N C#CCN(Cc1ccccc1Cl)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +WFUYNSDBGMIMTR-UHFFFAOYSA-N C#CCN(Cc1cccc(Cl)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +QDJQVXYUDKDKRL-UHFFFAOYSA-N C#CCN(Cc1ccc(Cl)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +JQTJAWCXIRDMBB-UHFFFAOYSA-N C#CCN(Cc1ccccc1Br)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +GXKGIDYHTAYJJJ-UHFFFAOYSA-N C#CCN(Cc1cccc(Br)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +GVFKTLMDRFOUJS-UHFFFAOYSA-N C#CCN(Cc1ccc(Br)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +GTVOYYCJPUSAIO-UHFFFAOYSA-N C#CCN(Cc1ccccc1C)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +DRCMDBQHWSKKLQ-UHFFFAOYSA-N C#CCN(Cc1cccc(C)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +QUGSCTIHJADWHO-UHFFFAOYSA-N C#CCN(Cc1ccc(C)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +NMVIWWLETYUJCQ-UHFFFAOYSA-N C#CCN(Cc1ccccc1C#N)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +OHAMWIVAXOUOHC-UHFFFAOYSA-N C#CCN(Cc1ccccc1[N+](=O)[O-])CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +DCXILSJGTJDULJ-UHFFFAOYSA-N C#CCN(Cc1cccc([N+](=O)[O-])c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +GJWXERQAKHDRRB-UHFFFAOYSA-N C#CCN(Cc1ccc([N+](=O)[O-])cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +SOABYFANBYJVTR-UHFFFAOYSA-N C#CCN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +LVPQRWIZEODDPI-UHFFFAOYSA-N CCN(Cc1cn(Cc2ccc(Cl)cc2)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +MEBXJRIUFSGWEJ-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cc(C2CC2)nn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +AQDLDAJEBDUFNK-UHFFFAOYSA-N CCCCOc1ccccc1N1CCN(CCc2nnn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)CC1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +SRFQLKNFEUGHMA-UHFFFAOYSA-N CCCCCCc1cnn(Cn2cc(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)n1 chembl_34 9.5 [] [] ['Alkaloids'] fungi +GCGUNSPVQBNHSB-UHFFFAOYSA-N Cc1cccc(-c2cn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)nn2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +FIQDWZOHDZXHJA-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cnc(SCc2cccc(Cl)c2)n1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +HZDRXSABNSGBCW-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cnc(SCc2ccccc2)n1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +UFXCLFGSDFPOEW-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cnc(SCc2ccc(Cl)cc2)n1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +GRYLZFASBATNPQ-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cnc(SCc2ccc(Cl)cc2Cl)n1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +GDUGYOASQFOXQY-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cnc(SCc2ccc(Cl)c(Cl)c2)n1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +SZWFYOYFYOPXCZ-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cnc(SCc2ccccc2F)n1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +IPQJFFXCDGRHCM-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cnc(SCc2cccc(F)c2)n1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +HTVKHZYHVOHCKW-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cnc(SCc2ccc(F)cc2)n1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +MWUGMBMKMVKMNK-UHFFFAOYSA-N OC(Cn1cncn1)(Cn1cnc(SCc2ccc(Br)cc2)n1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +NFLVVAULSLVUMH-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CSc2ncn(CC(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1 chembl_34 7.0 fungi +HUHABRBCARCNQS-UHFFFAOYSA-N OC(Cc1cn(CCOCc2ccc(Br)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +FYPSHQRHZIIIDS-OJIRSFDSSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](n5cc(CC(O)(Cn6cncn6)c6ccc(F)cc6F)nn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +OXIXVEOKCLZJDP-PCUVRPPRSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](n5cc(CC(O)(Cn6cncn6)c6ccc(F)cc6F)nn5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +OEEWIRSGPVYQIQ-XXXPAUGDSA-N C[C@H](CCCn1cc(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +XHXWCSUMIYQMDS-WOMXTJBFSA-N C[C@H](CCCn1cc(CC(O)(Cn2cncn2)c2ccc(F)cc2F)nn1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C chembl_34 6.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +WNJPDZARABONTG-UHFFFAOYSA-N OC(Cc1cn(C2CCCC2)nn1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MFYQMANFMDADGT-UHFFFAOYSA-N OC(Cc1cn(Cn2ncc(CC3CCCCC3)n2)nn1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 9.5 [] [] ['Alkaloids'] fungi +JTSKYRXGFIMVPQ-UHFFFAOYSA-N C#CCN(Cc1cccc(C#N)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +JNTNQORFTCKDOM-UHFFFAOYSA-N C#CCN(Cc1ccc(C#N)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +ITGYMXMCPVDDKM-UHFFFAOYSA-N C#CCN(Cc1ccc(OC)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +YGMKAUQOTXERFO-UHFFFAOYSA-N C#CCN(Cc1c(Cl)cccc1Cl)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +UZUJOEWPVQBPSI-UHFFFAOYSA-N C#CCN(Cc1ccc(Cl)cc1Cl)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 10.0 [] [] [] fungi +PJBZOZYIWSHWFB-UHFFFAOYSA-N CCN(Cc1cn(Cc2ccc(Cl)cc2Cl)nn1)CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +XKOLRHKVAPICGI-SKIFGBQVSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@H](C)N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 5.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +OCFHBZGBEGYYKO-KQYKORIISA-N CNCC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.0 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +VWRJXUFTRRNPHX-UBUHCVOMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)CN)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +CIQDULSGKRIAEC-MVWUUXCASA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.Cl chembl_34 5.0 6.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +QVSONKHKFBKQLS-XQQQKRMGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@@H](O)CO)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +NABDSFRUVBDJGJ-UTWYGUAVSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@H](C)NC(=O)[C@H](C)N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 4.0 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +CJJFIEZAKIJVEA-BUUMEZOISA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@@H](N)CCCCN)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +HCNJUIDCGQITEL-IMOHICRHSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@@H](N)[C@@H](C)O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +JOXFEINCJOTCIR-XQQQKRMGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@@H](N)CO)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +XKOLRHKVAPICGI-AKTKGLHISA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@@H](C)N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 6.0 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +INOYPNJXZOFAJN-KHAXWFRDSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)[C@@H]6CCCN6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +KQGJIIKHRNWLRF-KHAXWFRDSA-N CSCC[C@H](N)C(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +RSZFFKNNBIAHJU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[N+]4(CC3)CN3C(=N4)C(C(=O)O)=Cc4ccccc43)nc21.[Cl-] chembl_34 4.0 4.5 gram-negative +FKQSGHHTNYGAJO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+]4(CC3)CN3C(C)=CC(C)=C(C(=O)O)C3=N4)nc21.[Cl-] chembl_34 4.0 5.0 gram-negative +KFZLCRWFHLHRIY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+]4(CC3)CN3C(=N4)C(C(=O)O)=Cc4ccccc43)nc21.[Cl-] chembl_34 5.0 6.0 gram-negative +HDYDIQQUDVCQHB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+]4(CC3)CN3C(C)=CC(C)=C(C(=O)O)C3=N4)cc21.[Cl-] chembl_34 4.0 4.5 gram-negative +VYOADLJDDHLJCS-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+]4(CC3)CN3C(=N4)C(C(=O)O)=Cc4ccccc43)cc21.[Cl-] chembl_34 4.0 4.5 gram-negative +IMKNUYLSVGEIEC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+]4(CN5C(C)=CC(C)=C(C(=O)O)C5=N4)C(C)C3)c(F)c21.[Cl-] chembl_34 4.0 5.0 gram-negative +WFRBLEKZWIBPPX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+]4(CN5C(=N4)C(C(=O)O)=Cc4ccccc45)C(C)C3)c(F)c21.[Cl-] chembl_34 5.0 7.0 gram-negative +MEUBUAMODRBYKY-UHFFFAOYSA-N CC1=CC(C)=C(C(=O)O)C2=N[N+]3(CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CN12.[Cl-] chembl_34 4.0 5.0 gram-negative +GOHPUHYKHYWTBG-UHFFFAOYSA-N O=C(O)C1=Cc2ccccc2N2C[N+]3(CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)N=C12.[Cl-] chembl_34 5.5 6.0 gram-negative +QHUDOZSQHMAAON-YMWOCOALSA-N CC1=CC(C)=C(C(=O)O)C2=N[N+]3(CN12)[C@H](C)CN(c1c(F)c(N)c2c(=O)c(C(=O)O)cn(C4CC4)c2c1F)C[C@@H]3C.[Cl-] chembl_34 5.0 4.5 gram-positive +AGZRLYJFKVTQHO-RYXHXDQTSA-N C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)[N+]12CN1C(=N2)C(C(=O)O)=Cc2ccccc21.[Cl-] chembl_34 5.0 4.5 gram-positive +YIUAVNHKNCZMNJ-UHFFFAOYSA-N COc1c(N2CC[N+]3(CN4C(C)=CC(C)=C(C(=O)O)C4=N3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[Cl-] chembl_34 5.0 6.0 gram-negative +IETCVQKIXDKMRM-UHFFFAOYSA-N COc1c(N2CC[N+]3(CN4C(=N3)C(C(=O)O)=Cc3ccccc34)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[Cl-] chembl_34 4.5 5.0 gram-negative +SJLHRZCKZXXIRP-NWQNKCJBSA-N COc1c2c(cc(F)c1N1C[C@@H]3CCC[N+]4(CN5C(C)=CC(C)=C(C(=O)O)C5=N4)[C@@H]3C1)C(=O)C(C(=O)O)=CC2C1CC1.[Cl-] chembl_34 5.0 4.5 gram-positive +OMWDRKQXVYSQNM-YFVOZLQDSA-N COc1c2c(cc(F)c1N1C[C@@H]3CCC[N+]4(CN5C(=N4)C(C(=O)O)=Cc4ccccc45)[C@@H]3C1)C(=O)C(C(=O)O)=CC2C1CC1.[Cl-] chembl_34 5.0 4.5 gram-positive +DMHMKBSUVMWAJV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[N+]4(CC3)CN3C(C)=CC(C)=C(C(=O)O)C3=N4)nc21.[Cl-] chembl_34 4.0 gram-negative +YAEYBUZMILPYLT-UHFFFAOYSA-N O=C(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +UKVLTPAGJIYSGN-UHFFFAOYSA-N OC(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +WDFDJSRQMAZXEJ-RVDMUPIBSA-N O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +FXFSSWJZIOJMIQ-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KJGDUAWTIIHESA-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +LSELWZZUZNNKFM-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RXXHAMWHIRFZMW-UHFFFAOYSA-N CSc1ccc(C(=O)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +VSUAWZBJBXWCJN-UHFFFAOYSA-N CC(C)c1ccc(C(=O)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +VIJKFBUKBIEGCZ-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BXKSSVCKMLLPPH-UHFFFAOYSA-N CC(C)(C)c1ccc(C(=O)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.Cl chembl_34 4.0 [] [] [] fungi +RGFOIPVTWAKBMK-UHFFFAOYSA-N Cl.N#Cc1ccc(C(=O)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +FFHOMYCBLSDDPH-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cc2ccccc2[nH]1 chembl_34 6.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RLEQWGZCXIIECA-MLBSPLJJSA-N Cl.O=C(/C=C/c1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KXWMVBAPDAQWIG-UHFFFAOYSA-N CCc1ccc(C(=O)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +AJGCCNGXSAZFLT-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)C1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +WMMGRAMLLBZVMP-UHFFFAOYSA-N CC(C)(C)OC(=O)NCCCC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +HOSMRIRFVPIHKU-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +IIZIAIPGOZLZGH-UHFFFAOYSA-N COc1ccc(C(=O)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +DRIYGSVCKDXXKN-UHFFFAOYSA-N Cl.O=C(CCCc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +YYPKAJMQEQZSOS-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)C1CCCC1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +YQQRMEACGQAQAR-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +TWMUXWHTOKLELM-UHFFFAOYSA-N Cl.O=C(CCC(=O)c1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +ASKNBYCRTVTJRM-UHFFFAOYSA-N Cl.O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YWEPRSXSROZYBD-XETKNIPTSA-N Cl.O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 chembl_34 4.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] fungi +BMOQVNFKFLSKID-HCPJHKKFSA-N Cl.O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc2ccccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +XCPMOSSBXREJJB-WEMUOSSPSA-N O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 [] [] [] fungi +MFMDJMWKJXPIGF-LUINMZRLSA-N Cl.O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cc2ccccc2[nH]1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NRMVEFMVAWYAOM-LHLOQNFPSA-N CC(C)(C)c1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ILPKYGFMSQTMGH-HRKWZSCTSA-N Cl.O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +OYPUXCJCOOXJBA-XHMOQMQQSA-N CSc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.Cl chembl_34 5.5 [] [] ['Alkaloids'] fungi +GAABTGVODOBSON-UUWMJBOLSA-N CCc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +HELDHKRYBHTEHZ-HKOYGPOVSA-N N#Cc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +WPUNJXPSANMYGZ-YFZNFVDXSA-N Cl.O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IVYWRZVFYBZSPN-GDHRODDYSA-N Cl.O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 fungi +ZFAIADAZJAXOGJ-PTGBLXJZSA-N COc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MMWGRMZGSPLWFN-BVTYICJLSA-N O=C(/C=C/c1ccccc1)O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VCLDODOCSDRRBH-PTGBLXJZSA-N Cc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DNAIANJVVVKJQT-UDLBSFQBSA-N CC(C)c1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.Cl chembl_34 5.0 [] [] [] fungi +LBZNGGHKILKUHW-OQKWZONESA-N O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)C1CCCCC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VYWCNQMJMLVNRA-OQKWZONESA-N O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VOUKFOSPRWLZHA-ZFUDNRMFSA-N Cl.O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc2ccccc2n1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +IFGFJLIIPZQSFO-UHFFFAOYSA-N Cc1nc(-c2ccccc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(F)cc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KLSHMAASVXESJA-UHFFFAOYSA-N Cc1nc(-c2ccccc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FVANSXMCNYCJCI-UHFFFAOYSA-N Cc1ccc(-c2nc(C)c(-c3nn(-c4ccccc4)cc3-c3cn(Cc4ccccc4)nn3)s2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SRUKXWWDWQSKBX-UHFFFAOYSA-N Cc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccc(C)cc4)nc3C)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LJAUNLYEYBLJHR-UHFFFAOYSA-N Cc1ccc(-c2nc(C)c(-c3nn(-c4ccccc4)cc3-c3cn(Cc4ccc(Br)cc4)nn3)s2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VYLWJTGRUOQOSA-UHFFFAOYSA-N Cc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PKDLSBOIJDUDAP-UHFFFAOYSA-N Cc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(F)cc2)nn1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KHDXWVSPRDEJQT-UHFFFAOYSA-N Cc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +SYULSEMJSYAFJD-UHFFFAOYSA-N Cc1nc(-c2ccc(Cl)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BSFWUUYOHHIDOF-UHFFFAOYSA-N Cc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccc(Cl)cc4)nc3C)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AWFWPUNLFBWJGA-UHFFFAOYSA-N Cc1nc(-c2ccc(Cl)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(F)cc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YXCWQYZCZQAPRF-UHFFFAOYSA-N Cc1nc(-c2ccc(Cl)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MPBGJKAEHZIFTE-UHFFFAOYSA-N Cc1nc(-c2ccc(Br)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +TXTYIVCNKSPXCL-UHFFFAOYSA-N Cc1nc(-c2ccc(Br)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(F)cc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +KONOQLYEYYSXNX-UHFFFAOYSA-N Cc1nc(-c2ccc(Br)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Cl)cc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +HYAJIWKXLMTEFQ-UHFFFAOYSA-N Cc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccccc4)nc3C)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +FKSTWFCYOBHNEZ-UHFFFAOYSA-N Cc1nc(-c2ccccc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Cl)cc2)nn1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +RLLFAAATBRSNAN-UHFFFAOYSA-N Cc1ccc(-c2nc(C)c(-c3nn(-c4ccccc4)cc3-c3cn(Cc4ccc(F)cc4)nn3)s2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VCFPYSSQYALQFP-UHFFFAOYSA-N Cc1ccc(-c2nc(C)c(-c3nn(-c4ccccc4)cc3-c3cn(Cc4ccc(Cl)cc4)nn3)s2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +RUVQUMYTXKSXHS-UHFFFAOYSA-N Cc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +LEQQPXAOTXEWOU-UHFFFAOYSA-N Cc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Cl)cc2)nn1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +HNWDNXFSWDNJDC-UHFFFAOYSA-N Cc1nc(-c2ccc(Cl)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Cl)cc2)nn1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ABXGFULIVVWLMV-UHFFFAOYSA-N Cc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccc(Br)cc4)nc3C)nn2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +MQQOBSJIKIZGSY-UHFFFAOYSA-N COc1cc(-n2cc(C(=O)c3c(-c4ccccc4)nc4sccn34)nn2)cc(OC)c1OC chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CNJTWROSJDCGMU-UHFFFAOYSA-N COc1ccc(-n2cc(C(=O)c3c(-c4ccccc4)nc4sccn34)nn2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FLBPJGDEPGERQY-UHFFFAOYSA-N O=C(c1cn(-c2ccc(Cl)cc2)nn1)c1c(-c2ccccc2)nc2sccn12 chembl_34 5.5 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CWLUEMUFLOLUPC-UHFFFAOYSA-N O=C(c1cn(-c2ccc(F)cc2Br)nn1)c1c(-c2ccccc2)nc2sccn12 chembl_34 5.5 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +RRWLKUQQUUPMJM-UHFFFAOYSA-N O=C(c1cn(-c2ccc(Br)cc2)nn1)c1c(-c2ccccc2)nc2sccn12 chembl_34 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +LIBOWHOYJQWDLY-UHFFFAOYSA-N O=C(c1cn(-c2ccc(C(F)(F)F)cc2)nn1)c1c(-c2ccccc2)nc2sccn12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +JFBGMPPSYUPGMS-UHFFFAOYSA-N O=C(c1cn(-c2ccc(F)cc2)nn1)c1c(-c2ccccc2)nc2sccn12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +NCCXYAPTGWMMFA-UHFFFAOYSA-N COc1cc(-n2cc(C(=O)c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc(OC)c1OC chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NRTFOYLPLKTXIF-UHFFFAOYSA-N COc1ccc(-n2cc(C(=O)c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JWWVOYHTOFEGCM-UHFFFAOYSA-N O=C(c1cn(-c2ccc(Cl)cc2)nn1)c1c(-c2ccc(Cl)cc2)nc2sccn12 chembl_34 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +UMPMNPWPUZJHQE-UHFFFAOYSA-N O=C(c1cn(-c2ccc(F)cc2Br)nn1)c1c(-c2ccc(Cl)cc2)nc2sccn12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +UJKWNGZUVBWXRK-UHFFFAOYSA-N O=C(c1cn(-c2ccc(Br)cc2)nn1)c1c(-c2ccc(Cl)cc2)nc2sccn12 chembl_34 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +YETHWOLMFUSRGQ-UHFFFAOYSA-N O=C(c1cn(-c2ccc(C(F)(F)F)cc2)nn1)c1c(-c2ccc(Cl)cc2)nc2sccn12 chembl_34 5.0 5.0 ['Pyridine alkaloids', 'Pyrrole alkaloids'] ['Proline alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YCWODEXOUUFFJO-UHFFFAOYSA-N O=C(c1cn(-c2ccc(F)cc2)nn1)c1c(-c2ccc(Cl)cc2)nc2sccn12 chembl_34 5.0 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +IVAFMIIBXLVWCZ-UHFFFAOYSA-N COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3cc(OC)c(OC)c(OC)c3)nn2)cc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VOQJXPCRSMKFAM-UHFFFAOYSA-N COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(OC)cc3)nn2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +JWRGQBBGRGODLB-UHFFFAOYSA-N COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(Cl)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +NXJVPSCQLWXKJV-UHFFFAOYSA-N COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(F)cc3Br)nn2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OPALZSQBIBPWGV-UHFFFAOYSA-N COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(Br)cc3)nn2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +QQQNSFARSNXYCI-UHFFFAOYSA-N COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VETVNNZVTGORGT-UHFFFAOYSA-N COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(F)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +BTCPDIAQNPUSRF-MJPNWULPSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCCN3C(=O)/C(=N\NC(N)=S)c4ccccc43)cc12 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +VKCJRGGYSAWIIX-LLZINOMRSA-N CCO/N=C1\C(=O)N(CCCCCCOc2ccc3oc(-c4ccc(OC)cc4)c(C(=O)OCC)c3c2)c2ccccc21 chembl_34 5.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WQNPQVYZUJAXKG-BVNFUTIRSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCCN3C(=O)/C(=N\OC)c4ccccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XOZNDEVNUGTCFP-JTHRFTPNSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCCN3C(=O)/C(=N\NC(N)=S)c4cc(F)ccc43)cc12 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +TVTIUHCVSIHUIV-GXVXDJONSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCCN3C(=O)/C(=N\OC)c4cc(F)ccc43)cc12 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OFQXMDRHYZQLTG-BNIPGBBVSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCN3C(=O)/C(=N\OC)c4cc(F)ccc43)cc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DAEWVPKNGVHTEK-IYOYZZHUSA-N CCO/N=C1\C(=O)N(CCCCOc2ccc3oc(-c4ccc(OC)cc4)c(C(=O)OCC)c3c2)c2ccccc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NKONJAYVHSIZKX-BLCKFSMSSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCN3C(=O)/C(=N\OC)c4ccccc43)cc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VBEWDGGAOCNSNK-BLCKFSMSSA-N CCO/N=C1\C(=O)N(CCCOc2ccc3oc(-c4ccc(OC)cc4)c(C(=O)OCC)c3c2)c2ccccc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +INUPLSURYZKFJQ-QVTSOHHYSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCN3C(=O)/C(=N\OC)c4ccccc43)cc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MXXMGYKHQZYGLQ-BXVZCJGGSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCN3C(=O)/C(=N\OC)c4ccccc43)cc12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZTWIRCGLRGOHNV-IYOYZZHUSA-N CCO/N=C1\C(=O)N(CCCOc2ccc3oc(-c4ccc(OC)cc4)c(C(=O)OCC)c3c2)c2ccc(OC)cc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +XECLURDESRMZDQ-BLCKFSMSSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCN3C(=O)/C(=N\OC)c4cc(OC)ccc43)cc12 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FVRYIRUJBQAOPK-QVTSOHHYSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCN3C(=O)/C(=N\OC)c4cc(OC)ccc43)cc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JCSMMVZFBDLKCP-IYOYZZHUSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCN3C(=O)/C(=N\OC)c4ccccc43)cc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GJBZMGQTVQCUPJ-BLCKFSMSSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCCN3C(=O)/C(=N\O)c4ccccc43)cc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CKHQPEJBQZAZIK-LLZINOMRSA-N CCO/N=C1\C(=O)N(CCCCCOc2ccc3oc(-c4ccc(OC)cc4)c(C(=O)OCC)c3c2)c2ccc(OC)cc21 chembl_34 7.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PXTWRMCZGSENJW-MJPNWULPSA-N CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(OCCCCCCN3C(=O)/C(=N\OC)c4cc(F)ccc43)cc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CYSATNXTAVOMBN-GXVXDJONSA-N CCO/N=C1\C(=O)N(CCCCCOc2ccc3oc(-c4ccc(OC)cc4)c(C(=O)OCC)c3c2)c2ccc(F)cc21 chembl_34 8.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MOPTXRFAQBGWTC-BNIPGBBVSA-N CCO/N=C1\C(=O)N(CCCCOc2ccc3oc(-c4ccc(OC)cc4)c(C(=O)OCC)c3c2)c2ccc(F)cc21 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UJHSZQCWPYBXFO-MDVFONAFSA-N CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCCCCN3C(=O)/C(=N\OC)c4cc(F)ccc43)cc12 chembl_34 8.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NMTAMLNLHJAFED-MXNGAVTRSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCCCCN3C(=O)/C(=N\OC)c4cc(F)ccc43)cc12 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AKSZFYOKTACQJH-UHFFFAOYSA-N O=C(O)c1ccc(NCN2CCNCC2)cc1 chembl_34 3.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +XEEQGYMUWCZPDN-DOMZBBRYSA-N O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XEULTWOBQMQZND-GJBTUUQQSA-N OC(c1cc(C2C[C@H]3CC[C@@H]2CC3)nc2c(Cl)c(Cl)ccc12)C1CCCCN1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HGLFGUZSTAYHRO-WJQBNGMASA-N CC[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OCc3ccccc3)cc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WOIJMXKIXUYUJK-IRBZQWRBSA-N CC=C1C[N@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC3CCC3)cc12 chembl_34 5.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +SUWZHLCNFQWNPE-LATRNWQMSA-N CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VBKQRUUVDAWDIP-GXIKEYOTSA-N C/C=C1/CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc12 chembl_34 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SDDSINYBAMSYTK-KJCUYJGMSA-N CC(C)[C@@H]1O/C(=C/C(=O)CCCCCc2ccccc2)NC1=O chembl_34 5.5 4.0 [] [] ['Polyketides'] gram-positive +CCGROBCBGOSSNB-KGZWWPETSA-N COc1ccc(OC)c(CCC(=O)/C=C2\NC(=O)[C@H](C(C)C)O2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LGUVQOUOGULBER-HNRFISLBSA-N CC(C)[C@@H]1O/C(=C/C(=O)CCc2ccc(F)cc2)NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QGAZSAUZUBPLOJ-HNRFISLBSA-N CC(C)[C@@H]1O/C(=C/C(=O)CCc2ccc(Cl)cc2)NC1=O chembl_34 6.0 4.0 [] [] [] gram-positive +UGANDDANJYFMDR-HNRFISLBSA-N CC(C)[C@@H]1O/C(=C/C(=O)CCc2ccc(Br)cc2)NC1=O chembl_34 6.0 4.0 [] [] [] gram-positive +INRBKUJMKRXRJN-HNRFISLBSA-N CC(C)[C@@H]1O/C(=C/C(=O)CCc2ccc(C(F)(F)F)cc2)NC1=O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LTYKXUJKSQSXJR-WQJNHMDYSA-N CC(C)[C@@H]1O/C(=C/C(=O)CCc2ccc(C(C)(C)C)cc2)NC1=O chembl_34 6.5 [] [] [] gram-positive +FEXYOVRHXIYTOZ-KMPOOHAWSA-N Cc1ccc(CCC(=O)/C=C2\NC(=O)[C@H](C(C)C)O2)cc1 chembl_34 5.0 [] [] [] gram-positive +CNFNCDCTTSCBPL-IPJDOKCGSA-N CC(C)[C@@H]1O/C(=C/C(=O)CCc2ccccc2)NC1=O chembl_34 5.0 4.0 [] [] [] gram-positive +VBWDOEGLTKHXJB-CYIWUNGXSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2cc(F)c(F)c(F)c2)NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FQMKOLSPZUYAMX-GUNGLEHYSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2cc(F)ccc2F)NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LYMRJCUQLHCAOG-LRQZKABGSA-N COc1ccc(OC)c(CC(=O)/C=C2\NC(=O)[C@H](C(C)C)O2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CUWRVTGGHSBJQY-LRQZKABGSA-N Cc1ccc(C)c(CC(=O)/C=C2\NC(=O)[C@H](C(C)C)O2)c1 chembl_34 5.0 [] [] [] gram-positive +IWWGONSXMDNEIJ-CZAWJFPGSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2cccc(Br)c2)NC1=O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-positive +DZQZZTKDEYOPOI-CZAWJFPGSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccccc2Br)NC1=O chembl_34 5.0 [] [] [] gram-positive +OEDBGFONFSNLKQ-CZAWJFPGSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(OC(F)(F)F)cc2)NC1=O chembl_34 6.0 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +BOHHLPMMBCBICL-ACSPXDACSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(-c3ccccc3)cc2)NC1=O chembl_34 7.0 5.5 [] [] [] gram-positive +GTYSXDKDPIPJEE-NHXNDTTKSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(C#N)cc2)NC1=O chembl_34 5.0 gram-positive +KELDKRYBPUTKDX-CZAWJFPGSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc([N+](=O)[O-])cc2)NC1=O chembl_34 4.5 gram-positive +HLSNRXPROIEMFT-CZAWJFPGSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(C(F)(F)F)cc2)NC1=O chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +XSXABZWOZGPURR-YTBHAWNYSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(C(C)(C)C)cc2)NC1=O chembl_34 5.5 [] [] [] gram-positive +MOJTUKGRNRYTHI-SSUFTNFISA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccccc2)NC1=O chembl_34 5.5 5.0 [] [] ['Amino acids and Peptides'] gram-positive +NUKDRYNZAPGGAS-HNRFISLBSA-N Cc1ccc(CC(=O)/C=C2\NC(=O)[C@H](C(C)C)O2)cc1 chembl_34 5.5 4.0 [] [] [] gram-positive +RWBOISUMDXMAKR-CZAWJFPGSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(Cl)cc2)NC1=O chembl_34 6.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +XZCUTJYNUBTXLH-CZAWJFPGSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(F)cc2)NC1=O chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +DHMLMWIOVSAUFC-CZAWJFPGSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(Br)cc2)NC1=O chembl_34 6.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +FVQKAGAGEXLLSE-STTHAQSSSA-N CCCCCCCCCC(=O)/C=C1\NC(=O)[C@H](C(C)C)O1 chembl_34 6.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +XGEMKICKSNKNPF-CZAWJFPGSA-N CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(N)cc2)NC1=O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-positive +JOXMICZHYUYJJD-IUKJTPATSA-N CCCCCCCCCCCCC[C@@H](CC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O)OC(=O)C[C@H](C)CC(=O)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +IDKBSYZJTHLMLI-IUKJTPATSA-N CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)C[C@@H](C)CC(=O)O[C@@H](CCCCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N(C)[C@@H]2C(=O)O)[C@@H]1OC chembl_34 6.0 4.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +CJMJNPTZWKBBLF-YCQFIFDDSA-N CCCCCCCCCCCC[C@@H](CC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O)OC(=O)C[C@H](C)CC(=O)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +LJDLGVAITHKMOC-ZTOYVVGFSA-N CCCCCCCCCCC[C@@H](CC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O)OC(=O)C[C@H](C)CC(=O)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +PKWIDCLNQMPNGI-ZTOYVVGFSA-N CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)C[C@@H](C)CC(=O)O[C@@H](CCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N(C)[C@@H]2C(=O)O)[C@@H]1OC chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +LEJRHWXVWGXDKU-KZVACAGRSA-N NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +QSJFXZSTIROSSO-SGFXMKMNSA-N NC[C@H]1O[C@@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)n2cc(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +SKKXVFSDMHRNAZ-DAYKWFGCSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1[C@@H](C(=O)N(C)C)[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)ON1CCCN chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BHEKJLQHOZRPCP-BRNUGZIOSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C(N)=O)[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)ON1CCCN chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +VFJGCWFXYDPOCU-AIJGECTBSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCN[C@@H]([C@@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1 chembl_34 4.0 4.0 ['Piperidine alkaloids', 'Pyrimidine nucleos(t)ides'] ['Lysine alkaloids', 'Nucleosides'] ['Alkaloids', 'Carbohydrates'] gram-positive +VFJGCWFXYDPOCU-UPSHJUPLSA-N CCCCCCCCCCCCCCCC(=O)N[C@H]1CCN[C@H]([C@@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1 chembl_34 5.0 4.0 ['Piperidine alkaloids', 'Pyrimidine nucleos(t)ides'] ['Lysine alkaloids', 'Nucleosides'] ['Alkaloids', 'Carbohydrates'] gram-positive +VFJGCWFXYDPOCU-RSVYTFRVSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1 chembl_34 5.0 4.0 ['Piperidine alkaloids', 'Pyrimidine nucleos(t)ides'] ['Lysine alkaloids', 'Nucleosides'] ['Alkaloids', 'Carbohydrates'] gram-positive +VFJGCWFXYDPOCU-LRYKTNJVSA-N CCCCCCCCCCCCCCCC(=O)N[C@H]1CCN[C@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1 chembl_34 5.0 4.0 ['Piperidine alkaloids', 'Pyrimidine nucleos(t)ides'] ['Lysine alkaloids', 'Nucleosides'] ['Alkaloids', 'Carbohydrates'] gram-positive +CBUVIFXBYVRAQL-IPAZXYSCSA-N CCCCCCCCCCCC(=O)N[C@@H]1CCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1 chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +IIQGBRIMXJLCKY-IPQOIIBQSA-N CCCCCCCCCCCCCC(=O)N[C@@H]1CCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1 chembl_34 5.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +WTYABPDNVMPMED-DWRULWLVSA-N CCCCCCCCC(CCCCCCCC)C(=O)N[C@@H]1CCN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +WWRSYWFGIFCJCQ-SYLOVDEKSA-N CCCCCCCCCCCCCCCC(=O)NC[C@@H]1C[C@H]2[C@@H](C(=O)N1CCCNC(=N)N)[C@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 3.5 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +RQVDLVWYEOCAJE-KDHSHZOVSA-N CCCCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1 chembl_34 5.0 4.0 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +KIJIAZHWTIZXMV-BRLZVDOZSA-N CCCCCCCCCCCCCCCCC[C@@H]1CN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YHDSTBXXZLKRQU-ZDJXJEJPSA-N NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-positive +GXQNYHSWINWJPX-BDRYGRRRSA-N NC[C@H]1O[C@@H](O[C@@H](c2cn(Cc3ccc(COc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-positive +ATWVCNSBEXAUNR-UJXKYUOASA-N CCCCCCCCCCn1cc(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nn1 chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +FTGNYFMQIUHESL-VFZFMDEVSA-N CCCCCCCCCCc1cn(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nn1 chembl_34 4.5 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +BXIHCWOUEXYVFX-JOUCFGCLSA-N NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCc3ccccc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 4.0 5.0 [] [] [] fungi +SRYICSVYCWBKOC-SHZCGIDUSA-N NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCCCc3ccccc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BFQARAORPOXDHX-BQKAZMJOSA-N NC[C@H]1O[C@@H](O[C@@H](Cc2cn(Cc3ccc(COc4ccc(C(=O)c5ccccc5)cc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 4.0 [] [] [] gram-positive +GYXPLPKVEMRZIW-VSUYVWOUSA-N NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +BHEKJLQHOZRPCP-ADSXMZJJSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C(N)=O)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)ON1CCCN chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +SKKXVFSDMHRNAZ-CRRMOEHHSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H](C(=O)N(C)C)[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)ON1CCCN chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DTSKXPSRLKLWSF-SYKOMIPDSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NC[C@@H]1C[C@H]2[C@@H](C(=O)N1)[C@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 4.5 ['Lipopeptides'] ['Oligopeptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +PZRKYSJFTTWMSN-TUDDDDPHSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NC[C@@H]1CC[C@H]2[C@@H](C(=O)N1)[C@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +DWBUAGJHYFCQGX-RJPRYTIYSA-N CCCCCCCCCCCCCCCC(=O)NC[C@@H]1CC[C@H]2[C@@H](C(=O)N1CCCNC(=N)N)[C@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +DTSKXPSRLKLWSF-GKSGCSNZSA-N CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NC[C@@H]1C[C@@H]2[C@H](C(=O)N1)[C@@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +WWRSYWFGIFCJCQ-WWWFVEKESA-N CCCCCCCCCCCCCCCC(=O)NC[C@@H]1C[C@@H]2[C@H](C(=O)N1CCCNC(=N)N)[C@@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +ROHBTUPIYGJPGX-RBGOYLBSSA-N CCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +DKBQGWVYSSMRJH-CIMROAGMSA-N CCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +RXJKGIIIJQXRCJ-FYYROUALSA-N CCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +SELOAYPQGAEPGX-UAJUDMINSA-N CCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +PUULMHLPUIOXCN-SETRZRBVSA-N CCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 4.5 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +MEBXMXYRBXSSLY-KDHSHZOVSA-N CCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 6.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +FLYBHFJJUPDRKQ-KNFXDKOPSA-N CCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +USBCRGSIUDLQJF-AFHNBZIUSA-N CCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 4.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +SIACOEUIZYWWIL-BMBCOVQSSA-N CCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 6.0 4.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +RWVZAMNPIKGENY-HLQQGECJSA-N CCCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FWAHERMREHESPN-HCEBDGBFSA-N CCCCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CUMMTYATHGDELG-MHLRVSCMSA-N CCCCCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DMRMBJKGSYWLAU-LNXMXQEDSA-N CCCCCCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FLCAAYGIRMWOOG-VWDONFBDSA-N CCCCCCCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 6.0 [] [] ['Alkaloids'] acid-fast +VZJOSPBLXPIIGI-ZMJKTLQGSA-N CCCCCCCCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 6.0 [] [] ['Alkaloids'] acid-fast +LLQYGBZXEULGDC-SROWIPSXSA-N CCCCCCCCCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IKRVISPZYRTXHB-JYLSRDASSA-N CCCCCCCCCCCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +NOMWWFNMQJFZMM-QARYHURJSA-N CCCCCCCC/C=C/CCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 6.0 [] [] ['Alkaloids'] acid-fast +DHIBJKQVLNIKTC-AFHNBZIUSA-N CN1C(=O)[C@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N(C)CC=C1C(=O)NC1CCCCCCCCCCC1 chembl_34 5.0 6.0 [] [] [] acid-fast +SJVUDZYDONZYBG-UAJUDMINSA-N CCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1 chembl_34 5.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +PULNQCXFHQKJRG-AFHNBZIUSA-N CCCCCCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1 chembl_34 5.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +LHPDUCYYZCDEIF-BMBCOVQSSA-N CCCCCCCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1 chembl_34 5.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +VFBIGODURJJDFK-SROWIPSXSA-N CCCCCCCCCCCCCCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1 chembl_34 5.0 6.0 [] [] [] acid-fast +GIMVEPLDJNFFMQ-KDHSHZOVSA-N CCCCOc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1 chembl_34 6.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +VCOBFNWTMBASSV-BMBCOVQSSA-N CCCCCCCOc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1 chembl_34 5.0 6.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +GCTOJWGEFUKHAH-AFHNBZIUSA-N CN1C(=O)[C@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N(C)CC=C1C(=O)Nc1ccc(C2CCCCC2)cc1 chembl_34 4.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +MYBYZQBVWTZGOL-PDOCFUPESA-N CCCCCCCCCCOC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +PWOHTTZMPKBOMM-REFHBTEXSA-N C=CCCCCCCCCCOC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 6.0 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +SXOGHKXYSHPQCV-DRVWKZISSA-N CCCCCCCCCCCCCOC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.0 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +OZQFFDSTBHAPFS-WNZRTGSMSA-N CC/C=C/CCCCCCCCCCOC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 5.5 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +ITSKDVGKUARPDH-PQNYSNDFSA-N CCCCCCCCCCCCCCCCCCOC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C chembl_34 4.5 5.5 [] [] ['Alkaloids'] acid-fast +BDRMYGAIVVGVOW-SETRZRBVSA-N CCCCc1ccc(NC(=O)C2=CCN[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1 chembl_34 4.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +GERCPLXZNIROKC-PUWYXTMPSA-N CCCCCCCCCCCCCCCCC[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KIJIAZHWTIZXMV-PIBSJNNQSA-N CCCCCCCCCCCCCCCCC[C@H]1CN[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DYAAYUHXHIANGW-SNGHACBSSA-N CCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@H](N)CCCCN)CCCNC(=O)[C@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SUYFMSUPJIRBPH-TZJNLSHXSA-N CCCCCCCC(=O)N(CCCNC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)CCCNC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JZAFPHQRSBYBOA-PHRONXMNSA-N CCCCCCN(Cc1ccc(-c2ccc(CN(CCCCCC)C(=O)[C@@H](N)CCCCN)cc2)cc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +AHDOQZPKGFSWFM-UHFFFAOYSA-N NC(=O)c1ccc(CNC(=O)c2cc(-c3cccc(Cl)c3)on2)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +WHHNOICWPZIYKI-IBTYICNHSA-M CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.[Na+] chembl_34 5.0 gram-negative +RPCCZGKJINDTCQ-GEMLJDPKSA-M CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(OS(=O)(=O)[O-])C2=O.[Na+] chembl_34 5.0 gram-negative +BLTSVYVGKZBXFA-LEUCUCNGSA-M CC1=C[C@@H](CO)N2C[C@@H]1N(OS(=O)(=O)[O-])C2=O.[Na+] chembl_34 4.0 gram-negative +MESMTBQWXZVDNA-LEUCUCNGSA-M CC1=C[C@@H](C#N)N2C[C@@H]1N(OS(=O)(=O)[O-])C2=O.[Na+] chembl_34 4.5 gram-negative +DFFVJNWUKHDODC-MEHWWPQUSA-N Cn1cc(/C=C2/C(=O)N3C(C(=O)O)=CS[C@H]23)nn1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MTWPLQHFTHLASQ-XKKUMHBKSA-N C[C@@H](O)[C@H](N)C(=O)NC/C=C/Cn1cnc2cc(Br)c(Cl)cc2c1=O chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YXMAQAPNMNRQQB-XKKUMHBKSA-N C[C@@H](O)[C@H](N)C(=O)NC/C=C/Cn1cnc2cc(Cl)c(Cl)cc2c1=O chembl_34 4.0 5.0 [] [] [] gram-negative +LVASCWIMLIKXLA-CABCVRRESA-N O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OIYFPOOZLADOLC-SFTDATJTSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cl)ccc1Cl)B(O)O chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DOAKLVKFURWEDJ-YUPGMTDISA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BXDXVBMOZXAOFW-YTHFAWDVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CFOGVTCGRULYQH-DCIDVHAPSA-N CCCCCCCCCC(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YCFWBJIKTNNMNL-YTHFAWDVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2NC)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FMQFJMIWKGENIQ-UYCFALESSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C chembl_34 5.0 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WSMBKIMIWUBTPI-UYCFALESSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C chembl_34 5.0 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NOOJQSMJIKAXLI-UYCFALESSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C chembl_34 5.0 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +YJLPJIIEKRHGCZ-BSKMCBOLSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C chembl_34 5.0 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NASFUAZRQIPTMD-FHAKINSOSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C chembl_34 5.0 5.0 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LHSTXEXGMBXZOA-FHAKINSOSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCC[C@@H](CN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCCC[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C chembl_34 5.0 5.0 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +APNBLWPZBMOUQO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2c3c(nn2-c2ccccc2)-c2ccccc2C3)cc1 chembl_34 4.0 4.0 4.0 fungi +ZZWVZCPDVJDKGF-UHFFFAOYSA-N Clc1ccc(-c2nn(-c3ccccc3)cc2-c2c3c(nn2-c2ccccc2)-c2ccccc2C3)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +SVYYHXCKVVRZOG-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2c3c(nn2-c2ccccc2)-c2ccccc2C3)cc1 chembl_34 4.0 4.0 4.0 fungi +DONIDAWWNRZBJD-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-c2c3c(nn2-c2ccccc2)-c2ccccc2C3)c1 chembl_34 4.0 4.0 4.0 fungi +BOBFFQMHFKMQOQ-UHFFFAOYSA-N Clc1ccc(-c2c3c(nn2-c2ccccc2)-c2ccccc2C3)cc1 chembl_34 4.0 [] [] [] fungi +YBGDFSNTQAQYRD-UHFFFAOYSA-N Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PLMWPEOFSCNRTJ-HBYGRHMLSA-N Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3C[C@@H]4[C@@H](N)[C@@H]4C3)nc2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GXYOTELGQMRTLW-YRWFTTLQSA-N Nc1ncc2cc(-c3c(Cl)cccc3-c3ccncc3)c(N3C[C@@H]4[C@@H](N)[C@@H]4C3)nc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FNLUSGXVZGXSSY-IGOJGBNBSA-N COc1ncc(-c2cccc(Cl)c2-c2cc3cnc(N)nc3nc2N2C[C@@H]3[C@@H](N)[C@@H]3C2)cc1F chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CINSALQQASTTDE-QWHZDKJVSA-N Cc1ncc(-c2cccc(Cl)c2-c2cc3cnc(N)nc3nc2N2C[C@@H]3[C@@H](N)[C@@H]3C2)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SLZBWLWZNBWUBK-QWHZDKJVSA-N CC(C)COc1cccc(Cl)c1-c1cc2cnc(N)nc2nc1N1C[C@@H]2[C@@H](N)[C@@H]2C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JSOMOZXPIOLBHE-UHFFFAOYSA-N NC(=O)C1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +MHYOCBRKSCIZIF-UHFFFAOYSA-N Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CCC(CO)C3)nc2n1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +DDGCOUGGFHSAHI-UHFFFAOYSA-N Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CCC(N)(CO)C3)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YKGUBQDSTHRASN-UHFFFAOYSA-N NCC1(F)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +ZNCBLNKUOFDECU-UHFFFAOYSA-N NCC1(O)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +ANABJNVAYVFJHB-UHFFFAOYSA-N NCC1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +BKFNWKONKFIXTJ-UHFFFAOYSA-N NCC1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)CC1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +PGVJESMCPBRKFE-UHFFFAOYSA-N Nc1ncc2cc(-c3ccccc3-c3cccnc3)c(N)nc2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XATKDWNHLXUCPF-UHFFFAOYSA-N Nc1ncc2cc(-c3c(Cl)cccc3-c3cccnc3)c(N)nc2n1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +BDEVPIKECQVERM-UHFFFAOYSA-N COc1ccc(-c2cccc(Cl)c2-c2cc3cnc(N)nc3nc2N)cn1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +DHTUFHASLQFUIC-UHFFFAOYSA-N CC(C)COc1cccc(Cl)c1-c1cc2cnc(N)nc2nc1N chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HVHSJCXSXVCTSR-YRWFTTLQSA-N Nc1ncc2cc(-c3c(Cl)cccc3-c3cccnc3)c(N3C[C@@H]4[C@@H](N)[C@@H]4C3)nc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GKNCCSYPASYORX-UHFFFAOYSA-N Nc1ncc2cc(-c3ccccc3-c3ccccc3)c(N)nc2n1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +DCEHSZHMKGBNHS-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)C1=O chembl_34 5.0 ['Dimeric phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +WVTKBKWTSCPRNU-KYJUHHDHSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 chembl_34 4.5 7.0 ['Isoquinoline alkaloids', 'Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +IIQSJHUEZBTSAT-VMPREFPWSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 chembl_34 4.5 ['Isoquinoline alkaloids', 'Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RATMHCJTVBHJSU-UHFFFAOYSA-N COc1ccc2c(c1OC)C(O)N(C)c1c-2ccc2cc3c(cc12)OCO3 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +LTTXCCAWQJUXMJ-WGDLNXRISA-N COc1cc(OC)c(C2COc3c(cc(/C=C/C(=O)c4ccco4)c4c3C=CC(C)(C)O4)C2)cc1/C=C/C(=O)c1ccco1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JUASZGNNULZOET-UHFFFAOYSA-N C=C(C)C1Cc2c(cc(OC)c3[nH]c4ccccc4c23)C(=O)O1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ATUFVWNZFJNESP-CMDGGOBGSA-N C=C(C)/C=C/c1c(C(=O)OC)cc(O)c2[nH]c3ccccc3c12 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BSHMDTVYLXOLES-VBRHMGKLSA-N CC1=C[C@H]2c3c(O)c(O)c4oc5cc(O)cc(O)c5c(=O)c4c3[C@H](c3cc(O)c(O)c4oc5cc(O)cc(O)c5c(=O)c34)[C@H]2C(C)(C)C1 chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +CXKCTYWAQUUMQZ-RUDMXATFSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=C2/SC(=O)NC2=O)cc1Br chembl_34 5.0 [] [] [] gram-positive +AOKYDSPXNTXXRZ-AWEZNQCLSA-N C=CCNc1nc(C)c(C2=NN(C(N)=S)[C@H](c3ccc(Cl)cc3)C2)s1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CRONJZSYUYGJDK-UHFFFAOYSA-N Fc1ccc(-c2cn(Cc3csc(-c4ccccc4)n3)nn2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +VZAYQLZISZPNJY-UHFFFAOYSA-N O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RDWJZBHFYQILCP-UHFFFAOYSA-N O=C(NC1CCCCC1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OYSSRZMGKIFYKX-UHFFFAOYSA-N O=C(Nc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YFEVQIYXPKSBAM-UHFFFAOYSA-N O=C(NCc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZWOPEPBHRQYOEA-UHFFFAOYSA-N O=C(NCCc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 chembl_34 6.0 [] [] [] acid-fast +FAWXQMQYEQKBDS-UHFFFAOYSA-N O=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 chembl_34 5.5 [] [] [] acid-fast +DVHVTOHZANXYRE-UHFFFAOYSA-N O=C(NC1CCCCC1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JUKDHVZDSDRQER-UHFFFAOYSA-N O=C(Nc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AXOQXPSPHRGBKJ-UHFFFAOYSA-N O=C(NCc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HWQQEONKAWJXGW-UHFFFAOYSA-N O=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cc1 chembl_34 6.0 [] [] [] acid-fast +BUVKHQRPBPIGLH-UHFFFAOYSA-N O=C(NC1CCCCC1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 chembl_34 5.5 [] [] [] acid-fast +VTVQPJOLXIVOPB-UHFFFAOYSA-N O=C(Nc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AUTHNFPLBCPSSA-UHFFFAOYSA-N O=C(NCc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZSQXPGCCRAIFSY-UHFFFAOYSA-N O=C(NCCc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 chembl_34 6.0 [] [] [] acid-fast +KLTKPJPIBUWSMF-UHFFFAOYSA-N O=C(NC1CCCCC1)Oc1ccccc1C(=O)Nc1ccccc1 chembl_34 5.0 [] [] [] acid-fast +WTBDWGVQRUQOGB-UHFFFAOYSA-N O=C(Nc1ccccc1)Oc1ccccc1C(=O)Nc1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QWKOSGDZUIEDMN-UHFFFAOYSA-N O=C(NCc1ccccc1)Oc1ccccc1C(=O)Nc1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HANKULFHENXADH-UHFFFAOYSA-N O=C(NCCc1ccccc1)Oc1ccccc1C(=O)Nc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BXXSYRAAUKGOPV-UHFFFAOYSA-N O=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccccc1C(=O)Nc1ccccc1 chembl_34 4.0 [] [] ['Terpenoids'] acid-fast +YZZBJUFFVDRABG-UHFFFAOYSA-N O=C(NC1CCCCC1)Oc1ccc(Cl)cc1 chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +LKLGOVKMZSSNCC-UHFFFAOYSA-N O=C(Nc1ccccc1)Oc1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BIZHAMPPXXHFQK-UHFFFAOYSA-N O=C(NCc1ccccc1)Oc1ccc(Cl)cc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FUPQGUPBGVPQNP-UHFFFAOYSA-N O=C(NCCc1ccccc1)Oc1ccc(Cl)cc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VLMMDHHUMBBJTH-UHFFFAOYSA-N O=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)cc1 chembl_34 4.0 [] [] [] acid-fast +WZCRRGZLOAUQFX-UHFFFAOYSA-N O=C(NCCc1ccccc1)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cc1 chembl_34 6.0 [] [] [] acid-fast +RDVBOBZIWATPFQ-UHFFFAOYSA-N O=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1 chembl_34 6.0 [] [] [] acid-fast +QIJHLPGRUMLAFI-KEBDBYFISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CC(O)C3)cc2)nc1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IDQZNGQHZFGCJQ-CIAFOILYSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCC3)cc2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UAGRRJRBSCUIMV-SRZZPIQSSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(-n3ccnc3)cc2)nc1C chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XJJSOTZPTFNTDN-LPYMAVHISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCCC3)cc2)nc1C chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZIIBMOUPKYUTJD-OEAKJJBVSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCCC3C)cc2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SXAPZIIIDLEMJO-OEAKJJBVSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCC(C)C3)cc2)nc1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JQEBXQOSUGNIEW-OEAKJJBVSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCC(C)CC3)cc2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ATEARKCGLDPRLU-LPYMAVHISA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCN(C)CC3)cc2)nc1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FNROTTWBNQTDQO-FSJBWODESA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCC(Br)CC3)cc2)nc1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CNSFADZTBJACLF-CIAFOILYSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCSCC3)cc2)nc1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +USJMGYSUPVEHBO-BUVRLJJBSA-N C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCCCCC3)cc2)nc1C chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MDVKTEDZUZJOKD-UHFFFAOYSA-N S=C(Nc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)C1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ATXFSEADNFDACB-UHFFFAOYSA-N FC(F)(F)Oc1ccc(NC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GQFLTALNVBTKES-UHFFFAOYSA-N FC(F)(F)c1ccc(NC(=S)N2CCc3c([nH]c4ccc(Cl)cc34)C2)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WFMGFSFACBPQEQ-UHFFFAOYSA-N Clc1ccc2nc(N3CCc4c([nH]c5ccc(Br)cc45)C3)sc2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FRZKINPVKRHBHI-UHFFFAOYSA-N FC(F)(F)Oc1ccc2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WDWYVYJFNYJIQZ-UHFFFAOYSA-N Clc1ccc2[nH]c3c(c2c1)CCN(c1nc2cccc(Cl)c2s1)C3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AXIGBMQYVICBSZ-UHFFFAOYSA-N Clc1cc(Cl)c2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CETDQLUQNLSLMO-UHFFFAOYSA-N Clc1ccc2[nH]c3c(c2c1)CCN(c1nc2c(Cl)c(Cl)c(Cl)cc2s1)C3 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TVNHFIFHIZNSCF-UHFFFAOYSA-N NCCOc1cc(Cl)c2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTUCJGXVIVVFCI-UHFFFAOYSA-N Cl.NCC(=O)Nc1cc(Cl)c2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VQWSWFGGQNWUKL-UHFFFAOYSA-N FC(F)(F)c1cc(Br)cc2sc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)nc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DWFSMCMJLFVKRP-UHFFFAOYSA-N Cl.Nc1cc(C(F)(F)F)c2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LMLBUSOCTXUQLQ-UHFFFAOYSA-N Cl.NCCNc1cc(C(F)(F)F)c2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BYJDTHPWMFKQDG-UHFFFAOYSA-N O=C(O)C1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SULILXSTZJFHCS-UHFFFAOYSA-N OCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FGAFHQHHXNENHC-UHFFFAOYSA-N COCOCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NLMSZSLDLQGVMS-UHFFFAOYSA-N Cl.NCCSCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LFHGXRVOVHSGTI-UHFFFAOYSA-N NCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DILCAJAAEHDNLH-UHFFFAOYSA-N CN(C)CC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WMZQOCZHNKMJKX-UHFFFAOYSA-M C[N+](C)(C)CC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21.[I-] chembl_34 5.0 gram-positive +PMFDDPZUNUSNQO-UHFFFAOYSA-N NCCNCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MORONQBUXYJWBA-UHFFFAOYSA-N N=CNCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CRVLUYKKEPZQHI-UHFFFAOYSA-N CNC(=N)NCC1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21.Cl chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZZLQCICPEFYHDA-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +QIGYTWGQZLXCGV-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +PLNKYYLWVNSVKS-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DNJOGKIMTFEQAQ-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2cccc(F)c2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +ILBZDMSQLIBNEM-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccc(F)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MYRMUINVLONZTA-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +KEEDAIPWXUDGNM-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JRSWPCJPYITSDY-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccc(Cl)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HWUVZRSHEJRRQK-UHFFFAOYSA-N Cc1ccc(-c2ccc(C(=O)NC(Cn3ccnc3)C(=O)c3ccccc3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FGVTYQZLDIXXIO-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1F)c1ccc(-c2ccccc2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +SJTGSHLAKRVWNK-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1F)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SMMXVWAWPRYHCU-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1F)c1ccc(-c2ccccc2)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +LOOSUPPEZFVCFA-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +NWWOVIUOWPNFSB-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CWUODSIVLHXHSH-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +BCCBJWABNQCNLU-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +XDNMEPJTMIAVJU-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1cccc(Cl)c1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QBYAJRDELCXEBG-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +VGZAHXJSBCCPHJ-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +XSGJCYNTRUEOHA-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccc(F)cc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +VZEHMJFMLBBTPR-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +RJULJGAJDJEQOO-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +ZJZDRNAHNHPBPJ-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +PXAZFGZYIRTFAB-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +FCEAAAFBUGIXIU-UHFFFAOYSA-N Cc1ccc(C(=O)C(Cn2ccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +OPWMCDMSFNKOMS-UHFFFAOYSA-N Cc1ccc(C(=O)C(Cn2ccnc2)NC(=O)c2ccc(-c3ccccc3)c(F)c2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JGRFWFSPQYCKGA-UHFFFAOYSA-N O=C(NC(Cn1cncn1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +YKMDZVOVJMQFFU-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RASZYTIBQPYNCI-QPMRDEQLSA-N CCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.5 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +MDMFMYNXOFTXMF-GLHCAIBUSA-N CCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] fungi +NFLAVYXYGMCZFI-SFGGGBLOSA-N CCCCCCCCCC(=O)NCCC(NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +BVFFZFYCXYCVID-ZWAGVHSNSA-N CCCCCCCCCCCC(=O)NCCC(NC(=O)CCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] fungi +QFPKJARRVSQVLL-ZQWQDMLBSA-N CCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 5.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] fungi +YMTKAESCWYMLBG-IWWWZYECSA-N CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.5 4.0 5.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] fungi +VSVRVYINOXGPHY-JJJXQQJGSA-N CCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-positive +RACBFXNXUDXBIX-YANNGAQKSA-N CCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 3.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-positive +UKACOSSGYIANGE-JCDUACJLSA-N CCCCCCCCCCCCCCCC(=O)NCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-positive +OCUHMVPNMRCUCW-AXYJRABVSA-N CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 3.0 3.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-positive +RDSKKRLDQHCHKL-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCNCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YPZHEZIFWNSVRG-SYZXBLONSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)NC4CCCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YDEVQDOHIBNDMD-FZBXERKRSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)NC4CC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] [] gram-positive +HDTLOWPCOZYNHX-LTSKSLEPSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FCWSIJLIFKCHMK-CRAXIPPQSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCC(C)CC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CYWAKDFTJYUYQL-CGIBVWHJSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCCCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MHOCXVPGUCZYBF-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCOCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KYZLMHQUOKFWNN-ZSIUJALASA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=C/C(=O)N4CCSCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BQWZTIULZWRZEH-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GQCXMEDNRJJUPK-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NC4CCCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AROJNHLXYJWITQ-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NC4CC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OIZVSRTWYJVXLX-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BXJJRQXYYZMMDB-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YFLLEXSXVBAZJQ-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GXBJXPAFIVYJSV-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)N4CCSCC4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WSEKTEUGRLFBSE-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CVOXZDFUFLBWDQ-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Cc3ccccc3)cc2)no1 chembl_34 8.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +UIFHFNMJLXWFRB-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(CCc3ccccc3)cc2)no1 chembl_34 6.0 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] fungi +UHSSCCVDIOQFPI-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Cc3cccc(F)n3)cc2)no1 chembl_34 8.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids'] ['Alkaloids'] fungi +ZKZKXLZMVHDDLZ-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Cc3ccco3)cc2)no1 chembl_34 8.0 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +GZFVUJOBZSRRIV-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Cc3ccc(F)o3)cc2)no1 chembl_34 8.0 [] [] ['Polyketides'] fungi +KHYNDSUYQCDEGL-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Cn3cccn3)cc2)no1 chembl_34 7.0 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] fungi +AJADWUCBVIBVNM-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(COc3ccccc3)cc2)no1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XWBOXGGPJROMJK-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(CNc3ccccc3)cc2)no1 chembl_34 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +BQRZYOZLPNVUIW-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(CNc3cccc(F)n3)cc2)no1 chembl_34 7.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] fungi +HSPXTNVHQPVEGF-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Oc3cccc(F)n3)cc2)no1 chembl_34 8.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +HFRKWLXMUYBVFX-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Oc3ccccn3)cc2)no1 chembl_34 8.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +COQNWQUUKPZYHY-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCc3ccccc3)cc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WAPFQQNZQQEXHJ-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCc3ccncc3)cc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HOKNHCDQEQJJBF-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCc3cccc(F)c3)nc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OUKYASALCUMUSZ-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Oc3cccc(F)c3)nc2)no1 chembl_34 8.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +QQVHHKIHGJRDNG-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Nc3ccccc3F)nc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LGOJJBMRFYHJEL-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(Oc3ccccc3F)nc2)no1 chembl_34 8.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +MMGXAIOFYFIQDL-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCc3ccccc3F)nc2)no1 chembl_34 8.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +IZFUJDOXUMTKFZ-UHFFFAOYSA-N CC(Oc1ccc(Cc2cc(-c3cccnc3N)on2)cn1)c1ccccc1F chembl_34 6.5 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +YJQVHCUBWRYJLC-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCCc3ccccc3F)nc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AOTJBXOGEASWRG-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCC3CC3)nc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CPAASJNBOBAPAS-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCC3CCC3)nc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IIXAVUAEXSHBOV-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCc3ccoc3)nc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NVQFBTKJCWCJJX-UHFFFAOYSA-N Cc1occc1COc1ccc(Cc2cc(-c3cccnc3N)on2)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MKDGJVOXXPTNPO-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCc3cccc(Cl)c3)nc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HFXSJWUYIGSHOB-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCc3ccncc3)nc2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KBKHBXOIAVMDQH-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccc(OCCc3cccc(F)c3)nc2)no1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NTFFABXXKRIMIX-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccnc(OCc3cccc(F)c3)c2)no1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NRCUCDOQDFFNST-UHFFFAOYSA-N Nc1ncccc1-c1cc(Cc2ccnc(OCCc3cccc(F)c3)c2)no1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CDOSHBSSFJOMGT-SNVBAGLBSA-N C=C[C@@](C)(O)CCC=C(C)C chembl_34 4.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +JTEMOPWHLULKAX-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SZEMGZFCQKFURM-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(Br)s2)ccc1OCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UCHMJWWQJSLPGZ-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HHAYSJIMRNMXIA-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 acid-fast +DGTHJWRSGJDCFM-UHFFFAOYSA-N COc1ccc(S(=O)(=O)n2nnnc2-c2ccc(OCC(O)(Cn3cncn3)c3ccc(Cl)cc3Cl)c(OC)c2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RDZNPWPZFQHCHF-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(Br)cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OLSWXHRCTXZKBS-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(F)cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FWRJGVSSNZAGHK-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(C)cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RFOLSDGWTMCGRT-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccccc2)ccc1OCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WLKSKYDUAPQGOY-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(Br)s2)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FRLHWSURCXAWOC-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IOBNIRHKKNPPGJ-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 acid-fast +WKVJSFAOZJOJEJ-UHFFFAOYSA-N COc1ccc(S(=O)(=O)n2nnnc2-c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)c(OC)c2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +WCFVNFNUSGXUAB-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(Br)cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AVXISCUKAPYKKR-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccc(F)cc2)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KYTKBHUOHKAFPW-UHFFFAOYSA-N COc1cc(-c2nnnn2S(=O)(=O)c2ccccc2)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XEYNOGOGCJWHPS-UHFFFAOYSA-N Cc1ccc2c(c1)cc(C1C3=C(CC(C)(C)CC3=O)N(c3ccc(F)cc3)C3=C1C(=O)CC(C)(C)C3)c1nnnn12 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UCWMPECUDMNYGC-UHFFFAOYSA-N Cc1ccc(-n2c(-c3cc4cc(Cl)ccc4n4nnnc34)nc(-c3ccccc3)c2-c2ccccc2)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WKBIUTMXUDXDQX-UHFFFAOYSA-N COc1ccc(C2C(Cl)C(=O)N2NC(=O)Cn2nnnc2-c2ccccc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +KUYUZPGVOYRGCS-UHFFFAOYSA-N CN(C)c1ccc(C2C(Cl)C(=O)N2NC(=O)Cn2nnnc2-c2ccccc2)cc1 chembl_34 7.0 [] [] [] acid-fast +QLWVGDPRSGIQJW-UHFFFAOYSA-N Cc1ccc(-n2nnnc2SCc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YGJVZCBHFFYTPP-UHFFFAOYSA-N c1ccc(CSc2nnnn2-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +ITFUIVYMBSRCGP-UHFFFAOYSA-N Clc1ccc(-n2nnnc2SCc2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DOEHWXYFSQTRNK-UHFFFAOYSA-N Clc1ccc(-n2nnnc2SCc2ccccc2)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OMORXZNBUOBMHY-UHFFFAOYSA-M CCCCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-] chembl_34 6.0 5.0 6.0 fungi +WFOBZAIYYUPHFR-UHFFFAOYSA-M CCCCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-] chembl_34 5.0 4.0 5.0 fungi +BGAOSEINOVIFRW-UHFFFAOYSA-M CCCCCCCCCC[N+]12CCC(CC1)C(O)C2.[Br-] chembl_34 4.0 3.0 4.0 fungi +KHSLHYAUZSPBIU-UHFFFAOYSA-M CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-] chembl_34 6.0 5.0 gram-positive +PBAFTHKOLJTCTQ-YAGSLNJISA-N Fc1ccccc1N/N=C/c1ccc(-c2cccc(/C=N/Nc3ccccc3F)c2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AIMSBFIJYVXNTM-RWRHWQIFSA-N COc1ccccc1N/N=C(\C)c1ccc(-c2ccc(/C(C)=N/Nc3ccccc3OC)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XVBYDXQAABOXFU-MKYUKRCKSA-N C(=N/Nc1ccccc1)\c1ccc(-c2ccc(/C=N/Nc3ccccc3)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +DUIITMIURBLYRL-MKYUKRCKSA-N C(=N/Nc1ccccc1)\c1ccc(-c2cccc(/C=N/Nc3ccccc3)c2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RRKCLLFZROAJHM-YAGSLNJISA-N Fc1ccccc1N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccccc3F)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QBIBZAQAJZXWBG-RWRHWQIFSA-N COc1cccc(N/N=C(\C)c2ccc(-c3ccc(/C(C)=N/Nc4cccc(OC)c4)cc3)cc2)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WEPVCBVNNVQTKR-YAGSLNJISA-N Fc1cccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4cccc(F)c4)c3)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NUBWJTGZTKRMED-YAGSLNJISA-N Fc1cccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4cccc(F)c4)cc3)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VLMAPFZRZAQRJV-CZYCKNNWSA-N COc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(OC)cc4)c3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GZQTZQVYCUTGID-CZYCKNNWSA-N COc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(OC)cc4)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QHBAPAKZEAHFIT-RWRHWQIFSA-N COc1ccc(N/N=C(\C)c2ccc(-c3ccc(/C(C)=N/Nc4ccc(OC)cc4)cc3)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AZJVFRAWUBDQRZ-YAGSLNJISA-N Fc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(F)cc4)c3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GLYPDCXBKCGKLS-YAGSLNJISA-N Fc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(F)cc4)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YMFBHEDACJJXCU-GKTLAHRSSA-N C/C(=N\Nc1ccc(F)cc1)c1ccc(-c2ccc(/C(C)=N/Nc3ccc(F)cc3)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +ZWSDNKYGHQQSPL-YAGSLNJISA-N Clc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(Cl)cc4)c3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YOCXZYGYPKMEIQ-YAGSLNJISA-N Brc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(Br)cc4)c3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LAAOZBZXIFLDRK-IHXWQEJPSA-N Fc1ccc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4ccc(F)cc4F)c3)cc2)c(F)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DAJAHVICAVDKDN-IHXWQEJPSA-N Fc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(F)cc4F)cc3)cc2)c(F)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KVNMLHXRGZZKBP-IHXWQEJPSA-N Fc1cccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4cccc(F)c4F)cc3)cc2)c1F chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WJPRLSZXFLCDMK-IHXWQEJPSA-N Fc1cc(F)cc(N/N=C/c2ccc(-c3cccc(/C=N/Nc4cc(F)cc(F)c4)c3)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AWTWTSJDXDLSGP-IHXWQEJPSA-N Fc1cc(F)cc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4cc(F)cc(F)c4)cc3)cc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PJBPASCJUVXPNY-DFEHQXHXSA-N CC(C)(C)N/N=C/c1ccc(-c2ccc(/C=N/NC(C)(C)C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ASAFZZGZCWCAQQ-VGENTYGXSA-N N=C(N)N/N=C/c1ccc(-c2cccc(/C=N/NC(=N)N)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MYDAQHDAAORHJC-VGENTYGXSA-N N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/NC(=N)N)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RGIWLBUBPCWQOD-ASIDMNOUSA-N C/C(=N\NC(=N)N)c1ccc(-c2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SAKKEWLGUSSOLE-GKTLAHRSSA-N N#Cc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(C#N)cc4)cc3)cc2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LCMIPFMPTMZRHJ-YAGSLNJISA-N Clc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(Cl)cc4)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XABQQAQCDGDMLN-YAGSLNJISA-N Brc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(Br)cc4)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LCZVPHZDOMBTOO-IFGBZRKBSA-N C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6OC([C@H]7[C@@H]8C[C@H]9c%10[nH]c%11ccccc%11c%10CCN9C(=O)C8=CO[C@@H]7C)OC[C@]6(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O chembl_34 5.0 gram-negative +SSXJDMGJJARZQV-FUQNDXKWSA-N C/C=C(/C=O)c1cc2n(c(=O)c1O)CCc1c-2[nH]c2ccccc12 chembl_34 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ROKKVZCZBYYCSY-UHFFFAOYSA-N CC(O)c1coc2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ILRJXCUWXJKRSS-IKDNWGDHSA-N C/C=C1/CO[C@H](O)[C@H]2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BKIFWXBEJYBPMT-BXWXAXRQSA-N C/C=C1/COC(=O)[C@H]2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12 chembl_34 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KCMWOWTUEWHAMM-OPNLHGRLSA-N C[C@H]1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]2[C@@H]1C=O chembl_34 6.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XRRLUGUSXUFEDF-NJMQRACMSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids', 'Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +AWZFLHHIQVOKDV-JHHOYTOVSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@@H]1O chembl_34 5.0 ['Oleanane triterpenoids', 'Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +ZZTYPLSBNNGEIS-OPAXANQDSA-N C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O chembl_34 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +OJUYFGQEMPENCE-DPKHZRJYSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +XFRAEPRIBUIICU-UUPGIMFKSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@@H]3C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]43C)[C@H]12 chembl_34 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +FMSFBVNDANCOGZ-UTNBSYOWSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +PRDPORMIEUKBDK-LOWRVKSDSA-N COC(OC)[C@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@@H]1C chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MWOZARAAIVRKQH-UHFFFAOYSA-N CCN1N=C(C(=NNc2ccccc2)C2=NN(CC)C(c3ccc(O)c(OC)c3)C2)CC1c1ccc(O)c(OC)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LPUJFXOPSMZKRQ-HKZZBQCASA-N O=C1c2ccccc2C(=O)c2c3c(cc(O)c21)[C@@]12O[C@@]1([C@H](O)CO)[C@H](C#C/C=C\C#C[C@H]2O)N3 chembl_34 12.0 gram-positive +OBUHDEKWYQCPLP-ZKZHQQDQSA-N C[C@@H](O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1c(O)cccc1C4=O chembl_34 10.0 gram-negative +BUWSAXYRPMZMDH-LGKAZVCASA-N O=C1c2cccc(O)c2C(=O)c2c3c(cc(O)c21)[C@@]12O[C@@]1([C@H](O)CO)[C@H](C#C/C=C\C#C[C@H]2O)N3 chembl_34 10.0 gram-negative +OSIDADUWAHRIJO-UHFFFAOYSA-N CCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2cc(C)cc(C)c2)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OCURKCGQDZTRPV-UHFFFAOYSA-N CCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O chembl_34 5.0 acid-fast +GLDUIBJCIYJHOM-UHFFFAOYSA-N CCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2ccc(Cl)s2)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FBCXCXWDAGLEIR-UHFFFAOYSA-N CCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2cccc(Cl)c2Cl)ccc1O chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +ZZMUKOHGPLYJED-UHFFFAOYSA-N CCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2ccc(Cl)cc2)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NGGZHFTWSXZZMZ-UHFFFAOYSA-N CCN(CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc23)S(=O)(=O)c2ccc(Cl)cc2Cl)ccc1O chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +VVBRNCOBMAIGNK-GAZRNQOFSA-N COc1ccc(/C=C2/S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +FOAIGCPESMNWQP-VWNJYSMXSA-N CCC(=O)C[C@@H](O)CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C)[C@H](O)C(C)C chembl_34 6.0 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +YMINFFUVPWQFTH-LRHLLKFHSA-N COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@](O)(CCCCN1CCN(C)CC1)CCc1ccccc1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +KRYXXAJYPMIQPH-JDXGNMNLSA-N COc1nc2ccc(Br)cc2cc1[C@H](c1cc(F)ccc1F)[C@](O)(CCCCN(C)C)c1ccccc1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JSFUAFFAIYBMIO-CDZUIXILSA-N COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@](O)(CCCCN(C)C)CCc1ccccc1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +LNPDIKPTUMILHR-IGYGKHONSA-N COc1ccc(CC[C@@](O)(CCN(C)C)[C@@H](c2ccccc2)c2cc3cc(Br)ccc3nc2OC)cc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +LKNDZVKVTLGWQU-XCZPVHLTSA-N COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@](O)(CCN(C)C)c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MZUPEDPADUBWHX-DBEYSSPPSA-N C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ASBMNUFORNXXBM-VXEUVAGVSA-N CO[C@@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)C[C@@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +VOAICDJSPHYTRW-USGZKMAYSA-N C/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +SWNDPAJZSJXBSI-NDBZAIKDSA-N C/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O chembl_34 4.5 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +VOAICDJSPHYTRW-WEVVXLBYSA-N C/C(=C\CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LRHACJLAUKVIIH-KWWWDJPGSA-N CO[C@@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@H](O)[C@@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MKPNQZDUYFWCKB-UAFBEPASSA-N C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O chembl_34 4.5 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +HLYMLUCSBDYNAA-AUGKFBKPSA-N C=C1CC[C@@](C)([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@@]12CCC1=C2CC[C@H]2C(C)(C)C(=O)CC[C@]12C chembl_34 4.5 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +TXMBQGMCVSFAJD-HWCIAEKJSA-N C[C@@H]1C[C@](C)(CO)O/C1=C\C(=O)CC1CC(=O)NC(=O)C1 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +TXMBQGMCVSFAJD-ZVYVVLTJSA-N C[C@@H]1C[C@@](C)(CO)O/C1=C\C(=O)CC1CC(=O)NC(=O)C1 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JQZKTXYRILPWGP-GIXCSOPHSA-N CC1=C[C@@](C)(CO)O/C1=C\C(=O)CC1CC(=O)NC(=O)C1 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +NRABVDBGEKAWMI-BJOHPYRUSA-N C[C@H](CO)C[C@@]1(C)OC(CC2CC(=O)NC(=O)C2)=CC1=O chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +KCVWUANWRXFBMQ-LKFCYVNXSA-N C[C@H](CO)C[C@@]1(C)OC(CC2(O)CC(=O)NC(=O)C2)=CC1=O chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +HEACVTKRYGYGRT-HUUCEWRRSA-N C[C@](O)(CO)C[C@@]1(C)OC(CC2CC(=O)NC(=O)C2)=CC1=O chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +CKQRNPRYRGFISR-XWRVAKJBSA-N C[C@H](CO)[C@@H]1OC(CC2CC(=O)NC(=O)C2)=CC(=O)[C@H]1C chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +JZQFWTNEUBVJCY-JDMXSVICSA-N C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +SUOBVRUNPIKYHC-DOKDZLDGSA-N C[C@H]1C[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@](C)(O)C1 chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +NDZXLILZQFUNLL-QUFQZIKNSA-N C[C@@H]1C/C(=C/CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)[C@@H]1O chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +NFDQYBUVHVRNNY-VATFKXGISA-N C[C@H]1C[C@@](C)(O)C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1=O chembl_34 5.0 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +OQZUXJCULSDFGH-AAMHRNTLSA-N O=C(O)/C=C/C[C@H]1[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2 chembl_34 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +SVDOODSCHVSYEK-IFLJXUKPSA-N CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl chembl_34 6.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BETLGQZUJLQRQC-GOSISDBHSA-N O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@]2(CC=CC2=O)O1 chembl_34 4.0 5.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] fungi +UZGMLZZZTKLXGC-KKUMJFAQSA-N COC(=O)C[C@@H]1C[C@H]2[C@H](C=CC23Oc2cccc4cccc(c24)O3)O1 chembl_34 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +MFOCYSKXKXAQBP-IHRRRGAJSA-N O=C(O)C[C@@H]1C[C@H]2[C@H](C=CC23Oc2cccc4cccc(c24)O3)O1 chembl_34 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +GYUMSFUODMAKEE-SDBOVWJISA-N O=C(O)/C=C/C=C1\[C@@H](O)C[C@H](O)C12Oc1cccc3cccc(c13)O2 chembl_34 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +ILFMNYPCSHWMFW-MVWOEZQMSA-N O=C(O)/C=C/C=C1\C(=O)C=CC12Oc1cccc3cccc(c13)O2 chembl_34 5.0 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +SURWZKAHNYUGSO-QZRKZLGHSA-N O=C(O)/C=C/C=C1\[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2 chembl_34 4.0 ['Spirodioxynaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +DHZKJDLKLDOGKO-KWMKHCHLSA-N C/C1=C\[C@@H](C)CC[C@H]2O[C@@H](C3=C(O)C(=O)C=C4O[C@](O)(C=C43)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BRSYIZDGORMHPW-ZJEIIBDYSA-N CSC1=C2C3=CC(=O)C(O)=C2[C@@H]2O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)[C@]1(O)O3)[C@H](C)[C@H](O)[C@H]2C chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GZDOKJSHAXCZQL-GHJDLEQUSA-N CC(=O)N[C@@H](CSC1=C2C3=CC(=O)C(O)=C2[C@@H]2O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@H](C)[C@]1(O)O3)[C@H](C)[C@H](O)[C@H]2C)C(=O)O chembl_34 5.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OTZFIMNBJBYQDL-GYOGUEERSA-N C[C@@H]1O[C@@H](O)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)c2cc(Cl)c[nH]2)[C@@H](C)O1 chembl_34 4.0 4.0 [] [] [] gram-positive +DRLYHNKGAYRXPD-GYOGUEERSA-N C[C@@H]1O[C@@H](O)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)c2cc(Br)c[nH]2)[C@@H](C)O1 chembl_34 4.0 4.0 [] [] [] gram-positive +YOQLBWWQGPEWGL-LBKMFCJYSA-N C/C=C(\C(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(O)CC3=CC[C@]12C chembl_34 5.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +KCVJQQMZCMWQEN-LUIARQHTSA-N C=C(C(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(O)CC3=CC[C@]12C chembl_34 4.0 5.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +ADIUVECCDQHSMA-JPDUSZMSSA-N C/C=C(\C(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(O)CC3=CC[C@]12C chembl_34 5.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +KCVJQQMZCMWQEN-AYHPAFAFSA-N C=C(C(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(O)CC3=CC[C@]12C chembl_34 5.0 5.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +ADIUVECCDQHSMA-UGAIHTJYSA-N C/C=C(\C(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(O)CC3=CC[C@]12C chembl_34 5.0 5.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +JZNKMVPOGLMECW-WSWIIDCKSA-N C=C(C(C)C)[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(O)CC3=CC[C@]12C chembl_34 5.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +CKHJQWGAUDMNBP-UHFFFAOYSA-N Cc1cc(=O)n(C)c2c(O)c3c(cc12)c(C)cc(=O)n3C chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LQNGOIZVRFNQLO-UHFFFAOYSA-N COC(=O)c1cc2cc(CCc3cc4c(o3)C(=O)c3c(O)c(OC)cc(OC)c3C4=O)c(O)c(O)c2c(=O)o1 chembl_34 6.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FXCBZGHGMRSWJD-MHZLTWQESA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)CC2=C(O1)C(=O)c1c(O)c(OC)cc(OC)c1C2=O chembl_34 5.0 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +CKLKRRFSZZUFKT-SANMLTNESA-N COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(CC3)Cc2c(O)c3c(c(O)c2O1)C(=O)C(OC)=CC3=O chembl_34 7.0 6.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OFCQKZKCYPETMW-UHFFFAOYSA-N ClC1=C(CN2CCOCC2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DWWFPDLVWVROQO-UHFFFAOYSA-N ClC1=C(CN2CCSCC2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PVOXUJMYHRRNLC-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCN(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HQFJJTGUBYKXKB-UHFFFAOYSA-N O=C(C1CC1)N1CCN(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BAHBKXDOFBZQJP-UHFFFAOYSA-N ClC1=C(CN2CCN(CC3OCCO3)CC2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DPHFNLLVCVPOIU-UHFFFAOYSA-N ClC1=C(CN2CCN(Cc3ccccc3)CC2)CCc2nc(-c3cccs3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YHODDSQLWJSKBS-UHFFFAOYSA-N ClC1=C(CN2CCN(Cc3ccc(Cl)cc3)CC2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KDIUOGTVWNTRMZ-UHFFFAOYSA-N ClC1=C(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AZIQJWUVZLLICH-UHFFFAOYSA-N ClC1=C(CN2CCN(c3ccccc3)CC2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BMJUEEIBAVLDOH-UHFFFAOYSA-N Cc1ccccc1N1CCN(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MOPQDHKROCVNST-UHFFFAOYSA-N COc1ccccc1N1CCN(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KRPOHCWIHUHKLE-UHFFFAOYSA-N CC(=O)c1ccc(N2CCN(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SVNWSNFWLNSEHB-UHFFFAOYSA-N Fc1ccccc1N1CCN(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BGHQDQVLUHREIX-UHFFFAOYSA-N FC(F)(F)c1ccc(N2CCN(CC3=C(Cl)c4ccc(-c5cccs5)nc4CC3)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PKSOBFATIDNBSC-UHFFFAOYSA-N ClC1=C(CN2CCN(c3ccc(Cl)cc3)CC2)CCc2nc(-c3cccs3)ccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AVLCYRAWNYAUTK-UHFFFAOYSA-N ClC1=C(CN2CCN(c3ccccn3)CC2)CCc2nc(-c3cccs3)ccc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HPQXQEKGBOKIPT-UHFFFAOYSA-N Cc1nc(C)c(C(=O)N(c2cccc(C)c2C)C(C(=O)NC2CCCCC2)c2cccnc2)s1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YHBYFNGCNGWZJM-UHFFFAOYSA-N c1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc21 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CZOCDYVRENWTAN-UHFFFAOYSA-N COc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc21 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AODXXHJTTGKFHL-UHFFFAOYSA-N COc1cccc2cc3c(nc12)-c1nc2ccccc2n1C3 chembl_34 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YJDHIAXRJHPKTM-UHFFFAOYSA-N Cc1ccc2nc3c(cc2c1)Cn1c-3nc2ccccc21 chembl_34 4.0 ['Phenazine alkaloids', 'Pyrroloquinoline alkaloids', 'Quinazoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RKSMGAMICWEWOQ-UHFFFAOYSA-N Cc1ccc2cc3c(nc2c1)-c1nc2ccccc2n1C3 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BVTKHFVGPDSMLC-UHFFFAOYSA-N Cc1cccc2cc3c(nc12)-c1nc2ccccc2n1C3 chembl_34 5.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JDSOKNIXHYHLJH-UHFFFAOYSA-N Clc1cccc2cc3c(nc12)-c1nc2ccccc2n1C3 chembl_34 4.0 ['Pyrroloquinoline alkaloids', 'Quinazoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XGYAJWLZTQWLAY-UHFFFAOYSA-N COc1cccc2cc3c(cc12)C(=O)N(C(C)(C)C)C3=O chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +MZAVKZMDFJXDLM-UHFFFAOYSA-N CCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZJHUPEZIBOPKAA-UHFFFAOYSA-N CCCCCCN1C(=O)c2cc3cccc(OC)c3cc2C1=O chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +GXXNUZLGYISGBB-UHFFFAOYSA-N COc1cccc2cc3c(cc12)C(=O)N(C1CCCC1)C3=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XYDPBMFSRNEGBI-UHFFFAOYSA-N CCc1ccccc1N1C(=O)c2cc3cccc(OC)c3cc2C1=O chembl_34 4.5 [] [] ['Alkaloids', 'Polyketides'] gram-negative +NLLBNZMYCPCJLP-UHFFFAOYSA-N COc1cccc2cc3c(cc12)C(=O)N(c1ccccc1Cl)C3=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FIYNDGIWJHMDTF-UHFFFAOYSA-N COc1ccc(CN2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +UMYWICUHHMNZFM-UHFFFAOYSA-N COc1ccccc1CN1C(=O)c2cc3cccc(OC)c3cc2C1=O chembl_34 4.5 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +ITEJVDRIUMUFEU-UHFFFAOYSA-N COc1cccc2cc3c(cc12)C(=O)N(Cc1ccccc1Cl)C3=O chembl_34 4.5 [] [] ['Alkaloids', 'Polyketides'] gram-negative +LXZHQBFFYAUHLX-UHFFFAOYSA-N COc1cccc2cc3c(cc12)C(=O)N(Cc1ccccc1)C3=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RYIRFVWUYMMMOM-UHFFFAOYSA-N COc1cccc2cc3c(cc12)C(=O)N(C(C)C)C3=O chembl_34 4.5 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +MDHIOMHVMQMKEX-UHFFFAOYSA-N COc1cccc2cc3c(cc12)C(=O)N(C)C3=O chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +XZGJHCVTIMLPOL-XRVBBKQQSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.5 ['Cinnamic acids and derivatives', 'Phenylethanoids'] ['Phenylethanoids (C6-C2)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +KDZXFNCKPSQUPG-ZWYLFFMFSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O chembl_34 4.0 ['Cinnamic acids and derivatives', 'Phenylethanoids'] ['Phenylethanoids (C6-C2)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +DTOUWTJYUCZJQD-UJERWXFOSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.0 ['Cinnamic acids and derivatives', 'Phenylethanoids'] ['Phenylethanoids (C6-C2)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +YMWRMAOPKNYHMZ-LLVTZOIGSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Cinnamic acids and derivatives', 'Phenylethanoids'] ['Phenylethanoids (C6-C2)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +YFVGIJBUXMQFOF-PJOVQGMDSA-N COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JIJNSMKVZQMTNR-BXLXJSPXSA-N CC1=C[C@]23O[C@@H]4C[C@@H](O)[C@](C)([C@@]2(C)CC1)[C@]4(CO)O3 chembl_34 5.0 ['Trichothecane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +HNEGCRMUYSKRRR-IKIFYQGPSA-N CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)[C@]21CO1 chembl_34 6.0 ['Trichothecane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +OMKHKSWKBUZDCZ-IKIFYQGPSA-N CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(CO)CC[C@]3(C)[C@]1(C)[C@]21CO1 chembl_34 4.0 ['Trichothecane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +UXBVXYHMEYVPAC-IKIFYQGPSA-N CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C=O)CC[C@]3(C)[C@]1(C)[C@]21CO1 chembl_34 5.5 ['Trichothecane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +MZMGICPQNSXAGE-VGSBGKTFSA-N CC[C@H](C)C(=O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)OC=C3[C@@H]12 chembl_34 5.0 ['Azaphilones', 'Flavonolignans'] ['Chromanes', 'Lignans', 'Flavonoids'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +RULUWZZSXPWTCW-XENVASCMSA-N CC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)OC[C@H]3[C@H]12 chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-negative +HUOWXIKEDQUVJC-WWTLFKCGSA-N CC[C@H](C)C1=C2C(=O)O[C@@]3(C)C(=O)C=C4C=C(C)O[C@@H](O1)[C@@]4(O)[C@@]23O chembl_34 7.0 6.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +RPOCDBVFURSTRO-XDCSYDRFSA-N CCCCCCCCCCCCCCCCCC[C@H](C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O chembl_34 5.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +WUDBXVQNMOTFEE-ZXXPJKRZSA-N CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O chembl_34 5.0 6.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] fungi +XZEPAUSOMAAQDS-QHSLKWAJSA-N CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)CC[C@H](C)[C@@H](C(C)C)O2)OC1=O chembl_34 5.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] fungi +FVEPTFOBWXDHAK-ZXXPJKRZSA-N CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(N)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O chembl_34 5.0 ['Bafilomycins'] ['Macrolides'] ['Polyketides'] fungi +WSPUQWIFSUZMQU-QCNOEVLYSA-N C[C@H]1CC[C@@H](O)[C@@]2(C)CCCC[C@]12O chembl_34 5.5 ['Eudesmane sesquiterpenoids', 'Noreudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +TVBXZYIQQHPCFC-KQSJRHEJSA-N C[C@H]1CC[C@@H](O)[C@@]2(C)C[C@H](O)CC[C@]12O chembl_34 4.0 ['Eudesmane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +JXKINNHBIPAUJR-ABZNLYFFSA-N C=C/C(C)=C/[C@@]1(C)SC(=O)C(CC)=C1O chembl_34 4.0 [] [] [] gram-negative +ZWLRLWQGRJJWSB-GFLBFDIKSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(N)=O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 6.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VSAJLUDXWBKCQP-NABRQZAISA-N C=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@@H]2[C@@H](C)[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JIRJSJJQJDHJCR-GFLBFDIKSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(=O)O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SCYRRHCOPKGBKH-WXWQYCPCSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(=O)NCCCCC(=O)O)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CLMXUMLHJXEIAA-IETAQIGYSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OVGZJPZBPSLJBU-LVLQBYPFSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(=O)N(CCCCC(=O)O)[C@H]4CC[C@H](C(=O)O)CC4)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 6.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UBZZVZTYSJFIKA-RDQWPKAUSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(NC(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PKNFUOQPVNDPOF-WQCCKCBKSA-N Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(N(CCCCC(=O)O)C(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O chembl_34 7.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RQRJTQJRGRONJV-JLHYYAGUSA-N O=[N+]([O-])c1ccc2nc(-c3ccccc3-c3nnc(/C=C/c4ccccc4)o3)[nH]c2c1 chembl_34 5.0 acid-fast +CKNOZOKUIBHSBG-UHFFFAOYSA-N c1cc(-c2cn(C3CCCCc4ccccc43)nn2)cc(-c2cn(C3CCCCc4ccccc43)nn2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NMTXDLGCWHNGNC-UHFFFAOYSA-N CCCCCCc1cn(C2CCCCc3ccccc32)nn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UUMRWGVATQGLCV-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cn(C3CCCCc4ccccc43)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YSKDJDWXMUCUQA-UHFFFAOYSA-N COc1cccc(-c2cn(C3CCCCc4ccccc43)nn2)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FGHOLXZQGVZFJQ-UHFFFAOYSA-N c1cncc(-c2cn(C3CCCCc4ccccc43)nn2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CQWKUGHZQYWSDK-UHFFFAOYSA-N c1ccc(-c2cn(C3CCCCc4ccccc43)nn2)nc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NQTASNZESAJJGC-UHFFFAOYSA-N CCc1nc(C)cn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-] chembl_34 4.0 4.0 gram-positive +NRSZJASOKHRPSL-UHFFFAOYSA-N COc1cc(Cn2cc(C)nc2C)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 4.0 gram-positive +YSRZNMITUAUHBY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-] chembl_34 4.0 4.0 gram-positive +JSTURTYEZSJXTA-UHFFFAOYSA-N CCCCCCCCCCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-] chembl_34 4.0 4.0 gram-positive +KSMFQGLDBWNFOC-UHFFFAOYSA-N CCCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-] chembl_34 4.0 4.0 gram-positive +JOTFYIVLYFQXCK-UHFFFAOYSA-N CCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-] chembl_34 4.0 4.0 gram-positive +PMGQIYHAWBUVKS-UHFFFAOYSA-N CCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-] chembl_34 5.0 4.0 gram-positive +ROOLBRJFHDEYGE-UHFFFAOYSA-N COc1cc(Cn2cnc(C)c2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 4.0 gram-positive +COHCRONPWQEFIC-UHFFFAOYSA-N COc1cc(Cn2ccnc2C)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 4.0 gram-positive +PFOYCWMELCFXIH-UHFFFAOYSA-N COc1cc(Cn2ccnc2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.5 4.0 gram-positive +OCYJXSUPZMNXEN-RKDXNWHRSA-N N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.5 gram-negative +SCOFDRPTZSMXDV-UHFFFAOYSA-N Cc1ccc(-c2c(C(=O)N(CCC(N)=O)Cc3ccc(OC(C)C)cc3)cnn2Cc2ccccc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YEDMOKVDDMHGJC-UHFFFAOYSA-N CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +KMOZQVLFSCXHPT-POJCVPSXSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](C[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +RLEUBZLTFQUFGP-YYGXAQBYSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +QYJAMZIYSAXKFZ-KNKSKROOSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +QBWLTQZEVUXXSR-RROBTUQGSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +YCZPOIAJZOJQJN-ULSZWSIUSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +OXVVLWOQGFZGEO-RTBURBONSA-N O=C1NC[C@H](c2c[nH]c3cc(Br)ccc23)N[C@@H]1c1c[nH]c2cc(Br)ccc12 chembl_34 4.5 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +LQTWCUFHWBBBGT-RTBURBONSA-N O=C1NC[C@H](c2c[nH]c3ccccc23)N[C@@H]1c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids', 'Simple indole alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +LPTGAABFBHCWMD-UHFFFAOYSA-N O=c1[nH]cc(-c2c[nH]c3cc(Br)ccc23)nc1-c1c[nH]c2cc(Br)ccc12 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids'] ['Alkaloids'] gram-positive +CEYXRFDGHXGZBW-UHFFFAOYSA-N O=c1[nH]cc(-c2c[nH]c3ccccc23)nc1-c1c[nH]c2cc(Br)ccc12 chembl_34 5.5 ['Imidazole alkaloids', 'Pyrazine and Piperazine alkaloids'] ['Histidine alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +PGBHMTALBVVCIT-UFTIIHCESA-N NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O chembl_34 8.0 7.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QPTQUUNZXIAPRS-KMPHPESISA-N NCC1=CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O1 chembl_34 6.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QSKNABACZZQUJZ-HIRZNULXSA-N CC1=CC(=O)C(C)=C2O[C@@]3(C[C@]12C)[C@@H](C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]13C chembl_34 5.0 4.0 4.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +DPFQPNJTINPILZ-IGEYXDNXSA-N CC1=CC(=O)C(C)=C2O[C@@]3(C[C@]12C)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@@]13C chembl_34 5.0 4.0 4.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YBYNSKQXIRSCQF-CQOOHDILSA-N CC1=C2O[C@@]3(C[C@]2(C)C(C)=C(C(=O)O)C1=O)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@@]13C chembl_34 4.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +YOPJFYFRCXSDMU-MJGOQNOKSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccc1 chembl_34 5.5 6.0 [] [] [] gram-negative +IGYIJLMSSQSKHF-SJORKVTESA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KFPZJAZORKBUHA-WBVHZDCISA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccc(F)cn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GRUPNIKEBQWHIV-MSOLQXFVSA-N CN(C(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O)c1ccccn1 chembl_34 5.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LOTUYWFLSGFNAO-MSOLQXFVSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)N1CCCCC1 chembl_34 5.5 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +VZQSTKPEZQNLIN-CVEARBPZSA-N CCCNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 6.0 [] [] ['Amino acids and Peptides'] gram-negative +YFBOPAYTWFALBZ-CVEARBPZSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cnccn1 chembl_34 5.5 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LAKZYLPABTVKJL-CVEARBPZSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cccnn1 chembl_34 5.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XHXZPSXFANIZCA-CVEARBPZSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccncn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HMAUNAIQWNIOCM-MSOLQXFVSA-N Cc1ccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)nc1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MBFOEDUCASKPFI-MSOLQXFVSA-N Cc1ccnc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YKYKLDYMNMLXCF-MSOLQXFVSA-N Cc1cccnc1NC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC1CCCC1)CN(O)C=O chembl_34 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ITXPYFKTTDNLPN-MSOLQXFVSA-N CN(C)c1cccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1 chembl_34 5.5 5.0 [] [] [] gram-positive +GBVCKJQJJJMVHA-SJORKVTESA-N CN(C)c1cc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)ncn1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RQHWJSZECVLRTL-SJORKVTESA-N CN(C)c1cncc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AOEUSTCFTCNXFX-UXHICEINSA-N CN1CCN(c2cncc(NC(=O)[C@@H]3CCCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)n2)CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KHHRUCJZXIMUHI-UXHICEINSA-N CN1CCN(c2cc(NC(=O)[C@@H]3CCCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)ncn2)CC1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +FMILQEVQUWQKFN-UZLBHIALSA-N O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1cccc2c1COB2O chembl_34 5.5 6.0 [] [] [] gram-negative +FBPLZVAYABXLGY-SJORKVTESA-N Cc1nc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)sc1C chembl_34 6.5 6.0 [] [] ['Amino acids and Peptides'] gram-positive +OMFWYKXGCJGPTL-CABCVRRESA-N CCc1nnc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1 chembl_34 6.0 6.0 [] [] ['Amino acids and Peptides'] gram-positive +MXENNQLSCGZYOP-PRZFWZGWSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCc2cc(-c3ccccc3)no2)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +GXGPFXIGLPVGSJ-SDIHLJBTSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCN(C(C)C)C(C)C)[C@@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +CXSMGDSRXXZNSR-XJLUUXKJSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NC2CCN(Cc3ccccc3)CC2)[C@@H]1C)C4=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +ATTJRDYQAFYLOE-OVCLIPMQSA-N Clc1ccc(-c2nnc(/N=C/c3ccco3)o2)cc1 chembl_34 6.0 [] [] [] acid-fast +CVJIYUZYANCKIV-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DAYNJGMIWFCZDL-NRFANRHFSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1Cl chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XPPWMFMGNVNVGQ-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +KYFUKVBHUGKSPX-FQEVSTJZSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1c(F)cc(-c2ccccc2)cc1F chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FQAIXXZYHASXNG-IBGZPJMESA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1c(F)cc(-c2ccccc2)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +SZBZESHIDMEEEW-NRFANRHFSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(Cl)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +RIWYOVKISIDARC-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SLZKLLNDAMTNHY-NRFANRHFSA-N COc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](Cn1ccnc1)C(=O)OCC(C)C chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KKKMPUZUFWJQBH-FQEVSTJZSA-N COc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](Cn1ccnc1)C(=O)OC(C)C chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +QLBAOHSLELZFJE-QFIPXVFZSA-N Cc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](Cn1ccnc1)C(=O)OCC(C)C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ATTRGFXOJOKTTF-NRFANRHFSA-N Cc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](Cn1ccnc1)C(=O)OC(C)C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MZMCRVVZVTYJGK-NRFANRHFSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)c(F)c1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +OHUAPBVRGBMSTM-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)c(F)c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +KTWHINCUSSTNJZ-NRFANRHFSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1F chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZYNQVSONEUMLNW-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +XRVSSNXFIIOACX-NRFANRHFSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(C#N)cc2)cc1F chembl_34 5.0 fungi +WFCHHXVLANCDFV-NRFANRHFSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1F chembl_34 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AWWUYDZLEDJEGP-FQEVSTJZSA-N CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +WHYVSXZNBHWYDP-NRFANRHFSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(F)c1 chembl_34 7.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DTAIMTMLNNPYJH-NRFANRHFSA-N Cc1cc(C(=O)N[C@@H](Cn2ccnc2)C(=O)OC(C)C)ccc1-c1ccccc1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +TZTWYXCSHXJCFH-QFIPXVFZSA-N Cc1cc(C(=O)N[C@@H](Cn2ccnc2)C(=O)OCC(C)C)ccc1-c1ccccc1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +WFYZXDYKNDHKAD-QFIPXVFZSA-N CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(C#N)cc2)cc1F chembl_34 6.0 fungi +MTDGSCUVCHKFMR-JBANKJIESA-N CCCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LLZRYSQHTZVONM-FRNYDZNKSA-N CC1(C)[C@@H](O)[C@@H](O)[C@H](O)[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +FGZSHOMZPQZBJJ-AHLBKPFVSA-N CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +JSBRYYLCHMITLA-WYJCICAPSA-N CCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +NOFBOGFGGSYBDS-LZEPRBHWSA-N COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 6.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +VAUAGOFXEVQGOR-QCAFUTCZSA-N CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 6.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MISJYBHQIJSDOD-UZCRXUPUSA-N CCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +WVQMFEKCYDYHJH-UZCRXUPUSA-N CC(C)OC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KERGGJQCDCPIFR-VQOHZQSISA-N CC1(C)[C@@H](O)[C@@H](O)[C@H](O)[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +XPZHDFPMXCNUKL-MZJIUELNSA-N CC1(C)[C@@H](O)[C@@H](O)[C@H](O)[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KERGGJQCDCPIFR-NHADMULVSA-N CC1(C)[C@H](O)[C@@H](O)[C@H](O)[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +UPASRYQGOZWSAE-WYJCICAPSA-N CC(C)OC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +JJJNAVPEPPPNRJ-ANEGBKKKSA-N CCCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +GZGQQYDRUAMOLD-OQRAGBGXSA-N CC1(C)[C@H](O)[C@@H]2O[C@@H]2[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +AIBOFPFJCXFDHY-IJDIHRFVSA-N CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CXQIUZVXTMLHJY-UKCVHTPESA-N CC1(C)CC[C@H](O)[C@]2(C)[C@H]3CC[C@@H]4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +KLWKVJHVDCCBDQ-NOFHFXPUSA-N CC1(C)[C@@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@H]4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 chembl_34 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +SDBGPLZSWIQIOV-VQPAQMSKSA-N CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1 chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +PCRJJAXIHTZHNU-SDUSCBPUSA-N CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1 chembl_34 7.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +IFPYMVYBJPGUMF-PTUXOGIPSA-N CCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ZBOFYBWAWKQHPK-FUKQBSRTSA-N C[C@@H]1CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O[C@H](C[C@H](C)O)CC1 chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +IJMPIKIOJQQJCA-RTVRTQBESA-N CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCC=C(C)C)cc2)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +PIXBFYAMMKGNPI-MVNQZMKCSA-N CCCCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1 chembl_34 6.0 ['Depsipeptides'] ['Oligopeptides'] ['Polyketides'] fungi +NQXOQGLCLMWMTQ-JNNGLPOXSA-N CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCC(O)C(C)(C)O)cc2)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +WAUDVNRATUYWMO-PXOLEDIWSA-N CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4ccccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 chembl_34 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PYPUSSXUEHUWKP-CJIXVPKDSA-N CC(C)C1=C2[C@H]3CC[C@@H]4CO[C@@]5(O)[C@H](O)CO[C@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@@]2(C)CC1 chembl_34 5.0 ['Cyathane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FQOAVARCJFYMTA-BGMCZZGGSA-N CC(C)C1=C2[C@H]3CC[C@@H]4[C@@H]5O[C@]6(O)[C@@]7(O)[C@@H](OC[C@]6(O)O5)O[C@@H]([C@@H]47)[C@]3(C)CC[C@@]2(C)CC1 chembl_34 5.0 ['Cyathane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NMADHXLLWGXXLW-YJKIEOBBSA-N C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)c1cc3c(F)cc(F)cc3[nH]1)C2(C)C chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] acid-fast +BFKKZVMQJNNEFK-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1cc2c(c(-c3ccncc3)c1)OCO2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GCDLAOPKRFVDHQ-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(-c2ccncc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PPKWGSTVAQFAGZ-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2ccncc2)ccc1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KEPLBUUTAQCZOE-AWEZNQCLSA-N CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PPKWGSTVAQFAGZ-CQSZACIVSA-N CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccncc2)ccc1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BFKKZVMQJNNEFK-ZDUSSCGKSA-N CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2c(c(-c3ccncc3)c1)OCO2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AHYITWBFECTSSJ-AWEZNQCLSA-N CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(C(=O)O)cc2)ccc1OC chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VLQRVOAJCWFFQG-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +TVFXCZFKZMYGTN-UHFFFAOYSA-N CN(C)S(=O)(=O)Nc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1 chembl_34 5.0 [] [] [] gram-positive +GJEQPQFFDYBYOT-UHFFFAOYSA-N O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O chembl_34 6.0 [] [] [] gram-positive +GLXLQPOAQOXNGC-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1 chembl_34 4.0 [] [] [] gram-positive +WPBHGGBGIJAQKF-UHFFFAOYSA-N COC(=O)Nc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1 chembl_34 5.0 [] [] [] gram-positive +MBERFRPULUAZIW-UHFFFAOYSA-N COc1ccc(NC(=O)Nc2sc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)O)cc1 chembl_34 5.0 [] [] [] gram-positive +SOHFKDGOGQVOJY-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O chembl_34 5.0 [] [] [] gram-positive +GJAQIOATCGFTEK-UHFFFAOYSA-N O=C(Nc1ccccc1)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O chembl_34 5.0 [] [] [] gram-positive +ANTGHRDDUCUSPB-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O chembl_34 5.0 [] [] [] gram-positive +AKQOZVPSPFTRFG-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccc(F)cc1)CC2 chembl_34 4.0 4.0 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MYDRVXCWGSHORZ-UHFFFAOYSA-N COc1ccc2cc1Oc1ccc(cc1)CCC(NCCc1ccc(F)cc1)CCCC2 chembl_34 5.0 4.5 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IJMLPKNCFTZEFG-UHFFFAOYSA-N COc1cc2ccc1Oc1cc(ccc1OC)CCCCC(NCCc1ccc(F)cc1)CC2 chembl_34 5.0 4.5 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WQSRJYJOQFZIET-UHFFFAOYSA-N COc1ccc2cc1Oc1cccc(c1)CCCCC(NCCc1ccc(F)cc1)CC2 chembl_34 5.0 4.5 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WWKLBMBLVMHRCW-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(N)CCCC2 chembl_34 4.0 4.0 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SWDTWWKZDZDTCN-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCCc1ccccc1)CCCC2 chembl_34 5.0 4.5 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GOCBOQHWUJXXCB-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCCCc1ccccc1)CCCC2 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +DSOOGOCLKULXLG-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccc(O)cc1)CCCC2 chembl_34 4.0 4.0 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VQWUIUWGZZEYQC-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccc(Cl)cc1)CCCC2 chembl_34 5.0 5.0 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NYQJOWOWMKPOIV-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccc(Br)cc1)CCCC2 chembl_34 5.0 4.5 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GGZZZDYQNGBOOV-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccc(F)cc1)CCCC2 chembl_34 5.0 5.0 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MMBFFMKWSIZGAA-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccc1F)CCCC2 chembl_34 4.0 4.5 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PGMSZHIGRDEDRC-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1cccc(F)c1)CCCC2 chembl_34 4.0 4.5 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QZSNYQLWQPAZRL-UHFFFAOYSA-N COc1ccc(CCNC2CCCCc3ccc(OC)c(c3)Oc3cc(ccc3OC)CC2)cc1OC chembl_34 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LUNYKMYXESFSBL-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccn1)CCCC2 chembl_34 4.0 4.0 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XLRDWOPAFNIYGA-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccc3ccccc3c1)CCCC2 chembl_34 5.0 5.0 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AAAZUHJMVWNXOR-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccc3c(c1)OCO3)CCCC2 chembl_34 4.0 5.0 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FYRUUZQFWKFLCS-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCN(C)C)CCCC2 chembl_34 4.0 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +HWZIQKFRDLDQNN-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCc1ccc(C(F)(F)F)cc1)CCCC2 chembl_34 5.0 5.0 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ATIJYBAIYJCHAR-LYBHJNIJSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NC/C=C(\C)CCC=C(C)C)CCCC2 chembl_34 5.0 5.0 5.0 [] [] ['Terpenoids'] gram-positive +DBLBENOZUJQGQZ-ZCJYOONXSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(N[C@@H]1CCCc3ccccc31)CCCC2 chembl_34 5.0 4.5 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DBLBENOZUJQGQZ-GPNIZQGCSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(N[C@H]1CCCc3ccccc31)CCCC2 chembl_34 5.0 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PJLVYLNYNYETHK-UHFFFAOYSA-N CCNC1CCCCc2ccc(OC)c(c2)Oc2cc(ccc2OC)CC1 chembl_34 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KUERGHHLRFRFTB-UHFFFAOYSA-N CCN(CC)C1CCCCc2ccc(OC)c(c2)Oc2cc(ccc2OC)CC1 chembl_34 4.0 [] [] [] acid-fast +LXDUUMZDIJIMSU-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(N1CCN(C)CC1)CCCC2 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XGESKSVGCNQPST-UHFFFAOYSA-N Oc1ccc2cc1Oc1cc(ccc1O)CCC(NCCc1ccccc1)CCCC2 chembl_34 4.0 4.0 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SFQPKUYGOAOULG-UHFFFAOYSA-N Oc1ccc2cc1Oc1cc(ccc1O)CCC(NCc1ccccc1)CCCC2 chembl_34 4.0 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QAIOTHWSOMEMCO-UHFFFAOYSA-N COc1ccc2cc1Oc1cccc(c1)CCC(NCCc1ccc(F)cc1)CC2 chembl_34 4.0 4.5 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UZUHPQHOVCJWIV-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CCCC2 chembl_34 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HGNXNPPQWIZTTK-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(OC(=O)Nc1ccc(F)cc1)CCCC2 chembl_34 4.5 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AFJJXPYZAWNHCJ-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(=O)(=O)c1ccc(C)cc1)CCCC2 chembl_34 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OMVVWRFVQCZMDS-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(OC(C)=O)CCCC2 chembl_34 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BRACGZWNUAXUGE-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCCc1ccccc1)CCCC2 chembl_34 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UOROXOHPQGEWLA-UHFFFAOYSA-N COc1ccc2cc1Oc1cc(ccc1OC)CCC(NCc1ccccc1)CCCC2 chembl_34 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +CQZLDGLFBUUVAO-UHFFFAOYSA-N CCCCCCNC1CCCCc2ccc(OC)c(c2)Oc2cc(ccc2OC)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZESHYLDKCLRSEB-CDSIFPFTSA-N CCCc1cn(CCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCn4cc(CCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1 chembl_34 4.0 4.0 [] [] [] fungi +WYBVNSWCABZHEO-LJDMBYTLSA-N Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCn1cc(COCc4ccccc4)nn1)C(=O)C(O)=C3C(C)C)/C(=C/NCCCn1cc(COCc3ccccc3)nn1)C(=O)C(O)=C2C(C)C chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +NOSBIHQOCZBKLL-GVRDMIKJSA-N Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCn1cc(COCc4ccccc4)nn1)C(=O)C(O)=C3C(C)C)/C(=C/NCCn1cc(COCc3ccccc3)nn1)C(=O)C(O)=C2C(C)C chembl_34 4.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +SGGFVMAVZVTAMG-MEDPLMNLSA-N CCCCCc1cn(CCCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCCn4cc(CCCCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1 chembl_34 4.0 [] [] [] fungi +IJYLUKSTYJDSBJ-RXCNPGAZSA-N CCCCCc1cn(CCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCn4cc(CCCCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1 chembl_34 4.0 [] [] [] fungi +REKNWMKIGILOHL-RXCNPGAZSA-N CCCCc1cn(CCCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCCn4cc(CCCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1 chembl_34 4.0 [] [] [] fungi +MQCSPLAJEZMHTI-YWQXDYITSA-N CCCCc1cn(CCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCn4cc(CCCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1 chembl_34 4.0 [] [] [] fungi +GTQMRMOEUMSTDL-YWQXDYITSA-N CCCc1cn(CCCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCCn4cc(CCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1 chembl_34 4.0 [] [] [] fungi +FTXNYVQIBXDXAL-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(N(C)C)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RGKBYSKLWISOQJ-UHFFFAOYSA-N CCc1c(-c2ccc3c(cnn3C)c2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +LKIGGDMXUPZHER-UHFFFAOYSA-N CCc1c(-c2ccc(Cl)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FTXNYVQIBXDXAL-AWEZNQCLSA-N CCc1c(-c2ccc(N3CC[C@H](N(C)C)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FTXNYVQIBXDXAL-CQSZACIVSA-N CCc1c(-c2ccc(N3CC[C@@H](N(C)C)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FIGVLUNPJRWQAN-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(NC)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +KZTIOWHLMDBRAN-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(N)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HMGSTTSMILLVQX-XJKSGUPXSA-N CCc1c(-c2ccc(N3C[C@@H]4CCN(C)[C@@H]4C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JROQDFVZSDSITK-WMLDXEAASA-N CCc1c(-c2ccc(N3C[C@@H]4CCCN(C)[C@@H]4C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SPCGSOJZFPCFAE-XJKSGUPXSA-N CCc1c(-c2ccc(N3C[C@@H]4CCCN[C@@H]4C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKOCPVUCAGBXMY-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(CNC)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QDCKKGVSNQBFHE-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(NC)CC3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SUTMZVQFCFQAIP-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(N(C)C)CC3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ITXCAGAXKYCMEM-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCNCC3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JRIPFXGWBPUXDC-GFCCVEGCSA-N CCc1c(-c2ccc(N3CC[C@@H](O)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 8.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JRIPFXGWBPUXDC-LBPRGKRZSA-N CCc1c(-c2ccc(N3CC[C@H](O)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GHDFDCAUOXGBPR-UHFFFAOYSA-N CCc1c(-c2ccc(N3CCC(F)(F)C3)cc2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JIBGFYNTKACTHM-UHFFFAOYSA-N CCc1c(-c2cccc(N3CCC(N(C)C)C3)c2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +JKCDBRISYIMVKY-UHFFFAOYSA-N CCc1c(-c2cccc(N3CCC(NC)C3)c2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DAPZDNZAJRPWBR-UHFFFAOYSA-N CCc1c(-c2cccc(N3CCC(NCNC)C3)c2)[nH]c(=O)c2c(=O)[nH]sc12 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +DHEABXHJCJNANM-DHBRAOIWSA-N C[C@H](N)C(=O)N[C@@H](C)C(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.Cl chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DHEABXHJCJNANM-LTRMXRMOSA-N C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JBBZBEYCVAQYAK-NSOVKSMOSA-N COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JBBZBEYCVAQYAK-VSGBNLITSA-N COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CXCUJHGQNUEKSQ-UHFFFAOYSA-N COC(=O)CNC(=O)CNC(=O)Cc1ccc(NC(=O)CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +IWBSPENJRYICIY-DEOSSOPVSA-N CC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1)C(=O)NCB(O)O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RZTQDGOKJSTFME-DEOSSOPVSA-N CC(=O)NCCCC[C@H](NC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1)C(=O)NCB(O)O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ICJVQIOCGZMXMI-CJFMBICVSA-N COC(=O)[C@@H](CCCCn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1)NC(=O)[C@@H](C)NC(C)=O chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +MUSRFINHYBALAU-UHFFFAOYSA-N COC(=O)CNC(=O)CNC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CGCXVGDAYRGFJS-ROUUACIJSA-N COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QENCRAMSGVGQGW-HZPDHXFCSA-N COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CN(Cc1ccccn1)Cc1ccccn1 chembl_34 5.0 ['Pyridine alkaloids', 'Tripeptides'] ['Nicotinic acid alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QWRLNFQILKTXNZ-MUCZFFFMSA-N C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCc1ccc(NC(=O)CN(Cc2ccccn2)Cc2ccccn2)cc1.Cl chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JDUGBMWESRZYSJ-DNQXCXABSA-N COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCCc1ccc(NC(=O)CN(Cc2ccccn2)Cc2ccccn2)cc1 chembl_34 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +FGQHWJLZBYWDJW-UHFFFAOYSA-N Cc1ncccc1N(CCN(c1cccnc1C)c1cccnc1C)c1cccnc1C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZAJWGBZIRZZTKB-UHFFFAOYSA-N c1ccc(CNCCN(Cc2ccccn2)Cc2ccccn2)nc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CGCXVGDAYRGFJS-QZTJIDSGSA-N COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NFICAOXNCNODMO-UHFFFAOYSA-N COC(=O)CNC(=O)CNC(=O)Cc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SZFUVQKYGGYSKJ-FGZHOGPDSA-N COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SPYMIDCRTXLKRO-UHFFFAOYSA-N NCC(=O)NCC(=O)NCCc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YFLXOLNBWKTTOI-FGZHOGPDSA-N C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SVLOOLPKXURRGZ-UHFFFAOYSA-N CCOC(=O)Cc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ARGDRHSZNUWUMC-VWLOTQADSA-N COC(=O)CNC(=O)[C@H](CCCCNC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1)NC(C)=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HVNLYMOKEHQJNB-RLWLMLJZSA-N COC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1)NC(C)=O chembl_34 5.0 ['Pyridine alkaloids', 'Tripeptides'] ['Nicotinic acid alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +KOYABOOTLSUPMJ-VWLOTQADSA-N COC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LYFNBWQTRGJGMW-RLWLMLJZSA-N COC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1 chembl_34 4.5 ['Pyridine alkaloids', 'Tripeptides'] ['Nicotinic acid alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MZVCLYQBAOTMEC-RTBURBONSA-N COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CN(C)CCN(Cc1ccccn1)Cc1ccccn1 chembl_34 6.0 [] ['Nicotinic acid alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VGWQEGWRAKPYKL-XWVZOOPGSA-N CN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZSBVYWROHDFQRZ-LILSDYQESA-N OC1O[C@H](Cn2cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn2)[C@H](O)[C@H](O)[C@H]1O chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WHQLUYYDOZYPJB-UHFFFAOYSA-N CC(C)CCCC(C)CCOc1ccc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1 chembl_34 5.0 gram-positive +ZACDIIDAPODGNE-HKSFMPNISA-N COc1cc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)c(F)c(C)c1OC chembl_34 5.0 3.5 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NZBQFJZZPNJETE-OJAKKHQRSA-N Cc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)cc1 chembl_34 3.0 3.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BGOPHPXMJQZZQM-HJQYOEGKSA-N C[C@@H]1[C@@H](O)[C@H](O)[C@@H](c2ccccc2)N1C chembl_34 3.0 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +BWHCCKFILFAEPS-PIZZUKIDSA-N COc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)c(F)c1 chembl_34 3.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GJZNAEFHIYPPEM-HUXSOILUSA-N COc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)cc1 chembl_34 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +UNJNDZLTRZAQOZ-ICGCDAGXSA-N COCc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)cc1 chembl_34 6.0 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WCNPJVPXLWJQIR-HKSFMPNISA-N COc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)cc1OC chembl_34 4.0 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +APHDXBHETMWGOS-UHFFFAOYSA-N C[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(N2CCCCC2)c2ccccc21.[I-] chembl_34 5.5 5.0 gram-positive +MDMOCSQQUMCIHG-UHFFFAOYSA-N C[n+]1c(/C=C/c2c[nH]c3ccccc23)ccc2ccccc21.[I-] chembl_34 4.0 gram-positive +FNLPKEUBCJPPMF-UHFFFAOYSA-N C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(NCCN2CCCCC2)c2ccccc21.[I-] chembl_34 4.5 4.0 gram-positive +PYNJWWSAEZLRJD-UHFFFAOYSA-N CCN(CC)CCNc1cc(/C=C/c2cc3ccccc3[nH]2)[n+](C)c2ccccc12.[I-] chembl_34 4.0 4.0 gram-positive +FBTQRTOCSHSOBR-UHFFFAOYSA-N C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(N2CCOCC2)c2ccccc21.[I-] chembl_34 5.0 4.0 gram-positive +UHBDERFRGAIRCU-UHFFFAOYSA-N C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(N2CCCC2)c2ccccc21.[I-] chembl_34 5.0 4.0 gram-positive +IHHCMHBBQCAHBP-UHFFFAOYSA-N CC1CCN(c2cc(/C=C/c3cc4ccccc4[nH]3)[n+](C)c3ccccc23)CC1.[I-] chembl_34 5.0 4.0 gram-positive +DZHKIWYWQKXYMC-UHFFFAOYSA-N C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(N2CCCCC2)c2ccccc21.[I-] chembl_34 6.0 5.0 gram-positive +WJMLPGFICNNADA-UHFFFAOYSA-N C[n+]1c(/C=C/c2cc3ccccc3[nH]2)ccc2ccccc21.[I-] chembl_34 4.0 4.0 gram-positive +LYSRCNLKFLTRMK-UHFFFAOYSA-N C[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(NCCN2CCOCC2)c2ccccc21.[I-] chembl_34 4.0 gram-positive +JNFNOKHKWLHDGD-UHFFFAOYSA-N C[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(NCCN2CCCC2)c2ccccc21.[I-] chembl_34 4.0 4.0 gram-positive +AJZODROIOQRSQJ-UHFFFAOYSA-N CCN(CC)CCNc1cc(/C=C/c2c[nH]c3ccccc23)[n+](C)c2ccccc12.[I-] chembl_34 4.0 4.0 gram-positive +MMULTQVVGIGXKA-UHFFFAOYSA-N C[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(N2CCOCC2)c2ccccc21.[I-] chembl_34 5.0 4.0 gram-positive +XTJXQEHVSRTSNO-UHFFFAOYSA-N C[n+]1c(/C=C/c2c[nH]c3ccccc23)cc(N2CCCC2)c2ccccc21.[I-] chembl_34 5.0 4.0 gram-positive +CSYILRMQVCKHAM-UHFFFAOYSA-N CC1CCN(c2cc(/C=C/c3c[nH]c4ccccc34)[n+](C)c3ccccc23)CC1.[I-] chembl_34 5.0 4.0 gram-positive +PGJSUOOMNBEQDS-UHFFFAOYSA-N O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)ccc(C(c2csc(-c3ccccc3O)n2)c2ccc(O)c(C(=O)c3cc(Cl)c(Cl)[nH]3)c2O)c1O chembl_34 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +RXQLQHSDUYRSLI-UHFFFAOYSA-N O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)ccc(Cc2ccc(O)c(C(=O)c3cc(Cl)c(Cl)[nH]3)c2O)c1O chembl_34 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +JPGWTZORMBTNMF-UHFFFAOYSA-N O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O chembl_34 5.0 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +MADIKJAZYIGDAS-UHFFFAOYSA-N O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)ccc(Cc2cc(C(c3csc(-c4ccccc4O)n3)c3ccc(O)c(C(=O)c4cc(Cl)c(Cl)[nH]4)c3O)c(O)c(C(=O)c3cc(Cl)c(Cl)[nH]3)c2O)c1O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +UXWUFBABZCQQGQ-UHFFFAOYSA-N Fc1ccc(CN2CCN(Cc3ccc(F)cc3)C(Cn3ccnc3)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LWHSADHQUNMABG-UHFFFAOYSA-N CC(C)(C)c1ccc(CN2CCN(Cc3ccc(C(C)(C)C)cc3)C(Cn3ccnc3)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ALFUQYTWJOALDY-UHFFFAOYSA-N CC(C)c1ccc(CN2CCN(Cc3ccc(C(C)C)cc3)C(Cn3ccnc3)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DPBSNGNCJMLBES-UHFFFAOYSA-N CCc1ccc(CN2CCN(Cc3ccc(CC)cc3)C(Cn3ccnc3)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZBRUWUMSWHCDGC-UHFFFAOYSA-N COc1ccc(CN2CCN(Cc3ccc(OC)cc3)C(Cn3ccnc3)C2)cc1 chembl_34 5.0 [] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +DENJBDZZLWKBPZ-UHFFFAOYSA-N Clc1cc(Cl)cc(CN2CCN(Cc3cc(Cl)cc(Cl)c3)C(Cn3ccnc3)C2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RIZRHYXPAOYLPT-UHFFFAOYSA-N Brc1ccc(CN2CCN(Cc3ccc(Br)cc3)C(Cn3ccnc3)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZGTGKCZMGMVINR-UHFFFAOYSA-N Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)C(Cn3ccnc3)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TULICBGOTNSYQK-UHFFFAOYSA-N c1ccc(CN2CCN(Cc3ccccc3)C(Cn3ccnc3)C2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +IPANLARUYYFQFA-UHFFFAOYSA-N CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ncc([N+](=O)[O-])[nH]1 chembl_34 5.0 gram-positive +VAAJXLYPNXXQRD-UHFFFAOYSA-N C#CCN(C)c1nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c(-c2ccccc2)c1C#N.Cl chembl_34 5.0 [] [] [] fungi +GUOOYCBAHCJLRE-UHFFFAOYSA-N COc1nc(Cl)c(C#N)cc1C#N chembl_34 5.0 fungi +YKEPKFWKYHJUNN-UHFFFAOYSA-N COc1ccc2[nH]c3nc4c(c(N)c3c2c1)CCCC4 chembl_34, spark 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RDFDFPKQCZKUQW-UHFFFAOYSA-N C#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1.O=C(O)C(=O)O chembl_34 4.0 [] [] [] fungi +RYUHYOLRLQUVHQ-UHFFFAOYSA-N CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccccc1OC)CCCC3 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BOGDOQUBBKYJNM-UHFFFAOYSA-N C#CCNc1nc(Cl)c(C#N)cc1C#N chembl_34 4.0 [] [] [] fungi +RBFONXFPXSZWOK-UHFFFAOYSA-N C#CCNc1nc(NCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c(-c2ccccc2)c1C#N chembl_34 4.0 [] [] [] fungi +RWYXJYFXNRGLTG-UHFFFAOYSA-N C#CCN(C)c1nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c(-c2ccccc2)c1C#N chembl_34 4.5 [] [] [] fungi +QEXDYRFTUMHTEQ-GXDHUFHOSA-N N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZDHKVKPZQKYREU-UHFFFAOYSA-N Cl.ClCc1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZBNACESDSSHENJ-UHFFFAOYSA-N OCc1ccc(O)c2ncccc12 chembl_34, spark 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FSLNYYZJXMGKHK-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(C=O)cc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JGYJLNIKUIKBCO-UHFFFAOYSA-N CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccccc1OC)CCCC3.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XPAMOMHSMMPECG-UHFFFAOYSA-N O=C(CI)NCc1ccccc1 chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +RAJQURIXXBNLHY-UHFFFAOYSA-N CC(C)(C)OC(=O)n1c(COC(=O)NC2CCN(Cc3ccccc3)CC2)cc2cc(OCc3ccccc3)ccc21.O=C(O)C(=O)O chembl_34 4.5 [] [] ['Terpenoids'] fungi +XRFUQDYDFNWJSY-UHFFFAOYSA-N Cl.Nc1c2c(nc3[nH]c4ccccc4c13)CCCC2 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZGVCESZATUMTIM-UHFFFAOYSA-N N#Cc1c(N)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34, spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +PNHVJKSGYSASME-UHFFFAOYSA-N C#CCN(C)c1nc(NCCCC2CCN(Cc3ccccc3)CC2)c(C#N)c(-c2ccccc2)c1C#N.Cl chembl_34 4.0 [] [] [] fungi +BDQGTRWOFVSOQX-UHFFFAOYSA-N Cl.Oc1ccc(CCl)c2cccnc12 chembl_34 5.0 4.0 5.5 [] [] ['Alkaloids'] fungi +UQMJZLGIKHAOQZ-UHFFFAOYSA-N N#CC(C#N)=Cc1cccc([N+](=O)[O-])c1 chembl_34, spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +AYZGINZXVVKWKV-UHFFFAOYSA-N CCOC(=O)C(=Cc1ccccc1)C(C)=O chembl_34 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +JGOBHUWKRDXZEY-UHFFFAOYSA-N Oc1ccc(CCl)c2cccnc12 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +HXGMNEDRKJRKSV-UHFFFAOYSA-N CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C(C#N)=C(N)O1 chembl_34 4.0 fungi +FTCANKHCHNIQBL-UHFFFAOYSA-N COc1ccc(CCl)c2cccnc12 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BZLJSLREZDBQBR-UHFFFAOYSA-N CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(Cl)cc1 chembl_34 4.0 fungi +RQTJNXVWMWDNET-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1-c1ccccc1Nc1ccccc1 chembl_34 5.0 5.0 fungi +FQOLFJDWLBCWOF-UHFFFAOYSA-N Cc1cc(C)c(Nc2ccccc2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 chembl_34 4.0 5.0 fungi +QNQSZPGBAPIZJA-UHFFFAOYSA-N Cc1ccccc1Nc1ccccc1-c1ccccc1[N+](=O)[O-] chembl_34 5.0 4.5 gram-positive +UZMUDQFNZPSMQU-UHFFFAOYSA-N Cc1cc(C)c(Nc2ccccc2-c2ccccc2[N+](=O)[O-])c(C)c1 chembl_34 5.0 fungi +KJIJJTQWPCMUNO-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1-c1ccccc1N(Cc1ccccc1)c1ccccc1 chembl_34 4.0 fungi +PVXCTLUBDUIDJM-UHFFFAOYSA-N Cl.O=C(Nc1ccc(-c2n[nH]c(=S)o2)cc1)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JNEKROPUXBDAJT-UHFFFAOYSA-N COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)Nc3ccc(-c4n[nH]c(=S)o4)cc3)cn(C3CC3)c12.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KSOADVDITPUDLJ-UHFFFAOYSA-N CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ccc(-c5n[nH]c(=S)o5)cc4)cn1c23.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SWFFIYDTXFJNLU-FCVAESPPSA-N CN(C)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(N(C)C)cc4)nc3)cn2C)cn1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.5 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +MAUCLTAXFUDPMB-TTWKNDKESA-N CN(C)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SHEJIHIUNCHXKN-MIIBGCIDSA-N Cn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCN=[N+]=[N-])c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 gram-positive +VTHCAHKNQZARTJ-MIIBGCIDSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCC(=N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 [] [] ['Alkaloids'] fungi +ZCAYJRZGODJBLR-UHFFFAOYSA-N CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3nc(C(=O)NCCCN(C)C)c(CCC(C)C)s3)n(C)c2)n(C)c1 chembl_34 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +RCMJKNFPRBAWHN-KMXZHCNGSA-N Cn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +POWYPAKHMNCRSH-USRGLUTNSA-N COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cc2)c1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +MNBCOWHKVJEZBY-UHFFFAOYSA-N CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)N)cn3C)cn2C)nc1C(=O)NCCCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +DXYFFMSFQRKJCY-ZDTICIBISA-N COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +XDUWMXVYYFPIMG-UHFFFAOYSA-N COc1ccc(C(=N)Nc2cc(C(=O)Nc3nc(C(=O)NCCN4CCOCC4)c(CCc4ccccc4)s3)n(C)c2)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] fungi +CROYDXLGDBQTNP-QDBORUFSSA-N Cn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +OODGNIJRJPORLT-KJDUPKRESA-N COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCC(OC)CC5)n(C)c4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SVGZDIAMCMHQAB-RVDQCCQOSA-N CN(C)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc(N(C)C)cc4)nc3)cn2C)cn1C.O=C(O)C(F)(F)F chembl_34 6.0 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +OLZQYANIGNSBGD-IPZCTEOASA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/C4CC4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] fungi +WZKKSOZKAVNREZ-YEUQMBKVSA-N CC(C)n1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +UXABIRXJOJPZSD-UHFFFAOYSA-N CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sc(N)nc4C(F)(F)F)cn3C)cn2C)nc1C(=O)NCCCN(C)C.O=C(O)C(F)(F)F chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +XXWZTAKEEOHAHA-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4cc5ccccc5cn4)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 [] [] ['Alkaloids'] fungi +GQTDIPFOQDWZMO-UHFFFAOYSA-N CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ICWODMUJCUEUCI-USRGLUTNSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +CNAMCKMYJWISMG-UHFFFAOYSA-N CC(C)CCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4cnc5ccccc5c4)cn3C)cn2C)cc1C(=O)NCCCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +GGAUCEGKUQXEFF-UHFFFAOYSA-N CC(C)CCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)N)cn3C)cn2C)cc1C(=O)NCCCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +RQMSKWZNZRNVRN-UHFFFAOYSA-N Cc1ncc(Cn2cc(CCOS(C)(=O)=O)nn2)c(N)n1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MKISEMKRBHNOOV-UHFFFAOYSA-N COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)n(C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 4.0 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +BYCVYKAKIAMTDJ-CZEFNJPISA-N Cn1cc(NC(=O)c2ccc(/C=C/c3ccncc3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCN2CCOCC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KDQDLSLALKWYMR-RKKUYNIKSA-N Cn1cc(NC(=O)c2ccc(/C=C/c3ccncc3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCN2CCN(Cc3cccc4ccccc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +YRFOJOYSNHNJBC-CZEFNJPISA-N Cn1cc(NC(=O)c2ccc(/C=C/c3ccncc3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCCl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +VWBLSIRELNDQLX-IERUDJENSA-N COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(CCCc5cn(CCc6ccccc6)nn5)c4)n(C)c3)cc2)c1.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] fungi +MMKRFRBQSSNVHO-UHFFFAOYSA-N COc1cccc(C(=N)Nc2cc(C(=O)Nc3nc(C(=O)NCCN4CCOCC4)c(CCc4ccccc4)s3)n(C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +WUXSEEROUJDNHQ-USRGLUTNSA-N COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCC(O)CC5)n(C)c4)n(C)c3)cc2)c1.O=C(O)C(F)(F)F chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +ZDOZLYHKYDLPKD-IPZCTEOASA-N COCCOC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc(OC)cc5)cc4)cn3C)cn2C)CC1.O=S(=O)(O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LHKLXHLLWWQIHU-WEVVVXLNSA-N COCCOC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc(OC)cc5)nc4)cn3C)cn2C)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IZSZFTJASWJGTQ-CMDGGOBGSA-N COC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5cnc6ccccc6c5)cc4)cn3C)cn2C)CC1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +YNPAYYOOFCKXNU-SZKNIZGXSA-N CN(C)c1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +JPBIEQXUHFJHRM-DOLBFOAYSA-N COC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5ccc(N(C)C)cc5)nc4)cn3C)cn2C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] fungi +ABXAFKGLALZQSZ-UHFFFAOYSA-N COc1ccc(C(=N)Nc2cc(C(=O)Nc3nc(C(=O)NCCN4CCOCC4)c(CCc4ccccc4)s3)n(C)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 6.0 [] [] ['Alkaloids'] fungi +XMDPRYOMBWGONN-UHFFFAOYSA-N CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4cnc5ccccc5c4)cn3C)cn2C)nc1C(=O)NCCCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NURUJPNFBNIKEF-USRGLUTNSA-N COc1cccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cc2)c1.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +DQKIUHLOGFCLQF-UHFFFAOYSA-N CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4cnc5ccccc5c4)cn3C)cn2C)cn1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +CZAHTKMXGGUINR-UHFFFAOYSA-N CN(C)CCCn1cnc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)c1.O=C(O)C(F)(F)F chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +SNOAOAGMKZRTHM-JOKMOOFLSA-N CSc1ccc(/C=C/c2ccc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCN6CCOCC6)n(C)c5)n(C)c4)ccc3n2)cc1.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +NWLJXDAUTYVFAL-KJEVSKRMSA-N Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4ccc5ccccc5n4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +TXWKNGVRENGQBV-UHFFFAOYSA-N CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC=O)cn4C)cn3C)cn2C)nc1C(=O)NCCCN(C)C.O=C(O)C(F)(F)F chembl_34 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +RYKTZOICBHNJSP-IERUDJENSA-N Cn1cc(NC(=O)c2ccc(/C=C/c3cnc4ccccc4c3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCc2cn(CCc3ccccc3)nn2)c1.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +HLPHHAQMAZJXHV-BPWZRWDXSA-N COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(C(C)C)s4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +NVDCFQZKPBWTNS-UHFFFAOYSA-N CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=N)c4ccccc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] fungi +KPAAOIXOOMVQJX-ZEIDDFDZSA-N COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCCCC5)n(CCCc5ccccc5)c4)n(C)c3)cn2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VXWKMRSDEKFRAA-UHFFFAOYSA-N CC(C)n1cc(NC(=O)c2cc(NC(=O)c3cc4ccccc4oc3=O)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1.O=C(O)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZXVZOWGANBJPQX-CMDGGOBGSA-N COCCOC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(/C=C/c5cnc6ccccc6c5)cc4)cn3C)cn2C)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AAJJUKFANSGINO-UHFFFAOYSA-N CC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)N(C(=O)OC(C)(C)C)C1=O chembl_34 4.0 gram-positive +TXWYZZHOYUOABX-UHFFFAOYSA-N CC1CN(C(=O)OCc2ccccc2)OC1O chembl_34 4.0 [] [] ['Alkaloids'] fungi +HHAVGBXLGVYXFF-AWEZNQCLSA-N CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO chembl_34 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +JZQDODPYLJNGAI-HNNXBMFYSA-N CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccccc1 chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +GTMUEWKJZBNQFD-LFYQSXPISA-N C[C@]12CC[C@@H](O1)[C@H]1C=C[C@H](OC(=O)c3ccccc3)[C@H]12 chembl_34 4.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +HESVSBXGABTYCL-MPWZMCHYSA-N CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)C3[C@@]4(C)CC[C@@H](OC(=O)CN)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1 chembl_34 4.5 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +GGQFBISGRNGIAB-UFHHBJNDSA-N CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O/C(=N/C1CCCCC1)NC1CCCCC1 chembl_34 4.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +WKTGTHBGPXHLML-XAAIVEQSSA-N CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)C3[C@@]4(C)CC[C@@H](OC(=O)CCCCCN)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1 chembl_34 5.0 4.5 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CVOKVZDJBZUTQI-NCOOBBHVSA-N CCN/C(=N\CCCN(C)C)OC(=O)/C(CCC=C(C)C)=C1/C2C[C@@H](O)C3[C@@]4(C)CC[C@@H](O)[C@@H](C)C4CC[C@]3(C)[C@@]2(C)C[C@@H]1OC(C)=O chembl_34 5.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +QFISNIMASPQVLU-WGGSRIOKSA-N CC(=O)O[C@H]1C[C@@]2(C)C(C[C@@H](O)C3[C@@]4(C)CC[C@@H](OC(=O)c5ccccc5C(=O)O)[C@@H](C)C4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)OCc1ccccc1 chembl_34 4.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +BLVGIERQDDNMGO-UHFFFAOYSA-N Cl.N=C(N)Nc1nc(-c2c[nH]c3ccccc23)cs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PUXKJRCDNKDOOD-UHFFFAOYSA-N [O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.[Zn].c1ccc2c(-n3cc(CN4CCCNCCN(Cc5cn(-c6cccc7ccccc67)nn5)CCCNCC4)nn3)cccc2c1 chembl_34 5.0 5.0 fungi +FWPDYKWZVSDZRF-SBFGRCFWSA-N CCN1C(=O)c2cccc3c(-c4c[n+](CCN5CCCNCCN(CC[n+]6cc(COc7ccc8c(c7)CC[C@@H]7[C@@H]8CC[C@]8(C)C(=O)CC[C@@H]78)[nH]n6)CCCNCC5)n[nH]4)ccc(c23)C1=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2] chembl_34 5.0 4.0 gram-positive +NEMDFEMBBWLPOQ-CVKSISIWSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)CN chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +GDFKLWSAIIYISK-APPFBDBLSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)[C@H](C)N chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +SEAOBEOENXQQAE-CJMONDCSSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)[C@@H](N)C(C)C chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +RAHJEPTXVFWHGP-DKDMPXKVSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)[C@H](N)CC(C)C chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +QHTNGFQBVYRXCX-HPIYWVKOSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)[C@H]1CCCN1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +NKDHLMZTSNXNGK-SLINDLKMSA-N CCC(C)[C@H](N)C(=O)NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC/C1=N\OC chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +VGOOFPCREUDNIG-VXEZEOPZSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)[C@H](N)Cc1ccccc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +BYQHRYUDQPGCFU-DQUZWIIASA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)[C@H](N)CO chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +SGPZQIZMQZJDRY-VXEZEOPZSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)[C@H](N)Cc1ccc(O)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +KDJRSGNFHPBBBD-FFBSDTBLSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)[C@H](N)[C@H](C)O chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +CVOYRZBQULBMNZ-MUFRIFMGSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)CNC(=O)CN chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +HKUFSBZVUWDDIH-FDAWAROLSA-N CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1NC(=O)C(C)NC(=O)C(C)N chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +MHFJYVWFBPABTI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(F)cc21 chembl_34 4.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RALLCUWIHFDCON-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(Nc3ncccn3)cc21 chembl_34 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VYHXIXNLLUTRGB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(Nc3n[nH]c(N)n3)cc21 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IFGXNBMBHOWBID-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(Nn3c(=O)cc[nH]c3=O)c(F)c21 chembl_34 4.0 4.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SRTQKZRVUORFBR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(Nn3c(=O)[nH]cc(F)c3=O)c(F)c21 chembl_34 3.0 4.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +AIBMUVBHNFCEHM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NNc3c[nH]c(=O)[nH]c3=O)c(F)c21 chembl_34 4.0 4.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZAECGVWPNLTKJY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NNc3ncccn3)c(F)c21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WDRINSXIKFHHPJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(NNc3n[nH]c(N)n3)c(F)c21 chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +SBFGBDRUAPIHFO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cc4ccccc4oc3=O)cc21 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +WXKZKZMXNMUJIN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cc4cc(Br)ccc4oc3=O)cc21 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +JRGMZYRNPNRTEG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3cc4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LJCCDSXAZBHQFG-UHFFFAOYSA-N CCOc1cccc2cc(-c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)c(=O)oc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QCPHMGCRMFZMRG-UHFFFAOYSA-N CCN(CC)Cc1cn(-c2cc3c(cc2F)c(=O)c(C(=O)NO)cn3C2CC2)nn1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +CUXWNBHNKCFWPP-UHFFFAOYSA-N CCCN(CCC)Cc1cn(-c2cc3c(cc2F)c(=O)c(C(=O)NO)cn3C2CC2)nn1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DYVFHXMVUCKWAS-UHFFFAOYSA-N O=C(NO)c1cn(C2CC2)c2cc(-n3cc(CN4CCCCC4)nn3)c(F)cc2c1=O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JCGBHXJCELBQKW-UHFFFAOYSA-N O=C(NO)c1cn(C2CC2)c2cc(-n3cc(CN4CCOCC4)nn3)c(F)cc2c1=O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XYVDPEBVRCPGSY-UHFFFAOYSA-N Cc1ccc2nc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)sc2c1 chembl_34 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DRARVLFZUMBHTL-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1nc2ccc(F)cc2s1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QQPHULXAISTRTN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc(Cl)cc5s4)CC3)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OTNJICGWDOGXPO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5c(Cl)ccc(Cl)c5s4)CC3)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IDQFNZLNXUEMRT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)CC3)cc21 chembl_34 4.0 4.0 gram-positive +IMXCUDPXNIHFRK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc(C)cc5s4)CC3)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OGNIYESFLIUZNA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc(F)cc5s4)CC3)cc21 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GVKUFVACZUWWDX-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4c(Cl)cccc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PTOXBKVTNCKUCE-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4ccc(Cl)c(Cl)c4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OIASIEKXOHSITA-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4c([N+](=O)[O-])cccc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.0 4.0 gram-positive +VBZSPIBFEFLCGO-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4c(C)cccc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KGRFVKWRZIIAPS-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4c(F)cccc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MRYLOXVNEOBVCI-MHTZHOPKSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\Nc4ccccc4)c4ccccc4)CC3)cc21 chembl_34 4.0 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XTDOXMHIIDJOTF-NHFJDJAPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\N)c4ccccc4)CC3)cc21 chembl_34 4.5 4.5 [] [] [] gram-positive +QJHVIZSPACDNEN-LHLOQNFPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\O)c4ccccc4)CC3)cc21 chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YIEAOVSDDZGBHJ-RRAHZORUSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/NC(N)=O)c4ccccc4)CC3)cc21 chembl_34 4.5 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KQMOHOACIUOPHG-MEFGMAGPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OC)c4ccccc4)CC3)cc21 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZDJFMIZTCQYLKY-YLHCSOALSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/Nc4ccccc4)c4ccc(OC)cc4)CC3)cc21 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +GGJBBDBPKLBTRY-IADYIPOJSA-N COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=N\N)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +YDWVSTDYFWKMRH-SLMZUGIISA-N COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=N\O)cc1 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +ACSWPZMJPCXYIW-JBASAIQMSA-N COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=N/NC(N)=O)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +FRFUZQGAPHNGMS-SLMZUGIISA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OC)c4ccc(OC)cc4)CC3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IEZKUNSFAHVJNG-YLHCSOALSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/Nc4ccccc4)c4ccc(C)cc4)CC3)cc21 chembl_34 4.0 5.0 [] [] [] gram-negative +MKZQBUWEAWGSON-HFTWOUSFSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/N)c4ccc(C)cc4)CC3)cc21 chembl_34 5.0 4.5 [] [] [] gram-positive +VVIZSLWGTVNNHB-MEFGMAGPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccc(C)cc4)CC3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HUMGJUKVRZHYBC-SWKFRHMKSA-N Cc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=N\NC(N)=O)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +LKUSVTFYCIWWPS-SLMZUGIISA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OC)c4ccc(C)cc4)CC3)cc21 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +QYECYSVBMYCZON-MHTZHOPKSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\Nc4ccccc4)c4ccc([N+](=O)[O-])cc4)CC3)cc21 chembl_34 4.0 4.0 gram-positive +NHBRUWRJPYSDJR-OOAXWGSJSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/N)c4ccc([N+](=O)[O-])cc4)CC3)cc21 chembl_34 5.0 4.5 gram-positive +CZSFTKGQDJVVFB-QOMWVZHYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccc([N+](=O)[O-])cc4)CC3)cc21 chembl_34 4.5 4.5 gram-positive +NZEVKWYUTFVILR-RRAHZORUSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/NC(N)=O)c4ccc([N+](=O)[O-])cc4)CC3)cc21 chembl_34 5.0 4.5 gram-positive +MKJVRXRSUQKOOQ-MEFGMAGPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OC)c4ccc([N+](=O)[O-])cc4)CC3)cc21 chembl_34 4.5 4.5 gram-positive +JLBXVUROXGMNIF-UHFFFAOYSA-N COc1c(N2CCN(C(O)Cn3cc([N+](=O)[O-])nc3Cl)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 5.0 gram-positive +XUOMHQBNPZYRTE-BPAMGIGYSA-N COc1c(N2C[C@H]3CCCN(C(O)Cn4cc([N+](=O)[O-])nc4Cl)[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 6.0 gram-positive +WTVAIHYRSAHRAI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4cc([N+](=O)[O-])nc4Cl)CC3)c(OC)c21 chembl_34 4.0 gram-positive +IXCSIMILLUKAKQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4cc([N+](=O)[O-])nc4Cl)CC3)nc21 chembl_34 5.0 gram-positive +BYNKFCFUNRJHOS-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4cc([N+](=O)[O-])nc4Cl)C(C)C3)c(F)c21 chembl_34 5.5 4.5 gram-positive +ZAHHLSHRPPIOGT-UHFFFAOYSA-N O=C(O)c1cn(CCF)c2c(F)c(N3CCN(CC(O)Cn4cc([N+](=O)[O-])nc4Cl)CC3)c(F)cc2c1=O chembl_34 5.0 gram-positive +HRFPIIKAQWJPDM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCN(CC(O)Cn4cc([N+](=O)[O-])nc4Cl)CC3)c(F)cc2c1=O chembl_34 5.5 5.0 gram-positive +PULXCPCPMOSDJF-UHFFFAOYSA-N COc1c(N2CCCC(N(C)CC(O)Cn3cc([N+](=O)[O-])nc3Cl)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 5.0 gram-positive +AAKOGHJSEYTAFR-UHFFFAOYSA-N COc1c(N2CCN(CC(O)Cn3cc([N+](=O)[O-])nc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 5.0 gram-positive +HMBPKPGYHSMDEA-DGNGOZCVSA-N COc1c(N2C[C@@H]3CCCN(CC(O)Cn4cc([N+](=O)[O-])nc4C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 5.0 gram-positive +FVKSMZMVRFKXNO-UHFFFAOYSA-N COc1c(N2CCCC(N(C)CC(O)Cn3cc([N+](=O)[O-])nc3C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 5.5 gram-positive +AAKOGHJSEYTAFR-JRZJBTRGSA-N COc1c(N2CCN(C[C@H](O)Cn3cc([N+](=O)[O-])nc3C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.0 4.0 gram-positive +HMBPKPGYHSMDEA-SGXKBVARSA-N COc1c(N2C[C@@H]3CCCN(C[C@H](O)Cn4cc([N+](=O)[O-])nc4C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 6.0 gram-positive +FVKSMZMVRFKXNO-QRWMCTBCSA-N COc1c(N2CCCC(N(C)C[C@@H](O)Cn3cc([N+](=O)[O-])nc3C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 5.0 gram-positive +KOYYTGLNHXNMFO-STBIYBPSSA-N COc1c(N2CCN(C/C(C)=N/Nc3ccccc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CKOUZIUQGXIJSQ-OCSSWDANSA-N COc1cccc(N/N=C(\C)CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +GCYSLAHPAHILJF-OKCVXOCRSA-N COc1c(N2CCN(C/C(C)=N/Nc3ccc(F)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +PXJPTIAAXUTQAG-OKCVXOCRSA-N COc1c(N2CCN(C/C(C)=N/Nc3ccc(Cl)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +GIZRUNKTEJOPQE-MHDJOFBISA-N COc1c(N2CCN(C/C(C)=N/Nc3ccc(C(F)(F)F)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +HAVMDDZOEGAQAP-IBBHUPRXSA-N COc1c(N2CCN(C/C(C)=N/Nc3ccc(F)c(Cl)c3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +IQGOVBZKDYOXRJ-MUFRIFMGSA-N COc1c(N2CCN(C/C(C)=N/Nc3ccncc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AJBKUUIAXOCRQC-MUFRIFMGSA-N COc1c(N2CCN(C/C(C)=N/Nc3ccccn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +LJEHMLLJPLLQOY-KPGMTVGESA-N COc1c(N2CCN(C/C(C)=N/Nc3nc4ccccc4[nH]3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UNRLYOHWLJTYHY-WCMJOSRZSA-N COc1c(N2CCN(C/C(C)=N/Nc3nc4ccccc4s3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IHPUPTWAYPOMPQ-KVAAJVFYSA-N COc1c(N2CCN(C/C(C)=N/Nc3ccnc4cc(Cl)ccc34)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SUYXSTKNQLQMMY-OCSSWDANSA-N COc1c(N2CCN(C/C(C)=N/NC(=O)c3ccccc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +BEMQOFHZCMWJCI-KBVAKVRCSA-N COc1ccc(C(=O)N/N=C(\C)CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JAWLZDVEOSLNTQ-OKCVXOCRSA-N COc1c(N2CCN(C/C(C)=N/NC(=O)c3ccc(O)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WLRUPDIETSCDOL-WCMJOSRZSA-N COc1c(N2CCN(C/C(C)=N/NC(=O)c3ccc(F)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VAMPXCHSMLTICA-WCMJOSRZSA-N COc1c(N2CCN(C/C(C)=N/NC(=O)c3ccc(Cl)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +IJLAOVQGGTXXHY-OKCVXOCRSA-N COc1c(N2CCN(C/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 gram-positive +BOEZUGCRASJKFS-UHFFFAOYSA-N COc1c(N2CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 gram-positive +DPUGIJWOXWUKDT-UHFFFAOYSA-N COc1c(N2CCN(CCCn3cc([N+](=O)[O-])nc3C)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.0 gram-positive +OTBXPAOOMKCANG-UHFFFAOYSA-N COc1c(N2CCN(CCn3cncn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FILDTXRBBJSECM-UHFFFAOYSA-N COc1c(N2CCN(CCn3ccnn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QNPSDANEGMSYKB-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)oc4=S)CC3)cc21 chembl_34 7.0 8.0 6.0 gram-negative +KAZLPCHAMJAZGV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)oc4=S)CC3)c(F)cc2c1=O chembl_34 8.0 8.0 8.0 gram-positive +QJLHHDSYZZUESC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(Cc5ccccc5)c4=S)CC3)cc21 chembl_34 7.0 7.0 7.0 gram-positive +SFUROTUPTFQNHI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(Cc5ccccc5)c4=O)CC3)cc21 chembl_34 7.0 7.0 7.0 gram-positive +PVSNENYKLZDWGD-UHFFFAOYSA-N CCn1c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c1=S chembl_34 7.0 7.0 7.0 gram-positive +FFIFQVQKXOSUOM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(-c5ccccc5)c4=S)CC3)cc21 chembl_34 7.0 7.5 7.0 gram-negative +QOLUYAFFDWNKLU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(-c5ccccc5)c4=O)CC3)cc21 chembl_34 7.0 7.5 7.0 gram-negative +GQWKQVRRLUCKIQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(-c5ccc(F)cc5)c4=S)CC3)cc21 chembl_34 7.0 6.5 7.0 gram-positive +HFNOBLYEHMBLMC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4nc(CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(-c5ccc(F)cc5)c4=O)CC3)cc21 chembl_34 7.0 7.0 7.0 gram-positive +HBMUUHFUCBYLQP-OOGFAMDPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cc(CO[C@H]4OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)nn3)c(F)c21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NUUIBTFMZLBKIL-HUQNYZQUSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cc(CO[C@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(F)c21 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NUUIBTFMZLBKIL-GXXPTHJVSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cc(CO[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)nn3)c(F)c21 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +GSHSWSGJLUHYAW-PJEXQPMQSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cc(CO[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(C)=O)nn3)c(F)c21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HBMUUHFUCBYLQP-WTNCGITKSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cc(CO[C@H]4OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(F)c21 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +HBMUUHFUCBYLQP-WALYIZILSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cc(CO[C@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(F)c21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LPMFHTVTKMYXRF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(cc(F)c3nn(CN(N4CCCC4)N4CCCC4)c(=O)n32)c1=O chembl_34 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +CHJSOGGRTSFENL-UHFFFAOYSA-N Nc1c(Nc2ccccc2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XWVINCJGPUMJDW-UHFFFAOYSA-N Cc1ccc(Nc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2N)cc1 chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UPOWGOFDVOFGAT-UHFFFAOYSA-N COc1ccc(Nc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2N)cc1 chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DSNAPVJRCJFVLI-UHFFFAOYSA-N Nc1c(Nc2ccc(Cl)cc2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WCHYMGQVZRZDGX-UHFFFAOYSA-N Nc1c(Nc2ccc(F)cc2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IVNCRXJTBXEVCT-UHFFFAOYSA-N Cc1ccc(-n2nnc3c4c(cc(F)c32)c(=O)c(C(=O)O)cn4C2CC2)cc1 chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DKILRMNHONCHBP-UHFFFAOYSA-N COc1ccc(-n2nnc3c4c(cc(F)c32)c(=O)c(C(=O)O)cn4C2CC2)cc1 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VOCUHJQQHGGHSP-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(cc(F)c3c2nnn3-c2ccc(Cl)cc2)c1=O chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FXJPAOCMGHHSCM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(cc(F)c3c2nnn3-c2ccc(F)cc2)c1=O chembl_34 7.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SSKMJLXZQREERE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CCO3 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +PYLOUDRBBDQDTO-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1COC3 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +URKPFPJAAKUQDX-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CCC3 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +UAMTWZINZZRALQ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CC=C3 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +SLLHJWJNIZVWNQ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CN=C3 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +GWQQGUTVSYNRGS-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CNC3 chembl_34 7.0 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FYOFYTSGJWEZNY-UHFFFAOYSA-N CN1Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCCC2C1 chembl_34 4.0 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ZFVXNUBLUZZPJL-UHFFFAOYSA-N CC(=O)N1Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCCC2C1 chembl_34 7.0 7.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZAULWXLIJFMPGD-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1C[S+]([O-])C3 chembl_34 5.5 5.5 gram-positive +JLKIGBFIALTBPL-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CS(=O)(=O)C3 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +MCKAOKHMZZEKTH-UHFFFAOYSA-N O=C1CC2CCCN2c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KMWDWPRQBXNZJY-LSHDLFTRSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1C/C(=N\O)C3 chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +GOAAJYHWLDKFKM-FOKLQQMPSA-N C/N=C1/Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCCC2C1 chembl_34 7.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZFUXGSLLZCHPTL-FOKLQQMPSA-N CO/N=C1/Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCCC2C1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +RSBDRGKDDVTOJN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CC(O)C3O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WALRVPIVKZEJRB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1C(=O)NC3 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XCMXGAWVDBMBMG-PWSUYJOCSA-N N[C@@H]1C[C@@H]2CC=Cc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +XCMXGAWVDBMBMG-ZYHUDNBSSA-N N[C@@H]1C[C@H]2CC=Cc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XCMXGAWVDBMBMG-JQWIXIFHSA-N N[C@H]1C[C@@H]2CC=Cc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 7.5 [] [] ['Alkaloids'] gram-negative +XCMXGAWVDBMBMG-CMPLNLGQSA-N N[C@H]1C[C@H]2CC=Cc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +WSSQECFOHWIOCC-PWSUYJOCSA-N N[C@@H]1C[C@@H]2CCCc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +WSSQECFOHWIOCC-ZYHUDNBSSA-N N[C@@H]1C[C@H]2CCCc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +WSSQECFOHWIOCC-JQWIXIFHSA-N N[C@H]1C[C@@H]2CCCc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WSSQECFOHWIOCC-CMPLNLGQSA-N N[C@H]1C[C@H]2CCCc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +NJXMNWCEZSXECX-KOLCDFICSA-N N[C@@H]1C[C@H]2COCc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 8.0 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NJXMNWCEZSXECX-ONGXEEELSA-N N[C@H]1C[C@H]2COCc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 7.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSMNMLQIWHFWAK-GXSJLCMTSA-N N[C@H]1C[C@H]2CCOc3c(c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c34)N2C1 chembl_34 8.0 7.5 [] [] ['Alkaloids'] gram-positive +KZNQXATUOHSRHR-JKSUJKDBSA-N N[C@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C=CC[C@H]12 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +KZNQXATUOHSRHR-HZPDHXFCSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C=CC[C@H]12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +IFCSMPVIARGNPA-JKSUJKDBSA-N N[C@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3CCC[C@H]12 chembl_34 8.0 7.5 [] [] ['Alkaloids'] gram-positive +IFCSMPVIARGNPA-HZPDHXFCSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3CCC[C@H]12 chembl_34 8.0 7.5 [] [] ['Alkaloids'] gram-positive +DXDXKLSOWWPCNV-LSDHHAIUSA-N N[C@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3COC[C@H]12 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +DXDXKLSOWWPCNV-HUUCEWRRSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3COC[C@H]12 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +XWVCFFBCBSOIGZ-LSDHHAIUSA-N N[C@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C=NC[C@H]12 chembl_34 6.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XWVCFFBCBSOIGZ-HUUCEWRRSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C=NC[C@H]12 chembl_34 5.0 6.5 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QIMAWNLEIWYJFA-LSDHHAIUSA-N N[C@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3CNC[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QIMAWNLEIWYJFA-HUUCEWRRSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3CNC[C@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SPCFUBNDVBETDX-HUUCEWRRSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3C=C[C@H]12 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +VEBOIOWTDZMWCD-HUUCEWRRSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3CC[C@H]12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +DHTPOLDOOWIYJX-CHWSQXEVSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3SC[C@H]12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +NQQSYDXTYQLIMP-YWOMLXPBSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3/C=C\CC[C@H]12 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +KOGGTXFYSVISQZ-IAGOWNOFSA-N N[C@@H]1CCN2c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3CCCC[C@H]12 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +JECVRHKBOILJLN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(Cl)c21 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +IKVPAVDDKLTFIJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(Cl)c21.Cl chembl_34 6.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QAXGMNQJILJNRC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC3)c(Cl)c21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KIHHMVUQQQHGJI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCC3)c(Cl)c21 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +VKHLGPFBZGZMEJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC(C)C3)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZJHNLQLEEPKVTF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCC(C)C3)c(Cl)c21 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +BBZIAWDFPATANJ-CTYAKMLPSA-N CCO/N=C1/CN(CCCn2cc(CN3CCCC4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)CC43)nn2)c2ccc(F)cc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZHYCRHIGMFVYHF-VIFPVBQESA-N C[C@H]1COc2c(-c3cc4cc(Br)ccc4oc3=O)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +XWXJGEXQZPPMGN-KYPLJMFUSA-N C[C@H]1Cn2cc(C(=O)NCCC(=O)NCCCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(c32)O1 chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GRXHDAQKQSGJNH-RCMAJTQQSA-N C[C@H]1Cn2cc(C(=O)NCCC(=O)NCCC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC3=O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(c32)O1 chembl_34 4.0 ['Cyclic peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PABLPWBRGWXINR-DGWQFIMHSA-N C[C@H]1Cn2cc(C(=O)NCCC(=O)NCCC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC3=O)c(=O)c3cc(F)c(F)c(c32)O1 chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HXIPQOSZUXSRMQ-JTQLQIEISA-N C[C@H]1COc2c(-c3cc4ccccc4oc3=O)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MXCRIBMLPDYODH-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCCC3)c(F)cc2c1=O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +TZHZWIQBEZEMCF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCCCCC3)c(F)cc2c1=O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +QBIGBCHCJJUSLF-UHFFFAOYSA-N CN(C)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 4.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SLWFFCMIGQQIHU-UHFFFAOYSA-N CCN(CC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SSXVSGVSJBPOQG-UHFFFAOYSA-N CCCCN(CCCC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HSYQEZWKAMQPDU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCCC3)cc21 chembl_34 6.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RAWGGSALHMYDNF-UHFFFAOYSA-N CCN(CC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2CC chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DLVFDTFUJCAORF-UHFFFAOYSA-N CCCCN(CCCC)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2CC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ODOFTUIHVVTJRI-UHFFFAOYSA-N Cl.NCCNc1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +SJZBHOPOAMITJC-UHFFFAOYSA-N CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +JJWDELPVPRCLQN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GCORGCBTOGJKDA-UHFFFAOYSA-N CCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +VWKFWOJPLCCKIB-UHFFFAOYSA-N CCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PHQXPIXTJQDIMI-UHFFFAOYSA-N Cl.O=C(O)c1cn(Cc2ccccc2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JARADKMCAATMGG-UHFFFAOYSA-N COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)cc1.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PNVWBMWUXTVDLL-UHFFFAOYSA-N O=C(NN1C(=O)CCC1=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CRGRPPMZLMMPLY-INIZCTEOSA-N C#CC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO chembl_34 4.5 [] [] [] gram-negative +QZRSXKLGTUVZGF-AWEZNQCLSA-N C#CC[C@H](NC(=O)c1ccc(OCC#CC)cc1)C(=O)NO chembl_34 4.0 [] [] [] gram-negative +PSAPSBKCOAXOTB-KRLNPVGBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCCn2cc(-c3ccccc3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RWXSQQCRSOZJRD-WBBNUDACSA-N CCCCc1ccc(-c2cn(CCCNC(=O)O[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]4O[C@@H](C)C[C@@H](N(C)C)[C@@H]4O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)O)nn2)cc1 chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QZQAEDLHNNPSSC-KLOQVPORSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YQXBTEDAUSRCDN-KPNZNCHFSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JKPDHOOFEMYRGT-KUGSJEKUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCCn2cc(-c3cccc(N)c3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MAJBLWUNBZIULE-ORXPIFLUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCCn2cc(-c3ccccc3OC)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GBFGMKJZXJLSRF-KUGSJEKUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCCn2cc(-c3ccc(Cl)cc3)nn2)[C@]1(C)O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OWFSCLCXHUSKNX-KUGSJEKUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCCn2cc(-c3cccc(Br)c3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PVVMKYATVDKFBA-FMUQZISQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccccc3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VKSAFCIMUSHBKI-KRLNPVGBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccc(C)cc3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HKPOEEXNDBNAAQ-KRLNPVGBSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3cccc(C)c3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FKUOYKSXLKAYDN-HRQFJANKSA-N CCc1ccc(-c2cn(CCNC(=O)O[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]4O[C@@H](C)C[C@@H](N(C)C)[C@@H]4O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)O)nn2)cc1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OQAHKBBAJIIUAJ-FBWUBGJWSA-N CCCc1ccc(-c2cn(CCNC(=O)O[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]4O[C@@H](C)C[C@@H](N(C)C)[C@@H]4O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)O)nn2)cc1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HEFDEBCMZCBYSV-KJWUZWFSSA-N CCCCc1ccc(-c2cn(CCNC(=O)O[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]4O[C@@H](C)C[C@@H](N(C)C)[C@@H]4O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)O)nn2)cc1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GJOWWZSQAAUYRZ-IGCOTSRQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccc(C(C)(C)C)cc3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YFVBRVARQIHUNU-CGOREPIDSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QLVSZOZYQPXMQQ-IEVGFPJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3cccc(N)c3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZCLTYCMXLJVMBX-KUGSJEKUSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccc(OC)cc3)nn2)[C@]1(C)O chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PQNBLUTVRQULRR-NQNWSRFNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccccc3OC)nn2)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GGXVWWFPVBHSTF-HRQFJANKSA-N CCOc1ccc(-c2cn(CCNC(=O)O[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@H]4O[C@@H](C)C[C@@H](N(C)C)[C@@H]4O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)O)nn2)cc1 chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HVHXDZZGSKLROP-IEVGFPJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccc(F)cc3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUOPJXMKYQGOCG-IEVGFPJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3cccc(F)c3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SANDDMPNPHYDRX-IEVGFPJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccc(Cl)cc3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DMBBKOJNGTXPEV-IEVGFPJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3cccc(Cl)c3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NNUNQMPSVTUPGW-IEVGFPJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccccc3Cl)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RAEGEHNSDMYCLS-IEVGFPJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3cccc(Br)c3)nn2)[C@]1(C)O chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GSFXQISBSIPZAL-IEVGFPJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3cccc([N+](=O)[O-])c3)nn2)[C@]1(C)O chembl_34 4.0 4.0 gram-positive +UNBHZBPAATXKNF-IEVGFPJWSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC(=O)NCCn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)[C@]1(C)O chembl_34 4.0 4.0 gram-positive +SPBBTQBMHDKPDW-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cccnc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GMVBETAXYNCPBH-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccccc2F)nn1)c1cccnc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UPBNGXADQPHMLX-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(CNC(=O)c3ccccc3)nn2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BAJGKZGOWFYPSB-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1ccccc1 chembl_34 4.0 4.0 gram-positive +UNJJTTURXUMURZ-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cccnc1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HTZQUIXNDNTGMM-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cnccn1 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +RNDOBQBCWAMOFZ-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cnccn1 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +VXQXBDSTGSYXKQ-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccccc2F)nn1)c1ccccc1 chembl_34 5.0 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +QDBIIEZZUZNQHJ-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccccc2F)nn1)c1cccnc1 chembl_34 4.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KESWSHGZMGCZGV-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(COC(=O)c3cccnc3)nn2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZQSDDAWHPSRPIL-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cnccn1 chembl_34 5.0 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XAXBUKWSOHIBLU-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cnccn1 chembl_34 5.0 4.5 gram-positive +XGIBMWPRJQVLGI-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cccnc1 chembl_34 5.0 5.0 gram-positive +RGFAEWXMJQTTKD-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(CNC(=O)c3cccnc3)nn2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HJXOJDBNOGKENW-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccccc2F)nn1)c1cnccn1 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +KGGRTPVLHFEWSM-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cnccn1 chembl_34 6.0 5.0 gram-positive +MGJASOHRVRWLER-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(CNC(=O)c3cnccn3)nn2)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +RIOHCKUJHQJDQN-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1ccccc1 chembl_34 5.0 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +ITUDXWAHBOOPOP-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(COC(=O)c3ccccc3)nn2)cc1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +KDICOBRDFCESMR-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cccnc1 chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WQXBTDNIPXHCOY-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cccnc1 chembl_34 5.0 5.0 gram-positive +PALLPPJVOSDMHY-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccccc2F)nn1)c1cnccn1 chembl_34 5.0 4.5 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IRDOBSLSBKQGFT-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1cnccn1 chembl_34 5.0 5.0 ['Carboline alkaloids', 'Pyrazine and Piperazine alkaloids'] ['Tryptophan alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +SNYBOXGXIGHRNJ-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(COC(=O)c3cnccn3)nn2)cc1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PJXMKPGYOWVILN-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(CSc3nnc(-c4cnccn4)o3)nn2)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XZLAQQCLNUEJBH-UHFFFAOYSA-N Fc1ccc(Cn2cc(CSc3nnc(-c4cnccn4)o3)nn2)cc1 chembl_34 5.0 4.5 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +YUCOJHIOGLHXSJ-UHFFFAOYSA-N FC(F)(F)c1ccc(Cn2cc(CSc3nnc(-c4cnccn4)o3)nn2)cc1 chembl_34 5.0 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HIUWHFZEABSOOT-UHFFFAOYSA-N Cc1ccc(Cn2cc(CSc3nnc(-c4cnccn4)o3)nn2)cc1 chembl_34 5.0 5.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +MIQAOXNDJPIGJI-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(CSc3nnc(-c4cccnc4)o3)nn2)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +UPGSORKHHIDNLF-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cn2cc(CSc3nnc(-c4cccnc4)o3)nn2)cc1 chembl_34 5.0 4.5 gram-positive +YMHYMXDDHZXPEK-UHFFFAOYSA-N FC(F)(F)c1ccc(Cn2cc(CSc3nnc(-c4cccnc4)o3)nn2)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XQJRBVKUFAUWEL-UHFFFAOYSA-N Fc1ccccc1Cn1cc(CSc2nnc(-c3cccnc3)o2)nn1 chembl_34 4.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BOOVSNOWJWKKPJ-UHFFFAOYSA-N Cc1ccc(Cn2cc(CSc3nnc(-c4cccnc4)o3)nn2)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IIZUMDIPZBLEAB-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccc(F)cc2)nn1)c1cccnc1 chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IOBCWRQZTCCMEU-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1ccccc1 chembl_34 4.0 gram-positive +APFCQLXTKXWXMM-UHFFFAOYSA-N O=C(OCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YZLFUKRBWTUEJP-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FXLCGUREZULBGF-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +FZWUQRVFOWQRKW-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccccc2F)nn1)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PHHSKHAGCZQOPO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Cn2cc(CSc3nnc(-c4cnccn4)o3)nn2)cc1 chembl_34 5.0 5.0 gram-positive +TTWCYQBSKNSSKX-UHFFFAOYSA-N Fc1ccccc1Cn1cc(CSc2nnc(-c3cnccn3)o2)nn1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +SJWZENJHNGICKR-UHFFFAOYSA-N Fc1ccc(Cn2cc(CSc3nnc(-c4cccnc4)o3)nn2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RFRHFKGDQUGRDW-UHFFFAOYSA-N COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)C(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O chembl_34 4.5 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +DPAFYOFJIGKWIM-VWLOTQADSA-N COC(=O)C1=C(c2ccc(O)c(Br)c2)C(=O)[C@](c2ccc(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O chembl_34 4.0 4.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +GMKVXDLGEFRVNK-UHFFFAOYSA-N O=C1C=C(c2cc(Br)c(O)c(Br)c2)C(=O)C1(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 chembl_34 5.0 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +KKPOUVYARLBMAD-VWLOTQADSA-N COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)[C@](c2ccc(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O chembl_34 5.0 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +LJKPMSMKXJAWAW-SVBPBHIXSA-N COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)[C@](OC)(c2cc(Br)c(O)c(Br)c2)O[C@@]1(C(=O)OC)c1cc(Br)c(O)c(Br)c1 chembl_34 4.0 [] [] [] gram-positive +SYEOOYMDTNRUFS-SVBPBHIXSA-N COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)[C@](OC)(c2ccc(O)c(Br)c2)O[C@@]1(C(=O)OC)c1cc(Br)c(O)c(Br)c1 chembl_34 4.5 4.0 [] [] ['Polyketides'] gram-positive +CJNGFRCHYKKZKZ-SXOMAYOGSA-N COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)[C@](OC)(c2ccc(O)c(Br)c2)O[C@]1(OC)c1cc(Br)c(O)c(Br)c1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +KTPNFJXQSIEHSP-BKMJKUGQSA-N COc1ccc(C[C@@]2(O)OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br chembl_34 4.5 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +ANVFNNNDDSHEGE-JNONIEOKSA-N COc1ccc(/C=C2\OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br chembl_34 4.0 4.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +KLAVUSHQLJDZCS-UHFFFAOYSA-N CCCCCCCc1cc(O)c(CCCCCC)c(O)c1 chembl_34 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +ZQVQOGUARGQLQH-UHFFFAOYSA-N CCCCCCCC1=CC(=O)C(CCCCCC)=C(O)C1=O chembl_34 4.0 [] [] ['Polyketides'] gram-positive +NAZSXQGQWGMPPM-UHFFFAOYSA-N CCCCCCCC1=CC(O)(C(=O)CCCCCC)OC1=O chembl_34 4.0 ['Acetogenins'] ['Linear polyketides'] ['Polyketides'] gram-positive +ZQYSGMCVNBQFMG-UHFFFAOYSA-N CCCCCCC(=O)C1(O)C=C(CCCCC)C(=O)O1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +CKYUSLCTEYXIHJ-UHFFFAOYSA-N CCCCCCC1=C(O)C(=O)C(CCCCC)=C(C2=C(CCCCC)C(=O)C(O)=C(CCCCCC)C2=O)C1=O chembl_34 4.0 [] [] ['Polyketides'] gram-positive +RETSEGNZNUBJRB-UHFFFAOYSA-N Oc1ccc2nc3ccccc3nc2c1 chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AJAUXSNWNLRROQ-UHFFFAOYSA-N CCCCCCC1=C(O)C(=O)C(CCCCC)=C(c2c(CCCCC)cc(O)c(CCCCCC)c2O)C1=O chembl_34 4.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +BFQVDMXSAODADC-UHFFFAOYSA-N CN(C=O)c1c2sscc-2[nH]c1=O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GXEYRDFCNZTIHI-UHFFFAOYSA-N O=CNc1c2sscc-2[nH]c1=O chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +MXCMXGBEQPSSNS-UHFFFAOYSA-N CN(C=O)C1=C2C(=CSS2(=O)=O)NC1=O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NCLKPTJQVKBQEN-JSNRHVIRSA-N CC1=C/C[C@@H](O)CC(=O)/C=C/C=C/C=C\C=C\C=C/[C@@H](C)CNC(=O)/C=C\C=C\C=C\1 chembl_34 3.5 4.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +OEUMTMCKMRMTAV-WHBFEBMOSA-N C[C@@H]1/C=C\C=C\C=C/C=C/C=C/C(=O)C2=C(O)C(=O)C[C@@]2(C)/C=C/C=C\C=C/C(=O)NC1 chembl_34 5.0 7.5 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +SCMCYOOSRHMIRF-HNYUTTIDSA-N CCCCCC/C=C\CCCCC[C@@H]1C[C@H]1/C=C/C(O)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(COC(C)(CC)C(NC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(O)C(O)CNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@]12C[C@@H]1CN(C(=N)N)C2=O)[C@H](O)C(=O)O chembl_34 8.0 5.5 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HVWHQYNDADEXNW-KCMTVNICSA-N CCCCCC/C=C\CCCCC[C@@H]1C[C@H]1/C=C/C(O)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(COC(C)(CC)C(NC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(O)C(O)CNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@]12C[C@@H]1CNC2=O)[C@H](O)C(=O)O chembl_34 6.0 5.5 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BCUORLUZPXPYKJ-CONSDPRKSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1c(-c2ccc(OCC=C(C)C)cc2)oc2cc(OCC=C(C)C)cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c2c1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NDBWOXXNCCSABA-JFLUISNFSA-N CC(C)(O/N=C(\C(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(C(=O)O)N2C1=O)c1csc(N)n1)C(=O)O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +DPZUPKSHGRXQGR-WQNRARIUSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)C(=N\OCc2cn(-c3cnc4ccccc4c3)nn2)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VYJBKWXLBLROLM-WCEIBIOXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)C(=N\OCCCc2cn(-c3cnc4ccccc4c3)nn2)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC chembl_34 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NRGSUVKGJADJPV-UHFFFAOYSA-N CCCCn1cncc1-c1ccc(C(C)(C)C)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +ZTZZIHTZRDGGLZ-UHFFFAOYSA-N COc1cccc(-c2cncn2C2CCCCC2)c1 chembl_34 4.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +LKFYOSOBDJYKLZ-UHFFFAOYSA-N COc1ccc(-c2cncn2C2CCCCC2)c(OC)c1 chembl_34 4.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +GCYMXWCJWOIGLL-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2cncn2C2CCCCC2)cc1 chembl_34 4.5 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +CCEMJHZFOXFEDJ-UHFFFAOYSA-N Fc1ccc(-c2cncn2Cc2ccccc2)cc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +FBOCAQZKWUIXQL-UHFFFAOYSA-N COc1ccc(-c2cncn2Cc2ccccc2)c(OC)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +OPRJJQCGQYHSNW-UHFFFAOYSA-N CCCCn1cncc1-c1cccc(OC)c1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BYSHQROAEDNLBH-UHFFFAOYSA-N CCCCn1cncc1-c1ccc2c(c1)OCO2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QCIWNXTXLSOIMA-OZXSUGGESA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +MAQINFNTIWDULF-LSYYVWMOSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +PVDLJIWTFDLZNT-FIBWVYCGSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 chembl_34 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +XPMNIMAAOWAMQH-BVCQTOFBSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VVUHLONLXXYXHB-FIBWVYCGSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccc(Br)cc1 chembl_34 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +YHPLGVYRBILBGJ-BVCQTOFBSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1 chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CVCGJCNIOOZNMO-JDXGNMNLSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccccc1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +XOGHUFNLGLVMJA-HKGQQODZSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 chembl_34 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LNPWFELCBVPXAJ-SOPOFMBBSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN([C@@H](C)C(=O)NCCN([C@@H](C)C(=O)NCCN([C@@H](C)C(N)=O)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +RLOAZVAJNNPPDI-DQYPLSBCSA-N CC(=O)C1=C(O)N2[C@H](C1=O)[C@H]1c3c[nH]c4cccc(c34)C[C@H]1C2(C)C chembl_34 4.0 ['Cyclopiazonic acid-tpye tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +LJTOFDUEQPPCGC-KRWDZBQOSA-N NS(=O)(=O)[C@H]1CC=C(CNC(=O)CCCc2c[nH]c3ccccc23)S1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RPNFGXNYYBWQNP-UHFFFAOYSA-N CCCCC(=O)Nc1cccc(C(=O)NCCCNc2cccnc2)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NOIUFUMGXWZYTM-HWBMXIPRSA-N O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1cn(-c2ccccc2)nc1-c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GIDMXBPALYFDBH-AWEZNQCLSA-N COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(N[C@@H](C)C(C)(C)O)cc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ZXDAXYPFUFGUFD-CQSZACIVSA-N C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)c1c[nH]c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QUIIQBUYHJJAFS-NSPYISDASA-N C[C@@H](n1nnc2cccc(F)c2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +PGRYKRXDOXIMDO-NSPYISDASA-N C[C@@H](n1nnc2cccc(Cl)c2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +UAKKVVZNZBPDML-NSPYISDASA-N C[C@@H](n1nnc2cccc(Br)c2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +YVMXBSDBKDVHDU-NSPYISDASA-N C[C@@H](n1nnc2ccc(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +DPPSZNMIDPWNDY-NSPYISDASA-N C[C@@H](n1nnc2ccc(Cl)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +JJRYWPZMCMECEP-NSPYISDASA-N C[C@@H](n1nnc2ccc(Br)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +BELBBZGVFPZICR-NSPYISDASA-N C[C@@H](n1nnc2ccc(I)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +IYKJDJGGCIGVKP-MPBGBICISA-N COc1ccc2nnn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NWZKYFMTPHRRPI-NSPYISDASA-N C[C@@H](n1nnc2ccc(C(F)(F)F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +FVYMPANPAFUWFY-NSPYISDASA-N C[C@@H](n1nnc2ccc([N+](=O)[O-])cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +RIMPJOKAJFZHSZ-ZUOKHONESA-N Cc1ccc2nnn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)c2c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +KJEVESRPSGCFMC-NSPYISDASA-N C[C@@H](n1nnc2cc(F)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +WZLAAJZGRUAWNX-NSPYISDASA-N C[C@@H](n1nnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 [] [] ['Alkaloids'] fungi +UJGVMXVIDZENJS-NSPYISDASA-N C[C@@H](n1nnc2cc(Br)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +LXPVQMUYYICDMZ-NSPYISDASA-N C[C@@H](n1nnc2cc(I)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +UXCBNPVZIKKASR-MPBGBICISA-N COc1ccc2c(=O)n([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nnc2c1 chembl_34 7.5 [] [] ['Alkaloids'] fungi +QMNQLSWYDLDXHF-NSPYISDASA-N C[C@@H](n1nnc2cc(C(F)(F)F)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 [] [] ['Alkaloids'] fungi +GXMIZIDIQCXTFU-NSPYISDASA-N C[C@@H](n1nnc2cc([N+](=O)[O-])ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 fungi +FDHSJBPJUIPADI-ZUOKHONESA-N Cc1ccc2c(=O)n([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nnc2c1 chembl_34 7.5 [] [] ['Alkaloids'] fungi +RMAWPBOIQYKMCQ-NSPYISDASA-N C[C@@H](n1nnc2c(F)cccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +XJBQDBCEEJEZTQ-NSPYISDASA-N C[C@@H](n1nnc2c(Cl)cccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +UJOCLWDUCIGTMR-NSPYISDASA-N C[C@@H](n1nnc2c(Br)cccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +YOGJGHDGPKDUAX-GIGQVBGESA-N C[C@@H](n1nnc2cc(F)c(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +HFWJEHYIQAOXBO-GIGQVBGESA-N C[C@@H](n1nnc2cc(Cl)c(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +SPCLYUGNHYGCDT-QKFKETGDSA-N C[C@@H](n1nnc2c(ccc3ccccc32)c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ITMDXGHQZIYJEW-CWTRNNRKSA-N C[C@@H](n1nnc2ccccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WKCIPEFSZITGMF-UHFFFAOYSA-N Cc1cc(O)c2c3c(c(O)cc(O)c13)C(=O)C(O)=C2O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +SHPYXCLUNMOJOB-UHFFFAOYSA-N O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1 chembl_34 7.0 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +BSAXEBBKIDPCSE-UHFFFAOYSA-N CCC(C)CCCCCCC(=O)c1c[nH]cn1 chembl_34 6.0 6.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HEUVNNFRAFUGCI-UHFFFAOYSA-N CCCCCCCCCC(=O)c1c[nH]cn1 chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] fungi +RLVBUGYVLHBFAA-UHFFFAOYSA-N CC(C)CCCCCCC(=O)c1c[nH]cn1 chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] fungi +CBYCXFOHWXIUGV-HOCLYGCPSA-N CC1=C(Cc2c(C)cccc2O)C(=O)[C@@](C)(O)[C@@H](O)C1 chembl_34 7.0 6.5 6.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +CBYCXFOHWXIUGV-ZBFHGGJFSA-N CC1=C(Cc2c(C)cccc2O)C(=O)[C@@](C)(O)[C@H](O)C1 chembl_34 6.0 6.0 6.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +AYJUTKQNHHVYAL-FQEVSTJZSA-N COC(=O)c1cc(NC(=O)c2cc(NC(=O)CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)cn2C)cn1C chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +SNXILRIKAYCYNX-SANMLTNESA-N COC(=O)c1cc(NC(=O)c2cc3cc(NC(=O)c4cc(NC(=O)CCCOc5cc6c(cc5OC)C(=O)N5CCC[C@H]5C=N6)cn4C)ccc3s2)cn1C chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +NDUNWPJEFVCULP-QHCPKHFHSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)N(C)C)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FKHPILWGNCFRQD-VWLOTQADSA-N CCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)ccc2o1 chembl_34 7.0 4.5 [] [] ['Alkaloids'] gram-positive +MVSHDJHSHHWJLU-SANMLTNESA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)N5CCCCC5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 7.0 4.5 [] [] ['Alkaloids'] gram-positive +DQQQTFKJKCDURY-VWLOTQADSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)N5CCOCC5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 7.0 5.0 [] [] [] gram-positive +RZOPHUHWKOMCQO-VWLOTQADSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)N5CCSCC5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CGVKDSMVXCDTJO-QHCPKHFHSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)N(C)C)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +BMKDKSURSJQGJX-VWLOTQADSA-N CCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)ccc2s1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +GMKZKAAUGDZPRN-SANMLTNESA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)N5CCCCC5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +BWAAKUOCGZBGIE-VWLOTQADSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)N5CCOCC5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +YWFVTTILHPQYPP-VWLOTQADSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)N5CCSCC5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NSYSFGOEALIYQA-MHZLTWQESA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)N(C)C)n(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BXESMYXPANSPEN-LJAQVGFWSA-N CCN(CC)C(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)cc2)cn1C chembl_34 6.5 4.0 [] [] ['Alkaloids'] gram-positive +YFSWOPCQUQENBO-PMERELPUSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)N5CCCCC5)n(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +PHFAKKOOOMCWMB-LJAQVGFWSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)N5CCOCC5)n(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +RXYWWXGUEKYGJH-LJAQVGFWSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)N5CCSCC5)n(C)c4)cc3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZCMBPYWYPXDDJM-PGMHBOJBSA-N O=C1CN(/N=C2\C(=O)N(Cc3ccccc3F)c3ccccc32)C(=O)N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LVHGEKBAFWSCLS-PGMHBOJBSA-N O=C1CN(/N=C2\C(=O)N(Cc3cccc(F)c3)c3ccccc32)C(=O)N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GGTXHHGULRSQLJ-PGMHBOJBSA-N O=C1CN(/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)C(=O)N1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AKGSTTAKYFDPMP-UHFFFAOYSA-N O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=O chembl_34 8.0 8.0 [] [] [] gram-positive +SAYROTVXAINKEU-NDOPPAGUSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4C(=O)/C(=N/c5ccc(/N=C/c6ccccc6)cc5)c5cc(F)ccc54)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NZTXGXYNQPDSPK-RPOMOTFHSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4C(=O)/C(=N/c5ccc(/N=C/c6ccc(Cl)cc6)cc5)c5cc(F)ccc54)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WJXWKHOZZPLCLK-ICPIEDADSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4C(=O)/C(=N/c5ccc(/N=C/c6ccc(O)cc6)cc5)c5cc(F)ccc54)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +COCAUKVXQZJXNY-OWXBQIKUSA-N COc1ccc(/C=N/c2ccc(/N=C3/C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(F)cc43)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NJQTXGHFDLKUKX-ICPIEDADSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4C(=O)/C(=N/c5ccc(/N=C/c6ccccc6O)cc5)c5cc(F)ccc54)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ADVPTLNUAKZKIT-ICPIEDADSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4C(=O)/C(=N/c5ccc(/N=C/c6ccc([N+](=O)[O-])cc6)cc5)c5cc(F)ccc54)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 gram-positive +NXZPZYCEMZPLTQ-OWXBQIKUSA-N Cc1ccc(/C=N/c2ccc(/N=C3/C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(F)cc43)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JQQOCZOXCKRBLQ-ICPIEDADSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4C(=O)/C(=N/c5ccc(/N=C/c6cccc([N+](=O)[O-])c6)cc5)c5cc(F)ccc54)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 gram-positive +OHSDOLQIWNETQD-QOGRPYFISA-N COc1cc(/C=N/c2ccc(/N=C3/C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(F)cc43)cc2)cc(OC)c1OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HHHATPXCGQCGDV-UMBKIJQDSA-N COc1cc(/C=N/c2ccc(/N=C3/C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(F)cc43)cc2)ccc1O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YZLAPBHIZHICHW-ODGJLLPDSA-N CN(C)c1ccc(/C=N/c2ccc(/N=C3/C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccc(F)cc43)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NXGVPXYZIZDRCH-UHFFFAOYSA-N Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N/N=C1\C(=O)Nc3ccccc31)O2 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KYNAEOQKYBLQRM-MOHJPFBDSA-N Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N/N=C1\C(=O)N(C)c3ccccc31)O2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RSALWRILALFIAC-UHFFFAOYSA-N Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N/N=C1\C(=O)Nc3ccc(Cl)cc31)O2 chembl_34 5.0 5.0 [] [] [] gram-positive +KINYPKVWYSVRRT-UHFFFAOYSA-N Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N/N=C1\C(=O)Nc3ccc(Br)cc31)O2 chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +BCZJRMYXTGAXTR-UHFFFAOYSA-N Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N/N=C1\C(=O)Nc3cc(Cl)ccc31)O2 chembl_34 5.0 5.0 [] [] [] gram-positive +DOCXDIODHJEWGH-UHFFFAOYSA-N Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N/N=C1\C(=O)Nc3ccc(F)cc31)O2 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +CGLAWKKIYBRFRI-BWAHOGKJSA-N Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N/N=C1\C(=O)N(C)c3ccc(Cl)cc31)O2 chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +PWNGLFHOIXYHMH-UHFFFAOYSA-N O=C(N/N=C1\C(=O)Nc2ccccc21)N/N=C1\C(=O)Nc2ccccc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JZOOOEHEEFDKGM-UHFFFAOYSA-N O=C(N/N=C1\C(=O)Nc2ccc(F)cc21)N/N=C1\C(=O)Nc2ccc(F)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BDQKSIYTWYHHBL-UHFFFAOYSA-N O=C(N/N=C1\C(=O)Nc2ccc(Cl)cc21)N/N=C1\C(=O)Nc2ccc(Cl)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RRYIVNZYHOKGJB-UHFFFAOYSA-N O=C(N/N=C1\C(=O)Nc2ccc(Br)cc21)N/N=C1\C(=O)Nc2ccc(Br)cc21 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QHKJYDGFGJRGEV-UHFFFAOYSA-N Cc1ccc2c(c1)/C(=N/NC(=O)N/N=C1\C(=O)Nc3ccc(C)cc31)C(=O)N2 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MYKGATJTBMYJPP-UHFFFAOYSA-N O=C(N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 5.0 gram-positive +SGZQVUBULZLYER-UHFFFAOYSA-N O=C(N/N=C1\C(=O)Nc2ccc(C(=O)O)cc21)N/N=C1\C(=O)Nc2ccc(C(=O)O)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PWTLFNMJVJROSJ-KLYVQKLMSA-N O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KIDATNHQDGJITL-VDNXUYDZSA-N O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)N/N=C1\C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LZCHQLPAGBIHOZ-WLCHJYNASA-N Cc1ccc2c(c1)/C(=N/NC(=O)N/N=C1\C(=O)N(Cc3ccccc3)c3ccc(C)cc31)C(=O)N2Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QKCXHTVOTCWZOK-YYDJUVGSSA-N CC1S/C(=N/N=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)N(c2ccccc2)C1=O chembl_34 8.0 8.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +OTJIWLDRFHFUCC-UHFFFAOYSA-N Cc1ccc2c(c1)/C(=N/c1nc3ccccc3[nH]1)C(=O)N2 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YBACAIMIFDNXKF-UHFFFAOYSA-N Cc1ccc2c(c1)/C(=N/c1ccc(S(=O)(=O)Nc3cc(C)on3)cc1)C(=O)N2 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +GRMKLNAQFLTNGH-UHFFFAOYSA-N Cc1cc(NS(=O)(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)no1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DLKBVXZZPCHFQK-ZZEZOPTASA-N Cc1cc(NS(=O)(=O)c2ccc(/N=C3\C(=O)N(CO)c4ccccc43)cc2)no1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IZGRCOJEQOQVKA-AWQFTUOYSA-N COc1cc(/C=N/N2C(N)=NNC23C(=O)Nc2ccc(C)cc23)ccc1O chembl_34 6.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +HJKJYVUPFJULOF-UHFFFAOYSA-N [N-]=[N+]=Nc1ccc(C2=NN(C(=O)CN3C(=O)C(=O)c4ccccc43)C(c3ccc(F)cc3)C2)cc1 chembl_34 5.0 5.0 gram-positive +GDYFDXDATVPPDR-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PSHPCZGANRRQDN-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YKLGSFACDTUTPG-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Shikimates and Phenylpropanoids'] acid-fast +NQFSNUDQTQPXEH-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +OUBLSNZSHXQKRB-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(NC=O)cc2)cc1 chembl_34 4.0 [] [] [] acid-fast +YYLYFXLKPZKSKS-UHFFFAOYSA-N COc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RWIUBJDOESNTFZ-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DMZVYFFBWHBWMO-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 4.0 acid-fast +IYDSJDWESCGRKW-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(NO)cc2)cc1 chembl_34 4.0 [] [] [] acid-fast +WDOCBIHNYYQINH-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Shikimates and Phenylpropanoids'] acid-fast +LOXMTPXGOUSTAD-UHFFFAOYSA-N CNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 4.0 [] [] [] acid-fast +JQVXSWNILDNAJT-UHFFFAOYSA-N CCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KBIUTLQLPOHLGU-UHFFFAOYSA-N CCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Shikimates and Phenylpropanoids'] acid-fast +MHQPRDGANDXXQR-UHFFFAOYSA-N CCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 4.0 [] [] [] acid-fast +SBPTZSBRVVMHPZ-UHFFFAOYSA-N CCCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 3.0 [] [] [] acid-fast +LLBKEUTWJFQRJU-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(NCCO)cc2)cc1 chembl_34 4.0 [] [] [] acid-fast +ZYXBENLNEGEYSI-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(NCCCO)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +FKKUMFTYSTZUJG-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(NCC(=O)O)cc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +QNGZEEFSBJSFMX-UHFFFAOYSA-N COC(=O)CNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 4.0 [] [] [] acid-fast +ZMPZWXKBGSQATE-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2cccc(N)c2)cc1 chembl_34 4.0 [] [] [] acid-fast +BYVOGVXITRNMSF-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccccc2N)cc1 chembl_34 4.0 [] [] [] acid-fast +LJGHYPLBDBRCRZ-UHFFFAOYSA-N Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1 chembl_34 3.0 [] [] [] acid-fast +VPWNQTHUCYMVMZ-UHFFFAOYSA-N O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1 chembl_34 3.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +CZTMDSBUHWDUHW-UHFFFAOYSA-N CCCCCCCCCCSCCC(N)=O chembl_34 5.0 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] acid-fast +PUCMOXXFDSNQFC-UHFFFAOYSA-N CCCCCCCCCC[S+]([O-])CCC(N)=O chembl_34 5.0 acid-fast +JNHLDYNUFJOMQR-UHFFFAOYSA-N C.CCCCCCCCC[S+]([O-])CC(N)=O chembl_34 5.0 acid-fast +RPIZDDDUAUZCNQ-UHFFFAOYSA-N CCCCCCCCC[S+]([O-])CC(=O)OC chembl_34 5.0 acid-fast +HSVIPLGMSJXKBF-MDZDMXLPSA-N CCCCCCCC/C=C/S(=O)(=O)CC(N)=O chembl_34 5.0 ['Primary amides'] ['Fatty amides'] ['Fatty acids'] acid-fast +GJNDCCJQAQMKQG-BQYQJAHWSA-N CCCCCC/C=C/S(=O)(=O)CC(N)=O chembl_34 5.0 [] [] [] acid-fast +KJBJFNAAMHVEFW-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OYBQPDYHWQFUSE-HNNXBMFYSA-N CCCCCCCCC[S@+]([O-])CC(N)=O chembl_34 5.0 acid-fast +NMARPFMJVCXSAV-UHFFFAOYSA-N CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BFCRRLMMHNLSCP-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +MQJKPEGWNLWLTK-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Shikimates and Phenylpropanoids'] acid-fast +SPIALKXGAFVEIY-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)nc(OC)c1Br chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DXPYICLLTVUDAF-UHFFFAOYSA-N N#Cc1cc([N+](=O)[O-])cnc1SC(=S)N1CCCC1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +MWLXAZBPVATWGK-UHFFFAOYSA-N N#Cc1cc([N+](=O)[O-])cnc1SC(=S)N1CCCCC1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +SMURLDWTGULCSA-UHFFFAOYSA-N N#Cc1cc([N+](=O)[O-])cnc1SC(=S)N1CCCCCC1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +ATKNQJJRWNQSJV-UHFFFAOYSA-N COc1ncnc(SC(=S)N2CCCC2)c1[N+](=O)[O-] chembl_34 6.0 acid-fast +ZWWQJTVSAGLZMM-UHFFFAOYSA-N CN(C)c1ncnc(SC(=S)N2CCCC2)c1[N+](=O)[O-] chembl_34 6.0 acid-fast +PCKDNHHUNLSNIU-UHFFFAOYSA-N NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1SC(=S)N1CCCC1 chembl_34 5.0 acid-fast +RYWUAOPOOCYYQW-VXLYETTFSA-N FC(F)(F)c1ccc(NC(=S)N/N=C/c2ccccc2)cc1 chembl_34 3.0 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IYZKDIQMTPDXJC-AWQFTUOYSA-N Fc1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 3.5 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BGKVILOXQJNMQS-AWQFTUOYSA-N FC(F)(F)c1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DLUFBCWWSVNQGA-AWQFTUOYSA-N FC(F)(F)c1ccc(NC(=S)N/N=C/c2ccc(Br)cc2)cc1 chembl_34 3.0 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZRZLQWKUBNPGSH-DJKKODMXSA-N O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 3.0 3.0 3.0 gram-positive +KQMCXWQMJYGAAO-DJKKODMXSA-N Oc1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 3.0 3.0 3.0 [] [] [] gram-positive +HPPOBRBATCMYHT-KEBDBYFISA-N COc1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 3.0 3.0 4.0 [] [] [] acid-fast +KVSPXIJSSDXJNC-KEBDBYFISA-N Cc1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 3.0 3.0 4.0 [] [] [] acid-fast +AOSOTFGBGGINRW-SSDVNMTOSA-N CC(C)c1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 3.0 3.0 4.0 [] [] [] acid-fast +PXHNAKBPFZRZIX-SRZZPIQSSA-N CN(C)c1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 3.0 3.0 4.0 [] [] [] acid-fast +GARNQPPTYDYEKH-NUGSKGIGSA-N FC(F)(F)c1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 3.0 3.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +UXSAGCZGZULATE-UFFVCSGVSA-N N#Cc1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 chembl_34 3.0 3.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +ZWHNOXXXHSMWIW-YKYPZQJLSA-N CC1=C/C(=C2/[C@H](C)CC[C@@H]2C(C)C)OC1=O chembl_34 4.0 4.0 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +CSVYJQZYIZFTCP-JYLGEYMFSA-N CC1=C/C(=C2/[C@H](C)CC[C@@H]2[C@H](C)CO)OC1=O chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +GFNVZUBJAOSDGR-SECBINFHSA-N Cc1cc(C2=C(C(C)C)CC[C@H]2C)oc(=O)c1O chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-positive +ADDCNOCQPWDJSR-UHFFFAOYSA-N COc1cc(CCc2ccccc2)cc(O)c1CC=C(C)C chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UOVQVQCTFRPVOW-XDHOZWIPSA-N CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)cc1CCc1ccccc1 chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QIDNRBJNYKMBHF-PSKFHVPASA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 5.0 5.0 ['Dammarane and Protostane triterpenoids', 'Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KMRFKIHJAWOLOJ-FIOOAARESA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4C[C@@H](O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 5.0 5.0 ['Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +UBJNORSUSWIGIG-SIZJDIOISA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4[C@H](O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 5.0 5.0 ['Dammarane and Protostane triterpenoids', 'Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ADRQWLCLPUQFJM-OAJDADRGSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O chembl_34 4.0 5.0 ['Dammarane and Protostane triterpenoids', 'Fusidane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +AQOFHIKLJHXTDD-GUXCAODWSA-N Cc1cc(CN[C@H]2C[C@@H]3CC[C@H]2C3)c(C)n1-c1ccc(Cl)cc1 chembl_34 7.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ULVIXJSUMHIHBY-UHFFFAOYSA-N Cc1cc(CNC(C)c2ccccc2)c(C)n1-c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ISIUPWNXRWODDQ-UHFFFAOYSA-N Cc1cc(CNCCNc2ccccc2)c(C)n1-c1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +WAVPZOUSDXJJIY-UHFFFAOYSA-N Cc1cc(CNCC2CCCCC2)c(C)n1-c1ccc(Cl)cc1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XAESDIYFOMKZHA-UHFFFAOYSA-N Cc1cc(CNC2CCCCC2)c(C)n1-c1cc(Cl)cc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LZNYLJLWICUOMY-UHFFFAOYSA-N Cc1ccc(C)c(-n2c(C)cc(CNC3CCCCC3)c2C)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CESCBFPFYAWTKX-UHFFFAOYSA-N Cc1cc(CNC2CCCCC2)c(C)n1-c1ccccc1C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IIGKMSVCOJOMFF-UHFFFAOYSA-N Cc1cc(CNC2CCCCC2)c(C)n1-c1ccc(F)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OEPVUKBKVJEIIN-UHFFFAOYSA-N Cc1cc(CNC2CCCCC2)c(C)n1-c1ccc(C(C)C)cc1 chembl_34 7.0 [] [] ['Terpenoids'] acid-fast +VRIJRVUZEWDXNO-UHFFFAOYSA-N Cc1cc(CNC2CCCCC2)c(C)n1-c1ccccc1F chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OGTWJOQMXOTEOS-UHFFFAOYSA-N Cc1cc(CNC2CCCCC2)c(C)n1-c1ccc(C#N)cc1 chembl_34 6.0 acid-fast +BCEUFGXMKXSTOV-UHFFFAOYSA-N COc1ccc(-n2c(C)cc(CNC3CCCCC3)c2C)cc1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +NSQMGDBRTXFMGF-UHFFFAOYSA-N Cc1ccc(C)c(-n2c(C)cc(CNCc3ccccc3)c2C)c1 chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +OVCYDKGCBDULHZ-UHFFFAOYSA-N Cc1cc(CNCc2ccccc2)c(C)n1-c1cc(Cl)cc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QSXVHCBLSIWAKS-UHFFFAOYSA-N Cc1cc(CNCc2ccccc2)c(C)n1-c1ccc(C(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YTWIWEBVEGVYHL-UHFFFAOYSA-N Cc1cc(CNCc2ccccc2)c(C)n1-c1ccccc1C(F)(F)F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YZRFPZADHNAXRI-UHFFFAOYSA-N O=C(Nc1ncc([N+](=O)[O-])s1)c1csnn1 chembl_34 4.0 gram-negative +JDDAWARJXMHUIR-ATLHNKKZSA-N CC1=C2[C@@H](OC1=O)C(=O)[C@@H]1[C@@](O)(CCC3C(C)(C)CCC[C@]31C)[C@H]2O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AJEHFJUQBMCCBA-CNMXSHCVSA-N CC1(C)CCC[C@]2(C)C1CC[C@]1(O)[C@H](O)C3=C(CO)C(=O)OC3=C[C@H]12 chembl_34 5.0 ['Furanoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KCNZNJNURJARKL-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(F)cc3F)cc21 chembl_34 6.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LURVYJKOTYYDHM-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Sc3ccccc3)cc21 chembl_34 6.0 4.5 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HSEPTSDDKIVQOM-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Br)cc21 chembl_34 5.0 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XPLQJYROLBKJQW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(Br)c(F)cc2c1=O chembl_34 5.0 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CWUCJYOVPZMAHX-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3cccnc3)cc21 chembl_34 6.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DKVHJZOVBVYFRZ-UHFFFAOYSA-N CCOC(=O)c1cn(CC)c2cc(N)c(F)cc2c1=O chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DMMNIMFZMNXBAS-UHFFFAOYSA-N COc1ccc(CNC(=O)c2c(O)c3cc(-c4cccnc4)ccc3n(CCCCO)c2=O)cc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IXBCRHWFMHZFAA-UHFFFAOYSA-N COc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1 chembl_34 6.5 5.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SAPDOEGDCIZRSD-UHFFFAOYSA-N CCOC(=O)c1cn2c3c(cccc3c1=O)OCC2CC chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LVCHYJVOIJGBSM-UHFFFAOYSA-N CC(C)c1ccc2c(c1)c(O)c(C(C)C)c(=O)n2CC(C)(C)C chembl_34 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +FRUIAYNZPKUZCT-UHFFFAOYSA-N CCOC(=O)c1c(O)nc2c(C)cccc2c1O chembl_34 4.0 [] [] [] gram-negative +YGEXFPZQFOIBEU-UHFFFAOYSA-N CCCCCCc1ccc(OCCCCCCCC(=O)NCCO)cc1O chembl_34 5.0 [] [] [] gram-negative +NGIJVMLOULTUEK-UHFFFAOYSA-N CCCCCCc1ccc(O)cc1OCCCCCC(=O)NCCO chembl_34 5.0 [] [] [] gram-negative +HOPYBJSZIHJCOZ-UHFFFAOYSA-N CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)NCCO chembl_34 5.0 [] [] [] gram-negative +LXIZCYKFRPCCJS-UHFFFAOYSA-N CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCCO)c1 chembl_34 5.0 [] [] [] gram-negative +DRWQZEYHAAXGEF-UHFFFAOYSA-N CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1 chembl_34 6.0 [] [] [] gram-negative +QUDVCWZKXYUWQP-UHFFFAOYSA-N CCCCCc1cc(O)cc(OCCCCCCCCCCCC(=O)NCCO)c1 chembl_34 5.0 [] [] [] gram-negative +XEDRMGXWQVXEAF-UHFFFAOYSA-N CCCCCc1cc(OC)cc(OCCCCCCCC(=O)NCCO)c1 chembl_34 5.0 [] [] [] gram-negative +LFPJZJBCLWKHPJ-UHFFFAOYSA-N CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1 chembl_34 5.0 [] [] [] gram-negative +ORHKAUWEXCWPIU-UHFFFAOYSA-N O=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)c1-n1cccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +XPTOLHRASXLFLK-UHFFFAOYSA-N Cc1c(C(=O)N(C)CCN(C)C)nn(-c2ccc(Cl)cc2)c1-n1cccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +ITKBIPFACXIERS-RPRDNOHOSA-N CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(Br)=C(C=O)C[C@@H]32)C1 chembl_34 5.0 5.0 5.0 ['Androstane steroids'] ['Steroids'] ['Terpenoids'] fungi +RKDBFFZSQCTZCN-VUIXFGHJSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(Br)=C(C=O)C[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +PIDIUGJXDXHTJY-UAGBHOFDSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)c4nc5ccccc5cc4C[C@@H]32)C1 chembl_34 5.0 5.0 5.0 ['Androstane steroids'] ['Steroids'] ['Terpenoids'] fungi +MYGGAMQMYNGCRG-UMALJDHNSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)c4nc5ccc(C)cc5cc4C[C@@H]32)C1 chembl_34 5.0 5.0 5.0 ['Androstane steroids'] ['Steroids'] ['Terpenoids'] fungi +LNBASYSUCKYIKY-UMALJDHNSA-N COc1ccc2nc3c(cc2c1)C[C@H]1[C@@H]2CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2CC[C@]31C chembl_34 5.0 5.0 5.0 ['Androstane steroids'] ['Steroids'] ['Terpenoids'] fungi +JSUZIKMHNVRMHD-UAGBHOFDSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)c4nc5ccc(Br)cc5cc4C[C@@H]32)C1 chembl_34 5.0 5.0 5.0 ['Androstane steroids'] ['Steroids'] ['Terpenoids'] fungi +WNMCAUHCZMOKCP-CWUMXPITSA-N CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)c4nc5cc6ccccc6cc5cc4C[C@@H]32)C1 chembl_34 5.0 5.0 5.0 ['Androstane steroids'] ['Steroids'] ['Terpenoids'] fungi +JIZWXFQBGPQANX-XSLJFIDMSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6ccccc6cc5C[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +BCWMYCXONOREBA-HQNAAZPLSA-N Cc1ccc2nc3c(cc2c1)C[C@@]1(C)[C@@H](CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21)C3 chembl_34 5.0 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +OJXNQCCZIWGGNM-WPUOZIGCSA-N COc1ccc2nc3c(cc2c1)C[C@@]1(C)[C@@H](CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21)C3 chembl_34 5.0 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +JLKPXCIIPUTJKW-CGXURYAZSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6ccc(Br)cc6cc5C[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +NOKWHLWQUHOSKO-QGNVLJOCSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6cc7ccccc7cc6cc5C[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +MRBSRTUEXKNABJ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C21C2=C(Nc3ccccc31)c1ccccc1C2=O chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RWCHHIJKGRYLMR-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1)C(=O)C21C2=C(Nc3ccccc31)c1ccccc1C2=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BSLBOIHYJJTHKT-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)C21C2=C(Nc3ccccc31)c1ccccc1C2=O chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NMFYYNPEEZWOGD-UHFFFAOYSA-N Cc1ccc(N2C(=O)C3(C4=C(Nc5ccccc53)c3ccccc3C4=O)C3=C2CC(C)(C)CC3=O)cc1 chembl_34 5.0 [] [] [] gram-positive +WTBINQDLZRXGBQ-UHFFFAOYSA-N COc1ccc(N2C(=O)C3(C4=C(Nc5ccccc53)c3ccccc3C4=O)C3=C2CC(C)(C)CC3=O)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZWQWMGQWYIRZDL-UHFFFAOYSA-N O=C1CCCC2=C1C1(C(=O)N2c2ccc(Cl)cc2)C2=C(Nc3ccccc31)c1ccccc1C2=O chembl_34 5.0 [] [] [] gram-positive +KOTMRLKPDRLKQE-UHFFFAOYSA-N O=C1CCCC2=C1C1(C(=O)N2c2ccccc2)C2=C(Nc3ccccc31)c1ccccc1C2=O chembl_34 5.0 [] [] [] gram-positive +WGBNGKMNIPHSSI-UHFFFAOYSA-N COc1ccc(N2C(=O)C3(C4=C(Nc5ccc(Br)cc53)c3ccccc3C4=O)C3=C2CCCC3=O)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IXTVQCHPFHIUKT-UHFFFAOYSA-N Cc1ccc(N2C(=O)C3(C4=C(Nc5ccc(Br)cc53)c3ccccc3C4=O)C3=C2CCCC3=O)cc1 chembl_34 5.0 [] [] [] gram-positive +PRDPWHASPVDVKO-UHFFFAOYSA-N Cc1ccc(N2C(=O)C3(C4=C(Nc5ccc([N+](=O)[O-])cc53)c3ccccc3C4=O)C3=C2CCCC3=O)cc1 chembl_34 5.0 gram-positive +WTCBFJICGCOWBG-UHFFFAOYSA-N O=C1CCCC2=C1C1(C(=O)N2c2ccc(Cl)cc2)C2=C(Nc3ccc([N+](=O)[O-])cc31)c1ccccc1C2=O chembl_34 4.0 4.0 gram-positive +GMXJKGCYCIQZFO-UHFFFAOYSA-N O=C1CCCC2=C1C1(C(=O)N2c2ccccc2)C2=C(Nc3ccc([N+](=O)[O-])cc31)c1ccccc1C2=O chembl_34 5.0 gram-positive +TZJUQHPXYDJMCM-UHFFFAOYSA-N O=C1CCCC2=C1C1(C(=O)N2c2ccccc2)C2=C(Nc3ccc(Br)cc31)c1ccccc1C2=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PSDPTXBORMTDGE-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C21C2=C(Nc3ccc([N+](=O)[O-])cc31)c1ccccc1C2=O chembl_34 5.0 4.0 gram-positive +VMVLACUPUXQZEW-UHFFFAOYSA-N O=C1CCCC2=C1C1(C(=O)N2c2ccc(Br)cc2)C2=C(Nc3ccc([N+](=O)[O-])cc31)c1ccccc1C2=O chembl_34 5.0 gram-positive +RKCAIBHFJANOGW-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)C21C2=C(Nc3ccc([N+](=O)[O-])cc31)c1ccccc1C2=O chembl_34 5.0 gram-positive +BKVYEUIUUAJXNO-UHFFFAOYSA-N O=C1CCCC2=C1C1(C(=O)N2c2ccc(Br)cc2)C2=C(Nc3ccc(Br)cc31)c1ccccc1C2=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SZWVLTJUVUCBLH-UHFFFAOYSA-N CCCCN1C(=O)C2(C3=C(Nc4ccc(Br)cc42)c2ccccc2C3=O)C2=C1CC(C)(C)CC2=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MVQABBCLENFXBK-UHFFFAOYSA-N O=C1CCCC2=C1C1(C(=O)N2C2CCCCC2)C2=C(Nc3ccc(Br)cc31)c1ccccc1C2=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BTGPVWGFQQSXNU-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C21C2=C(Nc3ccc(Br)cc31)c1ccccc1C2=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RGQUJNSDKAHOAK-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccco1)C(=O)C21C2=C(Nc3ccc(Br)cc31)c1ccccc1C2=O chembl_34 5.0 [] [] [] gram-positive +OMPOIHGKIBFCSI-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccco1)C(=O)C21C2=C(Nc3ccc([N+](=O)[O-])cc31)c1ccccc1C2=O chembl_34 5.0 gram-positive +JIYCKFOSAAJJHB-HXUWFJFHSA-N CN1CC(Oc2cccc(-c3cccc(CNCC[C@@H]4CN(c5ccc6c(n5)NC(=O)CO6)C(=O)O4)c3)n2)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +SXANGWAJPZUZQM-QMMMGPOBSA-N COc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nncs1)C2 chembl_34 6.0 [] [] [] gram-negative +KOHUFVUIYUCFNG-PHDIDXHHSA-N O=C(O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21 chembl_34 7.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +MVVGWTLMISBNMW-UHFFFAOYSA-N COC(=O)Nc1coc(C(=O)Nc2coc(C(=O)NCCc3ccccc3)c2)c1 chembl_34 4.0 [] [] [] gram-positive +SZXDNGVQRDTJSD-FOWTUZBSSA-N CCCCCC1=C/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C chembl_34 6.0 6.0 ['Prodigiosins'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +CSYMIYWJUJZEIK-ZDLGFXPLSA-N COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\N=C(C)C2=C1C(C)CCC2 chembl_34 5.5 5.5 ['Prodigiosins'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +PVBMSUHGKBVKOK-AQTBWJFISA-N COc1cc(-c2ccc[nH]2)[nH]c1/C=C1/C=C(CCCCC(C)C)C(C)=N1 chembl_34 5.0 5.0 ['Prodigiosins'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +LNAVIUHNKOJXGT-NCUMTQOVSA-N C[C@@]12O[C@@H]1C(O)=C1C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4=C(O)[C@H]6O[C@@]6(C)[C@H](OC(=O)CCC(=O)O)[C@]4(C)O5)c3O)O[C@@]1(C)[C@H]2OC(=O)CCC(=O)O chembl_34 4.5 4.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +GOGQWMQNSGROIR-CVOAXWMXSA-N COC(=O)CCC(=O)O[C@H]1[C@]2(C)O[C@@H]2C(O)=C2C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4=C(O)[C@H]6O[C@@]6(C)[C@H](OC(=O)CCC(=O)OC)[C@]4(C)O5)c3O)O[C@]21C chembl_34 6.0 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +BUNHUBOUWUFQOL-KCVARHBBSA-N COC(=O)CCC(=O)O[C@H]1[C@]2(C)O[C@@H]2C(O)=C2C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4=C(O)[C@H]6O[C@@]6(C)[C@H](OC(=O)CCC(=O)O)[C@]4(C)O5)c3O)O[C@]21C chembl_34 5.5 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +KGNNSFXDFIMHQL-UHFFFAOYSA-N CN(CC(=O)Nc1ccccc1)C(=O)c1cccc2ccccc12 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +HYJFQSJBKBOAJI-UHFFFAOYSA-N CN(CC(=O)NCc1ccccc1)C(=O)c1cccc2ccccc12 chembl_34 5.0 [] [] [] fungi +MCTKFEZINOIPAJ-UHFFFAOYSA-N CN(CC(=O)Nc1ccccc1)C(=O)c1ccc2ccccc2c1 chembl_34 6.0 [] [] [] fungi +KDQZJDAFQAUONB-UHFFFAOYSA-N CN(CC(=O)NCc1ccccc1)C(=O)c1ccc2ccccc2c1 chembl_34 6.0 [] [] [] fungi +JEVKOECDUCYPRF-UHFFFAOYSA-N CN(CC(=O)Nc1ccccc1)C(=O)c1cccc2c1OCCO2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JRZLEGLLIMLANF-UHFFFAOYSA-N CN(CC(=O)NCc1ccccc1)C(=O)c1cccc2c1OCCO2 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +WRYOKSMNOJPJCQ-UHFFFAOYSA-N CN(CC(=O)Nc1ccccc1)C(=O)c1ccc2c(c1)OCCO2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XBBBISAKVUTZJX-UHFFFAOYSA-N CN(CC(=O)NCc1ccccc1)C(=O)c1ccc2c(c1)OCCO2 chembl_34 6.0 [] [] [] fungi +UGQKLNWHTBZGKR-UHFFFAOYSA-N COc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +GLMLLBRYMCXHKJ-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2F)c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +OJEFBIIMRGFOKE-UHFFFAOYSA-N CC(C)Nc1cccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c1 chembl_34 4.0 gram-positive +GDVBBIQXULQWNA-UHFFFAOYSA-N CC(=O)Nc1cccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c1 chembl_34 4.0 gram-positive +HGAUZGRCYDCWPC-UHFFFAOYSA-N O=C(Nc1cccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c1)c1ccccc1 chembl_34 4.0 gram-positive +OTJVGRIHOHAHPM-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +VJOICZQUGWAWAE-UHFFFAOYSA-N Cc1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c(C)c1 chembl_34 4.0 gram-positive +BSQBZLICPFOVDY-UHFFFAOYSA-N CCN(CC)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +MBQLYAAUSXBJOM-UHFFFAOYSA-N Cc1cccc([N+](=O)[O-])c1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +VVESRVKWBHJLNT-UHFFFAOYSA-N Cc1occc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +CWULAUQUQTXVSO-UHFFFAOYSA-N Cc1cccc(Nc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c1 chembl_34 4.0 gram-positive +YBAPFFSSUYBMCR-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(Nc2cccc(Cl)c2)c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +VKBGUJJNFSDUMZ-UHFFFAOYSA-N CC(C)(C)c1cccc(Nc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c1 chembl_34 4.0 gram-positive +QRQBIPAAZJSKBJ-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(Nc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +SLDNZAHZKHUITI-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +TZJSEHIKFXTBRT-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +VBXOLKNYHBAHGL-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(NCc2ccccc2F)c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +ZPLIZVYEMQQCPU-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +VBZGTXYABIJJIX-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GTGKAGCOWJHNRK-UHFFFAOYSA-N Nc1cc(C(=O)c2ccccc2C(=O)O)ccc1Sc1ccc(Cl)c(Cl)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HPXWFHWSHIEZJC-UHFFFAOYSA-N Nc1ccccc1Sc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +YTFLDXFKKYCZOR-UHFFFAOYSA-N Nc1ccccc1Sc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +CVDYYKAUXNYXND-UHFFFAOYSA-N Nc1ccccc1Sc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +CIKWSIPNUVMDQN-UHFFFAOYSA-N Nc1ccccc1Sc1ccc(CNc2ccccc2C(=O)O)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +REELWSSSKMUVLH-UHFFFAOYSA-N Nc1ccccc1Sc1ccc(CNc2cccc(C(=O)O)c2)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +CBUCBXBWEDOUSB-UHFFFAOYSA-N Nc1ccccc1Sc1ccc(CNc2ccc(C(=O)O)cc2)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +GTWGSBRNUWWYRK-UHFFFAOYSA-N O=C(O)c1cccc(NC(=O)c2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 4.0 gram-positive +RFODAGQLCRZZIN-UHFFFAOYSA-N O=C(O)c1ccccc1NCc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +PXNPNNHGZXPCPF-UHFFFAOYSA-N O=C(O)c1cccc(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 5.0 gram-positive +RSWPJOHSCCISHC-UHFFFAOYSA-N O=C(O)c1ccc(Cl)c(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 5.0 gram-positive +QBSWLUZOIGBZMO-UHFFFAOYSA-N O=C(O)c1ccc(Br)c(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 5.0 gram-positive +FBKQYMFUGKLZSL-UHFFFAOYSA-N Cc1ccc(C(=O)O)cc1NCc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +DTKVIFMIVHKINM-UHFFFAOYSA-N O=C(O)c1cc(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)ccc1Cl chembl_34 4.0 gram-positive +HRTCCLVJVGBNCB-UHFFFAOYSA-N O=C(O)c1ccc(N2CCOCC2)c(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 5.0 gram-positive +APOXVONPNRYEGN-UHFFFAOYSA-N NS(=O)(=O)c1cccc(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 4.0 gram-positive +GXOLKDKCZWHIKQ-UHFFFAOYSA-N O=C(O)c1ccc(Cl)cc1NCc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 6.0 gram-positive +CMNNXVXJGHMPIM-UHFFFAOYSA-N O=C(O)c1c(Cl)cccc1NCc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +UBMAWPQLLCCKAM-UHFFFAOYSA-N Nc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +JGEVWVHEFOIDMR-UHFFFAOYSA-N Nc1cccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c1 chembl_34 4.0 gram-positive +DWAZEWJSAWVGIR-UHFFFAOYSA-N Nc1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1 chembl_34 4.0 gram-positive +IMPADDPSJNDYET-UHFFFAOYSA-N Nc1cc(Cl)ccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +GCYDMQIFMKELNV-UHFFFAOYSA-N O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +WDEFFRJHKJGSLD-NWDGAFQWSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12 chembl_34 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JKSZENONXRNKSS-GXTWGEPZSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2ccc(=O)n(C3CC3)c12 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +HEBXCTOMWXPETO-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZEJHDRVJIMCBPG-UHFFFAOYSA-N NCc1cc(=O)n(C2CC2)c2cc(N3CC4CC4(N)C3)c(F)cc12 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AHMARTYRLOICQF-UHFFFAOYSA-N N#Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +RDBYKYUXBDXWEC-UHFFFAOYSA-N COc1c(N2CC3(C)CC3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WBQPBOQTMQMNTC-UHFFFAOYSA-N NCc1cc(=O)n(C2CC2)c2c(OC(F)F)c(N3CC4CC4(N)C3)c(F)cc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BTBFRTQVSFZWCG-UHFFFAOYSA-N Cc1c(CN)c2cc(F)c(N3CC4CC4(N)C3)c(C)c2n(C2CC2)c1=O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FZMXLGGSGKYQGX-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)c(O)c(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UALCDBWEERFPLS-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)c(Cl)c(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LZLLPIGCIXMSRM-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)c(F)c(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CPIHQCAKRQJXDQ-ZDUSSCGKSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DLNQDVXAHZSAQH-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CSOHGZRNROBTAF-NWDGAFQWSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(Cl)cc(=O)n(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GXEFUMHLZSIODG-QWHCGFSZSA-N COc1cc(=O)n(C2CC2)c2c(C)c(N3CC[C@@H]([C@H](C)N)C3)c(F)cc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SHPNPPNAZKQXPR-QWHCGFSZSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(C#N)cc(=O)n(C3CC3)c12 chembl_34 6.0 gram-negative +IEOMIWSHXNNXIN-QWHCGFSZSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +KBNJVWHHWSVTMX-QWHCGFSZSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(CO)cc(=O)n(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CUWPNXATPXEYHH-JKSUJKDBSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(OCCN(C)C)cc(=O)n(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DSUCMBPTOZZVNH-NWDGAFQWSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(-c3n[nH]c(=O)o3)cc(=O)n(C3CC3)c12 chembl_34, spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +BSNCMYCDBYGJSH-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BSNCMYCDBYGJSH-GFCCVEGCSA-N Cc1c(N2CC[C@@H](N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ULMFNLFETLVVTC-UHFFFAOYSA-N Cc1c(N2CCCC2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +IQNMGUVNFLXJBW-UHFFFAOYSA-N Cc1c(-c2cc(F)c(N)cc2F)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SDYQTVOIVFQETR-WOJBJXKFSA-N Cc1c(N2C[C@@]3(C)C[C@@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XCMLBGXZRPIXHP-UHFFFAOYSA-N Cc1c(N2CCC3CC3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34, spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DXDNBABQEJVPPA-ZUOKHONESA-N Cc1c(N2C[C@H]3CC[C@@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YXPLJQOMUASLEV-UHFFFAOYSA-N Cc1c(N2CC3CC3(CN)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AXXWYLHPWWPKST-HALDLXJZSA-N Cc1c(N2C[C@@H]3[C@@H](N)[C@@H]3C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OPKJEIJRMANLTH-NWDGAFQWSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(O)cc(=O)n(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VYJYRMHEMQQZNA-YOEHRIQHSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(C3=CCN(C(=O)[C@@H](O)CO)CC3)c(F)c2)C(=O)O1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RVEJXOKUHHMFKS-KHYDSHGDSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NC2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +RQVDLVWYEOCAJE-RBQSSIDSSA-N CCCCc1ccc(NC(=O)C2=CCN(C)C(C(O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3OC(n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1 chembl_34 5.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +RSFANOADIIQBGV-FUUQXESXSA-N CN[C@H]1[C@@H](O)[C@@H](NC)CC2O[C@@H]3O[C@H](C)C[C@@H](NC(=O)Cc4ccc(Cl)cn4)[C@]3(O)C[C@@H]21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MBRPXPBQWOXFDC-FUUQXESXSA-N CN[C@H]1[C@@H](O)[C@@H](NC)CC2O[C@@H]3O[C@H](C)C[C@@H](NC(=O)Cc4ccc(O)cn4)[C@]3(O)C[C@@H]21 chembl_34 6.0 [] [] [] acid-fast +FBXHBSMOGLQISC-HODLZWQNSA-N CCCCCCCCCCNC(CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1OC chembl_34 6.0 [] [] [] acid-fast +XGEBWCHNAZADCZ-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)s1 chembl_34 6.0 acid-fast +RQOHTCAMLGFHGQ-UHFFFAOYSA-N Cc1c(C(=O)C2CC2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] chembl_34 6.0 acid-fast +ZSUIYRNAKVXUIM-UHFFFAOYSA-N Cc1nn2c(O)cc(-c3ncccn3)nc2c1-c1ccc(Cl)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HVEPSPYHLRFOGH-UHFFFAOYSA-N Cc1ccc(OCCCCCCn2ccnc2)c(C)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MVKIRPRKXWSIBF-UHFFFAOYSA-N Cc1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YUUMPNBFQRCXTQ-FADJLKOXSA-N CC/N=c1\cc2n(-c3ccc(C(F)(F)F)cc3)c3ccccc3nc-2cc1Nc1ccc(C(F)(F)F)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MKFVVNPVGWBQHQ-YQCHCMBFSA-N CCN(CC)C/N=c1\cc2n(-c3ccc(Cl)c(Cl)c3)c3ccccc3nc-2cc1Nc1ccc(Cl)c(Cl)c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MYWAFXNEGKKNAO-BDXPLQAPSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]2CNCCN2CC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AXJVTKCIJIVAQD-YFGKYDJCSA-N CC(C)C[C@@H]1CNC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O)C1 chembl_34 6.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XHYUHDSHLJXQPK-BAGHJPGISA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)C[C@H](CN)C2CCCCC2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OEYQURQLHMALPA-PQNHBAECSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)C[C@H](CN)Cc2ccccc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UAQDBTQJCRBDQG-ZHKRLBJISA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(Br)cc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KXSYSARCTYQVRP-USGHLLPXSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YJCAKHJGXOUEJQ-BXBLKIBJSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(-c3ccncc3)cc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WFOKHCCRZROVPS-LQCMDOGSSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]2CNCCN2CC(C)C)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PTLWTAHQFQGRNO-TYJNODNKSA-N CC(C)C[C@@H]1CNC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H]2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CCN)NC2=O)[C@@H](C)O)C1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GMNYQYPJZLKPCC-CTMZAJDNSA-N CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZJPKKMXWXZKSTL-BAGHJPGISA-N CC(C)C[C@@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)C[C@H](CN)C2CCCCC2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KOGQEAPFQUWHFM-PQNHBAECSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)C[C@H](CN)Cc2ccccc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ONWZFRJLARYJOM-RWTDGVPZSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](CN)Cc2ccccc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VFUDTWBANAOTEF-YRTOUZEESA-N COc1c(O)cc2c3c1C[C@@H](C)C[C@H](OC)[C@H](O3)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C[C@@H](O)/C=C(\C)C(=O)N2 chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +DWFFHRSGCPBMKD-OOJAHTAHSA-N CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RRUPHLBEMFHTJY-UHFFFAOYSA-N O=c1sn(-c2cccc3c2CCCC3)c(=O)n1Cc1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YWDUHMQLSBNQFA-UHFFFAOYSA-N CC(C)n1c(=O)sn(CCc2ccccc2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LRKZAGMQOOEWMC-UHFFFAOYSA-N O=c1sn(CCc2ccccc2)c(=O)n1C1CCCCC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +WXOXHAZJXDYBOQ-UHFFFAOYSA-N O=c1sn(CCc2ccccc2)c(=O)n1Cc1ccccc1 chembl_34 5.0 [] [] [] gram-positive +QMBPPCUPQFQLEH-UHFFFAOYSA-N O=c1sn(C2CCCC2)c(=O)n1C1CCCCC1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +WXPYTMMRDMUNOR-UHFFFAOYSA-N CCCCn1sc(=O)n(CCCC)c1=O chembl_34 6.0 [] [] [] gram-positive +HYCIUMWKUONOEF-UHFFFAOYSA-N CCn1sc(=O)n(CCc2ccccc2)c1=O chembl_34 5.0 [] [] [] gram-positive +KGCPMYZRLUSJRN-UHFFFAOYSA-N CCn1sc(=O)n(Cc2ccc(C)cc2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YIKVTDZLKGEERD-UHFFFAOYSA-N CCn1sc(=O)n(Cc2ccc(Cl)cc2)c1=O chembl_34 5.0 [] [] [] gram-positive +WWDSTDCBXAQIEL-UHFFFAOYSA-N O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccc(Cl)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IXKGXEDSANQQCW-UHFFFAOYSA-N O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KXTNUKREBXHNDR-UHFFFAOYSA-N Cc1ccc(Cn2c(=O)sn(Cc3ccccc3)c2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SGSVNPJHIDULGL-UHFFFAOYSA-N O=c1sn(Cc2ccccc2)c(=O)n1Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MKUUVIBSMLASSE-UHFFFAOYSA-N O=c1sn(Cc2ccccc2)c(=O)n1-c1cccc(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AWGGYLXDARKEFN-UHFFFAOYSA-N CC(C)n1c(=O)sn(Cc2ccccc2)c1=O chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +TXVVYYIFSSTXAM-UHFFFAOYSA-N O=c1sn(Cc2ccccc2)c(=O)n1CCCl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LLVNVVGWCCJJPM-UHFFFAOYSA-N CCCCn1c(=O)sn(Cc2ccccc2)c1=O chembl_34 5.0 [] [] [] gram-positive +RSIKCGZKKCFYDI-UHFFFAOYSA-N Cn1c(=O)sn(Cc2ccccc2)c1=O chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KHBILWSKMYQGPN-UHFFFAOYSA-N CCCCn1c(=O)sn(-c2cccc3ccccc23)c1=O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KRANLBCLPYGQGW-UHFFFAOYSA-N Cn1c(=O)sn(-c2cccc3ccccc23)c1=O chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CDDDADPSJJLTQD-UHFFFAOYSA-N Cc1ccc(Cn2c(=O)sn(-c3cccc4ccccc34)c2=O)cc1 chembl_34 4.0 [] [] [] gram-positive +NNPNVIGKWJGYOB-UHFFFAOYSA-N O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(Cl)c(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +OCUJTOWITCSIOX-UHFFFAOYSA-N O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PNIOHJAPIAMUST-UHFFFAOYSA-N O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(F)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PSVGRKJKBCOGAQ-UHFFFAOYSA-N O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(O)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BBEVHZZTLKYITA-UGPMNTSUSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LFQITIVZSCRVSL-QQKZNWIVSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GINWKLYYOUDVJA-CEVJDDHRSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CSSC[C@@H]2NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCCCCCCCC)[C@@H](C)OC(=O)[C@H](CC(=O)c3ccccc3N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RQQOOOJFJOMTMC-QZVYVUEJSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IETYAQCECRKGCT-GWDUXARISA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XCFZBEMWLWTHHN-GWDUXARISA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZLDYDICYLANBHD-KUSUSGESSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PLGAOHXTRXDGLM-MLDUWINZSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IFYPSTPQQASVFM-ZKNDIJJUSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IETVZGFALASLGF-LOKGPYIFSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ABMPSHZUAWPATH-ILCOLGCQSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XIFRRGOJWMWXBI-MLDUWINZSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WGODXJNAQSDXDV-CFBRHDFWSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WBGLNXIXMRDPJI-JZUAZEPGSA-N CCCCCCCCCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XFFOJPZTLLGECQ-JZUAZEPGSA-N CCCCCCCCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HTHMBZCTXRUGIE-ZYJWTAEFSA-N C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C#Cc3ccccc3)cc2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 6.0 gram-positive +YUCGFYMWKPWWKY-MAJPGDTHSA-N C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C#CC#Cc3ccccc3)cc2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 6.0 gram-positive +QAWRGSUHFSUGSN-UOFTXXEMSA-N C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(C#Cc3ccc(-c4ccccc4)cc3)cc2)[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@H]([C@@H](C)CC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O chembl_34 6.0 gram-positive +GRDKCLQBURQTCM-KZWXLWJLSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DOAKLVKFURWEDJ-BLMPSIJRSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SKXHRTSCMHUFAN-NHRGGPHXSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HEUDIGHIXAHNHH-CWAJOUEMSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](C)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DZYOISKRZFZIKK-NTQWGHCDSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LZPDNLJJKKSYSR-GXFCKENDSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OEVHHIWGGHKRHC-RABPWYBUSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WOEHNTGZCVMHJX-WZJXHQCCSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZOIUQTLXVQRZLE-WSKQEXONSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UTKQUQYTAGUHBN-KUSUSGESSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DOAKLVKFURWEDJ-MQRFFUMOSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CNXANDXDFYPUAK-KZWXLWJLSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KJMWPVXVKWJQOD-WZJXHQCCSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PJFHPZMAIMYMKN-NTQWGHCDSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QLBTVDXAMJZBGU-MSJYOBLSSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OVQYFCKNGYNELO-KUSUSGESSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XIXFHIIEQQEBNE-GYVLLFFHSA-N CC/C(=N\Nc1cccc2cccnc12)C(=O)O.Cl chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RUPGKSIUQNLDDB-AAKIMCHBSA-N CC(C)(C)/C(=N\Nc1cccc2cccnc12)C(=O)O.Cl chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FMADWRQFAOSJIV-SAPNQHFASA-N CCC/C(=N\Nc1cccc2ccccc12)C(=O)O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WYAIRDUHOFECHX-UHFFFAOYSA-N COc1cc(C)c(-c2cc(OC)c(Cl)c3cc4c(c(O)c23)C(=O)c2c(O)cc(O)cc2C4(C)C)c(OC)c1 chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MTRMGJAIETUBQO-UHFFFAOYSA-N COc1cc(C)c(-c2cc(OC)cc3cc4c(c(O)c23)C(=O)c2c(O)cc(O)cc2C4(C)C)c(O)c1 chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ASZOUSIHEISETE-UHFFFAOYSA-N COc1cc(-c2c(O)cc(OC)c(Cl)c2C)c2c(O)c3c(cc2c1)C(C)(C)c1cc(O)cc(O)c1C3=O chembl_34 5.5 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +SQAVVPNPTLMTMX-UHFFFAOYSA-N COc1cc(O)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(O)cc(O)cc2C4(C)C)c(C)c1Cl chembl_34 5.5 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YOKTULDCGJYZCG-UHFFFAOYSA-N COc1cc(C)c(-c2cc(O)c(Cl)c3cc4c(c(O)c23)C(=O)c2c(O)cc(OC)cc2C4(C)C)c(OC)c1 chembl_34 5.0 5.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GYMKHISEUBVBBR-ONOMSOESSA-N COc1cc(C)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)[C@H]2C3)c(O)c1 chembl_34 5.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +MSTGSKMQIWAVEE-ONOMSOESSA-N COc1cc2c(c(-c3c(O)cc(OC)c(Cl)c3C)c1)C(=O)[C@@]1(O)C(=O)c3c(O)cc(O)cc3C(C)(C)[C@H]1C2 chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CZOSIVQZBIQJDQ-IIMAJNMQSA-N COc1cc(OC)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)[C@H]2C3)c(C)c1Cl chembl_34 5.0 5.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PXPTXFJAZRRHIJ-UHFFFAOYSA-N COc1cc(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(O)cc(O)cc2C4(C)C)c(O)c1 chembl_34 5.0 5.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GPGHLWQVRCACCB-UHFFFAOYSA-N COc1cc(O)c(-c2cc(O)c(Cl)c3cc4c(c(O)c23)C(=O)c2c(O)cc(O)cc2C4(C)C)c(C)c1Cl chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FHIUKNNLZJDIIN-UHFFFAOYSA-N COc1cc(C)c(-c2cc(OC)cc3cc4c(c(O)c23)C(=O)c2c(O)cc(O)cc2C4(C)C)c(OC)c1 chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IKQYPKWMBSNODQ-UHFFFAOYSA-N COc1cc(O)cc(C)c1-c1cc(O)c(Cl)c2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C chembl_34 6.0 5.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PYYNLZYNJIYAOW-YKGWIAGDSA-N COc1cc(C)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)[C@H]2C3)c(OC)c1 chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DZLMIXIOUIFBDM-ACSYHNTCSA-N COc1cc(O)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)[C@H]2C3)c(C)c1Cl chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BDNWOBBVDVIJGL-PRAQEBQASA-N COc1cc(C)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)c(Cl)c4C(C)(C)[C@H]2C3)c(OC)c1 chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ITMXZWXSZNBZAO-HZAQMHFWSA-N COc1cc(OC)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)c(Cl)c4C(C)(C)[C@H]2C3)c(C)c1Cl chembl_34 6.0 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UOFYXWHFYPFLPH-HZAQMHFWSA-N COc1cc(OC)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(cc(O)c(Cl)c4O)C(C)(C)[C@H]2C3)c(C)c1Cl chembl_34 5.5 5.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XKPCUXOZLGRCDH-BJLXPSRBSA-N COc1cc(C)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)c(Cl)c(O)c(Cl)c4C(C)(C)[C@H]2C3)c(OC)c1 chembl_34 6.5 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LWRJCRVGRLKUNI-PIIWDFAUSA-N COc1cc(C)c(-c2cc(O)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)[C@H]2C3)c(O)c1 chembl_34 5.0 5.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VFLBPNFPKGDQJK-SSDVNMTOSA-N O=C(N/N=C/c1ccccc1)c1n[nH]c(=O)c2nc(-c3ccccc3)ncc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ANZTVLSJKFTWIA-LSHDLFTRSA-N O=C(N/N=C/c1ccccc1O)c1n[nH]c(=O)c2nc(-c3ccccc3)ncc12 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HSXODEGGMSQJHG-AUEPDCJTSA-N O=C(N/N=C/c1ccc(F)cc1)c1n[nH]c(=O)c2nc(-c3ccccc3)ncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PKZGAJFACAPHGK-LSHDLFTRSA-N O=C(N/N=C/c1ccc(O)cc1)c1n[nH]c(=O)c2nc(-c3ccccc3)ncc12 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +INFSWENBCKKGOM-LSFURLLWSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1n[nH]c(=O)c2nc(-c3ccccc3)ncc12 chembl_34 5.0 fungi +KQQMZONOGPGVIJ-NUGSKGIGSA-N O=C(N/N=C/c1cc(Cl)ccc1O)c1n[nH]c(=O)c2nc(-c3ccccc3)ncc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KCRGQXJAYYYGRL-BHGWPJFGSA-N COc1ccc(/C=N/NC(=O)c2n[nH]c(=O)c3nc(-c4ccccc4)ncc23)cc1OC chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NWZKICDORDDUOI-YSURURNPSA-N COc1cc(/C=N/NC(=O)c2n[nH]c(=O)c3nc(-c4ccccc4)ncc23)cc(OC)c1O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +JZVVZNYTDAOFBY-UKTHLTGXSA-N CCCCC#C/C=C1\Cn2c(c(I)c3ccccc32)C(=O)O1 chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +JHAYTFVXZNUKPN-RIYZIHGNSA-N CCCCC#C/C=C1\Cn2c(c(I)c3cc(OC)ccc32)C(=O)O1 chembl_34 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +MNNBBVZMLZGOIF-KPKJPENVSA-N CCCCC#C/C=C1\Cn2c(c(I)c3cc4c(cc32)OCO4)C(=O)O1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +PNPOIWKQTZBULT-KPKJPENVSA-N O=C(O)CCCC#C/C=C1\Cn2c(c(I)c3ccccc32)C(=O)O1 chembl_34 4.0 ['Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +OKOGRYGUWPOYND-AWNIVKPZSA-N COc1ccc2c(c1)c(I)c1n2C/C(=C\C#CCCCC(=O)O)OC1=O chembl_34 4.0 acid-fast +VJVJSLVVYLPIHQ-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2nccc(-n3ccnc3)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SIVMTDMPLWXIRY-UHFFFAOYSA-N Cc1nccn1-c1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZKSHKTGDBZUNOE-UHFFFAOYSA-N CCc1nccn1-c1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SVQQZUACMXQWBD-UHFFFAOYSA-N CCCc1nccn1-c1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +FLKGOOHWMLMDAO-UHFFFAOYSA-N CC(C)c1nccn1-c1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WYKBEGLBSQAFQA-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1-c1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 chembl_34 4.0 4.0 gram-positive +JGMIMMIUNANSHA-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2nccc(-n3cncn3)n2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +MUCHVCHFVIZAKP-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2nccc(-n3cnc4ccccc43)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JDJZGXKZLWVYDJ-UHFFFAOYSA-N Cc1cc2ncn(-c3ccnc(NS(=O)(=O)c4ccc(N)cc4)n3)c2cc1C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZQYPKHCXCNTGNO-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2nccc(-n3ccc4ccccc43)n2)cc1 chembl_34 5.0 4.5 6.0 [] [] ['Alkaloids'] fungi +SOCDLMAUQWDWIP-UHFFFAOYSA-N Cc1ccc2c(ccn2-c2ccnc(NS(=O)(=O)c3ccc(N)cc3)n2)c1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +NPFZUADMRNCYAU-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2nccc(-n3ccc4cc(Br)ccc43)n2)cc1 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +PEJXDUANXUXOJY-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2nccc(-n3ccc4cc([N+](=O)[O-])ccc43)n2)cc1 chembl_34 5.0 4.5 6.0 fungi +NVQRHZRBZBATLT-LTWIGHGXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)O)C[C@H]2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +LNXPOFFSPYJJSC-MJUIUBRXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2N)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JTVLIFZSPXULQX-ACUMZNLQSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccccc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +OZOLFOFGCBTEHG-LTPKUIGBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BOOSBVVARGAPBL-GLDKVLSWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc(OC)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +QXMQWXYIGVSNGZ-TYBORDCASA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc(F)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XLSIYXVPOIYDLJ-TYBORDCASA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZGKXTJSZAYLJDH-TYBORDCASA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc(Br)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +JAHZMWNVMUPGQH-TYBORDCASA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +VEXFORIDEDDZGU-TYBORDCASA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GSQYPCIBIRWOSM-OOYFHBGLSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc(C#N)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 4.0 gram-positive +MZEMXQJOYNALNO-BEOJDKDHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc(C(C)=O)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +SOQVZCKSCHKHDG-NVGKHJABSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C(=O)OCC)C[C@H]2NS(=O)(=O)c2ccc(NC(C)=O)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +GBYMKMLITWOSIK-UHFFFAOYSA-N C/N=C(\NC)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 6.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZNHYGBDJQNCLGZ-UHFFFAOYSA-N C/N=C(\NC)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(/C(=N\C)NC)cc6[nH]5)cc4)cc3)[nH]c2c1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZXKIMJAPRNPPET-UHFFFAOYSA-N CNC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC)cc6[nH]5)c(C(F)(F)F)c4)cc3)[nH]c2c1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SFEOOXLAILZHHC-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC(C)C)cc6[nH]5)c(C(F)(F)F)c4)cc3)[nH]c2c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +YUCXRRBFYQNSRB-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N(C)C)cc6[nH]5)c(C(F)(F)F)c4)cc3)[nH]c2c1 chembl_34 5.5 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AYAWHVYZEFEHRO-UHFFFAOYSA-N CNC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC)cc6[nH]5)c(Cl)c4)cc3)[nH]c2c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IRGCXXLRHZOKDX-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC(C)C)cc6[nH]5)c(Cl)c4)cc3)[nH]c2c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QTDBAYFOMSNFMM-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N(C)C)cc6[nH]5)c(Cl)c4)cc3)[nH]c2c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SQWBMTOASMZUND-UHFFFAOYSA-N CNC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC)cc6[nH]5)c(OC)c4)cc3)[nH]c2c1 chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DVAIMAPHOPGCNE-UHFFFAOYSA-N COc1cc(Oc2ccc(-c3cc4ccc(C(=N)NC(C)C)cc4[nH]3)cc2)ccc1-c1cc2ccc(C(=N)NC(C)C)cc2[nH]1 chembl_34 7.0 4.0 [] [] ['Alkaloids'] gram-positive +BFFIPYORLGCYOT-UHFFFAOYSA-N COc1cc(Oc2ccc(-c3cc4ccc(C(=N)N(C)C)cc4[nH]3)cc2)ccc1-c1cc2ccc(C(=N)N(C)C)cc2[nH]1 chembl_34 6.5 5.0 [] [] ['Alkaloids'] gram-positive +CVSAXEMFMDXLKC-UHFFFAOYSA-N CNC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC)cc6[nH]5)nc4)cc3)[nH]c2c1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CQEMCVRVKLLYDF-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC(C)C)cc6[nH]5)nc4)cc3)[nH]c2c1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +MXFNYLCSFXCIOX-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N(C)C)cc6[nH]5)nc4)cc3)[nH]c2c1 chembl_34 6.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LXSKRJBDZDWFAW-UHFFFAOYSA-N CNC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC)cc6[nH]5)cn4)cc3)[nH]c2c1 chembl_34 7.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AUJQQWFYOCGEJE-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC(C)C)cc6[nH]5)cn4)cc3)[nH]c2c1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +WTFBQPOUFQKXMF-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N(C)C)cc6[nH]5)cn4)cc3)[nH]c2c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ULAKOQRXDWHZBW-UHFFFAOYSA-N CNC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC)cc6[nH]5)c(C(F)(F)F)c4)cn3)[nH]c2c1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FVZOOPIQSVIFLB-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC(C)C)cc6[nH]5)c(C(F)(F)F)c4)cn3)[nH]c2c1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AEZQOMXWDISBPV-UHFFFAOYSA-N CN(C)C(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)N(C)C)cc6[nH]5)c(C(F)(F)F)c4)cn3)[nH]c2c1 chembl_34 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UBHRSQOBNYYMJM-FFKMVXDRSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)ONC(=O)c2ccccc2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +XCRRIOSGICUREQ-CJQZITJGSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)ONC(=O)c2ccccc2O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +JFIOVJDNOJYLKP-UHFFFAOYSA-N Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O chembl_34 6.0 4.0 [] [] [] gram-positive +JFNBERYCMIYPGA-UHFFFAOYSA-N NCCOc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1OCCN chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LZGLCISEBXHJGR-UHFFFAOYSA-N NCCOc1cc(C(=O)O)cc2ccc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)cc12 chembl_34 5.0 [] [] [] gram-positive +JCKJSTLDHCQAMM-UHFFFAOYSA-N NCCOc1cc(CO)cc2ccc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)cc12 chembl_34 5.0 [] [] [] gram-positive +WQVBLIYLKLKKKS-RAXLEYEMSA-N CCCC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O chembl_34 4.0 [] [] [] gram-positive +BIEUIQJXUQQCKE-VKAVYKQESA-N CCCCCCCC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O chembl_34 5.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PNXPLOBGFZPPOJ-MNDPQUGUSA-N CCCCCCCCCC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O chembl_34 5.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SNVPGPDGYGABMU-ATJXCDBQSA-N CCCCCCCCCCCCCC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +HCYAWYVDZFJDEI-LVWGJNHUSA-N CCCCCCCCCCCCCCCC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +QIASDTRYOAULGK-UVTDQMKNSA-N CCCC(=O)C1=C(O)/C(=C/c2ccc(OC)cc2)N(C(C)=O)C1=O chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GAFNNSBINZXNFR-OBGWFSINSA-N CCS/C(NC)=C(\C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 6.0 5.0 5.0 gram-positive +PBQCVYWDYFTCMK-KNTRCKAVSA-N CCN/C(SCC)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 7.0 6.0 5.0 gram-positive +NYOVVGPZFMLQCY-LVZFUZTISA-N C=CCN/C(SCC)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 7.0 6.0 6.0 gram-positive +VJANCNFEFSEBLD-DTQAZKPQSA-N CN/C(S)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 6.0 6.0 5.0 gram-positive +MIMURUCBYGTXTC-SAPNQHFASA-N CCN/C(S)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 4.0 4.0 5.0 fungi +HPDKTAXXHLQPAG-OBGWFSINSA-N C=CCN/C(S)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 6.0 6.0 6.0 fungi +UZUGOFBXDOVHNN-DARPEHSRSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C(/S)NC34CC5CC(CC(C5)C3)C4)cc2)c1C chembl_34 5.0 4.0 4.0 gram-positive +DRYJKNSJNDQQCQ-AOCKYVDCSA-N CN/C(S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 6.0 5.0 5.0 gram-positive +SFGDYLQOUGRJSY-UBZHJRDJSA-N CCN/C(S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 5.0 5.0 5.0 fungi +KGVSRKLAXFZBFW-HHOZVVCESA-N C=CCN/C(S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 6.0 5.5 6.0 fungi +DRYJKNSJNDQQCQ-SVAVXVHCSA-N CN/C(S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 5.0 5.0 4.0 gram-positive +SFGDYLQOUGRJSY-HGVCEEEGSA-N CCN/C(S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 5.0 5.0 5.0 fungi +KGVSRKLAXFZBFW-SBUJKAPVSA-N C=CCN/C(S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 5.0 5.0 5.0 fungi +UMPMYLLREJLKFH-YZBJAMNZSA-N CC(=O)OC[C@H]1O[C@@H](S/C(Nc2ccccc2)=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O chembl_34 4.0 4.0 gram-positive +WQYZABBMYACRKJ-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3c(N)n[nH]c3Nc3ccccc3)cc2)c1C chembl_34 5.0 [] [] [] gram-positive +UMPMYLLREJLKFH-JERNQMQISA-N CC(=O)OC[C@H]1O[C@@H](S/C(Nc2ccccc2)=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 5.0 4.0 gram-positive +HYLLZEIVAZJUCJ-DYTRJAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C(/S)Nc3ccccc3)cc2)c1C chembl_34 5.0 fungi +OQDOVMXNMCYSDW-KNTRCKAVSA-N C=CCN/C(SC)=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 chembl_34 4.5 fungi +GYICOSRYDXZRMO-UHFFFAOYSA-N CCCCCCCCN(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)C(N)CCCCN chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OXFBIQYGAKUMEX-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)NCCOC(=O)CCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 4.0 [] [] [] gram-positive +QLJMAIRJMITPTF-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)NCCOC(=O)CCCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 5.0 [] [] [] gram-positive +GZGKTLFKBZAOAD-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)NCCOC(=O)CCCCCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 4.0 [] [] [] gram-positive +BNOFYYLVBQQMIL-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)N(C)CCOC(=O)CCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 6.0 [] [] [] gram-positive +KUNLTTYMIRMHLK-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)N(C)CCOC(=O)CCCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 5.5 [] [] [] gram-positive +ATZJAGHEBSHUJX-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)N(C)CCOC(=O)CCCCCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 5.0 [] [] [] gram-positive +TZRIRHQKFIOFGS-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)OCCOC(=O)CCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 5.5 [] [] [] gram-positive +JJVHHXJKVNSDGJ-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)OCCOC(=O)CCCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 6.0 [] [] [] gram-positive +JMTGNGHGGQPULY-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)OCCOC(=O)CCCCCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 6.0 [] [] [] gram-positive +CSJVNAVMRUJWTK-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)CCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 5.5 [] [] [] gram-positive +RVJYRTTXSCMBES-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)CCCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 5.0 [] [] [] gram-positive +ZVEQATDGYONUDA-UHFFFAOYSA-N COc1ccc(-n2c3cssc-3c(NC(=O)CCCCCCC(=O)c3c(O)cc(C)oc3=O)c2=O)c(OC)c1 chembl_34 4.0 [] [] [] gram-positive +CLPWGWFUJOSYFG-LAPDZXRHSA-N COc1ccc(/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)cc1O chembl_34 5.0 [] [] ['Fatty acids'] gram-positive +UGLAGUKFYPHXAA-UHFFFAOYSA-N COc1cc(CCC(=O)CC(O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O chembl_34 4.5 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UKTGWJQYLXXLOG-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)cc(O)c1OC chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IZDTVMPKRYPHEQ-HXUWFJFHSA-N COc1cc(CCC(=O)C[C@H](O)CC(=O)CCc2ccc(O)cc2)ccc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HEFNNWSXXWATRW-UHFFFAOYSA-N CC(C)Cc1ccc(C(C)C(=O)O)cc1 chembl_34 3.0 3.0 [] [] [] gram-positive +UYSFLJHCRMWPCF-CKNGIIGNSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4[C@H](N)C[C@]4(C)C3)c12 chembl_34 9.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VPTZNJTZNWUGNK-UHFFFAOYSA-N Oc1ccc(Cl)cc1CNc1cc(C(F)(F)F)ccc1F chembl_34 4.5 [] [] [] gram-positive +PTIAOPYEDLLTLE-UHFFFAOYSA-N Oc1ccc(Cl)cc1CNc1cc(C(F)(F)F)ccc1Cl chembl_34 6.0 [] [] [] gram-positive +RECHTZZEFYUGOH-UHFFFAOYSA-N Oc1ccc(Br)cc1CNc1cc(C(F)(F)F)ccc1Cl chembl_34 6.0 [] [] [] gram-positive +ZLFKLDVRJTUTJX-UHFFFAOYSA-N Oc1ccc(Br)cc1CNc1cc(C(F)(F)F)ccc1F chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YCMHZOHJHOQDQB-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1CNc1cc(C(F)(F)F)ccc1F chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ASYGHOJUQZJBKM-UHFFFAOYSA-N Oc1c(Br)cc(Br)cc1CNc1cc(C(F)(F)F)ccc1Cl chembl_34 6.0 [] [] [] gram-positive +CDDQODQMZVBQER-DQRAZIAOSA-N CCn1cc(C(=O)O)c(=O)c2ccc(/N=N\c3ccc(OC)c(C)c3)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IIPBTYQTRDFMFM-OAHLLOKOSA-N COC1=C(c2ccc(O)cc2)[C@@H](Cc2ccc(O)cc2)OC1=O chembl_34 5.0 [] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +SYBLQDYULNRQHI-BSVNZDPISA-N CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](O)c2ccc(O)cc2)NC(=O)CNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BNPYZZVTLFIGQT-HEOVOHAHSA-N CC(C)=CCc1cc([C@H](O)[C@@H]2NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)ccc1O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GNYAFLWRZIZGLF-UANBTYQASA-N CC(=O)OC[C@@]1(CCC(=O)O)C2=C(CC[C@H]1C(C)(C)O)[C@]1(C)CC[C@H]([C@H](C)[C@@H]3CC=C(C)C(=O)O3)[C@@]1(C)CC2 chembl_34 5.0 ['Cycloartane triterpenoids', 'Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +RKPYEKHJNJZSGD-VDXHHQKKSA-N CC(=O)O[C@@H]1C[C@H]([C@H](C)[C@@H]2CC=C(C)C(=O)O2)[C@@]2(C)CCC3=C(CC[C@H]4C(C)(C)OC(=O)C=C[C@]45C[C@H]35)[C@]12C chembl_34 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +LJPYWSCUFOFCOO-UHFFFAOYSA-L CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Cl-].[Cl-] chembl_34 6.0 6.0 gram-positive +NLBPQMDRDOXFFF-UHFFFAOYSA-L CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +HNPMFFIEHSXPCB-UHFFFAOYSA-L CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[I-].[I-] chembl_34 6.0 6.0 gram-positive +NVVYVQVVYLYPSB-UHFFFAOYSA-L CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +YIDIPTCRKOYFFM-UHFFFAOYSA-L CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +VXGLMWLTGJHHNA-UHFFFAOYSA-L CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-] chembl_34 6.0 4.0 gram-positive +LCZRAJVEULBTGF-UHFFFAOYSA-L CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-].[Br-] chembl_34 6.0 4.0 gram-positive +BVJFRCAHEWXKHU-UHFFFAOYSA-L CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +QSATUGXWSZHUKE-UHFFFAOYSA-L CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +KWQYIBRKCMDPKA-UHFFFAOYSA-L CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +FQWOGAQPHHVOHS-UHFFFAOYSA-L CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-] chembl_34 6.0 4.5 gram-positive +OOBLYJMPLQXUKM-UHFFFAOYSA-L CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-].[Br-] chembl_34 4.5 gram-positive +RKXHUHXCQHZWIG-UHFFFAOYSA-L CCCC[P+](CCCC)(CCCC)CCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-] chembl_34 5.0 gram-positive +NTCCJVDQACKGRQ-UHFFFAOYSA-L CCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-] chembl_34 5.5 gram-positive +MZYPCKAFPJUJDT-UHFFFAOYSA-L CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC[P+](CCCC)(CCCC)CCCC.[Br-].[Br-] chembl_34 4.0 gram-positive +MYZAKHBZTJWBBA-KQTBYGHGSA-N CC(C)[C@H]1CC[C@H](C)c2c(O)c(O)c(C=O)c(-c3c(O)cc(/C=C/c4ccc(O)c(O)c4)oc3=O)c21 chembl_34 4.0 4.0 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] fungi +NAMRVMWYSKEEBE-CMPLNLGQSA-N CC1=CC(=O)C(c2c(C=O)c(O)c(O)c3c2[C@@H](C(C)C)CC[C@@H]3C)=C(O)C1=O chembl_34 5.0 4.0 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +QVMJMQQPXSXDSY-WCQYABFASA-N COc1c(O)c2c(c3cnc4c(c13)C(=O)C=C(C)C4=O)[C@@H](C(C)C)CC[C@@H]2C chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LMLHRSCJBYWBPI-BJPUREHHSA-N CC(C)[C@H]1CC[C@H](C)c2c(O)c(O)c(C=O)c(-c3c(O)cc(/C=C/c4ccc(O)cc4)oc3=O)c21 chembl_34 4.5 4.0 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] gram-positive +QEMRNYICMWTEKQ-BKDNQFJXSA-N CC(C)[C@@H]1c2cc(C(=O)O)c(O)c(O)c2[C@@H](C)C[C@@H]1O chembl_34 4.0 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +QZVCNUHOTIKKSX-UHFFFAOYSA-N Cc1cc(O)c(C(C)C)c2c1CCC(C(=O)O)=C2 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] fungi +XUHRVZXFBWDCFB-QRTDKPMLSA-N CCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +YTFQPQJITWJRMB-NGNLIAESSA-N CCCCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +RLNOIXQIRICASI-COLUYNCMSA-N C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1O chembl_34 5.0 ['3-Spirotetramic acids', 'Erythromycins'] ['Macrolides', 'Cyclic polyketides'] ['Polyketides'] gram-positive +FTSOYMRURKNANU-HTRSLULXSA-N CO[C@H]1/C=C/[C@@](C)(OC(=O)c2ccc(F)cc2)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1C chembl_34 6.0 [] ['Macrolides'] ['Polyketides'] gram-positive +DFTSMCYMDMWUJG-RJJVAJTKSA-N CO[C@H]1/C=C/[C@@](C)(O)C(SCCN)CC(=O)O[C@H](C)[C@@H](C)CC/C=C/1C chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GWVYOWBVTVOJQJ-ZIKWLIONSA-N CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1CO chembl_34 4.0 ['3-Spirotetramic acids', 'Erythromycins'] ['Macrolides', 'Cyclic polyketides'] ['Polyketides'] gram-positive +OLLHQIOGPRRSTK-ZIKWLIONSA-N CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1C=O chembl_34 4.0 ['3-Spirotetramic acids', 'Erythromycins'] ['Macrolides', 'Cyclic polyketides'] ['Polyketides'] gram-positive +PXEWKROUBJGJOV-UPHWTYMLSA-N COC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1OC chembl_34 4.0 ['3-Spirotetramic acids', 'Erythromycins'] ['Macrolides', 'Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JUXOEVCIYVLUMM-NGAQCBFCSA-N CC(C)=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CC(=O)O)C(C)C)COC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC3=O)c12 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DPJYEJUXFZIWRV-LTGAINOJSA-N CC(C)=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@H](Cc4c[nH]c5c(Cl)cccc45)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CC(=O)O)C(C)C)COC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC3=O)c12 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +IGMSWFSSMCZHFC-CUWDIPDHSA-N CC(C)=CCc1ccc(Cl)c2[nH]cc(C[C@@H]3NC(=O)[C@H](Cc4c[nH]c5c(Cl)cccc45)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CC(=O)O)C(C)C)COC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC3=O)c12 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +REUQCJSJURTRGK-FYKWCOFSSA-N Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VPZCKFDOYBCPDA-TWIXBVNHSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCN3CCCNCCNCCCNCC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LGRXVKSYLPBAEP-UOMQQGHBSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCN3CCCNCCNCCCNCC3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +FCNHVJRKWXJBAF-GAFSFBBGSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCc3cn(CCCCO[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)nn3)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] [] gram-negative +QAZWPLOKDTWXDJ-FYKWCOFSSA-N N=C(N)NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(=N)N)[C@H]3O)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)[C@H](NC(=N)N)C[C@@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] [] gram-negative +WYNRIGJAYLQHOL-SOFYXZRVSA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1ccco1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +PBABIKWUIZJMRO-SOFYXZRVSA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccco2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +BZJMOWHJDWHUMU-ZDLGFXPLSA-N O=C1O/C(=C\c2ccco2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1ccc(O)c(Br)c1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +FHYXPDLXYFBPQQ-MFOYZWKCSA-N O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cccs1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +YFWPDUZLIWGGSY-UUASQNMZSA-N O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2cccs2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +CCNAQYAMZJWOBH-PXNMLYILSA-N O=C1O/C(=C\c2cccs2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +DYPXMUUUQLSHDQ-MFOYZWKCSA-N O=C1O/C(=C\c2cccs2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +YMTMVCBCEHZCLO-FMCGGJTJSA-N Cn1cc(/C=C2\OC(=O)C(C(=O)c3ccc(O)c(Br)c3)=C2c2ccc(O)c(Br)c2)c2ccccc21 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +BNNINCSAJFKXTJ-JJFYIABZSA-N O=C1O/C(=C\c2c[nH]c3ccccc23)C(c2ccc(O)c(Br)c2)=C1C(=O)c1ccc(O)c(Br)c1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +HZFQTNUVHINDMD-UHFFFAOYSA-N CCCN1C(=O)C(C(=O)c2ccco2)=C(c2ccc(O)c(Br)c2)C1=Cc1ccc(O)c(Br)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UUYJZSMTSYGFHJ-DHDCSXOGSA-N O=C1O/C(=C\c2ccco2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1ccco1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +XXOWUCJYAIGPJB-DHDCSXOGSA-N O=C1O/C(=C\c2ccco2)C(c2ccco2)=C1C(=O)c1cc(Br)c(O)c(Br)c1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +IWKYZVAJVHQZDJ-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1cccc(C(=O)O)c1 chembl_34 5.0 [] [] [] acid-fast +KPYJBNVONSKTDQ-UHFFFAOYSA-N O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(C(=O)O)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BSOGLGNMRKIABA-UHFFFAOYSA-N CN1CCN(CC(=O)Nc2cccc(C(=O)O)c2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZCXGFSYGORLQGD-UHFFFAOYSA-N O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc(C(=O)O)c1 chembl_34 6.0 [] [] [] acid-fast +QPEITJUDEUCZAA-UHFFFAOYSA-N O=C(CN1CCCCC1)Nc1cccc(C(=O)O)c1 chembl_34 6.0 [] [] [] acid-fast +ZXDULTRXPQLUDO-UHFFFAOYSA-N O=C(CN1CCCC1)Nc1cccc(C(=O)O)c1 chembl_34 6.0 [] [] [] acid-fast +FBPRCFZIFHYLTJ-UHFFFAOYSA-N CCN(CC)CC(=O)Nc1cccc(C(=O)O)c1 chembl_34 6.0 [] ['Small peptides'] ['Shikimates and Phenylpropanoids'] acid-fast +SULMYWPTQSSKPN-UHFFFAOYSA-N O=C(CNc1ccccc1)Nc1cccc(C(=O)O)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +ZGHGFUAAAAXNJN-UHFFFAOYSA-N O=C(CNc1ccc(Br)cc1)Nc1cccc(C(=O)O)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +ZAVRAFCRVHMTTK-UHFFFAOYSA-N O=C(CNc1ccc(F)cc1F)Nc1cccc(C(=O)O)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +JUUAODGITWPDKZ-UHFFFAOYSA-N O=C(CNc1ccccn1)Nc1cccc(C(=O)O)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +HAGINFSKEQJMMS-UHFFFAOYSA-N Cc1ccc(NCC(=O)Nc2cccc(C(=O)O)c2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +NUIIFNJAWWYZRB-UHFFFAOYSA-N O=C(Cn1ccnc1)Nc1cccc(C(=O)O)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +HSTFNRBHXPIQFN-UHFFFAOYSA-N O=C(CNc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +RXESLWNYBMISOS-UHFFFAOYSA-N O=C(CN1CCOCC1)Nc1cccc(C(=O)Nc2ccc3[nH]cnc(=O)c3c2)c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +JMEVXFANAKUHDQ-UHFFFAOYSA-N CC(C)(C)c1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YCZWAJOAMNWISM-UHFFFAOYSA-N CCCCc1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YCZWAJOAMNWISM-OAHLLOKOSA-N CCCCc1ccc(C2=NO[C@@H](COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FOZWYJHUUWWZDN-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2=NOC(c3ccc(Cl)cc3Cl)C2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GRYPYBYZEDJIFA-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3cccc(Cl)c3)=NO2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CXVAAXCCCHWYSG-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3ccc(Cl)cc3)=NO2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QFRSOMUTUICNDU-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3ccc(Cl)cc3Cl)=NO2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GNTKMPRXGGPXQR-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3ccc(F)cc3)=NO2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VQCGQCBVKBOGPC-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3ccc(Br)cc3)=NO2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FQQQOGJNPIMAMS-UHFFFAOYSA-N Cc1cccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)c1 chembl_34 5.0 [] [] [] gram-positive +DBZAGIDIGDONDH-UHFFFAOYSA-N CCc1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 5.0 [] [] [] gram-positive +OBYOLHFBEFRTJR-UHFFFAOYSA-N CC(C)c1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 5.0 [] [] [] gram-positive +DSYJCVKPOINQKU-UHFFFAOYSA-N CCOc1cccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YZFHFYFADIKFOV-UHFFFAOYSA-N CCCOc1cccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KSWRSAPZCOTTRZ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3ccc4c(c3)OCO4)=NO2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YCZWAJOAMNWISM-HNNXBMFYSA-N CCCCc1ccc(C2=NO[C@H](COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JUONFOHUXDQUJP-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2=NOC(c3ccc(Cl)cc3)C2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CFIDWUOXEFSKER-UHFFFAOYSA-N CC(C)(C)c1ccc(C2CC(COc3ccc(F)c(C(N)=O)c3F)=NO2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IOOWVIQDQWLMMW-UHFFFAOYSA-N CCCCc1ccc(C2CC(COc3ccc(F)c(C(N)=O)c3F)=NO2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IZFIAGNGBIDKSY-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3ccccc3)=NO2)c1F chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +MGFZGECJGWINSQ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3ccccc3Cl)=NO2)c1F chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +ABWIQKIBWUARSR-UHFFFAOYSA-N CN(C)c1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +VALDKTWRQBUYEA-UHFFFAOYSA-N Cc1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +VUEVCMHVRXHQCI-UHFFFAOYSA-N COc1cccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +ODFMLGMOIWCOJH-UHFFFAOYSA-N COc1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +YNWDCANURGQNRK-UHFFFAOYSA-N CCOc1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +YFNFFZIFBASWSC-UHFFFAOYSA-N CCCOc1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OVUCZNLVKSBLAC-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2=NOC(c3ccccc3Cl)C2)c1F chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +YRNQDDVUIWEKAA-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2=NOC(c3ccc(F)cc3)C2)c1F chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +KCLXTXGYPAFZCQ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2=NOC(c3ccc(Br)cc3)C2)c1F chembl_34 4.0 [] [] [] gram-positive +LNTDPTDNTDSZSA-UHFFFAOYSA-N Cc1ccc(C2CC(COc3ccc(F)c(C(N)=O)c3F)=NO2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +ZMBDUPZRZSQORB-UHFFFAOYSA-N CCc1ccc(C2CC(COc3ccc(F)c(C(N)=O)c3F)=NO2)cc1 chembl_34 4.5 [] [] [] gram-positive +JNMHPHWRNNMGPJ-UHFFFAOYSA-N CC(C)c1ccc(C2CC(COc3ccc(F)c(C(N)=O)c3F)=NO2)cc1 chembl_34 4.5 [] [] [] gram-positive +HPGWFECWCCDAOG-UHFFFAOYSA-N CCOc1ccc(C2CC(COc3ccc(F)c(C(N)=O)c3F)=NO2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PFPGZZCYIOYDMJ-UHFFFAOYSA-N CCCOc1ccc(C2CC(COc3ccc(F)c(C(N)=O)c3F)=NO2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MHRSRIONYLLFLG-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3ccc(Cl)c(Cl)c3)=NO2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ORXBIZNAYACCSX-UHFFFAOYSA-N N#Cc1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +NRWVGNPVCPRCHR-UHFFFAOYSA-N CCCCCc1ccc(C2=NOC(COc3ccc(F)c(C(N)=O)c3F)C2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MJLQZDXNKOWIDR-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2CC(c3ccco3)=NO2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NTPAHOJNTJTZQQ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2=NOC(c3cccc(Cl)c3)C2)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +TZQSNASSRKXWAJ-UHFFFAOYSA-N NC(=O)c1c(F)ccc(OCC2=NOC(c3ccc(Cl)c(Cl)c3)C2)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AYNJJWVFEPVUEL-UHFFFAOYSA-N Cc1cccc(C2CC(COc3ccc(F)c(C(N)=O)c3F)=NO2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CFYVVOSNIPHJKF-UHFFFAOYSA-N CCOc1cccc(C2CC(COc3ccc(F)c(C(N)=O)c3F)=NO2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZVGNESXIJDCBKN-QQUDRTFHSA-N CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +NJZNFTCAVGRGFK-KSXRIGILSA-N CCc1c(Cl)c(OCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YGCAJFGDQWVPDZ-ROKSRFEVSA-N CCc1c(Cl)c(OCC(=O)N2CCNCC2)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C chembl_34 6.5 ['Avermectins'] ['Macrolides'] ['Polyketides'] gram-positive +HAICJLQMQIKYMD-FYCLZQQCSA-N CCc1c(Cl)c(Oc2nncnn2)c(Cl)c(Oc2nncnn2)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YYWVFAUDEXXMIM-BVNBLGHJSA-N CCc1c(Cl)c(OCCCn2cc(CCN3CCC(N)CC3)nn2)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +DSTMJQLOCYGAEX-DCHAVTBSSA-N CCOC(=O)COc1c(Cl)c(O)c(C(=O)O[C@@H]2[C@@H](O)[C@@H](OC)[C@@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@H]2C)c(CC)c1Cl chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RVCHUCRERZKDSR-CRVAKNLTSA-N CCOC(=O)COc1c(Cl)c(CC)c(C(=O)O[C@@H]2[C@@H](O)[C@@H](OC)[C@@H](OC/C3=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]4OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]4O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC3=O)O[C@H]2C)c(OCC(=O)OCC)c1Cl chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CZFTXOJEJHNUSE-MEURKQELSA-N CCc1c(Cl)c(OCCOCCOCCOCCOCCOCCOCCOCCn2cc(CN3CCN(/N=C/c4c5c(O)c6c(O)c(C)c7c(c6c4O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N5)O7)CC3)nn2)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OAXUNSAJUZMHPD-GNTDETBASA-N CCc1c(Cl)c(OCCCn2cc(CCN3CCC(N)CC3)nn2)c(Cl)c(OCCCn2cc(CCN3CCC(N)CC3)nn2)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C chembl_34 5.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] gram-positive +OMFYAUPVBSUEIA-UHFFFAOYSA-N Cl.Nc1nccc(-c2cccc(NC(=O)c3cc(Br)cc(Br)c3)c2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IEZCMQAWDBQRAX-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(C(F)(F)F)cc1F chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VBORHBUEWWPMEX-UHFFFAOYSA-N CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)c1ccc(OC(F)(F)F)cc1F chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VKFZXEANTNEIKG-UHFFFAOYSA-N CC(C)(C)OC(=O)NCCn1[se]c2ccccc2c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NAOYSRBUEYWQNL-UHFFFAOYSA-N O=c1c2ccccc2[se]n1Cc1ccccc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FOEPTYDLLXMPLJ-UHFFFAOYSA-N O=C(O)c1ccc(-n2[se]c3ccccc3c2=O)cc1 chembl_34 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +TWMQRESKEMDYCE-UHFFFAOYSA-N O=C(O)c1cccc(-n2[se]c3ccccc3c2=O)c1 chembl_34 4.5 [] [] [] gram-negative +VJJIPEOWSPMBDZ-UHFFFAOYSA-N Cl.NCCCn1[se]c2ccccc2c1=O chembl_34 5.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DTPMZCRWVUEITG-UHFFFAOYSA-N Cl.NCCn1[se]c2ccccc2c1=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ODMXJEXAQZKNMV-UHFFFAOYSA-N O=C(O)Cn1[se]c2ccccc2c1=O chembl_34 5.5 [] [] [] gram-negative +INJSPYUOTZNFSF-UHFFFAOYSA-N O=c1c2ccccc2[se]n1CCO chembl_34 4.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DJBIJSTZJJNIQP-UHFFFAOYSA-N C#CCn1[se]c2ccccc2c1=O chembl_34 4.5 [] [] [] gram-negative +HWPYOFQTMRPENX-UHFFFAOYSA-N CCN(CC)CCn1[se]c2ccccc2c1=O chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GDRMNAWTDSDTIL-LLVKDONJSA-N CCN1CCC[C@@H]1Cn1[se]c2ccccc2c1=O chembl_34 4.5 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +GDRMNAWTDSDTIL-NSHDSACASA-N CCN1CCC[C@H]1Cn1[se]c2ccccc2c1=O chembl_34 4.5 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +LGLOPWIQZGBWRF-UHFFFAOYSA-N O=c1c2ccccc2[se]n1CCN1CCOCC1 chembl_34 4.5 [] [] [] gram-negative +UVNHHTCMMKAHRA-UHFFFAOYSA-N O=c1c2ccccc2[se]n1C1CCCCC1 chembl_34 4.5 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +DETLSASMACUIFS-UHFFFAOYSA-N O=C1N[Se]c2ccccc2C(=O)N1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +VFOYMEYAMIVKBD-UHFFFAOYSA-N O=C1CC[Se]N1c1ccccc1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XJJNGBTZVSFGOQ-UHFFFAOYSA-N COc1ccc(-n2[se]c3ccccc3c2=O)cc1Cl chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KDGUDJDNORPBIL-UHFFFAOYSA-N O=c1c2ccccc2[se]n1-c1ccc(CO)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FKXZFVCOPOJAGD-UHFFFAOYSA-N O=C(NCCn1[se]c2ccccc2c1=O)OCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BOZVNDWKDQBILA-UHFFFAOYSA-N CC(C)(OC(=O)NCCCn1[se]c2ccccc2c1=O)C(F)(F)F chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FRJPQLRHLCVJIK-UHFFFAOYSA-N CC(C)(CC(=O)NCCn1[se]c2ccccc2c1=O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WBZBNQUTEGURII-UHFFFAOYSA-N CCCC[n+]1ccn(CCCn2[se]c3ccccc3c2=O)c1 chembl_34 5.0 gram-negative +PQCZLQDNKLDKKD-UHFFFAOYSA-N CC(C)c1ccc(-n2[se]c3ccccc3c2=O)cc1 chembl_34 5.0 [] [] [] gram-negative +KWTFWZMVTPEYFV-UHFFFAOYSA-N CC(C)(C)OC(=O)NCCCn1[se]c2ccccc2c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HZTBNYHFFDXBMT-UHFFFAOYSA-N O=c1c2ccccc2[se]n1CCCn1ccnc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FWWDMHOXRFWRTC-UHFFFAOYSA-N COP(=O)(NCCn1[se]c2ccccc2c1=O)OC chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UEYOQBXWVXCUAQ-UHFFFAOYSA-N O=c1c2ccccc2[se]n1CCC1CCOCC1 chembl_34 5.0 [] [] [] gram-negative +FXZHCJLSLYKCJJ-UHFFFAOYSA-N O=C(NCCn1[se]c2ccccc2c1=O)c1cccs1 chembl_34 5.0 [] [] [] gram-negative +BWQAVCBJLSUQHI-UHFFFAOYSA-N O=C(NCCn1[se]c2ccccc2c1=O)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +UFNLROFKXBUCTG-UHFFFAOYSA-N COc1ccc(-n2[se]c3ccccc3c2=O)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MPFPVYFJJNBFLT-UHFFFAOYSA-N CCN(CC)CCCC(C)n1[se]c2ccccc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CFDVMZIJOQBQSJ-HTQZYQBOSA-N C[C@H](C(=O)N[C@H](C)C(=O)O)n1[se]c2ccccc2c1=O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JNMWRHQSANBIOP-UHFFFAOYSA-N CC1CN(CCn2[se]c3ccccc3c2=O)CC(C)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VSNYIYMXEAYJHX-UHFFFAOYSA-N O=c1c2ccccc2[se]n1CCNCc1ccccc1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +YBAKDFSSRYDTSK-UHFFFAOYSA-N Cc1ccc(C(=O)NCCn2[se]c3ccccc3c2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LHTOOQVCVBQEAY-UHFFFAOYSA-N CN(C)CCn1[se]c2ccccc2c1=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZMXPTNXYOSTMAP-UHFFFAOYSA-N O=c1c2ccccc2[se]n1CCN1CCCCC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +MSGVVWVYPDUHKN-UHFFFAOYSA-N CC(C)(C)CC(=O)NCCn1[se]c2ccccc2c1=O chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NSLGLCSQMNERPA-UHFFFAOYSA-N O=C(NCCn1[se]c2ccccc2c1=O)c1ccccc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KIFWXWMOJVGFLN-UHFFFAOYSA-N O=c1c2ccccc2[se]n1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] [] gram-negative +FCADNBFPHLURBV-UHFFFAOYSA-N O=c1c2ccccc2[se]n1S(=O)(=O)c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BWPGCIYPLUBMJJ-UHFFFAOYSA-N COc1cccc(C(=O)n2[se]c3ccccc3c2=O)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PFBOLSQBQXKEDS-UHFFFAOYSA-N O=c1c2ccccc2[se]n1-c1ccncc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PNXRRBJYQFNGAX-UHFFFAOYSA-N O=c1c2ccccc2[se]n1Cc1cccc(-c2ccccc2)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CYQIXCGSDWILQF-UHFFFAOYSA-N O=c1c2ccccc2[se]n1Cc1cccc(N2CCCCC2)c1 chembl_34 5.0 [] [] [] gram-negative +IDIJJTOCGWCRMP-UHFFFAOYSA-N COc1ccc(Cn2[se]c3ccccc3c2=O)cc1 chembl_34 5.0 [] [] [] gram-negative +CANJVISLBBDUQR-JOASPGCGSA-N CCCCCCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MEQDJORBVVEWHR-DZQDPGPYSA-N CCCCCCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HQJMQXSPPNBSQM-JCOPYZAKSA-N CCCCCCCCCCCCCC[N+](C)(C)CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.[Cl-] chembl_34 5.0 4.0 gram-positive +CKFBKKAZDMDYBE-SNYZSRNZSA-N CCCCCCCCCCCC[N+](C)(C)CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.[Cl-] chembl_34 5.0 4.0 gram-positive +PYAGKDOUXFUFSN-OECLCLRMSA-N CCCCCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.Cl chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +YUCXIHSUKRYZTJ-VSOVRHRJSA-N CCCCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.Cl chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +XNAZMEHXEQEGCB-HKSJGBRKSA-N CCCCCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WURDUONBTVKRML-CKOZUXCTSA-N CCCCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +COLBMEJXZSGRMP-WYBXAQPNSA-N CCCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FLQQOFDQPLGPHC-BQAIUKQQSA-N CCCCCCCCC[N+](C)(C)CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.[Cl-] chembl_34 5.0 4.0 gram-positive +RJCXMUGCWFLYHR-FTBISJDPSA-N CCCCCCCC[N+](C)(C)CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.[Cl-] chembl_34 4.0 4.0 gram-positive +KKKADNPJDJCHGX-DVIDYIPJSA-N CCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZAVVEJFNDKHVPT-JPOBDFTKSA-N CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HHOJMCFFTNAYNA-DUPVZZADSA-N CCCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.Cl chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +LJQOJYMPDIOMCY-SBKRINIZSA-N CCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCCN.Cl.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DRTIHIHKALRVIT-UCRKPPETSA-N CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.[Cl-] chembl_34 5.0 gram-positive +BPKJQGJIRYFVRR-BRJLIKDPSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cn(-c2ccc(Cl)cc2)nn1)c1ccncc1 chembl_34 5.0 acid-fast +PGISSANTEZQVNW-ZMOGYAJESA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cn(-c2ccccc2)nn1)c1ccncc1 chembl_34 6.0 acid-fast +GGERIGQTSABONE-BRJLIKDPSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cn(-c2ccc(Br)cc2)nn1)c1ccncc1 chembl_34 5.0 acid-fast +RXOIHFZOCCPQRL-WYMPLXKRSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1)c1ccncc1 chembl_34 6.0 acid-fast +DEWCCWVWFVRUIA-BRJLIKDPSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cn(-c2ccccc2Cl)nn1)c1ccncc1 chembl_34 4.0 4.0 6.0 acid-fast +YQUDMAPYFXZGTG-BRJLIKDPSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cn(-c2cccc(Cl)c2)nn1)c1ccncc1 chembl_34 4.0 4.0 5.0 acid-fast +JRGXLLHJKNXGAU-DHRITJCHSA-N COc1cccc(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)c1 chembl_34 6.0 acid-fast +TYIRCJIFPMODJL-DHRITJCHSA-N Cc1ccccc1-n1cc(COc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccncc2)nn1 chembl_34 4.0 4.0 6.0 acid-fast +FVTANRBTCMIZSK-BRJLIKDPSA-N O=C(N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cn(-c2ccccc2F)nn1)c1ccncc1 chembl_34 5.0 acid-fast +NRIJZKXRWUGYNH-DHRITJCHSA-N Cc1cccc(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)c1 chembl_34 5.0 acid-fast +MCKYVKOOGROYTL-UVHMKAGCSA-N Cc1cc(C)c(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)c(C)c1 chembl_34 6.0 acid-fast +LTIUJFGZZABKDV-LGJNPRDNSA-N Cc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)c(C)c1 chembl_34 6.0 acid-fast +COLLRIBNVAPWOL-BRJLIKDPSA-N Cc1ccc([N+](=O)[O-])cc1-n1cc(COc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccncc2)nn1 chembl_34 6.0 acid-fast +JNNZXSDIQGUBSK-VULFUBBASA-N CCc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)cc1 chembl_34 6.0 acid-fast +GRAUUBYDDXJMTB-DHRITJCHSA-N COc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3/C=N/NC(=O)c3ccncc3)nn2)cc1 chembl_34 4.0 3.5 gram-positive +ABIQLDINMPIIAF-DHRITJCHSA-N COc1ccccc1-n1cc(COc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccncc2)nn1 chembl_34 3.0 3.5 gram-negative +BYTLKESUZQQJMP-UHFFFAOYSA-N C#CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34, spark 3.0 4.25 [] [] [] gram-negative +DCCPBTNNUJXTLA-TWELLFLDSA-N C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(CCn3cc(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)s2)[C@@H](O)[C@H](O)[C@@H]1O chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NFKXWCFMKWRSHZ-ZQDXQQKLSA-N O=C(CCCCn1cc(CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +HYSFMEWBRAEJIR-CCRRNQKPSA-N O=C(CCCCn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +SZWYKMISWKNCPG-CCRRNQKPSA-N O=C(CCCn1cc(CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +PPEMZWOXYLXHRE-DBXCXBEDSA-N O=C(CCCn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QMBGQEUFGMDXBB-DBXCXBEDSA-N O=C(CCn1cc(CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GYOBFNUKVMXVAE-SLDZREFPSA-N O=C(CCn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +WEOVYNVVPLGKSH-SLDZREFPSA-N O=C(Cn1cc(CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ZXTDRDSODSQYLK-OMNLYPNUSA-N O=C(Cn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +VMIGVBXONYSCHP-XQOZZSHASA-N C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(CCn3cc(CCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)s2)[C@@H](O)[C@H](O)[C@@H]1O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MEYYEMQDVMMNNR-UHFFFAOYSA-N CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(=O)O)c2c1=O chembl_34 4.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +WSKLYRKBPFVGEJ-VZUCSPMQSA-N C=C1C(=O)OCC1C/C=C(\C)CC(=O)C=C(C)C chembl_34 5.0 5.0 ['Secogermacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +ISEWJUFUPBFYNZ-YVMONPNESA-N O=C1NC(=S)N/C1=C\c1ccc(F)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +NIIDHJDIIPZAEZ-YVMONPNESA-N O=C1NC(=O)/C(=C/c2ccc(F)cc2)N1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +OXWIRLUKKTUJIR-KRWDZBQOSA-N C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNC3COC3)cc2)on1 chembl_34 5.0 gram-negative +LYHQCZHRWWIALT-INIZCTEOSA-N C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OC3CN(CCO)C3)cc2)on1 chembl_34 5.0 gram-negative +UNTMFNDWEVZFQX-KRWDZBQOSA-N C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNCCN)cc2)on1 chembl_34 5.0 gram-negative +DKGUWMFQYQOPSO-HNNXBMFYSA-N C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC(N)(CO)CO)cc2)on1 chembl_34 5.0 gram-negative +ADTNNAQOIVHYIK-HNNXBMFYSA-N C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(CCCO)cc2)on1 chembl_34 6.0 gram-negative +ADTNNAQOIVHYIK-UHFFFAOYSA-N CC(O)c1nccn1Cc1cc(C#Cc2ccc(CCCO)cc2)on1 chembl_34 4.5 gram-negative +NSFARMCQLNOCPN-UHFFFAOYSA-N CC(O)c1nccn1Cc1cc(C#Cc2ccccc2)on1 chembl_34 4.0 gram-negative +RNBZGRMVKCFVJP-LOSJGSFVSA-N CS(=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(Cc2ccc(C#Cc3ccc(CO)cc3)cc2)CC1 chembl_34 4.5 gram-negative +SDSRIBGOLFUDQG-HSZRJFAPSA-N N[C@H](CO)C(=O)N1CCC(Cc2ccc(C#Cc3ccc(CO)cc3)cc2)CC1 chembl_34 4.5 gram-negative +DTXMRELKPKEPSO-HJWRWDBZSA-N C=C(/N=[N+](\[O-])CC(C)C)C(=O)O chembl_34 5.0 7.0 gram-negative +KEISUPKVVIESKF-UHFFFAOYSA-N CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SFNZVVGWIGDKGF-UHFFFAOYSA-N OB1OCc2ccc(C(O)c3ccc(C(F)(F)F)cc3)cc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HKNQYABTXXKJEK-UHFFFAOYSA-N C=Cc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PFOJUENABLPYED-UHFFFAOYSA-N OB1OCc2ccc(C(O)c3ccc(-c4ccccc4)cc3)cc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NIKMLYLOEKFVNE-UHFFFAOYSA-N OB1OCc2ccc(C(O)c3ccc(S)cc3)cc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RQPVEPZAIYEOAB-UHFFFAOYSA-N C#CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1 chembl_34 5.0 [] [] [] gram-positive +HLFSQCGILNOGKB-UHFFFAOYSA-N N#CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +QVXCJSNOKRTBOW-UHFFFAOYSA-N CC(=O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BEJNERDRQOWKJM-UHFFFAOYSA-N O=c1cc(CO)occ1O chembl_34 5.0 6.0 ['4-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +VBWGQALOJFJFIS-MRXNPFEDSA-N COc1cc(O)c2c3c(c(C)cc(C(=O)O)c13)[C@H](OC)OC2=O chembl_34 5.0 5.0 ['Naphthalenes and derivatives'] ['Naphthalenes'] ['Polyketides'] gram-positive +AUUUYYZURLSCCX-ZCFIWIBFSA-N COc1cc(O)c(C(=O)O)c(C2=COC(C(=O)O)=C[C@H]2C)c1C(=O)O chembl_34 5.0 6.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +BLBVLBOSKQWCMZ-SSDOTTSWSA-N COc1cc(O)c(C(=O)O)c(C2=COC(C(=O)O)=C[C@H]2C)c1 chembl_34 5.0 5.0 [] [] ['Polyketides'] gram-positive +XWXBFBNYADVVGP-MRVPVSSYSA-N COc1cc(O)cc(C2=COC(C(=O)O)=C[C@H]2C)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +DMGKNMLYAQKRNE-BXKDBHETSA-N C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VYYKYNRWNVSARB-SSDOTTSWSA-N C[C@H](CS)C(=O)N1CCC(C(=O)O)CC1 chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +FFNRAOIWXHDKFF-HTQZYQBOSA-N C[C@H](CS)C(=O)N1CCCC[C@@H]1C(=O)O chembl_34 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FAKRSMQSSFJEIM-RNFRBKRXSA-N C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +GDXLYXMZAXRNGG-UHFFFAOYSA-N CCCCCCCC[N+](C)(C)CCCNC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCC)S2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.0 5.0 gram-positive +IDYIONKQQPIODU-UHFFFAOYSA-N CC(C)(C)c1cc2c(OCC(=O)NCCC[N+](C)(C)Cc3ccccc3)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)Cc1ccccc1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)Cc1ccccc1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)Cc1ccccc1)S2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.0 4.0 gram-positive +JQQZCIIDNVIQKO-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1.[Cl-] chembl_34 5.0 4.0 gram-positive +LEQYIDQKUARLIR-UHFFFAOYSA-N CCCCCCCCCC[N+](C)(C)CCCNC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCCCCCCCC)S2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.0 4.5 gram-positive +RXUITCABKKNDJL-UHFFFAOYSA-J CCCOc1c2cc(C[N+](C)(C)C)cc1Cc1cc(C[N+](C)(C)C)cc(c1OCCC)Cc1cc(C[N+](C)(C)C)cc(c1OCCC)Cc1cc(C[N+](C)(C)C)cc(c1OCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.0 5.0 gram-positive +SQOQZFZPTWXVMN-UHFFFAOYSA-J CCCOc1c2cc(C[N+](C)(C)CCO)cc1Cc1cc(C[N+](C)(C)CCO)cc(c1OCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.0 4.0 gram-positive +OEYZNOUJWVJKHB-UHFFFAOYSA-J CCCCCCCCOc1c2cc(C[N+](C)(C)CCO)cc1Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.0 3.5 gram-positive +MGKLHQDHZOQSSC-UHFFFAOYSA-N CC(C)(C)c1cc2c(OCCCNC(=N)N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCNC(=N)N)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KLIWRPKZOPWCOF-UHFFFAOYSA-N CCCC[N+](C)(C)CCCNC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)CCCC)S2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.5 5.0 gram-positive +GBLKFQKSJCMKJY-UHFFFAOYSA-J CCCCCCCCOc1c2cc(C[n+]3ccn(C)c3)cc1Cc1cc(C[n+]3ccn(C)c3)cc(c1OCCCCCCCC)Cc1cc(C[n+]3ccn(C)c3)cc(c1OCCCCCCCC)Cc1cc(C[n+]3ccn(C)c3)cc(c1OCCCCCCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 3.0 gram-negative +VDRLDKAKOORHBZ-UHFFFAOYSA-J CCCOc1c2cc(C[N+](C)(C)CCN)cc1Cc1cc(C[N+](C)(C)CCN)cc(c1OCCC)Cc1cc(C[N+](C)(C)CCN)cc(c1OCCC)Cc1cc(C[N+](C)(C)CCN)cc(c1OCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 3.0 gram-negative +DCMPNZFWRUYLQZ-UHFFFAOYSA-J CCCOc1c2cc(C[n+]3ccn(C)c3)cc1Cc1cc(C[n+]3ccn(C)c3)cc(c1OCCC)Cc1cc(C[n+]3ccn(C)c3)cc(c1OCCC)Cc1cc(C[n+]3ccn(C)c3)cc(c1OCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 4.0 gram-negative +JZYXQCPGRPZYCN-UHFFFAOYSA-N CC(C)(C)c1cc2c(OCC(=O)NCCC[N+](C)(C)C)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)C)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)C)Sc1cc(C(C)(C)C)cc(c1OCC(=O)NCCC[N+](C)(C)C)S2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.0 5.0 gram-positive +MZNXCQWXVAGCJY-GZUDJTKDSA-N COC(=O)C1=C(C)O[C@](C)(/C=C/CC[C@H](C)O)C1=O chembl_34 6.0 5.0 5.0 [] ['Cyclic polyketides'] ['Polyketides'] gram-positive +MZNXCQWXVAGCJY-HJOOIJHASA-N COC(=O)C1=C(C)O[C@](C)(/C=C/CC[C@@H](C)O)C1=O chembl_34 6.0 5.0 5.0 [] ['Cyclic polyketides'] ['Polyketides'] gram-positive +OLFTVRVPEUFOCA-ZMYVDAHDSA-N CCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/C=C/[C@H](C)O)O1 chembl_34 6.0 6.0 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides'] gram-positive +OLFTVRVPEUFOCA-NKQBZVLWSA-N CCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/C=C/[C@@H](C)O)O1 chembl_34 6.0 6.0 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides'] gram-positive +IBWFNBAINSITIL-XIONYYCNSA-N CCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/CC[C@H](C)O)O1 chembl_34 6.0 6.0 5.0 [] ['Cyclic polyketides'] ['Polyketides'] gram-positive +IBWFNBAINSITIL-HVBJOVIZSA-N CCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/CC[C@@H](C)O)O1 chembl_34 6.0 6.0 5.0 [] ['Cyclic polyketides'] ['Polyketides'] gram-positive +CBMLDOLIBXILGB-KCKIFUKUSA-N COC(=O)C1=C(c2ccsc2C)O[C@](C)(/C=C/CC[C@H](C)O)C1=O chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +CBMLDOLIBXILGB-MHOMLUJESA-N COC(=O)C1=C(c2ccsc2C)O[C@](C)(/C=C/CC[C@@H](C)O)C1=O chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +ZQQAGLDUCINCOJ-FZWXBTSHSA-N COC(=O)C1=C(c2ccsc2C)O[C@](C)(/C=C/C=C/[C@H](C)O)C1=O chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +ZQQAGLDUCINCOJ-WHCIWBQMSA-N COC(=O)C1=C(c2ccsc2C)O[C@](C)(/C=C/C=C/[C@@H](C)O)C1=O chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +LLUVJCXYOGCDRG-KIKMEVCESA-N CC/C=C/C=C/[C@@]1(C)OC(c2cc(C(=O)O)sc2C)=C(C(=O)OC)C1=O chembl_34 6.0 6.0 5.0 [] ['Chromanes'] ['Polyketides'] gram-positive +OUXQSAGFTSTBPC-PUJSCKPQSA-N CC/C=C/C=C/[C@@]1(C)OC(c2ccsc2C)=C(C(=O)OC)C1=O chembl_34 6.0 6.0 5.5 [] [] ['Polyketides'] gram-positive +TYBHXIFFPVFXQW-UHFFFAOYSA-N Cc1ccc(Oc2ccccc2-c2csc(N=C3NCCCN3)n2)c(C)c1 chembl_34, coadd_03_01-02-2020 6.5 [] [] ['Alkaloids'] fungi +WPPCAKDIDDCIJD-UHFFFAOYSA-N Cn1c(-c2ccc(C3=CCN(C(=N)N)C3)cc2)nnc1-c1ccc(C2=CCN(C(=N)N)C2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +PCJHZRXLERBYIV-UHFFFAOYSA-N Cc1cc(C2=CCN(C(=N)N)CC2)ccc1-c1nnc(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)o1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NDFWOSRWBZSYNG-UHFFFAOYSA-N Cc1cc(-c2nnc(-c3ccc(C4=CCN(C(=N)N)CC4)cc3)o2)ccc1C1=CCN(C(=N)N)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VJNHNWDLDOYXAH-UHFFFAOYSA-N N=C(N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(C(=N)N)CC5)cc4)o3)cc2)CC1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +ZVCHPEGRNFWYBX-UHFFFAOYSA-N COCCn1c(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)nnc1-c1ccc(C2=CCN(C(=N)N)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +ZDJSHEQATUQPGS-UHFFFAOYSA-N N=C(N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(C(=N)N)CC5)cc4)n3C3CCCCC3)cc2)CC1 chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +WXTNOUXSCIXUOU-UHFFFAOYSA-N N=C(N)N1CC=C(c2ccc(-c3nnc(-c4ccc(C5=CCN(C(=N)N)CC5)cc4)n3Cc3ccccc3)cc2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WSJOEQFJARPSGU-UHFFFAOYSA-N CC(C)n1c(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)nnc1-c1ccc(C2=CCN(C(=N)N)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +JSPPIZREJQQUML-UHFFFAOYSA-N CCn1c(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)nnc1-c1ccc(C2=CCN(C(=N)N)CC2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +XAXXYLYTERUIBV-UHFFFAOYSA-N Cn1c(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)nnc1-c1ccc(C2=CCN(C(=N)N)CC2)c(C(F)(F)F)c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +BERFLTUPXUCNBD-UHFFFAOYSA-N Cc1cc(C2=CCN(C(=N)N)CC2)ccc1-c1nnc(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)n1C chembl_34 6.5 [] [] ['Alkaloids'] fungi +FLTOQNWMFSCLQV-UHFFFAOYSA-N Cc1cc(-c2nnc(-c3ccc(C4=CCN(C(=N)N)CC4)c(C)c3)n2C)ccc1C1=CCN(C(=N)N)CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RGVPRLNHJRRZNC-UHFFFAOYSA-N Cc1cc(C2=CCN(C(=N)N)CC2)ccc1-c1nnc(-c2ccc(C3=CCN(C(=N)N)CC3)cc2C)n1C chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GEGJYTVTEMDELM-UHFFFAOYSA-N Cn1c(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)nnc1-c1ccc(C2=CCN(C(=N)N)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +NANFEXLBFFDCKA-UHFFFAOYSA-N Cn1c(-c2ccc(C3=CCN(C(=N)N)CC3)cc2)cnc1-c1ccc(C2=CCN(C(=N)N)CC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PJOULKAYJBTTDF-UHFFFAOYSA-N Cn1c(-c2ccc(N3CCN(C(=N)N)CC3)cc2)nnc1-c1ccc(N2CCN(C(=N)N)CC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +AMSWLFHHDPCKBR-UHFFFAOYSA-N Cn1c(-c2ccc(C3CCN(C(=N)N)CC3)cc2)nnc1-c1ccc(C2CCN(C(=N)N)CC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PEOXLTWNTZKWQC-FAOSWSNKSA-N COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC(C)=O)COC2=O chembl_34 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +VIPYJDHOOMSRRL-CATZTCIUSA-N COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)COC2=O chembl_34 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +KBPHWZWKDRMLNM-VZRGJMDUSA-N COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)COC2=O chembl_34 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +RKNMPQSLAZUFIT-ZDZUEPJSSA-N CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12 chembl_34 5.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +GUXDHNIKRQCWIE-ZDZUEPJSSA-N CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(CO)=C\C[C@@H]12 chembl_34 5.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +AJADRAOGQKSOHA-FDYDHVKKSA-N CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H]4/C(=C\C[C@@H]12)CO[C@@]4(O)C[C@@]3(C)O chembl_34 5.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +NIZDONPELZVMTG-HOFKKMOUSA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCN)C(N)=O)cn1c23 chembl_34 4.0 6.5 [] [] ['Alkaloids'] gram-negative +BORYIKNDXQBHOT-ARVREXMNSA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(N)=O)cn1c23 chembl_34 4.0 7.0 [] [] ['Alkaloids'] gram-negative +KNFYUGVTQLTYNK-MTZHBSBLSA-N CCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)CCCCCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(N)=O chembl_34 4.0 5.5 [] [] ['Alkaloids'] gram-negative +UAQAUYGSIQISRG-YPOOPGCJSA-N CCC[C@H](NC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(N)=O chembl_34 4.0 6.5 [] [] ['Alkaloids'] gram-negative +DBBOBPYFNDDEJQ-LRDDRELGSA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@@H](CCN)C(N)=O)cn1c23 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NVRWGTNXMDQGKQ-JVPBZIDWSA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(N)=O)cn1c23 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +VWGUNSABSAJBHA-ZMVGRULKSA-N CCC[C@H](NC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(N)=O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PIDIKWUAAVETMK-FTRWYGJKSA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CN)CCC(=O)O)cn1c23 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WZYBRDLXUNJAMX-RPEPFXESSA-N CC(=O)CC[C@H](NC[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(=O)N[C@@H](CCC(=O)O)C(N)=O chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +UADYAASZDIHDFZ-IYNDAXALSA-N CC(=O)CC[C@H](NC[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(N)=O chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +JSTWWUUESGIDRA-OKCLBPDBSA-N CCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)CCCCCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(=O)N[C@@H](CCN)C(N)=O chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +HCXMODNHSWDGDD-KBPBESRZSA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@H](CN)CCC(=O)O)cn1c23 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NAKQLLODEYWGIT-RNFRBKRXSA-N C[C@H]1N[C@H](CCCCN)C(=O)NNC1=O chembl_34 2.0 1.0 [] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +NAKQLLODEYWGIT-RQJHMYQMSA-N C[C@H]1N[C@@H](CCCCN)C(=O)NNC1=O chembl_34 2.0 2.5 [] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +IDXYLWSVKOVBBS-VKHMYHEASA-N C[C@@H]1NCC(=O)NNC1=O chembl_34 1.0 2.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IDXYLWSVKOVBBS-GSVOUGTGSA-N C[C@H]1NCC(=O)NNC1=O chembl_34 3.0 3.5 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PCDOLDGJAUQLBO-ZXZARUISSA-N C[C@@H]1N[C@H](C)C(=O)NNC1=O chembl_34 2.0 2.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +JHAQMJWHVDTRJM-HTTQJPFNSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]2CCCCN2C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/CCCCCCCCCC(C)C)CNC(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YSOQDOAACNRPGM-ACHIHNKUSA-N CCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCC)cc1 chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BLUGHLCPIBBDNE-HEVIKAOCSA-N CCCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCCC)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XAMRKFZIMCVYIC-ZPGRZCPFSA-N CCCCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCCCC)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DBCZFZMGHQTLFC-ZAQUEYBZSA-N CCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCCCCCC)cc1 chembl_34 5.5 5.5 [] [] ['Alkaloids'] gram-positive +NZKWEAJPBSZBPQ-COCZKOEFSA-N CCCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCCCCCCC)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XKNXDPYADPYHIU-COCZKOEFSA-N NCCCC[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NCc1ccc(-c2ccccc2)cc1 chembl_34 5.5 5.5 ['Polyamines', 'Tripeptides'] ['Ornithine alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FIFXLDRONLIUKL-KYJUHHDHSA-N CCCCCCCNC(=O)[C@H](CCCCN)NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCC)cc1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LCFXRSKBJWQHON-UHFFFAOYSA-N c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GGSONIMAPMHFEF-UHFFFAOYSA-N Cc1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ARYBYBIJBNDKFP-UHFFFAOYSA-N FC(F)(F)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CFAWBGCFLQUGHC-UHFFFAOYSA-N Cc1ccc(Cn2c(-c3cccc(C#N)c3)nc3ccccc32)cc1 chembl_34 5.0 gram-negative +RMEBLEQPVXDIQY-UHFFFAOYSA-N Cc1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KEFCEUHRFRDBGR-UHFFFAOYSA-N Cc1ccc(Cn2c(-c3cccc(N)c3)nc3ccccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SNCHRXQDPOACHD-UHFFFAOYSA-N Nc1cccc(-c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XQBFXLBVBZNDOS-UHFFFAOYSA-N Nc1cccc(-c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JPFSNUBRFGFBAR-UHFFFAOYSA-N Cc1ccc(Cn2c(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HYOKHAPMRLSICH-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +UPYZNDWWZIWSRQ-UHFFFAOYSA-N Cc1cccc(Cn2c(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc32)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +TYFGBQBQESTPQA-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2cccc(F)c2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +QEVZSDJULKDNKB-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +BHWFYFJDRHGMER-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2cccc(Cl)c2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ABABZTJRPOYSHO-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CWMQLWFATTYSMA-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(Br)cc2)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZWPVCTIRLSWVNX-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SPTBIFADJKNUJR-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MRMLZZOYISIYGH-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LSSLYCVESSGJHR-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(C#N)cc2)c1 chembl_34 4.0 gram-negative +LJMNPIHKTMFUKT-UHFFFAOYSA-N CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2CC2CCCCC2)c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RWVYFIRBLLOCPQ-UHFFFAOYSA-N COc1ccc(-n2nnnc2Nc2cccc(F)c2)cc1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GATHTFVVLYGFGZ-UHFFFAOYSA-N COc1ccc(-n2nnnc2Nc2ccc(F)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WSQIIHLPFXKTSG-UHFFFAOYSA-N COc1ccc(-n2nnnc2Nc2ccccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WAJSGHOTUDGALQ-UHFFFAOYSA-N COc1ccc(-n2nnnc2Nc2cccc(Cl)c2)cc1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +AXVRGVLQBQRBEI-UHFFFAOYSA-N COc1ccc(-n2nnnc2Nc2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YZODAFLLXYWZDK-UHFFFAOYSA-N COc1ccc(-n2nnnc2Nc2ccccc2Br)cc1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LQTKPIJSBIBDLM-UHFFFAOYSA-N COc1ccc(-n2nnnc2Nc2cccc(Br)c2)cc1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ATCXHWLLJKSCGW-UHFFFAOYSA-N COc1ccc(-n2nnnc2Nc2ccc(Br)cc2)cc1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] acid-fast +LDSLPVYJBNDGLC-UHFFFAOYSA-N COc1ccc(Nc2nnnn2-c2ccccc2F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OZWXSVGCEZYWRB-UHFFFAOYSA-N COc1ccc(Nc2nnnn2-c2cccc(F)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HBZJZRQJRXKSHM-UHFFFAOYSA-N COc1ccc(Nc2nnnn2-c2ccc(F)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DIDPIKIKFHMBLA-UHFFFAOYSA-N COc1ccc(Nc2nnnn2-c2ccccc2Cl)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LHRRJGBUNPOREN-UHFFFAOYSA-N COc1ccc(Nc2nnnn2-c2cccc(Cl)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UWDGAGJKNKKGSN-UHFFFAOYSA-N COc1ccc(Nc2nnnn2-c2ccc(Cl)cc2)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BTHKLXPMEQMMJB-UHFFFAOYSA-N COc1ccc(Nc2nnnn2-c2ccccc2Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WEHBQQGBKBZJJI-UHFFFAOYSA-N COc1ccc(Nc2nnnn2-c2ccc(Br)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SPAXPYZEAVBYJX-UHFFFAOYSA-N COc1ccc(Nc2nnnn2-c2cccc(Br)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ZGBVTNDQEANYJG-UHFFFAOYSA-N COc1ccc(-n2nnnc2Nc2ccccc2F)cc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZNCUDKCOHDCWRQ-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2ccccc2F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HRKZPYOHDDXZDP-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2cccc(F)c2)cc1 chembl_34 4.0 [] [] [] acid-fast +RUNCTPYJYOCBIB-UHFFFAOYSA-N COc1ccc(NC(S)=Nc2ccc(F)cc2)cc1 chembl_34 4.0 [] [] [] acid-fast +CSOIDJLNZXIKRO-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2ccccc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NRPZGLKEDFMGDF-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +RAVKFUCSLSMXDQ-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WOJLNOXYBRFCHH-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2ccccc2Br)cc1 chembl_34 4.0 [] [] [] acid-fast +HPDKIJAIORLCFG-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2cccc(Br)c2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LNOOFRRAHAPHGU-UHFFFAOYSA-N COc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SDPUPOMCIDZKAL-UHFFFAOYSA-N Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SONCWXSXDAEGQW-UHFFFAOYSA-N O=C(NCCc1ccc(O)c(O)c1)c1ccc(C(F)(F)F)cc1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +YCPQBKUJPIMIHC-UHFFFAOYSA-N Nc1ccccc1C(=O)NCCc1ccc(O)c(O)c1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +PMVTVPOGQHATTR-UHFFFAOYSA-N Nc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +ILNXEKOABBEHAE-UHFFFAOYSA-N O=C(NCCc1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +XRVIWWMFPXBKLJ-UHFFFAOYSA-N O=C(NCCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +NSGAOQWBIFDADD-UHFFFAOYSA-N Nc1cc(N)cc(C(=O)NCCc2ccc(O)c(O)c2)c1 chembl_34 5.0 [] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +XQTRDSSMQJGEGB-UHFFFAOYSA-N O=C(NCCc1ccc(O)c(O)c1)c1ccc(Br)cc1 chembl_34 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +KFHXVNUGAVAMHW-UHFFFAOYSA-N O=C(NCCc1ccc(O)c(O)c1)c1ccccc1O chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +ORGWDGQXPXQPLJ-UHFFFAOYSA-N Oc1ccc(CCCc2ccc(O)c(O)c2)cc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +RBJHONDYUWTYNW-UHFFFAOYSA-N Oc1ccc(CCCCCCCc2ccc(O)c(O)c2)cc1O chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +NGSWBUBGVIMWML-UHFFFAOYSA-N Oc1ccc(CCCCCCc2ccc(O)c(O)c2)cc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DOEBUYDJJCKVOO-UHFFFAOYSA-N Oc1ccc(CCCCCc2ccc(O)c(O)c2)cc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GXODZZIYOIJTBP-UHFFFAOYSA-N Oc1ccc(CCCCc2cc3cccc4ccc5cccc2c5c43)cc1O chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YBAXJHSJEMMSLZ-UHFFFAOYSA-N Oc1ccc(CCCCc2ccc(Br)cc2)cc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XIADWTXTQVGASF-UHFFFAOYSA-N Oc1ccc(CCCCc2ccc(Cl)cc2)cc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GXZGLDISPQDHLN-UHFFFAOYSA-N Oc1ccc(CCCCc2cc(O)c(O)c(O)c2)cc1O chembl_34 5.0 [] [] ['Polyketides'] gram-negative +JMYXNUMGPRHHBC-UHFFFAOYSA-N Oc1ccc(CCCCc2ccc(O)c(O)c2)cc1O chembl_34 5.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KTBIKUVXTNUFLL-UHFFFAOYSA-N Oc1ccc(CCCCc2ccccc2O)cc1O chembl_34 5.0 ['Catechols with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +HCZKYJDFEPMADG-TXEJJXNPSA-N C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 chembl_34 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +RTYQTAODQDHPFG-NBVRZTHBSA-N CC(=O)N1CCN(c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)CC1 chembl_34 5.0 acid-fast +UURBJCAQYYKZAT-OQKWZONESA-N N#C/C(=C\c1ccc(N2CCN(Cc3ccc(F)cc3)CC2)cc1)c1nc2ccccc2[nH]1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +QSHRDKHKKRWUMG-DYTRJAOYSA-N COc1ccc(N2CCN(c3ccc(/C=C(\C#N)c4nc5ccccc5[nH]4)cc3)CC2)cc1 chembl_34 5.0 acid-fast +SVRZQBBRIKQWCL-RELWKKBWSA-N Cc1ccc(N2CCN(c3ccc(/C=C(\C#N)c4nc5ccccc5[nH]4)cc3)CC2)cc1 chembl_34 6.0 acid-fast +HOBCIHNANBMNPW-DYTRJAOYSA-N N#C/C(=C\c1ccc(N2CCN(c3ccccc3)CC2)cc1)c1nc2ccccc2[nH]1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FKYQRARJQDNFDJ-JLHYYAGUSA-N N#C/C(=C\c1ccccc1)n1nnc2ccccc21 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FFPRDUVGBIJYJL-UHFFFAOYSA-N CCOc1cccc(-c2nnc(NC(=O)c3c(O)c4ccccc4n(CC)c3=O)s2)c1 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BEKHQRUXILCTBK-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccccc3F)s2)c(O)c2ccccc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CYXUNBHDULPIOG-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccccc3C)s2)c(O)c2ccccc21 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HFLBNOOUOIIQNC-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccccn3)s2)c(O)c2ccccc21 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IXOUNVQODPEQLV-UHFFFAOYSA-N CCOc1ccccc1-c1nnc(NC(=O)c2c(O)c3ccccc3n(CC)c2=O)s1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DIZWQAPKJQWELJ-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccccc3OC)s2)c(O)c2ccccc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FZRCTAFSVZTJKD-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(C3CC3)s2)c(O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DWYSQSDRBDVFBT-UHFFFAOYSA-N CCCCCCc1nnc(NC(=O)c2c(O)c3ccccc3n(CC)c2=O)s1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OWMLSIYLICDINK-UHFFFAOYSA-N CCCCCc1nnc(NC(=O)c2c(O)c3ccccc3n(CC)c2=O)s1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AXODDZMPDVEGBL-UHFFFAOYSA-N CCCCc1nnc(NC(=O)c2c(O)c3ccccc3n(CC)c2=O)s1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZUIKGMICGHFJCG-UHFFFAOYSA-N CCCc1nnc(NC(=O)c2c(O)c3ccccc3n(CC)c2=O)s1 chembl_34 5.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XPABZWMRXXYISL-UHFFFAOYSA-N CCc1nnc(NC(=O)c2c(O)c3ccccc3n(CC)c2=O)s1 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SDTJEJKTZWOKAJ-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(C)s2)c(O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KGZHTTIABRHSNU-UHFFFAOYSA-N CCCn1c(=O)c(C(=O)Nc2nncs2)c(O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +REDXUGYOMDXUJU-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nncs2)c(O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HFNBQNCWAJXIHT-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccccc3)s2)c(O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LJSBVYYBFFRHCZ-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(C3CCCCC3)s2)c(O)c2ccccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QFHPEAGPWOSHKI-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(C3CCCC3)s2)c(O)c2ccccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YXXZASXGWFPPDA-UHFFFAOYSA-N CCc1nnc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)s1 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NIWKZTJPCQCUNG-UHFFFAOYSA-N Cn1c(=O)c(C(=O)Nc2nncs2)c(O)c2ccccc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LDVQNSGSKROPAP-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c(O)c2ccccc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UNBRNGKQJIRYGP-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(OC(F)F)cc3)s2)c(O)c2ccccc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GQSREVYYZJJMSD-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c(O)c2ccccc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VDLJDXCMBKFCAR-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(O)c2ccccc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RYBSECBEECEDLE-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)c(O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ARZZRTQLJOOUFK-UHFFFAOYSA-N CCOc1ccc(-c2nnc(NC(=O)c3c(O)c4ccccc4n(CC)c3=O)s2)cc1 chembl_34 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XAJOKUIZTLHJON-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c(O)c2ccccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WTAOVTBCMZNUMA-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc(C)cc3)s2)c(O)c2ccccc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JSDXHNRCZRXJST-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c(O)c2ccccc21 chembl_34 4.0 gram-positive +DREHCUYMROCNLY-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3cccc(OC)c3)s2)c(O)c2ccccc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PAWHOEZKYYMWNI-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3cccc(C)c3)s2)c(O)c2ccccc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NZRWZSVLMHHTDA-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3cccc(F)c3)s2)c(O)c2ccccc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GRHWASHECCCIDY-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3nccs3)s2)c(O)c2ccccc21 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JCXLHHMRXNVMGD-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3cscn3)s2)c(O)c2ccccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QBTINVNVBHMILM-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccn(C)n3)s2)c(O)c2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JFFNPZVCGGOSBH-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3cccs3)s2)c(O)c2ccccc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GEDBRAZLQCUGMZ-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3ccncc3)s2)c(O)c2ccccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FVHFOUIPUCCAHD-UHFFFAOYSA-N CCn1c(=O)c(C(=O)Nc2nnc(-c3cccnc3)s2)c(O)c2ccccc21 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DGNUVYUOTFAVDI-PYFSPHLCSA-N Cc1ccc2c(C)c3c(c(O)c2c1OC(=O)c1ccc(Br)cc1)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]1C3 chembl_34 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DOANZFADNCHXIO-GTXMWFPTSA-N CC(=O)Oc1c(C)ccc2c(C)c3c(c(O)c12)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]1C3 chembl_34 5.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HQZCBKNWVBEPAU-LFENUTQHSA-N Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](NS(C)(=O)=O)[C@@H]1C3 chembl_34 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AZURRLCVDLYNBK-FPWDIPAHSA-N C=CC(=O)N[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@@H]12 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CJCIUKXSTRHDMO-GTXMWFPTSA-N CC(=O)N[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@@H]12 chembl_34 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UTUVFGXNZMQVNM-STXODIDRSA-N Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](NC(=O)OCc2ccccc2)[C@@H]1C3 chembl_34 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SKKGFMFRAJPTQT-CVRSDVHNSA-K Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]1C3.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] chembl_34 5.0 6.0 gram-negative +WHSFRFFZPFDPEK-RMEMTTJBSA-K CC(=O)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] chembl_34 5.0 5.5 gram-negative +XVRPZNJYUBULJF-WAPODSJJSA-N Cc1ccc2c(C)c3c(c4c2c1O[Si](C(C)(C)C)(C(C)(C)C)O4)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]1C3 chembl_34 6.0 4.5 [] [] [] gram-positive +NNTBKBSFUUTTEG-SYWSQECDSA-N COc1ccc(-c2cc(C)c(O)c3c(O)c4c(c(C)c23)C[C@H]2[C@@H](N)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C4=O)cc1 chembl_34 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DVLARUWIPRPXAZ-NKJVSQODSA-N Cc1cc(C)c(-c2cc(C)c(O)c3c(O)c4c(c(C)c23)C[C@H]2[C@@H](N)C(O)=C(C(N)=O)C(=O)[C@@]2(O)C4=O)c(C)c1 chembl_34 6.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HRKZASFCSZLITM-QMBBEVIGSA-N Cc1cc(F)c2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]1C3 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SEUKXNUUHOVQPI-STXODIDRSA-N COc1ccc(C(=O)N[C@H]2C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(=O)c4c(c(C)c5ccc(C)c(O)c5c4O)C[C@@H]23)cc1 chembl_34 5.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HQNMZNGVQBFYMO-WAPODSJJSA-N Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N2C(=O)c4ccccc4C2=O)[C@@H]1C3 chembl_34 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GWCRBNIWIVGXKH-SXQIWONXSA-N Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N2C(=O)C=CC2=O)[C@@H]1C3 chembl_34 6.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SXNWZHVPNQADMA-BYODXXBYSA-N CCOC(=O)N[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@@H]12 chembl_34 6.0 4.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NLJBUKWJYKKSOO-QMBBEVIGSA-N CC1=CC(=O)c2c(C)c3c(c(O)c2C1=O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]1C3 chembl_34 4.0 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VRBKYHSSPZALFE-QMBBEVIGSA-N Cc1cc(Br)c2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]1C3 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VFTOSAIOUZWMBA-QMBBEVIGSA-N Cc1cc(Cl)c2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]1C3 chembl_34 5.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +PABWZPMZHMSJTL-FPWDIPAHSA-N Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](NC(=O)CCN)[C@@H]1C3 chembl_34 4.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HCYFXLPAVFIJCG-SYWSQECDSA-N Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](NC(=O)CN2CCN(C)CC2)[C@@H]1C3 chembl_34 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +WCTORQNBKFFANU-CMDGGOBGSA-N C#CCCC1(CCOc2ccc(/C=C/c3cc(OC)c(CC=C(C)C)c(O)c3C(=O)O)c(F)c2)N=N1 chembl_34 5.0 [] [] [] gram-positive +UPXDFKVLKRXUOU-UHFFFAOYSA-N CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12 chembl_34 4.0 4.5 4.0 gram-negative +OSQPBVNNJCXRDC-UHFFFAOYSA-N CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 chembl_34 4.0 4.0 4.0 fungi +XTGXAWSYXCPMJM-UHFFFAOYSA-N CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12 chembl_34 4.0 4.5 4.0 [] [] ['Polyketides'] gram-negative +ZDYUUROYBYXVGF-UHFFFAOYSA-N CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 chembl_34 4.0 4.0 4.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +WYCRVGRANRFPMP-UHFFFAOYSA-N CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12 chembl_34 4.5 4.0 4.0 gram-positive +PRHZFCFIIIGCDW-UHFFFAOYSA-N CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 chembl_34 5.5 5.0 4.5 gram-positive +JZFIRTQGDNZZAU-UHFFFAOYSA-N CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(=O)OCC)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12 chembl_34 4.5 4.0 4.0 [] [] ['Polyketides'] gram-positive +ZDZDQKMAYJUTAV-UHFFFAOYSA-N CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(=O)OCC)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 chembl_34 5.0 5.0 4.5 [] [] ['Polyketides'] gram-positive +VFYWXMGHXQWSSO-UHFFFAOYSA-N CC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12 chembl_34 5.0 5.0 4.5 gram-positive +ZCMPUFCLLICEFL-UHFFFAOYSA-N CC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 chembl_34 4.0 4.0 4.0 fungi +CBFJZWHGGVUSQM-UHFFFAOYSA-N CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12 chembl_34 5.0 5.0 4.5 [] [] ['Polyketides'] gram-positive +XGLRISOERUTKJH-UHFFFAOYSA-N CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 chembl_34 4.5 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OMFINKIAVBNUJS-UHFFFAOYSA-N CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12 chembl_34 5.5 5.0 4.5 gram-positive +VHCUGOGGIFJQPP-UHFFFAOYSA-N CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 chembl_34 5.5 5.5 4.5 gram-positive +MOVYBQGYNJVBLO-UHFFFAOYSA-N CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(C)=O)C12C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc12 chembl_34 5.0 5.0 4.5 [] [] ['Polyketides'] gram-positive +MYAXQKXMIGPGJE-UHFFFAOYSA-N CCOC(=O)C1=C(N)OC(c2ccccc2)=C(C(C)=O)C12C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc12 chembl_34 4.5 4.5 4.0 [] [] ['Polyketides'] gram-positive +VJGWYJOZJWNUBX-UHFFFAOYSA-N N#CC(C#N)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21 chembl_34 5.0 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZGNBUMJPYPGBTK-UHFFFAOYSA-N N#CC(C#N)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc21 chembl_34 4.0 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QMLDNXIUSYDMLT-SQFISAMPSA-N CCOC(=O)/C(C#N)=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21 chembl_34 5.5 5.0 4.5 gram-positive +SBLYBQLOPBRVSF-PEZBUJJGSA-N CCOC(=O)/C(C#N)=C1\C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc21 chembl_34 4.0 4.0 4.0 fungi +JWGMVTYPESUMGB-UFFVCSGVSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FLFCUVGDULYCGE-UFFVCSGVSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LYLSVAOLSOLODQ-UFFVCSGVSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YJXTWRUEMAZCPK-LSHDLFTRSA-N COc1cc(/C=N/NC(=O)c2cccc(Cl)c2)ccc1OC(=O)CC1SC(=O)NC1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QCCWWPPPMQMIJJ-LSFURLLWSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 [] [] [] acid-fast +XCRXKCKPNAKLGS-NUGSKGIGSA-N COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(=O)CC1SC(=O)NC1=O chembl_34 4.0 [] [] [] acid-fast +LGAVWDLBHMAVKW-AWQFTUOYSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2cccnc2)cc1 chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RFSSXBKJWPRFOG-KEBDBYFISA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XUURWKZJVGIWCZ-UFFVCSGVSA-N COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)CC1SC(=O)NC1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UWKMHOJWUPTXSX-SSDVNMTOSA-N CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)CC1SC(=O)NC1=O chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SNLUGKRVTCGIHP-ODCIPOBUSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2cccnc2)cc1Cl chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IEGIKQVRSADZOW-ZVBGSRNCSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PPVZIFFHAOJHAG-ODCIPOBUSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2cccnc2)cc1Br chembl_34 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JGRRVLVZXZNDKV-ZVBGSRNCSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1Br chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XPMZBDRRSHXTCL-UFFVCSGVSA-N O=C(CC1SC(=O)NC1=O)Oc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QGTMLBBEZOCSGR-LSFURLLWSA-N O=C(CC1SC(=O)NC1=O)Oc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)c1 chembl_34 4.0 [] [] [] acid-fast +NJPBZPJBMKQKSV-HOOXIVPBSA-N O=C(/C=C1/SC(=O)NC1=O)Oc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XZRIPMWHLFPKDS-ZBQZEMJLSA-N COc1cc(/C=N/NC(=O)c2cccc(Cl)c2)ccc1OC(=O)/C=C1/SC(=O)NC1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QCIOGWVCZFZJFV-SOCVPIHSSA-N O=C(/C=C1/SC(=O)NC1=O)Oc1cccc(/C=N\NC(=O)c2ccncc2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VKYDZHAXTYEDRO-HOOXIVPBSA-N O=C(/C=C1/SC(=O)NC1=O)Oc1ccccc1/C=N/NC(=O)c1cccc(Cl)c1 chembl_34 4.0 [] [] [] acid-fast +QBHXBFOPWGIEQT-GYGISDOKSA-N O=C(/C=C1/SC(=O)NC1=O)Oc1ccccc1/C=N/NC(=O)c1ccccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ABZFIVLQMYCGQH-ZKPMZLANSA-N O=C(/C=C1/SC(=O)NC1=O)Oc1ccccc1/C=N/NC(=O)c1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MQMGDEJFFFZBJT-GYGISDOKSA-N O=C(/C=C1/SC(=O)NC1=O)Oc1ccccc1/C=N/NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XBXUFUSIXUASEE-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NCCN(C)C)o1 chembl_34 4.5 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WGLFIVVPESNTEX-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NCCN)o1 chembl_34 5.0 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +CHYXRYCYMPOKKR-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NCC2CCCCN2)o1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +PLEGQDRBHOLQBC-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NC2CCNC2)o1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +QQJTWYXHXZQIOH-IAGOWNOFSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N[C@@H]2CCCC[C@H]2N)o1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +FINGLTGXCHJCSM-QAQDUYKDSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N[C@H]2CC[C@H](N)CC2)o1 chembl_34 4.5 4.0 5.0 [] [] [] fungi +HKGJMMAGUZKOQH-HNNXBMFYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N2CCC[C@H]2C(N)=O)o1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CRLIWSQATRSHTQ-AWEZNQCLSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NC[C@H](O)CO)o1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FBKPGWXUCDWUTK-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NCCO)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YOMGSAFNTGIJJA-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NCC(=N)N)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SSUPWTZRYIMPLO-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NCCCN)o1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +MZHRGNQVOLLELC-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NCCCO)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CRLIWSQATRSHTQ-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NCC(O)CO)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CRLIWSQATRSHTQ-CQSZACIVSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NC[C@@H](O)CO)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QQJTWYXHXZQIOH-DLBZAZTESA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N[C@@H]2CCCC[C@@H]2N)o1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] fungi +ZNRWVVUDIACJLC-INIZCTEOSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N2CCC[C@H]2CO)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZNRWVVUDIACJLC-MRXNPFEDSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N2CCC[C@@H]2CO)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JKUFEWADQMFYTR-KRWDZBQOSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N2CC[C@H](N(C)C)C2)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HKGJMMAGUZKOQH-OAHLLOKOSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N2CCC[C@@H]2C(N)=O)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LHEZYOOASFYHMO-UHFFFAOYSA-N CCCNC(=O)CN(NC(=O)OCc1ccccc1)C(=O)CN.Cl chembl_34 3.0 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +QBGMUWQJJDAGQU-UHFFFAOYSA-N CCCCCCCCNC(=O)CN(NC(=O)OCc1ccccc1)C(=O)CN.Cl chembl_34 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MLIPNQVJZWYOFW-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)CN(NC(=O)OCc1ccccc1)C(=O)CN.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JCSVXFOHAWCRIZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCNC(=O)CN(NC(=O)OCc1ccccc1)C(=O)CN.Cl chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +UJMHOGAKMYDCIV-UHFFFAOYSA-N CCCNC(=O)CN(NC(C)=O)C(=O)CN.O=C(O)C(F)(F)F chembl_34 3.0 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IWAKIGOSGUVUSB-UHFFFAOYSA-N CCCCCCCCNC(=O)CN(NC(C)=O)C(=O)CN.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NTESXVSJWHQHMM-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)CN(NC(C)=O)C(=O)CN.Cl chembl_34 4.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +GUUBYSDPECLCCG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCNC(=O)CN(NC(C)=O)C(=O)CN.Cl chembl_34 4.0 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +WJMZDVCSJYTJCA-UHFFFAOYSA-N CCCCCCCC(=O)NN(CC(=O)NCCC)C(=O)CN.Cl chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +DDIDQYYKZGLBCN-UHFFFAOYSA-N CCCCCCCCNC(=O)CN(NC(=O)CCCCCCC)C(=O)CN.Cl chembl_34 5.0 4.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +SNDGAHZDKABECI-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)CN(NC(=O)CCCCCCC)C(=O)CN.Cl chembl_34 4.0 3.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +JEJMPSFFVYHZGA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NN(CC(=O)NCCC)C(=O)CN.Cl chembl_34 4.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-positive +FHCBJUQJWBEJOG-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NN(CC(=O)NCCCCCCCC)C(=O)CN.Cl chembl_34 5.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +BFNPKSUUYODYJT-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)CN(NC(=O)CCCCCCCCCCC)C(=O)CN.Cl chembl_34 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +UWJKRXQICSSURX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCNC(=O)CN(NC(=O)CCCCCCCCCCC)C(=O)CN.Cl chembl_34 3.0 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +DNWCTONDVSIWEL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NN(CC(=O)NCCC)C(=O)CN.Cl chembl_34 4.0 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +SKVFAULVEJIVAF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NN(CC(=O)NCCCCCCCC)C(=O)CN.Cl chembl_34 4.0 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +XHCGHFIHQGJJFK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NN(CC(=O)NCCCCCCCCCCCC)C(=O)CN.Cl chembl_34 4.0 3.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +ZJVQXRTXWVVBEF-UHFFFAOYSA-N CCCCCCCCNC(=O)CN(NC(=O)c1ccccc1)C(=O)CN.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XPEKKVWWGIEUQG-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)CN(NC(=O)c1ccccc1)C(=O)CN.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CYJGGBCCHDTAKP-UHFFFAOYSA-N CCCCCCCCNC(=O)CN(NC(=O)C(C)(C)C)C(=O)CN.Cl chembl_34 4.0 3.5 [] [] ['Alkaloids'] gram-positive +PXHAVGJJRJCGQW-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)CN(NC(=O)C(C)(C)C)C(=O)CN.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XGKGYKFHACJAAT-UHFFFAOYSA-N CCCCCCCCNC(=O)CN(C(=O)CN)N(C)C(=O)c1cccc2ccccc12.Cl chembl_34 4.0 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FDUPAQMURMIPEA-UHFFFAOYSA-N CCCCCCCCNC(=O)CN(C(=O)CN)N(C)C(=O)OCc1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BGBHUCIYQGZNDA-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)CN(C(=O)CN)N(C)C(=O)OCc1ccccc1 chembl_34 5.0 3.5 [] [] ['Alkaloids'] gram-positive +FOVREHWGBVPZBS-UHFFFAOYSA-N CCCCCCCCNC(=O)CN(C(=O)CN)N(C)C(C)=O chembl_34 3.0 3.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +UGKPAFQEKGMGLG-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)CN(C(=O)CN)N(C)C(C)=O chembl_34 4.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-positive +ZFWOPQCJDJAMHI-UHFFFAOYSA-N CCCCCCCCNC(=O)CN(C(=O)CN)N(C)C(=O)C(C)(C)C chembl_34 3.0 3.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +AKTGDNQWFPFLAN-UHFFFAOYSA-N CCCCCCCCCCCCNC(=O)CN(C(=O)CN)N(C)C(=O)C(C)(C)C chembl_34 5.0 3.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +WKSGHNQPQJEFBO-ADLMAVQZSA-N C[C@@H](n1ncc2cc(Br)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +KDCHZKMBECQIHU-OYLFLEFRSA-N C[C@@H](n1ncc2cc(-c3ccc([N+](=O)[O-])cc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +FWYOKKAYRLBVCE-ADLMAVQZSA-N C[C@@H](n1ncc2cc(Cl)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +QKNHRPGMXMSXLQ-VOIUYBSRSA-N C[C@@H](n1ncc2cc(-c3ccccc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PZQSLNDWQJEZFK-KZULUSFZSA-N C[C@@H](n1ncc2cccn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +SQVRHWIZZFOWBI-PUAOIOHZSA-N COc1ccc(-c2cc3cnn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)n3c2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +QYAGZXUERSYEOH-PUAOIOHZSA-N C[C@@H](n1ncc2cc(-c3ccc(C#N)cc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +POTAVLZAGQUCTR-OMADYJCLSA-N Cc1cn([C@H]2C[C@H](NC(=O)CC34CC5CC(CC(C5)C3)C4)[C@@H](CNC(=O)CC34CC5CC(CC(C5)C3)C4)O2)c(=O)nc1N(CCCNC(=N)N)CCCNC(=N)N chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +YSQNHQSDMZIGHZ-DGOREAEQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCC#Cc2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 gram-positive +MPQONADMDXYQNT-SUZFXASJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 gram-positive +JWPLQKFOVCPKQP-CPEKAWPJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNC/C=C/c2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FVIKBMRXBGQLQZ-GTVMXAPYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCC/C=C/c2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZLSUFOMXGIUEBH-DGOREAEQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCCc2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DTUMNKRIIVGFBB-SUZFXASJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCCCc2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FUZFXUSJHHVDKD-DFFJLFMWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BLIZWHHBCHRGQU-RPHKQJLFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QOVHMNHBERUTNJ-YXNPKDJJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCCNCCCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ODZGGAFONWIASE-OKWLRHNZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +CSUXWPSLCLSXMX-OKWLRHNZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(N)=O)cn4C3CC3)CC2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KFZYYEACIBJLLW-HULVZAKVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCN2CCN(c3c(F)cc4c(=O)c(C(N)=O)cn(C5CC5)c4c3OC)CC2C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FDBVOZRLKPRCAM-GMAZILKVSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(N)=O)cn4CC)CC2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OGHVRLKUFDJWJV-IRSJYTEJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCN2CCN(c3nc4c(cc3F)c(=O)c(C(N)=O)cn4CC)CC2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +AGEGRVRAPOQDGF-SUZFXASJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3ncccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 gram-positive +HHTTVTKYVJGDKB-OICOIDRTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3[nH]ccc(=O)c3c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 gram-positive +XDQRCNQWCMWOSU-ZLKANDOTSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2cncc(C(N)=O)c2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 gram-positive +BZLAJQWMFYPOFF-VRYZCHNQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3C2CC2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.0 4.0 gram-positive +RXXFIGZVIXHDBM-UAMOCLCMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3CC)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 5.0 gram-positive +KJBAEMXSNGPXNG-UDXXADPASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 gram-positive +RAMNJIFBKXETTB-ONZGJYGESA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3c(c2)c(=O)c(C(=O)NC)cn3C2CC2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 4.5 4.0 gram-positive +ARBDJDYVWCBLPJ-VRYZCHNQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.0 4.0 gram-positive +IIUCMCPNMKJQLJ-IMGXZVOMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MNMYOMUWHLDWAX-IMGXZVOMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCN2CCN(c3cc4c(cc3F)c(=O)c(C(N)=O)cn4C3CC3)CC2)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LHTALRFWUUFERD-QGGAAESFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3C2CC2)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.5 4.0 gram-positive +VJUHJEPQVIJRPS-QGGAAESFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 gram-positive +JFAUOQSWKOSLHN-QGGAAESFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3C2CC2)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 gram-positive +OTZLNVYNUOFRHZ-QGGAAESFSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)CCNCCC#Cc2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 gram-positive +YBYFNHJQLQCWBU-CRNMKVJNSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.O=S(=O)(O)O chembl_34 4.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RRSTVSUXCLOXAR-UHFFFAOYSA-N O=c1nc(N2CCC3(CC2)CN(C(c2ccc(F)cc2)c2ccc(F)cc2)C3)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +LMBFAGIMSUYTBN-MPZNNTNKSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SCJBHHHNVGBNKI-BEWHEZFMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MCVRCINEEFKEQH-BNXGKEFBSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CWTNMQASWXORJR-MDWYZTRUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SNJALJQHKLNJEC-MDWYZTRUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UAAPUQCXDXHBEP-ANPFXSMASA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PJUKOHAPDZJZII-JGYOQFOGSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BZGPWSUUOHSMEM-JGYOQFOGSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WOWNPWRGRCJIDI-CIAIFGEDSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WOWNPWRGRCJIDI-HEIJRGDXSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OHOICGKBRPIEAL-UVACGGIASA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GYQITXYSHJZWAH-CGNUVOPMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)NC(CN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GUSMRXAJBVJYCB-NHGCPMPVSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RZRXTUAGYWCCDR-VYTUBBQTSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GXHBDBTVFPUSMB-VYTUBBQTSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JLMCJAKUGUIXPN-NHGCPMPVSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LOZCXPYYQXPRJQ-ANWJCMAGSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BWIFAJIMSMIFRN-CGQABHLZSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BQGGJPPIBYGQOY-IZKPIPFFSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DPVWXDGURLUPNX-IZKPIPFFSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +AUWVQYUMFOSQGS-JKJLIJRGSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ncc[nH]2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VNBBGVSQFHCDRG-VJGSOGRSSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)N(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SCNHHPKNZDBTEF-BEWHEZFMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RXSWBXSVYXHEMV-YZKTUBMOSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RHSHCYWEQGPRPT-DOZHSXNLSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)CC(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H]([C@@H](C)CC)CC(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PIYSMQZDDBWPGO-XAVXYQOWSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H]([C@@H](C)CC)CC(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZKLSTSPBAFMHBZ-XAVXYQOWSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)CC(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QRKFGIJRJITUQV-CLJLBBRISA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)CC(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PGCJGKIBBHHTRS-DRSQZOOVSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HHYAEKJWYQDTEX-MGRMPOLHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N(C)[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MGVUCJQMECQQHQ-MTJRYKSZSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JMFHGGWPOQZYGF-OVESKMRJSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HAYSMPQGTQQBLN-MMLHHZONSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)NC(CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LQZPGLLXYMPBTK-BTNZFWKOSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NIUPMWLRNHYPBV-WTYSHAHOSA-N CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OQIXMYPKYRMXBS-NHGCPMPVSA-N CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XFKRNRXCHMVGFY-CWKRRBLYSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NIUPMWLRNHYPBV-VMEGSYIWSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OQIXMYPKYRMXBS-FNYNJPDKSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SCJBHHHNVGBNKI-DVXVITRUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MICLISMKJYDQOF-CTAGGFQCSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](C[C@H]2CNC(=N)N2)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)CNC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JYLKWHDRFDVTBY-RSLZJVRHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RYFQNIIXZQTBPB-JCLRWTBUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GFUOXNFGNZCLBM-KOPKENMJSA-N CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UNEDDKXXOLGMPI-KOPKENMJSA-N CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JBIFKMTYQZLMDQ-OSBKGONHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UFJLOSOLUNPXQK-BLEDAACLSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)NC(CCCN)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NQVDVMWXGKHEAU-VLSIELBOSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)NC(CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)C(C)C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MHXGEBOJYZOKKJ-CXMAHNQPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)NC(CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HFYGKUOQAYVWDD-GZTVYTSISA-N CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)NC(CCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SCJBHHHNVGBNKI-UMBIQKFVSA-N CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC)[C@H](C)CC)C(=O)N[C@@H](C(=O)N[C@H](CO)C(=O)N[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]([C@H](C)CC)C(=O)O[C@@H]1C)[C@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DDRZXMYAWLNMMP-HGIMKUCESA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)CNC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CCTAKJPIFGQVIJ-OIAKKWLDSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +PCJCYYCIRWZVEQ-BSUQSYIOSA-N CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DXJPYJURQHGEJJ-FXNFTQGJSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C2CCCCC2)C(=O)O[C@H]1C)C1CCCCC1)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SJAZZYFKRCYVJG-BUEJNRPWSA-N CCCCC1NC(=O)C(CCCC(F)(F)F)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KORJFNAHILUBGO-MNNRRNDMSA-N CCCCC1NC(=O)[C@H](CCCN/C(=N\C)NC)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HNWHIXKICUTRLP-WQUXGXEJSA-N CCCCC1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WMPFWVICQQPZIA-LRVGKWJQSA-N C=CCCC1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +TWDGWQBFIAQFPE-CYAFUXRVSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCC(F)(F)F)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FDJVCTFNARJXAM-FPQPRJMHSA-N CCC1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +OCTIEDMWMZLDGQ-CYAFUXRVSA-N CCCC1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HAMIHUPOYOBMPW-LRVGKWJQSA-N CCCCC1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC1=O chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XXPWNRAVIIEUGQ-PRTYBYOCSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N(C)[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CNPRFWYOMRUILG-WQUGNCMNSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCCNS(=O)(=O)c2ccc(-c3c4ccc(=[N+](CC)CC)cc-4oc4cc(N(CC)CC)ccc34)c(S(=O)(=O)[O-])c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 gram-positive +BEKBPAJJCUNFHL-UJRRCNHNSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QCOLGBAERYYIFO-XFIIOMKJSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SAEIYPSEIPKLHW-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nc5cnccn5n4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ACADDZKKSTUZPZ-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nc5ccccn5n4)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SLOJQTVCMHZXBB-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nc5n(n4)CCNC5)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FZJTZQACTLEICG-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nc5n(n4)CCN(C)C5)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AGZLHHNDADIOSU-FQEVSTJZSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4cc5n(n4)CCNC5)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DVIYOTZBYDIFEZ-NRFANRHFSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4cc5n(n4)CCN(C)C5)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBPMPIVSSIEMJV-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nnc5cnccn45)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FTZMFZJGRZHDAB-IBGZPJMESA-N CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nnc5ccccn45)cc3)c(F)c2)C(=O)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CKXOTHDVHYGRIU-GOGWEPKISA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OCC(C)(C)N)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 7.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +KYYFFLPJVAJVSO-WAROXHOWSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4cncnc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.5 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DEMTUUOTIZFYMA-WAROXHOWSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4ccnnc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.5 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +FXKADDVTGTVWSL-RYUGUXIFSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4ncccn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +YJSRGNWDHLFTPI-BGXRSJHQSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4cnccn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.5 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +FRAYXWYVZBFZTF-DDBJCNHVSA-N COc1cc(-c2ncnn2[C@@H]2C[C@@]34COC[C@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)C)ccn1 chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +FNIMETZKWIWVBQ-BPOCZOIWSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4ccncc4F)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 7.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +DESZYYIWVPVGPU-OKTYEIHNSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4cccnc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +VMPILOPWNWRELV-YYSHWOLKSA-N CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 6.5 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +IYRWEKXHCBKUQN-YYSHWOLKSA-N CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2-c2cccnc2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 6.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +FGSAFOMNOGACRT-GEEHVJOSSA-N CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2-c2ccccn2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +MNQIPTHPTGDVAT-MTHBJEIOSA-N COc1ccc(-c2ncnn2[C@@H]2C[C@@]34COC[C@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)C)cc1 chembl_34 5.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +ZOQRDVNAYWWKIX-MTHBJEIOSA-N COc1cccc(-c2ncnn2[C@@H]2C[C@@]34COC[C@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)C)c1 chembl_34 5.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +FUEDVARXXAIXBJ-GJPSIZSESA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4ccc(F)cc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +QBHMOYBQRXSTHS-GJPSIZSESA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4cccc(F)c4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +LCWOAJSBEJWIDC-SVLCVWKPSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4ccccc4F)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +XXAAULVUOJOLMQ-YYSHWOLKSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4ccccc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +DMRZDFQXZQEORK-LYZVECMHSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C4CC4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +KPUKAQYLGAUTSH-BEKRZXPMSA-N CCCc1ncnn1[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +BHDCQMBCAKWQTD-UAGPHNBASA-N CCc1ncnn1[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +PHXQAZBVGAVDIH-SFWNWVNDSA-N Cc1ncnn1[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +JRJJPBHHOKSHNF-SSZHSFIYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4cncn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +HXQFTELKCWLOEB-XMGWYVLISA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@@]4(N)CCOCC4(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +PMHXGAIDJBAWBS-MHYCHHLASA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)c4ccccc4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] [] ['Terpenoids'] fungi +BODYFEUFKHPRCK-ZCZMVWJSSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +YCYBZHLIOFTBKA-BBOBLOLYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@H](N)C(C)(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +XFMCREZRPVUOAJ-HQBUAVADSA-N CCC(N)(CC)CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C chembl_34 6.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +QXGCSVPDKKGJPB-BGXRSJHQSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4ccncn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +AEDVUIUYSBTWKN-BGXRSJHQSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4cccnn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DVKKKBPQCCFNJG-OKTYEIHNSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +FKCILMHNPRGQCC-HQBUAVADSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OCC4(N)CCOCC4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 7.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +VJSPYRRFWQDBHE-ZCZMVWJSSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C4(C)CC4)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +XCEYKQHJQVPLEU-UHFFFAOYSA-N O=C1CSC(c2c(Cl)cccc2Cl)N1c1nc2ccc(OC(F)(F)F)cc2s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UJCDKBYFDGFBIB-UHFFFAOYSA-N O=C1CSC(c2c(F)cccc2F)N1c1nc2ccc(OC(F)(F)F)cc2s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DASVGRMMPBZQCI-UHFFFAOYSA-N O=C1CSC(c2c(F)cccc2Cl)N1c1nc2ccc(OC(F)(F)F)cc2s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PPVQLWBKCLMGTR-UHFFFAOYSA-N O=C1CSC(c2cccc(Cl)c2Cl)N1c1nc2ccc(OC(F)(F)F)cc2s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YOYJNPUSTICTCB-UHFFFAOYSA-N O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nc2ccc(OC(F)(F)F)cc2s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LPVCOHVOFSGDDP-UHFFFAOYSA-N O=C1CSC(c2ccc(F)cc2)N1c1nc2ccc(OC(F)(F)F)cc2s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RUGLGJRNPVTIQS-UHFFFAOYSA-N O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1nc2ccc(OC(F)(F)F)cc2s1 chembl_34 4.0 4.0 gram-positive +AAPGJDKAKFNSHE-UHFFFAOYSA-N O=C1CSC(c2ccc(Cl)cc2)N1c1nc2ccc(OC(F)(F)F)cc2s1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HAQUOISPJIHZSZ-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2c2nc3ccc(OC(F)(F)F)cc3s2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LPNPQIYFQBDCBB-UHFFFAOYSA-N O=C1CSC(c2ccc(O)cc2)N1c1nc2ccc(OC(F)(F)F)cc2s1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +BTSMQCOJRTZCNG-KRWDZBQOSA-N C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)on1 chembl_34 5.5 gram-negative +JLGHXNFFURZDSH-IBGZPJMESA-N COCCN1CCN(c2ccc(C#Cc3cc(Cn4ccnc4[C@H](C)O)no3)cc2)CC1 chembl_34 6.5 gram-negative +LYWGLMYUHVPQCZ-HNNXBMFYSA-N C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CCCCO)cc2)on1 chembl_34 6.0 gram-negative +CHJZJNTYXHHWHJ-AWEZNQCLSA-N C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3(N)CC3)cc2)on1 chembl_34 6.0 gram-negative +QNRXSWDTWKFKDB-NYMDZQDESA-N C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC34CC(N)(C3)C4)cc2)on1 chembl_34 6.5 gram-negative +YUVXDEPNFBLCSQ-QOKNQOGYSA-N C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#C[C@H]3C[C@H](O)C3)cc2)on1 chembl_34 7.0 gram-negative +UFPVPIJAGWSQFL-AEUWHEBWSA-N COCC(O)CN1C[C@@H]2[C@@H](C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1 chembl_34 6.0 gram-negative +TUNKKBYNTIXXNQ-AWEZNQCLSA-N C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3(N)CC3)cc2)no1 chembl_34 5.5 gram-negative +ONCFASXDTJCZOX-NYMDZQDESA-N C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC34CC(N)(C3)C4)cc2)no1 chembl_34 6.0 gram-negative +FEZRPTAIEMZBQB-KOASTNMESA-N COCC(O)CN1C[C@@H]2[C@@H](C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)O)on4)cc3)[C@@H]2C1 chembl_34 6.0 gram-negative +UJRNXDSGQTVYLC-KBXCAEBGSA-N C[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#CC3(N)CC3)cc2)on1 chembl_34 5.5 gram-negative +ATXTWHCFRCUOJD-VRKPQXCHSA-N C[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#CC34CC(N)(C3)C4)cc2)on1 chembl_34 6.0 gram-negative +AVFUTJBHIWKQIO-PFSLXQJOSA-N C[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#C[C@H]3C[C@H](O)C3)cc2)on1 chembl_34 6.5 gram-negative +IZBNRIUSWYYADY-FCRQHZQGSA-N C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#C[C@@H]3[C@H]4CN(C=O)C[C@@H]34)cc2)on1 chembl_34 6.0 gram-negative +WXIQHFYWYRCGCS-GGVSLVLHSA-N C[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#C[C@@H]3[C@H]4CN(C=O)C[C@@H]34)cc2)on1 chembl_34 6.0 gram-negative +UAIKPGUUJLWHLP-AKQLFAIUSA-N C[C@H](O)CN1C[C@@H]2[C@@H](C#Cc3ccc(-c4cc([C@@H](CN)n5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1 chembl_34 5.5 gram-negative +PULUMLQUYYSBOR-KEIZBESESA-N C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#C[C@@H]3[C@H]4CN(CCCC(=O)O)C[C@@H]34)cc2)on1 chembl_34 5.5 gram-negative +HYOKYVZEQGFFBB-RVVPWISLSA-N C[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#C[C@@H]3[C@H]4CN(CCCC(=O)O)C[C@@H]34)cc2)on1 chembl_34 5.0 gram-negative +GZYLPZLTDWKOJX-MHWRWJLKSA-N C/C(=N\Nc1nc(C)cs1)c1cc2ccccc2o1 chembl_34 4.0 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KNCQFEGZYWCGQO-WCUYJECPSA-N COc1ccc(/N=N/C(C=O)=C(/O)c2cc3ccccc3o2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WULNUSVVASRFRX-QQHRXTFHSA-N O=CC(/N=N/c1ccc(Cl)cc1)=C(\O)c1cc2ccccc2o1 chembl_34 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GOPSIXNIPHMWSV-WCUYJECPSA-N Cc1ccc(/N=N/C(C=O)=C(/O)c2cc3ccccc3o2)cc1 chembl_34 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HQWSPYOCSAATIH-WCUYJECPSA-N Cc1ccccc1/N=N/C(C=O)=C(/O)c1cc2ccccc2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VLIHKSGCJCXOBC-WCUYJECPSA-N Cc1cccc(/N=N/C(C=O)=C(/O)c2cc3ccccc3o2)c1 chembl_34 4.5 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DTBLQNCXPOFIEH-LBEIZDTPSA-N O=CC(/N=N/c1ccc([N+](=O)[O-])cc1)=C(\O)c1cc2ccccc2o1 chembl_34 5.0 3.0 4.0 gram-positive +WNCFLRODQKLTCI-FYJGNVAPSA-N COc1ccc(C(=O)CSC(=S)N/N=C(\C)c2cc3ccccc3o2)cc1 chembl_34 3.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LYDIXICMUJTETF-BQYQJAHWSA-N CN(C)/C=C/C(=O)c1cc2ccccc2o1 chembl_34 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +OQAOHXRUMXWDLQ-STEZIYATSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C\C)c2nc(cs2)C(=O)N[C@H]2C[C@@H](O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SC[C@H](NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CKJQIMGAHOUING-VXGDNOKWSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccccc4Br)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OCKVJPWJXVKWTR-XFOPGYKMSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccccc4C)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LJXVKYCOHAVGPI-VXGDNOKWSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccccc4I)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LGEZCGSQNYBAPZ-VXGDNOKWSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccccc4F)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SRNWABOAZMRKKY-VXGDNOKWSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccccc4C(F)(F)F)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CTPMNPNZZFVPFZ-HARAOKHESA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4cccc(Br)c4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FFYZCHCKSDNCSG-LWJLESDNSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4cccc(C)c4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YKXNXNCQBMWNSY-HARAOKHESA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4cccc(I)c4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TWVRORSDDAFWCE-HARAOKHESA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4cccc(F)c4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YPBNEUKFOYXEET-HARAOKHESA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4cccc(C(F)(F)F)c4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MFYDGTSKAHNUPP-HARAOKHESA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccc(Br)cc4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NJPBIBACEKPICE-LWJLESDNSA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccc(C)cc4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RVMFTIKLURJHTI-HARAOKHESA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccc(I)cc4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 7.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KWRXMUBJZIEONX-HARAOKHESA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccc(F)cc4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BPLPNVNYPWSZBV-HARAOKHESA-N C/C=C1\NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NC(CNc4ccc(C(F)(F)F)cc4)C(N)=O)cs3)nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(c4c3C)COC(=O)[C@H](O)C[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2 chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YTMBUIKYQAVTAV-UHFFFAOYSA-N Nc1nccc(-c2c[nH]c3cc(I)ccc23)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JAXRCOJQAXDWCT-UHFFFAOYSA-N Nc1nccc(-c2c[nH]c3ccc(I)cc23)n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CAJUWAMDXKCIJF-UHFFFAOYSA-N Cn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +ROTTWTIZFSWPDS-UHFFFAOYSA-N CNc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IVWDISCTCVQWPI-UHFFFAOYSA-N CN(C)c1nccc(-c2c[nH]c3ccc(Br)cc23)n1 chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YOMQDKSSHJSNJH-UHFFFAOYSA-N CCNc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 chembl_34, spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +UCPUGOCQHNMFBC-UHFFFAOYSA-N Brc1ccc2[nH]cc(-c3ccnc(NCc4ccccc4)n3)c2c1 chembl_34, spark 5.5 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +NYRXIOAGWHQLON-UHFFFAOYSA-N Nc1nc(-c2c[nH]c3cc(Br)ccc23)c[nH]1 chembl_34, spark 5.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +KBUYQPMNHBXXOV-UHFFFAOYSA-N Cc1c(-c2cc(F)c(N)cc2F)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34, spark 6.25 7.0 [] [] ['Alkaloids'] gram-negative +ASUAKCWSYMNZPV-UHFFFAOYSA-N CCn1c(=O)c2ncoc2c2ccc(-c3cc(F)c(N)cc3F)c(C)c21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AKNFLTWPBAEKCP-UHFFFAOYSA-N Nc1cc(F)c(-c2ccc3c4ocnc4c(=O)n(C4CC4)c3c2)cc1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AABNFCVOGXAGFQ-UHFFFAOYSA-N CCn1c(=O)c2ncoc2c2cc(F)c(-c3cc(F)c(N)cc3F)c(C)c21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IVKPWXQWZZYGLK-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3c(C)c(-c4cc(F)c(N)cc4F)ccc3c2o1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +FIILLBVREHEDEC-UHFFFAOYSA-N Nc1cc(F)c(-c2cc3c(cc2F)c2ocnc2c(=O)n3C2CC2)cc1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +TXNDTMKVYAUTGQ-UHFFFAOYSA-N Nc1cc(F)c(-c2nc3c(cc2F)c2ocnc2c(=O)n3C2CC2)cc1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DVXGSHBZGLIROV-QMMMGPOBSA-N C[C@H]1COc2c(-c3cc(F)c(N)cc3F)ccc3c4ocnc4c(=O)n1c23 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YEVSRXGHIJAPEJ-UHFFFAOYSA-N Nc1cc(F)c(-c2ccc3c4ocnc4c(=O)n(C4CC4)c3c2Cl)cc1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +QQJFTKBGZLTFNW-UHFFFAOYSA-N Cc1c(-c2ccc(N)c(F)c2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +NEKWFDJGOJYYGJ-UHFFFAOYSA-N Cc1c(-c2ccc3[nH]ncc3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IALBJLMDUWWMDV-UHFFFAOYSA-N Cc1c(-c2ccc(N)cc2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +ZIBFVPTZAFZWTO-UHFFFAOYSA-N Cc1c(-c2cnc(N)nc2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +FHUOJIOHWFASCK-UHFFFAOYSA-N Cc1c(-c2cc(F)c(CO)cc2F)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MMJOBZOTYBUTLU-UHFFFAOYSA-N Cc1c(-c2ccc(N)cc2F)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +UZOULENVNLEKLH-UHFFFAOYSA-N Cc1c(-c2ccccc2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +XUEQPPVKXOLHBU-UHFFFAOYSA-N Cc1c(-c2cnc(N)cn2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BYJHGZUYMWDIEZ-UHFFFAOYSA-N Cc1c(-c2ccc3nonc3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MOSZBRWPTIVENZ-UHFFFAOYSA-N Cc1c(-c2cc(F)c(C(=O)O)cc2F)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UYTDJTRLSXLPIW-UHFFFAOYSA-N Cc1c(-c2ccc3c(c2)CNC3)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +GEBKBEQEPDMOBE-UHFFFAOYSA-N Cc1c(-c2ccc3[nH]cnc3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SRLGQNFTBJIZTE-UHFFFAOYSA-N Cc1c(-c2ccc(C(C)N)cc2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ATGHBWSNPKEPRY-UHFFFAOYSA-N Cc1c(-c2ccc3[nH]c(N)nc3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MQPFBEMJPWYNGH-UHFFFAOYSA-N Cc1c(-c2ccc(N)c(C#N)c2)ccc2c3ocnc3c(=O)n(C3CC3)c12 chembl_34 7.0 gram-positive +LMBBHHVUJAMCLQ-UHFFFAOYSA-N Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12 chembl_34, spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +WNQBSZMKYWMZEY-UHFFFAOYSA-N Cc1c(-c2cnc3[nH]ncc3c2)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JEPHRUBKXWKGFQ-UHFFFAOYSA-N Cc1c(-c2ccc3[nH]ncc3c2)ccc2c3oc(CN)nc3c(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZQROSRBMFDMCGY-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3cc(N4CCC(N)C4)c(F)cc3c2o1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +CFZRDTSVZRYXFH-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3cc(N4CCC(CN)C4)c(F)cc3c2o1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CFZRDTSVZRYXFH-LLVKDONJSA-N Cc1nc2c(=O)n(C3CC3)c3cc(N4CC[C@H](CN)C4)c(F)cc3c2o1 chembl_34 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YVPICAVBQBDNPA-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3cc(N4CCC(C(C)N)C4)c(F)cc3c2o1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FUSPTUYUUFXNDM-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3cc(N4CCC(N)CC4)c(F)cc3c2o1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DQCYETYRSHFTDW-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3cc(N4CCC(O)C4)c(F)cc3c2o1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +MKINJMLYCYOKCV-GFCCVEGCSA-N Cc1nc2c(=O)n(C3CC3)c3cc(N4CC[C@@H](C(C)(C)N)C4)c(F)cc3c2o1 chembl_34 6.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KZRLOKQCBHNDNO-FTNKSUMCSA-N Cc1nc2c(=O)n3c4c(c(N5CCC(CN)C5)c(F)cc4c2o1)OC[C@@H]3C chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +KZRLOKQCBHNDNO-BFHBGLAWSA-N Cc1nc2c(=O)n3c4c(c(N5CCC(CN)C5)c(F)cc4c2o1)OC[C@H]3C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KJZUVFCBGURMRD-JTQLQIEISA-N Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC[C@@H](CN)C4)c(F)cc3c2o1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NABGWCWBTUZZQD-AOOOYVTPSA-N Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4C[C@@H](C)N[C@@H](C)C4)c(F)cc3c2o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JZEKYWXLLJDBMW-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC5CCCNC5C4)c(F)cc3c2o1 chembl_34 5.5 5.5 [] [] ['Alkaloids'] gram-positive +DTFHVYGLDHQZFM-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CCC(N(C)C)C4)c(F)cc3c2o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XPAZZQXNPNJRJC-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3cc(N4CC5CNCC5C4)c(F)cc3c2o1 chembl_34 5.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VBYVPRLBRNHMPX-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CCNCC4)c(F)cc3c2o1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XMDKYIAQCLEZJY-UHFFFAOYSA-N CNCC1CCN(c2c(F)cc3c4oc(C)nc4c(=O)n(C4CC4)c3c2Cl)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +RPLCCDIWWIRWQB-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CCC(CN(C)C)C4)c(F)cc3c2o1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BSJPPQABKFWTTA-UHFFFAOYSA-N Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CCC(N)CC4)c(F)cc3c2o1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +KJZUVFCBGURMRD-SNVBAGLBSA-N Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC[C@H](CN)C4)c(F)cc3c2o1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +XMDKYIAQCLEZJY-LLVKDONJSA-N CNC[C@H]1CCN(c2c(F)cc3c4oc(C)nc4c(=O)n(C4CC4)c3c2Cl)C1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LOCSNCVSEDLFDP-GXSJLCMTSA-N Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC[C@@H]([C@H](C)N)C4)c(F)cc3c2o1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +RPVPUJLBGBMDDX-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccccc5)nn4)cc3)nc2c1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VQYYVOVRYZPNLK-UHFFFAOYSA-N COc1ccc(-n2cc(COc3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IMMAISLRLOLBIW-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccc(Cl)cc5)nn4)cc3)nc2c1 chembl_34 5.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DEDCSRCVVAAHAC-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc(OCc4cn(Cc5ccccc5)nn4)cc3)nc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XRTDSQAWNXWXHJ-UHFFFAOYSA-N N=C(N)c1ccc2[nH]c(-c3ccc(OCc4cn(Sc5ccccc5)nn4)cc3)nc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JBHONFSXZHBBRQ-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccccc5)nn4)cc3)nc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HFDZWBTZEWOZOR-UHFFFAOYSA-N COc1ccc(-n2cc(COc3ccc(-c4nc5cc(C(=N)NC(C)C)ccc5[nH]4)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GGGVNVPWZDFXHF-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccc(Cl)cc5)nn4)cc3)nc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VCJOKRXWQPPHGS-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(OCc4cn(Cc5ccccc5)nn4)cc3)nc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QINIXQSWEONPFB-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(OCc4cn(Sc5ccccc5)nn4)cc3)nc2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WNJZVQAZEPGOKN-UHFFFAOYSA-N c1ccc(-n2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XCGIOGNCCYPARO-UHFFFAOYSA-N COc1ccc(-n2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FLBCUAOCYJDBRU-UHFFFAOYSA-N Clc1ccc(-n2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VWCHYVQDBAARJM-UHFFFAOYSA-N c1ccc(Cn2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GFXVZGYQXSSKHH-UHFFFAOYSA-N c1ccc(Sn2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NCDNHSVVWYAKDJ-UHFFFAOYSA-N CC1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]nnc23)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +HXQSWDXHCUNTMP-UHFFFAOYSA-N CC1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]nnc23)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +NQFHXQMGANBUFG-UHFFFAOYSA-N NC1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]nnc23)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IEPMFDKOHGKGGN-UHFFFAOYSA-N NCC1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]nnc23)C1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +OVHHHVIWMJKEJF-UHFFFAOYSA-N CC1CCN(c2c(Cl)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]nnc23)CC1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +UAJHKYAZZAQRRL-UHFFFAOYSA-N NC1CCN(c2c(Cl)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]nnc23)C1 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VRUVLXMBXYLIMM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCCCC3)c3nn[nH]c3c2c1=O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +XXSSIALQTWATAE-UZWMFBFFSA-N O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(-n2cc(-c3ccccc3)nn2)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZYQBWFZYJGKGGA-FMFFXOCNSA-N Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VORPFIHDKHMZLD-FMFFXOCNSA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YBLWZBIATBMYED-HNSNBQBZSA-N O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc(-n2cc(-c3ccccc3)nn2)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +JJGNZUCMWBOLPZ-HNSNBQBZSA-N O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1cccc(-n2cc(-c3ccccc3)nn2)c1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +SKJOHMKOEURGCT-HNSNBQBZSA-N O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1cccc(-n2cc(-c3ccccc3)nn2)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UCKYRTJHYYOZMU-BIZUNTBRSA-N O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1cccc(-n2cc(-c3ccccc3)nn2)c1 chembl_34 6.0 6.0 gram-positive +XQRGLYKCCZNEBU-UXHLAJHPSA-N O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1cccc(-n2cc(-c3ccccc3)nn2)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DQNJBHIWEFQPBO-BIZUNTBRSA-N O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccc(O)c1)c1cccc(-n2cc(-c3ccccc3)nn2)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CNVQHNJOBCYPOV-KCSSXMTESA-N O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(O)cc1O)c1cccc(-n2cc(-c3ccccc3)nn2)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YBUGIELGDLRGPO-QXUDOOCXSA-N COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(-n3cc(-c4ccccc4)nn3)c2)cc1OC chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PNKKSXOQXUIJLY-HPNXWYHWSA-N O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccc2ccccc12)c1cccc(-n2cc(-c3ccccc3)nn2)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UPKQKBQWOQWNTQ-UHFFFAOYSA-N O=Cc1cn(-c2ccccc2)nc1-c1ccccc1OCc1cn(Cc2ccccc2)nn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YXWSURCEQKMNID-UHFFFAOYSA-N O=Cc1cn(-c2ccccc2)nc1-c1ccccc1OCc1cn(Cc2cccc(Cl)c2)nn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KZHLJQOACCIILE-UHFFFAOYSA-N O=Cc1cn(-c2ccccc2)nc1-c1ccccc1OCc1cn(Cc2ccc(Br)cc2)nn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XOUJFVBHGGMXPP-UHFFFAOYSA-N Cc1cc(C)cc(Cn2cc(COc3ccccc3-c3nn(-c4ccccc4)cc3C=O)nn2)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FLUPDFKUKXXMJP-UHFFFAOYSA-N COc1ccc(Cn2cc(COc3ccccc3-c3nn(-c4ccccc4)cc3C=O)nn2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OSMUMNGCHUCWIW-UHFFFAOYSA-N O=Cc1cn(-c2ccccc2)nc1-c1ccccc1OCc1cn(Cc2ccc(C(=O)O)cc2)nn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YYFMGMBGIWQCKF-UHFFFAOYSA-N Cc1ccc(OCc2cn(Cc3ccccc3)nn2)c(-c2nn(-c3ccccc3)cc2C=O)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FOJMRPRIFXROAF-UHFFFAOYSA-N Cc1ccc(OCc2cn(Cc3cccc(Cl)c3)nn2)c(-c2nn(-c3ccccc3)cc2C=O)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BKUZOYRBBCRNKD-UHFFFAOYSA-N O=Cc1cn(-c2ccccc2)nc1-c1cc(Cl)ccc1OCc1cn(Cc2ccccc2)nn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BDYMYEFOAUMDIK-UHFFFAOYSA-N O=Cc1cn(-c2ccccc2)nc1-c1cc(Cl)ccc1OCc1cn(Cc2cccc(Cl)c2)nn1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GAKXHPZQSRBYFU-UHFFFAOYSA-N OCCSc1nnc(-c2nnn(-c3ccccc3Cl)c2-c2nnc(SCCO)o2)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +SPAPIQIQEPOQIH-UHFFFAOYSA-N OCCCSc1nnc(-c2nnn(-c3ccccc3Cl)c2-c2nnc(SCCCO)o2)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OSMKSYLUOMZUPZ-UHFFFAOYSA-N OCC(O)CSc1nnc(-c2nnn(-c3ccccc3Cl)c2-c2nnc(SCC(O)CO)o2)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IHGAFYYNJLAPHY-UHFFFAOYSA-N CC(=O)OCCSc1nnc(-c2nnn(-c3ccccc3Cl)c2-c2nnc(SCCOC(C)=O)o2)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NOVXYEVRBJQPOG-UHFFFAOYSA-N CC(=O)OCCCSc1nnc(-c2nnn(-c3ccccc3Cl)c2-c2nnc(SCCCOC(C)=O)o2)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JAIWWRQCFIOHMU-UHFFFAOYSA-N CC(=O)OCC(CSc1nnc(-c2nnn(-c3ccccc3Cl)c2-c2nnc(SCC(COC(C)=O)OC(C)=O)o2)o1)OC(C)=O chembl_34 5.0 5.0 [] [] [] gram-positive +JNRWXVJUHVKKCP-UHFFFAOYSA-N CCOCSc1nnc(-c2nnn(-c3ccccc3Cl)c2-c2nnc(SCOCC)o2)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RDFTZBMYEACOJS-UHFFFAOYSA-N CCOCCSc1nnc(-c2nnn(-c3ccccc3Cl)c2-c2nnc(SCCOCC)o2)o1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ARESFCSXYRELGV-UHFFFAOYSA-N CCCCCCCCn1nnc(-c2n[nH]c(=S)n2-c2ccccc2)c1-c1n[nH]c(=S)n1-c1ccccc1 chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +BPEQOFPTXPBXNH-UHFFFAOYSA-N CCCCCCCCn1nnc(-c2n[nH]c(=S)n2N)c1-c1n[nH]c(=S)n1N chembl_34 6.0 6.0 6.0 [] [] ['Alkaloids'] fungi +NXHWYWDQSLKXGC-UHFFFAOYSA-N Cc1ccc2c(Cn3nnc(N)c3C#N)cc(=O)oc2c1 chembl_34 6.0 6.0 7.0 fungi +YJCQGNCLBHOBLZ-UHFFFAOYSA-N COc1ccc2oc(=O)cc(Cn3nnc(N)c3C#N)c2c1 chembl_34 6.0 6.0 7.0 fungi +SXQVJRUJQXCMIS-UHFFFAOYSA-N N#Cc1c(N)nnn1Cc1cc(=O)oc2c3c(ccc12)OCO3 chembl_34 6.0 6.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QETTURZHVMJGME-UHFFFAOYSA-N N#Cc1c(N)nnn1Cc1cc(=O)oc2ccc3c(c12)OCO3 chembl_34 6.0 6.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QZEVQJNHZTYEDQ-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(Cn3nnc(N)c3C#N)c2c1 chembl_34 5.5 5.5 7.0 fungi +RWSPFMCHXNCEPS-UHFFFAOYSA-N CCOC(=O)c1c(C)nnn1Cc1cc(=O)oc2cc(C)ccc12 chembl_34 6.0 6.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +SYXAVDRWZOAPBW-UHFFFAOYSA-N CCOC(=O)c1c(C)nnn1Cc1cc(=O)oc2ccc(OC)cc12 chembl_34 6.0 6.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DVIJKRHZQPPZTE-UHFFFAOYSA-N CCOC(=O)c1c(C)nnn1Cc1cc(=O)oc2c3c(ccc12)OCO3 chembl_34 6.0 6.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NOWOZWUHQKWVII-UHFFFAOYSA-N CCOC(=O)c1c(C)nnn1Cc1cc(=O)oc2ccc3c(c12)OCO3 chembl_34 6.0 6.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BGIGXEUHEFJKLR-UHFFFAOYSA-N CCOC(=O)c1c(C)nnn1Cc1cc(=O)oc2ccc(C)cc12 chembl_34 6.0 5.5 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WCHHZCCMOSBCJI-UHFFFAOYSA-N Cc1ccc2c(Cn3nnc(C)c3C(=O)O)cc(=O)oc2c1 chembl_34 6.0 6.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +KHZSMEHODYMWBC-UHFFFAOYSA-N COc1ccc2oc(=O)cc(Cn3nnc(C)c3C(=O)O)c2c1 chembl_34 6.0 6.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +MNADGGDDQXSVJC-UHFFFAOYSA-N Cc1nnn(Cc2cc(=O)oc3c4c(ccc23)OCO4)c1C(=O)O chembl_34 6.0 6.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WNRDNOCYGPEEJF-UHFFFAOYSA-N Cc1nnn(Cc2cc(=O)oc3ccc4c(c23)OCO4)c1C(=O)O chembl_34 6.0 6.0 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +JULHAOJWVQBYHW-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(Cn3nnc(C)c3C(=O)O)c2c1 chembl_34 6.0 5.5 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +NJQIPZUJOXCTJG-UHFFFAOYSA-N Cc1cc(OCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)cc2oc(=O)ccc12 chembl_34 6.0 6.0 6.0 fungi +SEYZQMQWRJDDLE-UHFFFAOYSA-N Cc1cc(OCc2cn(Cc3cccc([N+](=O)[O-])c3)nn2)cc2oc(=O)ccc12 chembl_34 6.0 6.0 6.0 fungi +GGIUQGFRQQNJSD-UHFFFAOYSA-N Cc1cc(OCc2cn(Cc3ccc(Cl)cc3)nn2)cc2oc(=O)ccc12 chembl_34 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QXGKQFWKXDFUKA-UHFFFAOYSA-N Cc1cc(OCc2cn(Cc3cccc(Cl)c3)nn2)cc2oc(=O)ccc12 chembl_34 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +IAOXFSQAKKFGMI-UHFFFAOYSA-N Cc1cc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc2oc(=O)ccc12 chembl_34 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +LFGKLAASUZNARS-UHFFFAOYSA-N Cc1cc(OCc2cn(Cc3ccccc3)nn2)cc2oc(=O)ccc12 chembl_34 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +HCFYNFSVVRMSQT-UHFFFAOYSA-N O=c1cc(OCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)c2ccccc2o1 chembl_34 6.0 6.0 6.0 fungi +DKKYBMBQMQXVSW-UHFFFAOYSA-N O=c1cc(OCc2cn(Cc3cccc([N+](=O)[O-])c3)nn2)c2ccccc2o1 chembl_34 6.0 6.0 6.0 fungi +PLFJXCTUJKYDNL-UHFFFAOYSA-N O=c1cc(OCc2cn(Cc3ccc(Cl)cc3)nn2)c2ccccc2o1 chembl_34 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +FLOHULGMHDAXFH-UHFFFAOYSA-N O=c1cc(OCc2cn(Cc3cccc(Cl)c3)nn2)c2ccccc2o1 chembl_34 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +PPGKINBXISCZHL-UHFFFAOYSA-N O=c1cc(OCc2cn(Cc3ccc(Br)cc3)nn2)c2ccccc2o1 chembl_34 6.0 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +VNLBYOGRFVQKGV-CZDZYFQXSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccccc3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TYNPJXRXNOPTQS-SELOSBQPSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 5.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BHRNEBJXGFVZID-SELOSBQPSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3cccc(C(F)(F)F)c3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OTSOQICDTYQXMR-WIAIOSBCSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccccc3C(F)(F)F)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SXYGRMKIAUWIFM-NWXGFRKXSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KORZIHKIGNKFKO-YXLDAQIPSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccc(F)cc3F)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KNLQYTKODAWCLT-NWXGFRKXSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3cc(F)cc(F)c3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QRUVOHMLDJRQDC-KKNWQBBXSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccc(F)c(F)c3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TYVAMRQBVZWMIJ-MHOJOMCCSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccc(OC(F)(F)F)c(F)c3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GRABKYLMRRRNPX-XVXNYMSNSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccc(-c4ccccc4)cc3)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BCJCWEOPOOHLGU-ZFARGGLHSA-N COc1ccc2ccc(-c3cn(C(C)(C)C(=O)N4CC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N5CCC[C@@H]5C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc5ccccc5)C(C)C)C(C)C)C4)nn3)cc2c1 chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MBMLQENHOUHLBE-PJSXAGIXSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3cc4ccccc4c4ccccc34)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BTRSOPJIRQAUQX-AGVKFZSMSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)n2cc(-c3ccc4ccc5cccc6ccc3c4c56)nn2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SWLFVUAPASOBIN-KHSMMZKGSA-N CC(=O)C(C)(C)C(=O)N1CC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc2ccccc2)C(C)C)C(C)C)C1 chembl_34 6.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJMIZRXLNZLHBD-JZNFGWIMSA-N CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]1CCN(C(=O)C(C)(C)C(=O)c2ccc(C(F)(F)F)cc2)C1)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 5.5 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JDNRSYQZMGTZJD-VPUKRXIYSA-N Cc1c(C(=O)N/N=C/c2ccccc2)nnn1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KANPDYWACVXDDX-KNBZMSCYSA-N COc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KPPFCFWIZIHALA-KNBZMSCYSA-N COc1cccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XIFBPXFHSDNNCQ-QFDQHJFZSA-N COc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)cc1OC chembl_34 5.0 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +WUNRKZYREWQDBQ-VYVUJPJFSA-N Cc1c(C(=O)N/N=C/c2ccccc2O)nnn1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +USYIDYSTWFQUHO-VYVUJPJFSA-N Cc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OMSNBROIWZSCQA-MPRHAZATSA-N COc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c(OC)c1OC chembl_34 5.0 5.0 5.0 ['Isoquinoline alkaloids', 'Pyridine alkaloids'] ['Tyrosine alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MSPNYMMLWLKCNC-WXMAUWIXSA-N COc1cccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c1O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +LBPPCIRUAKPSQQ-VYVUJPJFSA-N Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nnn1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34 5.0 5.0 5.0 fungi +XXSMZOCMWXYSFK-VNTWQREPSA-N COc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])c1OC chembl_34 5.0 5.0 5.0 fungi +YVZGURBYKOHWSP-PTEHHBOZSA-N Cc1c(C(=O)N/N=C/c2ccc(-c3ccccc3)cc2)nnn1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FIULESWOWYMJCQ-RPUDKEGQSA-N COc1ccc2cc(/C=N/NC(=O)c3nnn(-c4cc(C(F)(F)F)nc5c(C(F)(F)F)cccc45)c3C)ccc2c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NIZLNIIONOGPCV-VYVUJPJFSA-N Cc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KTZWCRJGXORZNT-HIUVJMHLSA-N Cc1ccsc1/C=N/NC(=O)c1nnn(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1C chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FMSNYVFMCLRTRO-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1cc3ccc(OCc4cn(-c5ccnc6cc(Cl)ccc56)nn4)cc3cc1C2c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RBCJSIOVZSXABX-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1cc3ccc(OCc4cn(-c5ccnc6cc(Cl)ccc56)nn4)cc3cc1C2c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YAPOHGZSLBONJK-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1cc3ccc(OCc4cn(-c5ccnc6cc(Cl)ccc56)nn4)cc3cc1C2c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 gram-positive +OGTRBEVUPYEMPO-UHFFFAOYSA-N COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3cc4ccc(OCc5cn(-c6ccnc7cc(Cl)ccc67)nn5)cc4cc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KZMAYFLZMJKKGP-UHFFFAOYSA-N COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3cc4ccc(OCc5cn(-c6ccnc7cc(Cl)ccc67)nn5)cc4cc32)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BVJHFKMPESDYAS-UHFFFAOYSA-N Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3cc4ccc(OCc5cn(-c6ccnc7cc(Cl)ccc67)nn5)cc4cc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GUNSZLOGNPGISY-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1cc3ccc(OCc4cn(-c5ccnc6cc(Cl)ccc56)nn4)cc3cc1C2c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WLXRLVJFBZXMHZ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1cc3ccc(OCc4cn(-c5ccnc6cc(Cl)ccc56)nn4)cc3cc1C2c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FUUQOQFEKLVIOX-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Oc1cc3ccc(OCc4cn(-c5ccnc6cc(Cl)ccc56)nn4)cc3cc1C2c1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IFNTUARGZYMYRN-UHFFFAOYSA-N Cc1ccc(C2C3=C(CCCC3=O)Oc3cc4ccc(OCc5cn(-c6ccnc7cc(Cl)ccc67)nn5)cc4cc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DTCXUGSIJKBGDE-UHFFFAOYSA-N O=C1CCCC2=C1C(c1cccc3ccccc13)c1cc3cc(OCc4cn(-c5ccnc6cc(Cl)ccc56)nn4)ccc3cc1O2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MXGJNGPLZWVEPA-UHFFFAOYSA-N O=C1CCCC2=C1C(c1ccc(Br)cc1)c1cc3cc(OCc4cn(-c5ccnc6cc(Cl)ccc56)nn4)ccc3cc1O2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PDNQKYBUPSUIJV-UHFFFAOYSA-N CC(C)c1ccc(C2C3=C(CCCC3=O)Oc3cc4ccc(OCc5cn(-c6ccnc7cc(Cl)ccc67)nn5)cc4cc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YRGWXSWAXCAKJQ-UHFFFAOYSA-N O=C1CCCC2=C1C(c1ccccc1)c1cc3cc(OCc4cn(-c5ccnc6cc(Cl)ccc56)nn4)ccc3cc1O2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SJIQGXZQUGVMEJ-UHFFFAOYSA-N COc1ccc(-n2cc(Cn3cc(C(=O)N4CCCCC4)c(=O)c4cc(F)c(N5CCCCC5)cc43)nn2)cc1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VQRUCHWGZMANIM-UHFFFAOYSA-N O=C(c1cn(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c2cc(N3CCOCC3)c(F)cc2c1=O)N1CCOCC1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CQZDWJVLXWACON-FUNYQGTFSA-N CC1(C)O[C@H]2O[C@@H](C3SC(Cc4nc5ccccc5[nH]4)C(=O)N3c3ccc(Cl)cc3)[C@@H](OCc3cn(-c4ccc(Cl)cc4)nn3)[C@H]2O1 chembl_34 6.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JTESXJXJUBKLSZ-LQNQUEJISA-N O=C(/C=C1\C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccccc21)c1cc(Cl)cc(Cl)c1OCc1cn(Cc2ccccc2)nn1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OWEDKPKOIICUNR-UHBFCERESA-N O=C(/C=C1\C(=O)N(Cc2cn(Cc3ccccc3)nn2)c2ccc(Br)cc21)c1cc(Cl)cc(Cl)c1OCc1cn(Cc2ccccc2)nn1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CSLYPYRCEAICHZ-WVABGQRESA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CCCc4cn(C56CC7CC(CC(C7)C5)C6)nn4)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)O[C@@H]1CC(=O)O[C@H](C)CC/C=C/C=C/[C@H](O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1)[C@H](C)C2 chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OABRJMQJPGFCBN-WZWKRKKZSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CCCc4cn(CSc5ccccc5)nn4)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)O[C@@H]1CC(=O)O[C@H](C)CC/C=C/C=C/[C@H](O[C@H]1CC[C@H](N(C)C)[C@@H](C)O1)[C@H](C)C2 chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MLNOYAAWUBVMKP-KJOBYZJESA-N CCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1cc(O)c2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O chembl_34 4.5 4.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KCTBSRBKIBCCMN-JVXTZKOPSA-N CCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O chembl_34 5.0 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VNPOBPMVQQMCMH-ZVKOXAMYSA-N C[C@]1(O)C[C@]23CC[C@H]1C[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@]1(O)CC3 chembl_34 6.0 5.0 5.0 ['Atisane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BNRGQJJEHAUBMN-JWLCQNFESA-N C=C[C@]1(C)CC[C@@]2(O)[C@](O)(CC[C@]3(O)[C@]2(C)CCC[C@]3(C)C(=O)O)C1 chembl_34 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +WXNRNBCNRGDXTB-YHUYVZNPSA-N C=C[C@]1(C)CCC2=C(CC[C@]3(O)[C@@](C)(C(=O)O)CCC[C@]23C)[C@H]1O chembl_34 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +JIYVUOVLYQPSSA-MLZLACJZSA-N C=C[C@]1(C)CCC2=C(CC[C@@]3(O)[C@@](C)(C(=O)O)CCC[C@]23C)[C@H]1OC chembl_34 5.0 6.0 6.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +YPNCPUMTNZTBAI-MSPXFKQSSA-N C=C[C@]1(C)CCC2=C(CC[C@@]3(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]23C)[C@H]1O chembl_34 5.0 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +VETIQNNEEMYIIK-CVVQJBQKSA-N C=C[C@]1(C)CCC2=C(CC[C@@]3(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]23C)[C@@H]1OC chembl_34 4.5 ['Pimarane and Isopimarane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +KNCZRFUKVGJVKK-OIHMJVCWSA-N C=C[C@H]1[C@@H]2CC[C@@]3(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]3(C)[C@H]2CC[C@@]1(O)CCl chembl_34 5.0 4.0 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MTGREHKFXJOFSS-ZWWBBUNMSA-N C=C1CC[C@]2(O)[C@](C)(CCC[C@]2(C)C(=O)O)[C@]1(O)CC/C(C)=C/CO chembl_34 5.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +LYIVYHXVDSOGDI-PZOITXESSA-N N[C@@H](CCl)C(=O)N[C@@H](CCl)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YDOJBLJNTFQALF-UHFFFAOYSA-N COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +AKLKAQCEKYIVSJ-WRWLIDTKSA-N O=C(O)C1=C(CSc2cccc[n+]2[O-])CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 chembl_34 6.0 6.0 gram-positive +QWECUQWQDHHVRX-OEFNTETFSA-N NCCCCC(N)C(=O)N(CCCCCCCCCCCCO[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)Cc1c2ccccc2c(Cl)c2ccccc12 chembl_34 5.0 [] [] [] gram-negative +DGXFNHHPYZFBAF-UAGHQTBRSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCCCN3CCC(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BSYFFGRPGZLKLZ-AEDFOIBZSA-N C/C=C(\C=C\C=C\C=C\C=C\C(=O)O)[C@]1(O)[C@H]2CC=C(C)C[C@@H]2C=C[C@@]1(C)O chembl_34 4.0 4.0 [] ['Linear polyketides'] ['Polyketides'] fungi +QVAWIGOWYGZSNR-RURWRFGGSA-N C/C=C(\C)[C@@]1(O)[C@@H](/C=C/C=C/C=C/C=C/C(=O)O)[C@@H]2CC=C(C)C[C@H]2[C@@H]2O[C@@H]21 chembl_34 4.0 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] fungi +WUNXOGJUDRVVDA-GVDCKBIPSA-N C/C=C(\C)[C@]1(O)C=C[C@@H]2CC(C)=CC[C@H]2[C@]1(O)/C=C/C=C/C=C\C=C\C(=O)O chembl_34 4.0 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] fungi +PYHYTJRTNFZLGC-ZMRNIIOWSA-N C/C=C(\C)[C@]1(O)C=C[C@@H]2CC(C)=CC[C@H]2[C@]1(O)/C=C/C=C/C=C\C=C\C=C\C(=O)O chembl_34 4.0 4.0 [] ['Linear polyketides'] ['Polyketides'] fungi +JUAIDVSKLCQYFJ-VTBRSKTGSA-N N=C(N)NCCCC[C@@H](CN1CC(=O)N(c2ccc(N3CN(C[C@H](CCCCNC(=N)N)NC(=O)CC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)CC3=O)cc2)C1)NC(=O)CC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CDUHXVRENGRTIO-UWXQCODUSA-N CCCCCCCCCC(=O)N[C@@H](CCCCNC(=N)N)CN1CC(=O)N(c2ccc(N3CN(C[C@H](CCCCNC(=N)N)NC(=O)CCCCCCCCC)CC3=O)cc2)C1 chembl_34 5.5 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LBKUYQNBUJJTFT-UWXQCODUSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)CNCC(=O)Nc1ccc(NC(=O)CNC[C@H](CCCCN)NC(=O)CCCCCCCCC)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JQBNFMFUHCPXHF-COCZKOEFSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2ccc(N3CN(C[C@H](CCCCN)NC(=O)CCCCCCCCCCC)CC3=O)cc2)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AIPZLMWGLFVXFK-UWXQCODUSA-N CCCCCCCCCC(=O)N[C@@H](CCCCN)CN1CC(=O)N(c2ccc(N3CN(C[C@H](CCCCN)NC(=O)CCCCCCCCC)CC3=O)cc2)C1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +GNVPXSMMJHCLAL-UHFFFAOYSA-N O=c1c(-c2cc(Br)c(O)c(Br)c2)coc2c(Br)c(O)ccc12 chembl_34 4.5 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UAHSBMHNRQLAMF-UHFFFAOYSA-N O=c1c(-c2cc(Br)c(O)c(Br)c2)coc2c(Br)c(O)c(Br)c(O)c12 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CNEYTJYLXGLYRH-UHFFFAOYSA-N CCc1cc(O)c2c3c(ncc2c1)C(=O)c1c(O)cccc1C3=O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QEGZAXWHLPCIMS-UHFFFAOYSA-N CCc1cc(O)c2c3c([nH]c(=O)c2c1)C(=O)c1c(O)cccc1C3=O chembl_34 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IFYZQJTXZKKJRE-UHFFFAOYSA-N CCc1cc(O)c2c3c(c(O)cc2c1)C(=O)c1c(O)cccc1C3=O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GYOZYWVXFNDGLU-XLPZGREQSA-N Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +BONQKZYDTXNWCU-UHFFFAOYSA-N COc1ccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +BLLPOQBIHAAFOL-UHFFFAOYSA-N Cc1ccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c(C)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +FYVLLBCXSNTWSJ-UHFFFAOYSA-N Cc1ccc([N+](=O)[O-])cc1-n1cc(COc2ccc3c(c2)CCC3)nn1 chembl_34 4.0 4.0 4.0 fungi +BGIRFALWHUKTGP-UHFFFAOYSA-N Brc1ccccc1-n1cc(COc2ccc3c(c2)CCC3)nn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LERNDBIWMNAIHK-UHFFFAOYSA-N Brc1cccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XEJHJCCZMQOUTF-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-n2cc(COc3ccc4c(c3)CCC4)nn2)c1 chembl_34 4.0 4.0 4.0 fungi +IORIYDNNLMPPJC-UHFFFAOYSA-N O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1ccccc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +XYBCWAHUTZAOGC-UHFFFAOYSA-N COc1ccccc1NC(=O)Cn1cc(COc2ccc3c(c2)CCC3)nn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +WCNHQKVRPDLPDM-UHFFFAOYSA-N O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1cccc(Cl)c1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +IRLFJSLJGSJOOA-UHFFFAOYSA-N O=C(Cn1cc(COc2ccc3c(c2)CCC3)nn1)Nc1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 4.0 fungi +MOMBVLIMWZDBMW-FGNIUCSLSA-N C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H]([C@H](C)O)C1=O chembl_34 6.0 4.5 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MOMBVLIMWZDBMW-GQPZWNIBSA-N C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H]([C@@H](C)O)C1=O chembl_34 5.0 4.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YJBNSXWBJAHNMO-JVNPBBIASA-N C/C=C1\NC(=O)C(C(=O)[C@@]2(C)[C@@H]3CC[C@@H](C)C[C@H]3C=C[C@H]2/C=C/C)=C1O chembl_34 6.0 4.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CYHQMEYJPYITRO-CAUTWDRRSA-N C/C=C1\NC(=O)C(C(=O)[C@@]2(C)[C@@H]3CC[C@@H](CO)C[C@H]3C=C[C@H]2/C=C/C)=C1O chembl_34 4.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UZJGCNYYJQMCGU-KFKYPFILSA-N C/C=C/[C@@H]1C=C[C@@H]2C[C@H](CO)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H]([C@H](C)O)C1=O chembl_34 4.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +ACSDSFPAGHERCC-UHFFFAOYSA-N CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12 chembl_34 8.0 7.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DOAKLVKFURWEDJ-QCMAZARJSA-N CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DFAPUBLMKMWKJW-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +MMBMAYXIOMLWKL-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN3CCCCC3)c(=O)[nH]c12 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +DFZMJDOPWZIKHC-UHFFFAOYSA-N CCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +NMFDMALDUNWPKI-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12.Cl chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +GRBYGGVWBJIBGB-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(CO)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +LKBSRDKXQBJKNA-UHFFFAOYSA-N CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)NS(=O)(=O)N(C)C)cc3)c(=O)[nH]c12 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +VUXYPRAXFABKBH-UHFFFAOYSA-N CNc1cccc2cc(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LATAAOVJXDTATP-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)NS(=O)(=O)N(C)C)cc3)c(=O)[nH]c12 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +UMTBCDLZQQIIBT-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)NCCN4CCOCC4)cc3)c(=O)[nH]c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CDFNTIABZVCYBY-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CCCCC3)c(=O)[nH]c12.Cl chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AMZRICVWDUXVKG-UHFFFAOYSA-N CCCCCN(C)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZVOLFGIXMOYVJB-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CNC3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JNESVCTVJBHBIH-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(CO)cc3CN(C)C3CCCCC3)c(=O)[nH]c12 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +GHUAEMGIVHHJGN-UHFFFAOYSA-N CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)O)cc3CN3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +GOHJBPSSKHBQRF-UHFFFAOYSA-N CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)NS(=O)(=O)N(C)C)cc3CN3CCCCC3)c(=O)[nH]c12 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +KVRPVRSOABUSHO-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)c(O)c3)c(=O)[nH]c12 chembl_34 6.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WXDPTIXOZFOBQT-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)N(C)CCN4CCOCC4)cc3)c(=O)[nH]c12 chembl_34 5.0 7.0 [] [] ['Alkaloids'] gram-negative +LNTZBVHCXQTUAR-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CNCCO)c(=O)[nH]c12.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DLUMOHMZOXFGIP-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CC(=O)O)C3CCCCC3)c(=O)[nH]c12 chembl_34 4.0 7.0 [] [] ['Alkaloids'] gram-negative +HJQSLYHYRWLVMD-UHFFFAOYSA-N CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CCN)C3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +OKMNLGYEUYGHKX-UHFFFAOYSA-N CNc1cc(F)cc2c(NCCN)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +KSNVCUYTYJUJNX-UHFFFAOYSA-N CNCCNc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]c2c(NC)cc(F)cc12.O=CO chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QGUMEINGUYVNKR-UHFFFAOYSA-N CNc1cc(F)cc2c(NCCCN)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VIAVDLMFDXDXST-OJNWBRAUSA-N CNc1cc(F)cc2c(N[C@H]3C[C@@H](N)C3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO chembl_34 6.0 [] [] [] gram-negative +GRAJFAWNYNRYPL-UHFFFAOYSA-N CNc1cc(F)cc2c(NCC3(N)CCC3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO chembl_34 7.0 [] [] [] gram-negative +YYRQKIWQVBMKIM-UHFFFAOYSA-N CNc1cc(F)cc2c(NCC3CCNCC3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +TUAMSBKMPVUZET-UHFFFAOYSA-N CNc1cc(F)cc2c(NCCN3CCOCC3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO chembl_34 4.0 7.0 [] [] [] gram-negative +JTGBNWNWYMASDF-AATRIKPKSA-N CCCC/C=C/Cc1cc(=O)c2ccccc2[nH]1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SWEQBNKXPWHLHN-ZVZASVRUSA-N C[C@H]1[C@@H]2O[C@@H]2C(=O)[C@]2(C)CC[C@H]3[C@H]4[C@](C)(CC[C@]4(C)C(=O)O)C[C@]132 chembl_34 4.5 4.0 ['Cyclopiane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RHDODNHESMVVDB-IGNBPQAWSA-N C[C@H]1C=CC(=O)[C@]2(C)CC[C@H]3[C@@H]4C(CO)(CO)CC[C@]4(C)C[C@]132 chembl_34 5.0 4.0 ['Cyclopiane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XCGUAASIQNFZBV-YPKPFQOOSA-N COc1cc(/C=C\Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)cc(OC)c1OC chembl_34 5.0 [] [] [] acid-fast +GCNXXWJIDPOOHR-PFONDFGASA-N O=C(Nc1ccc(-c2csc(N/C=C\c3ccccc3[N+](=O)[O-])n2)cc1)c1ccccc1 chembl_34 5.0 acid-fast +VEOBNQNHNHXNNX-YPKPFQOOSA-N O=C(Nc1ccc(-c2csc(N/C=C\c3cccc(Cl)c3)n2)cc1)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GCXXNGQFCRWAJR-PFONDFGASA-N O=C(Nc1ccc(-c2csc(N/C=C\c3ccc(O)cc3)n2)cc1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DUXXTDWPYYGKSL-PFONDFGASA-N O=C(Nc1ccc(-c2csc(N/C=C\c3ccc(F)cc3)n2)cc1)c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GCYSBOCARGAHAM-UHFFFAOYSA-N Nc1nc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BVGUMTOAXOVHSY-SEYXRHQNSA-N COc1cc(/C=C\Nc2nc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cs2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GATZOVLHPFAHGM-YPKPFQOOSA-N O=C1c2ccccc2C(=O)N1c1ccc(-c2csc(N/C=C\c3ccccc3[N+](=O)[O-])n2)cc1 chembl_34 5.0 acid-fast +UJKJQQOERXUDMD-UHFFFAOYSA-N Nc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)cs1 chembl_34 5.0 [] [] [] acid-fast +XYLUSDIBPRHJHV-KHPPLWFESA-N COc1cc(/C=C\Nc2nc(-c3ccc(N4C(=O)CCC4=O)cc3)cs2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XTCBPZZEKSBHQJ-QXMHVHEDSA-N O=C1CCC(=O)N1c1ccc(-c2csc(N/C=C\c3ccccc3[N+](=O)[O-])n2)cc1 chembl_34 4.0 acid-fast +PFCZPWQOOSDYGB-KHPPLWFESA-N O=C1CCC(=O)N1c1ccc(-c2csc(N/C=C\c3cccc(Cl)c3)n2)cc1 chembl_34 5.0 [] [] [] acid-fast +WFMDFCRXUKWOCX-QXMHVHEDSA-N O=C1CCC(=O)N1c1ccc(-c2csc(N/C=C\c3ccc(O)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KHDOLKLMMVFBFI-QXMHVHEDSA-N O=C1CCC(=O)N1c1ccc(-c2csc(N/C=C\c3ccc(F)cc3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CFCNIFGFZNIWDC-GIDUJCDVSA-N NC(=S)N/N=C/c1ccc(OC(=O)CC2SC(=O)NC2=O)cc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +OJYDBWNNEGWCLF-UHFFFAOYSA-N O=CN(O)CCCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1 chembl_34 4.0 gram-negative +SKWQBORLRAILHB-UHFFFAOYSA-N O=CN(O)CCn1ccc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21 chembl_34 6.0 gram-negative +ISRNRHWVSWWUIS-UHFFFAOYSA-N O=CN(O)CCn1cnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21 chembl_34 5.0 gram-negative +XKZWIWFTKWRCIJ-UHFFFAOYSA-N O=CN(O)CCn1ncc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21 chembl_34 5.0 gram-negative +WFABMWSHFNNBQT-UHFFFAOYSA-N O=CN(O)CCN1C(=O)Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21 chembl_34 5.0 gram-negative +TYHBREZEZFSMDQ-UHFFFAOYSA-N O=CN(O)CCn1ccc2nc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21 chembl_34 4.0 gram-negative +RKNSTCSIKCINFS-UHFFFAOYSA-N O=CN(O)CCn1ccc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ncc21 chembl_34 4.0 gram-negative +KRJUPHFJBSKWNF-UHFFFAOYSA-N O=CN(O)CCn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21 chembl_34 5.0 gram-negative +VTUYDMNEYZYBJO-UHFFFAOYSA-N O=CN(O)CCc1nnn2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc12 chembl_34 5.0 gram-negative +DSJXCUPMBFPFEV-UHFFFAOYSA-N O=CN(O)CCc1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccn12 chembl_34 5.0 gram-negative +FSEKYPIGHZAOHR-UHFFFAOYSA-N O=CN(O)C(CO)Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21 chembl_34 6.0 gram-negative +UOMUPOGAPKMXHS-UHFFFAOYSA-N CC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O chembl_34 6.0 gram-negative +YSRPPOJZRAVWLV-UHFFFAOYSA-N CCC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O chembl_34 6.0 gram-negative +VVTZCIBPJIURIN-UHFFFAOYSA-N CSC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O chembl_34 7.0 gram-negative +OFHGBRVYJBJAAC-UHFFFAOYSA-N CCSC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O chembl_34 6.0 gram-negative +JNNGBFPFIFQTLP-UHFFFAOYSA-N COC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O chembl_34 7.0 gram-negative +PSFFZWFVRXKHSW-UHFFFAOYSA-N CCOC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O chembl_34 6.0 gram-negative +VVTZCIBPJIURIN-QHCPKHFHSA-N CS[C@@H](Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O chembl_34 5.0 gram-negative +VVTZCIBPJIURIN-HSZRJFAPSA-N CS[C@H](Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O chembl_34 5.0 gram-negative +KKQPPDLVGMTMLX-UHFFFAOYSA-N O=C(CNC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO chembl_34, spark 4.75 gram-negative +MKRAQPHHRZUCMJ-UHFFFAOYSA-N CCC(Cc1n[nH]c2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc12)N(O)C=O chembl_34 5.0 gram-negative +JOXMAEBZGPAMMI-WLSNNGNMSA-N CC[C@@H]([C@@H](CC(C)O)c1n[nH]c2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc12)N(O)C=O chembl_34 5.0 gram-negative +BLRFUTZJCGCZOH-QFIPXVFZSA-N CS[C@@H](Cn1nnc2cc(C#Cc3ccc(-n4ccnc4CO)cc3)ccc21)N(O)C=O chembl_34 7.0 gram-negative +BLIJBJNMEKAQGD-QFIPXVFZSA-N CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4CC5(COC5)C4)cc3)ccc21)N(O)C=O chembl_34 7.0 gram-negative +BFXMBTWRXNDOAU-QFIPXVFZSA-N CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4CC5(C4)C[S+]([O-])C5)cc3)ccc21)N(O)C=O chembl_34 7.0 gram-negative +HOWGEUFURVGLOQ-FKBYEOEOSA-N CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4C[C@H](O)[C@@H](O)C4)cc3)ccc21)N(O)C=O chembl_34 6.0 gram-negative +IZCLFUVHHYBRMO-NUBCRITNSA-M O=C1N2CCC[C@H](C2)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +GJXMSANPAWTUDW-RIHPBJNCSA-M O=C1N2C[C@@H](CC[C@H]2CF)N1OS(=O)(=O)[O-].[Na+] chembl_34 6.0 gram-negative +SDBIGTVQLSXETR-RIHPBJNCSA-M O=C1N2C[C@@H](CC[C@H]2CCl)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +VOTNIDRBFHCQTK-JBUOLDKXSA-M O=C1N2C[C@@H](CC[C@H]2C(F)F)N1OS(=O)(=O)[O-].[Na+] chembl_34 6.0 gram-negative +OUBDZOBEQBPPRN-JBUOLDKXSA-M O=C1N2C[C@@H](CC[C@H]2C(Cl)Cl)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +PGUPHMCIWOLKMG-JBUOLDKXSA-M O=C1N2C[C@@H](CC[C@H]2C(F)(F)F)N1OS(=O)(=O)[O-].[Na+] chembl_34 6.0 gram-negative +YZLRQVZRYHFXJX-TYSVMGFPSA-M O=C1N2C[C@@H](CC[C@H]2SC(F)(F)F)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +HENNWPZFRGGNRR-TYSVMGFPSA-M O=C1N2C[C@@H](CC[C@H]2S(=O)(=O)C(F)(F)F)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +RYJWKSOILDDAHI-RIHPBJNCSA-M N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +JXGFXTJEOCVQFQ-IBTYICNHSA-M CC(F)(F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +MHVVLHYQGHCCER-HHQFNNIRSA-M O=C1N2C[C@@H](CC[C@H]2C(F)(F)c2nccs2)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +UYRFYHSKWZIBKU-IBTYICNHSA-M O=C1N2C[C@@H](CC[C@H]2COC(F)(F)F)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +XNTYUCLYJBANCR-JBUOLDKXSA-M O=C1N2C[C@@H](CC[C@H]2Cl)N1OS(=O)(=O)[O-].[Na+] chembl_34 5.0 gram-negative +UIJIKXQAJBMNIR-JBUOLDKXSA-M O=C1N2C[C@@H](CC[C@H]2F)N1OS(=O)(=O)[O-].[Na+] chembl_34 6.0 gram-negative +YCZPXRQPDCXTIO-BBBLOLIVSA-N O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SMDVENHSSYXRTC-USECYPOHSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccccc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +FHMAWVKKYDDZKJ-HMBPLSHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(N)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KFYPEDTZXMCBBP-OVMXFUBKSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccccc3C#N)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +CHFMHTOMTWZIJN-OVMXFUBKSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(C#N)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +HANITVXODWQLTI-OVMXFUBKSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccccc3CN)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +DMPUVIFIBCXXAJ-OVMXFUBKSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(CN)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +SDQXBFSKHBCOHQ-OVMXFUBKSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(CN)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +XFFWRGBFRNISOB-OPXHLFQUSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(CN(CC)CC)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DVKIQUJNYREJOJ-OPXHLFQUSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(CN(CC)CC)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PDJHQEYCBAMPPQ-ABQRJJIXSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(CN4CCN(C)CC4)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +QFTHQBUSDDRWCZ-ABQRJJIXSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(CN4CCN(C)CC4)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +FRERFKIMIBQEIH-OVMXFUBKSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(CO)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IETYWBXGKLRXLW-OVMXFUBKSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(CO)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FEMYSMOJUKAZNB-ZWWIBOMDSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccccc3Cc3ccc(OC)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +WXVBCQJFBQXSGM-ZWWIBOMDSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(Cc4ccc(OC)cc4)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +VBWTUEMJHMNUNQ-ZWWIBOMDSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cc4ccc(OC)cc4)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +YUXZHDBUSAVUOL-ZWWIBOMDSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(Cc4cccc(CO)c4)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +FFKLUNHCZCGDGJ-WUOUEIFASA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(Cc4cccc(CN(CC)CC)c4)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +CMYPSTMTJMJXHK-BDJCXISTSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(Cc4ccc(N(CC)CC)cc4)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +JRPNHFFFXBVEHA-GWZBGQGRSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +AJVDURHQEWQIJD-XSZGGWHTSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccccc3Cn3cc(C)c(=O)[nH]c3=O)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +UUMVSFPQZOAJLO-XSZGGWHTSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(Cn4cc(C)c(=O)[nH]c4=O)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +RLRWDCLQNJLLQP-XSZGGWHTSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cc(C)c(=O)[nH]c4=O)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +GNAOKHXLGWPNGY-JRXHTQEJSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccccc3Cn3cnc4c(N)ncnc43)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VRXUIBRUUXQSLK-JRXHTQEJSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(Cn4cnc5c(N)ncnc54)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HQIWDRDUCRRUSF-JRXHTQEJSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N)ncnc54)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MDAJZCYOIYVEBC-OWWONNSJSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccccc3Cn3cnc4c(N(CC)CC)ncnc43)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +GGHSIOSMZNBEDR-OWWONNSJSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(Cn4cnc5c(N(CC)CC)ncnc54)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +IJVZRSJVVCQXQV-OWWONNSJSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N(CC)CC)ncnc54)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +PERYCHWPTQRXBY-YUFXZMINSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccccc3Cn3cnc4c(N(CC)CC)nc(N)nc43)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BIHRPNCEZSYUOK-YUFXZMINSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(Cn4cnc5c(N(CC)CC)nc(N)nc54)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JRFCERRTAASBRU-GIIRGVGNSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3cccc(Cn4cnc5c(N6CCN(C)CC6)ncnc54)c3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZMTJFLSWOWBXNC-GIIRGVGNSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N6CCN(C)CC6)ncnc54)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XRPXMQGIBWQFST-JBSQSXOESA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(NCCN)ncnc54)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FVDUILLNDANIOF-UOQBTNSDSA-N C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(NC(=N)N)ncnc54)cc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MXMKUQBVOIHCOX-FSJBWODESA-N C/C(=N\NC(=N)N)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +PJMLGOYMVZNICK-BHGWPJFGSA-N C/C(=N\NC(=N)N)c1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +UWBZJVZEJMUDJG-WYMPLXKRSA-N COc1ccc(-c2csc(Nc3ccc(/C(C)=N/NC(=N)N)cc3)n2)cc1 chembl_34 4.0 5.5 [] [] ['Alkaloids'] gram-negative +OKQLSAUWYPGTFU-BHGWPJFGSA-N C/C(=N\NC(=N)N)c1ccc(Nc2nc(-c3ccc(Br)cc3)cs2)cc1 chembl_34 5.0 5.5 [] [] [] gram-negative +VENLAQWXSMMGDS-ZMOGYAJESA-N C/C(=N\NC(=N)N)c1ccc(Nc2nc(-c3ccc(C)cc3)cs2)cc1 chembl_34 6.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +RFELGJUYXDCJQD-YDZHTSKRSA-N C/C(=N\NC(N)=O)c1ccc(Nc2nc(-c3ccc(C)cc3)cs2)cc1 chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +SPHPMHVZZUOITB-FOKLQQMPSA-N C/C(=N\NC(N)=S)c1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +PIQTXHZDGXLNKL-UHFFFAOYSA-N CC(=O)c1ccc(Nc2nc(-c3ccc(C)cc3)cs2)cc1 chembl_34 4.0 [] [] [] gram-negative +XUFIWSHGXVLULG-IDLVJFIQSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O chembl_34 6.0 7.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +DHMJSERENFORBT-HUZSNSQTSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCn1cc(CNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OALCIVUCRITOBA-OJEFOMODSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCc1cn(CCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UAQZMEBUIUUKHP-XTEYRZJZSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCCCCc1cn(CCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HBYSUPLDEQWAQI-OJEFOMODSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCCn1cc(CNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HGAGCKYDELCRIC-VQZVVTFJSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCCCCc1cn(CCCCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IQONAVAGEYOPHP-LXIVEDLRSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCCCCc1cn(CCCCCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WMIXNKFTAZKQEY-VQZVVTFJSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCCCCCn1cc(CCCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZUGZQIMVFFVTLD-LXIVEDLRSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCOCCOCCOCCn1cc(CCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LYTCTRWWEXSDSL-FPWSLZADSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCCc1cn(CCOCCOCCOCCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ONIAWMPVSNPRCC-CZKWZSQPSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCCCc1cn(CCOCCOCCOCCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FLSNFJHCTYELRT-PVGHJNHASA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)NCCCCCc1cn(CCOCCOCCOCCNC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc6ccc(c(Cl)c6)Oc6cc5cc(c6O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(N)[C@H](O)[C@H](C)O5)Oc5ccc(cc5Cl)[C@H]4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)nn1)NC2=O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AXHMRMNXCDLYAH-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccccc5Cl)nn4)cc3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZLYGQAGCPDJAQA-UHFFFAOYSA-N CC(C)NC(=N)c1ccc2[nH]c(-c3ccc(OCc4cn(CSc5ccccc5)nn4)cc3)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OJSARFYKJZCZQC-UHFFFAOYSA-N c1ccc(SCn2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SNNGYYYKTKPSIQ-SFHVURJKSA-N Cc1nc(C)c(COc2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2)nc1C chembl_34 5.0 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +AHPSLASPHWOROI-INIZCTEOSA-N Cc1nc(C)c(COc2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)nc1C chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +UVGGZYULDRVHOW-MPBLMAKGSA-N CC(=O)NC[C@H]1CN(c2ccc(N3C[C@H]4CC(n5ccnn5)C[C@H]4C3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HCOCMINOPWTOHD-INIZCTEOSA-N CC(C)(C)C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UPNRFZUDIUYBKS-ZDUSSCGKSA-N O=C(C(Cl)Cl)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DSAQCQGMKSSTSO-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)nn3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LVLRALYFCLNUOP-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ncccn4)nn3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QHJIIOYRUOLFPY-ZDUSSCGKSA-N CC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccncn4)nn3)c(F)c2)C(=O)O1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IBXBKTYFWALQHY-BPBSTIRKSA-N NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F chembl_34 5.0 [] [] [] gram-positive +ZXPCGTFLSDFZEX-RGAIUYNTSA-N NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F chembl_34 5.0 [] [] [] gram-positive +CHVLDIIISQKXFO-DJWBMEQASA-N C#CCOCCOCCOCc1cn([C@H](CC(C)C)C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(NCCCCCCCc5ccccc5)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)O)NC2=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC3=O)nn1 chembl_34 5.0 [] [] [] gram-positive +HNAKJIVPQXGIGH-TZADTCQTSA-N CC(C)C[C@H](C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCCCCCCCc4ccccc4)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC2=O)n1cc(COCCOCCOCc2cn([C@H](CC(C)C)C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(NCCCCCCCc6ccccc6)[C@H](O)[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC3=O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC4=O)nn2)nn1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MBAJFVCKTKHLAP-FAYNQTCZSA-N CC(C)C[C@H](C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCCCCCCCc4ccccc4)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC2=O)n1cc(COCCCCCCOCc2cn([C@H](CC(C)C)C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(NCCCCCCCc6ccccc6)[C@H](O)[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@H](CC(=O)O)NC3=O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC4=O)nn2)nn1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KRQLLPBOVHINIE-JNOAQKMUSA-N CC(C)C[C@H](C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCCCCCCCc4ccccc4)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC2=O)n1cc(COc2ccc(-c3ccc(OCc4cn([C@H](CC(C)C)C(=O)N[C@@H]5Cc6ccc(c(Cl)c6)Oc6cc7cc(c6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6C[C@](C)(NCCCCCCCc8ccccc8)[C@H](O)[C@H](C)O6)Oc6ccc(cc6Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]7NC(=O)[C@H](CC(=O)O)NC5=O)c5ccc(O)c(c5)-c5c(O)cc(O)cc5[C@H](C(=O)O)NC6=O)nn4)cc3)cc2)nn1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZTEGVFDSIWTUOK-KNQHUZNKSA-N CCCCCCCCc1cn([C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC4=O)nn1 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CQFPOSWOPJMZOA-UMNWDSCUSA-N CCCCCCCCOCc1cn([C@H]2C(=O)N[C@@H]3Cc4ccc(c(Cl)c4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]4NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC3=O)c3cc(O)cc(c3)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](C(=O)O)NC4=O)nn1 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XGNHAHQDFBHLKJ-FGNOYUKGSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc(COc6ccccc6)nn5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JTEJNPKSVPXHOE-UIYDAAPOSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc(COc6cccc7ccccc67)nn5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KXSOKWLEHSZLQK-YWKQKRLSSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc(COC[C@H]6O[C@@H]7OC(C)(C)O[C@@H]7[C@H]7OC(C)(C)O[C@H]76)nn5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZEMKKIYDPWMSFJ-PPYCWRKOSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc(CO[C@H]6[C@@H](OCc7ccccc7)[C@@H](COCc7ccccc7)O[C@@H](O[C@H]7[C@H](OCc8ccccc8)[C@@H](OCc8ccccc8)[C@H](Sc8ccccc8)O[C@@H]7COCc7ccccc7)[C@@H]6OCc6ccccc6)nn5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XARSLBFOTLSHRK-JAYIAYEOSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2Cn2cc(COCCCCCCCCOCc3cn(C[C@H]4O[C@@H](O[C@@H]5[C@@H](O)[C@H](N)C[C@H](N)[C@H]5O[C@H]5O[C@H](CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H](O)[C@@H]4O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)nn3)nn2)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +BUYPBXWURZIQHY-UHFFFAOYSA-N Cc1ccc(-n2cc(Cn3c4ccccc4c(=O)c4cc(C)ccc43)nn2)cc1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BPAAYPXZIVUDJR-ONEGZZNKSA-N COc1cc(/C=C/c2ccc(OCc3cn(-c4ccc(C(=O)O)cc4)nn3)cc2)cc(OC)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VLEUZFDZJKSGMX-ONEGZZNKSA-N COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1 chembl_34 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FHBUITBJKXGEHE-HFJWLAOPSA-N COc1c(N2C[C@@H]3CCCN(C(=O)Cn4cc(CN5C(=O)C(=O)c6ccccc65)nn4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VTQOHNKLKNUSNS-HTUYPHDPSA-N CO/N=C1\C(=O)N(Cc2cn(CC(=O)N3CCC[C@H]4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)C[C@H]43)nn2)c2ccc(C)cc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XCBUYIHKXYRZMH-FMQCNWJKSA-N CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)NCc2cn([C@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3CO)nn2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C chembl_34 4.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +DHUKWSHITHFQRW-ROHBRVRGSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)c4cn(C[C@H]5O[C@@H](n6cc(C)c(=O)[nH]c6=O)[C@H](O)[C@@H]5O)nn4)CC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NFPQMLOVPTUWHM-UHFFFAOYSA-N COc1ccc(C(=O)O)c(C(=O)c2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 5.0 gram-positive +DCOIPDKHBSDOIX-UHFFFAOYSA-N O=C(O)c1ccc(C(F)(F)F)cc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +ZVAYTPNXJHRJDD-UHFFFAOYSA-N COc1ccc(C(=O)O)c(Cc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 5.0 gram-positive +IZLNBTOVJIVECZ-UHFFFAOYSA-N O=C(O)c1cc(Cl)ccc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +PAEKGFIFUWCNFE-UHFFFAOYSA-N O=C(O)c1cc(Cl)ccc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +PWFWLTRQHLTBEM-UHFFFAOYSA-N O=C(O)c1ccc(Cl)cc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +MATHOPWGYGOOKM-UHFFFAOYSA-N O=C(O)c1ccc(Cl)cc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +WSJPOYDGSIBMKS-UHFFFAOYSA-N O=C(O)c1ccccc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +QEARHQOMGMXBFX-UHFFFAOYSA-N O=C(O)c1ccc(C(F)(F)F)cc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +YPBMSIGSFRSWEL-UHFFFAOYSA-N O=C(O)c1cc(C(F)(F)F)ccc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +XBZPTMGDVSTGSK-UHFFFAOYSA-N O=C(O)c1cc(C(F)(F)F)ccc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +NMNXXAVATFKCJY-UHFFFAOYSA-N O=C(O)c1ccc(F)cc1Cc1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +GYYLALLRHACHLL-UHFFFAOYSA-N O=C(O)c1ccc(F)cc1C(=O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 chembl_34 5.0 gram-positive +ZJLMGGJAEDRBPI-UHFFFAOYSA-N Cc1ccc(C(=O)O)c(Cc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 5.0 gram-positive +ZGPIUZAUNKQASP-UHFFFAOYSA-N O=C(O)c1cccc(C(=O)c2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 chembl_34 4.0 gram-positive +FMHIXDPUIFTANN-YSMPRRRNSA-N O=C(N/N=C\c1ccco1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XAHHMXDTRHHJTQ-UHFFFAOYSA-N Cc1cc(C)nc(NNC(=O)c2ccccn2)n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NKGXEPDBHIPATQ-OEAKJJBVSA-N O=C(O)c1ccccc1/C=N/n1c(-c2ccc(-c3ccccc3)cc2)n[nH]c1=S chembl_34 4.5 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-negative +VYAQFNKZLHENBB-LPYMAVHISA-N O=C(O)c1ccccc1/C=N/n1c(Cc2ccc3ccccc3c2)n[nH]c1=S chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OYECGFMCDXFCKE-VUTHCHCSSA-N S=c1[nH]nc(-c2cccc(-c3ccccc3)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AKGGVRCJSUJRMO-LPYMAVHISA-N Oc1ccc(/C=N/n2c(-c3ccc(-c4ccccc4)cc3)n[nH]c2=S)c(O)c1 chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-negative +CZFDGSGTFDSVIH-UHFFFAOYSA-N COc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +RGIXTHGBUBOGSG-UHFFFAOYSA-N O=c1oc(Nc2cccc(O)c2)nc2ccccc12 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +DTHBZRMLBKTCHG-UHFFFAOYSA-N CCOc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +KDKBNBVXRWIJTJ-UHFFFAOYSA-N CCCOc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +UCBLQUOMOJNGQC-UHFFFAOYSA-N CCCCOc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +GGUVOOZFHQMQBG-UHFFFAOYSA-N CCCCCOc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IBFWWHUCMCWISJ-UHFFFAOYSA-N CCCCCCOc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QTUGNPASAMOFSZ-UHFFFAOYSA-N CCCCCCCCCC(=O)Oc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +GRFRPRYVEAKEAS-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCC(=O)Oc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QCLXFVNYPBTZJX-UHFFFAOYSA-N COc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +OPYKOQFIPMWAKU-UHFFFAOYSA-N CCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +WJVBNECQAGWXAX-UHFFFAOYSA-N CCCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +OUAGLJFTQXXFKW-UHFFFAOYSA-N CCCCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ZSBIYKGXLSEJRT-UHFFFAOYSA-N CCCCCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FFDRLDCDVAUFQW-UHFFFAOYSA-N CCCCCCCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ORWKURXXLFTEPM-UHFFFAOYSA-N CCCCCCCCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +KIEYIGPYJOOPJH-UHFFFAOYSA-N CCCCCCCCCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BDLYFOUNLVZYIG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DNIOSBXCLVHPNO-NCELDCMTSA-N CC(C)=CCC/C(C)=C/COc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +SBDLANYRRYRLQH-PRRGYKJPSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FSZCEDHKQUZYJD-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OYBYQFMWYQUYGO-NBVRZTHBSA-N CC(C)=CCC/C(C)=C/COc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MXZKETWMMZPGHE-WJJCUSMMSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 4.5 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +JZJCYZJOFGUYGA-UHFFFAOYSA-N CC(=O)Oc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +BAIYBCPAAQLGPU-UHFFFAOYSA-N CCC(=O)Oc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +PJTFSUNYCCSADH-UHFFFAOYSA-N CCCCCCC(=O)Oc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IIDNTAGUWRSXGK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)Oc1cccc(Nc2nc3ccccc3c(=O)o2)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NOXDAQLMKNLKQL-UHFFFAOYSA-N CC(C)=CCOc1ccc(C(=O)OCCCOc2cccc(Nc3nc4ccccc4c(=O)o3)c2)cc1 chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +JMUJNICGYNVYJM-BXFHZFJXSA-N CN[C@H](C(=O)NC/C=C/Cn1cnc2cc(Cl)c(Cl)cc2c1=O)[C@@H](C)O chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +MLYKGVZYWJFDDI-ONKJVTDKSA-N CCN[C@H](C(=O)NC/C=C/Cn1cnc2cc(Cl)c(Cl)cc2c1=O)[C@@H](C)O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XOVXNAASHHSWCK-UCUGBYLTSA-N C[C@@H](O)[C@H](NCCF)C(=O)NC/C=C/Cn1cnc2cc(Cl)c(Cl)cc2c1=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JBTOHDBGEACFKS-UHFFFAOYSA-N COCCOCCOCC(=O)NC(CCC(=O)NCc1c(O)c(=O)cc(C)n1C)(CCC(=O)NCc1c(O)c(=O)cc(C)n1C)CCC(=O)NCc1c(O)c(=O)cc(C)n1C chembl_34 4.0 3.0 [] [] ['Alkaloids'] gram-positive +MODCDYMDZSEKNY-UHFFFAOYSA-N CCCC(=O)NC(CCCNC(=O)c1c(O)c(=O)ccn1C)(CCCNC(=O)c1c(O)c(=O)ccn1C)CCCNC(=O)c1c(O)c(=O)ccn1C chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LNTZIBRPDBRRMJ-UHFFFAOYSA-N CCCC(=O)NC(CCCNC(=O)c1c(O)c(=O)ccn1CCO)(CCCNC(=O)c1c(O)c(=O)ccn1CCO)CCCNC(=O)c1c(O)c(=O)ccn1CCO chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UFNRFGOPCXKLJQ-UHFFFAOYSA-N CCCC(=O)NC(CCCNC(=O)c1c(O)c(=O)ccn1CC)(CCCNC(=O)c1c(O)c(=O)ccn1CC)CCCNC(=O)c1c(O)c(=O)ccn1CC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +RDXVPRNKVXLPBX-UHFFFAOYSA-N CCCCn1ccc(=O)c(O)c1C(=O)NCCCC(CCCNC(=O)c1c(O)c(=O)ccn1CCCC)(CCCNC(=O)c1c(O)c(=O)ccn1CCCC)NC(=O)CCC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MVHGJSOHAOOTSS-UHFFFAOYSA-N CCCCCCn1ccc(=O)c(O)c1C(=O)NCCCC(CCCNC(=O)c1c(O)c(=O)ccn1CCCCCC)(CCCNC(=O)c1c(O)c(=O)ccn1CCCCCC)NC(=O)CCC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SPJMWJBJKNPHKX-UHFFFAOYSA-N CCCC(=O)NC(CCCNC(=O)c1c(O)c(=O)ccn1CCOC)(CCCNC(=O)c1c(O)c(=O)ccn1CCOC)CCCNC(=O)c1c(O)c(=O)ccn1CCOC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VLTPHMGQPSXUCS-SANMLTNESA-N CCn1ccc(=O)c(O)c1C(=O)NCCCC(CCCNC(=O)c1c(O)c(=O)ccn1CC)(CCCNC(=O)c1c(O)c(=O)ccn1CC)NC(=O)[C@@H](N)CC(C)C chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +IXUKOFFHRJLSCA-YTTGMZPUSA-N CCCCn1ccc(=O)c(O)c1C(=O)NCCCC(CCCNC(=O)c1c(O)c(=O)ccn1CCCC)(CCCNC(=O)c1c(O)c(=O)ccn1CCCC)NC(=O)[C@@H](N)CC(C)C chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KUTFJCVUAPNDEB-LJAQVGFWSA-N COCCn1ccc(=O)c(O)c1C(=O)NCCCC(CCCNC(=O)c1c(O)c(=O)ccn1CCOC)(CCCNC(=O)c1c(O)c(=O)ccn1CCOC)NC(=O)[C@@H](N)CC(C)C chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MWYYORALQXXQRF-UHFFFAOYSA-N Clc1ccc2[nH]c(-c3ccc(Nc4nc(-c5ccccc5)nc5ccccc45)cc3)nc2c1 chembl_34 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XDYCBCUUBYPCAQ-UHFFFAOYSA-N c1ccc(-c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c3ccccc3n2)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ASHPDBHIMYZJBI-UHFFFAOYSA-N Fc1ccc2[nH]c(-c3ccc(Nc4nc(-c5ccccc5)nc5ccccc45)cc3)nc2c1 chembl_34 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JGEAHFULUSRLRB-UHFFFAOYSA-N COc1ccc(-c2nc(Nc3ccc(-c4nc5cc(Cl)ccc5[nH]4)cc3)c3ccccc3n2)cc1OC chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AFKUECJDURXPCL-UHFFFAOYSA-N Clc1ccc(-c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c3ccccc3n2)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FRZWHONIXGTURD-UHFFFAOYSA-N Fc1ccc2[nH]c(-c3ccc(Nc4nc(-c5ccc(Cl)cc5)nc5ccccc45)cc3)nc2c1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FNJRSSCKOMFRBO-UHFFFAOYSA-N O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JZTFNPMMXFUCOI-UHFFFAOYSA-N O=C(Nc1ccc2nc(-c3ccc(Br)cc3F)[nH]c2c1)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RVQDCMPPBBTOHD-UHFFFAOYSA-N FC(F)(F)c1nc2ccc(Nc3nc(-c4cccs4)nc4ccccc34)cc2[nH]1 chembl_34 4.0 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VZLIDEGJDFHZLE-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]c(-c3ccc(Nc4nc(-c5ccccc5)nc5ccccc45)cc3)nc2c1 chembl_34 5.0 acid-fast +KDZBQJREOQIMPS-UHFFFAOYSA-N COc1ccc(-c2nc(Nc3ccc(-c4nc5cc([N+](=O)[O-])ccc5[nH]4)cc3)c3ccccc3n2)cc1OC chembl_34 5.0 acid-fast +DCTJHFCOOKTUKG-UHFFFAOYSA-N O=C(Nc1ccc2nc(-c3cnc4c(Cl)cccc4c3)[nH]c2c1)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KTKNRWNJNSRQFU-UHFFFAOYSA-N O=C(Nc1ccc2nc(-c3ccc4ccccc4c3)[nH]c2c1)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YEULTAMNRKSUMR-UHFFFAOYSA-N O=C(Nc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1)c1cc(Br)ccc1Cl chembl_34 5.0 [] [] [] acid-fast +SPGYHOIXHFNHHF-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NYBWCRUMAPMZER-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(C(F)(F)F)cn1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IVTSZMKCLAIFLX-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(C(F)(F)F)s1 chembl_34 5.5 [] [] [] gram-positive +IYPKLMAPAMAYJT-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(S(F)(F)(F)(F)F)cc1 chembl_34 7.0 [] [] [] gram-positive +BEKMYUSRGRTQHE-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(SC(F)(F)F)cc1 chembl_34 6.0 [] [] [] gram-positive +SLGIBQZXGAQDRT-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(OC(F)(F)F)cc1 chembl_34 6.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +OXJKJAWLPRPAMG-UHFFFAOYSA-N CSc1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1 chembl_34 5.0 [] [] [] gram-positive +GRPBARKRPFRPRH-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(SC(F)F)cc1 chembl_34 5.0 [] [] [] gram-positive +AUWIHPNXJDFQDJ-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(OC(F)F)cc1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +MWBXCPCEUTWZQG-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(S(=O)(=O)C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +OVGBTZZHNNNBIO-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(C(F)(F)F)cc1 chembl_34 6.0 [] [] [] gram-positive +ZSOLVFWVCQCEKX-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc(F)cc1 chembl_34 4.0 [] [] [] gram-positive +RCNQZNYQPBDJFB-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccs2)o1)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 gram-positive +HRZWYSFEEKGNLX-UHFFFAOYSA-N COC(=O)C1(C#N)Oc2c(c(=O)oc3ccccc23)C1c1cc(OC)c(OC)c(OC)c1 chembl_34 4.0 gram-positive +RFVPJBJSPLCAIZ-UHFFFAOYSA-N COC(=O)C1(C#N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1 chembl_34 4.5 5.0 4.0 gram-negative +VHSOLZLRCXVNTG-UHFFFAOYSA-N CC(C)OC(=O)C1(C#N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1 chembl_34 4.0 5.0 gram-negative +KKZOGOGVMHWEJC-UHFFFAOYSA-N CCOC(=O)C1(C#N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1 chembl_34 4.0 4.0 gram-positive +AYJKZZPBPRUCDH-UHFFFAOYSA-N COC(=O)C1(C#N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1 chembl_34 4.0 gram-positive +SUUYNQXXVKGGPL-UHFFFAOYSA-N COC(=O)C1(C#N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C)cc1 chembl_34 4.0 gram-positive +JSFHRZGXCMLQBS-UHFFFAOYSA-N CCOC(=O)C1(C#N)Oc2c(c(=O)oc3ccc(C)cc23)C1c1ccccc1 chembl_34 4.0 gram-negative +AOIYKXIAIVIZKA-UHFFFAOYSA-N COC(=O)C1(C#N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 chembl_34 5.0 gram-negative +IFDUZVNIWKACOH-UHFFFAOYSA-N COC(=O)C1(C#N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1 chembl_34 4.0 gram-negative +ODNASKLHZSZEKI-UHFFFAOYSA-J CCCCCCCCCCCC[N+]12CC[N+](Cc3nnn(CCCCCN=[N+]=[N-])c3C[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 6.0 6.0 5.0 gram-positive +TYLXEXAIZOSGAW-UHFFFAOYSA-J CCCCCCCCCCCC[N+]12CC[N+](Cc3nnn(CCCCC(=O)OC)c3C[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 6.0 6.0 5.0 gram-positive +BZUPZNCFVQKUDR-UHFFFAOYSA-J C#CCOCCCCCN(CC[N+]12CC[N+](CCCCCCCCCCCC)(CC1)CC2)CC[N+]12CC[N+](CCCCCCCCCCCC)(CC1)CC2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 6.0 6.0 5.0 [] [] [] gram-positive +SHQRCAMFRICBMT-UHFFFAOYSA-J CCCCCCCCCCCC[N+]12CC[N+](CCNCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 6.0 6.0 5.0 gram-positive +UBUJNRSIIUJTHI-UHFFFAOYSA-N CCCCCCCCCCCC[N+]12CC[N+](CCCCCCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 chembl_34 6.0 6.0 5.0 gram-positive +WGDFBXMZAAIPES-UHFFFAOYSA-N CCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 chembl_34, spark 6.0 5.5 5.0 gram-positive +IGMLOQMNNHVWCA-UHFFFAOYSA-N CCCCCCCCCCCC[N+]12CC[N+](CCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 chembl_34 6.0 6.0 5.0 gram-positive +DZXSRBCWCMXTRL-UHFFFAOYSA-N CCCCCCCCCCCC[N+]12CC[N+](CC#CC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 chembl_34 6.0 5.0 5.0 gram-positive +PIMMAJXMVJVTFL-WCWDXBQESA-N CCCCCCCCCCCC[N+]12CC[N+](C/C=C/C[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 chembl_34 6.0 6.0 5.0 gram-positive +YQEOBQWERJUSJH-UHFFFAOYSA-N CCCCCCCCCCCC[N+]12CC[N+](CCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 chembl_34 6.0 6.0 6.0 fungi +GLRVXVRDJNMQDY-UHFFFAOYSA-N CCCCCCCCCCCC[N+]12CC[N+](Cc3cccc(-c4ccccc4C[N+]45CC[N+](CCCCCCCCCCCC)(CC4)CC5)c3)(CC1)CC2 chembl_34 6.0 6.0 6.0 fungi +ULFFXYOZLSLBAG-UHFFFAOYSA-N CCCCCCCCCCCC[N+]12CC[N+](Cc3ccccc3C[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 chembl_34 6.0 6.0 6.0 fungi +FAWYNKUYFGJPBV-UHFFFAOYSA-N CCCCCCCCCCCC[N+]12CC[N+](Cc3cccc(C[N+]45CC[N+](CCCCCCCCCCCC)(CC4)CC5)c3)(CC1)CC2 chembl_34 6.0 6.0 5.0 gram-positive +DRQJUIBLEVVNBF-UHFFFAOYSA-N CCCCCCCCCCCC[N+]12CC[N+](Cc3ccc(C[N+]45CC[N+](CCCCCCCCCCCC)(CC4)CC5)cc3)(CC1)CC2 chembl_34 6.0 6.0 5.0 gram-positive +MLRGRFQAIDUOIM-UHFFFAOYSA-N CC(C)CCOc1cc(C(=O)NCCc2ccccc2)cc2ccccc12 chembl_34 5.0 [] [] [] gram-negative +FXLRFBQQJDVLSG-UHFFFAOYSA-N NC(=O)c1cc(OCCNC2CCCCC2)c2ccccc2c1 chembl_34 5.0 [] [] [] gram-negative +GXCNAPGUQAQGDW-UHFFFAOYSA-N CC(C)NCCOc1cc(C(N)=O)cc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +MJTHHDJVDFGVPK-UHFFFAOYSA-N C#CCNC(=O)c1cc(OCCC(C)C)c2ccccc2c1 chembl_34 4.0 [] [] [] gram-negative +LBBPRIBBAGFAKQ-UHFFFAOYSA-N CC(C)CCOc1cc(C(=O)NC2CCCCC2)cc2ccccc12 chembl_34 5.0 [] [] [] gram-negative +CRSQYDGMSHZUIG-UHFFFAOYSA-N CCCNC(=O)c1cc(OCCC(C)C)c2ccccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HYKUBDZSVBQKGX-UHFFFAOYSA-N O=C(NCc1ccccc1)c1cc(OCc2ccccc2)c2ccccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DHBVSPLWQWVNGI-UHFFFAOYSA-N CCCCCCNC(=O)c1cc(OCc2ccccc2)c2ccccc2c1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +JAESJYKEILNFGD-UHFFFAOYSA-N O=C(NC1CCCCC1)c1cc(OCc2ccccc2)c2ccccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KFKWOKBFJIYJRM-UHFFFAOYSA-N O=C(Nc1ccccc1C(F)(F)F)c1cc(OCc2ccccc2)c2ccccc2c1 chembl_34 5.0 [] [] [] gram-negative +LZRSLPLPRRAXAW-UHFFFAOYSA-N NC(=O)c1cc(OCCNCc2ccco2)c2ccccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RXBJONJVZSRKHZ-UHFFFAOYSA-N NC(=O)c1cc(OCCNCc2ccc(O)cc2)c2ccccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PHABYSUAKGJEEY-UHFFFAOYSA-N NC(=O)c1cc(OCCSc2nc3ccccc3[nH]2)c2ccccc2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DJFSZUXDEUPXBJ-UHFFFAOYSA-N NC(=O)c1cc(OCCOc2ccccc2N)c2ccccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SBABINSZRRJSTH-UHFFFAOYSA-N NC(=O)c1cc(OCCN2CCN(c3ccccc3)CC2)c2ccccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +LYHXZAPYBALSNV-UHFFFAOYSA-N CC(C)CCOc1cc(C(=O)NCc2ccccc2Cl)cc2ccccc12 chembl_34 4.0 [] [] [] gram-negative +LWUCRZGKWOCVPO-UHFFFAOYSA-N CC(C)CCOc1cc(C(=O)Nc2ccccc2C(F)(F)F)cc2ccccc12 chembl_34 4.0 [] [] [] gram-negative +PHYOZYHPGIDHOS-UHFFFAOYSA-N COc1ccc(CNC(=O)c2cc(OCCC(C)C)c3ccccc3c2)cc1 chembl_34 4.0 [] [] [] gram-negative +IVLHICDRGQCDOH-UHFFFAOYSA-N CC(C)CCOc1cc(C(=O)NCc2ccco2)cc2ccccc12 chembl_34 4.0 [] [] [] gram-negative +UGIBWYHFNLRSGV-UHFFFAOYSA-N CC(C)CCOc1cc(C(=O)NCc2ccccc2)cc2ccccc12 chembl_34 4.0 ['Isoquinoline alkaloids', 'Phenylalanine-derived alkaloids'] ['Tyrosine alkaloids', 'Pseudoalkaloids'] ['Alkaloids'] gram-negative +XYTHAFLWBZDQOK-UHFFFAOYSA-N COc1ccc(CNC(=O)c2cc(OCc3ccccc3)c3ccccc3c2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +JOZDMNNMFYZNNW-UHFFFAOYSA-N O=C(Nc1ccccc1)c1cc(OCc2ccccc2)c2ccccc2c1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FAGSHZNDXIACNQ-UHFFFAOYSA-N O=C(NCc1ccccc1Cl)c1cc(OCc2ccccc2)c2ccccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PQZSSQSOMCFMGW-UHFFFAOYSA-N O=C(NCc1ccco1)c1cc(OCc2ccccc2)c2ccccc2c1 chembl_34 5.0 [] [] [] gram-negative +VNOWSGMBAGCVQY-UHFFFAOYSA-N CCCNC(=O)c1cc(OCc2ccccc2)c2ccccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WYGDCFSICFXWMR-PSRQVIEBSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)O chembl_34 6.0 6.0 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KSAJQCYAQACESC-DBDOGZGPSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(Cc6cn(CCCCCCCCCCCCO[C@@H]7[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](N)[C@H]8O)[C@H](N)C[C@H](N)[C@H]7O[C@H]7O[C@H](CN)[C@@H](O)C[C@H]7N)nn6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZIIBDQWZGAAJHG-XLUSPJDYSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(Cc6cn(CCCCO[C@@H]7[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](N)[C@H]8O)[C@H](N)C[C@H](N)[C@H]7O[C@H]7O[C@H](CN)[C@@H](O)C[C@H]7N)nn6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 4.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QQUXQTUGMUERGY-FAIHEKQNSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(Cc6cn(CCCCCCO[C@@H]7[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](N)[C@H]8O)[C@H](N)C[C@H](N)[C@H]7O[C@H]7O[C@H](CN)[C@@H](O)C[C@H]7N)nn6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GAAGEZORRRUOOU-LJAQVGFWSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +NZKBMQSJJJWRRZ-HEVIKAOCSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GZAUASMXDAVSSE-PMERELPUSA-N CCCCCCCCCCCCCCCCNC(=O)CN(C[C@@H](N)CCCCN)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JKLXJAFAASMJOG-PXLJZGITSA-N CCCCCCCCCCCCCCCCNC(=O)CN(C[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DLLJCAGRWJQDEC-KYJUHHDHSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +TYTIRKHUFHUKGR-ACHIHNKUSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +GVQQEXNDKBPPBJ-ZPGRZCPFSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OVYVHTWQUGGHQR-MJPWBCPGSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GWKXWRUEZGZVTM-QQVWZEJNSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MATMQGYNBQVQQP-LCALOIESSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XKSZJTQIZHUMGA-HPZFVNCBSA-N CC[C@H](C)CC/C=C/C=C(\C)[C@@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O chembl_34 7.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +UJLFRJFJTPPIOK-JPWNLYTBSA-N CCC(O)/C=C/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@@H](O)[C@@]3(OCc4cc(O)cc(O)c43)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O chembl_34 7.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +UJLFRJFJTPPIOK-RZGJRGQUSA-N CCC(O)/C=C/C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@@H](O)[C@@]3(OCc4cc(O)cc(O)c43)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O chembl_34 7.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +DPVWBQZOSHCQTG-NVTMJBNDSA-N CCCCC/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@@H](O)[C@@]3(OCc4cc(O)cc(O)c43)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O chembl_34 7.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +SNVRKOMEINMTME-HUGRHULNSA-N CCC/C=C/C=C/[C@@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/C=C\CCCCC)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c32)[C@@H]1O chembl_34 7.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +BDOZTYIDUBPMOD-QUTNYPQJSA-N CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](CCCN)NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SFXVRNRSRKABOY-FXQYFLPCSA-N CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C chembl_34 6.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +KOYOPIKZUCOWJM-UHFFFAOYSA-N COc1ccc2c(Cc3ccc(C(C)(C)C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 chembl_34 6.0 fungi +WYZWZEOGROVVHK-GTMNPGAYSA-N C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 chembl_34 6.0 ['Zearalenones'] ['Macrolides'] ['Polyketides'] fungi +ZMCYRZZCGACMOH-UHFFFAOYSA-N O=C(Nc1c(F)cccc1F)OCCCN1CCN(c2nc3ccccc3s2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +KTRKQRBUGXPECI-UIGQOAQHSA-N CCCCCCCC[C@@H](C)[C@@H]1OC[C@H](CO)NC(=O)[C@H](C(=O)c2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +UBRCVGQLTJSHIP-WOJBJXKFSA-N O=C(Nc1c(O)c2ccccc2oc1=O)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +WYHGVXYOQWYOQA-WHRQVDIESA-N C=C1[C@@H]2C[C@@H]3[C@H](C(C)C)[C@@H](OC(=O)CC(C)(O)CC(C)CC)C[C@@]3(C)C[C@H]2/C(C)=C\C[C@@H]2[C@@H](C)OC(=O)[C@H](O)[C@]12O chembl_34 6.0 [] [] ['Terpenoids'] fungi +FTIRHIZWFDHANM-UHFFFAOYSA-N CCCC(C)Oc1cccc(NC(=O)c2cccnc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FNJKYKKOUMSJFT-UHFFFAOYSA-N Nc1ccccc1C(=O)OCC#CCOC(=O)c1ccccc1N chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JNQHDEHVHXLCAL-UHFFFAOYSA-N COc1ccc(NC(=O)COc2cccc(OCC(C)C)c2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZXSPAFZIRPOCRZ-FBFNWGNUSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +PKOFSQNBHXRVDF-FWDZIHJBSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@@H](C)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KQMMELKFURFKHE-BHJVXSBISA-N CCCC(NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UHKKKYZQFQKDRC-XKZLPGLHSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZDSAILYUAITBJS-FVWNJDPFSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JRYYPGRGZBRRME-DLUMPMLVSA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GEKCKXZXIRSJKP-CUKIGTACSA-N CCC(N)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VKNXXYAESCEOIS-KFZAIYOSSA-N CCCCC(N)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GHFSCLVMNYRWQP-VWWYUBIBSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +KTJVMZOMGLTFEK-NAISLTENSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +LBQHWKXYCPTTPS-CFUOYWMPSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UWKREYDWLMOEEQ-YYGIDMFXSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](N)C(C)C)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +NNBAAQACXFIWQJ-SZKDQXIBSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)CN)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +HJYAHPUOQVTGHV-BKIAHZASSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](N)CCSC)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +FYTQCODELWEUGB-OHUBKANTSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H](C)N)C(=O)O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +HYAKPANXJZCBNO-FLPLZLMWSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(=O)O chembl_34 8.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +VSUSASFWJXJECO-YZTXJBFFSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 8.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZBQNQDDSOUGHLH-LBIOOTAKSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](CNC(=O)/C=C/C(=O)OC)N[C@@H](CCSC)C(N)=O)C(=O)O chembl_34 8.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GZTPBFDFZUTCRA-KTPAQCIISA-N COC(=O)/C=C/C(=O)NC[C@H](N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O)C(=O)O chembl_34 8.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +XFWCCOJZJYSPPG-BCGIRQKWSA-N CCCC(NC(=O)C(CCC)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O)C(=O)O chembl_34 8.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +BTBXXLPAKSORQD-QDCQEWKOSA-N CCCC(NC(=O)CN(C)[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O)C(=O)O chembl_34 8.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +SKMXDMJFGLMXFK-LBIOOTAKSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 8.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JQGUAOOUMAAOSW-PXYAPMMASA-N COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)O chembl_34 8.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +IFGGIZHNGBIWMV-BKPPUPKMSA-N CCCC(NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(N)=O chembl_34 8.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZYFSWANDYNKYEL-DFIDTIBPSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCSC)C(N)=O chembl_34 8.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +QSFBSCBZOWHSIR-PXYAPMMASA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(N)=O chembl_34 8.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +AYQKATWABFCAFH-DFIDTIBPSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCSC)C(=O)O chembl_34 8.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WNEPNOVMWKMIOG-GRZPXJOKSA-N CCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O chembl_34 8.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +NUVANKUMJSHXOX-DOTIVOPXSA-N COC(=O)/C=C/C(=O)NC[C@H](NC(=O)CN(CCOC(C)=O)CCOC(C)=O)C(=O)OCOC(=O)Cc1ccccc1.Cl chembl_34 5.0 [] [] ['Amino acids and Peptides'] fungi +SAMOTEBVESGLLC-LXGUWJNJSA-N COP(=O)(OC)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)CO chembl_34 4.0 [] [] [] fungi +ZABBVUUUSLWOOD-LXGUWJNJSA-N CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CS(=O)(=O)O chembl_34 3.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] fungi +NWTSMUZVTHMKIP-SLPGGIOYSA-N N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CS(=O)(=O)O chembl_34 3.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] fungi +RIJKBJVQFJEBOW-RTRLPJTCSA-N CC(=O)N[C@H]1C(O)O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H]1O chembl_34 3.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] fungi +MVXBKKVRCXUSLH-IVMDWMLBSA-N N[C@H]1C(O)O[C@H](CS(=O)(=O)O)[C@@H](O)[C@@H]1O chembl_34 3.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] fungi +JSBUKGAJQOVJAQ-PEWRNMNXSA-N CCC/C=C/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@H](O)/C=C/C=C/C=C/CCC)[C@@H](O)[C@@]3(OCc4cc(O)cc(O)c43)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O chembl_34 7.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +DHUXXSNMRRWBSK-NSHDSACASA-N COC(=O)[C@]1(O)C=Cc2cnc(C(N)=O)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BVBSYMKMIMSOFB-SECBINFHSA-N CO[C@@H]1CC(=O)c2cc(C(N)=O)ncc21 chembl_34 5.0 5.0 [] [] [] gram-positive +MMJBMCIQWDIWCY-UHFFFAOYSA-N NC(=O)c1cc2c(cn1)CCC2=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VJJPUSNTGOMMGY-MRVIYFEKSA-N COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O chembl_34 4.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +HARZMLUWPOFDHZ-UHFFFAOYSA-N O=[N+]([O-])c1cccc2nc3ccccc3c(NCCO)c12 chembl_34 4.0 4.0 4.0 fungi +HTYYUAULNMXRJR-UHFFFAOYSA-N Cc1ccc([N+](=O)[O-])c2c(NCCO)c3ccccc3nc12 chembl_34 4.0 4.0 4.0 fungi +OABKNXPPQWGEBD-UHFFFAOYSA-N O=c1c2cc(O)c(O)c(O)c2[nH]c2cc(O)cc(O)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GAADUCVXTHKSFD-YOFVTTMZSA-N CC(C)CCOc1ccc(-c2ccc(OCc3cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n4cc(CC5CCCCC5)nn4)nn3)cc2)cc1.Cl.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ODUVVRBUGWURGM-YOFVTTMZSA-N CC(C)CCOc1cccc(-c2ccc(OCc3cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n4cc(CC5CCCCC5)nn4)nn3)cc2)c1.Cl.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CHMWYIYGDWCAQH-NOCSFTLLSA-N CC(C)CCOc1ccccc1-c1ccc(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n3cc(CC4CCCCC4)nn3)nn2)cc1.Cl.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GYSFZZJOWAYLKM-YOFVTTMZSA-N CC(C)CCOc1ccc(-c2cccc(OCc3cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n4cc(CC5CCCCC5)nn4)nn3)c2)cc1.Cl.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PPPWBCJSCOXSGQ-YOFVTTMZSA-N CC(C)CCOc1cccc(-c2cccc(OCc3cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n4cc(CC5CCCCC5)nn4)nn3)c2)c1.Cl.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OTWJGRBLZQMEHK-NOCSFTLLSA-N CC(C)CCOc1ccccc1-c1cccc(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n3cc(CC4CCCCC4)nn3)nn2)c1.Cl.Cl chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PNPBHRNRNFKGDT-NOCSFTLLSA-N CC(C)CCOc1ccc(-c2ccccc2OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n3cc(CC4CCCCC4)nn3)nn2)cc1.Cl.Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NJCXXKVGTKSEPV-NOCSFTLLSA-N CC(C)CCOc1cccc(-c2ccccc2OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)n3cc(CC4CCCCC4)nn3)nn2)c1.Cl.Cl chembl_34 6.0 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XNSGPWKYLNDYLS-UHFFFAOYSA-N CC(C)(C)c1ccc(CC(N)C(=O)NC(CCCNC(=N)N)C(=O)Nc2cc(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)Cc3ccc(C(C)(C)C)cc3)cc(C(N)=O)c2)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +OMHUIMQHFGRDSR-DFSSQFLBSA-N CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FNJLRXFLCGPFAG-LQJZCPKCSA-N CCCCCCCCCCCC(=O)N(CCCCCCNC(=O)[C@@H](N)CCCCN)CCCCCCNC(=O)[C@@H](N)CCCCN chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XUEFGIPBUNOEHI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1OC2C3CC(C2O1)C(C(=O)NCCNC(=N)N)C3C(=O)NCCNC(=N)N.Cl.Cl chembl_34 6.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +XHXRDHIVYNFSJE-NHDPSOOVSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C\c1ccc(Br)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +FWZCQVDRIUGJMT-NHDPSOOVSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C\c1ccc(F)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XZGMAAFMIJJKTK-JAIQZWGSSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C\c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 5.0 gram-positive +VJMWIZRFIMKMGE-MTJSOVHGSA-N COc1ccccc1/C=N\n1c(S)nnc1-c1sc(-c2ccccc2)nc1C chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +MFTLDZAWOFXWFC-MTJSOVHGSA-N COc1cccc(/C=N\n2c(S)nnc2-c2sc(-c3ccccc3)nc2C)c1 chembl_34 5.5 5.5 [] [] ['Alkaloids'] gram-positive +MIPKGYJBYUQHFM-ZDLGFXPLSA-N Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C\c1cccs1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +RDDQKKOCFAHADF-IWIPYMOSSA-N CCN(CC)c1ccc(/C=N\n2c(S)nnc2-c2sc(-c3ccccc3)nc2C)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +RPNSOGVNGVOJOH-UHFFFAOYSA-N Cc1sc(-c2cccc(-c3csc(-c4ccccc4)n3)c2)nc1-c1ccccc1 chembl_34 4.0 ['Pyridine alkaloids', 'Thiazole alkaloids'] ['Nicotinic acid alkaloids', 'Serine alkaloids'] ['Alkaloids'] gram-positive +DKYNWTKBVNMLSI-UHFFFAOYSA-N c1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1 chembl_34 4.0 [] [] [] gram-positive +FOLLTYDHJGUQHO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1 chembl_34 4.0 gram-positive +YPPDGBCPPJTNEM-UHFFFAOYSA-N COc1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1 chembl_34 4.0 ['Thiazole alkaloids'] ['Serine alkaloids'] ['Alkaloids'] gram-positive +NGLJTUAIZBKINM-UHFFFAOYSA-N N#Cc1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BXKLSYUWCBKPKN-UHFFFAOYSA-N c1ccc(-c2nc(-c3cccc(-c4nc(-c5cccc6ccccc56)cs4)c3)cs2)cc1 chembl_34 5.0 [] [] [] gram-positive +IIXUERRYFJFIQW-UHFFFAOYSA-N NC(=O)c1cc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)ccc1O chembl_34 4.0 ['Thiazole alkaloids'] ['Serine alkaloids'] ['Alkaloids'] gram-positive +NVRFXTWIBJOHMR-UHFFFAOYSA-N Clc1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1 chembl_34 5.0 [] [] [] gram-positive +XBXFEZNKDQGFHC-UHFFFAOYSA-N NCCn1cc(-c2nc(-c3c[nH]c4ccccc34)cs2)c2ccccc21 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FIFWCMGXERRGOD-UHFFFAOYSA-N NCCn1cc(-c2nc(-c3c[nH]c4ccccc34)cs2)c2cc(Br)ccc21 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WOJWOPROGWXKKA-UHFFFAOYSA-N NCCn1cc(-c2nc(-c3c[nH]c4ccccc34)cs2)c2cc(F)ccc21 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NKGJIGYBINJJCS-UHFFFAOYSA-N Cn1cc(-c2csc(-c3cn(CCN)c4ccc(F)cc34)n2)c2ccccc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KNFHUMSWFVTUHF-UHFFFAOYSA-N COCCn1cc(-c2nc(-c3c[nH]c4ccccc34)cs2)c2cc(Br)ccc21 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OVNFNIWPSDNFRN-UHFFFAOYSA-N COCCn1cc(-c2nc(-c3cn(C)c4ccccc34)cs2)c2cc(Br)ccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NLTSTDRDPDPXOZ-UHFFFAOYSA-N O=C(Cc1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1 chembl_34 5.5 [] [] [] gram-negative +GBXXBJKAPASJML-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)Nc1ccc(Cc2nc3ccccc3s2)cc1 chembl_34 6.0 [] [] [] gram-negative +QFSMPNYGZXOVGV-UHFFFAOYSA-N O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(F)cc1 chembl_34 6.0 [] [] [] gram-negative +VTORPXIWXWWIDI-UHFFFAOYSA-N O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(Br)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BMBGYHCFPMBENR-UHFFFAOYSA-N O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc([N+](=O)[O-])cc1 chembl_34 5.5 gram-negative +WWVUDDPJISWSJR-UHFFFAOYSA-N CCc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +BYGVLSIHAYJCKS-UHFFFAOYSA-N O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccccc1 chembl_34 6.0 [] [] [] gram-negative +FQKPZEPKNWPBFW-UHFFFAOYSA-N O=C(CCCCc1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BMHFYKFUMFQHOX-UHFFFAOYSA-N O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NDTDDFOMIVDZMX-UHFFFAOYSA-N CCCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 chembl_34 5.0 [] [] [] gram-negative +GQFSLDZDCZLGNA-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2cc(-c3cc4ccccc4[nH]3)n(-c3nc(-c4ccc(F)cc4)cs3)n2)cc1 chembl_34 5.0 5.0 gram-positive +VWNJAADJGFWZCM-UHFFFAOYSA-N Fc1ccc(-c2csc(-n3nc(-c4ccc(F)cc4)cc3-c3cc4ccccc4[nH]3)n2)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +JQEIBHINERRBED-IBBHUPRXSA-N Cc1ccc(-c2csc(N/N=C/c3cn(-c4nc5ccccc5s4)nc3-c3cc4ccccc4oc3=O)n2)cc1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WTUGOQDCJBHSFR-IBBHUPRXSA-N COc1ccc(-c2csc(N/N=C/c3cn(-c4nc5ccccc5s4)nc3-c3cc4ccccc4oc3=O)n2)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QBXSJLMKRSFYGF-ODNPBWNPSA-N O=c1oc2ccccc2cc1-c1nn(-c2nc3ccccc3s2)cc1/C=N/Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AERHCLITIHGRRW-XAZZYMPDSA-N O=c1oc2ccccc2cc1-c1nn(-c2nc3ccccc3s2)cc1/C=N/Nc1nc(-c2ccc(Br)cc2)cs1 chembl_34 5.0 5.0 [] [] [] gram-positive +AIUOQIFVVWQING-YSYOEVFLSA-N O=c1oc2ccc3ccccc3c2cc1-c1csc(N/N=C/c2cn(-c3nc4ccccc4s3)nc2-c2cc3ccccc3oc2=O)n1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GXDZDKDNXHQTMY-HBHSWBPBSA-N O=c1oc2c(Br)cccc2cc1-c1csc(N/N=C/c2cn(-c3nc4ccccc4s3)nc2-c2cc3ccccc3oc2=O)n1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +URQYFSMSIGSBDP-JAVXJAORSA-N O=c1oc2c(Br)cc(Br)cc2cc1-c1csc(N/N=C/c2cn(-c3nc4ccccc4s3)nc2-c2cc3ccccc3oc2=O)n1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KLHQGPJEYJAFOX-UHFFFAOYSA-N FC(F)(F)c1ccc2nc(S)sc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QPOZGXKWWKLJDK-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(S)sc2c1 chembl_34 5.0 gram-positive +QXVALAXNIOWYJU-UHFFFAOYSA-N O=C(Nc1nc2ccccc2s1)c1sc2cc([N+](=O)[O-])ccc2c1Cl chembl_34 5.0 gram-positive +XBJTXHQBHDKUHM-UHFFFAOYSA-N Nc1ccc2c(Cl)c(C(=O)Nc3nc4ccccc4s3)sc2c1 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZPROOAZHVHAOBQ-UHFFFAOYSA-N Cl.Nc1ccc2c(Cl)c(C(=O)Nc3nc4ccccc4s3)sc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OYFXNTKNZRLGRU-UHFFFAOYSA-N Cl.Nc1ccc2sc(NC(=O)c3sc4ccccc4c3Cl)nc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WWYXMKLUBUKBLT-UHFFFAOYSA-N Cl.Cl.Nc1ccc2sc(NC(=O)c3sc4cc(N)ccc4c3Cl)nc2c1 chembl_34 5.0 [] [] [] gram-positive +HLZJBJVEFJBHRN-QOMWVZHYSA-N O=C(NN1C(=O)/C(=C/c2ccccc2)SC1c1ccccc1)c1ccc(-c2ccccc2)cc1 chembl_34 5.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WOWWVXKGKKGDOF-XHPQRKPJSA-N O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1c1ccccc1)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 5.5 gram-positive +DBAMYRBBYFTUPV-XHPQRKPJSA-N O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1c1ccccc1)c1ccc(-c2ccccc2)cc1 chembl_34 5.5 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PZCWLRHRDZXOII-XHPQRKPJSA-N O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)SC1c1ccccc1)c1ccc(-c2ccccc2)cc1 chembl_34 5.5 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SHIYDCIMFWSHBS-OOAXWGSJSA-N COc1cccc(/C=C2\SC(c3ccccc3)N(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 chembl_34 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VVNPPUGMTJPKLG-ITYLOYPMSA-N O=C(NN1C(=O)/C(=C/c2ccccc2)SC1c1cccc(Br)c1)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PGIIPOQXURVTNU-ONUIUJJFSA-N O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1c1cccc(Br)c1)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 6.0 gram-positive +IDKIJAYKKFAFSG-ONUIUJJFSA-N O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1c1cccc(Br)c1)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YWJXHDFJZBEGTI-ONUIUJJFSA-N O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)SC1c1cccc(Br)c1)c1ccc(-c2ccccc2)cc1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MDWYIPBUWCMXBL-IMRQLAEWSA-N COc1ccc(/C=C2\SC(c3cccc(Br)c3)N(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 chembl_34 6.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LJBWVUUYEARNKA-ITYLOYPMSA-N O=C(NN1C(=O)/C(=C/c2ccccc2)SC1c1cccc(F)c1)c1ccc(-c2ccccc2)cc1 chembl_34 5.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SJGWAIDENMQASA-ONUIUJJFSA-N O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1c1cccc(F)c1)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 5.5 gram-negative +WSKAFYMUPAIXSM-KRWDZBQOSA-N COc1ccc(-c2n[nH]c(N3C(=O)CS[C@H]3c3ccc(Cl)cc3)n2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZCDOJUBFLUFJPE-KRWDZBQOSA-N COc1ccc(-c2n[nH]c(N3C(=O)CS[C@H]3c3ccc(F)cc3)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CVMWIYVBHLLQIC-KRWDZBQOSA-N COc1ccc(-c2n[nH]c(N3C(=O)CS[C@H]3c3ccc([N+](=O)[O-])cc3)n2)cc1 chembl_34 5.0 4.0 gram-positive +ZULJDVCYOWERCZ-SFHVURJKSA-N COc1ccc(-c2n[nH]c(N3C(=O)CS[C@H]3c3ccc(OC)cc3)n2)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +MVOQBRRGBMZUPZ-SFHVURJKSA-N COc1ccc(-c2n[nH]c(N3C(=O)CS[C@H]3c3ccc(C)cc3)n2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ZYXCZVOBYHZGJK-UHFFFAOYSA-N O=C(CNC(=O)c1ccccc1)NN1C(=O)CSC1c1ccccc1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +RDXPIONKYBRUBA-UHFFFAOYSA-N O=C(CNC(=O)c1ccccc1)NN1C(=O)CSC1c1ccc(Br)cc1 chembl_34 4.5 5.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-negative +WMGGBFIIILPCOD-UHFFFAOYSA-N O=C(CNC(=O)c1ccccc1)NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1 chembl_34 5.0 5.0 gram-positive +PWOYMHYGUKMRLZ-UHFFFAOYSA-N CCN(CC)c1ccc(C2SCC(=O)N2NC(=O)CNC(=O)c2ccccc2)cc1 chembl_34 5.0 6.0 [] [] ['Amino acids and Peptides'] gram-negative +AGPVGFCFSLDKHF-UHFFFAOYSA-N Cc1ccc(C2SCC(=O)N2NC(=O)CNC(=O)c2ccccc2)cc1 chembl_34 5.0 5.0 [] ['Peptide alkaloids'] ['Amino acids and Peptides'] gram-positive +LJJCCSNIVKGXTF-ZJQDFRHKSA-N CNC[C@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)O chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IOIYYPGNPYQRKU-LJQANCHMSA-N O=C(CO[C@H](Cn1ccnn1)c1ccc(C#Cc2ccccc2)cc1)NO chembl_34 6.0 gram-negative +XATIKQNQLFNGQX-RUZDIDTESA-N O=C(CO[C@H](Cn1cc(-c2ccccc2)nn1)c1ccc(C#Cc2ccccc2)cc1)NO chembl_34 7.0 gram-negative +XATIKQNQLFNGQX-VWLOTQADSA-N O=C(CO[C@@H](Cn1cc(-c2ccccc2)nn1)c1ccc(C#Cc2ccccc2)cc1)NO chembl_34 4.0 gram-negative +CJKWHSNYUZMEPT-XMMPIXPASA-N O=C(CO[C@H](Cn1cc(-c2ccccc2)nn1)c1ccc(OCc2ccccc2)cc1)NO chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +URSINPUQTHMJKO-RUZDIDTESA-N O=C(CO[C@H](Cn1nncc1-c1ccccc1)c1ccc(C#Cc2ccccc2)cc1)NO chembl_34 5.0 gram-negative +SQJZYNNXBAGEOZ-HXUWFJFHSA-N O=C(CO[C@H](Cn1cc(CO)nn1)c1ccc(C#Cc2ccccc2)cc1)NO chembl_34 5.0 gram-negative +BMZSWEXEGMIYOC-HXUWFJFHSA-N O=C(CO[C@H](Cn1nncc1CO)c1ccc(C#Cc2ccccc2)cc1)NO chembl_34 6.0 gram-negative +TUDHZAYBRVJBOP-QGZVFWFLSA-N O=C(CO[C@H](CO)c1ccc(C#Cc2ccccc2)cc1)NO chembl_34, spark 4.75 gram-negative +TUDHZAYBRVJBOP-KRWDZBQOSA-N O=C(CO[C@@H](CO)c1ccc(C#Cc2ccccc2)cc1)NO chembl_34, spark 4.0 gram-negative +XOFUALCAHMHEHU-KWOIXVLLSA-N COc1ccc([C@H]2SS[C@@]34C[C@]56O[C@H]5C=C[C@@H](O)[C@@H]6ON3C(=O)[C@@H]2N(C)C4=O)c(O)c1OC chembl_34 5.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +XKVHKIVWBXVKJH-UHFFFAOYSA-N CCC(=O)c1c(O)cc(CC)oc1=O chembl_34 4.0 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +FORCJYISAYUXBW-UHFFFAOYSA-N CCCc1c(O)cc(CC)oc1=O chembl_34 4.0 5.5 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +LCGUTDSWKMOECK-JSGCOSHPSA-N O=C1O[C@@H](CO)[C@@H]2COc3cc(N4CCSCC4)c(F)cc3N12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KLQWGHDXAZMPOS-JSGCOSHPSA-N NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12 chembl_34 7.5 [] [] ['Alkaloids'] acid-fast +WZAVWVAEARSISR-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12 chembl_34 7.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IFLSGSATMBMWAK-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCSCC4)cc3OC[C@@H]12 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LHARJGKGMKEZJK-ZFWWWQNUSA-N CS(=O)(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PSVAKTONWDKUCX-RDJZCZTQSA-N CC(C)C(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GOVVXNATALQJIH-RDJZCZTQSA-N O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12)C1CC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +PVTJUGZWCAGPNZ-WMZOPIPTSA-N O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12)C1CCC1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +WMXFQVJQWMMKSO-HKUYNNGSSA-N O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12)c1ccncc1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ACFOBAKPURNRQZ-WMZOPIPTSA-N O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12)c1cnccn1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +XSIIQZMXWATCNL-ZFWWWQNUSA-N COC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12 chembl_34 8.0 ['Aspidosperma-Iboga hybrid type (Vinca alkaloids)'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QCJUJFIZULQGMX-HOCLYGCPSA-N O=C1O[C@@H](CNc2ccon2)[C@@H]2COc3cc(N4CCSCC4)c(F)cc3N12 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +AXURRJBABITMAE-HOCLYGCPSA-N O=C1O[C@@H](Cn2ccnn2)[C@@H]2COc3cc(N4CCSCC4)c(F)cc3N12 chembl_34 7.0 ['Aspidosperma-Iboga hybrid type (Vinca alkaloids)'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +UFTVOMJUPDTFGK-WMZOPIPTSA-N CC(=O)N(C[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12)C(C)=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VAHHTVDBPTWHLH-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC[S+]([O-])CC4)cc3OC[C@@H]12 chembl_34 6.0 acid-fast +CZHWFRHYGAOASG-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCS(=O)(=O)CC4)cc3OC[C@@H]12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JECADLMKMMKVOO-XCLBFWBUSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BOMYKWCMSBVBHU-JJIXEQETSA-N COC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YQVAZOCFOGBTJN-OVCHONMVSA-N CC(C)C(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12 chembl_34 6.0 ['Tropane alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] acid-fast +IJLQUXSVGGYPBF-OVCHONMVSA-N O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12)C1CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZXJNWVJUJAXYRF-GUBQMWQZSA-N O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12)C1CCC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AKIVRDXSWIRZIQ-PGRUHTEZSA-N O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4C5CCC4CSC5)cc3OC[C@@H]12)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MDVIXIHTSSUKTC-XCLBFWBUSA-N O=C1O[C@@H](CNc2ccon2)[C@@H]2COc3cc(N4C5CCC4CSC5)c(F)cc3N12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AWESNORIMQANRL-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCOCC4)cc3OC[C@@H]12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IEWFLFWZJRNVIB-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCC(F)(F)CC4)cc3OC[C@@H]12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RHVGRSOYMFXGOW-HOCLYGCPSA-N CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YZHDAKZJIRUBOR-RDJZCZTQSA-N O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12)C1CC1 chembl_34 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IQLVANAWNPSJBI-WMZOPIPTSA-N O=C(NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12)C1CCC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +QCZNYCISINUYSU-UHFFFAOYSA-N CCCCCCCCCCN1c2ccccc2C(=O)N(O)C1c1ccccc1O chembl_34 4.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OZIPACIYJXMBER-UHFFFAOYSA-N O=C1c2ccccc2N(Cc2cccc(Cl)c2)C(c2ccccc2O)N1O chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +NWQISSNHRDDWRM-FDJABWOBSA-N CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H]([C@@H](C)NC)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.O=S(=O)(O)O chembl_34 6.5 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +DKUPALRVSXGBGZ-UHFFFAOYSA-N COc1ccc(Cc2cocc2Cc2ccc(O)cc2)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VHKVZXADUGCDIP-UHFFFAOYSA-N COc1ccc(Cc2cocc2Cc2ccccc2O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MOHUYINNWXRNSX-UHFFFAOYSA-N Oc1ccc(Cc2cocc2Cc2ccc(O)cc2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QCAIBXFIXGVDDA-UHFFFAOYSA-N Oc1ccc(Cc2cocc2Cc2ccccc2O)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AYPUXZWCFWDZHA-URJMJNIYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4cnc(Cl)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +DLAQLRQZAUHDIR-JMARIOKQSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4cnc(C#N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.0 fungi +VLGHJBOPVQKNDV-URJMJNIYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4Cl)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +NOXFNMKMYNFMIA-JMARIOKQSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C#N)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 fungi +WDTKHJGPDXXFDT-URJMJNIYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4cnnc4Cl)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 4.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +NYGFRNOSPIEOTC-JMARIOKQSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4cnnc4C#N)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.0 fungi +JRJJPBHHOKSHNF-OGMJPLDZSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4cncn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +OJOWXUYWEWWHHQ-URJMJNIYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4Br)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +JKOXWVVSMJJQFI-URJMJNIYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4I)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +TTZKFJSFBKAUCO-URJMJNIYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4N)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +RMNLXMTXUCDJHX-JKFLFRLRSA-N COC(=O)c1ncnn1[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +CDJMAQWDFHJQOO-IPHPNYCOSA-N CCSc1ncnn1[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +WEPUCIKFJHYLCD-IPHPNYCOSA-N CCS(=O)(=O)c1ncnn1[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 5.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +ABHALORWORCHOE-URJMJNIYSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4S(N)(=O)=O)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +PQBCWQBNQJBRER-JKFLFRLRSA-N CNC(=O)c1ncnn1[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +KRMNFIHPCLBRBU-HMCXNYLGSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C(=O)N(C)C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +KQHHVIQFDFGHQU-HMCXNYLGSA-N CCNC(=O)c1ncnn1[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +PFZAGZHFHFDGPI-WQMVXSHDSA-N CCCNC(=O)c1ncnn1[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 5.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +HZORPZDBMQIMDU-WQMVXSHDSA-N CC(C)NC(=O)c1ncnn1[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N)C(C)C chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +KYQONGRNOXNQPC-VPETZNNDSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C(=O)NC4CC4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +ZWMJFSGAKZOZHX-JKFLFRLRSA-N CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2C(N)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +XHOCMRBORVCFAB-HMCXNYLGSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@@](C)(C(C)C)N(C)C)[C@H](n4ncnc4C(N)=O)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 5.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +JWJXHOUCJRRLLT-HMCXNYLGSA-N CCN[C@@](C)(CO[C@H]1[C@H](n2ncnc2C(N)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +MYCLPZIMIABVCK-WQMVXSHDSA-N CCCN[C@@](C)(CO[C@H]1[C@H](n2ncnc2C(N)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)C(C)C chembl_34 5.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +JTRWNXPGXGBNLH-WOYUVCDMSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@H](N)C(C)(C)C)[C@H](n4ncnc4C(N)=O)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +SBOWFTBCBBACFO-MIFJZEKZSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)(C)C)[C@H](n4ncnc4C(N)=O)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.5 [] ['Triterpenoids'] ['Terpenoids'] fungi +SXCIYQSUCWGYBP-SGEFXBIPSA-N CCC(N)(CC)CO[C@H]1[C@H](n2ncnc2C(N)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +UNZRPXFOLLKJLS-YEZBNKGJSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OCC4(N)CCCCC4)[C@H](n4ncnc4C(N)=O)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] fungi +ABWQFQKIMHJJGB-SGEFXBIPSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OCC4(N)CCOCC4)[C@H](n4ncnc4C(N)=O)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.5 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DLKILYUPRLHWFK-CBPQZJGSSA-N CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C(N)=O)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O chembl_34 6.0 [] ['Triterpenoids'] ['Terpenoids'] fungi +TWIPMYXQAAYOMT-UHFFFAOYSA-N CCCn1c2ccccc2c2c(OCC(O)CN(C)C)cccc21 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WTROEZMLKOGKEE-UHFFFAOYSA-N CCCCCn1c2ccccc2c2c(OCC(O)CN(C)C)cccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KGZGXCQUYATLIE-UHFFFAOYSA-N CCCCCCCn1c2ccccc2c2c(OCC(O)CN(C)C)cccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGKJTCLKNUFIDV-UHFFFAOYSA-N CCCCCCCCCn1c2ccccc2c2c(OCC(O)CN(C)C)cccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QKLIJXLNNTYKMA-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CN(C)C)cccc21 chembl_34 5.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HQMQPVTYSJWTDI-UHFFFAOYSA-N CCN(CC)CC(O)COc1cccc2c1c1ccccc1n2CC=C(C)C chembl_34 5.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BMYCHVLSCYPVBR-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CN3CCCC3)cccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KBCSYIVSOYCPJH-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CN3CCCCC3)cccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LYEDWWSPHCJFRC-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CN3CCN(C)CC3)cccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OVCAYNNKGOUEJO-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CN(CCO)CCO)cccc21 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BLLOZBLTWRCZIK-UHFFFAOYSA-N CCNCC(O)COc1cccc2c1c1ccccc1n2CC=C(C)C chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GCTSJKHVWHKRRS-UHFFFAOYSA-N CCCNCC(O)COc1cccc2c1c1ccccc1n2CC=C(C)C chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZVBXJOSESQMPAV-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CNC(C)C)cccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OGWPYNWIHAZROA-UHFFFAOYSA-N CCCCCNCC(O)COc1cccc2c1c1ccccc1n2CC=C(C)C chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ATCPDBMULWBBOA-UHFFFAOYSA-N CCCCCCCCNCC(O)COc1cccc2c1c1ccccc1n2CC=C(C)C chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GTDUWRXJHGSBOA-UHFFFAOYSA-N CCCCCCCCCCNCC(O)COc1cccc2c1c1ccccc1n2CC=C(C)C chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRIBAIHANJSYGB-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CN)cccc21 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DKPPMOFEGDSGGD-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CNC(=N)N)cccc21 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YCBBYRDALQOXPL-UHFFFAOYSA-M CC[N+](C)(CC)CC(O)COc1cccc2c1c1ccccc1n2CC=C(C)C.[I-] chembl_34 5.0 gram-positive +QRICWDPECIRVLO-UHFFFAOYSA-M CCCC[N+](C)(CCCC)CC(O)COc1cccc2c1c1ccccc1n2CC=C(C)C.[I-] chembl_34 6.0 gram-positive +VNPPMQJRPIYGDT-QWAKEFERSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CNC(=O)[C@@H](N)CCCCN)cccc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MUOJFJMMMIZWHB-IJHRGXPZSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CNC(=O)[C@@H](N)CCCNC(=N)N)cccc21 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HQNGRTLFPBAHAU-UHFFFAOYSA-N N=C(N)NCC(O)COc1cccc2[nH]c3ccccc3c12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MOMMAICDMMXDFZ-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JDTGKUNVWGBIQV-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C(=N)NC)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +CCVHYHYBBAEPJX-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(N4CCNCC4)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +WEPMVSQXDHVXOB-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(CC(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +FSUQQECOGOOIFR-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(Cc4nnn[nH]4)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +LQPTWQBYSBHUSO-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc4ccnn4c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JFNQCCOUALAHCH-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(=O)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VUVLKTSTTDXJBH-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC4CNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DZVREQSLTHVPNY-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC4CCNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UFQGVRCIDXNWOC-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC4CCNCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +OZVMDNJOZRUXPQ-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CSHLSESUCRGHSN-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CCNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HSDDOPFKEJJOSU-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CCNCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DTFVFJGHTIIAOF-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N4CCNCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +RCIDDFKWBCICEI-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(N)n3)c12 chembl_34 6.0 gram-negative +ICZZXCRZLPTOBM-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(CN)n3)c12 chembl_34 5.5 gram-negative +AOBPQNFGLNZXAP-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-c3cccc(C(F)(F)F)c3)c12 chembl_34 7.0 gram-negative +JNBDLFRCTHUPSN-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3cnc(C(F)(F)F)c3)c12 chembl_34 7.0 gram-negative +IKMFNGITBSFZFV-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C(N)=O)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ZOOPNXYXVPGLPH-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C(=O)NC)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SNKZKDQAQDWSDO-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 gram-negative +STVXTAXHZCDSFP-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C(=O)NO)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PSHKNEAHRMCNQC-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C(=O)NOC)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BRZDNPLFCKMZLG-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncnc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +CXPGLIGUYUXWDR-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(N)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +VKUIGEIHYJOIPT-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(N4CCOCC4)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +SYNPDIPJDJUROR-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(CN)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CPMHNCNWJRCWJG-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(CO)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DFQUOOWTYBSCEP-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(CC(N)=O)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DHJSZXVNBHKQJS-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(Cc4ncco4)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GAIBRTDGMXNQJX-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(Cc4n[nH]c(=O)o4)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GSUAESLXXAUHDH-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(Cc4ncc[nH]4)c3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +KUAPJQHWDUOFHL-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +TZIFVYPSLCLJGR-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC)nc3)c(-n3cc(CN)c(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DTPVXSFMVPJOAC-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC)nc3)c(-n3ncc4c3CNC4)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XPDVFQOMGOWETL-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WWDZXTBVQUPXCH-NSHDSACASA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc([C@H](C)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +WWDZXTBVQUPXCH-LLVKDONJSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc([C@@H](C)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +QEDGDDKIXFXLOO-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C(C)(C)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +HLTYFANZEHCYCP-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(CC(=O)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +LQQWWQRQZFBNHG-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)O)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +APCSVJGCYQQTAQ-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +CDYOIFODNUSKJP-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OCC)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +KAPAQIUVYZBYAT-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OCC(C)(C)C(=O)O)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +IZPBEZFERVJVGP-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 7.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +DSQLFBHMYSSGHV-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NC4CNC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AXYYTDWSOSBARJ-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(N4CCOCC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HKJUNLXTMGTBNT-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(NCC4(C(=O)O)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ANAKZQGZECWBHO-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)O)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WERYWAPPJCLHSM-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(C#N)n3)c12 chembl_34 7.0 gram-negative +DKXTZDXFTDBLKM-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(C)n3)c12 chembl_34 6.0 gram-negative +ITAFNYJUXBXZBB-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(CC)n3)c12 chembl_34 6.0 gram-negative +JTVQWUPSEKJWNB-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ccc(C(F)F)n3)c12 chembl_34 6.0 gram-negative +DGOXSDADZWIORY-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3cc(C(F)(F)F)cn3)c12 chembl_34 6.0 gram-negative +JUJDMJAUEUXRGG-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-c3nc(C(F)(F)F)cs3)c12 chembl_34 6.0 gram-negative +AWNKHDCSKODXJZ-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3cc(C(=O)OCC)c(C(F)(F)F)n3)c12 chembl_34 6.0 gram-negative +ADZVLSNDYLRNNW-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3cc(CO)c(C(F)(F)F)n3)c12 chembl_34 5.0 gram-negative +DBOFHIJFPWZRJM-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3nc(C(F)(F)F)cc3C)c12 chembl_34 5.0 gram-negative +SOHHQEONYYVHDT-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3nc(C(F)(F)F)c4c3CNC4)c12 chembl_34 6.0 gram-negative +LNIYOJUHHXNIFO-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3nc(C(F)F)c4c3CNC4)c12 chembl_34 6.0 gram-negative +OZWPALWBYKQAKW-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3cc4c(n3)CNC4)c12 chembl_34 5.0 gram-negative +LDROMQDQAVYHSC-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ncc4c3CNC4)c12 chembl_34 6.0 gram-negative +OYLIGADSBUFFSE-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ncc4c3CNCC4)c12 chembl_34 6.0 gram-negative +ZVWRKVUFMPYROJ-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3ncc4c3CCNC4)c12 chembl_34 5.0 gram-negative +PRNLDHYTJHMNNA-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cnc(OC)nc3)c(-n3nc(C(F)(F)F)c4c3CNC4)c12 chembl_34 6.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +QXBIEHNEIIBGGG-UHFFFAOYSA-N CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(C#N)c3)c(-n3cc(CN)c(C(F)(F)F)n3)c12 chembl_34 6.0 gram-negative +XYRLTKQOVDXKFQ-AFGKCAFASA-N C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FPCKAOGINMZAIN-MNATZBQSSA-N CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BXUIFDLCXPZHQL-HYIKAKMGSA-N CC(C)C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LSFKIRGEDYCSNY-XMXDFRQMSA-N CC[C@H](C)[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VSFVXIKAGMEQLO-OETBUENTSA-N CC(C)[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NCJRGBCODWTWHK-RFGCAMKESA-N C[C@@H]([C@H](NC(=O)[C@H](CS)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RXKNIKGXSDBPMT-DYLPAYLASA-N CSCC[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GUDCLCIQHGUWKC-FOMLJJJXSA-N C[C@@H]([C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-negative +UQIPUDBOMDRLKG-DEAUYVCKSA-N C[C@@H]([C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-negative +JITRNLRAOMLONC-SQIQKKGHSA-N C[C@@H]([C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-negative +GZLCDMTVWYFGJL-QRZBQGCZSA-N C[C@@H]([C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SZUJBWOKWCAPJZ-PUUAZJCYSA-N C[C@@H](O)[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ASYBKCIJMGGOQF-QRZBQGCZSA-N C[C@@H]([C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AFJDFMRYCGPLNW-CMRYXGBMSA-N C[C@@H]([C@H](NC(=O)[C@H](CC[S+](C)[O-])NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 4.0 gram-negative +PCBBBQKRWNGNDW-UHFFFAOYSA-N CCC(=O)Nc1nnc(S(N)(=O)=O)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DVZGQBMHOJKRPI-UHFFFAOYSA-N CC(C)C(=O)Nc1nnc(S(N)(=O)=O)s1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FNKGYWFCFILCJW-UHFFFAOYSA-N CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HZIYHIRJHYIRQO-UHFFFAOYSA-N CCCC(=O)Nc1nnc(S(N)(=O)=O)s1 chembl_34 6.0 [] [] [] gram-positive +YDJSDQCNAVUXHA-UHFFFAOYSA-N CC(C)CC(=O)Nc1nnc(S(N)(=O)=O)s1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +AIUQGMPTKDQLOB-UHFFFAOYSA-N CC(C)(C)CC(=O)Nc1nnc(S(N)(=O)=O)s1 chembl_34 8.0 [] [] ['Amino acids and Peptides'] gram-positive +HEJQDLJBZDRHQF-UHFFFAOYSA-N CCCCCCC(=O)Nc1nnc(S(N)(=O)=O)s1 chembl_34 8.0 [] [] [] gram-positive +IQIYKLCMODPYPT-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)C2CC2)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AHYFPJVIQLFXGS-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)C2CCC2)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HCCVXRXFBZTZPZ-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)C2CCCC2)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JZWSZGVTKNYBGX-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ADPUBQIMAXZSKW-UHFFFAOYSA-N CC1(C(=O)Nc2nnc(S(N)(=O)=O)s2)CCCCC1 chembl_34 7.0 [] [] [] gram-positive +VIHOZYPUHPRVCZ-UHFFFAOYSA-N CC1CCC(C(=O)Nc2nnc(S(N)(=O)=O)s2)CC1 chembl_34 7.0 [] [] [] gram-positive +PMNNJWNEWDGYIV-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VPZJJQOPLBBQBU-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CC2CC2)s1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +XVYMJFVXPJTGMY-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CC2CCC2)s1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CAIRECCVSLTQPN-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CC2CCCC2)s1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JUBREXAVHBVMRO-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CC2CCCCC2)s1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MMCPRZCPIRRIOF-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CCC2CCCC2)s1 chembl_34 7.0 [] [] [] gram-positive +YIWUGXRPFUQKLA-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CCC2CCCCC2)s1 chembl_34 8.0 [] [] [] gram-positive +WHDSEJCOQPMZNM-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CCc2ccccc2)s1 chembl_34 7.0 [] [] [] gram-positive +BFGHWCULVFONPM-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CN2CCCC2)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KXCRYABHZAMTPY-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CN2CCCCC2)s1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +CEVFZHVZMHZPRV-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CN2CCOCC2)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BXZSQERBAIEVJJ-UHFFFAOYSA-N CN1CCN(CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UNJZMLTZLMNCIC-UHFFFAOYSA-N NS(=O)(=O)c1nnc(NC(=O)CCN2CCOCC2)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FLOSMHQXBMRNHR-QPJJXVBHSA-N CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OUZWUKMCLIBBOG-UHFFFAOYSA-N CCOc1ccc2nc(S(N)(=O)=O)sc2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BZYCWDHOJGDPIM-UHFFFAOYSA-N COc1cc2oc3cc(O)c(OC)c(CCC(C)(C)O)c3c(=O)c2c2c1CCC(C)(C)O2 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +KTKBYROHKULAPL-UHFFFAOYSA-N COc1cc2oc3cc(O)c(OC)c(CCC(C)(C)O)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +VZBROPRPJWQKBL-UHFFFAOYSA-N COc1cc2oc3cc(O)c(OC)c(CCC(C)C)c3c(=O)c2c(O)c1CCC(C)C chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +QEERGWNVXZILOR-UHFFFAOYSA-N COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CCC(C)(C)O)OC(C)(C)CC4 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +KAFSPMPVODPUGB-UHFFFAOYSA-N COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)(C)OC)CCC(C)(C)O4 chembl_34 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +REZOIULTUMSCRT-UHFFFAOYSA-N COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)(C)O)CCC(C)(C)O4 chembl_34 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +KJCDBAVVDILRMP-UHFFFAOYSA-N COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4 chembl_34 4.0 5.0 ['Methyl xanthones', 'Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +BLZDSTHKFQEOIU-UHFFFAOYSA-N COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +OJJRMXVZUHLOHM-UHFFFAOYSA-N COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1O chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +ZKLPJPFTGPFGBI-UHFFFAOYSA-N COc1cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C chembl_34 4.5 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +VEZXFTKZUMARDU-UHFFFAOYSA-N CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O chembl_34, spark 5.0 4.5 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +ZHTQCPCDXKMMLU-UHFFFAOYSA-N O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12 chembl_34 4.0 4.0 ['Methyl xanthones', 'Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +MDIOXYVWYQAVTO-UHFFFAOYSA-N COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c2c1CCC(C)(C)O2 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +PYCCOQWXXDPTMD-UHFFFAOYSA-N COc1cc2oc3cc(O)c(OC)c(CCC(C)(C)OC(C)=O)c3c(=O)c2c2c1CCC(C)(C)O2 chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +FEGZDHQAVUZLBN-UHFFFAOYSA-N COc1c(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +VRNJOSHFMBJGRN-UHFFFAOYSA-N COc1c(OS(=O)(=O)c2ccc(Br)cc2)cc2oc3cc(OS(=O)(=O)c4ccc(Br)cc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +PJIUHKYBPMWXEK-LJGSYFOKSA-N Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c([C@H]4C[C@H](O)C4)c(Cl)c32)c(F)cc1F chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +PJIUHKYBPMWXEK-KNVOCYPGSA-N Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c([C@H]4C[C@@H](O)C4)c(Cl)c32)c(F)cc1F chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +ZHLAKLNFEZYKHL-UHFFFAOYSA-N Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Cl)c32)c(F)cc1F chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +DYDCPNMLZGFQTM-UHFFFAOYSA-N Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F chembl_34, spark 7.75 6.5 [] [] ['Alkaloids'] gram-positive +LEKBQPKGXGFBAN-MMXTXZKOSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LEKBQPKGXGFBAN-ZLQNNERUSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JLOFCASQDVBUBB-JYKOKNJMSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LSHXYOBDRNAUOS-DAWSLMJQSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CQCPJNRGGXZYDK-JEFZTAPQSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WXGYZRXXAQVMLD-DAWSLMJQSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NRHYGJXZIFHNGD-XPWDESRCSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XUASBENBOSXIKD-JEFZTAPQSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +NJGDIZDPGGTDIL-UMHXUOGNSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BOLDYRDEXDRZKA-LABDWANQSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZCDSUXSMSUFCBG-UMHXUOGNSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 5.5 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JJMDRQRVIIBYPJ-HCLHSXRXSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UOPRLESDBUUGPX-UCUUZONISA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +MBIANNDZMPOVFA-LABDWANQSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +QGDQVTYFRTUTQQ-HCLHSXRXSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YPDFEOUAVJEEEY-BXHNPRDNSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +LCBMRIQSUHLBBB-JYKOKNJMSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FZEKNKRVSKWCGU-OOJALHJSSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +VBTMYHNFIFOQMF-JYKOKNJMSA-N CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UTIKJVHLHYEWAG-PWXVODESSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCC1CCSS1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)C(C)C chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IUEVZJCMTWGIFX-RJUMTXLTSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZPPJQKOJMLTVBQ-UHFFFAOYSA-N Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2)ccc1-c1c[nH]c(N)n1.Cl chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +DRLVTWCSMVWJSE-UHFFFAOYSA-N COc1cc(-c2c[nH]c(N)n2)ccc1NC(=O)c1cc(Cl)cc(Cl)c1.Cl chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +VFEHOSSOPXIJMC-UHFFFAOYSA-N Cl.Nc1nc(-c2c(F)cc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2F)c[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KPDVKERMMMBVKE-UHFFFAOYSA-N Cc1cc(-c2c[nH]c(N)n2)ccc1NC(=O)c1cc(Cl)cc(Cl)c1.Cl chembl_34 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +OWIKGIVUSSZGAM-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2F)c[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CGDJHCXPDKWNOS-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2Cl)c[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PAHABVGGVHGPJC-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3cc(Br)cc(Br)c3)cc2F)c[nH]1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +KFZCFTGJHXXBKY-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2F)c[nH]1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +DHAMRNJXCSIKSR-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c[nH]1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +MJGOWTIXLUPYPN-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3ccc(C(F)(F)F)c(Cl)c3)cc2F)c[nH]1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +UNMJTGUGNFQISJ-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2F)c[nH]1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +OAKXFICFLSVHSF-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)Nc3cc(Br)cc(Br)c3)cc2)c[nH]1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +OMADOFNAMZUSMX-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c[nH]1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +DJCYUEJDHRDMPJ-UHFFFAOYSA-N Nc1ncc(-c2ccc(NC(=O)c3cc(Br)cc(Br)c3)cc2)[nH]1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +CDNIADYMVBMBFZ-UHFFFAOYSA-N Cc1cc(C)cc(C(=O)Nc2ccc(-c3c[nH]c(N)n3)cc2)c1.Cl chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WASHJFNOCXJDQC-UHFFFAOYSA-N Cl.Nc1ncc(-c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)[nH]1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +OEHNKAKLVPCKBW-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)c(Cl)c2)c[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LDENTBMDBMKNKX-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)c(F)c2)c[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QXCFCLIRFVZFGK-UHFFFAOYSA-N Cl.Nc1nc(-c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c[nH]1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LCTGAXAPOCTBBZ-RXAXNXDRSA-N COc1ccc(C(=O)N[C@H]2CO[C@H](CCc3ccnc4ccc(OC)cc34)OC2)cc1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +OIJDWKQUUFKOEM-OKDASEJXSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)CO3)c2c1 chembl_34 9.0 [] [] ['Alkaloids'] gram-positive +GZWSODQLUBSKOU-CYWCHRQTSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4cccnc4)CO3)c2c1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ADURTPHYEHFJQA-LBZQVFOQSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)C4CCCCC4)CO3)c2c1 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MWGJNNJHMCWFRO-XZMJRDFISA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)OCCO5)CO3)c2c1 chembl_34 9.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZCCQPOJAEYPDRY-CIEDQVTBSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)CO3)c2c1 chembl_34 10.0 [] [] ['Alkaloids'] gram-positive +ZUZQMIMKRITPON-LBZQVFOQSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(Cl)cc4)CO3)c2c1 chembl_34 9.0 [] [] ['Alkaloids'] gram-positive +LTAIYJYCNFSYJU-UILWBTOOSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(C)cc4)CO3)c2c1 chembl_34 9.0 [] [] ['Alkaloids'] gram-positive +PJZQINKXMBEZCJ-LBZQVFOQSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO3)c2c1 chembl_34 10.0 [] [] ['Alkaloids'] gram-positive +ANZYTNOCTRJHJE-VVOJOOEHSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(OC(F)(F)F)cc4)CO3)c2c1 chembl_34 9.0 [] [] ['Alkaloids'] gram-positive +NJYBFGSBBSLYJT-LBZQVFOQSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4cccc(Cl)c4)CO3)c2c1 chembl_34 9.0 [] [] ['Alkaloids'] gram-positive +RKWCIFOBNPSKHN-CIEDQVTBSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccccc4Cl)CO3)c2c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +UBHANBMXVBDKIM-LBZQVFOQSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccccc4)CO3)c2c1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +CQZCGSKZTPAYDI-QKGNMNNESA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)[C@H]4CC[C@H](C)CC4)CO3)c2c1 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PHKHNRMHOSCRKO-VVONHTQRSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CO5)CO3)c2c1 chembl_34 10.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZFMCWMJGTDHLKI-WVQHILGCSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)NC(=O)CO5)CO3)c2c1 chembl_34 10.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IDBNSMFFTLKKMN-VVONHTQRSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)CO3)c2c1 chembl_34 11.0 [] [] ['Alkaloids'] gram-positive +RXPOVSSVBGRCOL-WVQHILGCSA-N COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)NC(=O)CS5)CO3)c2c1 chembl_34 11.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SFLWAEPIZKHZEW-RDDDGLTNSA-N CCOC(=O)[C@@H]1N=C(c2ccc(Br)cc2O)O[C@@H]1C chembl_34 10.0 [] [] [] fungi +HMQXADDZRZUMJM-PRHODGIISA-N CCOC(=O)[C@@H]1N=C(c2c(O)cccc2OC)O[C@@H]1C chembl_34 10.0 [] [] [] fungi +SILLSTNWWIQZTM-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)c1ccc2ccccc2c1O)C(=O)OCc1ccccc1 chembl_34 8.0 [] [] ['Polyketides'] fungi +SIONRMKGGWNYHN-DJJJIMSYSA-N C[C@@H]1OC(c2cc(Cl)c3ccccc3c2O)=N[C@@H]1C(=O)OCc1ccccc1 chembl_34 10.0 [] [] ['Polyketides'] fungi +BQFRKHBDSZKBCZ-SDBXPKJASA-N COC(=O)[C@H]1N=C(c2cc(Cl)c3ccccc3c2O)O[C@H]1C chembl_34 10.0 ['Naphthalenes and derivatives'] ['Naphthalenes'] ['Polyketides'] fungi +YFBQOAFYWCOTMX-XPTSAGLGSA-N CCNC(=O)[C@H]1N=C(c2cc(Cl)c3ccccc3c2O)O[C@H]1C chembl_34 10.0 [] [] [] fungi +KGKJYVMUDOJBGV-ZANVPECISA-N COC(=O)[C@H]1N=C(c2ccc3ccccc3c2O)O[C@H]1C chembl_34 10.0 ['Naphthalenes and derivatives'] ['Naphthalenes'] ['Polyketides'] fungi +AMUZRYMOXQLCOQ-RDDDGLTNSA-N CCOC(=O)[C@@H]1N=C(c2ccc(Cl)cc2O)O[C@@H]1C chembl_34 9.5 [] [] [] fungi +VKKVMOCMBYDELR-WLRWDXFRSA-N C[C@@H]1OC(c2cc(Cl)c3ccccc3c2O)=N[C@@H]1C(=O)Nc1ccc2ncsc2c1 chembl_34 10.5 [] [] [] fungi +PVPRIEHLFWYCOF-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(CCl)cc21 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QJIAPUZNFXQSHT-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccnc3[N+](=O)[O-])cc21 chembl_34 4.0 4.0 gram-positive +IPLGPAUQBYKFLY-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnc([N+](=O)[O-])c3)cc21 chembl_34 5.0 4.0 gram-positive +ULPKEYMHZXCYSL-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 gram-positive +ZCEKQALTCLIMBH-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cncn3)cc21 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GPPZVYWEHJEEHF-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnnn3)cc21 chembl_34 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JAIBUUKGYSPPMO-UHFFFAOYSA-N Cc1nnnn1Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ASVJQWCIUAOQMT-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnc4ccccc43)cc21 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FNELWLXMJUGEPT-UHFFFAOYSA-N CCc1nc2ccccc2n1Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HTFNXVGHUWONCX-UHFFFAOYSA-N Cc1ccc2c(c1)ncn2Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +OZOAOEWBFGKQPO-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3cnc4cc([N+](=O)[O-])ccc43)cc21 chembl_34 4.0 4.0 gram-positive +UBVZEDFWRBXITR-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3nnc4ccccc43)cc21 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IPMVQJHXIUPEEJ-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3c4ccccc4c4ccccc43)cc21 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BXKMXYHKORASMI-UHFFFAOYSA-N Cn1ccnc1SCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HPNXGSRIQHAQMA-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(CSc3nnc[nH]3)cc21 chembl_34 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MOCFCPDNPWOPJK-UHFFFAOYSA-N Cn1nnnc1SCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +APMPDYXZPRCYBF-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(CSc3nc4ccccc4[nH]3)cc21 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UPKLOWDBOXMTTK-UHFFFAOYSA-N CN1CCN(Cc2nnc(-c3ccccc3)o2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XCLASWWFCSFJRU-UHFFFAOYSA-N COc1ccc(-c2nnc(CN3CCN(C)CC3)o2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VQPZXEGSEBZUMB-UHFFFAOYSA-N CN1CCN(Cc2nnc(-c3ccc(O)cc3)o2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CKCWWFVNZQSIHJ-UHFFFAOYSA-N CN1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FYXUHKSGLIXCJY-UHFFFAOYSA-N O=c1[nH]nc(Cc2coc3ccc(Cl)cc23)o1 chembl_34 6.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +GUXHUKHIMDVZJV-UHFFFAOYSA-N O=c1[nH]nc(Cc2coc3cc(Cl)ccc23)o1 chembl_34 6.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +WSSTZUSTZNVNEH-UHFFFAOYSA-N O=c1[nH]nc(Cc2coc3cc(Br)ccc23)o1 chembl_34 6.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +BSSBMJZNMYVRQU-UHFFFAOYSA-N S=c1[nH]nc(CN2CCSCC2)o1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +JEHSZOOSFMYIBO-UHFFFAOYSA-N S=c1[nH]nc(CN2CCOCC2)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AEADQZOHBURJGL-UHFFFAOYSA-N Cc1nnc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(NC(=O)c4ccccc4Cl)cc3)n2)o1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OSFNWIGQSNCDSU-UHFFFAOYSA-N Cc1nnc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)n2)o1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PTIVZBMMQAOGAD-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc([N+](=O)[O-])[nH]1 chembl_34 5.0 acid-fast +NGBOFOYNPCHKQQ-UHFFFAOYSA-N Oc1ccc(-c2n[nH]c(=S)o2)cc1 chembl_34 5.0 [] [] [] acid-fast +VFIXVLPTTXKMES-UHFFFAOYSA-N CC1(C)Cc2c(C#CCO)c(NC(=O)C(C)(C)C)cc(-c3nnc(-c4ccc(C(F)(F)F)cc4)o3)c2O1 chembl_34 6.0 acid-fast +VTHOGNFPRPATGY-UHFFFAOYSA-N CC(C)NCCOc1ccc2c(c1)OC(C)(C)CC2=O chembl_34 5.0 ['Merohemiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +MIQYGNNCRWYYAZ-UHFFFAOYSA-N CC1(C)CC(=O)c2ccc(OCCNC3CCCC3)cc2O1 chembl_34 5.0 [] [] [] gram-negative +MMAWWOQCISRTOC-UHFFFAOYSA-N CC1(C)CC(=O)c2ccc(OCC(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)cc2O1 chembl_34 5.0 gram-negative +PSQRILIVPTYRAW-UHFFFAOYSA-N CC1CN(C(=O)c2cc3c(OCc4c(Cl)cccc4Cl)cccc3c3c2CCC(C)(C)O3)CC(C)O1 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +OWDOGUCFEWPCGQ-UHFFFAOYSA-N CC1CN(C(=O)c2cc3c(OCc4ccc(Br)cc4)cccc3c3c2CCC(C)(C)O3)CC(C)O1 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +YPBXUAVTRHOQKC-UHFFFAOYSA-N CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccccc4)cccc3c2O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +UWSZMBXDPXDDDN-UHFFFAOYSA-N CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc(OC(F)(F)F)cc4)cccc3c2O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HNHBLUVGXAWFJE-UHFFFAOYSA-N CC1(C)CCc2c(Cn3cnnn3)cc3c(OCc4ccc([N+](=O)[O-])cc4)cccc3c2O1 chembl_34 5.0 gram-negative +UWICBUFORZZYNT-UHFFFAOYSA-N CNC(=O)c1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC(C)(C)O4)cc1 chembl_34 5.0 [] [] [] gram-negative +JGJSBAUBMUAAAL-UHFFFAOYSA-N C=CC(=O)Nc1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC(C)(C)O4)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JBDNHQMQRZZALI-UHFFFAOYSA-N CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccccc4)cccc3c2O1 chembl_34 5.0 [] [] [] gram-negative +TXAAEBQRJFLXES-UHFFFAOYSA-N Cc1ccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)O4)cc1 chembl_34 5.0 [] [] [] gram-negative +HYVNFMKCTRGVAA-UHFFFAOYSA-N Cc1ccccc1COc1cccc2c3c(c(-c4nnco4)cc12)CCC(C)(C)O3 chembl_34 5.0 [] [] [] gram-negative +CMAGXQGVUBMHBF-UHFFFAOYSA-N COc1cccc(COc2cccc3c4c(c(-c5nnco5)cc23)CCC(C)(C)O4)c1 chembl_34 5.0 [] [] [] gram-negative +ZQIAEJDBELUIIN-UHFFFAOYSA-N CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(C#N)cc4)cccc3c2O1 chembl_34 5.0 gram-negative +FRJNUBLLQYPZRU-UHFFFAOYSA-N CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc([N+](=O)[O-])cc4)cccc3c2O1 chembl_34 5.0 gram-negative +ATHXJAPCBRNGFY-UHFFFAOYSA-N CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(F)cc4)cccc3c2O1 chembl_34 5.0 [] [] [] gram-negative +SNVVBVWONGWLRC-UHFFFAOYSA-N CC1(C)CCc2c(C(=O)O)cc3c(OCc4ccccc4)cccc3c2O1 chembl_34 5.0 [] [] [] gram-negative +HECUNNPHPGHSNY-UHFFFAOYSA-N COc1cccc(COc2cccc3c4c(c(C(=O)O)cc23)CCC(C)(C)O4)c1 chembl_34 5.0 [] [] [] gram-negative +LVVLQKHPSXEICO-UHFFFAOYSA-N CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccccc4)cccc3c2O1 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +BPJFKCRCJGBXLZ-UHFFFAOYSA-N COc1cccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(C)(C)O4)c1 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +BOYFVYAHVVREQM-UHFFFAOYSA-N CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCc4ccc(C(F)(F)F)cc4)cccc3c2O1 chembl_34 5.0 [] [] [] gram-negative +HHXFIVKTTOGIHM-UHFFFAOYSA-N C=CC(=O)Nc1ccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(C)(C)O4)cc1 chembl_34 5.0 [] [] [] gram-negative +HCZKYJDFEPMADG-RYUDHWBXSA-N C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1 chembl_34 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +USFPINLPPFWTJW-UHFFFAOYSA-N c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 chembl_34, spark 4.5 gram-negative +YHTPZMBQMFWPRM-UHFFFAOYSA-M [Cl-].[N-]=[N+]=NCCCCCCCCCCCCOCCCc1ccc[n+](Cc2ccccc2)c1 chembl_34 5.0 fungi +OGFZSLDNGZACKL-UHFFFAOYSA-M CCCC[n+]1cccc(CCCOCCCCCCCCCCCCN=[N+]=[N-])c1.[I-] chembl_34 5.0 fungi +OUHRDTZVHGEFSO-UHFFFAOYSA-N COC(=O)CCNCCCCCCCCCCCCOCCCc1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ATMFUPSASGZJQB-UHFFFAOYSA-N [N-]=[N+]=NCCCCCCCCCCCCOCCCc1cccnc1 chembl_34 4.0 fungi +CWYMQWOVNGYMMF-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+](C)(C)[BH2-][N+](C)(C)Cc1ccccc1.I chembl_34 5.0 4.0 gram-positive +BVUDGRPPKJXNQX-UHFFFAOYSA-N COc1ccc(-n2c(SCC(=O)Nc3ccc(OCc4ccc(F)cc4)cc3)nc(C)c2C(C)=O)cc1 chembl_34 4.0 5.0 4.0 [] [] ['Alkaloids'] gram-negative +YPURNMMRFYZOTQ-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OCc3ccc(F)cc3)cc2)n1-c1ccc(F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OOJXPXSNMQZTAZ-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OCc3ccc(F)cc3)cc2)n1-c1ccc(Cl)cc1 chembl_34 4.0 4.5 4.0 [] [] ['Alkaloids'] gram-negative +LSYIFEJTLMBBLZ-UHFFFAOYSA-N COc1ccc(COc2ccc(NC(=O)CSc3nc(C)c(C(C)=O)n3-c3ccc(Br)cc3)cc2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KZTLHLURGLKZRM-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1-c1ccc(Cl)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +JIKQTLNRCHZKOB-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1-c1ccccc1 chembl_34 4.0 4.5 5.0 [] [] ['Alkaloids'] acid-fast +YQMLYZGXZGZRMD-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1-c1ccccc1 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +AZRROLFGANTUFL-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)n1-c1ccc(F)cc1 chembl_34 3.5 4.0 4.0 [] [] ['Alkaloids'] gram-negative +CFOJOCABEUWJPX-UHFFFAOYSA-N COc1ccc(-n2c(SCC(=O)Nc3ccc(OC(=O)c4ccco4)cc3)nc(C)c2C(C)=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VYGZHWVWFRCAEO-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC(=O)c3ccco3)cc2)n1-c1ccc(F)cc1 chembl_34 3.0 4.0 4.0 [] [] ['Alkaloids'] gram-negative +SKVGLMXUCWRBKY-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC(=O)c3ccco3)cc2)n1-c1ccc(Br)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] acid-fast +AQTUNPGMQGSGBO-UHFFFAOYSA-N COc1ccc(-n2c(SCC(=O)Nc3ccc(OC(=O)c4cccs4)cc3)nc(C)c2C(C)=O)cc1 chembl_34 4.0 5.0 5.0 [] [] ['Alkaloids'] gram-negative +YVMBLODGEDSWOI-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC(=O)c3cccs3)cc2)n1-c1ccc(F)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CJHGNMCCYAAWAW-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)n1-c1ccc(Br)cc1 chembl_34 3.5 4.0 5.0 [] [] ['Alkaloids'] acid-fast +KAOBOMZVQYKJFO-UHFFFAOYSA-N CC(=O)c1c(C)nc(SCC(=O)Nc2ccc(OC(O)c3ccc(Cl)cc3)cc2)n1-c1ccc(Cl)cc1 chembl_34 3.5 4.0 4.0 [] [] ['Alkaloids'] gram-negative +ACYMTTMPIRMSLJ-IRGBNLGYSA-N CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCN[C@H](C(=O)OC)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)C1 chembl_34 4.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +YKQOSKADJPQZHB-HAUJRGAMSA-N CC[C@H](C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OMJQQQRQQLYVBF-UHFFFAOYSA-N Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cc(C(=O)Nc2ccccc2)n[nH]1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZPAWGVSHVVJVIP-UHFFFAOYSA-N Cc1cccc(-c2ccc(-c3nc(C)c(-c4cc(C(=O)NC5CCCCC5)n[nH]4)s3)cc2)c1C chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AIKVHLBTNUIFKL-LHSYBBSFSA-N CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(NC(=O)NC3CCNCC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +AIKVHLBTNUIFKL-LNNWXYAYSA-N CC1(C)[C@H](NC(=O)/C(=N/O[C@@H](COc2ccc(NC(=O)NC3CCNCC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +SDTWTTZXNOZSTH-JDMDJTOJSA-N CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(NC(=O)N[C@H]3CCCNC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +SDTWTTZXNOZSTH-PTNWYATJSA-N CC1(C)[C@H](NC(=O)/C(=N/O[C@@H](COc2ccc(NC(=O)N[C@H]3CCCNC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +SDTWTTZXNOZSTH-PRRNWXPFSA-N CC1(C)[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(NC(=O)N[C@@H]3CCCNC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 5.5 [] [] ['Amino acids and Peptides'] gram-negative +SDTWTTZXNOZSTH-BVAJAHKZSA-N CC1(C)[C@H](NC(=O)/C(=N/O[C@@H](COc2ccc(NC(=O)N[C@@H]3CCCNC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] gram-negative +QWCJHSGMANYXCW-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 chembl_34, spark 6.0 4.0 5.0 [] [] ['Alkaloids'] gram-positive +XXCIJUUFMKJGRA-UHFFFAOYSA-N Cc1ccc(-n2nccc2NS(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XJTMYCFHCDKWGU-UHFFFAOYSA-N COc1ccc(-n2nccc2NS(=O)(=O)c2ccc(N)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WEPCNGCAAYTTHA-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccc(F)cc2)cc1 chembl_34 5.0 [] [] [] acid-fast +LSMMHHAFJUBOLV-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3c(CN4CCCCC4)c(O)ccc3o2)cc1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SUUJNJFIRDSZMB-UHFFFAOYSA-N O=c1cc(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCC3)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LXRSXGQUAUULJB-UHFFFAOYSA-N O=c1cc(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCCCC3)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GNEJVCGKVRRDIP-UHFFFAOYSA-N O=c1cc(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCCC3)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +YONQTMXRNDKBLV-UHFFFAOYSA-N O=c1cc(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC3)c12 chembl_34 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZKYLPCOCABPLSL-UHFFFAOYSA-N CCN(CC)Cc1c(O)ccc2oc(-c3ccc(O)cc3)cc(=O)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MHKXDQYUTXJAHE-UHFFFAOYSA-N O=c1cc(-c2ccc(O)cc2)oc2ccc(O)c(CN3CC4(CSC4)C3)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PXSBEGUQHMBKCF-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3)c12 chembl_34 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MVHQBQFCJCQSKU-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2ccc(O)c(CN3CCCC3)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PJAJIBBTSQHAOE-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2ccc(O)c(CN3CCC3)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HCPDLKKCPUIRHI-UHFFFAOYSA-N O=c1cc(-c2ccccc2)oc2ccc(O)c(CN3CC4(CSC4)C3)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XOJSWHHTNRXJGU-UHFFFAOYSA-N O=c1cc(-c2ccc(F)cc2)oc2ccc(O)c(CN3CCC3)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OISUDRQJCNNWGW-UHFFFAOYSA-N O=c1cc(-c2ccc(Cl)cc2)oc2ccc(O)c(CN3CCC3)c12 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LKXYUKOPMUXOMT-UHFFFAOYSA-N Cc1ccc(-c2cc(=O)c3c(CN4CCC4)c(O)ccc3o2)cc1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PXOMGYQIXZBTLZ-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3)c2c1=O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AIVARPWGPBGESL-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC3)c2c1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FWTBFQUURSYLTG-UHFFFAOYSA-N CCOC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC3)c2c1=O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VDSGUDSTEZOATL-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCC1)c1cc(Oc2ccccc2)ccn1 chembl_34 6.0 4.0 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZOSPHXTWPDSXCP-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCOCC1)c1cc(Oc2ccccc2)ccn1 chembl_34 5.0 3.0 5.0 6.0 [] [] [] acid-fast +BUSYFDUXJRBWHP-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCCC1)c1cc(Oc2ccccc2)ccn1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +GTQOWCWVEGKVRZ-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cc(Oc2ccccc2)ccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MADGSAHZRCIVRA-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCC1)c1cc(Sc2ccccc2)ccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AKIPYHMEGAORTN-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCOCC1)c1cc(Sc2ccccc2)ccn1 chembl_34 5.5 4.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +VJKJZNGZVAWCME-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCCC1)c1cc(Sc2ccccc2)ccn1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +GWEBFFCEWOROFB-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cc(Sc2ccccc2)ccn1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +KWNBUKDTTKKCQO-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCC1)c1cc(N2CCCC2)ccn1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +OOLGZGWLDJHHPK-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCOCC1)c1cc(N2CCCC2)ccn1 chembl_34 5.5 5.0 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +OIECULWOSSZILQ-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCCC1)c1cc(N2CCCC2)ccn1 chembl_34 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +FRFKATJVWKRZLL-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cc(N2CCCC2)ccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VGNVHLJBSWPWTE-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCC1)c1cc(N2CCOCC2)ccn1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +FFQLMGHOZWCPNZ-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCOCC1)c1cc(N2CCOCC2)ccn1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +KZOYMIBRUGPUII-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCCC1)c1cc(N2CCOCC2)ccn1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +GCAQUQVZMIKIAP-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cc(N2CCOCC2)ccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GEDNLOAFZOFSNY-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCC1)c1cc(N2CCN(c3ccccc3)CC2)ccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YJASJPWHJXIERF-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCOCC1)c1cc(N2CCN(c3ccccc3)CC2)ccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PAKKVIPRSJGROI-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCCCC1)c1cc(N2CCN(c3ccccc3)CC2)ccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KTOZENJGQHRAHV-UHFFFAOYSA-N N/C(=N\NC(=S)N1CCN(c2ccccc2)CC1)c1cc(N2CCN(c3ccccc3)CC2)ccn1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OOAQFIWMHGXFKG-UHFFFAOYSA-N CC(C)CNc1nccc(NCc2ccc(-c3ccccc3)s2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +TUBNWPHIRBHMRC-UHFFFAOYSA-N CCNc1nccc(NCc2ccc(-c3ccccc3)s2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BFOHYLJZXMOJRI-UHFFFAOYSA-N CCCNc1nccc(NCc2ccc(-c3ccccc3)s2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LLWSIZCLXOXZFI-UHFFFAOYSA-N CCCN(CCC)c1nccc(NCc2ccc(-c3ccccc3)s2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +QEMPXSXXDXFMEB-UHFFFAOYSA-N c1ccc(-c2ccc(CNc3ccnc(N4CCCC4)n3)s2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ROSPRUQNDJIWDD-UHFFFAOYSA-N CC(C)CNc1nccc(NCc2ccc(-c3ccc(OCc4ccccc4)cc3)s2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LPNNNEDQSCPVCC-UHFFFAOYSA-N COc1ccc(-c2ccc(CNc3ccnc(NCC(C)C)n3)s2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QXYUPCYZDQPKJW-UHFFFAOYSA-N CC(C)CNc1nccc(NCc2ccc(-c3ccc(C(C)(C)C)cc3)s2)n1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +JXXPSVDRILRXEI-UHFFFAOYSA-N CC(C)CNc1nccc(NCc2ccc(-c3ccc(Cl)cc3)s2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FMQYUPPRINRFHU-UHFFFAOYSA-N CC(C)CNc1nccc(NCc2ccc(-c3ccc(Br)cc3)s2)n1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DDSMIWLZASRKLN-UHFFFAOYSA-N CC(C)CNc1nccc(NCc2ccc(-c3cccc(Br)c3)s2)n1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZFVGPMFHGNVDBU-UHFFFAOYSA-N CC(C)CNc1nccc(NCc2ccc(-c3ccccc3Br)s2)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NDAIDCAWSSJDQG-UHFFFAOYSA-N CCCCNc1nccc(NCc2ccc(-c3ccccc3)s2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CFNXDTZXTVJEOP-UHFFFAOYSA-N CC(C)CNc1nccc(NCc2ccc(-c3ccc(F)cc3)s2)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BVRKTEXXXHLOIU-HZFANCAJSA-N Cl.Cl.O=C1/C(=C/c2ccc(OCCCCN3CCCCCC3)cc2)CC/C1=C\c1ccc(OCCCCN2CCCCCC2)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +BCMWVSYVMBNJPO-VTBINDPHSA-N COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCN4CCCCCC4)c(OC)c3)C2=O)ccc1OCCCN1CCCCCC1.Cl.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +XRPDRGFWMZTQPY-REPCEHPSSA-N COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCCN4CCCCCC4)c(OC)c3)C2=O)ccc1OCCCCN1CCCCCC1.Cl.Cl chembl_34 5.0 4.0 [] [] [] gram-positive +LAKCOAWZBDJTDJ-DWMVAVLBSA-N CCOc1cc(/C=C2\CC/C(=C\c3ccc(OCCCN4CCCC(C)C4)c(OCC)c3)C2=O)ccc1OCCCN1CCCC(C)C1.Cl.Cl chembl_34 5.0 5.0 [] [] [] gram-positive +MSWVAJYNQPKUKT-ZHACJKMWSA-N Cc1ccccc1NC(=O)/C=C/C(=O)NC1Cc2ccccc2NC1=O chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +IBXKKDCQPPLETQ-MDZDMXLPSA-N Cc1cccc(NC(=O)/C=C/C(=O)NC2Cc3ccccc3NC2=O)c1 chembl_34 4.0 3.0 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +BBPJXKXXDBBLHA-ZHACJKMWSA-N Cc1ccc(NC(=O)/C=C/C(=O)NC2Cc3ccccc3NC2=O)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +UCYYWQPXFPHWOA-ZHACJKMWSA-N COc1ccccc1NC(=O)/C=C/C(=O)NC1Cc2ccccc2NC1=O chembl_34 4.0 4.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HIHCUOTZJCSNFQ-ZHACJKMWSA-N COc1ccc(NC(=O)/C=C/C(=O)NC2Cc3ccccc3NC2=O)cc1 chembl_34 4.0 3.0 6.0 [] [] ['Alkaloids'] fungi +RTCZSQMDWXMGHN-MDZDMXLPSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccccc1[N+](=O)[O-] chembl_34 4.0 4.0 5.0 fungi +GRGQQLLFJSTIEU-CMDGGOBGSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1cccc([N+](=O)[O-])c1 chembl_34 4.0 4.0 5.0 fungi +KDHYSSRCORXJNJ-MDZDMXLPSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccc([N+](=O)[O-])cc1 chembl_34 4.0 4.0 5.0 fungi +HGLBXBTUXMOEEY-MDZDMXLPSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccccc1Cl chembl_34 3.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZHCLEGYYZOFSNB-MDZDMXLPSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccc(Cl)cc1 chembl_34 4.0 3.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZOTUKJHHNAGNPU-MDZDMXLPSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccccc1Br chembl_34 4.0 3.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VRGQMNRPJOBSSU-CMDGGOBGSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1cccc(Br)c1 chembl_34 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LGIOSMXAPISIBP-MDZDMXLPSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccc(Br)cc1 chembl_34 4.0 3.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +POEHYJHCHUMDPH-MDZDMXLPSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccccc1F chembl_34 4.0 3.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FQDSLNVSXWKBCB-MDZDMXLPSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccc(F)cc1 chembl_34 3.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QKABFTCCJPDSSI-BQYQJAHWSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccc(F)c(F)c1 chembl_34 3.0 3.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GXGHSRBCXRENPJ-ZHACJKMWSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1ccccc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +NQCKQTOTGKZRMM-OUKQBFOZSA-N O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1cccc2ccccc12 chembl_34 4.0 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JIQAZRYUEUDPSK-BQYQJAHWSA-N Cc1cc(C)cc(NC(=O)/C=C/C(=O)NC2Cc3ccccc3NC2=O)c1 chembl_34 4.0 4.0 6.0 [] [] ['Alkaloids'] fungi +FSWUYDYEKYVBNB-ROTHAVQBSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)CNC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)CNC(=O)OCc1ccccc1 chembl_34 7.0 6.0 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NLIQEHNSDVFLMD-WHSBNVNDSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@H](C)NC(=O)OCc1ccccc1 chembl_34 7.0 6.0 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NLIQEHNSDVFLMD-SZIHETLKSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@@H](C)NC(=O)OCc1ccccc1 chembl_34 6.5 6.0 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NLIQEHNSDVFLMD-SWFIDBNOSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)C(C)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)C(C)NC(=O)OCc1ccccc1 chembl_34 6.5 6.5 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DIFODQHJBKSAGQ-FKLNHMPVSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C chembl_34 6.5 7.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QETJCUBXCDCIGV-YESXUMTPSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 chembl_34 7.0 7.0 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CSQNVLDEIUKPDH-XGPATPJYSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](CCSC)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1 chembl_34 7.0 7.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CSQNVLDEIUKPDH-GVMANYFBSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](CCSC)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@@H](CCSC)NC(=O)OCc1ccccc1 chembl_34 7.0 6.0 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OEUYFJNDZZNZRO-ZWMWTHBGSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 chembl_34 7.0 7.0 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CWIWHQAQCOAVNR-YMXUPZITSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 chembl_34 6.5 7.0 6.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +PYAAIAHTSHPTFG-CETJOCOFSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](CCC(N)=O)NC(=O)OCc3ccccc3)c(OC)c2)ccc1OC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1 chembl_34 6.5 6.0 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IUMSDLRFCSRJNP-OSRWQZPJSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)c(OC)c2)ccc1OC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21 chembl_34 6.0 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +APRHGZIZHJOFHC-ARNUZWNJSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)c(OC)c2)ccc1OC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21 chembl_34 6.0 7.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YQUQIHKXSVJSJE-BHOQDYAZSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C chembl_34 6.5 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SVWHWLSAIYAWOD-QKJVMVDXSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](CCC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)c(OC)c2)ccc1OC(=O)[C@H](CCC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 chembl_34 6.5 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YLZALXQMJYPKDN-SPYVAMMKSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](CCSC)NC(=O)OCC3c4ccccc4-c4ccccc43)c(OC)c2)ccc1OC(=O)[C@H](CCSC)NC(=O)OCC1c2ccccc2-c2ccccc21 chembl_34 7.0 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JIJPQYUBXNAQOQ-AICPXEMBSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)c(OC)c2)ccc1OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 chembl_34 7.0 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KALUXRQIAJWYEF-NQCFXFOASA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)CNC(=O)OC(C)(C)C)c(OC)c2)ccc1OC(=O)CNC(=O)OC(C)(C)C chembl_34 6.5 7.0 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HAJLZQVZARKWHU-XQAYIPMRSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(OC)c2)ccc1OC(=O)[C@H](C)NC(=O)OC(C)(C)C chembl_34 7.0 6.5 6.0 [] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HAJLZQVZARKWHU-KLOPRGCGSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c(OC)c2)ccc1OC(=O)[C@@H](C)NC(=O)OC(C)(C)C chembl_34 6.5 7.0 6.0 [] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HAJLZQVZARKWHU-CDJDTEHISA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)C(C)NC(=O)OC(C)(C)C)c(OC)c2)ccc1OC(=O)C(C)NC(=O)OC(C)(C)C chembl_34 7.0 7.0 6.0 [] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AUWYLIWVEOHRFX-YEVCBOCRSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)CCNC(=O)OC(C)(C)C)c(OC)c2)ccc1OC(=O)CCNC(=O)OC(C)(C)C chembl_34 7.0 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WYLBGVONVXPMCZ-HOWOXUTKSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C chembl_34 6.5 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GFELBOWGTCWZKG-KXOMXLRQSA-N CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)c(OC)c2)cc1OC chembl_34 7.0 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NUACJPWVQKMMPN-CGCBAFSNSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)c(OC)c2)ccc1OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C chembl_34 6.0 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +NUACJPWVQKMMPN-BBKQAJSMSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)c(OC)c2)ccc1OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C chembl_34 7.0 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CJAFYAIGZXASQD-KLDWLVCQSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c(OC)c2)ccc1OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C chembl_34 7.0 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BZWJJZNLKDTLBR-GOMUCFGISA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)c(OC)c2)ccc1OC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C chembl_34 7.0 6.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OQJZTNHZLSUMBZ-LPCTXOBRSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)CN)c(OC)c2)ccc1OC(=O)CN.Cl.Cl chembl_34 6.5 6.5 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WNWTXKUPRAFIMU-OIGGKSFTSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](C)N)c(OC)c2)ccc1OC(=O)[C@H](C)N.Cl.Cl chembl_34 6.0 6.5 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WNWTXKUPRAFIMU-RBIRPMDDSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](C)N)c(OC)c2)ccc1OC(=O)[C@@H](C)N.Cl.Cl chembl_34 7.0 6.5 7.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] fungi +WNWTXKUPRAFIMU-VJYAGWLBSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)C(C)N)c(OC)c2)ccc1OC(=O)C(C)N.Cl.Cl chembl_34 7.0 6.5 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MMGDHAGXXGZMBX-ILJQXBGWSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)CCN)c(OC)c2)ccc1OC(=O)CCN.Cl.Cl chembl_34 6.0 6.0 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] fungi +LROQLTUCEIEMCN-YIJGQMHISA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](N)C(C)C)c(OC)c2)ccc1OC(=O)[C@@H](N)C(C)C.Cl.Cl chembl_34 7.0 7.0 7.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] fungi +QGCDSFQYCJZVIZ-MCHQZSAZSA-N CC[C@H](C)[C@H](N)C(=O)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](N)[C@@H](C)CC)c(OC)c2)cc1OC.Cl.Cl chembl_34 6.5 7.0 7.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] fungi +QEIRVZSNOYKGMU-CZRULKTESA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](N)CCSC)c(OC)c2)ccc1OC(=O)[C@@H](N)CCSC.Cl.Cl chembl_34 6.5 6.5 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QEIRVZSNOYKGMU-LEINSOSISA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@H](N)CCSC)c(OC)c2)ccc1OC(=O)[C@H](N)CCSC.Cl.Cl chembl_34 7.0 6.5 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VKCGZLAFIDAYQL-XJSBWDBJSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](N)Cc3ccccc3)c(OC)c2)ccc1OC(=O)[C@@H](N)Cc1ccccc1.Cl.Cl chembl_34 6.5 6.5 6.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JAPJRFIUNKQBQS-PIZMQAQHSA-N COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)[C@@H](N)CCC(N)=O)c(OC)c2)ccc1OC(=O)[C@@H](N)CCC(N)=O.Cl.Cl chembl_34 6.5 6.5 7.0 [] [] [] fungi +WZCWQASHAZBXPH-UHFFFAOYSA-N COc1cc(CNC(=O)c2ccc([N+](=O)[O-])s2)ccc1OC(=O)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +XLNVVALHCUTHDW-UHFFFAOYSA-N COc1cc(CNC(=O)c2ccc([N+](=O)[O-])s2)ccc1OC(=O)c1ccc([N+](=O)[O-])o1 chembl_34 5.0 gram-positive +INMUPWXLWRAZLU-UHFFFAOYSA-N COc1cc(CNC(=O)c2ccc([N+](=O)[O-])o2)ccc1OC(=O)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 gram-positive +LKXLTCPAUCJVJF-UHFFFAOYSA-N COc1cc(CNC(=O)c2ccc([N+](=O)[O-])o2)ccc1OC(=O)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +KUSPIFBHQPXFMD-UHFFFAOYSA-N COc1cc(OC(=O)c2ccc([N+](=O)[O-])s2)ccc1CNC(=O)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +OYEYXNDSNQDFQY-UHFFFAOYSA-N COc1cc(CNC(=O)c2ccc([N+](=O)[O-])s2)cc(OC)c1OC(=O)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +NSHAFDSRIRKRIV-UHFFFAOYSA-N Cc1cc(CNC(=O)c2ccc([N+](=O)[O-])s2)ccc1OC(=O)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +FYOQEXJARZYBFC-UHFFFAOYSA-N O=C(NCc1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +NQYPHZFUWQMTGV-UHFFFAOYSA-N O=C(NCc1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])s1 chembl_34 5.0 gram-positive +GSXKNVZNZHJQTD-UHFFFAOYSA-N O=C(NCc1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)cc1)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +WITAVWJHAQCFSE-UHFFFAOYSA-N O=C(NCc1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)c(Cl)c1)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +QIUDCFJEXUSZOZ-UHFFFAOYSA-N O=C(NCc1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)c(Br)c1)c1ccc([N+](=O)[O-])s1 chembl_34 5.0 gram-positive +WFCNCZIKQJMMPE-UHFFFAOYSA-N O=C(NCc1ccc(OC(=O)c2ccc([N+](=O)[O-])s2)c(F)c1)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +XFMZNABASPHUIG-UHFFFAOYSA-N CN(Cc1ccc(N(C)C(=O)c2ccc([N+](=O)[O-])s2)cc1)C(=O)c1ccc([N+](=O)[O-])s1 chembl_34 5.0 gram-positive +RKEYKPLDHDXVIT-UHFFFAOYSA-N O=C(NCc1ccc(Oc2ccc([N+](=O)[O-])s2)cc1)c1ccc([N+](=O)[O-])s1 chembl_34 6.0 gram-positive +PAYAXKXWXVSVOU-UHFFFAOYSA-N O=C(NCc1ccc(-c2noc(-c3ccc([N+](=O)[O-])s3)n2)cc1)c1ccc([N+](=O)[O-])s1 chembl_34 6.5 gram-positive +PGOIQLHRWVQTDQ-WQDFSMHNSA-N COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5ccc(C)cc5)CO[C@@H]43)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BYULKEUZKCMARG-QNMIOERPSA-N COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5ccc6c(c5)OCCO6)CO[C@@H]43)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LKJYHMUTUWFTMV-YMACDFMISA-N COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5ccc6c(n5)NC(=O)CO6)CO[C@@H]43)c2n1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QWVOWTQCAWDAIT-LVEBQJTPSA-N COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5cc6c(cn5)OCCO6)CO[C@@H]43)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SGYXYTLJWCGEAO-VCWDAVCJSA-N COc1ccc2nccc(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5ccc6c(c5)OCCO6)CO[C@@H]43)c2c1 chembl_34 5.0 [] [] [] gram-positive +OPVYLOUYHYOUFG-QXONSOMPSA-N COc1ccc2ncc(F)c(CC[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2n1 chembl_34 7.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RKIZSGQAJMZDNW-GMHONNGPSA-N COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5ccc(Cl)c(Cl)c5)CO[C@@H]43)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ASRSKVPXOFXGQT-UHFFFAOYSA-N Clc1ccc(C(Cn2ccnc2)[Se]Cc2ccccc2)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IGECRAJBXFFXTO-UHFFFAOYSA-N Clc1ccc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LVJNBPVUZHXCBA-UHFFFAOYSA-N Clc1ccc(C(Cn2ccnc2)[Se]Cc2ccccc2Cl)c(Cl)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +GFNJHROMQDPZRC-UHFFFAOYSA-N Clc1ccc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OCOOBEHTQOJGBK-UHFFFAOYSA-N Fc1cccc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +SNPUIILYXACJGV-UHFFFAOYSA-N Fc1ccc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CXWBMQZTZZZSKJ-UHFFFAOYSA-N Clc1ccc(C(Cn2ccnc2)[Se]Cc2ccccc2Br)c(Cl)c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +RYTVCQWDTFMGLH-UHFFFAOYSA-N Clc1ccc(C(Cn2ccnc2)[Se]Cc2ccc(Br)cc2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HKHIYGWQQVZXEI-UHFFFAOYSA-N Fc1ccc(Br)c(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +QOAWFERTQPXDGK-UHFFFAOYSA-N COc1cc(Br)c(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1OC chembl_34 5.0 [] ['Histidine alkaloids'] ['Alkaloids'] fungi +FVJBQPPFEWYHOQ-UHFFFAOYSA-N COc1cc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc(OC)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MITDOVYFXGEJEM-UHFFFAOYSA-N COc1cccc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +CQCUZYWNHYIYHV-UHFFFAOYSA-N COc1ccc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +UNLOOVGBNUPNFZ-UHFFFAOYSA-N Cc1ccc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1C chembl_34 5.0 [] [] ['Alkaloids'] fungi +QWLQVPNLDGUGPZ-UHFFFAOYSA-N Cc1cccc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MBKOIKDDYKKXFI-UHFFFAOYSA-N Cc1ccc(C[Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +LOLRWVMTEQVJCX-UHFFFAOYSA-N Fc1ccc(C(Cn2ccnc2)[Se]Cc2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +GRJWDMJBIUKXIM-UHFFFAOYSA-N Fc1ccc(C(Cn2ccnc2)[Se]Cc2ccc(Cl)cc2Cl)c(F)c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +QBJXLBXNTOUYSU-UHFFFAOYSA-N Fc1ccc(C(Cn2ccnc2)[Se]Cc2ccccc2Cl)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DMAYUGWLGPZKMU-UHFFFAOYSA-N Fc1ccc(C(Cn2ccnc2)[Se]Cc2ccc(Cl)cc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DXQPEWCGJPXSKA-UHFFFAOYSA-N Fc1cccc(C[Se]C(Cn2ccnc2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QBJGPESSXBJTHH-UHFFFAOYSA-N Fc1ccc(C[Se]C(Cn2ccnc2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SXHJJTJGPYLSKG-UHFFFAOYSA-N Fc1ccc(C(Cn2ccnc2)[Se]Cc2ccccc2Br)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +HGNGKYOKKWXFAW-UHFFFAOYSA-N Fc1ccc(C(Cn2ccnc2)[Se]Cc2ccc(Br)cc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KPCROVHUYFFDJR-UHFFFAOYSA-N COc1cc(C[Se]C(Cn2ccnc2)c2ccc(F)cc2F)cc(OC)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ULMKMJCWGXORLM-UHFFFAOYSA-N COc1cccc(C[Se]C(Cn2ccnc2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CKKIUTPYALQDAQ-UHFFFAOYSA-N COc1ccc(C[Se]C(Cn2ccnc2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RFKWXNCACCLGSZ-UHFFFAOYSA-N Cc1ccc(C[Se]C(Cn2ccnc2)c2ccc(F)cc2F)cc1C chembl_34 6.0 [] [] ['Alkaloids'] fungi +OTMHLIMTDSHDLV-UHFFFAOYSA-N Cc1cccc(C[Se]C(Cn2ccnc2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +AYNOGSOATIUOIC-UHFFFAOYSA-N Cc1ccc(C[Se]C(Cn2ccnc2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HABYALPFFBTYSS-CMDGGOBGSA-N CCCC1c2cc(C)c(C)cc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WEOHMFQXNAIIAE-BQYQJAHWSA-N COc1cc2c(cc1OC)C(C1CC1)N(C(=O)/C=C/c1cc(Cc3cnc(N)nc3N)cc(OC)c1OC)N=C2 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FGVRLYHKYXCWES-CMDGGOBGSA-N CCCC1c2cc(OC)c(OC)cc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +HYYBABOKPJLUIN-UHFFFAOYSA-N Cc1cccc(Nc2ccccc2C(=O)O)c1C chembl_34 4.0 [] ['Small peptides'] ['Shikimates and Phenylpropanoids'] acid-fast +BSYNRYMUTXBXSQ-UHFFFAOYSA-N CC(=O)Oc1ccccc1C(=O)O chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] acid-fast +GAOFEIZOKQRWGC-UHFFFAOYSA-M Cc1ccc([N+]2=C3CCCCCN3C(O)(c3ccc(-c4ccccc4)cc3)C2)cc1.[Br-] chembl_34 5.0 gram-positive +IZRDZPWQIUATSS-UHFFFAOYSA-M CCOc1ccc(-[n+]2cc(-c3ccc(-c4ccccc4)cc3)n3c2CCCCC3)cc1.[Br-] chembl_34 5.0 4.0 5.0 fungi +ORNJIQMCENOCKQ-UHFFFAOYSA-M CCc1ccc([N+]2=C3CCCCCN3C(O)(c3ccc(-c4ccccc4)cc3)C2)cc1.[Br-] chembl_34 5.0 4.0 4.0 gram-positive +WXLNPJOZTAVASD-UHFFFAOYSA-M COc1ccccc1[N+]1=C2CCCCCN2C(O)(c2ccc(-c3ccccc3)cc2)C1.[Br-] chembl_34 5.0 4.5 gram-positive +UNGGLHSJKBXQIS-UHFFFAOYSA-M COc1ccc([N+]2=C3CCCCCN3C(O)(c3ccc(-c4ccccc4)cc3)C2)cc1.[Br-] chembl_34 5.0 4.0 gram-positive +VTHDVPVCOCHDND-UHFFFAOYSA-M CCOc1ccc([N+]2=C3CCCCCN3C(O)(c3ccc(-c4ccccc4)cc3)C2)cc1.[Br-] chembl_34 5.0 4.0 gram-positive +GZPPFQUANNYXPA-UHFFFAOYSA-M OC1(c2ccc(-c3ccccc3)cc2)C[N+](c2ccc(Cl)cc2)=C2CCCCCN21.[Br-] chembl_34 5.0 4.0 gram-positive +KGGNCJMZEDVYFK-UHFFFAOYSA-M OC1(c2ccc(-c3ccccc3)cc2)C[N+](c2ccc(OC(F)F)cc2)=C2CCCCCN21.[Br-] chembl_34 5.0 gram-positive +IUTVHFWHLYRURB-UHFFFAOYSA-M COc1ccc([N+]2=C3CCCCCN3C(O)(c3ccc(-c4ccccc4)cc3)C2)c(OC)c1.[Br-] chembl_34 5.0 4.0 4.0 gram-positive +HVKVTPRVQWXFQD-UHFFFAOYSA-M OC1(c2ccc(-c3ccccc3)cc2)C[N+](c2ccc3c(c2)OCO3)=C2CCCCCN21.[Br-] chembl_34 4.0 gram-positive +TUWCYTIBAHGCRL-UHFFFAOYSA-M Cc1ccc(-[n+]2cc(-c3ccc(-c4ccccc4)cc3)n3c2CCCCC3)cc1.[Br-] chembl_34 5.0 5.0 fungi +GKVTXWYBIQNZOS-UHFFFAOYSA-M CCc1ccc(-[n+]2cc(-c3ccc(-c4ccccc4)cc3)n3c2CCCCC3)cc1.[Br-] chembl_34 5.0 4.0 5.0 fungi +VVIDCCRYMLRCRN-UHFFFAOYSA-M OC1(c2ccc(-c3ccccc3)cc2)C[N+](c2ccccc2)=C2CCCCCN21.[Br-] chembl_34 4.0 gram-positive +BISPBXFUKNXOQY-LWOQYNTDSA-N CC1=C[C@@H]2CN(C(=O)N2OS(=O)(=O)O)C1C(N)=O chembl_34, spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +RUDGJWAKUPBPKU-SVRRBLITSA-N CC1=C[C@@H]2CN(C(=O)N2OCC(=O)O)[C@@H]1C(N)=O chembl_34 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HBJXCJGYADJSFE-VQVTYTSYSA-N CC1=C[C@@H]2CN(C(=O)N2O[C@H](F)C(=O)O)[C@@H]1C(N)=O chembl_34 6.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HBJXCJGYADJSFE-DSYKOEDSSA-N CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(N)=O chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZEICLMMMMGQHIK-BWVDBABLSA-N NC(=O)[C@@H]1C(C2CC2)=C[C@@H]2CN1C(=O)N2O[C@@H](F)C(=O)O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +YFHXDSIOXRFREU-HRDYMLBCSA-N CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCCS(N)(=O)=O chembl_34 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XXDOEORVWMNHIY-KXUCPTDWSA-N CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NC1COC1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +YHANUKIZKPOWPW-DSYKOEDSSA-N CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1c1nnc(C(N)=O)o1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ABPLMHATNQPHNC-HRDYMLBCSA-N CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCCNS(N)(=O)=O chembl_34 6.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +TYGMQYXAGAWAHU-BQBZGAKWSA-N CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(OCC(=O)O)C2=O chembl_34 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +CZCMDCKIUIXEQC-ACZMJKKPSA-N CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(O[C@H](F)C(=O)O)C2=O chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +CZCMDCKIUIXEQC-LYFYHCNISA-N CC1=C[C@@H](C(N)=O)N2C[C@@H]1N(O[C@@H](F)C(=O)O)C2=O chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +SOQURWNDDXDSTI-ZBRSCZCWSA-N CC1=C[C@@H]2CN(C(=O)N2OC(C)(F)C(=O)O)[C@@H]1C(N)=O chembl_34 6.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OPBQWQXRAFJUEL-OUAUKWLOSA-N CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NOCC1CC1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-negative +CZCMDCKIUIXEQC-VQVTYTSYSA-N CC1=C[C@H](C(N)=O)N2C[C@@H]1N(O[C@H](F)C(=O)O)C2=O chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +WPXMPXLBTLZWNT-SFQUDFHCSA-N CCN(CC)CCCNC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(OCC=C(C)C)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZZBCIDSTXCXVME-XNTDXEJSSA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)NCCCN(C)C)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XNHRBOCVPKYGBA-XMHGGMMESA-N CCCCN(CCCC)CCCNC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(OCC=C(C)C)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GUXSJBBGBHRWHE-XNTDXEJSSA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)NCCCN2CCCC2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LFQNHNDYGWNFKU-NTEUORMPSA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)NCCCN2CCN(C)CC2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XPCCXBBRHSYPQG-MDWZMJQESA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)NCCCN)cc1 chembl_34 6.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RPIUSEFDEVAGSL-MEQIQYKBSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(OCC=C(C)C)cc1 chembl_34 6.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BPWRLHKRAUAKSX-CWBDRXANSA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1 chembl_34 6.0 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QSPUZNGVEMRLCP-JMNPJGQWSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(OCC=C(C)C)cc1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GAWMDBNTWDIAKW-CBIVFTRNSA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GDKJCPZYPZFJCW-VCXKGRAASA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)CCCN(C)C)cc1 chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +XHFYUOOYOUTRDN-IFQLAXCMSA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)CCCN)cc1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MHNPJNJBKHZFRJ-MDWZMJQESA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)NCCCNC(=N)N)cc1 chembl_34 6.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GFWRVVCDTLRWPK-KPKJPENVSA-N CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NBSANOMYKBNTQR-NNHOPPIZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN(CC)CC)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RSCHBENJBJDUBV-NNHOPPIZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCOCC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +KGCKONOMDIBFNI-YDFQTTLWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCC(CCO)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DBSOMRAQBJTTDV-XHOJVMHWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCCC(CO)C3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +BRUOBRWFTVPZSO-VXVFVYIQSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCC(O)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SYEUHSBVUONPCP-NNHOPPIZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCCC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LWGXUSGMNQTXMC-CVPIINBPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN(C)C)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BQLIQPSDLKKRGV-ZELDQLDFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCCCC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +PUUQHNJCRNFMNV-ZELDQLDFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(C)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +XSYHGPUMYSGQLV-WFWRMBKZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccccc4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IWOXCDYJGWPYIV-DFMVRLOJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccccc4C)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +BXDMEWWEOGIPGM-DFMVRLOJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4cccc(C)c4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ICMMAPNOJLJGNF-DFMVRLOJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccc(C)cc4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JQWJLUUAWOYBMK-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccccc4F)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +TYSMVRMJRSGECW-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4cccc(F)c4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WHJQBBXUNFLGLF-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccc(F)cc4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ICKYNKXOBLRQER-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccccc4Cl)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CNLBOUNVCQUDMP-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4cccc(Cl)c4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JGIQWZNJPIWXPZ-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccc(Cl)cc4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AFJDPENAQSZBBV-NAFDKDAESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccccc4OC)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LIXYRHPGULDKKF-NAFDKDAESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccc(OC)cc4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YVZTXRQUHNTTAQ-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccccc4O)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DBGRGNFAHAEZGY-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4cccc(O)c4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DNAKLZXMUORJHD-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccc(O)cc4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AMJQFKDGZSPPGO-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccccc4[N+](=O)[O-])CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +JXQIPAQJNXOWAU-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4cccc([N+](=O)[O-])c4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +PNSKHANJLFVHAR-KIVLKYHCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccc2NC(=O)Cn2cc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +QXLRELYGNTYFKO-CMDGGOBGSA-N O=C(/C=C/c1cccc2ccccc12)NCC(=O)NCc1ccncc1 chembl_34 6.5 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +BETJTYJBTTWVDC-SOFGYWHQSA-N O=C(/C=C/c1ccc2ccccc2c1)NCC(=O)NCc1ccncc1 chembl_34 7.0 [] [] [] fungi +MCHILEITPLLRBS-DUXPYHPUSA-N O=C(/C=C/c1ccc2c(c1)OCCO2)NCC(=O)NCc1ccncc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BSXRWLCCPRRYJP-ZHACJKMWSA-N O=C(/C=C/c1cccc2ccccc12)NCC(=O)NCc1cccnc1 chembl_34 6.0 [] [] [] fungi +OTNJXYXYGUHGQT-CSKARUKUSA-N O=C(/C=C/c1ccc2ccccc2c1)NCC(=O)NCc1cccnc1 chembl_34 6.0 [] [] [] fungi +UYILKSFAJIGWNJ-GQCTYLIASA-N O=C(/C=C/c1ccc2c(c1)OCCO2)NCC(=O)NCc1cccnc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BCEBFCVPQPHNCO-MDZDMXLPSA-N CN(CC(=O)NCc1ccncc1)C(=O)/C=C/c1cccc2ccccc12 chembl_34 6.5 [] [] ['Alkaloids'] fungi +NTIXHXXMSQWGIL-VQHVLOKHSA-N CN(CC(=O)NCc1ccncc1)C(=O)/C=C/c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IQDZXOAGXBQRSW-HWKANZROSA-N CN(CC(=O)NCc1ccncc1)C(=O)/C=C/c1ccc2c(c1)OCCO2 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AQTZSEICDQFRNQ-VAWYXSNFSA-N CN(CC(=O)NCc1cccnc1)C(=O)/C=C/c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZUNOFDSWUQYTIT-PKNBQFBNSA-N CN(CC(=O)NCc1cccnc1)C(=O)/C=C/c1ccc2ccccc2c1 chembl_34 6.0 [] [] [] fungi +OQJPKXSLAZTGAP-FNORWQNLSA-N CN(CC(=O)NCc1cccnc1)C(=O)/C=C/c1ccc2c(c1)OCCO2 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VQMDDPGIAKGKHH-LPYMAVHISA-N O=C(NCc1ccncc1)C(=O)N/N=C/c1cccc2ccccc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +POGXEIPEDPYSLH-LPYMAVHISA-N O=C(NCc1ccncc1)C(=O)N/N=C/c1ccc2ccccc2c1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YFHQBUFKSMOBNP-RGVLZGJSSA-N O=C(NCc1ccncc1)C(=O)N/N=C/c1ccc2c(c1)OCCO2 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WCJPZXGXVZOTFX-LPYMAVHISA-N O=C(NCc1cccnc1)C(=O)N/N=C/c1cccc2ccccc12 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MUVZAQOANVKKJG-LPYMAVHISA-N O=C(NCc1cccnc1)C(=O)N/N=C/c1ccc2ccccc2c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LZKMLSSEPTZMMH-RGVLZGJSSA-N O=C(NCc1cccnc1)C(=O)N/N=C/c1ccc2c(c1)OCCO2 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UGMOEGOHBXARMT-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NC(Cn1ccnc1)C(=O)NCc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +KXTRWMVQMNIXPX-ACCUITESSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(Cn1ccnc1)C(=O)NCc1ccccc1 chembl_34 5.5 [] [] ['Amino acids and Peptides'] fungi +HVADZCZBTLXUAN-VQHVLOKHSA-N O=C(/C=C/c1ccc2c(c1)OCCO2)NC(Cn1ccnc1)C(=O)NCc1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ITRSXKHNHGYCHY-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NC(Cn1ccnc1)C(=O)Nc1ccccc1 chembl_34 5.0 [] [] [] fungi +LTJASBKDTKHWNM-ACCUITESSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(Cn1ccnc1)C(=O)Nc1ccccc1 chembl_34 6.0 [] [] [] fungi +UCPCABJYZHPLEM-VQHVLOKHSA-N O=C(/C=C/c1ccc2c(c1)OCCO2)NC(Cn1ccnc1)C(=O)Nc1ccccc1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JBQKSGYKEAAGEH-UHFFFAOYSA-N O=Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 5.0 4.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +PSTRWPULMUETGX-UHFFFAOYSA-N O=Nc1c(C(F)(F)F)n[nH]c1-c1cccs1 chembl_34 5.0 4.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +JDOBTNSNDVPIHW-UHFFFAOYSA-N O=Nc1c(C(F)(F)F)n[nH]c1-c1ccco1 chembl_34 5.0 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +OGKCZHPNXNCUKO-UHFFFAOYSA-N Cn1nc(C(F)(F)F)c(N=O)c1-c1cccs1 chembl_34 3.0 5.0 5.0 [] [] ['Alkaloids'] fungi +IKLFTBBSHXHYMZ-UHFFFAOYSA-N Cn1nc(C(F)(F)F)c(N=O)c1-c1ccco1 chembl_34 5.0 4.0 5.0 5.0 [] [] ['Alkaloids'] fungi +FUUUYEKJSWXKOR-UHFFFAOYSA-N Cc1[nH]nc(C(F)(F)F)c1N=O chembl_34 5.0 4.0 4.0 6.0 [] [] ['Alkaloids'] acid-fast +DVAWWIAFDGLDLA-UHFFFAOYSA-N Cl.Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +MBZHIFVSXWCFSF-UHFFFAOYSA-N Cl.Cn1nc(C(F)(F)F)c(N)c1-c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +JCOBKZZORWAXAT-UHFFFAOYSA-N Cl.Cn1nc(C(F)(F)F)c(N)c1-c1cccs1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] acid-fast +BORFEDDXYJQHIV-UHFFFAOYSA-N Cn1nc(C(F)(F)F)c(N=O)c1-c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +TUIBLHRNILNRTJ-UHFFFAOYSA-N CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(N=O)c2-c2ccccc2)cc1 chembl_34 5.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WCWZGHUMYJWSKX-UHFFFAOYSA-N Cc1ccc(-c2c(N=O)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-negative +OOLFFSYGFOPFMN-KGENOOAVSA-N O/N=C1\C(c2ccccc2)=NN(c2ccccc2)C1(O)C(F)(F)F chembl_34 5.0 5.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FISJFWZYDAOEQE-UHFFFAOYSA-N Cl.Nc1c(C(F)(F)F)n[nH]c1-c1cccs1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +OPJZICKTIVDIDI-UHFFFAOYSA-N CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(N)c2-c2ccccc2)cc1.Cl chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BYSWGQWJBYABSA-UHFFFAOYSA-N Cc1ccc(-c2c(N)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +RIIHJPZVLFBVPJ-UHFFFAOYSA-N Cc1ccc(C2=CC(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 ['Bisnaphthalenes', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +ZIQBUYZVPJCOJW-UHFFFAOYSA-N CC(C)c1ccc(C2=CC(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +JHGRPDVGSMDIPT-UHFFFAOYSA-N N#Cc1ccc(C2=CC(=O)c3ccccc3C2=O)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +YWGVIXNBUQHLGZ-UHFFFAOYSA-N O=C1C=C(c2ccc(C(=O)N3CCCCC3)cc2)C(=O)c2ccccc21 chembl_34 4.0 [] [] ['Polyketides'] acid-fast +GFUNQZFHWSRWRX-UHFFFAOYSA-N O=C1C=C(c2ccco2)C(=O)c2ccccc21 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +DQMZLUSILZMNKI-UHFFFAOYSA-N O=C1C=C(c2cnc3ccccc3c2)C(=O)c2ccccc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +ODVMCMKPLOWMCY-UHFFFAOYSA-N O=C1C=C(c2ccc(F)nc2)C(=O)c2ccccc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +CQXWGFXLHLMTAP-UHFFFAOYSA-N O=C1C=C(c2ccc(Cl)nc2)C(=O)c2ccccc21 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +ATMLLUNHBNEJKH-UHFFFAOYSA-N O=C1C=C(c2cnc(Cl)nc2)C(=O)c2ccccc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +NURORKNENNQKSS-UHFFFAOYSA-N O=C1C=C(c2ccc(F)cc2)C(=O)c2ccccc21 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +XQEOWTYNOPAHNQ-UHFFFAOYSA-N O=C1C=C(c2ccc(Cl)cc2)C(=O)c2ccccc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +XYCDBTJKGMFINX-UHFFFAOYSA-N O=C1C=C(c2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +STWZAFDETRFYGX-UHFFFAOYSA-N O=C1C=C(c2ccc(OC(F)(F)F)cc2)C(=O)c2ccccc21 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +ALFZYANHFZGQNY-UHFFFAOYSA-N O=C1C=C(c2cccc(OC(F)(F)F)c2)C(=O)c2ccccc21 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +UERHUTCOHMHQMH-UHFFFAOYSA-N CC1CCN(Cc2c(O)ccc3oc4c5ccccc5oc(=O)c4c23)CC1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +COJYQISVXAULDA-PBXYHTHBSA-N C=C1C[C@@]23CC[C@@H]1C[C@H]2[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)[C@@H]1O[C@@H]13 chembl_34 5.0 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HRWHFZDTXBEULL-CKXMXMCGSA-N C=C1C[C@]23C=C(Sc4ccc(C)cc4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 5.5 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AUKYKITVVLSYDF-QENXYIFXSA-N C=C1C[C@]23C=C(Sc4ccoc4C)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XEVQJZCQCXRTCV-BUMVFUDHSA-N C=C1C[C@]23C=C(Sc4ccc(Br)cc4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WOHXJLQPBUBGHW-CKXMXMCGSA-N C=C1C[C@]23C=C(Sc4ccccc4C)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZEDLFCYMHFMDCE-VFYZHTGASA-N C=C1C[C@]23C=C(SCc4ccccc4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XKBFQQDUEXXVIS-VBPSCBQFSA-N C=C1C[C@]23C=C(SCCO)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VMUQDCFNURPTCI-RSSVAIOBSA-N C=C1C[C@]23C=C(Sc4ncccn4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JLPSJDXGUDIZPZ-GHBSWYQYSA-N C=C1C[C@]23C=C(SCCC)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NVVWYBOXPUFELH-GHBSWYQYSA-N C=CCSC1=C[C@]23CC[C@H](C[C@H]2[C@](C)(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C1=O)C(=C)C3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DSVFQJFGRYCHLF-RSSVAIOBSA-N C=C1C[C@]23C=C(SC(C)(C)C)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CGVLJBQTQXYTKV-LLOZQTGWSA-N C=C1C[C@]23C=C(Sc4ccccn4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ASAHAFOLXSXXTA-RSSVAIOBSA-N C=C1C[C@]23C=C(Sc4cccs4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OJKIOHUBIWPLEF-BUMVFUDHSA-N C=C1C[C@]23C=C(Sc4ccc(I)cc4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 5.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RFRXEYDNDLMBII-CQHLWJJXSA-N C=C1C[C@]23C=C(SC4CCCCC4)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3 chembl_34 6.0 ['Platensimycin and Platencins'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CAJIACUBGIPLMV-ULAYLMRQSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FJKDSFOFIYMGIF-ZYOSEPHCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YLZLSRVIKJFZFW-SUICHIILSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)O)C(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XEJYCGFPFMHGGH-BFLMRKJQSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WNQRDACRZGFRLW-KRCZKKGXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N/N=C/c4ccc(-c5ccccc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CUYLPKYWJJAKBE-DPCFOXFZSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NNCc4ccc(-c5ccccc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OHDRPWNLVORTBG-KBDBBQBPSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N/N=C/c4ccc(-c5ccc(Cl)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZSLLCBPWHYQMHI-CZABSZFKSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NNCc4ccc(-c5ccc(Cl)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZZOAXQAHZFSJNU-OUTJQEJLSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N/N=C/c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CDKOYSHFIWUWFI-CZABSZFKSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NNCc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ULRRGKYWQHXYSI-DOHJCIEDSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N/N=C/c4ccccc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SJOZDILQEPDWGD-FFGMUQTISA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NNCc4ccccc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JIEHPMIJVAACFN-ZYOSEPHCSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 4.0 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WJCZHUWTEKABIV-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WJCZHUWTEKABIV-CYBMUJFWSA-N Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12 chembl_34, spark 5.75 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UNHCYVLSOPVNDQ-CYBMUJFWSA-N Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(C(N)=O)c(=O)n(C3CC3)c12 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CIIDOQJEHOCOSD-OAHLLOKOSA-N Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(C#N)c(=O)n(C3CC3)c12 chembl_34 7.0 gram-positive +OCHNPWIUUCBZLD-CYBMUJFWSA-N Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(-c3noc(=O)[nH]3)c(=O)n(C3CC3)c12 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HVKHWZLIHFKVHC-CYBMUJFWSA-N Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(-c3n[nH]c(=O)o3)c(=O)n(C3CC3)c12 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LMWFNTWXZNYTPS-CQSZACIVSA-N Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(-c3ncon3)c(=O)n(C3CC3)c12 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KFCKXRAOOCXPGW-CQSZACIVSA-N Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(-c3nnco3)c(=O)n(C3CC3)c12 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UXYIXMBGRRMYMF-OAHLLOKOSA-N Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(Cc3n[nH]c(=O)o3)c(=O)n(C3CC3)c12 chembl_34 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KBRLZXDMPRFYEO-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(-c3cc(O)no3)cc(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ORDBGTIGMPYICC-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(-c3noc(=S)[nH]3)cc(=O)n(C3CC3)c12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PXIYUDQXPCQEAR-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(-c3n[nH]c(=O)o3)cc(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YBMVWTSCNLKTSW-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3cc(O)no3)cc(=O)n(C3CC3)c12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JDDBLWCZRVGROH-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3noc(=S)[nH]3)cc(=O)n(C3CC3)c12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FNALLTQTCRIXSH-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3noc(=O)[nH]3)cc(=O)n(C3CC3)c12 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JFQZZVALWNJFCJ-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3n[nH]c(=O)o3)cc(=O)n(C3CC3)c12 chembl_34 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CSWKARXVIRZSQK-UHFFFAOYSA-N Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(CC(=O)N(C)C)cc(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PJKALEQFHVDDFX-GARJFASQSA-N C[C@H](N)[C@@H]1CCN(c2c(F)cc3cc(C(=O)O)c(=O)n4c3c2OC[C@@H]4C)C1 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KUJKUYSIFHKKCZ-CMPLNLGQSA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KUJKUYSIFHKKCZ-ZYHUDNBSSA-N C[C@@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TVCFBOWWEJUJPT-WCQYABFASA-N C[C@H]1CCOc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PKZNNYVNRZLNTA-WCQYABFASA-N C[C@H]1CCc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HBBRUUXKEORNDR-CMPLNLGQSA-N C[C@H]1Cc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34, spark 5.75 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NUHUDIDQMWVCFK-VHSXEESVSA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)c(F)c3cc(C(=O)O)c(=O)n1c23 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBJQWJFIUJKGOI-VHSXEESVSA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)c(N)c3cc(C(=O)O)c(=O)n1c23 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QKDOIDYWVJONBD-WDEREUQCSA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)c(C#N)c3cc(C(=O)O)c(=O)n1c23 chembl_34 6.5 gram-positive +XMQUOXNOZPUALZ-WCQYABFASA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)ccc3cc(C(=O)O)c(=O)n1c23 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UBXWPPSKTSEMCT-WDEREUQCSA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)cc(F)c3cc(C(=O)O)c(=O)n1c23 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UYMSSJHOLGXPSV-WDEREUQCSA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)cc(Cl)c3cc(C(=O)O)c(=O)n1c23 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UIQUAODCPDHFRJ-WCQYABFASA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)cc(C#N)c3cc(C(=O)O)c(=O)n1c23 chembl_34 6.5 gram-positive +ZTOQZKCNFOGJJV-SMDDNHRTSA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(C#N)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 6.0 gram-positive +FXIINTMFVDAJRH-CMPLNLGQSA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(Cl)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NAEUJJBZHDUSRS-WCQYABFASA-N COc1cc2cc(C(=O)O)c(=O)n3c2c(c1N1CC[C@@H](C2(N)CC2)C1)OC[C@@H]3C chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PYGRTJKSHDNWGQ-WCQYABFASA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CCC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WTNBAWLQQINDCE-AMGKYWFPSA-N C[C@H]1COc2c(N3CC(CN)C4(CCC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FMJZGODKERPZKC-JTQLQIEISA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +JOMZRFMMZHIQMW-ZIBATOQPSA-N C[C@H]1COc2c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LYFLKGKDAYQPOZ-JTQLQIEISA-N C[C@H]1COc2c(N3CCC(=C(Cl)CN)CC3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UAMAHXNRWAKTLT-WPRPVWTQSA-N C[C@H]1COc2c(N3CC[C@H](N)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34, spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QLZMUNVLRNLEMV-WPRPVWTQSA-N C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UQCFZXUZBMASIK-KHJVZFFJSA-N C[C@H]1COc2c(N3C[C@@H]4CCC[C@H](N)[C@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34, spark 6.75 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ALUXKMSIMHIJRT-ZEQHWRKHSA-N C[C@H]1COc2c(N3C[C@@H]4[C@H](N)CCO[C@@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34, spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UIZOHHGLVPJCAZ-SBFWABLESA-N C[C@H]1COc2c(N3C[C@H]4C[C@@H](OC(F)F)C[C@@H](N)[C@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YIPKUGQJNMRFTR-NWDGAFQWSA-N Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(O)c(=O)n(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZSQKBATYFNVVBB-VHSXEESVSA-N C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)c(Cl)c3cc(C(=O)O)c(=O)n1c23 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UQCFZXUZBMASIK-FJXFWJLJSA-N C[C@H]1COc2c(N3C[C@H]4CCC[C@@H](N)[C@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34, spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ALUXKMSIMHIJRT-WRESQXIRSA-N C[C@H]1COc2c(N3C[C@H]4[C@H](C3)OCC[C@@H]4N)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34, spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GBRGAQHZSOBSEV-MYEMLMPRSA-N CO[C@@H]1C[C@@H]2CN(c3c(F)cc4cc(C(=O)O)c(=O)n5c4c3OC[C@@H]5C)C[C@@H]2[C@H](N)C1 chembl_34, spark 6.75 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQOPAGVJWDRDPL-XULZOUGVSA-N C[C@H]1COc2c(N3C[C@H]4C[C@H](F)C[C@@H](N)[C@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34, spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RSDFGTPMONMMRE-XPGAZNKBSA-N C[C@H]1COc2c(N3C[C@H]4CC(F)(F)C[C@@H](N)[C@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RIVCWACPRJIJQK-ROUWPORVSA-N CO[C@@H]1CC[C@@H](N)[C@H]2CN(c3c(F)cc4cc(C(=O)O)c(=O)n5c4c3OC[C@@H]5C)C[C@H]21 chembl_34, spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PETNFCBNMGFARB-GCVYGYKWSA-N C[C@H]1COc2c(N3C[C@@H]4[C@H](N)CCC(F)(F)[C@@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23 chembl_34, spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DLGMVQXWJRCHMV-BFAIENCSSA-N CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1)C(=O)O chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XVAXYUIMQCBLNZ-CWMANEIYSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1)C(=O)O chembl_34 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XVAXYUIMQCBLNZ-VRYCXASFSA-N C[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SC[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1)C(=O)O chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BJVOKJXLICGBLJ-OGELVBSKSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1 chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YXNLGXRUKAAFNW-BFAIENCSSA-N Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1 chembl_34 6.5 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ODTKLVLHXPPREX-JQKXTGDSSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H]2CC(=O)O[C@@]23C(=O)O)c(Cl)s1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KAJHZGSVKMMXEA-KFQVEHGUSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H]2CC(=O)O[C@@]23C(=O)O)ns1 chembl_34 6.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YKKPZZWWZMJNPM-LVYQGGLSSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2[S@@+]([O-])C[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1 chembl_34 7.0 gram-negative +YKKPZZWWZMJNPM-VYBLEGCUSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2[S@+]([O-])C[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1 chembl_34 6.0 gram-negative +VDPURUJYIPVCQC-OGELVBSKSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2S(=O)(=O)C[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1 chembl_34 6.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MYRXCTIABGECLH-OKWAKFRCSA-N C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1[S@@+]([O-])C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1)C(=O)O chembl_34 6.0 gram-negative +MYRXCTIABGECLH-HCPYKJSJSA-N C[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1[S@@+]([O-])C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1)C(=O)O chembl_34 7.0 gram-negative +NTLSIQKITYICPS-PJWHSLBLSA-N Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N3[C@@H]2[S@@+]([O-])C[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1 chembl_34 6.5 gram-negative +KWRDULPOBLZFNN-IRCGDWLSSA-N Nc1nc(/C(=N/OCC(=O)O)C(=O)N[C@@H]2C(=O)N3[C@@H]2[S@@+]([O-])C[C@@H]2CC(=O)O[C@@]23C(=O)O)ns1 chembl_34 6.0 gram-negative +KEYVOENCZUPOKD-OTDXEMGKSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1[S@@+]([O-])C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1csc(N)n1 chembl_34 6.0 gram-negative +WZPBZJONDBGPKJ-IYZXUIDESA-N C[C@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O chembl_34 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LKYQMGQVBWPZDZ-VMPITWQZSA-N C/C=C(\C)c1c(Cl)c(O)c(C)c(O)c1Oc1cc(C)c(Cl)c(O)c1 chembl_34 5.5 7.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] fungi +ZPPIKBUIYSSQEH-WEVVVXLNSA-N C/C=C(\C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2 chembl_34 6.0 6.5 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +KZPINWADEGOBQG-VMPITWQZSA-N C/C=C(\C)c1cc(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2 chembl_34 5.5 5.5 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +FCMYLROGVKJIDN-FNORWQNLSA-N C/C=C(\C)c1c(Cl)c(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2 chembl_34 6.0 6.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +XEQDVQKKHOQZEP-AATRIKPKSA-N C/C=C(\C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2 chembl_34 6.0 6.5 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +DFNFONZYWQXTIJ-VMPITWQZSA-N C/C=C(\C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2 chembl_34 6.5 6.5 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +AQEVIPMAHKXMTE-AMMQDNIMSA-N C/C=C(\C)c1cc(O)c(C)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(/C(C)=C/C)c1O2 chembl_34 6.0 6.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +OVJRTDOGXSNLMB-BJMVGYQFSA-N C/C=C(\C)c1cc(O)c(C)c(OC(=O)c2c(C)cc(O)cc2O)c1 chembl_34 5.5 5.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +MSAPYHMOHNMMPH-WEVVVXLNSA-N C/C=C(\C)c1cc(OC(=O)c2c(C)cc(O)cc2O)c(C)c(O)c1C(=O)O chembl_34 5.0 6.5 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] fungi +DAFJHRXBVKKWQR-IWXKUNQBSA-N C/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)Oc1cc2c(c(O)c1C)C(=O)O[C@@]2(C)CC chembl_34 5.0 6.5 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] fungi +MQRHCNRZGMQERA-INOXDZRUSA-N C/C=C(\C)c1cc(O)c(C)c(OC(=O)c2c(/C(C)=C/C)cc(O)c(C)c2O)c1 chembl_34 7.0 7.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] fungi +NQVZUYJZFVVHKX-LBPRGKRZSA-N CC[C@]1(C)OC(=O)c2c1cc(O)c(C)c2O chembl_34 6.0 6.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +YTCVPMVUPQABQB-VHSXEESVSA-N Cc1cc(O)cc(O)c1C(=O)OC[C@@H](O)[C@@H](O)CO chembl_34 6.5 6.5 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +CCZDEJUBTZYSBB-FNORWQNLSA-N C/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)OC chembl_34 5.0 6.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +NCCWCZLEACWJIN-UHFFFAOYSA-N COC(=O)c1c(C)cc(O)cc1O chembl_34 6.5 6.5 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +AFYQBJVTCNGMKK-QPJJXVBHSA-N C/C=C(\C)c1cc(O)c(C)c(O)c1 chembl_34 5.5 6.0 [] [] [] fungi +JJMKBGPTPXPMBH-MKICQXMISA-N C/C=C(\C)c1cc(O)c(C)c2c1Oc1c(C)c(O)cc(/C(C)=C/C)c1C(=O)O2 chembl_34 6.0 6.5 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +NNSBJESOIUHEGF-AMMQDNIMSA-N C/C=C(\C)c1cc(O)c(C)c2c1C(=O)Oc1c(C)c(O)c(Cl)c(/C(C)=C/C)c1O2 chembl_34 6.0 6.5 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +QUPZSFFZSBHXJU-RMKNXTFCSA-N C/C=C(\C)c1cc(O)c(C)c(O)c1Oc1cc(O)c(Cl)c(C)c1C(=O)OC chembl_34 5.0 5.0 ['Depsides', 'Fungal DPEs'] ['Aromatic polyketides', 'Diphenyl ethers (DPEs)'] ['Polyketides'] fungi +JYBXDWXPXSTXCT-SOFGYWHQSA-N C/C=C(\C)c1c(Cl)c(O)c(C)c(O)c1Oc1cc(O)c(Cl)c(C)c1C(=O)OC chembl_34 5.0 6.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] fungi +IMAFNRNBLCRING-NSHDSACASA-N C=C(c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2)[C@H](C)O chembl_34 6.0 6.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] fungi +GZOHFFLUJQDNFV-FQEVSTJZSA-N CC[C@]1(C)OC(=O)c2c1cc(OC(=O)c1c(C)cc(O)cc1O)c(C)c2O chembl_34 5.0 6.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] fungi +LFTHRDXERPBJOF-MKICQXMISA-N C/C=C(\C)c1cc(O)c(C)c(O)c1C(=O)Oc1cc(/C(C)=C/C)c(C(=O)O)c(O)c1C chembl_34 5.5 6.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] fungi +LRRGJDOQTYXYAJ-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccc(Cl)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JNXPQCOXZZIISZ-AHGLXOODSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BFOUTKDECFKTFU-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccccc2Br)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1Br chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZBMXXIBGXNWFLD-HOIZURGESA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cccc(C)c2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1cccc(C)c1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IIIGAIUYTMEILJ-WIOOSHRGSA-N COc1cccc(C(=O)O[C@@H]2[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)c3cccc(OC)c3)[C@](C)(OC)C[C@H]2C)c1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RFGISTJBXWNMGF-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cccc(F)c2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1cccc(F)c1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HDQNTXDIWJGKHP-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cccc(Cl)c2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1cccc(Cl)c1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UTQQXQLOGZBFJC-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cccc(Br)c2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1cccc(Br)c1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RPOHJJPMLQEBIT-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cccc([N+](=O)[O-])c2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1cccc([N+](=O)[O-])c1 chembl_34 4.0 gram-positive +OMPAMVBZDZZYDY-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1cccc(C(F)(F)F)c1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BWEKLXRLBMNOQE-HOIZURGESA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccc(C)cc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccc(C)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QFXIHZMWGOXTJQ-QTWQBKRESA-N CCc1ccc(C(=O)O[C@@H]2[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)c3ccc(CC)cc3)[C@](C)(OC)C[C@H]2C)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MJVQBGCZBHYSAG-KCKFSIOJSA-N CCCc1ccc(C(=O)O[C@@H]2[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)c3ccc(CCC)cc3)[C@](C)(OC)C[C@H]2C)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BSDQBEVZECFVTO-WIOOSHRGSA-N COc1ccc(C(=O)O[C@@H]2[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)c3ccc(OC)cc3)[C@](C)(OC)C[C@H]2C)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SYCXIRQQPNDNEE-QTWQBKRESA-N CCOc1ccc(C(=O)O[C@@H]2[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)c3ccc(OCC)cc3)[C@](C)(OC)C[C@H]2C)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VTFUYZZDTRQEBO-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccc(F)cc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccc(F)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OPULWGSDKUJFAK-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccc(Br)cc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccc(Br)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ARCVLFGIGNXIPU-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-positive +ZOYNCHPFUBUJSL-MGGMONAPSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2ccc(C(F)(F)F)cc2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccc(C(F)(F)F)cc1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BTFIWXDMVFIRHK-HGTGDCLQSA-N CO[C@]1(C)C[C@@H](C)[C@H](OC(=O)c2cc(Cl)cc(Cl)c2)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1cc(Cl)cc(Cl)c1 chembl_34 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ORDJACLXBMHOQK-UHFFFAOYSA-N COc1cc(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(cc(OC)c(Cl)c2OC)C4(C)C)c(O)c1 chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NACIPPXJBLGNBL-UHFFFAOYSA-N COc1cc2c(c(O)c1Cl)C(=O)c1c(cc3cc(O)cc(-c4c(C)c(OC)c(OC)c(Cl)c4O)c3c1O)C2(C)C chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UDPJCLULENJIOW-UHFFFAOYSA-N COc1cc(C)c(-c2cc(OC)cc3cc4c(c(O)c23)C(=O)c2c(cc(O)c(Cl)c2O)C4(C)C)c(O)c1 chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KCUGRLTZYITBQI-UHFFFAOYSA-N COc1cc(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(cc(O)c(Cl)c2O)C4(C)C)c(O)c1 chembl_34 5.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VISOXBMBKOFTLL-UHFFFAOYSA-N COc1cc(C)c(-c2cc(O)c(Cl)c3cc4c(c(O)c23)C(=O)c2c(cc(O)c(Cl)c2O)C4(C)C)c(O)c1 chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QFVISKWQYLNZQE-UHFFFAOYSA-N COc1cc(-c2c(O)cc(O)c(Cl)c2C)c2c(O)c3c(cc2c1)C(C)(C)c1cc(OC)c(Cl)c(O)c1C3=O chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UMKCPOVYHXAHBP-UHFFFAOYSA-N COc1c(Cl)c(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(cc(O)c(Cl)c2O)C4(C)C)c(O)c1Cl chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AZINILLFUOSRFP-UHFFFAOYSA-N COc1cc2c(c(O)c1Cl)C(=O)c1c(cc3c(Cl)c(O)cc(-c4c(C)c(Cl)c(OC)c(Cl)c4O)c3c1O)C2(C)C chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +STBSVSBGSVKFIB-UHFFFAOYSA-N COc1cc(C)c(-c2cc(OC)c(Cl)c3cc4c(c(O)c23)C(=O)c2c(cc(O)c(Cl)c2O)C4(C)C)c(O)c1 chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YLZAGYCYAOUWIU-UHFFFAOYSA-N COc1cc2c(c(O)c1Cl)C(=O)c1c(cc3c(Cl)c(OC)cc(-c4c(O)cc(O)c(Cl)c4C)c3c1O)C2(C)C chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +TWZFPJOLPNHILM-UHFFFAOYSA-N COc1ccc(-c2nnn3c2-c2ccccc2SC3)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UKZRJKFVGQLBIY-UHFFFAOYSA-N COc1cccc(-c2nnn3c2-c2ccccc2SC3)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JZMDPHAPDNOGHH-UHFFFAOYSA-N Cc1ccc(-c2nnn3c2-c2ccccc2SC3)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VBVGUYZSEFYEAL-UHFFFAOYSA-N Clc1ccccc1-c1nnn2c1-c1ccccc1SC2 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +VVNMSRUWEJUXQF-UHFFFAOYSA-N COc1ccc(-c2nnn3c2-c2ccccc2S(=O)(=O)C3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QHIKEMGJIAZXHV-UHFFFAOYSA-N COc1cccc(-c2nnn3c2-c2ccccc2S(=O)(=O)C3)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +KOAFBILDYILLBX-UHFFFAOYSA-N Cc1ccc(-c2nnn3c2-c2ccccc2S(=O)(=O)C3)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ROMHGDPUIJICDJ-UHFFFAOYSA-N Cc1cccc(-c2nnn3c2-c2ccccc2S(=O)(=O)C3)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YLMFFOSXQBFXNZ-UHFFFAOYSA-N O=S1(=O)Cn2nnc(-c3ccc(Br)cc3)c2-c2ccccc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IHPGRXKXBCODEV-UHFFFAOYSA-N O=S1(=O)Cn2nnc(-c3ccccc3Cl)c2-c2ccccc21 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +CIJMHSNOIJRASF-UHFFFAOYSA-N O=S1(=O)Cn2nnc(-c3ccccc3)c2-c2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NPSXVALXCPRCQU-UHFFFAOYSA-N Brc1ccc(-c2nnn3c2-c2ccccc2SC3)cc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +ZUGZUFQIQUKPQT-QPJJXVBHSA-N O=C1O/C(=C/I)Cn2cc(I)c3cccc1c32 chembl_34 6.0 [] [] [] acid-fast +UDCZFBLIMHNWIK-OQLLNIDSSA-N O=C1O/C(=C/C#Cc2ccccc2)Cn2cc(I)c3cccc1c32 chembl_34 6.0 acid-fast +TZDYVHXUFFPBKU-FZSIALSZSA-N COc1ccc(C#C/C=C2\Cn3cc(I)c4cccc(c43)C(=O)O2)cc1 chembl_34 7.0 acid-fast +USDIEIKLAOQHOR-MDWZMJQESA-N CCCCC#C/C=C1\Cn2cc(I)c3cccc(c32)C(=O)O1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +ZQBPHPOVZLDEPV-RIYZIHGNSA-N CC(C)CCC#C/C=C1\Cn2cc(I)c3cccc(c32)C(=O)O1 chembl_34 7.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +MGXQFLOCWARTDJ-RIYZIHGNSA-N CCOC(=O)CCCC#C/C=C1\Cn2cc(I)c3cccc(c32)C(=O)O1 chembl_34 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] acid-fast +GCZAXYVJFUTYNB-UHFFFAOYSA-N O=C1OC(CI)Cc2cn(Cc3ccccc3)c3cccc1c23 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PXCAUZLAAFTVAF-UHFFFAOYSA-N O=C1OC(Cn2cc(CCBr)nn2)Cc2cn(Cc3ccccc3)c3cccc1c23 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AUJNRDIENSNVAN-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 chembl_34 6.0 gram-negative +MDKYHEHUWMQXGP-UHFFFAOYSA-N COc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccccc2)cc1 chembl_34 5.0 6.0 gram-negative +GFDQTXZLRRDQMC-UHFFFAOYSA-N COc1ccc(-c2cc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)nn2-c2ccc(Cl)cc2)cc1 chembl_34 5.0 5.5 gram-negative +CVERSWRHNSWCKP-RWPZCVJISA-N Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)cc2)n1 chembl_34 6.0 6.0 gram-positive +VCUZZQPSZAYJAG-RWPZCVJISA-N Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)cc2)n1 chembl_34 5.0 5.5 gram-negative +GSRCRLFFXCVJHZ-KBKYJPHKSA-N Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)c1ccc(/C=N/c2ccc(S(=O)(=O)NC(=N)N)cc2)cc1 chembl_34 5.0 5.5 gram-negative +WQJXWXRSOBXAGZ-XLDMSTKGSA-N C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@](O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12 chembl_34 4.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YOWISNGQSRPIPP-XLDMSTKGSA-N C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(C=O)[C@](O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12 chembl_34 4.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +NXBPPFVGBDRIOZ-FCWZGUCHSA-N CCC/C=C/C=C/CCc1cc(OC(=O)c2c(CC/C=C/C=C/CCC)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc(O)c1C(=O)O chembl_34 4.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +FOTKCGFQUISHNJ-UHFFFAOYSA-N O=C1C=C(c2cc(Br)c(O)c(Br)c2)C(O)(Cc2cc(Br)c(O)c(Br)c2)O1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +AYNZHLSIHQDMHL-UHFFFAOYSA-N O=C1OC(O)(Cc2ccc(O)cc2)C(c2cc(Br)c(O)c(Br)c2)=C1Cl chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +NOFFJHQFGONLBN-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Br chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +ADSSMWXJGIZKAA-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3ccc(-c4nnn[nH]4)cc3s2)c(Cl)c1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DSRDRGMPVRBOFT-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)NO)cc3s2)c(Cl)c1Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MOSDWLNSTVBDPJ-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)NCCC(=O)O)cc3s2)c(Cl)c1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JPIPEYYUZKTTCM-UHFFFAOYSA-N CCN(C(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc2ccc(C(=O)O)cc2s1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +HKGIQYKOHZBOTG-UHFFFAOYSA-N Cc1[nH]c(C(=O)N(c2nc3ccc(C(=O)O)cc3s2)C2CC2)c(Cl)c1Cl chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +SEAMOYQPPFJZJR-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3cc(O)c(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ITPKAVKSJPIEAO-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(O)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CSZPQXUAUHAYCD-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(F)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +WWSSIVALOHLUTG-UHFFFAOYSA-N COc1cc(C(=O)O)cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +GEZPDKBNSBNCLH-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +QJJVAUMJKWWKTD-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +QBZAVSUPRRASFS-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccs4)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +LYLPGHLCMPAECW-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccsc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HZBPDEAJTXOHLM-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccc(F)c4)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +KTDQGQFRRTZMBJ-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl chembl_34 5.0 gram-positive +KNMVXMHCKCETBH-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(-c4nnn[nH]4)cc3s2)c(Cl)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UGCUDGZVQHSUHX-UHFFFAOYSA-N O=C1CSC(c2ccc(OCc3cc4ccccc4n4nnnc34)cc2)N1c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 acid-fast +STXJWBORNJNUDX-UHFFFAOYSA-N O=C1C(CN2CCOCC2)SC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MBUWXJKQBKRROR-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(C3SCC(=O)N3c3ccccc3)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +BFXQPGGMKQBXPZ-UHFFFAOYSA-N COc1ccc(N2C(=O)CSC2c2cc(=O)oc3ccc(C)cc23)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QORAYCXZARMYQL-UHFFFAOYSA-N COc1ccc2oc(=O)cc(C3SCC(=O)N3c3ccc(Cl)cc3)c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +AQLUZYPNCKEARD-UHFFFAOYSA-N O=C(O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)cc1O chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +WWIBXESUIORKNY-UKWGHVSLSA-N O=C1N/C(=N\c2ccc(S(=O)(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2)S/C1=C\c1ccc(O)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +XIWFXDOIYWIJGY-GDNBJRDFSA-N O=C1/C(=C/c2ccccc2)SC(=S)N1Cc1nc2ccccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CUSGQQKHUOQWBG-DHDCSXOGSA-N O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1Cc1nc2ccccc2[nH]1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OZUGHMHUZQHJTE-DHDCSXOGSA-N O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1Cc1nc2ccccc2[nH]1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OHGHEVRHZMVUFF-YBEGLDIGSA-N Cc1ccc(/C=C2\SC(=S)N(Cc3nc4ccccc4[nH]3)C2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YAGQVWBNCLHJCY-UHFFFAOYSA-N O=C1CSC(c2ccc(OCc3cc4ccccc4n4nnnc34)cc2)N1c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LEJMODKYXBEVMZ-UHFFFAOYSA-N CCOc1ccc(N2C(=O)CSC2c2ccc(OCc3cc4ccccc4n4nnnc34)cc2)cc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZROKEZLWNZKNSJ-YVMONPNESA-N O=C1NC(=S)S/C1=C\c1ccccc1O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FCDWTZXDSQZIES-GHXNOFRVSA-N O=C1NC(=S)S/C1=C\c1c(O)ccc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QVRXXVGVMVXWQU-IFYCDAMKSA-N O=C1NC(=S)S/C1=C\c1ccc(/N=N/c2ccccc2)cc1O chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +DXPOKQWHLQYTKP-HYAWMFILSA-N COc1ccc(/N=N/c2ccc(/C=C3\SC(=S)NC3=O)c(O)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DMDUUGXQTFCSLU-HYAWMFILSA-N Cc1ccccc1/N=N/c1ccc(/C=C2\SC(=S)NC2=O)c(O)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JZPKXXKFNFBXOD-HYAWMFILSA-N Cc1ccc(/N=N/c2ccc(/C=C3\SC(=S)NC3=O)c(O)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PYCOPJAGXPUKHM-UHFFFAOYSA-N O=C1CSC(c2ccccc2)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +YMNJLQKXJKDTMF-UHFFFAOYSA-N O=C1CSC(c2ccc(Cl)cc2)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +OHTHVJDFMDFLQK-UHFFFAOYSA-N O=C1CSC(c2cccc(Cl)c2)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +XGZCGMDFFSUVHS-UHFFFAOYSA-N O=C1CSC(c2ccccc2Cl)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +DUBNDDGXTBTTJK-UHFFFAOYSA-N O=C1CSC(c2ccc(Br)cc2)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +MWGBWOLTFWRNLG-UHFFFAOYSA-N O=C1CSC(c2cccc(Br)c2)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +BGBUPNYTBKFDRX-UHFFFAOYSA-N O=C1CSC(c2ccccc2Br)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +RYZGHFXKHDMKBI-UHFFFAOYSA-N O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +OOLMQMHITMBSJH-UHFFFAOYSA-N O=C1CSC(c2cccc([N+](=O)[O-])c2)N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +IVXOHOJHBKHHJZ-UHFFFAOYSA-N O=C1CSC(c2ccccc2[N+](=O)[O-])N1C(=O)NCCCn1ncc2ccc([N+](=O)[O-])cc21 chembl_34 5.0 acid-fast +KFXFMRRPZARMKX-JLPGSUDCSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2ccccc2)SC1c1ccccc1 chembl_34 5.0 acid-fast +OJAFTZKCWTZPHG-OYKKKHCWSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1c1ccc(Cl)cc1 chembl_34 5.0 acid-fast +GPJUXIFZVUQPCG-CFRMEGHHSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1c1cccc(Cl)c1 chembl_34 6.0 acid-fast +DSWSLPYQVOIMRK-OYKKKHCWSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2ccccc2Cl)SC1c1ccccc1Cl chembl_34 6.0 acid-fast +OAMGZHRPMOODQT-OYKKKHCWSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1c1ccc(Br)cc1 chembl_34 6.0 acid-fast +NDJQOGSOIGQSNH-CFRMEGHHSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2cccc(Br)c2)SC1c1cccc(Br)c1 chembl_34 6.0 acid-fast +HGCIHVMEANHGCH-OYKKKHCWSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2ccccc2Br)SC1c1ccccc1Br chembl_34 5.0 acid-fast +FVXOVDCLPGGNHP-OYKKKHCWSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +LSOYVWOBQUXTHH-CFRMEGHHSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1c1cccc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +VGUQUPWVQKDIOL-OYKKKHCWSA-N O=C(NCCCn1ncc2ccc([N+](=O)[O-])cc21)N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1c1ccccc1[N+](=O)[O-] chembl_34 6.0 acid-fast +DPXAGSHQOXFFCJ-JXAWBTAJSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2ccccc2)SC1c1ccccc1 chembl_34 5.0 acid-fast +BPULZIWLTCMNNO-PDGQHHTCSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1c1ccc(Cl)cc1 chembl_34 6.0 acid-fast +HFDDFACRTKGTQI-WQRHYEAKSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1c1cccc(Cl)c1 chembl_34 6.0 acid-fast +VNTTWUJYTFKOLB-PDGQHHTCSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2ccccc2Cl)SC1c1ccccc1Cl chembl_34 6.0 acid-fast +ANTDNNQWSORBJL-PDGQHHTCSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1c1ccc(Br)cc1 chembl_34 6.0 acid-fast +XSBBCTNVOMIIPW-WQRHYEAKSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2cccc(Br)c2)SC1c1cccc(Br)c1 chembl_34 6.0 acid-fast +HLDVYRWWZVSVKE-PDGQHHTCSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2ccccc2Br)SC1c1ccccc1Br chembl_34 5.0 acid-fast +OVEDNNKOOCSQRJ-PDGQHHTCSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1c1ccc([N+](=O)[O-])cc1 chembl_34 6.0 acid-fast +DSSJYVGXVVQEFA-WQRHYEAKSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1c1cccc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +WEGOHGBFHAIRNU-PDGQHHTCSA-N O=C(NCCCNc1ncc([N+](=O)[O-])s1)N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1c1ccccc1[N+](=O)[O-] chembl_34 6.0 acid-fast +AJTRQADQFGAAEY-UHFFFAOYSA-N COc1cc(C2SCC(=O)N2NC2=Nc3ccccc3Sc3ccccc32)cc(OC)c1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MACSDDARBGCAOE-UHFFFAOYSA-N COc1cc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)NN3C(=O)CSC3c3ccccc3[N+](=O)[O-])n2)cc(OC)c1OC chembl_34 4.0 acid-fast +ZPRQDZZJASJAJA-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)Nc2nc(-c3ccc(Cl)cc3)cc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YLHWIOCNHPRKFE-UHFFFAOYSA-N COc1cc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)NN3C(=O)CSC3c3ccccc3O)n2)cc(OC)c1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DUHIRNOMABBSGJ-WSDLNYQXSA-N C/C(=N\N1C(=O)CSC1c1ccc(O)cc1)c1oc2ccc(Cl)cc2c1C chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DGBKGSYHBCZQKM-BOPFTXTBSA-N O=C1/C(=C/c2ccccc2Cl)SC(c2ccccc2Cl)N1NCCNc1ncc([N+](=O)[O-])s1 chembl_34 5.0 acid-fast +RWTLDIQCGHMALO-BOPFTXTBSA-N O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(c2ccc([N+](=O)[O-])cc2)N1NCCNc1ncc([N+](=O)[O-])s1 chembl_34 5.0 acid-fast +AFGSZGFVWQZCEW-UHFFFAOYSA-N O=C1CSC(c2c(-c3ccccc3)[nH]c3ccccc23)N1c1nc(-c2ccccc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +PYHHVHGVUQDTJT-UHFFFAOYSA-N O=C1CSC(c2c(-c3ccccc3)[nH]c3ccccc23)N1c1nc(-c2ccc(Cl)cc2)cs1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +IVBGWURSKQSQQK-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1c(-c2ccccc2)[nH]c2ccccc12)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ORGCJYCWFZQEFX-TWGQIWQCSA-N COc1ccc(/C=C2\SC(=S)NC2=O)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +AVXJAQDWWJILLN-YVMONPNESA-N O=C1NC(=S)S/C1=C\c1cccc([N+](=O)[O-])c1 chembl_34 7.0 acid-fast +RRJVVJRJMYKPGH-XQRVVYSFSA-N O=C1NC(=S)S/C1=C\c1ccc[nH]1 chembl_34 7.0 [] ['Proline alkaloids'] ['Alkaloids'] acid-fast +HWLMWJNYNZZPEB-BOPFTXTBSA-N CN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(C=O)cc3)C2=O)cc1 chembl_34 5.0 [] [] [] acid-fast +CGTCCGJYBMLEHT-GDNBJRDFSA-N COc1ccc(/C=C2\SC(=S)N(c3ccc(N)cc3)C2=O)cc1 chembl_34 5.0 [] [] [] acid-fast +HNUOFZSGEOSBIH-NVNXTCNLSA-N COc1ccc(/C=C2\SC(=S)N(c3cc([N+](=O)[O-])ccc3N)C2=O)cc1 chembl_34 5.0 acid-fast +PZFGXPFZGNRGJT-ZSOIEALJSA-N Nc1ccc([N+](=O)[O-])cc1N1C(=O)/C(=C/c2ccccc2)SC1=S chembl_34 5.0 acid-fast +XSXPBIOOYVSYKH-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1O)c1coc2ccc3ccccc3c12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +QEUMZQGSTWYSMQ-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccc(O)cc1)c1coc2ccc3ccccc3c12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +GVAYCANJKZBDJV-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1cccc([N+](=O)[O-])c1)c1coc2ccc3ccccc3c12 chembl_34 4.0 acid-fast +BUJZHHVCVJXEAV-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1)c1coc2ccc3ccccc3c12 chembl_34 4.0 acid-fast +SXFWFWIBFHNETJ-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1)c1cc(O)c(O)c(O)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PKZDJSBWDCBCMW-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1O)c1cc(O)c(O)c(O)c1 chembl_34 6.0 [] [] [] acid-fast +ZGYRPDWLTZPWLX-UHFFFAOYSA-N COc1cccc(C2SCC(=O)N2NC(=O)c2cc(O)c(O)c(O)c2)c1O chembl_34 6.0 [] [] [] acid-fast +KBINVPQTTYOGJW-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1cccc(O)c1)c1cc(O)c(O)c(O)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +MMRDRVRUVMSEPD-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccc(O)cc1)c1cc(O)c(O)c(O)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PLFVEXCHKMGBFP-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1Cl)c1cc(O)c(O)c(O)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +YTPAMRMPGNIVIX-UHFFFAOYSA-N CCCCCCCCCCCC1SCC(=O)N1NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SSYKHJPAJSURGM-UHFFFAOYSA-N CCCCCCCCCC1SCC(=O)N1NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GLCPJFXKAOXYNX-UHFFFAOYSA-N CCCCCCCCCCC1SCC(=O)N1NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SKHFXZQAMFJTEE-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccco1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZRCUKCNCDWVENW-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccccc1O)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XIOUFGGGTSXRKE-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1)c1ccncc1 chembl_34 6.0 acid-fast +BUTIFJXBUYJXBE-UHFFFAOYSA-N CN(C)c1ccc(C2SCC(=O)N2NC(=O)c2ccncc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +USEVDSMCZHPCIF-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2NC(=O)c2ccncc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XZPAUORSCPKHGK-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1)c1[nH]c2ccc(F)cc2c1-c1ccccc1 chembl_34 5.0 acid-fast +LRLNSTYXDPJRNA-UHFFFAOYSA-N N#Cc1ccc(C2SCC(=O)N2NC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +VCSFOYRKYURMCR-UHFFFAOYSA-N O=C1CSC(c2ccc(O)cc2)N1c1nnc(S)s1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] acid-fast +VGXMOTXNDBDEBG-UHFFFAOYSA-N Cc1ccc(C2SCC(=O)N2c2n[nH]c(=S)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +XOQIUFICXWTSQA-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2c2n[nH]c(=S)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +TVFDOGJTIFVYRT-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2c2nnc(S)s2)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XPIQKOPFRMGEPH-UHFFFAOYSA-N O=C1CSC(c2ccccc2)N1C1=NN2C(=CSC2c2ccccc2)S1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VREPLMKNNZQQKE-UHFFFAOYSA-N Cc1ccc(C2SC=C3SC(N4C(=O)CSC4c4ccccc4)=NN32)cc1 chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +WNNAVHIYQRUIGN-UHFFFAOYSA-N O=C1CSC(c2ccccc2)N1C1=NN2C(=CSC2c2ccc(O)cc2)S1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UZKOKHVSQVECHT-UHFFFAOYSA-N CN(C)c1ccc(C2SC=C3SC(N4C(=O)CSC4c4ccccc4)=NN32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CMIAEJILFBXGGK-UHFFFAOYSA-N O=C1CSC(c2ccccc2Cl)N1C1=NN2C(=CSC2c2ccccc2)S1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HXMBDAFCVSXYPS-UHFFFAOYSA-N O=C1CSC(c2ccc(Cl)cc2)N1C1=NN2C(=CSC2c2ccccc2)S1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LHSHCWPLAWKNKH-UHFFFAOYSA-N Cc1ccc(C2SC=C3SC(N4C(=O)CSC4c4ccccc4C)=NN32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YKNODJKUYATUBP-UHFFFAOYSA-N O=C1CSC(c2ccccc2O)N1C1=NN2C(=CSC2c2ccc(O)cc2)S1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RQIDOKBYTJTZBU-UHFFFAOYSA-N COc1ccccc1C1SCC(=O)N1C1=NN2C(=CSC2c2ccc(N(C)C)cc2)S1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XYKAOHAAHQTNER-UHFFFAOYSA-N COc1ccc(C2SCC(=O)N2C2=NN3C(=CSC3c3ccc(N(C)C)cc3)S2)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +DZSYCAOGKGXUJF-UHFFFAOYSA-N O=C1CSC(c2ccc(O)cc2)N1C1=NN2C(=CSC2c2ccc(O)cc2)S1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YTLSFAAYDRYAIO-UHFFFAOYSA-N Cc1ccc(C2SC=C3SC(N4C(=O)CSC4c4ccc(C)cc4)=NN32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XTWDTMLVQXOSCS-QBFSEMIESA-N CC/N=C1\SC(=O)C(=O)N1NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +TUSAAONPSUJUJD-OWBHPGMISA-N C=CC/N=C1\SC(=O)C(=O)N1NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FCYKBKNSAFVYPR-VLGSPTGOSA-N Cc1cccc(/N=C2\SC(=O)C(=O)N2NC(=O)c2ccncc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RYWLBZQCCRCKCY-VLGSPTGOSA-N Cc1ccc(/N=C2\SC(=O)C(=O)N2NC(=O)c2ccncc2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +IUCSEKLNRIZQFW-PUYCAGIFSA-N N=C1S/C(=C\c2ccccc2)C(=O)N1NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PQEJDKNIUZSYFU-ZJXOLZOBSA-N Cc1ccc(/C=C2\SC(=N)N(NC(=O)c3ccncc3)C2=O)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +VSLKTVRCDNHWCK-UHFFFAOYSA-N N=C1SC(Br)(C(Br)c2ccccc2)C(=O)N1NC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LVOYBBFFQRDMFQ-UHFFFAOYSA-N N=C1SC(Br)(C(Br)c2ccc([N+](=O)[O-])cc2)C(=O)N1NC(=O)c1ccncc1 chembl_34 5.0 acid-fast +TVJLYWBLYFFBBA-HMMYKYKNSA-N O=C(COc1cnccn1)N/N=C1/SCC(=O)N1c1ccc(Cl)cc1[N+](=O)[O-] chembl_34 4.0 acid-fast +UFZVCUJWEMYHSH-APSNUPSMSA-N N#CSc1ccc2nc(NC(=O)CN3C(=O)/C(=C/c4cccc(Br)c4)SC3=S)sc2c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +NDBNSKLBIGXBGS-MYYYXRDXSA-N CCc1ccc(CCOc2ccc(/C=C3\SC(=S)N(CC(=O)Nc4nc5ccc(C)cc5s4)C3=O)cc2)nc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ONMQGLPPFOQUJP-UFFVCSGVSA-N O=C(CC1SC(=O)NC1=O)Oc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2)cc1 chembl_34 6.0 [] [] [] acid-fast +OBAYDUPYYVZDMA-SRZZPIQSSA-N COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)CC1SC(=O)NC1=O chembl_34 6.0 [] [] [] acid-fast +LGASCRPBQKLZCX-LSHDLFTRSA-N COc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2)ccc1OC(=O)CC1SC(=O)NC1=O chembl_34 6.0 [] [] [] acid-fast +ONHSZLHLYDPJJP-LSHDLFTRSA-N COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)CC1SC(=O)NC1=O chembl_34 6.0 [] [] [] acid-fast +HIJJPXIYVZVITJ-SOXOPLBMSA-N COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)/C=C1\SC(=O)NC1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JTVPOUNQZUGNCA-IYVMPZSDSA-N COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)/C=C1\SC(=O)NC1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CLURGCCIBRQOFJ-FZSIALSZSA-N NC(=S)N/N=C/c1ccc(OC(=O)CC2SC(=O)NC2=O)c(Cl)c1 chembl_34 8.0 [] [] [] acid-fast +VAVTWMJTVILYMJ-FZSIALSZSA-N NC(=S)N/N=C/c1ccc(OC(=O)CC2SC(=O)NC2=O)c(Br)c1 chembl_34 8.0 [] [] [] acid-fast +GEMOKBOKUAIEMZ-BOMXCONKSA-N NC(=S)N/N=C/c1ccc(OC(=O)/C=C2\SC(=O)NC2=O)cc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +HIHIVYLLKHMTPQ-IHGRDSKKSA-N COc1cc(/C=N/NC(N)=S)ccc1OC(=O)/C=C1\SC(=O)NC1=O chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +CHJBPHPOOVPXNY-UYMKHMDOSA-N NC(=S)N/N=C/c1ccc(OC(=O)/C=C2\SC(=O)NC2=O)c(Cl)c1 chembl_34 8.0 [] [] [] acid-fast +OHFUCDJICHMOLJ-SGSOJSBASA-N Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HQHWFUZSYQGNCW-IHMPYVIRSA-N Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cs1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VGPWARYUOWPPQF-RVGCCROCSA-N C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCc3cc(=O)c(O)cn3O)c3csc(N)n3)[C@H]2SC1 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MOUZNNMTVOJERB-GIXWELNESA-N COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCc3cc(=O)c(O)cn3O)c3csc(N)n3)[C@H]2SC1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ICHZYSMGABLQMN-UHFFFAOYSA-N Fc1cccc([Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ITJIFIHMHGDPPL-UHFFFAOYSA-N Clc1ccc(C(Cn2ccnc2)[Se]c2ccccc2)c(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VMZJMEBCQBXXIS-UHFFFAOYSA-N Cc1ccc([Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HPNGRZFLQQJIEA-UHFFFAOYSA-N Cc1cccc([Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VTQQZWIULDCELU-UHFFFAOYSA-N Cc1ccccc1[Se]C(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] fungi +NZBOSMRDKCNLIA-UHFFFAOYSA-N Fc1ccc([Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WMCRLGAEOXPZMZ-UHFFFAOYSA-N COc1ccccc1[Se]C(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HZNGHEWDHQCZAT-UHFFFAOYSA-N COc1cccc([Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SNFLFDYCUGHISA-UHFFFAOYSA-N COc1ccc([Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +KEINPAOGSYWMSJ-UHFFFAOYSA-N Cc1ccc(C)c([Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +PSLRZCWCCWESGT-UHFFFAOYSA-N Cc1cccc(C)c1[Se]C(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +IUMDWEXLTQYCLA-UHFFFAOYSA-N Cc1cc(C)cc([Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1 chembl_34 5.0 [] [] [] fungi +FJTNIQVDRCBAMM-UHFFFAOYSA-N CCc1ccccc1[Se]C(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +CNQLUIARLRGPPI-UHFFFAOYSA-N CCc1ccc([Se]C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CPLCVAVQBIDBMC-UHFFFAOYSA-N Fc1ccc(C(Cn2ccnc2)[Se]c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KDFFMJAQIBMYSO-UHFFFAOYSA-N Fc1cccc([Se]C(Cn2ccnc2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KQIKSCZFMCUDMA-UHFFFAOYSA-N Fc1ccc([Se]C(Cn2ccnc2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HZYSMQJUKUUFIZ-UHFFFAOYSA-N Cc1ccccc1[Se]C(Cn1ccnc1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +BNBGGJFAPHAOCA-UHFFFAOYSA-N Cc1cccc([Se]C(Cn2ccnc2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MKQNRVXJLSIYBK-UHFFFAOYSA-N Cc1ccc([Se]C(Cn2ccnc2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WXBWCJRHYKCSNX-UHFFFAOYSA-N COc1ccccc1[Se]C(Cn1ccnc1)c1ccc(F)cc1F chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +ZDAQNEBUWWWTTB-UHFFFAOYSA-N COc1cccc([Se]C(Cn2ccnc2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QGXOZCZEVSFLTC-UHFFFAOYSA-N COc1ccc([Se]C(Cn2ccnc2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BCGGEUGYUMOCRR-UHFFFAOYSA-N Cc1ccc(C)c([Se]C(Cn2ccnc2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MLTNUZPFUVNZNG-UHFFFAOYSA-N Cc1cccc(C)c1[Se]C(Cn1ccnc1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +POTQTPSRWRFTDL-UHFFFAOYSA-N Cc1cc(C)cc([Se]C(Cn2ccnc2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] fungi +BTZNJUHTZKZWFH-UHFFFAOYSA-N CCc1ccccc1[Se]C(Cn1ccnc1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZTLVNMHBOZMLDU-UHFFFAOYSA-N CCc1ccc([Se]C(Cn2ccnc2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YHLGYDFOCNVZPW-UHFFFAOYSA-N Clc1ccc(C[Se]C(Cn2cncn2)c2ccc(Cl)cc2Cl)c(Cl)c1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +ACJOIBZVLIPVQC-UHFFFAOYSA-N Clc1ccc(C(Cn2cncn2)[Se]Cc2ccccc2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QETSRYMIRNGMKO-UHFFFAOYSA-N Clc1ccc(C(Cn2cncn2)[Se]Cc2ccccc2Cl)c(Cl)c1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +CIZJFLKGCBQHDT-UHFFFAOYSA-N Clc1ccc(C[Se]C(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +OAROYQRQLBQUSI-UHFFFAOYSA-N Fc1ccc(C[Se]C(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RQYZAGPMWHSYQZ-UHFFFAOYSA-N COc1ccc(C[Se]C(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QJTFURCHHOYQAR-UHFFFAOYSA-N Cc1ccc(C[Se]C(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +ZRMWLQXFHMNNHJ-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)[Se]Cc2ccc(Cl)cc2Cl)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OFJCXGKAKUOEHU-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)[Se]Cc2ccccc2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KPYXMQZBVNREKX-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)[Se]Cc2ccccc2Cl)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QPYGAEHQVAQNGR-UHFFFAOYSA-N Fc1ccc(C(Cn2cncn2)[Se]Cc2ccc(Cl)cc2)c(F)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OLBUZTDCOLUKMT-UHFFFAOYSA-N Fc1ccc(C[Se]C(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZMSCMOCANLTGKE-UHFFFAOYSA-N COc1ccc(C[Se]C(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YDNYRNXQCYICJE-UHFFFAOYSA-N Cc1ccc(C[Se]C(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UCGLMKOLJZYTKT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4nccs4)CC3)cc21 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +BFDOHMPLAGMCCI-KOEQRZSOSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4nccs4)CC3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NZOBUCZFOALZJR-NLRVBDNBSA-N CCO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)c1nccs1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +SDAXYCVHIFEVCL-TURZUDJPSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC(C)(C)C)c4nccs4)CC3)cc21 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +SFUPEERYCFGQAC-UQRQXUALSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OCc4ccccc4)c4nccs4)CC3)cc21 chembl_34 7.0 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FDSZXVUWSDGXNS-ZXVVBBHZSA-N C=CCO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)c1nccs1 chembl_34 6.0 6.5 [] [] ['Alkaloids'] gram-negative +ZFAMTGVPTGPSLQ-OVVQPSECSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OCC(=O)OC)c4nccs4)CC3)cc21 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +LGGZYIAQKMNJSH-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1nccs1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +BMSZZEXJLJOURA-NLRVBDNBSA-N CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1nccs1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +FGHYDZVCIBMXFD-ZXVVBBHZSA-N CCO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1nccs1 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +IEIBRCPLBPNWSZ-ZTKZIYFRSA-N CC(C)(C)O/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1nccs1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +LPBKLDSFTRYLSC-FEZSWGLMSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N\OCc4ccccc4)c4nccs4)CC3)c(F)cc2c1=O chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +YAFOOADZRSKBJL-VFCFBJKWSA-N C=CCO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1nccs1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +WRBOTJMHJHRNSX-TURZUDJPSA-N COC(=O)CO/N=C(\CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1nccs1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +BLRAANSGVWTGFU-WPWMEQJKSA-N CO/N=C(\CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1)c1nccs1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +XZTRILVICKHDAS-MTDXEUNCSA-N CCO/N=C(\CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1)c1nccs1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ABWSUFBWCGBNHO-NDZAJKAJSA-N CC(C)(C)O/N=C(\CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1)c1nccs1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ODUAJADARXECIR-GZZLJNBRSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCN(C/C(=N\OCc4ccccc4)c4nccs4)CC3)c(F)cc2c1=O chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +QHQYNTADFBCBSQ-VUTHCHCSSA-N C=CCO/N=C(\CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1)c1nccs1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +ZKGLYRLJSKKFIE-RDRPBHBLSA-N COC(=O)CO/N=C(\CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1)c1nccs1 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +GCXLARMWTQLWFL-UHFFFAOYSA-N OB1OC(c2cccs2)c2ccccc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BBNXKBWPPCQJID-UHFFFAOYSA-N CN(C)c1ccc(C2OB(O)c3ccc(Cl)cc32)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RTXDWCNPPZNMRQ-GIJQJNRQSA-N O=C(N/N=C/c1cn(-c2ccc(Cl)cc2)nn1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JTNIHNJCRCYZSU-IVZQSRNASA-N C[C@@H](N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 ['Benzodiazepine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NUCSTKFLQCBREY-UHFFFAOYSA-N O=c1n(Cc2cn(Cc3cc4ccccc4nc3Cl)nn2)cnn1-c1ccccc1 chembl_34 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RTOBYIGIQUMZIF-UHFFFAOYSA-N O=c1n(Cc2cn(Cc3cc4cc(Br)ccc4nc3Cl)nn2)cnn1-c1ccccc1 chembl_34 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RMXAIZCEWSZHCO-UHFFFAOYSA-N O=c1n(Cc2cn(Cc3cc4cc(Cl)ccc4nc3Cl)nn2)cnn1-c1ccccc1 chembl_34 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +WZYWKDITNVAFGF-UHFFFAOYSA-N O=c1n(Cc2cn(Cc3cc4ccc(Cl)cc4nc3Cl)nn2)cnn1-c1ccccc1 chembl_34 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DAIBLQZCOYXYJU-UHFFFAOYSA-N Cc1ccc2nc(Cl)c(Cn3cc(Cn4cnn(-c5ccccc5)c4=O)nn3)cc2c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] fungi +VDIIGHBNTPSBTB-UHFFFAOYSA-N Cc1cccc2cc(Cn3cc(Cn4cnn(-c5ccccc5)c4=O)nn3)c(Cl)nc12 chembl_34 7.0 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RMXWKJTYRADVTG-UHFFFAOYSA-N COc1ccc2cc(Cn3cc(Cn4cnn(-c5ccccc5)c4=O)nn3)c(Cl)nc2c1 chembl_34 7.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OKLBJNBGNJCYBA-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc5ccccc5nc4Cl)nn3)c2=O)cc1 chembl_34 7.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZLFRVSIDOCJVQA-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc5cc(Br)ccc5nc4Cl)nn3)c2=O)cc1 chembl_34 7.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GKNDPVADXQDJGM-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc5cc(Cl)ccc5nc4Cl)nn3)c2=O)cc1 chembl_34 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XHBVXNMAYBFOTI-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc5ccc(Cl)cc5nc4Cl)nn3)c2=O)cc1 chembl_34 7.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CTRAWCJPUTZOQH-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc5cc(C)ccc5nc4Cl)nn3)c2=O)cc1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] fungi +YCCRZJBMVGMJNP-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc5cccc(C)c5nc4Cl)nn3)c2=O)cc1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] fungi +XRHNZAZBLNQZRD-FNORWQNLSA-N O=C(/C=C/c1ccc2c(C(F)(F)F)cccc2n1)c1ccncc1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +BHHHLMSCTGPJAX-VQHVLOKHSA-N O=C(/C=C/c1ccc2c(C(F)(F)F)cccc2n1)c1cccnc1 chembl_34 6.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PKXFVTQNXJJXFQ-CSKARUKUSA-N O=C(/C=C/c1ccc2c(C(F)(F)F)cccc2n1)c1ccccn1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +OTNLMCZBQYPLMG-AATRIKPKSA-N O=C(/C=C/c1cnc2ccccc2c1)c1ccncc1 chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MOGRWJXEUUWXTR-BQYQJAHWSA-N O=C(/C=C/c1cnc2ccccc2c1)c1cccnc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DYVSWIHAOODLKT-CMDGGOBGSA-N O=C(/C=C/c1cnc2ccccc2c1)c1ccccn1 chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JYTQVBKJSIIRPK-GQCTYLIASA-N O=C(/C=C/c1ccc2ncccc2c1)c1ccncc1 chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZKDMKQDULDHDOJ-SOFGYWHQSA-N O=C(/C=C/c1ccc2ncccc2c1)c1cccnc1 chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SYTXEBGDVMTEPG-VQHVLOKHSA-N O=C(/C=C/c1ccc2ncccc2c1)c1ccccn1 chembl_34 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UJJUKZPBUMCSJZ-BQYQJAHWSA-N O=C(/C=C/c1ccc2ccccc2n1)c1ccncc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ICATWAFCVSJZPS-MDZDMXLPSA-N O=C(/C=C/c1ccc2ccccc2n1)c1cccnc1 chembl_34 6.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KTZCJEDYRYIFPM-ZHACJKMWSA-N O=C(/C=C/c1ccc2ccccc2n1)c1ccccn1 chembl_34 6.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IAJOMYABKVAZCN-AATRIKPKSA-N O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1 chembl_34 6.0 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GVJGUOIARSQVKG-BQYQJAHWSA-N O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1cccnc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CJTHCLLGEBZNSS-CMDGGOBGSA-N O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccccn1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MISUEOPRLQANBO-OUKQBFOZSA-N O=C(/C=C/c1ccc2ccccc2n1)c1ccccc1 chembl_34 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GAKQZMAXNNXYNO-ZHACJKMWSA-N COCOc1ccc(C(=O)/C=C/c2ccc3ccccc3n2)cc1OCOC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AVOBWXFYJBILCL-SOFGYWHQSA-N O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccc(O)c(O)c1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JLUDNSJANABYSQ-CSKARUKUSA-N O=C(/C=C/c1ccc2ccccc2n1)c1ccc(O)c(O)c1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QNHBSMSRAHEFBG-VQHVLOKHSA-N O=C(/C=C/c1ccccn1)c1ccc2ccc(C(F)(F)F)cc2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ODEHHPMSGGVPKQ-VMPITWQZSA-N O=C(/C=C/c1ccncc1)c1ccc2ccccc2c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YEIBVAVFCWVTQA-JXMROGBWSA-N O=C(/C=C/c1cccnc1)c1ccc2ccccc2c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HIATWJFSEGIKHK-ZHACJKMWSA-N O=C(/C=C/c1ccccn1)c1ccc2ccccc2c1 chembl_34 6.0 3.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KSHIXLDQEGUWCW-HRNDJLQDSA-M C[n+]1cccc(C(=O)/C=C/c2ccc3ccc(C(F)(F)F)cc3n2)c1.[I-] chembl_34 4.0 gram-positive +XTMVIYWWDMSUMW-BXTVWIJMSA-M C[n+]1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1.[I-] chembl_34 4.0 gram-positive +QDMAQCYRJMTAOW-YGCVIUNWSA-M C[n+]1cccc(/C=C/C(=O)c2ccc3ccccc3c2)c1.[I-] chembl_34 4.0 gram-positive +NFELRXHOJOIZKK-LZCJLJQNSA-N O=C(/C=C/c1ccncc1)c1ccc2ccc(C(F)(F)F)cc2n1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XGNGEVSVZPIOLG-FPYGCLRLSA-N O=C(/C=C/c1cccnc1)c1ccc2ccc(C(F)(F)F)cc2n1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RSTFOTTYJNJCPC-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nnc(S)o2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +DETOWJZTHLRXMJ-UHFFFAOYSA-N C=CCSc1nnc(CS(=O)(=O)c2ccc(NC(C)=O)cc2)o1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YSFUBZVSNMUAET-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nnc(SCC#N)o2)cc1 chembl_34 4.0 4.0 gram-positive +ICJDTOZTXCJJPR-UHFFFAOYSA-N C#CCSc1nnc(CS(=O)(=O)c2ccc(NC(C)=O)cc2)o1 chembl_34 4.0 4.0 [] [] [] gram-positive +WKDPMJHGLXWPHM-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nnc(SCCO)o2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +HCSBYPVGEZMNSB-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nnc(SCCF)o2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +MBHXETXJGOAPQR-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nnc(SCC(=O)O)o2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +ZCOXNSGHEQEIBG-UHFFFAOYSA-N CC(=O)CSc1nnc(CS(=O)(=O)c2ccc(NC(C)=O)cc2)o1 chembl_34 4.0 4.0 [] [] [] gram-positive +FIJQMMKUBZGYPY-UHFFFAOYSA-N CCOC(=O)CSc1nnc(CS(=O)(=O)c2ccc(NC(C)=O)cc2)o1 chembl_34 4.0 4.0 [] [] [] gram-positive +KKGVEEGANPMHJK-UHFFFAOYSA-N CCN(CC)CCSc1nnc(CS(=O)(=O)c2ccc(NC(C)=O)cc2)o1 chembl_34 4.0 4.0 [] [] [] gram-positive +MVBLLKAJZVQHGW-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nnc(SCC3CC3)o2)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +IUYONHNQDUWYCH-UHFFFAOYSA-N CCCCSc1nnc(CS(=O)(=O)c2ccc(NC(C)=O)cc2)o1 chembl_34 4.0 4.0 [] [] [] gram-positive +JAFSCDGFWWVVSH-UHFFFAOYSA-N CCCCCCSc1nnc(CS(=O)(=O)c2ccc(NC(C)=O)cc2)o1 chembl_34 4.0 4.0 [] [] [] gram-positive +FVKBZDAWRYQBOM-UHFFFAOYSA-N CCCCCCCCCCCCSc1nnc(CS(=O)(=O)c2ccc(NC(C)=O)cc2)o1 chembl_34 4.0 4.0 [] [] [] gram-positive +JBTUMJHMNZWMMA-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nnc(SCc3ccc(F)cc3F)o2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QYOZPSXMKLQUCQ-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)Cc2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GIDUTRBCRVFBLI-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccc(Cl)cc3)nn2)n1Cc1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JFEZEDXLNVNZQY-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccc(Cl)cc3)nn2)n1Cc1ccccc1)c1ccc(Br)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PZNWBUARHQDWGX-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccc(Cl)cc3)nn2)n1Cc1ccccc1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DURIHLVNQRPKAT-UHFFFAOYSA-N O=C(Sc1nnc(-c2ccccc2OCc2cn(-c3ccc(Cl)cc3)nn2)n1Cc1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NAFNCPQGUZHAGI-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccccc3)nn2)n1Cc1ccccc1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HSDNGSQEIFOCCU-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccccc3)nn2)n1Cc1ccccc1)c1ccc(Br)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +REMAMGBYMUQLHF-UHFFFAOYSA-N O=C(Sc1nnc(-c2ccccc2OCc2cn(-c3ccccc3)nn2)n1Cc1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PRBGTJJTJOGCGW-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccccc3)nn2)n1-c1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RASLHRUZWWKHGT-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccccc3)nn2)n1-c1ccccc1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KICZQVPVUSNROA-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccccc3)nn2)n1-c1ccccc1)c1ccc(Br)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NTPPPHNIRZKSGM-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccccc3)nn2)n1Cc1ccccc1)c1cccc(Br)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LCMVZIHFRATCFM-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccccc3)nn2)n1Cc1ccccc1)c1cccc(Cl)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YJJKKNAGIWHYOU-UHFFFAOYSA-N O=C(CSc1nnc(-c2ccccc2OCc2cn(-c3ccccc3)nn2)n1Cc1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VDZGBHYKCPYLAN-BVAFHZQTSA-N COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c1 chembl_34 5.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UMWMGHMFFNFXNI-SANMLTNESA-N Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1 chembl_34 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-positive +CFRMMCCRNKCUIX-VWLOTQADSA-N COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OCQVVKJFLUBMGH-UHFFFAOYSA-N CC(=O)Nc1ccc(NC(=O)COc2cc3c(c4oc(=O)c(C)c(C)c24)CCC(C)(C)O3)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YYKPIROMFSWCPG-VWLOTQADSA-N O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 chembl_34 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +QRXKFDDFOMNQEU-AHHSATLESA-N C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H]1CCCCNC1=O chembl_34 5.0 ['Pregnane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +AGBRTXBBXDROPQ-BXKMTCNYSA-N CC[C@H](C)[C@@H](CC(=O)CNC(=O)CCc1c(C)c2cc3oc(C)c(-c4ccccc4)c3c(C)c2oc1=O)C(=O)O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JSAQYDJGUKBDLL-QGZVFWFLSA-N COc1ccc(CNC(=O)[C@@H](C)Oc2ccc3c(c2)c2cncc4c5cc(OC)c(OC)cc5c(=O)n3c42)c(OC)c1 chembl_34 4.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +DCQPNUPUYYABCW-UHFFFAOYSA-N COc1ccc(CCNC(=O)COc2ccc3c(c2)OC2(CCN(C(C)=O)CC2)CC3=O)cc1OC chembl_34 4.5 [] [] [] gram-positive +QKQFHZUYBPEJEM-SANMLTNESA-N COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3c[nH]c4ccccc34)c(=O)cc1[C@@H](NC(C)=O)CC2 chembl_34 5.5 ['Phenethylisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +GHBDBTVKTLLIOR-FIBWVYCGSA-N COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(CCCN3CCCC3=O)cc2)cc1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RLMLFADXHJLPSQ-QKCBWMAHSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +KBFIOVCWFMZOGV-UHFFFAOYSA-N NN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 chembl_34 6.0 acid-fast +KJNSFPNYMXNBOU-UHFFFAOYSA-N O=c1nc(N2CCN(N(CC3CCCC3)CC3CCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +ADLIYHVVIYIZDD-UHFFFAOYSA-N CC(C)CNN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 chembl_34 8.0 acid-fast +WSHXFALMZUJFIC-UHFFFAOYSA-N CCC(CC)CN(CC(CC)CC)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 chembl_34 6.0 acid-fast +DLQQTALFSYPGBB-UHFFFAOYSA-N O=C(NN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1)C1CCCCC1 chembl_34 6.0 acid-fast +LYSTZQWWMJEXGC-WGARJPEWSA-N CON=C1CCC(NN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 chembl_34 8.0 acid-fast +QLONDFDTFIUWDI-DICXZTSXSA-N CON=C1CCC(CNN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 chembl_34 7.0 acid-fast +UCFDRLMTYSVPID-YUMHPJSZSA-N CON=C1CCC(CN(C)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 chembl_34 8.0 acid-fast +KHLIUXRWWJKBAK-UHFFFAOYSA-N O=c1nc(N2CCN(NCc3ccc(O)cc3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 6.0 acid-fast +UISSFHFBENOUGC-UHFFFAOYSA-N O=c1nc(N2CCN(NCc3cccnc3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +DKKDONBXODUFBO-UHFFFAOYSA-N O=C(NN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1)c1ccc(OC(F)(F)F)cc1 chembl_34 6.0 acid-fast +DQIHXRLWEBRJJA-UHFFFAOYSA-N O=C(NN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1)c1ccc(C(F)(F)F)cc1 chembl_34 6.0 acid-fast +BFXAHQDRWZZNTK-UHFFFAOYSA-N O=c1nc(N2CCN(NCCC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.5 acid-fast +IWJMJJUCWARPCD-UHFFFAOYSA-N COc1ccc(CNN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1 chembl_34 8.0 acid-fast +YVBANTLNJRHVFK-UHFFFAOYSA-N Cc1cccc(F)c1CNN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 chembl_34 8.0 acid-fast +ZBBOFDLBQRLBJJ-UHFFFAOYSA-N CC(NN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1)c1ccc(OC(F)(F)F)cc1 chembl_34 8.0 acid-fast +TVOLXILKUQSCAO-UHFFFAOYSA-N O=C1C(=O)N(CCn2cncn2)c2ccccc21 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UWFSJZJCQPQUIA-UHFFFAOYSA-N O=C1C(=O)N(CCn2nnc3ccccc32)c2ccccc21 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZFOQXSTZVKJUEL-UHFFFAOYSA-N Cc1cc2ncn(CCN3C(=O)C(=O)c4ccccc43)c2cc1C chembl_34 4.0 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CAWCOJAOSPYWPA-UHFFFAOYSA-N O=C1C(=O)N(CCn2cnc3ccccc32)c2ccccc21 chembl_34 4.0 4.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XNWYCICMARCBQH-UHFFFAOYSA-N CCCc1nccn1CCN1C(=O)C(=O)c2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VHZNKNUZEQVMSA-UHFFFAOYSA-N Cc1nccn1CCN1C(=O)C(=O)c2ccccc21 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XXLBJQCPQHOJJP-UHFFFAOYSA-N O=C1C(=O)N(CCn2cnc([N+](=O)[O-])c2)c2ccccc21 chembl_34 4.0 4.0 gram-positive +FLRZYBIAJJRQRI-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCN1C(=O)C(=O)c2ccccc21 chembl_34 4.0 4.0 gram-positive +LAWTXQQBENJWIG-UHFFFAOYSA-N O=C1C(=O)N(CCn2ccnn2)c2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NQUGRSHQVJNOJA-UHFFFAOYSA-N CC(=O)CC1(O)C(=O)N(CCn2cncn2)c2ccccc21 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PRWCQHARWSCJNF-UHFFFAOYSA-N O=C(CC1(O)C(=O)N(CCn2cncn2)c2ccccc21)c1ccccc1 chembl_34 4.0 3.5 [] [] ['Alkaloids'] gram-positive +MHUYHBAUIUVNNQ-UHFFFAOYSA-N Cc1ccc(C(=O)CC2(O)C(=O)N(CCn3cncn3)c3ccccc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VOFRHFAQARIOMW-UHFFFAOYSA-N O=C(CC1(O)C(=O)N(CCn2cncn2)c2ccccc21)c1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OOWKQGWWUJODKH-UHFFFAOYSA-N O=C(CC1(O)C(=O)N(CCn2cncn2)c2ccccc21)c1ccc(O)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NKEGPENZUWLOLH-JYRVWZFOSA-N CC(=O)/C=C1\C(=O)N(CCn2cncn2)c2ccccc21 chembl_34 4.0 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BQRDLEMKIYFWQF-ATVHPVEESA-N O=C(/C=C1\C(=O)N(CCn2cncn2)c2ccccc21)c1ccccc1 chembl_34 4.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UGBXHEZGBCXBNL-PDGQHHTCSA-N Cc1ccc(C(=O)/C=C2\C(=O)N(CCn3cncn3)c3ccccc32)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HYAJXVXTIHWXKJ-BOPFTXTBSA-N O=C(/C=C1\C(=O)N(CCn2cncn2)c2ccccc21)c1ccc(Cl)cc1 chembl_34 4.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JGCKPHCWCWRCEF-BOPFTXTBSA-N O=C(/C=C1\C(=O)N(CCn2cncn2)c2ccccc21)c1ccc(O)cc1 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XKNIHQYFNOLZIN-UHFFFAOYSA-N O=C1C(O)c2ccccc2N1CCn1cncn1 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CPFSOQAEYIOAHU-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 5.0 [] [] [] gram-positive +SUVXPAWHDQPOPU-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cccc(F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +FALAHSHKCFVDEV-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(F)cc3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 5.0 [] [] [] gram-positive +UCORTPFYQGZJJO-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cccc(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +NBLBSCXXWWUDNK-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Cl)cc3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +PUHKBRNYPXVHKL-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cccc(Br)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +YTQHKAQXXDSEDH-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Br)cc3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +YSBSOVJQTQDLRF-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cccc(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +KGBZFPIVRLAPMP-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1 chembl_34 4.0 [] [] [] gram-positive +CNPVAVOYFOBRMV-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cccc(OC(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MUVCSDIFPOWUKF-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(F)c(F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +HTVPIMBDAHECCE-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cccc(Cl)c3F)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +WSQGGGHPRUXRPV-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(F)c(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +WHXHEQYYCSMUNG-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Cl)c(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +DOZFUWWXHQKPBE-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(Cl)ccc3Cl)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WLOYLRWXDWTLHC-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(Cl)cc(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +JQPJQPNUPHQSCR-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Br)c(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +HGZXDPQXINVZTB-UHFFFAOYSA-N Cc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1Cl chembl_34 6.0 [] [] [] gram-positive +NHHUZRQOJPLZKR-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(F)cc(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +VBWVRINTFSGRAV-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(C(F)(F)F)ccc3F)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +JRPYHROZGALCKT-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Cl)c(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +YDRCQXGVYDOHHA-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(Cl)cc(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +VUYMFUAEZVHTGB-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Br)c(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +WZGHIBPVIGEOMH-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(Br)cc(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +MCRRRHIULWQZPR-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +XEDBIMXESNZJNO-UHFFFAOYSA-N N#Cc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)F chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +MKLZHPGOTCECAR-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(C(=O)O)c(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 4.0 [] [] [] gram-positive +MLMLPNLVUHSWGA-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CWMPICLWIIUTHW-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(F)c(F)c3F)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +WBPWDDWTNWVRBY-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(F)c(F)c(F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +ORMBESCCBUNKPT-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(F)c(Cl)c3F)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +HVMGDLXWNTWTAL-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(Cl)c(F)cc3F)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +LNNDPIXHPPGWKB-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Cl)c(Cl)c3F)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YBMAWZQMFCBMSY-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(Cl)c(F)c(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RGNAMWKZRMKVAJ-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3ccc(Br)c(Cl)c3F)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +UHSZZRNRMAEPCT-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(F)c(C(F)(F)F)cc3F)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +PDAQSDJAYCIHLN-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(F)c(C(F)(F)F)c(F)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NNYQQSDIOGMSSU-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(Cl)c(O)c(Cl)c3)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CXKLBQQXSNBLGO-UHFFFAOYSA-N O=C(O)c1ccc(-n2cc(CNc3cc(Cl)c(F)c(Cl)c3F)c(-c3ccc(C(F)(F)F)cc3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NSDFGEKSCPNTEE-WBUYAQKGSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NSRHBEFXTBSRRT-OCDKMZNISA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccccc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SHBLJCMGZFNXBN-OXVFOGPNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccccc3C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LWXMEVIVYBAVEH-OXVFOGPNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3cccc(C)c3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QJBRCNUSZSJCCV-OXVFOGPNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccc(C)cc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NXRCMCFAHJNETC-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccccc3F)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DCKPUVTUOOIQGH-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3cccc(F)c3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JKUBYQKLWQUVAU-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccc(F)cc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ORFXCFLNLLJLQY-OQWUGUKPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccc(OC)cc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NVDVFUUMUIZBCS-OQWUGUKPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3cccc(OC)c3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RYKKFJRWIJRHAY-OQWUGUKPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccccc3OC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IKWXEPNIZMPAMB-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccccc3Cl)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NQJVADRIRXUYNC-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3cccc(Cl)c3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +BSDWTAQTABOGJV-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccc(Cl)cc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JTJKXHQTELBSPO-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccccc3C(F)(F)F)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +UANWVAKUIRADLA-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccc(C(F)(F)F)cc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DZTJDIKTOGFOAQ-SKADBNNOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3cc(Cl)cc(Cl)c3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IQYSGCQFQGFPTI-UCTCCUHFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3c(F)c(F)c(F)c(F)c3F)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +OPXSYZVQOFZNPN-SGLKGKARSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccc(OC(F)(F)F)cc3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +XDAPWFGCNYCDQM-SKADBNNOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3ccc(F)cc3Cl)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +LCRXGPISWVBYML-NVQUYNTCSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n(C(=O)c3c(F)cccc3Cl)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PFVNNQVAUNHXGC-XTCLZLMSSA-N COc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PWXMMKROOCQOOS-VEWQFJOQSA-N Clc1ccc(C2C/C(=N\c3ccc(I)cc3)N2c2ccc(OCc3ccccc3)cc2)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +UKVXZBVYSYLEHH-NJNXFGOHSA-N Oc1ccc(N2/C(=N/c3ccc(I)cc3)CC2c2ccc(Cl)cc2Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PVNFIPOQKNZRCX-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2ccc(Cl)c(Cl)c2)ccn1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OSHMOLPDEDJHSM-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2ccc(Cl)cc2)ccn1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FGNKBEPTWLNFAH-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2ccc(F)cc2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KOEDICJSIZMNGZ-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2ccc(F)c(F)c2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GMLHIUSVLPKGGW-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2ccc(F)c(Cl)c2)ccn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GGISTGNQSRQUIW-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2ccc(Cl)c(F)c2)ccn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UCJNNKMBRWTTSW-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2cccc(F)c2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UHZSLNVCLYJNEB-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2cc(F)cc(F)c2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DTRHXPDFFBVEPQ-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2ccc(OC(F)(F)F)cc2)ccn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JIFDUEGFUBUQKA-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2cccc(OC(F)(F)F)c2)ccn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PEFOGEZNDUCOSG-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2ccc(C(F)(F)F)cc2)ccn1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HNFVWCVKTSUVQU-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(-c2cccc(C(F)(F)F)c2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ITWVZZZWPKCCFH-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(Oc2ccc(F)c(F)c2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JUEVAHXFDIANJU-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(Oc2cccc(F)c2)ccn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YASDBQYXPFVOMY-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(Oc2cccc(OC(F)(F)F)c2)ccn1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +DMUNAMDTYFISTO-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(Oc2ccc(OC(F)(F)F)cc2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +XLZQYTBAODYYGD-UHFFFAOYSA-N O=C(Nc1ncco1)c1cc(Oc2ccc(SC(F)(F)F)cc2)ccn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IAFZJDWLYUMSFP-UHFFFAOYSA-N COc1ccc(Oc2ccnc(C(=O)Nc3ncco3)c2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QBTYMATXVNMSCN-UHFFFAOYSA-M O=C([O-])c1ccc2oc(NC(=O)c3cc(Oc4cccc(OC(F)(F)F)c4)ccn3)nc2c1.[Na+] chembl_34 5.0 5.0 gram-positive +NUVAFBPBTMMCOV-UHFFFAOYSA-N COC(=O)c1ccc2oc(NC(=O)c3cc(Oc4ccc(F)c(F)c4)ccn3)nc2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +UWTVFAROVLZDEN-UHFFFAOYSA-N O=C(O)c1ccc2oc(NC(=O)c3cc(Oc4ccc(F)c(F)c4)ccn3)nc2c1 chembl_34 5.0 [] [] [] gram-positive +CLEZNQVCCFFJMK-UHFFFAOYSA-M O=C([O-])c1ccc2oc(NC(=O)c3cc(Oc4ccc(F)c(F)c4)ccn3)nc2c1.[Na+] chembl_34 5.0 gram-positive +JLMZGZJHJWBUNT-UHFFFAOYSA-N O=C(O)c1ccc2oc(NC(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccn3)nc2c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +MRZVOXGWJJBVHA-UHFFFAOYSA-N O=C(O)c1ccc2oc(NC(=O)c3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nc2c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +HAJWHGHOKVHVRO-UHFFFAOYSA-N O=C(Nc1ncco1)c1ccnc(-c2ccc(Cl)c(Cl)c2)c1 chembl_34 6.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JWHNGNPIHNYQAT-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 5.0 4.0 gram-positive +CRVBJZKQSWCZPA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(CCC)O2.[Cl-] chembl_34 6.0 4.5 gram-positive +SZNLWJWCVXCEHK-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 5.0 4.0 gram-positive +IWPMTLIQQGWAHS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 6.0 5.0 gram-positive +OUUUGDIHWLWDTF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 5.0 5.0 gram-positive +YCBWLMDPRMGHON-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 5.0 4.0 gram-positive +YUJYVXKSHXUPFO-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 6.0 5.0 gram-positive +WNKNOKFOUWVOSI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 6.0 5.0 gram-positive +XLHSDOPWXYOOOP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 5.0 4.0 gram-positive +WYUISFAJQNGCNS-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(CCC)O2.[Cl-] chembl_34 6.0 4.0 gram-positive +KQAORQSWBITZDG-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(CCC)O2.[Cl-] chembl_34 5.0 gram-positive +DRHMTTFVXFMMNW-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(CCC)O2.[Cl-] chembl_34 5.0 4.5 gram-positive +FSBOWZDZYKEYIN-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(CCC)O2.[Cl-] chembl_34 6.0 6.0 gram-positive +MMCSZYATUKEEDA-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(CCC)O2.[Cl-] chembl_34 6.0 6.0 gram-positive +OLWFYSRFFYPFFV-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCCCC)O2.[Cl-] chembl_34 6.0 gram-positive +LGJOTWSOHWPXIL-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 5.0 gram-positive +WEPZVVGPEVQKPP-UHFFFAOYSA-M CCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 5.0 4.5 gram-positive +YUJNTTVPPARYJK-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 5.0 4.0 gram-positive +CGGYHYIVUXQWSC-UHFFFAOYSA-M CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 6.0 5.0 gram-positive +UTLXHWBEPCAAGM-UHFFFAOYSA-M CCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 6.0 4.5 gram-positive +ZRWXVKNFYHMMNU-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 6.0 5.0 gram-positive +GHOAHGKLWZMLLQ-UHFFFAOYSA-M CCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(C)(C)O2.[Cl-] chembl_34 5.0 4.0 gram-positive +UKWNTVPDOFFPLM-UHFFFAOYSA-M CCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCC)O2.[Cl-] chembl_34 6.0 4.5 gram-positive +NNWQFJOBBRLVPP-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCC)O2.[Cl-] chembl_34 6.0 4.0 gram-positive +XZOQGCPDLCUGDA-UHFFFAOYSA-M CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCC)O2.[Cl-] chembl_34 6.0 5.0 gram-positive +ACWOMTTZLDWTOC-UHFFFAOYSA-M CCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCC)O2.[Cl-] chembl_34 5.0 4.0 gram-positive +VWCSJOBOKAWKMS-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCC)O2.[Cl-] chembl_34 6.0 5.0 gram-positive +MJNSKKZCYFXXPP-UHFFFAOYSA-M CCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCC)O2.[Cl-] chembl_34 4.0 4.0 gram-positive +ZSKPVKVELXQBCA-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1cnc(C)c2c1COC(CCCCC)O2.[Cl-] chembl_34 5.0 gram-positive +ZELRBOPFRGGGDD-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(C)(C)O2.[Cl-] chembl_34 6.0 4.0 gram-positive +NPBXVRJNQKQYPU-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(C)(C)O2.[Cl-] chembl_34 6.0 4.0 gram-positive +JXVRGVAGPFMJCS-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(C)(C)O2.[Cl-] chembl_34 6.0 5.0 gram-positive +HHNNAGPVWHJNOL-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(C)(C)O2.[Cl-] chembl_34 6.0 4.0 gram-positive +DGMLNBADQNKHHN-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(CCC)O2.[Cl-] chembl_34 6.0 4.0 gram-positive +JFPAEGMOECGJGS-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)OCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(CCC)O2.[Cl-] chembl_34 6.0 4.0 gram-positive +GCSZNNBQNCHNFY-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(CCC)O2.[Cl-] chembl_34 6.0 4.0 gram-positive +YYTOORVDWBPBLQ-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(CCC)O2.[Cl-] chembl_34 6.0 4.0 gram-positive +PMUGGHZTSFIGKE-UHFFFAOYSA-M CCCCCCCC[N+](C)(C)Cc1nc(C)c2c(c1CO)COC(C)(C)O2.[Cl-] chembl_34 4.0 4.0 gram-positive +GAFUCHUZSSPQBQ-LQPGMRSMSA-N CCCCC/C=C/C=C/c1cccc(O)c1CO chembl_34 4.0 ['Simple aromatic polyketides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +PVNAIHPEJPWERX-UHFFFAOYSA-N Cc1ccc(-n2c(=S)sc3c(=O)n(CCCN4CCN(CC(O)(Cn5cncn5)c5ccc(F)cc5F)CC4)cnc32)cc1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +UWBBFVPSJKSMGT-UHFFFAOYSA-N O=c1c2sc(=S)n(-c3ccc(F)cc3)c2ncn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JHCIZMSUZWCCRI-UHFFFAOYSA-N O=c1c2sc(=S)n(-c3ccc(Cl)cc3)c2ncn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +USCLYVVPDNTICR-UHFFFAOYSA-N Cc1ccc(-n2c(=S)sc3c(=O)n(CCN4CCN(CC(O)(Cn5cncn5)c5ccc(F)cc5F)CC4)cnc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +VJPXCZQOUWSORV-UHFFFAOYSA-N O=c1c2sc(=S)n(-c3ccc(F)cc3)c2ncn1CCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +RLBXNYCARFXYIU-RIJKSYFQSA-N CO[C@H]1CC=C2C(=O)c3c(cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=CC[C@H](OC)[C@@H](O)[C@]4(C)O5)c3O)O[C@@]2(C)[C@@H]1O chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +ZNJYLBJEBNNJCY-TXSZNLJMSA-N CO[C@H]1[C@H](O)C=C2C(=O)c3c(cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=CC[C@H](OC)[C@@H](O)[C@]4(C)O5)c3O)O[C@@]2(C)[C@@H]1O chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +RLBXNYCARFXYIU-BHDAINGDSA-N CO[C@H]1CC=C2C(=O)c3c(cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=CC[C@H](OC)[C@H](O)[C@]4(C)O5)c3O)O[C@@]2(C)[C@@H]1O chembl_34 5.0 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +KTHVLGKHIPCEQC-OIJALUOZSA-N CO[C@H]1CC=C2C(=O)c3c(cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4=CC[C@H](OC)[C@H](OC(C)=O)[C@]4(C)O5)c3O)O[C@@]2(C)[C@@H]1O chembl_34 5.0 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] gram-positive +NPEGTXZPKOUXDC-ZSIUMDJBSA-N CO[C@H]1CC=C2C(=O)c3c(O)cc(C)c(-c4c(C)cc(O)c5c4O[C@]4(C)C(=CC[C@H](OC)[C@H]4O)C5=O)c3O[C@@]2(C)[C@@H]1O chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +BKMXAZJQJJRTRX-PTTWTGCFSA-N CO[C@H]1CC=C2C(=O)c3c(O)cc(C)c(-c4c(C)cc(O)c5c4O[C@]4(C)C(=CC(=O)[C@H](OC)[C@H]4O)C5=O)c3O[C@@]2(C)[C@@H]1O chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +KYRFPKBVTVACMU-VGBMANBOSA-N CO[C@H]1[C@H](O)C=C2C(=O)c3c(O)cc(C)c(-c4c(C)cc(O)c5c4O[C@]4(C)C(=CC[C@H](OC)[C@H]4O)C5=O)c3O[C@@]2(C)[C@@H]1O chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +NPEGTXZPKOUXDC-IVARKIJLSA-N CO[C@H]1CC=C2C(=O)c3c(O)cc(C)c(-c4c(C)cc(O)c5c4O[C@]4(C)C(=CC[C@H](OC)[C@@H]4O)C5=O)c3O[C@@]2(C)[C@@H]1O chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +PUPOPPHVVSLDID-YPVGHETHSA-N COc1cc(O)c2c(c1-c1c(C)cc(O)c3c1O[C@]1(C)C(=CC[C@H](OC)[C@H]1O)C3=O)O[C@]1(C)C(=CC[C@H](C)[C@H]1O)C2=O chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +YFUAKTCHXGUYKV-USDJZNHSSA-N COC1=C[C@]2(C)Oc3c(c(O)cc(C)c3-c3c(C)cc(O)c4c3O[C@]3(C)C(=CC[C@H](OC)[C@H]3O)C4=O)C(=O)[C@@H]2CC1=O chembl_34 5.0 ['Methyl xanthones'] ['Xanthones'] ['Polyketides'] acid-fast +JBPMFCOLMNMITF-IUCBJPSMSA-N C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]21.Cl chembl_34 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GNLZNQJBZNOUBM-UHFFFAOYSA-N CN(C(=S)NN=C(c1ccccn1)c1ccccn1)C1CCCCC1 chembl_34 4.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FIADIPXEFYWJQV-ZZZYEPHESA-N C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 chembl_34 4.5 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +VMDXXLVULZDQNB-QSLBPQOFSA-N C/C=C1\NC(=O)C(NC(=O)CCCCCCCCC)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QRASTMAXRBADGI-PWRPRVPHSA-N C/C=C1\NC(=O)C(NC(=O)c2ccc(-c3cc(-c4ccc(OCCCCC)cc4)on3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VBIHBOSZVFXTEW-GVWYWSRLSA-N C/C=C1\NC(=O)C(NC(=O)c2cc3cc(Cl)ccc3o2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PCCBPLRQFXSDPI-BSQABOGXSA-N C/C=C1\NC(=O)C(NC(=O)[C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MAIXFTWNYZVULI-RYMNPZJISA-N C/C=C1\NC(=O)C(NC(=O)COc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YZIQWSFVOKPHNA-PGHSSARSSA-N C/C=C1\NC(=O)C(NC(=O)Cc2ccc(NC(=O)Nc3c(C)cccc3C)c(Cl)c2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FRPZYJWLTKEBMC-QSLBPQOFSA-N C/C=C1\NC(=O)C(NC(=O)c2ccc(-c3nnn(CC(=O)N(C)C)n3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WAWDGRVRYLZQND-REJJZZGISA-N C/C=C1\NC(=O)C(NC(=O)CCc2nc(-c3ccncc3)no2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NHJMUBDZBXYMBL-STXNWJJESA-N C/C=C1\NC(=O)C(NC(=O)CCc2nc(-c3ccc(OC)cc3)no2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NJZZMXUFZMRDNR-VKOXXUHUSA-N C/C=C1\NC(=O)C(NC(=O)c2cn3c4c(c(F)c(F)cc4c2=O)OC[C@@H]3C)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GXJGEUWJXUAQQW-ROIPMRJNSA-N C/C=C1\NC(=O)C(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XTDNTOUMMRQFDW-FNGVTFJISA-N C/C=C1\NC(=O)C(NC(=O)C2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VMOPTYKPDJMSHL-UWZKGJSHSA-N C/C=C1\NC(=O)C(NC(=O)c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LFMCCGPPMJBFRX-JYZVHPBVSA-N C/C=C1\NC(=O)C(NC(=O)C2CC3(CCN(C(=O)OC(C)(C)C)CC3)c3ccccc32)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PRPHTYJNGRYGMX-STXNWJJESA-N C/C=C1\NC(=O)C(NC(=O)CCc2nnc(-c3ccc(OC)cc3)[nH]2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WHSYOEBYWJSFKZ-FAVREMENSA-N C/C=C1\NC(=O)C(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JDYKPOOOLSJBAA-WAFLQYCXSA-N C/C=C1\NC(=O)C(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QNUXPVUJLLAPDA-NSUHYODMSA-N C/C=C1\NC(=O)C(NC(=O)c2ccc(Oc3ccccc3CCCC)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LNULEPVMGLGOBV-GARFINCFSA-N C/C=C1\NC(=O)C(NC(=O)CCCCCCCCC(=O)OCc2ccccc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NHEHCKNBGGPMCP-BGJQJMSOSA-N C/C=C1\NC(=O)C(NC(=O)c2cc(-c3cccc(C)c3)ccc2OCCC(C)C)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HOOVKHDGIZLGFS-OAHVUKLRSA-N C/C=C1\NC(=O)C(NC(=O)c2cc(C(=O)Cc3cccc4ccccc34)cn2C)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MDXJHKKECPNAGA-QGWDLWITSA-N C/C=C1\NC(=O)C(NC(=O)c2ccc(Oc3ccccc3-c3ccccc3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YDBMEEHSAUMGAG-IORQWIDTSA-N C/C=C1\NC(=O)C(NC(=O)c2cc(C(C)(C)C)c(OCOC)c(C(C)(C)C)c2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DRJRGEGYFNIKSC-ANUUYAJESA-N C/C=C1\NC(=O)C(NC(=O)[C@H]2CC[C@@H]([C@@H](CC)C(=O)OCC)CC2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MSGCIOCTNUITJH-BGJQJMSOSA-N C/C=C1\NC(=O)C(NC(=O)Cc2ccc(OCc3ccc(C(C)(C)C)cc3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AHNOTWWRKZRWCX-SRGVEIPMSA-N C/C=C1\NC(=O)C(NC(=O)c2cccc(C(F)(F)F)c2O)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LKIRRGHASQRGJE-UMRIZATHSA-N C/C=C1\NC(=O)C(NC(=O)c2cc3ccc(Cl)cc3cn2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FMBYIUUEKIZMPJ-VGABWTIBSA-N C/C=C1\NC(=O)C(NC(=O)C2Cc3cc4c(-c5ccccc5F)noc4cc3O2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CRIJKZXOTRLVRV-JNUBESQGSA-N C/C=C1\NC(=O)C(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HAEJOJWDAFWZMZ-SRLCNJHKSA-N C/C=C1\NC(=O)C(NC(=O)CC(O)CCCCCCCCCCC)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MLRZIRUKRXVGOY-BHMYULDJSA-N C/C=C1\NC(=O)C(NC(=O)Cc2ccc(-c3ccc(F)cc3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ASVSODLEGFYWFW-INMGCWNFSA-N C/C=C1\NC(=O)C(NC(=O)Cc2ccc(Oc3ccc(C)cc3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GUOREJTZSFLXPK-ZTLCPUBISA-N C/C=C1\NC(=O)C(NC(=O)CC23CC4CC(CC(C4)C2)C3)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GHEUDAHBXRORLN-MJUBIAPRSA-N C/C=C1\NC(=O)C(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HAEJOJWDAFWZMZ-HWPHBFQXSA-N C/C=C1\NC(=O)C(NC(=O)C[C@H](O)CCCCCCCCCCC)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OGNIFWZZGNIEJT-MATGDZBGSA-N C/C=C1\NC(=O)C(NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JIDWTQRYPSOBMP-ZVJXASMXSA-N C/C=C1\NC(=O)C(NC(=O)CCCc2ccc(C)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SAZODOPSQOEUDT-CCHIMCMHSA-N C/C=C1\NC(=O)C(NC(=O)CCCc2ccc(C(C)(C)C)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YFCLVERMDUVVFR-WEZADXSCSA-N C/C=C1\NC(=O)C(NC(=O)CCCc2ccc(CC)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FEQHWYZIEFHMHT-UGPILGLOSA-N C/C=C1\NC(=O)C(NC(=O)CCCc2cccc(Cl)c2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VWIKRKLLXNVQOM-VUBUAGMISA-N C/C=C1\NC(=O)C(NC(=O)CCCCc2ccc(F)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GQASGWDXDTXOOY-FHJVYVFTSA-N C/C=C1\NC(=O)C(NC(=O)Cc2ccc(Oc3ccccc3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GDMYHOAGGHPULR-PQFKOLAQSA-N C/C=C1\NC(=O)C(NC(=O)c2ccc(Oc3ccc(C)cc3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KNHFFUFCEXAORK-PQFKOLAQSA-N C/C=C1\NC(=O)C(NC(=O)c2ccc(Oc3cccc(C)c3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O chembl_34 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WDBMGLHJWAUFRE-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)CC(CO)n2ccnc2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SASGHMQTWRRZMV-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)CC(CO)n2ccnc2C)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OZAAFCCXPHDNRO-UHFFFAOYSA-N CCc1nccn1C(CO)CS(=O)(=O)c1ccc(NC(C)=O)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GFVDICRWMSRUDR-UHFFFAOYSA-N CCCc1nccn1C(CO)CS(=O)(=O)c1ccc(NC(C)=O)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +REDOZTCYBFRGPC-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)CC(CO)n2ccnc2C(C)C)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XEUJBUKQOLQFAI-UHFFFAOYSA-N CCc1nc(C)cn1C(CO)CS(=O)(=O)c1ccc(NC(C)=O)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QTBBREGSSCVOBR-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)CC(CO)n2cnc(C)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OZQNMHZJAXAAIU-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)CC(CO)n2cnc(Br)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LQIRAPSVTUADOP-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)CC(CO)n2cnc(I)c2)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NDDRBHXPWRPPQK-UHFFFAOYSA-N CC(=O)Nc1ccc(S(=O)(=O)CC(CO)n2cc(I)nc2C)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YNDIMMYRHFSEHR-UHFFFAOYSA-N CCc1nc(I)cn1C(CO)CS(=O)(=O)c1ccc(NC(C)=O)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IFPNVLKKPAFZOG-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)CC(CO)n2ccnc2)cc1 chembl_34 4.0 4.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +KVWVVEGGBJUOBR-UHFFFAOYSA-N Cc1nccn1C(CO)CS(=O)(=O)c1ccc(N)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OHZACGCVUKNSDJ-UHFFFAOYSA-N CCc1nccn1C(CO)CS(=O)(=O)c1ccc(N)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +ZAWATTDPEFHRBA-UHFFFAOYSA-N CCCc1nccn1C(CO)CS(=O)(=O)c1ccc(N)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YKXVPODBKUAYGW-UHFFFAOYSA-N CC(C)c1nccn1C(CO)CS(=O)(=O)c1ccc(N)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +VBLNRDGPKDPQSM-UHFFFAOYSA-N CCc1nc(C)cn1C(CO)CS(=O)(=O)c1ccc(N)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HLBYVLFAIBGIQN-UHFFFAOYSA-N Cc1cn(C(CO)CS(=O)(=O)c2ccc(N)cc2)cn1 chembl_34 4.0 4.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +CAKZPSMIPVMMHL-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)CC(CO)n2cnc(Br)c2)cc1 chembl_34 4.0 4.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DBPIUDUPGQRMOI-UHFFFAOYSA-N Nc1ccc(S(=O)(=O)CC(CO)n2cnc(I)c2)cc1 chembl_34 4.0 4.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +DQEYVXZBTITBQL-UHFFFAOYSA-N Cc1nc(I)cn1C(CO)CS(=O)(=O)c1ccc(N)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +JITATRLELRDZMT-UHFFFAOYSA-N CCc1nc(I)cn1C(CO)CS(=O)(=O)c1ccc(N)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +SMBQCSAHIJCFFW-SDNWHVSQSA-N CC(C)=CCC/C(C)=C/CNC1CCCC1 chembl_34 4.0 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +DKUCHUIKIVUQEN-XNTDXEJSSA-N CC(C)=CCC/C(C)=C/CN1CCCCC1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +MOVCVFYFXHFQIM-LFIBNONCSA-N CC(C)=CCC/C(C)=C/CNCCc1ccc(F)cc1 chembl_34 4.0 ['Farnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +WXLRWJRNWFQYSD-LRUHSSMMSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC1CC1 chembl_34 5.0 ['Farnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +VNIYLCPNHDYGBA-CFBAGHHKSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC1CCCC1 chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +QZPMEHRLRWYEEH-LCAIAVFMSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCCCC1 chembl_34 4.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] acid-fast +BXJRIZLAENLUEW-TVGRKTJDSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCc1ccc(F)cc1 chembl_34 5.0 5.0 [] [] ['Terpenoids'] gram-positive +BYWVXXXUQOQYLR-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCCCCCCCCOc2ccc([N+](=O)[O-])cc2)cc1 chembl_34 4.0 gram-positive +JQGDYDKNIRDCJV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(OCCCCCCCCNCCc2ccc(F)cc2)cc1 chembl_34 5.0 5.0 gram-positive +VYCHKQOJWHJMGC-UHFFFAOYSA-N Fc1ccc(CNCCCCCCCCNCc2ccc(F)cc2)cc1 chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XPGOCPUDYCUUOS-UHFFFAOYSA-N Fc1ccc(CCNCCCCCCCCNCCc2ccc(F)cc2)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +FQILZBBMBPPIJB-IJNKXORISA-N C=CCN(C)C/C=C(\C)CC/C=C(\C)CCC=C(C)C chembl_34 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +MUMWHPZVRGSLMO-XGGJEREUSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)C(N)CC(=O)O chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +NFDAPGVPACOISF-ZYHUDNBSSA-N Cc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)OC21CCCCC1 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +BJEWDWPQZHRVNW-MQAAFOADSA-N CO[C@@]12CCCC[C@H]1[C@@H]1O[C@H](C)[C@@H](C)c3c(C)c(O)cc(c31)O2 chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-positive +QNQBPPQLRODXET-AIMHRHHOSA-N C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1/C(=O)[C@H](CO)N(C)C1=O chembl_34 6.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BCUMCVUXUCZXAG-NTCAYCPXSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccccc4)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GPPCHCNSGJSTMA-VGOFMYFVSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)c2)on1 chembl_34 6.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +PHBMJQQJTDGPNW-VGOFMYFVSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(F)cc4)cc3)c2)on1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LIXWQWFBANYKKM-VGOFMYFVSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(Br)cc4)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SYBCCCJKIOXLPS-XNTDXEJSSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(C)cc4)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WGMNNUKKALCJDE-LFIBNONCSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(CC(C)C)cc4)cc3)c2)on1 chembl_34 6.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OPPMMMOSBZPMPO-VGOFMYFVSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc([N+](=O)[O-])cc4)cc3)c2)on1 chembl_34 6.0 acid-fast +VUUHZKYXYPEWJB-OVCLIPMQSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(OC)cc4)cc3)c2)on1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VWNAZNAZRIZFRQ-CXUHLZMHSA-N CCOc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3cccc(-c4cc(C(=O)OC)no4)c3)cc2)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XKCDDWSXDKJNQB-CXUHLZMHSA-N CCCOc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3cccc(-c4cc(C(=O)OC)no4)c3)cc2)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IJKKVWNLSVHEGH-VGOFMYFVSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(N5CCOCC5)cc4)cc3)c2)on1 chembl_34 6.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FOSAPKBCSPPNSK-JLHYYAGUSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cccc(F)c4)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XZBAUDVIQVKROY-JLHYYAGUSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cccc(Cl)c4)cc3)c2)on1 chembl_34 6.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NONRAAIEIBXMFP-JLHYYAGUSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cccc(Br)c4)cc3)c2)on1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MZLDZVRVLDNVNJ-SDNWHVSQSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cccc(OC)c4)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +TYHLKXUBXGFKFQ-JLHYYAGUSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cccc([N+](=O)[O-])c4)cc3)c2)on1 chembl_34 6.0 acid-fast +FUERRJASFHRRDQ-JLHYYAGUSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cccc(C(F)(F)F)c4)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LGIJPBAXXLEXOJ-SDNWHVSQSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccccc4Cl)cc3)c2)on1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IPJCUFSDFFTRBI-SDNWHVSQSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccccc4Br)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RKGVBGJYDODQPE-NTCAYCPXSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccccc4C)cc3)c2)on1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HBNUZWCNGZUXSR-NTCAYCPXSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccccc4OC)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QJEWAKXRVZBLLA-SDNWHVSQSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccccc4O)cc3)c2)on1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +XIWIYGGYEPIUBE-UKTHLTGXSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(OC)c(OC)c4)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FZOMHLHEDUUKMA-KPKJPENVSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(Cl)cc4Cl)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +SVLPSCQVLXRNHT-NTEUORMPSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(OC)cc4OC)cc3)c2)on1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QIXDRGQIQBEUCT-KPKJPENVSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cc(F)ccc4F)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FUOODJGRFHHTMA-KPKJPENVSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(F)cc4F)cc3)c2)on1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RJMPKDVVXKPYHB-UKTHLTGXSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(C)c(F)c4)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RTZMDGKSSVGMQZ-UKTHLTGXSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)c2)on1 chembl_34 5.0 acid-fast +WBGXYQLEXUJYPP-XYOKQWHBSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3)c2)on1 chembl_34 6.0 acid-fast +NXRMRKQUXGWVKQ-YRNVUSSQSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc5c(c4)OCO5)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WVTMOGJMIRCHDJ-FMIVXFBMSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cccs4)cc3)c2)on1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +MKTJVLWTSNVACU-FMIVXFBMSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cccnc4)cc3)c2)on1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VZIXCWYZFMMPAG-JLHYYAGUSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4cc(OC)c(OC)c(OC)c4)cc3)c2)on1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RGFQIYVLUSEHJF-UHFFFAOYSA-N CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)on1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LOYDPLGHYGKNBM-XCVCLJGOSA-N O=C(O)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GFHCWEZWHORASE-KPKJPENVSA-N CC(C)Cc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +LPMOBKUSJOLMJO-LFYBBSHMSA-N CCCOc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OORGOEJHYNXHEP-OVCLIPMQSA-N CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)c2)on1 chembl_34 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +DIIFHMSCJFSAEC-SYZQJQIISA-N COC(=O)c1cc(-c2ccc(NC(=O)c3ccc(/C=C/C(=O)c4ccc(Cl)cc4)cc3)cc2)on1 chembl_34 6.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +FPUVDFOKESDJEJ-ONEGZZNKSA-N CCOC(=O)c1cc(/C=C/c2c(Cl)cncc2Cl)on1 chembl_34 5.5 [] [] [] acid-fast +GKAODHLUFXGSAX-UHFFFAOYSA-N CCOC(=O)c1cc(-c2cccc(OCc3cccc(C(F)(F)F)c3)c2)on1 chembl_34 7.0 [] [] [] acid-fast +AUJBJSLLNWFAPR-UHFFFAOYSA-N CCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3cc(C(F)(F)F)cc(C(F)(F)F)c23)on1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +HSUAKBVODMNSFP-UHFFFAOYSA-N O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)c(O)c(Cl)c2)c1 chembl_34 6.0 [] [] [] acid-fast +KSWPRZZLHWNBRN-HXUWFJFHSA-N COC(=O)[C@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccccc1 chembl_34 6.0 [] [] [] acid-fast +ZIWGYTWHVZGFHW-CSKARUKUSA-N O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCCCC2)cc1 chembl_34 7.0 acid-fast +BWXOKDCYXCYQCU-WUXMJOGZSA-N O=C(O)c1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +JUIAOWGQECPCGY-BQYQJAHWSA-N O=C(/C=C/c1c[nH]c2ccccc12)c1cccs1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +RELXNCVUELTEGC-UHFFFAOYSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)c2)on1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +BGEHUVLTVONRFO-UHFFFAOYSA-N COC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C4OC4C(=O)c4ccc(Cl)cc4)cc3)c2)on1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KOSSJEDQHGWHJF-JXMROGBWSA-N COC(=O)c1cc(-c2cccc(NC(=O)/C=C/c3ccc(Cl)cc3)c2)on1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IDFAPZRETKRZLI-WSBCVLEJSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3ccccc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AFAALQRZLNBVNF-OMSCRUKHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3ccc(C)cc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OMFQZRKZVPZHAF-PBLBMRFQSA-N CCc1ccc(-c2cn(CC(=O)NNC(=O)O[C@H]3[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]4OC(=O)O[C@]4(C)[C@@H](CC)OC(=O)[C@@H]3C)nn2)cc1 chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WPJWOLUZPQZABE-VCFMETTDSA-N CCCc1ccc(-c2cn(CC(=O)NNC(=O)O[C@H]3[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]4OC(=O)O[C@]4(C)[C@@H](CC)OC(=O)[C@@H]3C)nn2)cc1 chembl_34 4.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +PBQLUWBKWQZBQF-CQIQJIPSSA-N CCCCc1ccc(-c2cn(CC(=O)NNC(=O)O[C@H]3[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]4OC(=O)O[C@]4(C)[C@@H](CC)OC(=O)[C@@H]3C)nn2)cc1 chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CGAWPIRLGWYHOB-IZOLTZLZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3ccc(C(C)(C)C)cc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ROKFBAOQHXMKBT-DBGINRMUSA-N CCCCCc1ccc(-c2cn(CC(=O)NNC(=O)O[C@H]3[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]4OC(=O)O[C@]4(C)[C@@H](CC)OC(=O)[C@@H]3C)nn2)cc1 chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RZYKVUFKTAPRRR-FTQYUGBBSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 5.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JEQAJSYTYIFTFC-OMSCRUKHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3cccc(C)c3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LODMQIPOQBLWMG-VYGOOBKNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3ccc(OC)cc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SHFKOEDHEZSDBP-PBLBMRFQSA-N CCOc1ccc(-c2cn(CC(=O)NNC(=O)O[C@H]3[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]4OC(=O)O[C@]4(C)[C@@H](CC)OC(=O)[C@@H]3C)nn2)cc1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BVUBHOLEKCPIKJ-VCFMETTDSA-N CCCOc1ccc(-c2cn(CC(=O)NNC(=O)O[C@H]3[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]4OC(=O)O[C@]4(C)[C@@H](CC)OC(=O)[C@@H]3C)nn2)cc1 chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QEKJXAMAMVGWGX-ZSVDRENWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3ccccc3OC)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GWUUERWTKLPKFN-HLELRBMYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3ccc(F)cc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZYMLJDYYYWAONO-HLELRBMYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3ccc(Br)cc3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RWQGSMNUPPBFOJ-HLELRBMYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3cccc(F)c3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GLRZGEIXQMLMKM-HLELRBMYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3cccc(Cl)c3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +UBRZMOHINOCJRF-HLELRBMYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3cccc(Br)c3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +QIXIKKJNGDROOD-HLELRBMYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3cccc([N+](=O)[O-])c3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 gram-positive +JTURPROPIFYFPT-HLELRBMYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3cccc(N)c3)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BLROVMOBFPHZRM-HLELRBMYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NNC(=O)Cn2cc(-c3ccccc3Cl)nn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@@]21C chembl_34 4.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +SWRWDZXTXMXZOR-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)c(F)c4)CC3)c2n1 chembl_34 8.0 5.5 [] [] ['Alkaloids'] gram-positive +ZYUKGEKHLULSGR-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4)CC3)c2n1 chembl_34 8.0 5.5 [] [] ['Alkaloids'] gram-positive +KLPNELPTKNRMMW-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4)CC3)c2n1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +GFQDXSUJWFUHQT-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Cl)c(F)c4)CC3)c2n1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +RDTDFCZCBIXFEI-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)c(F)c4)CC3)c2n1 chembl_34 8.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FKYJTRSZYAUQIF-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)cc4F)CC3)c2n1 chembl_34 8.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BEOSXWIEPVUVCZ-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4F)CC3)c2n1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +IJZXBWJKPBRXAR-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4F)CC3)c2n1 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +CHZUNXJHDDAQCN-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)nc4)CC3)c2n1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +BMANDSXMIVZGEY-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cn4)CC3)c2n1 chembl_34 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PZFAZQUREQIODZ-LJQANCHMSA-N O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1 chembl_34, spark 6.75 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MLGPJPYFHAIWJL-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cc4)CC3)c2n1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +KFEYIAJIUJJIRU-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)cc4)CC3)c2n1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +KLRROQBNYDDGAK-UHFFFAOYSA-N COc1ccc2nccc(CCN3CCC(NCc4ccc(I)cc4)CC3)c2n1 chembl_34 7.5 6.0 [] [] ['Alkaloids'] gram-positive +JYLGZXNXSBEGJQ-JKBOHHQFSA-N CC1=CC(=O)C[C@@H](C)[C@@]1(C)CC/C(C)=C/CCC1=CC[C@H](C2=CC(=O)OC2)OC1 chembl_34 4.0 ['Monocarbocyclic sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-positive +KQIUULVNQYLZIU-UHFFFAOYSA-N O=C(Cn1cnc2c(Cl)ncnc21)c1nccs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FQPLPSRGVWYZHT-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCNCC3)ncnc21)c1nccs1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +BBIXXXHKKSQLEK-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCCC3)ncnc21)c1nccs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JIRILZIXOWEOCW-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCCCC3)ncnc21)c1nccs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +GCMGSKGURQOOSJ-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCCCCC3)ncnc21)c1nccs1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +CFZAKAGHTKVSMN-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCOCC3)ncnc21)c1nccs1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +ZPTBYCNVLFQACO-UHFFFAOYSA-N CCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +RZCDUOJGLINWBW-UHFFFAOYSA-N CCCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +WRPBIOPVFMBOSW-UHFFFAOYSA-N CCCCCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +LFFPHSGUGRXODK-UHFFFAOYSA-N CCCCCCCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +QLEDFNRSFGQPJX-UHFFFAOYSA-N CCCCCCCCCCCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +VXKGYKCPIDFLIV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FRUSXNZOEVOXQE-UHFFFAOYSA-N C=CCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +QZCKLWIYKRWUIX-UHFFFAOYSA-N C#CCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 4.0 [] [] [] fungi +DSOQPTFPWNHADL-UHFFFAOYSA-N CCOC(=O)CN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +PCNIWIGRCPAYBT-UHFFFAOYSA-N N#CCN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NDKFPSMJRXTIOF-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCN(CCO)CC3)ncnc21)c1nccs1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +VEDPIHDDGRXSKF-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCN(Cc4ccccc4Cl)CC3)ncnc21)c1nccs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +RZVAZGMWFNFXND-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)ncnc21)c1nccs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ORBLNHWRYCGJHP-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCN(Cc4ccccc4F)CC3)ncnc21)c1nccs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LKDHAWZPGXJJRI-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCN(Cc4ccc(F)cc4)CC3)ncnc21)c1nccs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +AJSWZXSILFUEPG-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)ncnc21)c1nccs1 chembl_34 4.0 fungi +TXYFLDOIIWWHOI-UHFFFAOYSA-N Cc1ccc(CN2CCN(c3ncnc4c3ncn4CC(=O)c3nccs3)CC2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JYIVUIGBZYHEFD-UHFFFAOYSA-N CC(C)N(C(=O)CN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1)C(C)C chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +NETNJLBSZDMCAB-UHFFFAOYSA-N N#CCN(CC#N)C(=O)CN1CCN(c2ncnc3c2ncn3CC(=O)c2nccs2)CC1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SQIZMKZINOMRNT-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCN(CC(=O)N(C4CCCCC4)C4CCCCC4)CC3)ncnc21)c1nccs1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UJAXQNKTBYANQI-UHFFFAOYSA-N O=C(Cn1cnc2c(N3CCN(CC(=O)N4CCCC4)CC3)ncnc21)c1nccs1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NVMTYMIVFZLWMJ-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCN(C(=O)CN2CCN(c3ncnc4c3ncn4CC(=O)c3nccs3)CC2)CC1 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +QNUZIXUNSUQQQP-UHFFFAOYSA-N CCOC(=O)CN1CCN(c2ncnc3c2ncn3CC(O)c2nccs2)CC1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +JLBORYQMJSORMI-QRVIBDJDSA-N CCOC(=O)CN1CCN(c2ncnc3c2ncn3C/C(=N/O)c2nccs2)CC1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +YNQXBSVVPITPJG-OYKKKHCWSA-N CCOC(=O)CN1CCN(c2ncnc3c2ncn3C/C(=N/OC)c2nccs2)CC1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +KPZOQXGMFKSKQF-MYYYXRDXSA-N CCO/N=C(/Cn1cnc2c(N3CCN(CC(=O)OCC)CC3)ncnc21)c1nccs1 chembl_34 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +GWWZJSMWFYJSIC-UHFFFAOYSA-N O=c1cc(N2CCN(CC3CCC(O)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +JOAWXHWPXIHFCZ-UHFFFAOYSA-N O=c1cc(N2CCN(CC3CCCCC3)CC2)sc2c(NO)cc(C(F)(F)F)cc12 chembl_34 7.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +ZMHSBPSHSQSTRA-UHFFFAOYSA-N Nc1cc(C(F)(F)F)cc2c(=O)cc(N3CCN(CC4CCCCC4)CC3)sc12 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +BPMJXOVHJRNVFN-UHFFFAOYSA-N NC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 chembl_34 6.0 acid-fast +QUUHRGQGCFDLDV-UHFFFAOYSA-N CC(=O)NC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 chembl_34 5.0 acid-fast +QDXJEURYBXDHIV-UHFFFAOYSA-N COP(=O)(NC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1)OC chembl_34 6.0 acid-fast +UVEUSLPYIRNJOU-UHFFFAOYSA-N O=C(NC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1)c1ccccc1 chembl_34 7.0 acid-fast +DJTYNEBPEYHTSD-UHFFFAOYSA-N O=c1cc(N2CCN(CC3CCC(NS(=O)(=O)c4ccccc4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +JZVCTKVMVNZBPP-UHFFFAOYSA-N O=c1cc(N2CCN(CC3CCC(NP(=O)(Oc4ccccc4)Oc4ccccc4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +UDXOIMLTFPZWBV-UHFFFAOYSA-N O=C(OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1)c1ccc2ccccc2c1 chembl_34 8.0 acid-fast +CBRMGEMQUQFGMI-UHFFFAOYSA-N O=C(OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1)c1ccc2c(c1)OCC2 chembl_34 7.0 acid-fast +ITCBYROAKAZAFF-UHFFFAOYSA-N C=CC(=O)OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 chembl_34 7.0 acid-fast +LQWXUGJIERXNQQ-UHFFFAOYSA-N O=C(OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1)C1CCC1 chembl_34 8.0 acid-fast +BKCZLAZDBZAHMK-UHFFFAOYSA-N Cc1ccc(C(=O)OC2CCC(CN3CCN(c4cc(=O)c5cc(C(F)(F)F)cc([N+](=O)[O-])c5s4)CC3)CC2)cc1 chembl_34 8.0 acid-fast +ZRILWUCXALKEHE-UHFFFAOYSA-N COc1ccc(C(=O)OC2CCC(CN3CCN(c4cc(=O)c5cc(C(F)(F)F)cc([N+](=O)[O-])c5s4)CC3)CC2)cc1 chembl_34 7.0 acid-fast +ONWDERLGYWGCDA-UHFFFAOYSA-N COc1ccccc1C(=O)OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 chembl_34 8.0 acid-fast +SECAJPBDKKLJHM-UHFFFAOYSA-N CC(=O)OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 chembl_34 7.0 acid-fast +MYVGADADBIVZAG-UHFFFAOYSA-N CS(=O)(=O)OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 chembl_34 9.0 acid-fast +BHRQSXMICKYBPZ-UHFFFAOYSA-N O=C(OC1CCC(CN2CCN(c3cc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1)c1ccccc1 chembl_34 7.0 acid-fast +COVQEEKGQFAYJM-UHFFFAOYSA-N O=c1cc(N2CCN(CC3CCC(OS(=O)(=O)c4ccccc4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 9.0 acid-fast +KZJWDPNRJALLNS-VJSFXXLFSA-N CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C chembl_34, spark 4.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +GOLUEEFXPGXZMY-QJIMIELXSA-N CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(F)c4oc-3c(F)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C chembl_34 4.0 4.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JILQNWPBZJIWEV-QJIMIELXSA-N CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(Cl)c4oc-3c(Cl)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C chembl_34 5.0 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WJEDAUIIYGXBCL-ASXNNTTCSA-N CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)cccc4oc-3c(Cl)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C chembl_34 5.0 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HYGICUARHBKXNX-QJIMIELXSA-N CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(Br)c4oc-3c(Br)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C chembl_34 5.0 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BWOUKMWEAGTQSW-OXTDVNHOSA-N CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(Br)c4oc-3c(Br)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2C[C@@H](O)C[C@H]2C(=O)N(C)CC(=O)N1C chembl_34 5.0 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +NHDSHYAVAVWCBM-QJIMIELXSA-N CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(CO)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(Br)c4oc-3c(Br)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C chembl_34 4.0 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WGGRVFDAZZYBKU-QJIMIELXSA-N CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(I)c4oc-3c(I)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C chembl_34 6.0 7.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +GEYGCBJFTTVFNE-ASXNNTTCSA-N CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)cccc4oc-3c(I)c(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C chembl_34 5.0 6.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VQRJJMVSGGOYHH-VKGBKNNASA-N CC(C)[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(I)c4oc-3cc(=O)c2N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N1C chembl_34 6.0 6.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +JAOHTJNEABDVGS-OYOLITHISA-N COc1c2oc3c(OC)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O chembl_34 6.0 5.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VFMJUDBBHVPHFO-RMKNXTFCSA-N CCOc1cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MNQDPNJBUMPNBH-RMKNXTFCSA-N CC(C)=CCc1c(OC(C)C)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RCVDHOSBQJWIOO-JXMROGBWSA-N CCC(C)Oc1cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VNANGTFBZSBEFK-DHZHZOJOSA-N CCC(CC)Oc1cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YSCZAIJAEWHALT-FMIVXFBMSA-N CCCC(CC)Oc1cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OEHBCMLPMKOZFX-QPJJXVBHSA-N CC(C)=CCc1c(OCCF)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XSTVUFJQHUQJFC-QPJJXVBHSA-N CC(C)=CCc1c(OCC(F)F)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PILHQCQIEUPFEP-QPJJXVBHSA-N CC(C)=CCc1c(OCC(F)(F)F)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XTWVBMRTPFPYIU-VMPITWQZSA-N CC(C)=CCc1c(OCCCF)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RFWXMWKDGILQHW-QPJJXVBHSA-N CC(C)=CCc1c(OCCC(F)(F)F)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QHFWSYUSOCUCQU-RMKNXTFCSA-N CC(C)=CCc1c(OCCCCF)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AJNGBJDFLLLSHR-VMPITWQZSA-N CC(C)=CCc1c(OCCCC(F)(F)F)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WCRYZPWLLQYPJT-RMKNXTFCSA-N CC(C)=CCc1c(OCC2CC2)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GRZUFZIIJQAJQU-JXMROGBWSA-N CC(C)=CCc1c(OC2CCC2)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LEXMNJKXGRIGPU-DHZHZOJOSA-N CC(C)=CCc1c(OC2CCCC2)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LTRXSGDNQKFRSN-FMIVXFBMSA-N CC(C)=CCc1c(OC2CCCCC2)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FQMXPRDNTGKHES-JLHYYAGUSA-N CC(C)=CCc1c(OC2CCCCCC2)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MONGYWPCOYRBCK-FMIVXFBMSA-N CC(C)=CCc1c(OCc2ccccc2)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SKIJWXJEVLTLIR-QPJJXVBHSA-N CC(C)=CCc1c(OC2CCOCC2)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DBHQSUOKSGGERQ-RMKNXTFCSA-N CCOc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JLFYJQVRNMWGOS-RMKNXTFCSA-N CC(C)=CCc1c(OC(C)C)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WMGLJZCFIQKJBT-JXMROGBWSA-N CCC(C)Oc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DDZSYXAGKFFLMN-DHZHZOJOSA-N CCC(CC)Oc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QZNSALASPFBWJM-FMIVXFBMSA-N CCCC(CC)Oc1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c(O)c1CC=C(C)C chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IJZYNKHSBVFEBI-QPJJXVBHSA-N CC(C)=CCc1c(OCCF)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LZKNVSUYRFOUPQ-QPJJXVBHSA-N CC(C)=CCc1c(OCC(F)F)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ITVKALLVRANVPJ-QPJJXVBHSA-N CC(C)=CCc1c(OCC(F)(F)F)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NJCWRRZZEBLDFX-VMPITWQZSA-N CC(C)=CCc1c(OCCCF)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YQAMHKSUHIAIMA-QPJJXVBHSA-N CC(C)=CCc1c(OCCC(F)(F)F)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 5.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JFTGQFNSTVFVEJ-RMKNXTFCSA-N CC(C)=CCc1c(OCCCCF)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HOCHJHCUJNPFSI-VMPITWQZSA-N CC(C)=CCc1c(OCCCC(F)(F)F)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GHYJRYAINBWCCK-RMKNXTFCSA-N CC(C)=CCc1c(OCC2CC2)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OXNCMUYFWUOXBK-JXMROGBWSA-N CC(C)=CCc1c(OC2CCC2)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AMGQTTXIYBPUFQ-DHZHZOJOSA-N CC(C)=CCc1c(OC2CCCC2)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YXQFUMIBJGGYQL-FMIVXFBMSA-N CC(C)=CCc1c(OC2CCCCC2)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 5.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QRJOTBQKALJERA-JLHYYAGUSA-N CC(C)=CCc1c(OC2CCCCCC2)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CXKVREFVNGACSG-FMIVXFBMSA-N CC(C)=CCc1c(OCc2ccccc2)cc(/C=C/c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1O chembl_34 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RTRAAXAASNLJIE-UHFFFAOYSA-N O=C(O)CN(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SQRGCEONWJCEMN-SNVBAGLBSA-N C[C@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SQRGCEONWJCEMN-JTQLQIEISA-N C[C@@H](C(=O)O)N(Cc1cccc(C(=O)O)n1)Cc1cccc(C(=O)O)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JCFNGTCACKRAJU-UHFFFAOYSA-N O=C(O)c1cccc(CN(CCP(=O)(O)O)Cc2cccc(C(=O)O)n2)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SYOCWEPDALCKLF-UHFFFAOYSA-N O=C(O)c1cccc(CNCc2cccc(C(=O)O)n2)n1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +UARPDVBZDHATEP-UHFFFAOYSA-M Cc1ccc2c(c1)c[n+](C)c1ccc(-c3nc4ccccc4s3)cc21.[Cl-] chembl_34 5.0 gram-positive +VXQSHDCQFKITMC-UHFFFAOYSA-M Cc1ccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c2c1.[Cl-] chembl_34 5.0 gram-positive +AGFCDBWDKLMUGW-UHFFFAOYSA-M Cc1cccc2c[n+](C)c3ccc(-c4nc5ccccc5s4)cc3c12.[Cl-] chembl_34 5.0 gram-positive +IGMSKCGUTLWYRF-UHFFFAOYSA-M Cc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(C)c5c4)cc3c2c1.[Cl-] chembl_34 5.0 gram-positive +CCQWLCWTYYNNHU-UHFFFAOYSA-M CCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.[Cl-] chembl_34 4.0 gram-positive +GMIUDKGSFYURSY-UHFFFAOYSA-M CCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.[Cl-] chembl_34 5.0 gram-positive +GWHMOJCOJDUUGX-UHFFFAOYSA-M Cc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(CC(C)C)c5c4)cc3c2c1.[Cl-] chembl_34 5.0 gram-positive +HBNWMHLTDOSKTL-UHFFFAOYSA-M Cc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc3c2c1.[Cl-] chembl_34 5.0 gram-positive +GDKZWKUCWNRNLC-UHFFFAOYSA-M CCCc1cccc(-n2ccc3ccc(-c4ccc5c(c4)c4cc(C)ccc4c[n+]5C)cc32)c1.[Cl-] chembl_34 5.0 gram-positive +ZKHSLIWHARBMQS-UHFFFAOYSA-M CCCCCn1ccc2ccc(-c3ccc4c(c3)c3cc(C)ccc3c[n+]4C)cc21.[Cl-] chembl_34 5.0 gram-positive +VSUCKSDPWOELSM-UHFFFAOYSA-M Cc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(-c6cccc(CCC(C)C)c6)c5c4)cc3c2c1.[Cl-] chembl_34 5.0 gram-positive +VHAIWZQTQGJEQB-UHFFFAOYSA-M Cc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(C(F)(F)F)cc6)c5c4)cc3c2c1.[Cl-] chembl_34 5.0 gram-positive +PJWFTYUTFKSPIO-UHFFFAOYSA-M Cc1ccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(OC(F)(F)F)cc6)c5c4)cc3c2c1.[Cl-] chembl_34 5.0 gram-positive +HFVPVFDZSVQMJR-UHFFFAOYSA-M Cc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(C)c5c4)cc3c12.[Cl-] chembl_34 5.0 gram-positive +JMOVWLLTENSXCX-UHFFFAOYSA-M CCn1ccc2ccc(-c3ccc4c(c3)c3c(C)cccc3c[n+]4C)cc21.[Cl-] chembl_34 5.0 gram-positive +SVMSRRWTLKYACA-UHFFFAOYSA-M CCCCn1ccc2ccc(-c3ccc4c(c3)c3c(C)cccc3c[n+]4C)cc21.[Cl-] chembl_34 5.0 gram-positive +UVFQOLCFEHYQSI-UHFFFAOYSA-M Cc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(CC(C)C)c5c4)cc3c12.[Cl-] chembl_34 5.0 gram-positive +FCZULGOHKWQTCE-UHFFFAOYSA-M Cc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccccc6)c5c4)cc3c12.[Cl-] chembl_34 5.0 gram-positive +UWSBRVUFQANRMM-UHFFFAOYSA-M CCCc1cccc(-n2ccc3ccc(-c4ccc5c(c4)c4c(C)cccc4c[n+]5C)cc32)c1.[Cl-] chembl_34 5.0 gram-positive +KPZVMQOIVHBRQE-UHFFFAOYSA-M CCCCCn1ccc2ccc(-c3ccc4c(c3)c3c(C)cccc3c[n+]4C)cc21.[Cl-] chembl_34 5.0 gram-positive +QGUDBGPSIFCSRV-UHFFFAOYSA-M Cc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(-c6cccc(CCC(C)C)c6)c5c4)cc3c12.[Cl-] chembl_34 5.0 gram-positive +WDWNXYSIYNGCJV-UHFFFAOYSA-M Cc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(C(F)(F)F)cc6)c5c4)cc3c12.[Cl-] chembl_34 5.0 gram-positive +GPVSMKIODFPJIM-UHFFFAOYSA-M Cc1cccc2c[n+](C)c3ccc(-c4ccc5ccn(Cc6ccc(OC(F)(F)F)cc6)c5c4)cc3c12.[Cl-] chembl_34 5.0 gram-positive +YAYXFRDFOHALQV-UHFFFAOYSA-M Cc1cccc2c1c[n+](C)c1ccc(-c3nc4ccccc4s3)cc21.[Cl-] chembl_34 4.0 gram-positive +VKERKMXYQYMQFR-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1noc2c1CCc1ccccc1-2 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CVHIUGYTKJSFOA-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1cnc(-c2ccccc2)o1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LBEUZTUGEQTNFR-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)o1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +FAKLWPOISJZFOA-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccsc2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ZEXGFRKOLRGFKE-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KNWKMUDEINFGGP-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1nc2ccc(Br)cc2s1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +HTHNHZKIZUABCE-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FAFISVGHFYQKJN-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2cccc(F)c2)s1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +XMNIZQUTBLLECV-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccc(F)cc2)s1 chembl_34 4.0 [] [] [] fungi +RUQSEKINDRQSPP-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccc(F)cc2F)s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CCNLTNNRPHKESJ-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2cccc(Cl)c2)s1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UMAPXAVHVAWMSB-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccc(Cl)cc2)s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JOYVHROEDOPVPR-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VQWSITFEGPSCDA-UHFFFAOYSA-N Cc1ccc(-c2ccc(C(=O)NC(Cn3ccnc3)C(=O)c3ccccc3)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ODCSRIZKJJMYRV-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccc(C(F)(F)F)cc2)s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YMWNQSIUWUNEDB-UHFFFAOYSA-N COc1ccc(-c2ccc(C(=O)NC(Cn3ccnc3)C(=O)c3ccccc3)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VOFZWFKVASLVBE-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1F)c1ccc(-c2ccc(Cl)cc2)s1 chembl_34 6.0 [] [] [] fungi +WVRDOEKNDRFGQZ-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1cccc(F)c1)c1ccc(-c2ccc(Cl)cc2)s1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UFRMKKFXUNEBAZ-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccc(F)cc1)c1ccc(-c2ccc(Cl)cc2)s1 chembl_34 5.0 [] [] [] fungi +FOVXPRURTGEYOE-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccc(F)cc1F)c1ccc(-c2ccc(Cl)cc2)s1 chembl_34 6.0 [] [] [] fungi +CFINTVZXYWPYJP-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(-c2ccc(Cl)cc2)s1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OBLCYSVZYPJBFA-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1cccc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)s1 chembl_34 6.0 [] [] [] fungi +GBTAGPKCIDIUQR-UHFFFAOYSA-N COc1ccc(C(=O)C(Cn2ccnc2)NC(=O)c2ccc(-c3ccc(Cl)cc3)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LAZFHYZBADDQKO-UHFFFAOYSA-N Cc1ccc(C(=O)C(Cn2ccnc2)NC(=O)c2ccc(-c3ccc(Cl)cc3)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UQRQZXJPNMWTAD-MMQQOEEPSA-N CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +MMWZQBJJNUIUDT-IDWQTZIXSA-N CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +WNUHVIMHTAMWKG-OBZSTDGOSA-N CC[C@@](C)(NC(=O)CNC(=O)[C@@](C)(CC)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 chembl_34 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +SETVRSKZJJWOPA-FLDGXQSCSA-N CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O chembl_34 6.0 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +VGYPZLGWVQQOST-JUERRSSISA-N C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1 chembl_34 5.0 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +MANQYFFRCUDVEW-RIVHCSBJSA-N CC(/C=C/[C@@]1(C)[C@H](C)CC[C@@H](O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O chembl_34 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +XFTFIFNAWKMLKL-BYJVVKNHSA-N C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C chembl_34 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +SYLJCEURNFKDEH-IDWQTZIXSA-N CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +OEROQWZFGPCEJJ-IPUWGWIGSA-N CC[C@@](C)(NC(=O)CNC(=O)[C@@](C)(CC)NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +FFSJGMIOUHJKRU-UHFFFAOYSA-N CCCNC(=O)c1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OCC)cc1 chembl_34 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +JAQNKUWBRXQYHX-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N(C)CC)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +CJJSTFNOBWIFAX-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N(CC)CC)cc1 chembl_34 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +LJZMHRQBTYZYPT-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 7.0 [] [] [] acid-fast +XPMYBOYISKRXHU-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)NC2CCCCC2)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +XMMNUQIOXFIBDH-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)NC2CCC(C)(C)CC2)cc1 chembl_34 7.0 [] [] [] acid-fast +YLUZRMLASQGXDD-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)Nc2ccccc2)cc1 chembl_34 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +IMQKFVDLKKETJC-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AUZCZXSRRVZCOO-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ICLKMDMMLVIZJL-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +JKHKRGXZRFHEJU-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +PGZLKSMSAMEZBZ-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCC(C)CC2)cc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +BHONADPYKSYOAZ-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCC(OC)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +VXRRGORIPYHJCA-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCC(F)(F)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HVVMQDQHEMXBAK-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCOCC2)cc1 chembl_34 6.0 [] [] [] acid-fast +IXSPEWPBQDWAME-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCSCC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NXNKZHKTAUALKO-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cccc(C(=O)N2CCCCC2)c1 chembl_34 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CQBQBNVSJSDWCZ-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)cc1F chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +MGABLHDJPZRGFK-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DMDRIBHGPVRRBD-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)cc1Br chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BUZHGTABCCANKH-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)cc1[N+](=O)[O-] chembl_34 6.0 acid-fast +DIXBVWFXFTXGFH-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)c(C)c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ZFUDGRWOWNTCSE-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc2cc(C(=O)N3CCCCC3)ccc2c1 chembl_34 6.0 [] [] [] acid-fast +YGYGKQXOYAOWQC-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UGCZTGGPAWCKBQ-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)s1 chembl_34 7.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +IPERIVLXDUIAKK-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1coc(C(=O)N2CCCCC2)c1 chembl_34 6.5 [] [] [] acid-fast +FZJCOHOGODZZCW-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cc(C(=O)N2CCCCC2)c[nH]1 chembl_34 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +BLVFDYYCDQRPTN-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +RHTAMIMOAPOPBR-UHFFFAOYSA-N CCNC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)cc1 chembl_34 6.0 [] [] [] acid-fast +KXAWAFPPUPFWKD-UHFFFAOYSA-N NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +CWJNHLWDBLOMSP-UHFFFAOYSA-N Cc1cnc(NC(=O)c2ccsc2NC(=O)c2ccc(C(=O)N3CCCCC3)cc2)s1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +YTXSNJWOWQYLBO-UHFFFAOYSA-N Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccc(C(=O)N3CCCCC3)cc2)n1 chembl_34 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +YPZVBZNTTHCMMT-UHFFFAOYSA-N Cc1cccc(NC(=O)c2ccsc2NC(=O)c2ccc(C(=O)N3CCCCC3)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ISNBJLXHBBZKSL-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PNOOOMHQKQUFNR-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HBXACXQRFJZTFF-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C(=O)N2CCCCC2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +VGRFUSMCQSGTBM-UHFFFAOYSA-N O=C(Nc1sccc1C(=O)Nc1nccc(C(F)(F)F)n1)c1ccc(C(=O)N2CCCCC2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OIUDMNFGFVFQJN-CPCREDONSA-N CCCCc1ccc(-c2nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c[nH]2)cc1 chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +GOXOOBBRVFPMCZ-IMKBVMFZSA-N Cc1ccc(-c2nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +TYBFBOWXTLXLJV-KVBYWJEESA-N CCc1ccc(-c2nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZYIURHSPJZUGAJ-MXVPUGLGSA-N CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccccc1 chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +QWOXPHBKBJILMI-QXUSSCGESA-N CCCCc1ccc(-c2nc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1 chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +XLEQRHGHZJMEOK-FZVLWAIESA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1.Cl.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ALWVUICTGFODBB-XFAYLLQBSA-N CCc1ccc(-c2nc(C[C@H](N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c[nH]2)cc1.Cl.Cl chembl_34 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +UPSJLLXRAFMLCN-UFHBTBMBSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1.Cl.Cl chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +JJMQYSJYNOXFER-QDTMMTIMSA-N CCCCc1ccc(-c2nc(C[C@H](N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c[nH]2)cc1.Cl.Cl chembl_34 5.0 6.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +YHNRUQKYKXQFEI-GEWPENGBSA-N Cl.Cl.N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +HUIWIJOCIRNZDQ-UFHBTBMBSA-N Cl.Cl.N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccccc2)n1)C(=O)NCc1ccccc1 chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WMGVBMRJXCRSDJ-RRYMLXDESA-N Cc1ccc(-c2nc(C[C@H](N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1.Cl.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +YHWQZQUFOVTXMN-HRQWSERRSA-N CCc1ccc(-c2nc(C[C@H](N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1.Cl.Cl chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +YAAJIPTVWGYDMM-VRRXORBMSA-N Cl.Cl.N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)C(=O)NCc1ccccc1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +XHTVUGSOUOQCQH-NRGJBPIKSA-N CCCCc1ccc(-c2nc(C[C@H](N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)c[nH]2)cc1.Cl.Cl chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZAIOCFXKABRTJX-ZEKLEWEZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccccc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MLQTWFMFJCLPQF-BXNBHHSXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccccc2C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MZOMQFPDPAUYGQ-BXNBHHSXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2cccc(C)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YKMMHGUOFWBDJW-BXNBHHSXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(C)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +ILPZTLBPOXNBTH-WVGZGFFJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccccc2F)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JNKOLPGGQJJMRN-WVGZGFFJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2cccc(F)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +JMMLEMVLYDMKJW-WVGZGFFJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(F)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FDZNZWVJLVNIID-WVGZGFFJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccccc2Cl)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +STVINSTWFQCKRP-WVGZGFFJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2cccc(Cl)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +LZPLHNJUBDKSAB-WVGZGFFJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(Cl)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +MICAUXQKKJGXCZ-NTTQIIBJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccccc2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LRCMELRDCHAUGV-NTTQIIBJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2cccc(O)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +AKYZHKWVMLRGBZ-NTTQIIBJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(O)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GQVHDDWMUNLEIP-NTTQIIBJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccccc2[N+](=O)[O-])[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +DZOUOKWOHVAUOB-NTTQIIBJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2cccc([N+](=O)[O-])c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +MKYWIDIAQSTMBL-NTTQIIBJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc([N+](=O)[O-])cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +VPRFUBORXOPCCW-GLZDNODBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2cccc(C#N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +RQPATTYMOJISOV-GLZDNODBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(C#N)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 gram-positive +DKLCPRBEBXGVTC-HJRLVKGMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2cccc(C(F)(F)F)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ISPPDOMMXPFPPA-HJRLVKGMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(C(F)(F)F)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +WWPMOKFYRROKEM-KWWFIEROSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(N(C)C)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +UXIKFYFTKSNKPR-SPBNFOPZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(N(CC)CC)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +CXMOHJVGOCSXIW-SPBNFOPZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(N3CCCC3)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HSLDIPAKZUYJLM-SPBNFOPZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(N3CCOCC3)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RQRYQXBEEBNPOZ-SXNYPBNESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(C)n2/N=C/c2ccc(-c3ccccn3)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CKVQQHWOGLJIHX-UHFFFAOYSA-N C=CCc1cc(CN2CCC(N)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1 chembl_34 3.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +RAJYRZYLVIGXID-UHFFFAOYSA-N CC(C)(C)c1ccc(CCc2ccc(C(C)(C)C)c(O)c2)cc1O chembl_34 5.5 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BKRRWLAIGUKKJX-UHFFFAOYSA-N Cc1cn(C2CCN(Cc3cccc(Oc4ccccc4)n3)CC2)c(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JHEBHJSXHAZUIL-UHFFFAOYSA-N COc1ccc(Oc2cccc(CN3CCC(n4cc(C)c(=O)[nH]c4=O)CC3)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SVKIRSINLVWIOO-UHFFFAOYSA-N Cc1ccc(Oc2cccc(CN3CCC(n4cc(C)c(=O)[nH]c4=O)CC3)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CAJAIKQLVPYCOI-UHFFFAOYSA-N Cc1cn(C2CCN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PGRSUPJKEDVVNG-UHFFFAOYSA-N Cc1cn(C2CCN(Cc3ccnc(Oc4cccc(Cl)c4)c3)CC2)c(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PSSGFWIIEZXSSX-IEAFHPEVSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN(O)C(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CWPJDJNWWFRWOO-XVEIJSAGSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN(O)C(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VOHBPDZDVZOVMV-UHFFFAOYSA-N O=C(C1=CN(CCc2ccccc2)C(NCCc2ccccc2)CC1)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CYIGOEDJHMTHPD-OVJOPWICSA-N CC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@](C)(CC)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)N[C@H](CO)Cc1ccccc1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HPSKOYMKFAIFRZ-MELWPBACSA-N CC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)N[C@H](CO)Cc1ccccc1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BTKRYFYNWYZUAN-UHFFFAOYSA-N CC(=O)NCC1OC(=O)N2Cc3cc(-c4ccc(C#N)nc4)c(F)cc3OC12 chembl_34 5.5 acid-fast +BTKRYFYNWYZUAN-ROUUACIJSA-N CC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(C#N)nc4)c(F)cc3O[C@@H]12 chembl_34 6.0 6.0 gram-positive +GQSXBNOOWAQVRR-HOTGVXAUSA-N N#Cc1ccc(-c2cc3c(cc2F)O[C@H]2[C@H](CN)OC(=O)N2C3)cn1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FBJNGFGWSTZZSF-RDJZCZTQSA-N Cn1nnc(-c2ccc(-c3cc4c(cc3F)O[C@H]3[C@H](CN)OC(=O)N3C4)cn2)n1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] acid-fast +GMNSLDDBHWUAJC-HKUYNNGSSA-N CC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(-c5nnn(C)n5)nc4)c(F)cc3O[C@@H]12 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YKZRYGOTXNGXQL-HOTGVXAUSA-N CC(=O)NC[C@@H]1OC(=O)N2Cc3cc(N4CCOCC4)c(F)cc3O[C@@H]12 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +HFZHNBUISVTCKH-HOTGVXAUSA-N N#Cc1ccc(-c2ccc3c(c2)CN2C(=O)O[C@@H](CN)[C@@H]2O3)cn1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +XXRODKKSJPZCEM-ROUUACIJSA-N CC(=O)NC[C@@H]1OC(=O)N2Cc3cc(-c4ccc(C#N)nc4)ccc3O[C@@H]12 chembl_34 6.0 5.0 gram-positive +KKQSKAQUUCPWAX-QNYVXVSMSA-N CC1OC(=O)/C=C/[C@@H](O)CC[C@H](C)OC(=O)CCC1=O chembl_34 4.0 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +UXOMTBTZXNATRM-HWQAPSGLSA-N C[C@@H]1OC(=O)/C=C/[C@@H](O)CC[C@H](C)OC(=O)CC[C@@H]1O chembl_34 4.0 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +ODCZJZWSXPVLAW-KXCGKLMDSA-N CC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@H]1OC(=O)[C@@H]1CO chembl_34 4.0 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +PYHVTGKOJUWDIY-UHFFFAOYSA-N CCNc1c2ccccc2[n+](C)c2ccccc12.[Cl-] chembl_34 4.0 gram-positive +RIPDVDLZFKCDSQ-UHFFFAOYSA-N CCCCCNc1c2ccccc2[n+](C)c2ccccc12.[Cl-] chembl_34 4.0 gram-positive +UWRCDUBYLHWNND-UHFFFAOYSA-N CCCCCCNc1c2ccccc2[n+](C)c2ccccc12.[Cl-] chembl_34 4.0 gram-positive +ALKYRGXPZFJUGA-UHFFFAOYSA-N CCCCCCCNc1c2ccccc2[n+](C)c2ccccc12.[Cl-] chembl_34 4.0 gram-positive +ROAUIJLCYJGSAJ-UHFFFAOYSA-N CCCCCCCCNc1c2ccccc2[n+](C)c2ccccc12.[Cl-] chembl_34 5.0 gram-positive +WZWQIZJHEWENMT-UHFFFAOYSA-N C[n+]1c2ccccc2c(NC2CCCCC2)c2ccccc21.[Cl-] chembl_34 4.0 gram-positive +SPZHPRCTNWGBPY-UHFFFAOYSA-M C[n+]1c2ccccc2c(-n2cccc2)c2ccccc21.[Cl-] chembl_34 4.0 gram-positive +XQWANNOHDHRZQA-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccccn2)c2ccccc21.[Cl-] chembl_34 4.0 gram-positive +YBERVPJWSSBGEB-UHFFFAOYSA-N C[n+]1c2ccccc2c(Nc2ccncn2)c2ccccc21.[Cl-] chembl_34 4.0 gram-positive +MWZUQHAUNYTUOJ-UHFFFAOYSA-M C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.[I-] chembl_34 5.0 gram-positive +CQLYEEPMBYNWAU-UHFFFAOYSA-M Cc1ccccc1-c1c2ccccc2[n+](C)c2ccccc12.[I-] chembl_34 4.0 gram-positive +UUOMCIAITSJGMH-UHFFFAOYSA-M Cc1cccc(-c2c3ccccc3[n+](C)c3ccccc23)c1.[I-] chembl_34 5.0 gram-positive +INBLKBANBSJWLP-UHFFFAOYSA-M COc1cccc(-c2c3ccccc3[n+](C)c3ccccc23)c1.[I-] chembl_34 5.0 gram-positive +WWQDALMTVKXLPR-UHFFFAOYSA-M C[n+]1c2ccccc2c(-c2cccc(F)c2)c2ccccc21.[I-] chembl_34 5.0 gram-positive +QJPNMIJQXJHODY-UHFFFAOYSA-M C[n+]1c2ccccc2c(-c2cccc([N+](=O)[O-])c2)c2ccccc21.[I-] chembl_34 4.0 gram-positive +XCJORXYKEUNKNZ-UHFFFAOYSA-M Cc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +SNQNCNVQFYBURO-UHFFFAOYSA-M CCc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +IVWZHKGFNFNXBB-UHFFFAOYSA-M CCCc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 6.0 gram-positive +IAPBMYYICMLAJF-UHFFFAOYSA-M CCCCc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 6.0 4.0 gram-positive +VSFWIWHNBUCDEE-UHFFFAOYSA-M COc1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +BTPAYRQLQBFLQB-UHFFFAOYSA-M C[n+]1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc21.[I-] chembl_34 6.0 4.0 gram-positive +NVBXJRFBLWKNBB-UHFFFAOYSA-M C[n+]1c2ccccc2c(-c2ccc(C(F)(F)F)cc2)c2ccccc21.[I-] chembl_34 5.0 gram-positive +FHALHYXBZVDGBE-UHFFFAOYSA-M C[n+]1c2ccccc2c(-c2ccc(OC(F)(F)F)cc2)c2ccccc21.[I-] chembl_34 5.0 gram-positive +AACMWJQXFPYRLY-GEEYTBSJSA-M C[n+]1c2ccccc2c(/C=C/c2ccccc2)c2ccccc21.[I-] chembl_34 6.0 gram-positive +JNHXRNHEIOATMQ-GEEYTBSJSA-M COc1ccccc1/C=C/c1c2ccccc2[n+](C)c2ccccc12.[I-] chembl_34 6.0 gram-positive +JFPUOMSOJWMWMR-GEEYTBSJSA-M Cc1ccc(/C=C/c2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 6.0 4.0 gram-positive +UIFWVTBVEGYKBO-CMBBICFISA-M CCc1ccc(/C=C/c2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 6.0 4.0 gram-positive +XNGVDAIZHKOYQV-LTRPLHCISA-M CCCCc1ccc(/C=C/c2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 6.0 gram-positive +OJSXBXUMKHYLDF-FLNCGGNMSA-M C[n+]1c2ccccc2c(/C=C/c2ccc(C(C)(C)C)cc2)c2ccccc21.[I-] chembl_34 6.0 gram-positive +PWCOAJHRVLCVRD-KLSJZZFUSA-M CCOc1ccc(/C=C/c2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 6.0 gram-positive +CWXTZGCOFQBMNW-UNGNXWFZSA-M COc1ccc(/C=C/c2c3ccccc3[n+](C)c3ccccc23)cc1OC.[I-] chembl_34 5.0 gram-positive +JBKLHPJBVCMGLJ-SJEOTZHBSA-M C[n+]1c2ccccc2c(/C=C/c2ccc(-c3ccccc3)cc2)c2ccccc21.[I-] chembl_34 6.0 4.0 gram-positive +YWTQCCQLULPPOW-JRUHLWALSA-M C[n+]1c2ccccc2c(/C=C/c2ccc(F)cc2)c2ccccc21.[I-] chembl_34 6.0 gram-positive +QLARWNGTPUIHNP-JRUHLWALSA-M C[n+]1c2ccccc2c(/C=C/c2ccc(Cl)cc2)c2ccccc21.[I-] chembl_34 6.0 gram-positive +UTIWQKUQFZJZLO-JRUHLWALSA-M C[n+]1c2ccccc2c(/C=C/c2ccc(Br)cc2)c2ccccc21.[I-] chembl_34 6.0 4.0 gram-positive +LZICKWJNGOFBHW-BNSHTTSQSA-M C[n+]1c2ccccc2c(/C=C/c2ccc(Cl)cc2Cl)c2ccccc21.[I-] chembl_34 6.0 4.0 gram-positive +GXLOHJSPCXERNM-UHFFFAOYSA-M C[n+]1c2ccccc2c(C#Cc2ccccc2)c2ccccc21.[I-] chembl_34 5.0 gram-positive +CQHZWPWBAOKABQ-UHFFFAOYSA-M Cc1ccccc1C#Cc1c2ccccc2[n+](C)c2ccccc12.[I-] chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LTHPDPIWEZNCBV-UHFFFAOYSA-M COc1ccccc1C#Cc1c2ccccc2[n+](C)c2ccccc12.[I-] chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QHDYAWFUKHWZDS-UHFFFAOYSA-M Cc1cccc(C#Cc2c3ccccc3[n+](C)c3ccccc23)c1.[I-] chembl_34 5.0 gram-positive +YYAAJCFQXPQHBA-UHFFFAOYSA-M CCc1ccc(C#Cc2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +IAVXTRRXBKVIMH-UHFFFAOYSA-M CCCCc1ccc(C#Cc2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +JCKDFPHRUYZEOO-UHFFFAOYSA-M COc1ccc(C#Cc2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +IWKFFHXECGVKOZ-UHFFFAOYSA-M CCOc1ccc(C#Cc2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +CUEWLMBKINHNSA-UHFFFAOYSA-M CCCOc1ccc(C#Cc2c3ccccc3[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +HOYACBJJPVRVCN-UHFFFAOYSA-M C[n+]1c2ccccc2c(C#Cc2ccc(-c3ccccc3)cc2)c2ccccc21.[I-] chembl_34 5.0 gram-positive +CCFLSGYKNFDGBV-UHFFFAOYSA-N CCc1ccccc1Nc1c2ccccc2[n+](C)c2ccccc12.[Cl-] chembl_34 4.0 gram-positive +ANOJOCOZCVPIOV-UHFFFAOYSA-M C[n+]1c2ccccc2c(-c2ccc(C=O)cc2)c2ccccc21.[I-] chembl_34 4.0 gram-positive +ROGXIECFRRAZDH-UHFFFAOYSA-N CCCNc1c2ccccc2[n+](C)c2ccccc12.[Cl-] chembl_34 4.0 gram-positive +BBHCEEUUNKJMTN-UHFFFAOYSA-N C[n+]1c2ccccc2c(NC2CC2)c2ccccc21.[Cl-] chembl_34 4.0 gram-positive +RPDHCRHWOAJPEL-XDEUHXOESA-N CCC(C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ONZAJFMRYMWYTM-UHFFFAOYSA-N CCCCCCCCCCCCCNCC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCN)CC(=O)N(CC(N)=O)C1CCCCC1)C1CCCCC1 chembl_34 5.0 4.5 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +VNFIBYACUUVUOB-UHFFFAOYSA-N CCCCCCCCCCCCCNCC(=O)N(C)CC(=O)N(CCCCN)CC(=O)N(CCN)CC(=O)N(CC(N)=O)C1CCCCC1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +AYKOVCJORNZLBN-UHFFFAOYSA-N CCCCCCCCCCCCCNCC(=O)N(CC(=O)N(C)CC(=O)N(CCN)CC(=O)N(CC(N)=O)C1CCCCC1)C1CCCCC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YLOPRIBYGHEZLY-UHFFFAOYSA-N CCCCCCCCCCCCCNCC(=O)N(CC(=O)N(CCCCN)CC(=O)N(C)CC(=O)N(CC(N)=O)C1CCCCC1)C1CCCCC1 chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +HLAFLZGKHXKLGZ-UHFFFAOYSA-N CCCCCCCCCCCCCNCC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCN)CC(=O)N(C)CC(N)=O)C1CCCCC1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +DDHNQWBEECYOFY-UHFFFAOYSA-N N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2Cl)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +OUNDHTRNJGBHGZ-UHFFFAOYSA-N N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2Cl)cn1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +RBUPEHLMJKAGBM-UHFFFAOYSA-N CCc1ccccc1SCC(=O)N(Cc1ccc(C#N)cc1)Cc1nnc(N)o1 chembl_34 4.5 gram-negative +LVHNHQHQDUAKDT-GFCCVEGCSA-N CCc1c(F)cc(F)cc1O[C@H](C)C(=O)N(Cc1nnc(N)o1)Cc1ccc(C#N)cc1F chembl_34 5.5 gram-negative +VTCWFVVLXQHAFX-UHFFFAOYSA-N CCc1ccc(F)cc1OCC(=O)N(Cc1nnc(N)o1)Cc1ccc(C#N)cc1F chembl_34 4.5 gram-negative +NHEZKLKYAFYMHA-UHFFFAOYSA-N CCc1c(F)cc(F)cc1OCC(=O)N(Cc1nnc(N)o1)Cc1ccc(C#N)cc1F chembl_34 5.0 gram-negative +VVQWRROYFHHMCA-UHFFFAOYSA-N N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2Cl)c(F)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +GGOGUMOHDBBFSP-UHFFFAOYSA-N N#Cc1cc(F)c(CN(Cc2nnc(N)o2)C(=O)CSc2cccc(F)c2Cl)c(F)c1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +PPDKWWYLYOBWGN-NYXXILROSA-N [2H]C([2H])(Oc1cc(F)cc(F)c1C([2H])([2H])C([2H])([2H])[2H])C(=O)N(Cc1nnc(N)o1)Cc1ccc(S(N)(=O)=O)cc1F chembl_34 4.0 [] [] [] gram-negative +MBKAUYIAOGSSBS-UHFFFAOYSA-N Nc1nnc(CN(Cc2ccc(S(N)(=O)=O)cc2F)C(=O)CSc2cc(F)cc(F)c2Cl)o1 chembl_34 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +KJJCSBFZNPSGQI-CLJDTOMRSA-N [2H]C([2H])(Oc1cc(F)cc(F)c1C([2H])([2H])C([2H])([2H])[2H])C(=O)N(Cc1ccc(C#N)nc1)Cc1nnc(N)o1 chembl_34 4.5 gram-negative +DETHRKNOQDTJJW-UHFFFAOYSA-N CCc1c(F)cc(F)cc1OCC(=O)N(Cc1ccc(C#N)cc1)Cc1nnc(N)o1 chembl_34 5.5 gram-negative +KWMJZZWSBITPAX-UHFFFAOYSA-N N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2cc(F)cc(F)c2Cl)c(F)c1 chembl_34 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +NHEZKLKYAFYMHA-CLJDTOMRSA-N [2H]C([2H])(Oc1cc(F)cc(F)c1C([2H])([2H])C([2H])([2H])[2H])C(=O)N(Cc1nnc(N)o1)Cc1ccc(C#N)cc1F chembl_34 5.5 gram-negative +CKEBEHSHCHHUBX-UHFFFAOYSA-N Nc1nnc(CN(Cc2ccc(S(N)(=O)=O)cc2F)C(=O)COc2cc(F)cc(F)c2C2CC2)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PPDKWWYLYOBWGN-UHFFFAOYSA-N CCc1c(F)cc(F)cc1OCC(=O)N(Cc1nnc(N)o1)Cc1ccc(S(N)(=O)=O)cc1F chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CBDAVEGQLWXMIV-UHFFFAOYSA-N CCc1ccccc1OCC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1nnc(N)o1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KVEYXHFADMGNNI-UHFFFAOYSA-N N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)COc2cc(F)cc(F)c2C2CC2)cn1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +JVJNLZGFWFKTRT-UHFFFAOYSA-N N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)COc2cc(F)cc(F)c2Cl)cn1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +OWUGLCKBNARAPP-VPCYUHQDSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1 chembl_34 7.0 4.0 [] [] [] gram-positive +LYHIOGOWOBGMBW-UNDGMBGUSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NAIYBWHMNBAOOG-CRBHIJCRSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BIXHRRHYTOOQAX-XYFPIFFSSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +FBPOTAKJJMHABF-XYFPIFFSSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +CZTMTIJJNWLREO-CZXDPOHTSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LCOLURQRVPFTDK-OGPSZWGSSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OKENRSAOABWGQG-WZKVZRAUSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JRAGTUWUNIDVFX-YHFVQHCISA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +OYMANMFQDCXOBU-PXNQZCDOSA-N COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ACCKRUPDYNOTMI-AGQDLKTBSA-N COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OQPDSGXURMXTQK-MAHXIPJASA-N COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LQLWJUMWEYKNBM-PMHROOCVSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1 chembl_34 7.0 4.0 [] [] [] gram-positive +UHAMREUUTPXOJY-WIRXAFICSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2c1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +HGMMQCMKBSYTFD-WRPOGVCQSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DSAGBJCBALJSSU-WRPOGVCQSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCO5)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +LHPGCGRDVFMGGQ-QRUVEDRTSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UYUKGVMPADBCHE-CVRXJBIPSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +GJIJCAIHXYJAQJ-DPSWKAHMSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +REEOSLJMDKKLQA-UXSWERMXSA-N COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +IYDSEXALBFJDID-WIRVKHDMSA-N COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JHJANKDCEYKCQY-RGUAHJAXSA-N COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VBBHJKPBFFTRMO-RSDPBLMXSA-N COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +YERDVHADHPXHFF-KFSOKAEPSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2n1 chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +WQQLMAXPGNMODY-IGMHASDESA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 chembl_34 7.0 4.0 [] [] ['Alkaloids'] gram-positive +PVXIXLXRCQEKAV-YFBXQHAESA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QUTCIOKBWBLIHI-SRMJIJMDSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1 chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +RPNBYMKFWLYLKN-SRMJIJMDSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1 chembl_34 7.0 4.5 [] [] ['Alkaloids'] gram-positive +WAEUAYAUPYCHGQ-SRMJIJMDSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cnc5c(n4)OCCO5)CO3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PNXMNHGKWCLCMU-SRMJIJMDSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCS5)CO3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MMZGPXHCPQQKFD-SRMJIJMDSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCO5)CO3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VSRUEFVCYYXLCL-LBDOCTSOSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCC(=O)N5)CO3)c2n1 chembl_34 7.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ASSSIFUQVIZHMH-LBDOCTSOSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)SCC(=O)N5)CO3)c2n1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WPELWRSZEWXHNV-GRWTVWFQSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +XMEXMBWRTDMDET-ARLJFZIGSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NHGOYZZJDWYVQI-FFXBNGEDSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IBUUDJJQWLQLAV-PRYQSJQGSA-N COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +MTZDGHNXQDFUTD-PSMUNZOPSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +USSDECOBBGWOKB-UHFFFAOYSA-N CC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +WJYYODOHNZNLFV-UHFFFAOYSA-N CCCC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 5.0 acid-fast +HRKHUMKGGMLYMU-UHFFFAOYSA-N CCCC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +KEFVXTQSQVGPKW-UHFFFAOYSA-N Cc1c(C(=O)CC(C)C)[n+]([O-])c2ccccc2[n+]1[O-] chembl_34 4.0 acid-fast +JCJUOEQQIVIVKJ-UHFFFAOYSA-N CC(=O)c1c(C)[n+]([O-])c2cc(N3CCNCC3)c(F)cc2[n+]1[O-] chembl_34 5.0 acid-fast +MUMNQMBUOLYSBJ-UHFFFAOYSA-N CC(=O)c1c(C)[n+]([O-])c2cc(-n3ccnc3)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +HUMQPTPLODQNOC-UHFFFAOYSA-N CC(=O)c1c(C)[n+]([O-])c2cc(N3CCNC(C)C3)c(F)cc2[n+]1[O-] chembl_34 5.0 acid-fast +GOPGCYQVOPQBHW-UHFFFAOYSA-N CC(=O)c1c(C)[n+]([O-])c2cc(N3CCNCC3)ccc2[n+]1[O-] chembl_34 4.0 acid-fast +OSVSECFYYCQWPD-UHFFFAOYSA-N CC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(-n3ccnc3)c(F)cc2[n+]1[O-] chembl_34 7.0 acid-fast +CSFYPPLWCFLOEH-UHFFFAOYSA-N CCCC(=O)c1c(C)[n+]([O-])c2cc(N3CCNCC3)c(F)cc2[n+]1[O-] chembl_34 5.0 acid-fast +ACECHDZOCDROJO-UHFFFAOYSA-N Cc1c(C(=O)CC(C)C)[n+]([O-])c2cc(F)c(N3CCNCC3)cc2[n+]1[O-] chembl_34 4.0 acid-fast +DFZJKQVNUNPEIT-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +DCFSXBWJNJWBIC-UHFFFAOYSA-N Cc1c(C(=O)OC(C)C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 5.0 acid-fast +BFOBPUXZPPPYES-UHFFFAOYSA-N Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +APCMDECBQWQQND-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCNCC3)c(F)cc2[n+]1[O-] chembl_34 5.0 acid-fast +LYMIOWHZMJTCPQ-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(-n3ccnc3)c(F)cc2[n+]1[O-] chembl_34 7.0 acid-fast +KMHQCEIWVPTFOH-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCOCC3)c(F)cc2[n+]1[O-] chembl_34 4.0 acid-fast +OEJSVJMVORGISR-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCCC3)c(F)cc2[n+]1[O-] chembl_34 4.0 acid-fast +YPGKKSQXXPDBBH-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCCCC3)c(F)cc2[n+]1[O-] chembl_34 4.0 acid-fast +XMFCUGFFOXPFAM-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(-n3cncn3)c(F)cc2[n+]1[O-] chembl_34 7.0 acid-fast +BKQOAUXROTWKNO-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCNC(C)C3)c(F)cc2[n+]1[O-] chembl_34 5.0 acid-fast +HSLIJTKEXHMQTA-UHFFFAOYSA-N CCOC(=O)c1c(C)[n+]([O-])c2cc(N3CCN(C)CC3)c(F)cc2[n+]1[O-] chembl_34 5.0 acid-fast +MRDFTWBZXWWXNN-UHFFFAOYSA-N CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(N3CCNCC3)c(F)cc2[n+]1[O-] chembl_34 6.0 acid-fast +LDBDVRHFLNOXNB-UHFFFAOYSA-N CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(-n3ccnc3)c(F)cc2[n+]1[O-] chembl_34 7.0 acid-fast +KADGNYHFCUNUPB-UHFFFAOYSA-N CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2cc(-n3cncn3)c(F)cc2[n+]1[O-] chembl_34 7.0 acid-fast +PNCNXYDTOIWEDH-UHFFFAOYSA-N Cc1c(C(=O)OC(C)C)[n+]([O-])c2cc(-n3ccnc3)c(-n3ccnc3)cc2[n+]1[O-] chembl_34 5.0 acid-fast +TWMMLCXUIBWKMX-UHFFFAOYSA-N Cc1c(C(=O)OC(C)C)[n+]([O-])c2cc(F)c(-n3ccnc3)cc2[n+]1[O-] chembl_34 6.0 acid-fast +RQRZHDYOKBOTNL-UHFFFAOYSA-N Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2cc(F)c(-n3ccnc3)cc2[n+]1[O-] chembl_34 7.0 acid-fast +GVTKSVVQJIVBIF-UHFFFAOYSA-N Cc1c(C(=O)OCc2ccccc2)[n+]([O-])c2cc(F)c(-n3cncn3)cc2[n+]1[O-] chembl_34 7.0 acid-fast +UNKSYZNQRBVIFM-AGEPBGDISA-N CCC(C)CCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +MIUUXMLKAKRFMK-PCBFYWCHSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(=O)CCCCCC(C)C)[C@@H](C)OC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +MRKRUMZAWATXRE-VNUDXKQLSA-N C[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1c(-n2c3ccccc3c3cc5c(cc32)CC[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]52C)cccc14 chembl_34 6.0 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AFGXGLIULLBHQO-LPHIXDDYSA-N C[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c5ccccc5n(-c5c6c(cc7c5[nH]c5ccccc57)[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC6)c4cc3CC[C@@H]12 chembl_34 5.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CPQSJHUUXUXWOT-IPPPMHIGSA-N C[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CC[C@H]5[C@](C)(C(=O)O)[C@@H](O)CC[C@]75C)c4cc3CC[C@@H]12 chembl_34 6.0 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NVGWZAXRZYXZCT-IPPPMHIGSA-N C[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccc(-n2c3ccccc3c3cc5c(cc32)CC[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]52C)cc14 chembl_34 6.0 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JUHALZHBXHSBMH-LPHIXDDYSA-N C[C@@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccc(S(=O)(=O)c2c3c(cc5c2[nH]c2ccccc25)[C@@]2(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]2CC3)cc14 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MUUDYSFWQUSAOO-UHFFFAOYSA-N CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O chembl_34 5.0 5.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FEKWZMZFHANZHT-GRMIQROZSA-N C/C=C1\CN(C)C2C(C(=O)OC)C23Cc2c([nH]c4ccccc24)[C@H](c2cc(O)c4c(c2)C25CCN6CC[C@@H]7OCCC7(C62)[C@H]2C[C@@H]6[C@H](N7CCC89C(=C(C(=O)OC)CC%10(CCO[C@@H]6%10)C78)Nc6ccccc69)N4[C@@]25O)CC13 chembl_34 5.0 acid-fast +UDISGLDAWNDDKB-PSOQYHRZSA-N Cc1cc(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c2c3c(ccc2c1)C(=O)c1c(O)cccc1[C@@H]3O chembl_34 5.0 5.0 ['Angucyclines', 'Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UPTNLDWIFSYHRW-XCZFOBESSA-N COc1cccc2c1[C@H](O)[C@]13C=C[C@]4(O)CC(C)=CC(=O)[C@@H]4[C@]1(O3)C2=O chembl_34 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BLTAPNNVPUAKPS-SIRBJWHBSA-N COc1cccc2c1[C@H](O)[C@]13C=C[C@]4(O)CC(C)=CC(=O)[C@@H]4[C@]1(O3)[C@H]2O chembl_34 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +UDHYZSNFKHIRSC-ZCFIWIBFSA-N COC1=CC(=O)C(C)=C(C[C@@H](C)O)C1=O chembl_34 5.5 ['Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +RPNJNMTZYYPLQP-SXZJPGPFSA-N C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)[C@@H](S[C@H]2CC(=O)CCC[C@@H](C)C/C=C/[C@H]4[C@H](O)C(=C)[C@@H](C)[C@H]5[C@H](Cc6ccccc6)NC(=O)[C@]54OC2=O)CC(=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O chembl_34 6.0 ['Cytochalasan alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +FBVWDRPGQMSJGC-AAGUCFIISA-N C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)[C@H](O)CC[C@@H](C)C/C=C/[C@H]3[C@@H]1O chembl_34 5.0 ['Cytochalasan alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +CXWYFIYZAZBQGQ-QJMMVEIUSA-N C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)/C=C/[C@H](O)CCC1 chembl_34 5.0 ['Cytochalasan alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +GBOGMAARMMDZGR-TYHYBEHESA-N C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O chembl_34 5.0 ['Cytochalasan alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +CQMHWNSCWQAFLH-CJVTYIJFSA-N C[C@@H]1CCC(O)CCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1 chembl_34 4.5 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +JVNFUDLQCWWEEB-WCVFXIOZSA-N C[C@@H]1CCCCCCCCCC[C@H](O)/C=C/C(=O)O1 chembl_34 4.0 ['Lactones'] ['Fatty esters'] ['Fatty acids'] gram-positive +RPNKWHNJSFMHIV-QLFBSQMISA-N C[C@@H](O)CCCCCCCCC[C@H](O)[C@H]1CCC(=O)O1 chembl_34 4.5 ['Acetogenins'] ['Linear polyketides'] ['Polyketides'] gram-positive +HIXALGDEGOEFOJ-IXDOHACOSA-N C[C@@H](O)CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H]1CCC(=O)O1 chembl_34 4.0 4.0 [] [] ['Fatty acids', 'Polyketides'] fungi +FHTCEVVYDAAWIA-OVPLUVTGSA-N C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H](O)/C=C/C(=O)O1 chembl_34 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +QYHZVIDSYPZOAI-DLQXUNIPSA-N C[C@@H]1CCCCCCCCC[C@H](O)[C@H](O)/C=C/C(=O)O1 chembl_34 4.0 ['Lactones', 'Macrolide lactones'] ['Macrolides', 'Fatty esters'] ['Fatty acids', 'Polyketides'] gram-positive +BIFVWXDCPBPZRB-UQEGLEONSA-N C[C@@H]1CCCCCCCCC[C@H](O)[C@H](OC(=O)CCC(=O)O)/C=C/C(=O)O1 chembl_34 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +PLKDXBYFKKMMJK-NYCDKXDVSA-N COC(=O)[C@]12C(=O)[C@]3(C)O[C@](C)(C=C4[C@]5(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]41C)[C@@]2(C)C3=O chembl_34 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +XZCOHVQVMBRKII-RYLZVXCQSA-N CC(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 5.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UKQLNWHPSAZNNB-AHMRHLDFSA-N CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 5.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YJAWJJZNODMMJV-XEFASLQQSA-N CC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 5.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JVKYZJAAMTUQSM-PHBVETFQSA-N C=C1NC(=O)C(=C)NC(=O)[C@H](C)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2NC(=S)c3csc(n3)[C@H]([C@@](C)(O)[C@H](C)O)NC(=O)[C@H]3CSC(=N3)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3csc(n3)[C@]3(CC[C@H](c4nc(C(N)=O)cs4)N[C@@H]3c3csc2n3)NC(=O)C(=C)NC1=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QWYNLHUFYVTYMP-OBYKXFMLSA-N C=C(NC(=O)c1csc([C@H]2CC[C@]34NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@H](C)N[C@@H]5C=Cc6c([C@H](C)O)cc(nc6[C@H]5O)C(=O)O[C@H](C)[C@H](NC(=S)c5csc(n5)[C@H]([C@@](C)(O)[C@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc3n5)c3nc(cs3)[C@H]4N2)n1)C(N)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZNRSHIHLFTXBTI-BJXHJIQNSA-N C=C(NC(=O)C(=C)NC(=O)c1csc([C@H]2CC[C@]34NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@H](C)N[C@@H]5C=Cc6c([C@H](C)O)cc(nc6[C@H]5O)C(=O)O[C@H](C)[C@H](NC(=O)c5csc(n5)[C@H]([C@@](C)(O)[C@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc3n5)c3nc(cs3)[C@H]4N2)n1)C(=O)O chembl_34 5.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AGEJUJRSMSUTBD-JZXFXUMTSA-N C=C(NC(=O)C(=C)NC(=O)c1csc([C@H]2CC[C@]34NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@H](C)N[C@@H]5C=Cc6c([C@H](C)O)cc(nc6[C@H]5O)C(=O)O[C@H](C)[C@H](NC(=S)c5csc(n5)[C@H]([C@@](C)(O)[C@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc3n5)c3nc(cs3)[C@H]4N2)n1)C(=O)O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NSFFHOGKXHRQEW-VXQMHLRKSA-N C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@@](C)(O)[C@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O chembl_34 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QXNPTNHDTLQGFU-PDGNTUSWSA-N CC(C)(O/N=C(\C(=O)N[C@H]1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(C(=O)O)N2C1=O)c1nc(N)sc1Cl)C(=O)O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZFQQUGNKQIEDCR-UHFFFAOYSA-N C#Cc1ccc(-c2noc(NC3CCCCC3)n2)cc1 chembl_34 4.0 [] [] [] acid-fast +LUWIRYDEKSPTHZ-UHFFFAOYSA-N C#CCOc1ccc(-c2noc(NC3CCCCC3)n2)cc1 chembl_34 4.0 [] [] [] acid-fast +OLOFBKPHZLORTE-UHFFFAOYSA-N C#CCN(c1nc(-c2ccc(F)cc2)no1)C1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +RIQPQXFNOBROPF-ITGKQZKFSA-N COc1ccc(-c2noc(N(Cc3cn(C[C@H](CO[C@@H]4C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O4)OC(C)=O)nn3)C3CCCCC3)n2)cc1 chembl_34 4.5 [] [] [] acid-fast +YVGAXSWJDOJDLW-UHFFFAOYSA-N C#CCN(c1nc(-c2ccc(Br)cc2)no1)C1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +VDWDCMZVCLEHBM-UHFFFAOYSA-N C#CCN(c1nc(-c2ccc(Cl)cc2)no1)C1CCCCC1 chembl_34 4.5 [] [] [] acid-fast +VEAQRNNFIREERH-UHFFFAOYSA-N C#CCN(c1nc(-c2ccc(C(F)(F)F)cc2)no1)C1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +UDJJGNXTJSJBSH-UHFFFAOYSA-N C#CCN(c1nc(-c2ccc(C)cc2)no1)C1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +QVABQBDDODDAKB-ATIZSFMBSA-N CC(=O)OC[C@H]1O[C@H](OC[C@@H](Cn2cc(CN(c3nc(-c4ccccc4)no3)C3CCCCC3)nn2)OC(C)=O)C=C[C@@H]1OC(C)=O chembl_34 5.0 [] [] [] acid-fast +ZAWWEVAHZPOBCM-ATIZSFMBSA-N CC(=O)OC[C@H]1O[C@H](OC[C@@H](Cn2cc(CN(c3nc(-c4ccc(Br)cc4)no3)C3CCCCC3)nn2)OC(C)=O)C=C[C@@H]1OC(C)=O chembl_34 5.0 [] [] [] acid-fast +HJNHRULYMCSXCG-ATIZSFMBSA-N CC(=O)OC[C@H]1O[C@H](OC[C@@H](Cn2cc(CN(c3nc(-c4ccc(Cl)cc4)no3)C3CCCCC3)nn2)OC(C)=O)C=C[C@@H]1OC(C)=O chembl_34 4.0 [] [] [] acid-fast +URBSQRWAMDWYTR-ITGKQZKFSA-N CC(=O)OC[C@H]1O[C@H](OC[C@@H](Cn2cc(CN(c3nc(-c4ccc(C)cc4)no3)C3CCCCC3)nn2)OC(C)=O)C=C[C@@H]1OC(C)=O chembl_34 5.0 [] [] [] acid-fast +LUDRROMRFRBLJZ-ZXYZSCNASA-N CC(=O)OC[C@H]1O[C@H](OC[C@H](Cn2cc(COc3ccc(-c4noc(NC5CCCCC5)n4)cc3)nn2)OC(C)=O)C=C[C@@H]1OC(C)=O chembl_34 5.0 [] [] [] acid-fast +DWGPKLWLZJBHCO-NFGXINMFSA-N CCCCCCCCCCc1cn(C[C@@H](CO[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)OC(C)=O)nn1 chembl_34 4.0 [] [] [] acid-fast +VWELZGUNKQSJKG-UHFFFAOYSA-N C#CCN(c1nc(-c2cccc(C)c2)no1)C1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +DBDGYCKTBPHWMB-UHFFFAOYSA-N C#CCN(c1nc(-c2cccc(Br)c2)no1)C1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +PSVDKAMLHCMRTC-UHFFFAOYSA-N C#CCN(c1nc(-c2ccc(OC)cc2)no1)C1CCCCC1 chembl_34 4.0 [] [] [] acid-fast +IUKNFMVPXZZCRS-UHFFFAOYSA-N C#CCOc1ccc(-c2noc(N(CC#C)C3CCCCC3)n2)cc1 chembl_34 4.0 [] [] [] acid-fast +SYUPHBHFFPWFEW-UHFFFAOYSA-N CCCCCc1ccc(-c2cn(CC(O)COc3cccc4c3OCC3(CCCCC3)C4=O)nn2)cc1 chembl_34 6.0 [] [] [] acid-fast +TUIGWNYDOIRRJM-UHFFFAOYSA-N CC(C)c1ccc(-c2nc(CN3CCN(c4ccnc5c(-c6cccnc6)cccc45)CC3)no2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +HVSCBXKUDRKNQZ-BINFZLANSA-N CCCCCCC/C=C/[C@@H]1O[C@@]2(O)C(=O)C=C3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3[C@@H]2C=C1C chembl_34 5.0 [] [] [] gram-positive +HVSCBXKUDRKNQZ-IAQOVXSQSA-N CCCCCCC/C=C/[C@@H]1O[C@@]2(O)C(=O)C=C3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3[C@@H]2C=C1C chembl_34 5.0 [] [] [] gram-positive +UKRUJYZSROUGLE-RBHQTZSYSA-N CO[C@@H]1C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)C(=O)C(C)[C@H](C(C)C)OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C\C[C@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]1C chembl_34 5.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ZYSLBMWAMOZOJZ-INIZCTEOSA-N O=C(O)C[C@H](O)C1(c2cccc(O)c2O)Oc2cccc3cccc(c23)O1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RVXRWEANPHOCOU-KRWDZBQOSA-N COC(=O)C[C@H](O)C1(c2cccc(O)c2O)Oc2cccc3cccc(c23)O1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IRJAMUXDHIWSPA-BEFAXECRSA-N C[C@H]1OC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Cn1ccnc1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +WDFZKTFMOYOIIP-UHFFFAOYSA-N CC1(Cn2ccnc2)COC(c2ccc(-c3ccccc3)cc2)=N1 chembl_34 5.5 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +HLYXCEXHCJAMMQ-UHFFFAOYSA-N c1ccc(CC2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)cc3)=N2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XDNJVFGQQWLJJB-UHFFFAOYSA-N c1ccc(-c2ccc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VJURDMMDZCHZKM-UHFFFAOYSA-N Fc1cc(C2=NC(Cn3cncn3)(c3ccccc3)CO2)ccc1-c1ccccc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WCPDQZZNLIAPCI-UHFFFAOYSA-N Fc1cc(-c2ccccc2)ccc1C1=NC(Cn2cncn2)(c2ccccc2)CO1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KWUCFIKBWDZJRI-UHFFFAOYSA-N Fc1ccccc1-c1ccc(C2=NC(Cn3cncn3)(c3ccccc3)CO2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +BEOLMFSVYXLSFM-UHFFFAOYSA-N Fc1cccc(-c2ccc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CWGCQBBCZGICEL-UHFFFAOYSA-N Fc1ccc(-c2ccc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +GFRXMKBDLSHJPJ-UHFFFAOYSA-N Fc1cccc(C2(Cn3cncn3)COC(c3ccc(-c4ccccc4F)cc3)=N2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +OLIASYXYQBENRT-UHFFFAOYSA-N Fc1cccc(-c2ccc(C3=NC(Cn4cncn4)(c4cccc(F)c4)CO3)cc2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +WTXFRMCKLJLVDP-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4ccccc4F)cc3)=N2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +GRRCEUHIAGYRDK-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4cccc(F)c4)cc3)=N2)cc1 chembl_34 6.5 [] [] [] fungi +HMNORGYSISZKOU-UHFFFAOYSA-N Fc1ccccc1-c1ccc(C2=NC(Cn3cncn3)(c3ccc(Cl)cc3)CO2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +NQTIQHNZMXZUFX-UHFFFAOYSA-N Fc1cccc(-c2ccc(C3=NC(Cn4cncn4)(c4ccc(Cl)cc4)CO3)cc2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +GCYKPNFVRKLBMD-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4ccccc4F)cc3)=N2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +FCMUIKBWXRDRMN-UHFFFAOYSA-N Fc1cccc(-c2ccc(C3=NC(Cn4cncn4)(c4ccc(F)cc4F)CO3)cc2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +ZOJXXUDGNJOVGD-UHFFFAOYSA-N c1ccc(-c2ccc(C3=NC(Cn4ccnc4)(c4ccccc4)CO3)cc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZQBUDUCCGPXFFG-UHFFFAOYSA-N CN(C)C(=O)C(Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VDXOZZOWJVQMBN-UHFFFAOYSA-N CC(C)(O)C(Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NYJLXCRXOCWGMB-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C1COC1)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BOSPKZIVGBPTKV-FQEVSTJZSA-N O=C(c1ccc(-c2ccccc2)cc1)N1CCC[C@H]1Cn1ccnc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XQOSKVGPFLVIBA-SFHVURJKSA-N c1ccc(-c2ccc(C3=N[C@@H](Cn4ccnc4)CO3)cc2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +DWLVVWOGJAJIKK-UHFFFAOYSA-N CC(C)C1OC(c2ccc(-c3ccccc3)cc2)=NC1Cn1ccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +UREPUZCVQTWNHF-UHFFFAOYSA-N O=C(c1ccccc1)C1(Cn2ccnc2)COC(c2ccc(-c3ccccc3)cc2)=N1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +HTCASYYMWFSWDT-UHFFFAOYSA-N Fc1ccccc1-c1ccc(C2=NC(Cn3cncn3)(c3cccc(Cl)c3)CO2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +RFBQORKKYIOIDP-UHFFFAOYSA-N Fc1cc(F)cc(C2(Cn3cncn3)COC(c3ccc(-c4ccccc4F)cc3)=N2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +JREZIFIQNLDOJK-UHFFFAOYSA-N Fc1cccc(-c2ccc(C3=NC(Cn4cncn4)(c4cc(F)cc(F)c4)CO3)cc2)c1 chembl_34 7.0 [] [] [] fungi +KIPZGUXKPPNXEU-MXADCYRYSA-N CC(=O)O.COC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +IGBPZBPGFMPABR-MEWNOSRASA-N CC(=O)O.C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCO chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +HZVZVCKDPPRABY-LAESVGNHSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CC[C@@H]2NC(=O)[C@H](CCN)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCO)NC(=O)[C@@H](CCN)NC2=O)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DBLGADQTEWHSFN-MPJLQDAZSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CC[C@@H]2NC(=O)[C@H](CCN)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCO)NC(=O)[C@@H](CCN)NC2=O)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XDJYMJULXQKGMM-RVYUQJQSSA-N CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KTSRFUZVFZMEAJ-JSBCZMRPSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)Cn2cc(C[C@H](NC(=O)CC[C@@H]3NC(=O)[C@H](CCN)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCO)NC(=O)[C@@H](CCN)NC3=O)C(N)=O)nn2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LIWSKCZAHPWDRY-XIUVOFASSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)CCCCn2cc(C[C@H](NC(=O)CC[C@@H]3NC(=O)[C@H](CCN)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCO)NC(=O)[C@@H](CCN)NC3=O)C(N)=O)nn2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VQJDFRCBNQHSLX-UPCVZJCYSA-N CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCn2cc(C[C@H](NC(=O)CC[C@@H]3NC(=O)[C@H](CCN)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCO)NC(=O)[C@@H](CCN)NC3=O)C(N)=O)nn2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NEXISTBSOAKGTB-XDFXQPFISA-N CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)Cn2cc(C[C@H](NC(=O)CC[C@@H]3NC(=O)[C@H](CCN)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CCO)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCO)NC(=O)[C@@H](CCN)NC3=O)C(N)=O)nn2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NJVHCUNZAMFQNA-UHFFFAOYSA-N N.O=NN(O)c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RMHRSEHYVQPRCM-UHFFFAOYSA-N N.O=NN(O)c1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OQDOXSDZXCTJQX-UHFFFAOYSA-N N.O=NN(O)c1ccc(CCl)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HGGMMLKYMKNXTR-UHFFFAOYSA-N COc1cccc(COc2ccc(CCNC(C)C(N)=O)cc2)c1.CS(=O)(=O)O chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +LUYRFPONBODGPS-UHFFFAOYSA-N CC(NCCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] ['Alkaloids'] fungi +MNEFXXJELPSTKD-UHFFFAOYSA-N CC(NCCc1ccc(OCc2ccc(F)cc2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] ['Alkaloids'] fungi +QPTJCTSUWJUOKT-UHFFFAOYSA-N CC(NCCc1ccc(OCc2ccccc2Cl)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] fungi +TXUIWBROLCIGLH-UHFFFAOYSA-N CC(NCCc1ccc(OCc2cccc(Cl)c2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +FIADAKDXTHOYKK-UHFFFAOYSA-N CC(NCCc1ccc(OCc2ccc(Cl)cc2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] ['Amino acids and Peptides'] fungi +OBBFWQJURBZMPZ-UHFFFAOYSA-N CC(NCCc1ccc(OCc2ccccc2C(F)(F)F)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +XBPNRUHXXJHVLJ-UHFFFAOYSA-N CC(NCCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +XDQWFQLLAVWGQM-UHFFFAOYSA-N CC(NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] ['Alkaloids'] fungi +LLVFIFGCNHWPKY-UHFFFAOYSA-N CC(NCCc1ccc(OCc2ccc(Cl)cc2Cl)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] [] fungi +GRVSOJSJQLKLLK-UHFFFAOYSA-N CC(NCCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] [] fungi +GAGSYHYFHXACMW-UHFFFAOYSA-N CC(C)(NCCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +XRAUZOBVNYUKSE-UHFFFAOYSA-N CC(C)(NCCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +FXXMBZGYFVLXEO-UHFFFAOYSA-N CC(C)(NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] [] fungi +AWXVIJDQTBZHKQ-UHFFFAOYSA-N CC(NCCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +OKOOFURDYDDJED-UHFFFAOYSA-N CC(NCCc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] [] fungi +JEQPGBBHFXLMEF-UHFFFAOYSA-N CC(NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 [] [] [] fungi +GJONUWKZTGXFCZ-UHFFFAOYSA-N CC(NCCc1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.5 [] [] ['Alkaloids'] fungi +REMJFIPZCSJCGS-UHFFFAOYSA-N CC(NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.5 [] [] ['Alkaloids'] fungi +ZYOODMDZMMYBHN-UHFFFAOYSA-N CC(NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C(N)=O.CS(=O)(=O)O chembl_34 5.0 [] [] [] fungi +NLGYLELYQQHBOO-UHFFFAOYSA-N CCCC(N)C(=O)NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.Cl chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +WVGMOCXPCRLYEK-UHFFFAOYSA-N CCCC(N)C(=O)NCCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.Cl chembl_34 5.0 [] [] ['Amino acids and Peptides'] fungi +CKMXSQPJAMZWES-UHFFFAOYSA-N CCCC(NC)C(=O)NCCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.Cl chembl_34 4.0 [] [] ['Amino acids and Peptides'] fungi +APAJWIFVDTYWOV-UHFFFAOYSA-N CCCC(NC)C(=O)NCCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.Cl chembl_34 4.0 [] [] ['Amino acids and Peptides'] fungi +QZFOJJJPTNEVKX-UHFFFAOYSA-N CCCC(N)C(=O)NCCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.Cl chembl_34 4.0 [] [] [] fungi +PHDLJSXLBSCPLT-UHFFFAOYSA-N CCCC(N)C(=O)NCCc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1.Cl chembl_34 5.0 [] [] ['Amino acids and Peptides'] fungi +XUQOCIHFXWXFLD-UHFFFAOYSA-N CCC(N)C(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +MFJSLKQZWXXALZ-UHFFFAOYSA-N CCC(N)C(=O)NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +IEIXVRCINABYPQ-UHFFFAOYSA-N CCC(N)C(=O)NCCc1ccc(-c2ccc(F)c(F)c2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +YHMMUPQMINFWJA-UHFFFAOYSA-N CCC(N)C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.Cl chembl_34 5.0 [] [] [] fungi +WHTIURCNFAALES-UHFFFAOYSA-N CCCC(N)C(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl chembl_34 5.0 [] [] [] fungi +KBWKSRUXMQHCCU-UHFFFAOYSA-N CCCC(N)C(=O)NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +CHLFZYSEEURKAY-UHFFFAOYSA-N CCCC(N)C(=O)NCCc1ccc(-c2ccc(F)c(F)c2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +ABDRXECKZHEXTL-UHFFFAOYSA-N CCCC(N)C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.Cl chembl_34 6.0 [] [] [] fungi +NPGKJEKAVIGJKI-UHFFFAOYSA-N CCCCC(N)C(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl chembl_34 5.0 [] [] [] fungi +BJZMJESRBLIJRK-UHFFFAOYSA-N CCCCC(N)C(=O)NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +DLIFNTPVERYPFY-UHFFFAOYSA-N CCCCC(N)C(=O)NCCc1ccc(-c2ccc(F)c(F)c2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +KRZGXIXMTVQLND-UHFFFAOYSA-N CCCCC(N)C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.Cl chembl_34 6.0 [] [] [] fungi +OCKGXDXVUXLNIQ-UHFFFAOYSA-N CCC(NC)C(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +BXKLHNHGUALBDH-UHFFFAOYSA-N CCC(NC)C(=O)NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +QPSZDBVULMRJOY-UHFFFAOYSA-N CCC(NC)C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +BGEASOHPOFRDJS-UHFFFAOYSA-N CCCC(NC)C(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +DQIJGKMSUJMNFU-UHFFFAOYSA-N CCCC(NC)C(=O)NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +INTFIQDUIKLOGG-UHFFFAOYSA-N CCCC(NC)C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LHCMQHJCTNSDBM-UHFFFAOYSA-N CCCCC(NC)C(=O)NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +UTJSZGJALWPRSK-UHFFFAOYSA-N CCCCC(NC)C(=O)NCCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +UQAFXHOYPMJVRX-UHFFFAOYSA-N CCCCC(NC)C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.Cl chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LEAZOXBYAXLRKN-UHFFFAOYSA-N O=C(NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)c1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NBWZZQJZSNMVDV-UHFFFAOYSA-N Nc1ncccc1C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NZLWSSSXLHOFLC-UHFFFAOYSA-N Cl.O=C(NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCCN1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +FIGCQVWWLWTZQK-UHFFFAOYSA-N Cl.O=C(NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1CCCN1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YJLLAWCROSWPTP-UHFFFAOYSA-N Cl.O=C(NCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCNC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +PGRNQXAQKTYOPK-UHFFFAOYSA-N Cl.O=C(NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1CCCCN1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NLHCLIAZEMNQJD-UHFFFAOYSA-N CN1CCCC1C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YQUXDGJPDHYDTG-UHFFFAOYSA-N CN1CCCCC1C(=O)NCCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AMNFPSWLNGAQDJ-UHFFFAOYSA-N CC(NCCc1ccc(OCc2ccccc2F)cc1)C(N)=O.CS(=O)(=O)O chembl_34 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +RNOHIZCXHRBFRE-MUOSHHONSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VABYWQYPGQDCKP-SBPINWKJSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)N[C@H](C(N)=O)CCC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SRNFWPBIHZIXIN-SRKAUGNDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VUAABFHXWBXHOE-NFBKMPQASA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCC(=O)c3ccccc3)CS[C@H]12 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IPIBXQKMGBSFDK-JXHRLWIKSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CS[C@@H](Cc3ccccc3)C(=O)O)CS[C@H]12 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YDDQFNHZVRVKNC-NFBKMPQASA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCCc3ccccc3)CS[C@H]12 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BFUYMONRNHZHAR-RHSMWYFYSA-N O=C(O)CSCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 chembl_34 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AZAYNQQRTUNUAN-HCNFZCTASA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(C(=O)O)c3ccccc3)CS[C@H]12 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IPIBXQKMGBSFDK-KKLQWCBXSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CS[C@H](Cc3ccccc3)C(=O)O)CS[C@H]12 chembl_34 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OSRBZADPGUXFDQ-DENIHFKCSA-N O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCc3ccccc3)CS[C@H]12 chembl_34 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WJJMNDUMQPNECX-UHFFFAOYSA-N O=C(O)c1cccc(C(=O)O)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZERSGPGFLRCJCN-LFUIANPFSA-N CC(/C=C/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)o1)=C\[C@H](C)C(=O)[C@@H](C)C[C@@H](C)[C@H](C)O chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +DBVWPFIMLKPESR-DHDCSXOGSA-N O=C(/C(=C/c1cccs1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 5.0 4.0 [] [] [] gram-positive +AIBXLOZRDVRYKG-DHDCSXOGSA-N O=C(/C(=C/c1ccco1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JSRWFZHTZKTCDL-DHDCSXOGSA-N O=C(/C(=C/c1ccc[nH]1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +VDLLQLCBMYYKLK-JYRVWZFOSA-N O=C(/C(=C/c1ncc[nH]1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 3.0 4.0 [] [] ['Alkaloids'] gram-negative +MDBPSRZJXGYPSM-JYRVWZFOSA-N O=C(/C(=C/c1nccs1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WAKYMBXGNBFXFO-YVLHZVERSA-N O=C(/C(=C/c1ccccc1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 6.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WQGUPDDRXJTEHA-MFOYZWKCSA-N O=C(/C(=C/c1ccccc1Cl)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 6.0 5.5 [] [] [] gram-positive +JJPVAYRZTPXFQA-MFOYZWKCSA-N O=C(/C(=C/c1cccc(Cl)c1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 5.0 5.0 [] [] [] gram-positive +MVIOLQDIOWECDO-MFOYZWKCSA-N O=C(/C(=C/c1ccc(Cl)cc1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 5.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MLFRKROPVMUUSV-IDUWFGFVSA-N O=C(/C(=C/c1ccc(Cl)cc1Cl)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 5.0 6.0 [] [] [] gram-negative +SCWUBXKZEIWSIA-MFOYZWKCSA-N O=C(/C(=C/c1ccc(F)cc1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 5.0 5.0 [] [] [] gram-positive +MWJWRUWXHVBXTL-IDUWFGFVSA-N O=C(/C(=C/c1ccc(F)cc1F)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IVUCHWHZHGTULK-NVMNQCDNSA-N N#Cc1ccc(/C=C(/C(=O)c2nccs2)n2cnc3cc(Cl)ccc3c2=O)cc1 chembl_34 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XBISJADPBRUHFQ-MFOYZWKCSA-N O=C(/C(=C/c1ccc([N+](=O)[O-])cc1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 6.0 5.0 gram-positive +LGMGEXFJMXJDFW-MFOYZWKCSA-N O=C(/C(=C/c1ccc(C(F)(F)F)cc1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ANTDAKNWJMICPL-ZDLGFXPLSA-N Cc1ccc(/C=C(/C(=O)c2nccs2)n2cnc3cc(Cl)ccc3c2=O)cc1 chembl_34 5.0 5.5 [] [] [] gram-negative +KGEUOTOGAIAMOL-GRSHGNNSSA-N Cc1ccc(/C=C(/C(=O)c2nccs2)n2cnc3cc(Cl)ccc3c2=O)c(C)c1 chembl_34 3.0 4.0 [] [] [] gram-negative +OLZFXHPWDUZLTK-ZDLGFXPLSA-N COc1ccc(/C=C(/C(=O)c2nccs2)n2cnc3cc(Cl)ccc3c2=O)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +MCQQJAJSOPONKQ-UUYOSTAYSA-N O=C(/C(=C/c1ccc(N2CCCCC2)cc1F)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 3.0 3.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JPCUIDDCFZHAGH-OCKHKDLRSA-N O=C(/C(=C/c1c[nH]c2ccccc12)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MFPCBZDHEVBYOI-GXHLCREISA-N O=C(/C(=C/c1c[nH]c2cc(Cl)ccc12)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +WYPGERARWLDCOG-UKWGHVSLSA-N Cc1ccc2c(/C=C(/C(=O)c3nccs3)n3cnc4cc(Cl)ccc4c3=O)c[nH]c2c1 chembl_34 4.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IBTVCWNTXZPXKS-NHDPSOOVSA-N CCn1cc(/C=C(/C(=O)c2nccs2)n2cnc3cc(Cl)ccc3c2=O)c2ccccc21 chembl_34 3.0 3.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GMHGKHUFFLBWHU-NVMNQCDNSA-N O=C(/C(=C/c1csc2ccccc12)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 3.0 4.5 [] [] [] gram-negative +TWQNHNIENJWFJF-MTJSOVHGSA-N O=C(/C(=C/c1ccc2ccccc2c1)n1cnc2cc(Cl)ccc2c1=O)c1nccs1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KDWOKOBYXUJQBD-JYRVWZFOSA-N CN(C)/C=C(/C(=O)c1nccs1)n1cnc2cc(Cl)ccc2c1=O chembl_34 3.0 4.5 [] [] ['Alkaloids'] gram-negative +ZSRZTCVKTVTBNW-MFOYZWKCSA-N O=C(/C(=C/c1ccc(C(F)(F)F)cc1)n1cnc2cc(F)ccc2c1=O)c1nccs1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HAFMUIGJWPNVQZ-APSNUPSMSA-N O=C(/C(=C/c1ccc(C(F)(F)F)cc1)n1cnc2c(Cl)cc(Cl)cc2c1=O)c1nccs1 chembl_34 5.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GKIRPKYJQBWNGO-OCEACIFDSA-N CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GBDWBQUEYRTULJ-SFHVURJKSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1cn(CC=C(C)C)c2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NFQDUDUURHRBQB-UHFFFAOYSA-N C=CCCCCCn1cc(CC(=O)NCCN(CCN)CCN)c2ccccc21 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DRYRPLKLUJTQFF-UHFFFAOYSA-N CCCCCCCCCCn1cc(CC(=O)NCCN(CCN)CCN)c2ccccc21 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LCKKMFJYWYZDJK-SSDVNMTOSA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)NCCN(CCN)CCN)c2ccccc21 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FDVCYPPVISTYQN-ZMOGYAJESA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)NCCN(CCCN)CCCN)c2ccccc21 chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JGTXEULSXZNGJV-XDHOZWIPSA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)NCCCN)c2ccccc21 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PRZOTKCXCSBYKF-KGENOOAVSA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)NCCCN(C)C)c2ccccc21 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUQKFQIFUOYKIC-OVVQPSECSA-N CCCCN(CCCC)CCCNC(=O)Cc1cn(C/C=C(\C)CCC=C(C)C)c2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AFTUAMWUWFQFMN-OEAKJJBVSA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)NCCCN2CCCC2)c2ccccc21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JFTJPUXMAXOGKP-YSSBIZNGSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1cn(C/C=C(\C)CCC=C(C)C)c2ccccc12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RIGXRNHAGUTTOR-JZCANAKNSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1cn(C/C=C(\C)CCC=C(C)C)c2ccccc12 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +WCWUIEBNPUJCMO-USEQDPAXSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1cn(C/C=C(\C)CCC=C(C)C)c2ccccc12 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +XJWIFKKYWUNGIK-JJEHFPDLSA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c2ccccc21 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UZRSYZDLZFUFCP-UAEZPCGZSA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c2ccccc21 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +PPTGCOVKOZKRBO-UHFFFAOYSA-N CC(C)=CCn1cc(CC(=O)NCCCNC(=N)N)c2ccccc21 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CWEPLNREBHQJKU-SSDVNMTOSA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)NCCN(CCNC(=N)N)CCNC(=N)N)c2ccccc21 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XCMNGICQBUKEAE-ZMOGYAJESA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)NCCN(CCCNC(=N)N)CCCNC(=N)N)c2ccccc21 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IOYSWEKXTPDYDL-XDHOZWIPSA-N CC(C)=CCC/C(C)=C/Cn1cc(CC(=O)NCCCNC(=N)N)c2ccccc21 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +INTJMOGGQIJUAI-UHFFFAOYSA-N O=C(O)CSCCn1c(-c2ccccc2)n[nH]c1=S chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +UPBCDEBNJUKLPI-UHFFFAOYSA-N O=C(O)CCSCCn1c(-c2ccccc2)n[nH]c1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +KUXXDQJCJKVMLF-UHFFFAOYSA-N O=C(O)C(SCCn1c(-c2ccccc2)n[nH]c1=S)c1ccccc1 chembl_34 5.5 [] [] [] gram-negative +KGZJAMLIPIFOTH-UHFFFAOYSA-N O=C(O)C(CSCCn1c(-c2ccccc2)n[nH]c1=S)c1ccccc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +QDRDFAFACVNRFX-UHFFFAOYSA-N O=C(O)C(CSCCn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)c1ccccc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +ATHVVQOOZYRQFF-UHFFFAOYSA-N S=c1[nH]nc(-c2ccccc2)n1CCSCc1ccccc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +VZCRORSCAPBETL-UHFFFAOYSA-N Fc1ccccc1CSCCn1c(-c2ccccc2)n[nH]c1=S chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +LRQVOMZVJBZOPI-UHFFFAOYSA-N Fc1ccc(CSCCn2c(-c3ccccc3)n[nH]c2=S)cc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +MMPWXHQLSYMVBP-UHFFFAOYSA-N Fc1ccc(CSCCn2c(-c3ccccc3)n[nH]c2=S)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +HNXCIVRQSUBKPC-UHFFFAOYSA-N O=[N+]([O-])c1ccccc1CSCCn1c(-c2ccccc2)n[nH]c1=S chembl_34 6.0 gram-negative +DNLIXKXSUCFFAR-UHFFFAOYSA-N O=[N+]([O-])c1ccc(CSCCn2c(-c3ccccc3)n[nH]c2=S)cc1 chembl_34 6.0 gram-negative +UKFWKEVALJZODK-UHFFFAOYSA-N O=[N+]([O-])c1ccc(O)c(CSCCn2c(-c3ccccc3)n[nH]c2=S)c1 chembl_34 5.5 gram-negative +WGGQKYOJWFVPNX-UHFFFAOYSA-N S=c1[nH]nc(-c2ccccc2)n1CCSCCc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +LKVNAOJAHUJADA-UHFFFAOYSA-N S=c1[nH]nc(-c2ccccc2)n1CCSc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XARAGIQBLOZJCW-UHFFFAOYSA-N Nc1ccccc1SCCn1c(-c2ccccc2)n[nH]c1=S chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +YQLFNBCHRXXSEF-UHFFFAOYSA-N S=c1[nH]nc(-c2ccccc2)n1CCSc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +RWTKUYSLEVXYBC-UHFFFAOYSA-N Cc1nnc(SCCn2c(-c3ccccc3)n[nH]c2=S)s1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +MHLRLVNDZPWJCK-UHFFFAOYSA-N S=c1[nH]nc(-c2ccccc2)n1CCCSc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +SUUUYHVREJHJMQ-UHFFFAOYSA-N S=c1[nH]nc(-c2ccccc2)n1CCOCc1ccccc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +QXSFQHLQNCHTKA-UHFFFAOYSA-N Cc1ccccc1-c1n[nH]c(=S)n1CCSCc1ccccc1 chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +MCZGUMCHRCQMBC-UHFFFAOYSA-N COc1ccc(O)c(-c2n[nH]c(=S)n2CCSCc2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +UZGAGBDGMZDWNX-UHFFFAOYSA-N Cn1cccc1-c1n[nH]c(=S)n1CCSCc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +ODPKSNCFRMIZAR-UHFFFAOYSA-N S=c1[nH]nc(-c2cccc(-c3ccccc3)c2)n1CCSCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +KPNFBSUXROXSCA-JTQLQIEISA-N CC(C)[C@H](N)C(=O)Nc1ccc(F)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NLABPYBEJGJKMK-JTQLQIEISA-N CC(C)[C@H](N)C(=O)Nc1ccc(Cl)cc1 chembl_34 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DLVAXXYUDHTXEG-JTQLQIEISA-N CC(C)[C@H](N)C(=O)Nc1ccc(Br)cc1 chembl_34 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ARHNAENBZRWIIT-JTQLQIEISA-N CC(C)[C@H](N)C(=O)Nc1ccc(I)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +PSZNBPXUGJIZCG-LBPRGKRZSA-N C#Cc1ccc(NC(=O)[C@@H](N)C(C)C)cc1 chembl_34 6.0 5.0 [] [] [] gram-positive +GSUNHOFNKRMYSM-JTQLQIEISA-N CCCCCCNC(=O)[C@@H](N)C(C)C chembl_34 4.0 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UFHQUQFMSQDEEQ-HQVZTVAUSA-N C#Cc1ccc(NC(=O)[C@@H](N)C(C)CC)cc1 chembl_34 4.0 4.5 [] [] [] gram-negative +GPAJWKXPOBPXHE-ZDUSSCGKSA-N C#Cc1ccc(NC(=O)[C@@H](N)CC(C)C)cc1 chembl_34 5.0 5.0 [] [] [] gram-positive +YBYHLOVVNZRIOX-KRWDZBQOSA-N C#Cc1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1 chembl_34 4.0 4.0 [] [] [] gram-positive +OCFFWLMSPLBVBF-INIZCTEOSA-N C#Cc1ccc(NC(=O)[C@@H](N)Cc2ccccc2)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +OUBZMUBVDNSLAB-LBPRGKRZSA-N C#Cc1cccc(NC(=O)[C@@H](N)C(C)C)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +OUBZMUBVDNSLAB-GFCCVEGCSA-N C#Cc1cccc(NC(=O)[C@H](N)C(C)C)c1 chembl_34 5.0 4.5 [] [] [] gram-positive +LYYFSZHUQVHYSW-INIZCTEOSA-N C#Cc1cccc(NC(=O)[C@@H](N)Cc2ccccc2)c1 chembl_34 5.0 4.0 [] [] [] gram-positive +SITXUJMDWFZKHD-UHFFFAOYSA-N Clc1ccc2[nH]cc(CNC3CCCCC3)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NYLSLFQXCBYNIX-UHFFFAOYSA-N Clc1ccc2c(CNCC3CCCCC3)c[nH]c2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PAXNVYYMSBNOBO-UHFFFAOYSA-N Clc1ccc2c(CNC3CCCCCC3)c[nH]c2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NRICUGZYFHFYTQ-UHFFFAOYSA-N Cc1ccc2[nH]cc(CNC3CCCCCC3)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VOZZJMNLBLOKIF-UHFFFAOYSA-N Clc1ccc2c(CNC3C4CC5CC(C4)CC3C5)c[nH]c2c1 chembl_34 5.0 [] [] [] acid-fast +GHYMESMCUQIQMM-UHFFFAOYSA-N Clc1ccc2c(CNCc3ccccc3)c[nH]c2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CJXYDJWGRRHPMG-UHFFFAOYSA-N Cn1cc(CNCC2CCCCC2)c2ccc(Cl)cc21 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RELTWFBIQCPMRR-UHFFFAOYSA-N Cn1cc(CNC2CCCCCCC2)c2ccc(Cl)cc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IGROJITVWNESMD-UHFFFAOYSA-N Cn1cc(CNC2C3CC4CC(C3)CC2C4)c2ccc(Cl)cc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SFSRJLNMJQUGRU-UHFFFAOYSA-N CC(C)n1cc(CNC2CCCCC2)c2ccc(Cl)cc21 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +JNBAACXSVZMOFK-UHFFFAOYSA-N CC(C)n1cc(CNCC2CCCCC2)c2ccc(Cl)cc21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OMXAEGMIZLFXKT-UHFFFAOYSA-N CC(C)n1cc(CNC2CCCCCC2)c2ccc(Cl)cc21 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HMCUYJWYYAGOEZ-UHFFFAOYSA-N CC(C)n1cc(CNC2CCCCCCC2)c2ccc(Cl)cc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YGCIHZVLOIPFSF-UHFFFAOYSA-N Clc1ccc2c(CNC3CCCCCC3)cn(C3CCCCCCC3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LVUGQVFECHMYAY-UHFFFAOYSA-N Clc1ccc2c(CNCc3ccccc3)cn(C3CCCCCCC3)c2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZJDJSLCCMMSUTH-UHFFFAOYSA-N Clc1ccc2c(CNCC3CCCCC3)cn(C3CCCCCCC3)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NHVQTTJYLVITEI-SRZZPIQSSA-N CC(C)=CCC/C=C(\C)Cn1cc(CNC2CCCCCC2)c2ccc(Cl)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZAIIGYZYRVYMNK-UHFFFAOYSA-N c1ccc(C2(Cn3cncn3)COC(c3cc4ccccc4s3)=N2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JYMBLMKIADXKLT-UHFFFAOYSA-N Fc1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LJOILWAHYQMNDB-UHFFFAOYSA-N Clc1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZNLRRYYPVGXYKP-UHFFFAOYSA-N FC(F)(F)c1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WKXJJFBMXUAZRQ-UHFFFAOYSA-N Fc1ccc2cc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)sc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FRTBYQRIFFVRQC-UHFFFAOYSA-N FC(F)(F)c1ccc2cc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)sc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ANHYXTLZFWOORJ-UHFFFAOYSA-N FC(F)(F)Oc1ccc2cc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)sc2c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +NTLJEVDMADTREN-UHFFFAOYSA-N Clc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +UWFUBBYZJCCQPW-UHFFFAOYSA-N Clc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +JIBRROSJWTWYEC-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(F)cc4s3)=N2)cc1 chembl_34 6.0 [] [] [] fungi +DYKQCQVMNLYFGC-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +KQFPZMUJFKULRN-UHFFFAOYSA-N Fc1cc(F)cc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +OQJHOAOJXPNANZ-UHFFFAOYSA-N Fc1cc(F)cc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +VRYCTTIYXYKRDN-UHFFFAOYSA-N c1ccc(C2(Cn3cncn3)COC(c3ccc(-c4ccoc4)cc3)=N2)cc1 chembl_34 6.0 [] [] [] fungi +YZECXNPQWNHMHU-UHFFFAOYSA-N O=C(Nc1ccc(C2=NC(Cn3cncn3)(c3ccccc3)CO2)cc1)c1ccccc1 chembl_34 5.0 [] [] [] fungi +USUDOCQJSKPZMX-UHFFFAOYSA-N FC(F)(F)Oc1ccc2sc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +WAULOUSEMAEXTO-UHFFFAOYSA-N Clc1ccc2cc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)sc2c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +OFFRKEVSPMZDMZ-UHFFFAOYSA-N Brc1ccc2cc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)sc2c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +XQGUANABEGFDSR-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MXLNMGLQUWCDGY-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4ccoc4)cc3)=N2)cc1 chembl_34 7.0 [] [] [] fungi +CJNXMPWRKNZBOT-UHFFFAOYSA-N Fc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HDRXGGWSEWGELG-UHFFFAOYSA-N Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RDYVQGAFJVBGSH-UHFFFAOYSA-N Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +DKQNGFWHSZZAPT-UHFFFAOYSA-N c1ccc(-c2ccc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)s2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +REBNFRJQCRUNEI-UHFFFAOYSA-N c1ccc(C2(Cn3cncn3)COC(c3ccc4ccccc4c3)=N2)cc1 chembl_34 5.5 [] [] [] fungi +ZYHTUICRXAAALG-UHFFFAOYSA-N c1ccc(C2(Cn3cncn3)COC(c3cc4ccccc4o3)=N2)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +TWTNQIGECOYYCR-UHFFFAOYSA-N Fc1cccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +KTOAMCQQWXLGKV-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1 chembl_34 6.0 [] [] [] fungi +NSHUZONZAYANBP-UHFFFAOYSA-N Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Br)cc4s3)=N2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +TWLMPPSSAQUMSE-UHFFFAOYSA-N c1ccc(-c2cc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)no2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +ZHBQZSHXUALDGT-XHPQRKPJSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(C)C3=O)CC1)c1csc(N)n1 chembl_34 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XYGARHFSGFFRCW-IADYIPOJSA-N CCCCN1C(=O)c2cccc3c(N4CCN(C(=O)/C(=N\OC)c5csc(N)n5)CC4)ccc(c23)C1=O chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HYVNJORYRMZCPI-QLTSDVKISA-N CCCCCCN1C(=O)c2cccc3c(N4CCN(C(=O)/C(=N\OC)c5csc(N)n5)CC4)ccc(c23)C1=O chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +HNHLRCKDYBFJAQ-ONQIKCEGSA-N CCCCCCCCCCCCN1C(=O)c2cccc3c(N4CCN(C(=O)/C(=N\OC)c5csc(N)n5)CC4)ccc(c23)C1=O chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ADFLKINJJUOZOO-RRAHZORUSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CC#N)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 gram-positive +FKHOUYYZDBHICF-OOAXWGSJSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CC(=O)O)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +GWZCNNXTSPYTEG-HFTWOUSFSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(C2CC2)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PSVARGLWCZPXOG-WMMMYUQOSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(C2CCCC2)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MTRZITGLDNLCOI-QLTSDVKISA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(C2CCCCC2)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QAZZNBCVGDCALY-BWAHOGKJSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(O)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZEUKKVKPLAKUFD-XHPQRKPJSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(OC)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CPNNLAZILDXAJG-OOAXWGSJSA-N CCON1C(=O)c2cccc3c(N4CCN(C(=O)/C(=N\OC)c5csc(N)n5)CC4)ccc(c23)C1=O chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +LAXKRSFZUNCIPP-QLTSDVKISA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(Oc2ccccc2)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LXZBCPRDOVUIKI-ITYLOYPMSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(N)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +GPIKZLIBWFJJIH-RRAHZORUSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(NC(C)=O)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +AMHKJTMNSDUEKU-RRAHZORUSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(NCCO)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.5 [] [] ['Amino acids and Peptides'] gram-negative +KHEBWWOQPKRIFG-OOAXWGSJSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CCO)C3=O)CC1)c1csc(N)n1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +YXIJGXMMXCDPJY-HFTWOUSFSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +HXYSYLXYHLYTCS-HFTWOUSFSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CCC(=O)O)C3=O)CC1)c1csc(N)n1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +NURGQGCOEFLLOU-IADYIPOJSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(CCN(C)C)C3=O)CC1)c1csc(N)n1 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +OYAPAVVDMXJBGT-BRPDVVIDSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(n2cnnc2)C3=O)CC1)c1csc(N)n1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QHBQIUFZZUADGD-BRPDVVIDSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2nccs2)C3=O)CC1)c1csc(N)n1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BTVJVWGMGSXHDK-OFWBYEQRSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2ncc(C)s2)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LDGMKPFSNIYOBF-COEJQBHMSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2nnc(C)s2)C3=O)CC1)c1csc(N)n1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JWHHMULVTBVIHC-GIBOGKFOSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2nc4ccccc4s2)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CNUPSFPRUDAXBT-BCJTWVECSA-N CO/N=C(\C(=O)N1CCN(c2ccc3c4c(cccc24)C(=O)N(c2nc4ccccc4[nH]2)C3=O)CC1)c1csc(N)n1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +WPFCRDHLDVUVJO-XFBGTVEGSA-N Cc1c(Cl)c(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)c2cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)ccc2c1Cl chembl_34 5.0 4.5 5.0 [] [] ['Polyketides'] gram-positive +RGPYQSDFQFLOCA-XSUXDIDESA-N Cc1cc2c(c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c1)-c1cc3c(c(O)c1[C@@H](O)C2)C(=O)c1c(O)cc(O)cc1C3=O chembl_34 4.0 ['Angucyclines', 'Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BRIRTHDHCSCYFI-WONIAPNHSA-N C[C@H](Oc1ccc2ccc(/C=C/c3nn[nH]n3)c(C3CC3)c2c1)c1c(Cl)cccc1Cl chembl_34 6.0 [] [] [] gram-negative +CJFJGNGFFLNDIH-UHFFFAOYSA-N N#CCN(Cc1ccccc1)Cc1cc([N+](=O)[O-])c2cccnc2c1O chembl_34 9.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +KFIKPAUXDQJXEH-RNPORBBMSA-N Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1[C@H]3[C@H]1c2cc(O)cc(O)c2C(=O)c2c1cc1cc(O)cc(C)c1c2O chembl_34 6.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KFIKPAUXDQJXEH-UHFFFAOYSA-N Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3C1c2cc(O)cc(O)c2C(=O)c2c1cc1cc(O)cc(C)c1c2O chembl_34 6.0 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KFIKPAUXDQJXEH-LOYHVIPDSA-N Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1[C@@H]3[C@H]1c2cc(O)cc(O)c2C(=O)c2c1cc1cc(O)cc(C)c1c2O chembl_34 6.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KFIKPAUXDQJXEH-KYJUHHDHSA-N Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1[C@H]3[C@@H]1c2cc(O)cc(O)c2C(=O)c2c1cc1cc(O)cc(C)c1c2O chembl_34 6.0 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RZKZJERAFMFNMF-UHFFFAOYSA-N Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3=O chembl_34, spark 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FGPXSQKRTOPQKK-UHFFFAOYSA-N CC1=CC(O)=CC2C(=O)c3cc4cc(O)cc(O)c4c(O)c3C(=O)C12 chembl_34 6.0 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +LFEPELGUVVFXLF-IFBSSZOCSA-N CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FINGADBUNZWVLV-KVAOKYIVSA-N CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C/C=C(\C)C/C(C)=C/C=C/CC[C@H](C)CNC(=O)/C=C/C=C/[C@@H]2C)O[C@@H]1C chembl_34 7.0 6.0 5.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +HSUGJXHDBMHSEW-NQSMFHGCSA-N C/C1=C\C=C\CC[C@H](C)CNC(=O)/C=C/C=C/[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@H](N)[C@@H](C)O2)C/C=C(\C)C1 chembl_34 7.0 6.0 6.0 5.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YKJWZKVBQACITL-UHFFFAOYSA-N F[PH](F)(F)(F)(F)F.c1cnc2c(c1)ccc1cccnc12 chembl_34 6.0 6.5 6.0 [] [] ['Alkaloids'] gram-negative +IMJQVWNXOWQSPB-UHFFFAOYSA-N O=C(CCS)Nc1cccc(C(=O)O)c1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +CBJHFGQCHKNNJY-UHFFFAOYSA-N Brc1cccc2[nH]c3ccccc3c12 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PUXBGTOOZJQSKH-UHFFFAOYSA-N CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UJOBWOGCFQCDNV-UHFFFAOYSA-N c1ccc2c(c1)[nH]c1ccccc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VCDOOGZTWDOHEB-UHFFFAOYSA-N Brc1cccc2c1[nH]c1ccccc12 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LOQQFCPPDBFFSO-UHFFFAOYSA-N Clc1ccc2c(c1)[nH]c1ccccc12 chembl_34 4.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PJRGCJBBXGNEGD-UHFFFAOYSA-N Brc1ccc2c(c1)[nH]c1ccccc12 chembl_34 4.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LTBWKAYPXIIVPC-UHFFFAOYSA-N Brc1ccc2[nH]c3ccccc3c2c1 chembl_34 4.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OYIGWMXXIFYAGD-UHFFFAOYSA-N Ic1ccc2[nH]c3ccccc3c2c1 chembl_34 4.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IEUMYICVZHBVAV-UHFFFAOYSA-N Fc1ccc2[nH]c3ccccc3c2c1 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UEOHATPGKDSULR-UHFFFAOYSA-N Oc1cccc2[nH]c3ccccc3c12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QPTWWBLGJZWRAV-UHFFFAOYSA-N Brc1ccc2c(c1)[nH]c1cc(Br)ccc12 chembl_34 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FIHILUSWISKVSR-UHFFFAOYSA-N Brc1ccc2[nH]c3ccc(Br)cc3c2c1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YQKMWXHJSIEAEX-UHFFFAOYSA-N COc1ccc2[nH]c3ccc(OC)cc3c2c1 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YCZUWQOJQGCZKG-UHFFFAOYSA-N Nc1ccc2[nH]c3ccc(N)cc3c2c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BIMDTNQPZWJKPL-UHFFFAOYSA-N Clc1ccc2[nH]c3ccc(Cl)cc3c2c1 chembl_34 4.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JQMTYGWNQDJNAK-NGPNAVADSA-N CCCCCCc1ccc(-c2ccc(S(=O)(=NCCN)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@H]5C[C@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1 chembl_34 4.5 [] [] [] gram-negative +MHUQOHLYKPOTAM-AJRUUOQLSA-N CCCCCCCCCCCCS(=O)(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HJOUKJNFFLQXOG-BONJGOQBSA-N CCCCCCc1ccc(-c2ccc([S@](=N)(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@H]5C[C@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1 chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HJOUKJNFFLQXOG-RVRASAQNSA-N CCCCCCc1ccc(-c2ccc([S@@](=N)(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@H]5C[C@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1 chembl_34 5.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KMZBGEVCOYIAFI-ZEGGKSINSA-N C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34 5.0 ['Other indole diketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +DAKYNOMNFQGWOG-BQAYNRLHSA-N C[C@@H](O)[C@@H]1OC(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O chembl_34 4.0 ['Cyclopiazonic acid-tpye tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +KMZBGEVCOYIAFI-JCOFBHIZSA-N C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34 4.0 ['Other indole diketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VSYRHTLTZHXGJQ-CRKWGUQHSA-N C/C=C\c1ccccc1/C=C/C(=O)N[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)C(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](O)c2ccc(OC)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +YKQDZMUVVDYHHF-VXAMLRHJSA-N C/C=C\c1ccccc1C(O)CC(=O)N[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)C(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](O)c2ccc(OC)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +XNLIYTOABSHBHH-WPJQEAOASA-N C/C=C\c1ccccc1CCC(=O)N[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)C(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](O)c2ccc(OC)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +GHIFITRPODXZEX-RCBBPTIPSA-N CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(C)cc1 chembl_34 5.5 5.0 [] [] [] gram-positive +GJRCOAWVRKVOLT-LDCOFTPGSA-N CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1cccc(OC(F)(F)F)c1 chembl_34 6.0 5.5 [] [] [] gram-positive +VFSLFYZZCKIYOB-YYRKOSNBSA-N CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(Br)cc1F chembl_34 5.0 [] [] [] gram-negative +SGNCZKMBIMSTHT-WUKHSURWSA-N CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1cc(F)c(F)c(F)c1 chembl_34 5.0 [] [] [] gram-negative +YISZFYDHOPLJOY-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2ccc(C(F)(F)F)cc2)(Cc2ccc(C(F)(F)F)cc2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PVSCEFNMPHNBSH-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2ccc3ccccc3c2)(Cc2ccc3ccccc3c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YPOQKBYPCWWWAD-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2ccc(F)c3ccccc23)(Cc2ccc(F)c3ccccc23)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DMCDAYPFXOFOQP-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2ccc(Br)c(Cl)c2)(Cc2ccc(Br)c(Cl)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZNBQJCVEQVFXQC-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WEMVNCPXHCLDMG-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +AIHJPATXCABUGV-UHFFFAOYSA-N CC(C)(C)c1ccc(CC2(Cc3ccc(C(C)(C)C)cc3)C(=O)N(CCCCN)C(=O)N(CCCCN)C2=O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CNEISMXAMQCMIS-UHFFFAOYSA-N CC(C)(C)c1cc(CC2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(=O)N(CCCCN)C(=O)N(CCCCN)C2=O)cc(C(C)(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] [] gram-positive +KLTCMXGNQUWPAX-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2ccc(C(F)(F)F)cc2)(Cc2ccc(C(F)(F)F)cc2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OJISBCLSNJMDOD-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2ccc3ccccc3c2)(Cc2ccc3ccccc3c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WLNMPYOFLCMNDX-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2ccc(F)c3ccccc23)(Cc2ccc(F)c3ccccc23)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BGKPWPDOYDZTFI-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2ccc(Br)c(Cl)c2)(Cc2ccc(Br)c(Cl)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ZIOKRAXIBFXMBH-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RGELFQXIIOJMMA-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CTJNIHODVNKKAB-UHFFFAOYSA-N CC(C)(C)c1ccc(CC2(Cc3ccc(C(C)(C)C)cc3)C(=O)N(CCCCNC(=N)N)C(=O)N(CCCCNC(=N)N)C2=O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +RHBXUSDEGYSIKN-UHFFFAOYSA-N CC(C)(C)c1cc(CC2(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)C(=O)N(CCCCNC(=N)N)C(=O)N(CCCCNC(=N)N)C2=O)cc(C(C)(C)C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] [] gram-positive +XNJGYBRSWHQWIS-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O chembl_34 5.0 gram-negative +MOWKZTZWSIUIJU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21 chembl_34 5.0 gram-negative +WRWPIYBDUGRFNF-UHFFFAOYSA-N COC(=O)c1cn(C2CC2)c2cc(N3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O chembl_34 5.0 gram-negative +FWIJCTKMBHQAAP-UHFFFAOYSA-N CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21 chembl_34 5.0 gram-negative +DYISCQGYCQZUQD-UHFFFAOYSA-N COC(=O)c1cn(C2CC2)c2cc(N3CCN(CCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O chembl_34 5.0 gram-negative +JQJQNSMYWPGAEH-UHFFFAOYSA-N COC(=O)c1cn(C2CC2)c2cc(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O chembl_34 5.0 gram-negative +HQOUTIFIEFFMOQ-UHFFFAOYSA-N CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(CCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21 chembl_34 5.0 gram-negative +RXZUAHKUECCVAA-UHFFFAOYSA-N CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21 chembl_34 5.0 gram-negative +FPGSIIXNJWJWPZ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O chembl_34 5.0 gram-negative +ZZINTKDXKGOHBI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)c(F)cc2c1=O chembl_34 5.0 gram-negative +WAPDDKOKDWDMJL-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21 chembl_34 5.0 gram-negative +DVGKCRHXOLPLRC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21 chembl_34 5.0 gram-negative +APHNCOMGZZKBKY-RQJHMYQMSA-N COC1=CC(=O)[C@H]2O[C@H]2C1=O chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +YEOZDARBGCURFA-UHFFFAOYSA-N COc1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)n[nH]2)ccc1O chembl_34 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +XKAYJRXRYUMCRB-UHFFFAOYSA-N COc1cc(-c2cc(-c3ccc(C(C)(C)C)cc3)n[nH]2)ccc1O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XNRFWEBUZQVCNX-AWEZNQCLSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1cnccn1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HLPZBWGABBZXJX-ZDUSSCGKSA-N Cc1nc(Br)sc1C(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NRHALYRVDWFMON-LBPRGKRZSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1cnc(Br)s1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NITBDESKPPJNJY-AWEZNQCLSA-N Cc1ncsc1C(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KVKAIZHJZFGLEM-ZDUSSCGKSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1cncs1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SZVLIDFDDAAGFD-ZDUSSCGKSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1cnco1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QDJVUINYHZXGMP-AWEZNQCLSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1cccs1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZZZBIGSCWNSBML-HNNXBMFYSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccsc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WHFHQQIEEOIKAF-HNNXBMFYSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1cc[nH]c1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DAIFBKUCKCDBSK-KRWDZBQOSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZGLIUXMAOMHCAY-IBGZPJMESA-N Cc1ccc(CC(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AHIRTLCJRBSPIF-HNNXBMFYSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1cc2ncccc2o1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HPANZIGCRWXSKJ-MBIQTGHCSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C1CCCS1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PLHBTLVIYIYMSY-INIZCTEOSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C1CC=CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SXHUEBUADRLXNC-ZDUSSCGKSA-N CCC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BOIQBWJILAUBGI-AWEZNQCLSA-N CCCC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GBFDADFHLARIGV-AWEZNQCLSA-N CC(C)C(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MGNARYQXFCXLNZ-AWEZNQCLSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C1CC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WSWJDMMWZBJBNT-HNNXBMFYSA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C1CCC1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UIBPMHBQRUZGDA-LBPRGKRZSA-N NCC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SMMHRNRIUTYLBO-NRFANRHFSA-N O=C(Cc1cccc2ccccc12)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] [] [] gram-positive +LDYOLMNCRGUBJW-ZDUSSCGKSA-N NCCC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QJGVCNZVRFQHES-AWEZNQCLSA-N NCCCC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SEVRWFQTGSOTBS-UHFFFAOYSA-N COc1cc(CC2C(=O)C(C)C(=O)C(C)C2=O)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 gram-negative +CRLQYCMMKSTDTP-UHFFFAOYSA-N COc1cc(C=C(C#N)C#N)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-] chembl_34 4.0 gram-negative +XUTCQHNQUREIIB-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(=CCN)CC3)c12 chembl_34 6.5 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +XFIGZJMJJGJBED-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(=C(C)CN)CC3)c12 chembl_34 7.0 6.5 [] [] ['Alkaloids'] gram-positive +YJHSGFRVFAUWGV-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(=C(F)CN)CC3)c12 chembl_34 8.0 6.5 [] [] ['Alkaloids'] gram-positive +WUKWZMALCNEIIF-VBKFSLOCSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC/C(=C(/F)CN)C3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +WUKWZMALCNEIIF-FOWTUZBSSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC/C(=C(\F)CN)C3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +NDPMMGPUDNAGAX-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=CCN)C3)c12 chembl_34 6.5 5.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IAMLJLCHDDELOT-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(F)CN)C3)c12 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +ACMIJDVJWLMBCX-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4CCNC4C3)c12 chembl_34 8.0 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OUFIWSQTBSCHGX-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)c(F)c4c23)C1 chembl_34 7.0 5.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YLZGNCDQEWXNDV-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(C#N)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 6.0 6.0 gram-positive +GBNWCDNNDZTUSL-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(N)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DHFVJGZRLATVEI-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Oc3ccc4c(c3)C(=O)NC4)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 6.5 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RZJXUFPBIVCYEB-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Sc3ccc(Br)cn3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 6.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NJBVGFZINYQTNY-UHFFFAOYSA-N CCC(=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1)C(C)N chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NQXQHMHDFRJOPJ-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Sc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 8.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +RTZZHOQGRABKIG-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(Cl)CN)C3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +KPDRPMYWWRCJIC-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(Br)CN)C3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +IZKNLEYOVITWGM-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(C)CN)C3)c12 chembl_34 6.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +WPFBXBSQKOEROR-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(CN)C(C)C)C3)c12 chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +PERDLRSXOLOKKO-UHFFFAOYSA-N CCCC(CN)=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ZBJXHJWNJSROCQ-UHFFFAOYSA-N C=CCC(CN)=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +BNXSDYSUOPKMII-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=CC(C)N)C3)c12 chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +PAMTZCQKOVUNOU-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(C)C(C)N)C3)c12 chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +UPKWEBQBHXJATH-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Oc3cnc(C4CC4)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 8.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +ZGHWWPGECGKSBN-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Oc3cnc(CO)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 6.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +WYPNEVJSSFIDEP-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Oc3cnc(C(C)O)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +MJCLIIUDAHIGML-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=CC(C)O)C3)c12 chembl_34 6.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +WYCLAAGOILQKMR-UHFFFAOYSA-N CCC(CO)=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +RZFPGPDYGRECOH-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(CO)C(C)C)C3)c12 chembl_34 6.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +GHWXWAHZNMFONL-UHFFFAOYSA-N CCC(CO)=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)c(F)c4c23)C1 chembl_34 5.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +RRQKTYQZQKIHQZ-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Oc3cnc(C(C)(C)O)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +VALHHENSOLOMAJ-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Oc3cnc4ccnn4c3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +KJCITVRRPAZBCD-UHFFFAOYSA-N CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(C)CO)C3)c12 chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +DLGMVKDCPVVQJQ-UHFFFAOYSA-N CCC(CN)=C1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)cc4c23)C1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +WPQOVUJKYMOEFK-LBPRGKRZSA-N COc1c(O)c2c3c(c1OC)CCN[C@H]3Cc1cc3c(cc1-2)OCO3 chembl_34 4.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +CFLRXCPUZJBXGP-ZDUSSCGKSA-N COC(=O)N1CCc2c(OC)c(OC)c(O)c3c2[C@@H]1Cc1cc2c(cc1-3)OCO2 chembl_34 4.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +KMUJCASNYQUVOV-YDALLXLXSA-N COc1c(O)c2c3c(c1OC)CCN[C@H]3Cc1cc3c(cc1-2)OCO3.Cl chembl_34 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +QHEDDTXFYBSAHO-UHFFFAOYSA-N C=CC(C)(C)C1C(=O)CC(c2ccccc2)OC1OC chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] acid-fast +HZHQNYBLKWVCSG-UHFFFAOYSA-N NC1=C(NC(=O)Cn2cc(CC3CCCCC3)nn2)C(=O)c2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XFURWVQUXAJRHE-UHFFFAOYSA-N NC1=C(NC(=O)Cn2cc(CCBr)nn2)C(=O)c2ccccc2C1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CVRXLMUYFMERMJ-UHFFFAOYSA-N c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PSQDWGZQPRUXIS-UHFFFAOYSA-N CC(C(=O)NC(Cc1ccccc1)C(=O)N(C)C(C)C(=O)NC(Cc1ccccc1)C(N)=O)N(C)C(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1 chembl_34 7.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CQPTUBGNXOOYLY-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCc1ccccc1 chembl_34 7.0 gram-negative +XORPQDUWRNXLKT-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCc1cccc(F)c1 chembl_34 7.0 gram-negative +MLPGTLDAKXDNNX-UHFFFAOYSA-N CS/C(=N\C#N)NCCSCc1cccc(F)c1 chembl_34 7.0 gram-negative +BBQXJWALOWPPOB-UHFFFAOYSA-N NCCSCc1cccc(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +WYBAWWLWUWIBFH-UHFFFAOYSA-N N=C(N)NCCSCc1cccc(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +OSZAMVBDOCNPET-UHFFFAOYSA-N Fc1cccc(CSCCNc2ncccn2)c1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +MATCNFJVWIOKTC-UHFFFAOYSA-N CN/C(=N\C#N)NCCOCc1cccc(F)c1 chembl_34 7.0 gram-negative +OBJPVFFVHVLSJY-UHFFFAOYSA-N CN/C(=N\C#N)NCCc1cccc(F)c1 chembl_34 7.0 gram-negative +NVUVOMFOXKFMRL-UHFFFAOYSA-N CN/C(=N\C#N)NCCCc1cccc(F)c1 chembl_34 7.0 gram-negative +OMAMRWWZIGVVSZ-UHFFFAOYSA-N CN/C(=N\C#N)NCCCCc1cccc(F)c1 chembl_34 8.0 gram-negative +AJGWHQDEHLQXNO-UHFFFAOYSA-N CN/C(=N\C#N)NCCCCCc1cccc(F)c1 chembl_34 8.0 gram-negative +PPAMPNPGIMMESH-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCCc1cccc(F)c1 chembl_34 8.0 gram-negative +YCDKYUZFHGRHIL-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCc1ccccc1F chembl_34 7.0 gram-negative +DGZPXSYLNKZHSO-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCc1ccc(F)cc1 chembl_34 7.0 gram-negative +SDZIDMOMJLUOPK-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCc1cc(F)cc(F)c1 chembl_34 7.0 gram-negative +RBKGEWSSWNMDNB-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCc1ccc(F)c(F)c1 chembl_34 7.0 gram-negative +WCKMXKMMEDJSGC-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCc1cccc(C(F)(F)F)c1 chembl_34 7.0 gram-negative +LTRLGXLECDBPKN-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCc1cccc([N+](=O)[O-])c1 chembl_34 7.0 gram-negative +YKTXDJNCXWZRSX-UHFFFAOYSA-N CN/C(=N\C#N)NCCSCc1cccc(OC)c1 chembl_34 7.0 gram-negative +UFCBJFWVUJHBPA-UHFFFAOYSA-N Cc1ccc(C2CCC3=C(O2)c2ccccc2C(=O)C3=O)cc1 chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +USEKRKPHDCIWDN-UHFFFAOYSA-N Cc1ccc(C2CC(c3ccccc3)C3=C(O2)c2ccccc2C(=O)C3=O)cc1 chembl_34 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +XUGUBVAGWOTZPF-UHFFFAOYSA-N O=C1C(=O)c2ccccc2C2=C1CCC(c1ccccc1)O2 chembl_34 6.0 [] ['Naphthalenes'] ['Polyketides'] acid-fast +VURBCFFCSJVFQK-UHFFFAOYSA-N Cc1ccccc1-c1nc2c([nH]1)c1c(c3ccccc32)OC(C)(C)CC1 chembl_34 6.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AJIUOIIEAFPVBM-UHFFFAOYSA-N COc1ccccc1-c1nc2c([nH]1)c1c(c3ccccc32)OC(C)(C)CC1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XOTDOYVORUHMJK-UHFFFAOYSA-N CC1(C)CCc2c(c3ccccc3c3nc(-c4cccc(Br)c4)[nH]c23)O1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +GEDGXDYXRDGMGQ-UHFFFAOYSA-N CC1(C)CCc2c(c3ccccc3c3nc(-c4cccc(F)c4)[nH]c23)O1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IVNNIGUYKBZCMI-UHFFFAOYSA-N CC1(C)CCc2c(c3ccccc3c3nc(-c4cccc(C(F)(F)F)c4)[nH]c23)O1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VAICBNSLANSKSF-UHFFFAOYSA-N CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)C1N=[N+]=[N-] chembl_34 5.0 acid-fast +GHHJKGHZKBLENT-UHFFFAOYSA-N Cc1ccc(-c2nc3c([nH]2)c2c(c4ccccc43)OC(C)(C)CC2)cc1 chembl_34 5.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XJQANOXEXMZCLB-UHFFFAOYSA-N CC1(C)CCc2c(c3ccccc3c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c23)O1 chembl_34 6.0 acid-fast +KHPUEYZUOUVPQB-UHFFFAOYSA-N CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(C2(O)CCCCC2)nn1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PCTVDKJFHGPNDH-AIQVGRLESA-N CO/C1=C/C[C@H]2[C@@H]([C@@H](C)/C=C\C=C(C)C)CC[C@]2(C)C[C@H]2[C@@H]1C(=O)C[C@@]2(C)O chembl_34 6.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] acid-fast +TXEVVAPERSDMTN-KAKRINCYSA-N CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@@H]12 chembl_34 5.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] acid-fast +RKNMPQSLAZUFIT-IGPSIJAESA-N CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@@H]3/C(C=O)=C\C[C@@H]12 chembl_34 5.0 ['Ophiobolane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] acid-fast +VNFKNGLLVFNNAJ-CZLXEKCWSA-N C=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C2 chembl_34 7.0 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +UTFCQSNTRJJDCY-JXMROGBWSA-N COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/N1CCCCC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FBLPQCAQRNSVHB-UHFFFAOYSA-N CCc1cncnc1N1CCN(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HINJNZFCMLSBCI-PKOBYXMFSA-N CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +DOCNTYQTHUYPSF-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)N2N=Cc3cc(C)oc3B2O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +LMCLDAXBNNKOES-UHFFFAOYSA-N O=C(c1ccncc1)N1N=Cc2ccccc2B1OB1c2ccccc2C=NN1C(=O)c1ccncc1 chembl_34 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BRIKFWFHTMPSRH-UHFFFAOYSA-N CC1=NN2B(OB3c4ccccc4C(C)=NN3C2=O)c2ccccc21 chembl_34 4.0 [] [] [] gram-negative +CNLKBXXRSGCDQQ-UHFFFAOYSA-N NC(=O)N1N=Cc2ccccc2B1O chembl_34 5.0 6.0 [] [] ['Alkaloids'] acid-fast +TVUCBNKINJLIPR-UHFFFAOYSA-N NC(=S)N1N=Cc2ccccc2B1O chembl_34 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +NWEVGXOPORMXMR-UHFFFAOYSA-N O=C1Nc2ccccc2B(O)N1c1ccccc1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YKLPDLQGJQDBCH-UHFFFAOYSA-N OB1c2ccccc2NC(=S)N1c1ccccc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SKKIPOKVGLSFQX-UHFFFAOYSA-N COc1ccc([N+]2=C(c3ccccc3)C=C(C(Cl)(Cl)Cl)O[B-]2(F)F)cc1 chembl_34 7.0 fungi +JIJHGGOALNSRHB-UHFFFAOYSA-N O=[N+]([O-])c1ccc([N+]2=C(c3ccccc3)C=C(C(Cl)(Cl)Cl)O[B-]2(F)F)cc1 chembl_34 7.0 fungi +DADYQGIQOBJGIW-HNCPQSOCSA-N Cl.NC[C@H]1OB(O)c2c(OCCCO)cccc21 chembl_34, coadd_03_01-02-2020 5.0 6.0 [] [] [] gram-negative +FYHCZFHPLJMBAX-OGFXRTJISA-N Cl.NC[C@H]1OB(O)c2c1ccc1c2OCO1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BCFNQAPMMZPFKW-XNMUTYRYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC(=O)NC[C@H]2OB(O)c3ccccc32)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XDIQQVWIPHVRHY-OERDZRTKSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cccc4c3B(O)OC4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 2.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +CPFOPTRBUSZSOE-UHFFFAOYSA-N OB1OC(N2CCN(c3ccc(F)cc3)CC2)c2ccccc21 chembl_34 1.0 [] [] ['Alkaloids'] fungi +JZFUZFHNCJBRHE-XVDCWPJCSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CCc3ccc4c(c3)OB(O)C4)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +JJRTXDWRSJZLAP-VIRRUQOTSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NS(=O)(=O)c3ccc4c(c3)OB(O)C4)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O chembl_34 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +FEBZPRHALWXCPZ-UHFFFAOYSA-N Clc1ccc(-c2noc3c2COB(c2cccc(Br)c2)OC3)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CFMAZJKFRSZXIF-UHFFFAOYSA-N Clc1ccc(-c2noc3c2COB(c2ccc(Br)cc2)OC3)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KZMWNWHPQYHFGI-UHFFFAOYSA-N CCCCCCc1c(O)c(Cl)cc2c1OC1(C2=O)C(Cl)=C(Cl)C(=O)N1C chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +ILVWVYRWEQPVBV-UHFFFAOYSA-N CCCCCCc1c(O)c(Cl)cc2c1OC1(C2=O)C(Cl)=C(Cl)C(=O)N1CCCCCC chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +SDQARKYNVLSKQD-UHFFFAOYSA-N CCCCCCCCCCCCN1C(=O)C(Cl)=C(Cl)C12Oc1c(cc(Cl)c(O)c1CCCCCC)C2=O chembl_34 5.0 [] [] ['Polyketides'] gram-positive +MDBQKGLULMILNX-UHFFFAOYSA-N C=CCN1C(=O)C(Cl)=C(Cl)C12Oc1c(cc(Cl)c(O)c1CCCCCC)C2=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +MVSFARODRYGSOQ-UHFFFAOYSA-N CCCCCCc1c(O)c(Cl)cc2c1OC1(C2=O)C(Cl)=C(Cl)C(=O)N1Cc1ccccc1 chembl_34 6.0 [] [] [] gram-positive +LBALBIGRINGDEV-UHFFFAOYSA-N CCCCCCc1c(O)c(Cl)cc2c1OC1(C2=O)C(Cl)=C(Cl)C(=O)N1Cc1ccc(C(F)(F)F)cc1 chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +ZFCWDVKMOCLZPC-UHFFFAOYSA-N CCCCCCc1c(O)c(Cl)cc2c1OC1(C2=O)C(Cl)=C(Cl)C(=O)N1Cc1ccc(C)cc1 chembl_34 6.0 [] [] [] gram-positive +BIERBILOJYQICF-UHFFFAOYSA-N CCCCCCc1c(O)c(Cl)cc2c1OC1(C2=O)C(Cl)=C(Cl)C(=O)N1CCc1ccccc1 chembl_34 6.0 [] [] [] gram-positive +XFKGAORVULSAGN-UHFFFAOYSA-N CCCCCCN1C(=O)C(Cl)=C(Cl)C12Oc1c(cc(Cl)c(O)c1C)C2=O chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +UJCQQSFINJLNMR-UHFFFAOYSA-N CCCCCCCCCCCCN1C(=O)C(Cl)=C(Cl)C12Oc1c(cc(Cl)c(O)c1C)C2=O chembl_34 6.0 [] [] [] gram-positive +QTSAEVSFUSXQOA-UHFFFAOYSA-N Cc1c(O)c(Cl)cc2c1OC1(C2=O)C(Cl)=C(Cl)C(=O)N1Cc1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] [] [] gram-positive +XREFSNXRAXENMS-UHFFFAOYSA-N Cc1c(O)c(Cl)cc2c1OC1(C2=O)C(Cl)=C(Cl)C(=O)N1Cc1ccccc1 chembl_34 4.0 [] [] [] gram-positive +LEMDXUPINGHZLG-VPMLGOHMSA-M CCCCCCn1c[n+](CCCCCC)c2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2.[I-] chembl_34 6.0 5.0 6.0 fungi +ZVTVDOHNUFSQLM-DMIUZESZSA-M CCCCCCCn1c[n+](CCCCCCC)c2c1[C@@]1(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2.[I-] chembl_34 6.0 5.0 6.0 fungi +BFQJNBYULGPUSJ-XFANWCRPSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1CCCCn2nncc2-c2cc3cc(c2OC)-c2cnnn2CCCC[C@@H]2NC(=O)[C@@H](C/C=C/Cc4ccccc4NC2=O)NC(=O)[C@@H]3NC(=O)[C@H](C)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JPVKKRLPEGIRHK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)cc21 chembl_34 5.0 4.5 6.0 [] [] ['Alkaloids'] fungi +WNLLMDPBXFOPPO-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nccc(C)n4)CC3)cc21 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +VGOZDZHLBLXKKR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nccc(N)n4)CC3)cc21 chembl_34 6.0 5.5 6.0 [] [] ['Alkaloids'] fungi +AFHPMCQGAOJIPQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncc(C)cn4)CC3)cc21 chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +ZMMIXDJPDKARFX-UHFFFAOYSA-N CCc1cnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)nc1 chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +KWBLHYAZNIUQHW-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncc(OC)cn4)CC3)cc21 chembl_34 6.0 4.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +VUWQOJGBNMWRFE-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncc(F)cn4)CC3)cc21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CDLUFWHQNWUJNF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncc(Br)cn4)CC3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NIGRWIANUIDBDG-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 6.0 [] [] ['Alkaloids'] fungi +YXLWDXZRDNSTPN-UHFFFAOYSA-N Cc1ccnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CTFFCJRSGHHCJV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nccc(C(F)(F)F)n4)CC3)c(F)cc2c1=O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HPBOMPOPAVTPPR-UHFFFAOYSA-N Cc1cnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QIMJTFXVJMTQEM-UHFFFAOYSA-N CCc1cnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc1 chembl_34 4.0 4.5 6.0 [] [] ['Alkaloids'] fungi +SJJDMXRZUFSZQX-UHFFFAOYSA-N COc1cnc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nc1 chembl_34 4.0 4.5 6.0 [] [] ['Alkaloids'] fungi +ICTNYWGGUPZGAK-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncc(F)cn4)CC3)c(F)cc2c1=O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +UTSQNJSOQRJFHM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncc(Br)cn4)CC3)c(F)cc2c1=O chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DWRFRVIYLMGAJG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nccc(C(F)(F)F)n4)CC3)cc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ADFCQWZHKCXPAJ-GFCCVEGCSA-N Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1 chembl_34 4.0 4.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BXUZHRKORIBRMQ-LLVKDONJSA-N Oc1ccc2c(c1)OC[C@H](c1ccc(O)c(O)c1)C2 chembl_34 4.0 3.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NLIIKGCVOJPMQB-LLVKDONJSA-N Oc1ccc([C@H]2COc3cc(O)c(O)cc3C2)cc1 chembl_34 4.0 4.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DGAXVGSPAYDLEG-SNVBAGLBSA-N Oc1ccc([C@H]2COc3cc(O)c(O)cc3C2)cc1O chembl_34 4.0 4.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VESNJOQCJLQZSK-UHFFFAOYSA-N O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GVBJKUTXUUVCHY-ZHACJKMWSA-N O=C(O)c1cc(-c2ccc(/C=C/c3ccccc3)cc2)nc2ccccc12 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ABDZVRIUTUURSG-UHFFFAOYSA-N Cl.NCC(NC(=O)c1cccc(-c2cccs2)c1)c1ccc(O)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IALNYSKFZQCGSB-BDQAORGHSA-N Cl.NC[C@H](NC(=O)c1cccc(-c2ccccc2C(F)(F)F)c1)c1ccccc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CAIRLZNPHKPHQM-BDQAORGHSA-N CCOc1cccc(-c2cccc(C(=O)N[C@@H](CN)c3ccccc3)c2)c1F.Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +AYFAKAKMDKROMA-BOXHHOBZSA-N CCOc1cc(-c2cccc(C(=O)N[C@@H](CN)c3ccccc3)c2)ccc1F.Cl chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CGNQKALRBYOUGQ-UHFFFAOYSA-N COc1ccccc1-c1cccc(C(=O)NC(CN)c2cccc(O)c2)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GNTVWGDQPXCYBV-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3ccccc23)O1 chembl_34 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RPLLAXTXYOESKS-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(F)c23)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YMXVJMTTWGZCKW-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(Cl)c23)O1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +SWGVPIMBNOQGTM-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(O)c23)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SGFFGZXWDBDRPB-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3ccc(F)cc23)O1 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HZVBGWXSHMZSJV-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3ccc(Br)cc23)O1 chembl_34 4.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GWHYWVDAVIKBLO-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cc(F)ccc23)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHWJBFUJMWIZGG-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cc(Br)ccc23)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SGEINBONBOXGSJ-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cc(C)ccc23)O1 chembl_34 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DXPIOIKBJKDPDP-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3c(F)cccc23)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PSNHRSROQMUAND-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(Br)c23)O1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SAVVFPXZFDVWPD-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(C)c23)O1 chembl_34 6.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UKHKMSKECJRVCT-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(OC)c23)O1 chembl_34 4.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YIJVTXDYTPYXDS-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(N4CCCCC4)c23)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XJIBOCSMIKGCQJ-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(N4CCCC4)c23)O1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KNVONQWOADXPQS-UHFFFAOYSA-N CCN(CC)c1cccc2[nH]cc(C(C)C3OC(NC)=NC3=O)c12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LNAVOACFLBACSL-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3ccccc23)S1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HPXOHXLHDSSYGA-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(F)c23)S1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YQZOEEXOWJWJKY-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(Cl)c23)S1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GSJHSTXIKYHIDZ-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(Br)c23)S1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WDDVNSCTTLXRLY-UHFFFAOYSA-N CNC1=NC(=O)C(C(C)c2c[nH]c3cccc(C)c23)S1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JMQXZRUQJGJVSC-UHFFFAOYSA-N CC(c1c[nH]c2ccccc12)C1OC(N)=NC1=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VGAGUOKMBJDISE-UHFFFAOYSA-N CC(c1c[nH]c2cccc(F)c12)C1OC(N)=NC1=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTSLEKLTZLRQOY-UHFFFAOYSA-N CC(c1c[nH]c2ccccc12)C1SC(N)=NC1=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PIPIYIKOVJYZPT-UHFFFAOYSA-N CC(c1c[nH]c2cccc(F)c12)C1SC(N)=NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RPLLAXTXYOESKS-KRTXAFLBSA-N CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3cccc(F)c23)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YMXVJMTTWGZCKW-KRTXAFLBSA-N CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3cccc(Cl)c23)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YMXVJMTTWGZCKW-JVXZTZIISA-N CNC1=NC(=O)[C@@H]([C@@H](C)c2c[nH]c3cccc(Cl)c23)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PSNHRSROQMUAND-KRTXAFLBSA-N CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3cccc(Br)c23)O1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SAVVFPXZFDVWPD-RNCFNFMXSA-N CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3cccc(C)c23)O1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GWHYWVDAVIKBLO-KRTXAFLBSA-N CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3cc(F)ccc23)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DXPIOIKBJKDPDP-KRTXAFLBSA-N CNC1=NC(=O)[C@H]([C@H](C)c2c[nH]c3c(F)cccc23)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PSNHRSROQMUAND-JVXZTZIISA-N CNC1=NC(=O)[C@@H]([C@@H](C)c2c[nH]c3cccc(Br)c23)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DXPIOIKBJKDPDP-JVXZTZIISA-N CNC1=NC(=O)[C@@H]([C@@H](C)c2c[nH]c3c(F)cccc23)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZVFZMVMVGOTIEZ-UHFFFAOYSA-N Cc1cccc(Cn2ccn3cc([N+](=O)[O-])nc3c2=O)c1 chembl_34 7.0 acid-fast +ZEYGSIVIICIGSA-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cccc(C(F)(F)F)c1 chembl_34 7.0 acid-fast +RPXOFIDRDUYBIR-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1 chembl_34 5.0 acid-fast +ZIFZIVXYCRDNCH-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(-c2cccc(OC(F)(F)F)c2)nc1 chembl_34 5.0 acid-fast +NBNVTMJQBLRACN-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cncc(-c2ccc(OC(F)(F)F)cc2)c1 chembl_34 7.0 acid-fast +JHZLIQJOZAJHNA-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cncc(-c2cccc(OC(F)(F)F)c2)c1 chembl_34 6.0 acid-fast +DHIUXYQPCMDTHD-UHFFFAOYSA-N O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(N2CCCCC2)cc1 chembl_34 5.5 acid-fast +GKEONZHOVLVFMF-UHFFFAOYSA-N Cc1cn2cc([N+](=O)[O-])nc2c(=O)n1Cc1ccc(OC(F)(F)F)cc1 chembl_34 5.0 acid-fast +JGNVHLGXLFLFJY-UHFFFAOYSA-N Cl.Cl.N=C(N)c1ccc(NC(=O)CCC(=O)Nc2ccc(N)cc2)cc1 chembl_34 4.0 [] [] [] gram-negative +LTQSRKJDYGHAKS-UHFFFAOYSA-N Cl.Cl.Nc1ccc(NC(=O)CCC(=O)Nc2ccc(N)cc2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LKBMCMOAOWVLIM-UHFFFAOYSA-N Cl.Cl.N=C(N)c1ccc(NC(=O)CCC(=O)Nc2ccc(C(=N)N)cc2)cc1 chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +LGHWUJSYJXOVSC-UHFFFAOYSA-N Cl.Cl.N=C(N)Nc1ccc(NC(=O)CCC(=O)Nc2ccc(NC(=N)N)cc2)cc1 chembl_34 4.0 [] [] [] gram-negative +LRLONMXPBNNAGY-HTQBALKISA-N CCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +PYMQITWVQZOTPU-CKEONBFSSA-N CCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +JOHKOUXKYUIJIX-RNXIOFSVSA-N CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +KEEJMJGTICFIOC-YSERDQPLSA-N CCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 4.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +KOGFEXOTKSZUIB-ZGYCIFBLSA-N CCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 4.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +NECBPCPUDPTEKR-CVQZDTNASA-N CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +BXRIKKZRZRDAAW-AAUOZELJSA-N CCCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)O[C@@H]1C chembl_34 4.5 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +HKIMFEBNRXPJIJ-RPXMXPTCSA-N CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)O[C@@H]1C chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +RBQRVVWSITWYMM-OJBQNMRPSA-N CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +RYMHJXPFSYPWSF-UDRNWSNWSA-N CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)O[C@@H]1C chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +DXQNHGBLONWLIW-YWQBWBKOSA-N CCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)O[C@@H]1C chembl_34 4.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +SMOLFABLPUHOMA-GVXUZHFBSA-N CCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)O[C@@H]1C chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BZOFXDHAZPADPA-XIFZQCGFSA-N CCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)O[C@@H]1C chembl_34 4.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UYIKBUVLJINGLU-IDCJSXRESA-N CCCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)O[C@@H]1C chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +OWKIFOKNQFRVDF-WHBZNYNFSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CC(N)=O)[C@@H](C)OC(=O)[C@H](CO)NC(=O)CNC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +MIEIFIDOYVBWOH-DJKLEFHMSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(C)=O)[C@@H](C)OC(=O)[C@H](CO)NC(=O)CNC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +GKUWJBWLVNXKHE-AIFAVVGWSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCCN)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CO)NC(C)=O)[C@@H](C)OC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +RBLLCVINIJXCDJ-UHFFFAOYSA-N Cl.O=C(COc1ccc(-c2nc3ccc(C4=NCCCN4)cc3s2)cc1)c1ccccc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +VIAKDSJDQXORTC-UHFFFAOYSA-N Cl.O=C(COc1ccc(-c2nc3ccc(C4=NCCCN4)cc3s2)cc1F)c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +MFVYERXXGCTQPB-UHFFFAOYSA-N Cl.Fc1cc(-c2nc3ccc(C4=NCCCN4)cc3s2)ccc1OCc1c[nH]nn1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UXXYEOXFMHYNAI-UHFFFAOYSA-N Cl.c1ccc(Cn2cc(COc3ccc(-c4nc5ccc(C6=NCCCN6)cc5s4)cc3)nn2)cc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +DQEMMQQFMXVPLO-UHFFFAOYSA-N COc1cc(-c2nc3ccc(C4=NCCCN4)cc3s2)ccc1OCc1cn(Cc2ccccc2)nn1.Cl chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +LDHFSNHIPHKULH-UHFFFAOYSA-N COc1cc(-c2nc3ccc(C4=NCCCN4)cc3s2)ccc1OCc1ccccn1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SWKJINSEBYGFEH-UHFFFAOYSA-N Cl.c1cc(-c2nc3ccc(C4=NCCCN4)cc3s2)ccc1OCc1c[nH]nn1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +XOHNTGAKVGDXDE-UHFFFAOYSA-N COc1cc(-c2nc3ccc(C4=NCCCN4)cc3s2)ccc1OCc1c[nH]nn1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MNIGQCUHLBSMOI-ZLYISBLMSA-N FS(F)(F)(F)(F)c1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@H](c1c[nH]cn1)N2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BTMZQNTYQULDSS-KROWVVRQSA-N FC(F)(F)c1n[nH]cc1[C@@H]1Nc2ccc(S(F)(F)(F)(F)F)cc2[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PDNSGCLCCDLKRS-ZLYISBLMSA-N FS(F)(F)(F)(F)c1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@H](c1cn[nH]c1)N2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GDMUFWJUSHYEKA-ALUGONPKSA-N O=C(O)c1ccc([C@@H]2Nc3ccc(S(F)(F)(F)(F)F)cc3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VPBCDARWSCYQDQ-KROWVVRQSA-N FC(F)(F)Oc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@H](c1c[nH]nc1C(F)(F)F)N2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BYXLRDJYOSEADO-KROWVVRQSA-N FC(F)(F)Sc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@H](c1c[nH]nc1C(F)(F)F)N2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LMUJGNQXOXWAMU-KROWVVRQSA-N FC(F)(F)c1ccc2c(c1)N[C@@H](c1c[nH]nc1C(F)(F)F)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +RLDZSAZWFFEMQO-BDAKNGLRSA-N FC(F)(F)c1n[nH]cc1-c1nc2ccc(S(F)(F)(F)(F)F)cc2c2c1[C@H]1CC[C@@H]2C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XKODIEHOMXHQPX-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccccc2)cc1 chembl_34 5.0 [] [] [] gram-positive +GYHZXDCFGXEADN-UHFFFAOYSA-N CC(C)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1 chembl_34 6.0 [] [] [] gram-positive +BVNWCIOJXWIUOE-UHFFFAOYSA-N CC(C)(C)c1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1 chembl_34 6.0 [] [] [] gram-positive +OQEAOAUJEUZCLR-UHFFFAOYSA-N COc1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +KBDJEBYEFVVYFO-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(Oc3ccccc3)cc2)cc1 chembl_34 6.0 [] [] [] gram-positive +VVFUVCUNPQUYMO-UHFFFAOYSA-N CSc1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +UZUUUVZINGVROT-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2cccc(F)c2)cc1 chembl_34 5.0 [] [] [] gram-positive +AOLXIIPEONUMSQ-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(F)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +IDGCNBZYNDFPQP-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +OKBPEFJBARSLNQ-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2cccc(Br)c2)cc1 chembl_34 5.0 [] [] [] gram-positive +PGHODURMMWIPBO-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(Br)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +ZWCPARSRMIACKX-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(C(F)(F)F)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +FVDJKMOTSQROSE-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc([N+](=O)[O-])cc2)cc1 chembl_34 5.0 gram-positive +HDVHEECJGJDJLC-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(F)c(F)c2)cc1 chembl_34 5.0 [] [] [] gram-positive +YUPJIFOWFABVFW-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(Cl)c(Cl)c2)cc1 chembl_34 6.0 [] [] [] gram-positive +RQOJKVJWNXSZGH-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2cccc(Cl)c2F)cc1 chembl_34 5.0 [] [] [] gram-positive +NOTJCFYIQQUBAE-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(F)c(Cl)c2)cc1 chembl_34 5.0 [] [] [] gram-positive +PJBXYSHSPAMOQB-UHFFFAOYSA-N Cc1cc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)ccc1F chembl_34 5.0 [] [] [] gram-positive +UVHPIQQIVIYTSP-UHFFFAOYSA-N Cc1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1Cl chembl_34 6.0 [] [] [] gram-positive +NAHRJMVQHFPVQZ-UHFFFAOYSA-N Cc1cc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)ccc1Br chembl_34 6.0 [] [] [] gram-positive +PANPBRBCWDJJMJ-UHFFFAOYSA-N COc1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FYANBSPNBNLGKM-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(Br)c(C(F)(F)F)c2)cc1 chembl_34 5.0 [] [] [] gram-positive +FHMOLZIIVMTEOJ-UHFFFAOYSA-N CN1CCN(c2ccc(NCc3cn(-c4ccc(C(F)(F)F)cc4)nc3-c3ccc(C(=O)O)cc3)cc2C(F)(F)F)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XIFHKZORNCYTHX-UHFFFAOYSA-N O=C(O)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)cc2CNc2ccc(F)c([N+](=O)[O-])c2)cc1 chembl_34 5.0 gram-positive +LNEPOXFFQSENCJ-UHFFFAOYSA-N O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +XDFPJEPCZSJPQC-UHFFFAOYSA-N O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +JJNHTXUTHLHINR-UHFFFAOYSA-N O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +BURCUJYAYFUDGS-UHFFFAOYSA-N O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(Br)cc1 chembl_34 5.0 [] [] [] acid-fast +IZGZADRFKHDVHC-UHFFFAOYSA-N O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +RKLNONIVDFXQRX-UHFFFAOYSA-N O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 chembl_34 4.0 5.0 [] [] [] acid-fast +QVQDKTZPRPEQHB-UHFFFAOYSA-N O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] [] fungi +WYMYKSQYENQHMB-UHFFFAOYSA-N O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccccc1 chembl_34 4.0 5.0 [] [] [] acid-fast +BYMJYHDRJJTMNY-ZMGDHXSFSA-N CC(O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)[C@H](OC(=O)Cc1ccccc1)[C@@H](C)C(=O)O chembl_34 4.0 5.0 ['Antimycins'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +IREJNZDPWSTQDX-BBRAWOGSSA-N CCCC(CC)COC(=O)CC(=O)OC1CC(O)CC(O)CC(O)/C(C)=C/C=C/C(C)C(C(C)CCC/C=C/CCCN/C(N)=N/C)OC(=O)/C(C)=C/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(C1)CC(O)C2O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +XEFFZMUHMATOEB-WUSSNQPYSA-N CCCC(CC)COC(=O)CC(=O)OC1CC(O)CC(O)CC(O)/C(C)=C/C=C/C(C)C(C(C)CCC/C=C/CCCN/C(=N/C)NC)OC(=O)/C(C)=C/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(C1)CC(O)C2O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +ULHJRSBSTUGEPH-DZBKETHKSA-N C/N=C(\NC)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](O)C[C@H](OC(=O)CC(=O)O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/[C@H]1C)C[C@@H](O)[C@@H]2O chembl_34 6.5 6.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +PVRLQRUKGWFMCF-XDJZLFRSSA-N C/N=C(\NC)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](OC(=O)C(N)C(C)C)C[C@H](O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/[C@H]1C)C[C@@H](O)[C@@H]2O chembl_34 6.5 6.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +BVUYNCNBQQOXHY-SMJAMJITSA-N C/C1=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](OC(=O)CCCCC(C)C)C[C@H](O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/[C@@H](C)[C@H]([C@@H](C)CCC/C=C/CCCNC(=N)N)OC1=O)C[C@@H](O)[C@@H]2O chembl_34 6.5 6.0 6.0 ['Macrolide lactones', 'Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +FAMPEBFAKCFKOL-JANIACPBSA-N C/N=C(/N)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](OC(=O)CCCCC(C)C)C[C@H](O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/[C@H]1C)C[C@@H](O)[C@@H]2O chembl_34 6.5 6.0 6.0 ['Macrolide lactones', 'Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +PAHJBJCXISXISU-XCJBFJPZSA-N C/N=C(/NC)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](OC(=O)CCCCCCCC(C)C)C[C@H](O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/[C@H]1C)C[C@@H](O)[C@@H]2O chembl_34 6.5 6.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HLOXOVNVRWJMFB-GZGUUPIRSA-N C/N=C(/N)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](OC(=O)CCCCCCCC(C)C)C[C@H](O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/[C@H]1C)C[C@@H](O)[C@@H]2O chembl_34 6.5 6.0 6.0 ['Macrolide lactones', 'Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +SZGPRIFRKKSZEJ-RJNYIHEJSA-N C/N=C(/NC)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](OC(=O)CCCCCCCCC(C)C)C[C@H](O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/[C@H]1C)C[C@@H](O)[C@@H]2O chembl_34 6.5 6.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GHXGVGWREDOHFM-BBRAWOGSSA-N CCCC(CC)COC(=O)CC(=O)OC1CC(O)CC2CC(O)C(O)C(O)(CC(O)C(C)CCC(O)C(C)C(O)CC(O)C(C)/C=C/C=C(\C)C(=O)OC(C(C)CCC/C=C/CCCN/C(N)=N\C)C(C)/C=C/C=C(\C)C(O)CC(O)C1)O2 chembl_34 6.5 6.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +UVUPYXTUQSCQRV-PEKXHOPKSA-N C/C1=C\C=C\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)CC(O)/C(C)=C/C=C/C(C)C(C(C)CCC/C=C/CCCNC(=N)N)OC1=O)CC(O)C2O chembl_34 5.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +BQEFTEXUBGKSRY-MZPMPKHUSA-N C/N=C(\N)NCCC/C=C/CCCC(C)C1OC(=O)/C(C)=C/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)CC(O)/C(C)=C/C=C/C1C)CC(O)C2O chembl_34 5.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +SPNDCJQGKUZBHK-GKIZHWRCSA-N C/N=C(\NC)NCCC/C=C/CCCC(C)C1OC(=O)/C(C)=C/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)CC(O)/C(C)=C/C=C/C1C)CC(O)C2O chembl_34 5.0 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +FKJLKGUXRIDXTL-UKHQZXFMSA-N CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)[C@@H](C)C(C)C chembl_34 5.0 ['Antimycins'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] fungi +JFLKVAOGXZTMRU-MGYRQHPQSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(C)=O chembl_34 5.0 ['Antimycins'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] fungi +FNEJKCGACRPXBT-UHFFFAOYSA-N C=CCOc1ccccc1O chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +HKGSVJNOFJVAJV-UHFFFAOYSA-N CCCOC(=O)c1ccccc1C(=O)OC(C)CC chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +BNIXYBVWLSJJLM-VEFWARCCSA-N C[C@H](O)/C=C1/C(=O)O[C@H]([C@@H](C)O)[C@@H]1O chembl_34 5.0 [] [] ['Polyketides'] gram-negative +KCUAHALVFZQCSG-BBZRCZKMSA-N CC1=CC[C@]23C[C@@H]1C[C@@](C)(O)[C@H]2[C@H](O)C[C@@H]3C chembl_34 6.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +MWJFQIAPGJUWFB-SBDQITGQSA-N CC(=O)O[C@@H]1C[C@H](C)[C@@]23CC=C(C)[C@H](C2)C[C@@](C)(O)[C@@H]13 chembl_34 7.0 ['Cedrane and Isocedrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +OGQPLKKPAXWAMA-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)C(C)(C)C)CC4)ccc3n2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QOCBKQSMYQQLSS-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)C5CC5)CC4)ccc3n2)cc1OC chembl_34 4.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +KYPGMIGCRPCYAA-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)C5CCC5)CC4)ccc3n2)cc1OC chembl_34 6.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +FMZUHTHTDGUNJO-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)C5CCCCC5)CC4)ccc3n2)cc1OC chembl_34 4.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +JCGQKOXIGPUUPA-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5ccccc5)CC4)ccc3n2)cc1OC chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HUQQNJFHMKKPDK-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5ccc(C)cc5)CC4)ccc3n2)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QMACRIOFFDWZGG-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5ccc(F)cc5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ATDHLVUXGOLHJM-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5ccc(Cl)cc5)CC4)ccc3n2)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SLIBDLVTBIPIIZ-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5ccccc5F)CC4)ccc3n2)cc1OC chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +RKIFJBWNHIDGAW-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5cccc(F)c5)CC4)ccc3n2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YRBBINISVDKLDT-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +AEZCAQFXRSIHOW-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5ccccn5)CC4)ccc3n2)cc1OC chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +HZTBXTSPLBKUEQ-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5cccs5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TVSIDNYMTPIWDH-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5ccco5)CC4)ccc3n2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +KRWGDWIQVHTHED-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5cocn5)CC4)ccc3n2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HLXUTTJUMLPCSB-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(C(=O)COCc5ccccc5)CC4)ccc3n2)cc1OC chembl_34 4.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +KKVYNXDQWYHZOG-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(C)(=O)=O)CC4)ccc3n2)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DELNKYZXJANCCI-UHFFFAOYSA-N CCS(=O)(=O)N1CC=C(c2ccc3nc(-c4ccc(OC)c(OC)c4)cn3c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RCVLJHQZAXXCDG-UHFFFAOYSA-N CCCS(=O)(=O)N1CC=C(c2ccc3nc(-c4ccc(OC)c(OC)c4)cn3c2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VRILWKDSVMNNLJ-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)C5CC5)CC4)ccc3n2)cc1OC chembl_34 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +OVBHLFXSUKWIRR-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)C5CCCC5)CC4)ccc3n2)cc1OC chembl_34 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +MKEYPDMOVVEZPH-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)C5CCCCC5)CC4)ccc3n2)cc1OC chembl_34 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NLUBTFUNFFEOFA-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccccc5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PQUKTQLPFZMKLZ-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AXTBJUQMSZYDQB-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(F)cc5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QNUPBRPMNGCDPI-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ODEGCURHPXPGTB-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(C(C)(C)C)cc5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AJOGHAKLLCQERK-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(C(C)=O)cc5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SJLJTIXPSUIORB-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(Br)cc5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PXYHMFJZCLEHFB-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)ccc3n2)cc1OC chembl_34 5.0 acid-fast +BJVZTWSOLHEJAC-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)ccc3n2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UERFTYHKLQZBJI-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(Br)s5)CC4)ccc3n2)cc1OC chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JPWREKYXARESBW-UHFFFAOYSA-N COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)ccc3n2)cc1OC chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +TYCDADFSOOXBRI-UHFFFAOYSA-N O=C(O)C1N=C1c1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JLHGAZUPVMQGMO-UHFFFAOYSA-N Cc1ccc(C(OC(=O)C2N=C2c2ccccc2Br)C(=O)NC(C)(C)C)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +YDYKBBSHGWWUDO-YSSOQSIOSA-N Cc1ccc(S(=O)(=O)N2C(=O)C(Cl)[C@H]2c2ccccc2F)cc1 chembl_34 5.0 4.5 5.0 [] [] [] fungi +QAYBGVGEOUSHEF-YSSOQSIOSA-N Cc1ccc(S(=O)(=O)N2C(=O)C(Cl)[C@H]2c2cccc(F)c2)cc1 chembl_34 5.0 5.5 5.0 [] [] [] gram-negative +WAICMIYZSZYTNW-YSSOQSIOSA-N Cc1ccc(S(=O)(=O)N2C(=O)C(Cl)[C@H]2c2ccc(F)cc2)cc1 chembl_34 6.0 5.5 6.0 [] [] [] fungi +BAPHZLWXEXAJHD-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccccc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +TXNZWHRGJBZADY-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccccc3F)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 5.0 acid-fast +LRKGCLVJUNRZQE-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccccc3Cl)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +JCCLXFDEUGQXLG-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3cccc(F)c3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 5.0 acid-fast +OPWWYDADVJVYRZ-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3cccc(Cl)c3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 5.0 acid-fast +CRICYPVVYGPCMA-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3cccc(C(F)(F)F)c3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 5.0 acid-fast +PRBNJZKQPIDSSB-UHFFFAOYSA-N Cc1cccc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)c1 chembl_34 5.0 acid-fast +KFNUBONUMUXAKC-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +NRFAHKFWQWNTDJ-UHFFFAOYSA-N N#Cc1cccc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FISABDUWMFUDOU-UHFFFAOYSA-N CC(=O)c1cccc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)c1 chembl_34 4.0 acid-fast +JIQFIPVAXZWGOS-UHFFFAOYSA-N CC(C)Oc1cccc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)c1 chembl_34 4.0 acid-fast +YHAKBHHFKYVLNQ-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(F)cc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 5.0 acid-fast +SEPVVOCLNVDQBS-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(Cl)cc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 6.0 acid-fast +WIAAZCNCLQLSTN-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(Br)cc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 5.0 acid-fast +DAVCKAXAIHOOBP-UHFFFAOYSA-N Cc1ccc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)cc1 chembl_34 5.0 acid-fast +MRZYJABOCGAWNQ-UHFFFAOYSA-N COc1ccc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)cc1 chembl_34 4.0 acid-fast +BBNBCVYUOVLGJU-UHFFFAOYSA-N CCCCCCOc1ccc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)cc1 chembl_34 5.0 acid-fast +UWGYXEWFELFZLG-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +AFHRYMJSOZCJSV-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 5.0 acid-fast +SPNNMQQXPAQVKY-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(O)cc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +IYKHDVIMHIQKAQ-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(N4CCCCC4)cc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +TXNAUPNBKCZSJK-UHFFFAOYSA-N Cc1ccc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)c(C)c1 chembl_34 4.0 acid-fast +POOMCPMEVBSDSF-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(F)c(F)c3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 5.0 acid-fast +VQHBXROONJUVKC-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(F)c(Cl)c3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 5.0 acid-fast +VYWNSHUTAUBBFM-UHFFFAOYSA-N COc1ccc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)cc1OC chembl_34 4.0 acid-fast +YUAZZTXYAYGFFX-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(N4CCCCC4)c(F)c3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +XCQRNKHUHQKURN-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc(N4CCOCC4)c(F)c3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +SHFDIQQZOKEOBR-UHFFFAOYSA-N COc1cc(-n2cc(CSc3nc(=O)c4cc(Cl)cc([N+](=O)[O-])c4s3)nn2)cc(OC)c1OC chembl_34 4.0 acid-fast +SXIZHHBFJHNCGJ-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3ccc4ccccc4c3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +LWLDWCAPQJJDAB-UHFFFAOYSA-N O=c1nc(SCc2cn(-c3cccnc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 4.0 acid-fast +STEOZTBJGMHKHT-UHFFFAOYSA-N O=c1ccc2cc(-n3cc(CSc4nc(=O)c5cc(Cl)cc([N+](=O)[O-])c5s4)nn3)ccc2o1 chembl_34 4.0 acid-fast +JECJGNQJBPCSJX-UHFFFAOYSA-N O=c1nc(NCc2cn(-c3ccc(Cl)cc3)nn2)sc2c([N+](=O)[O-])cc(Cl)cc12 chembl_34 8.0 acid-fast +XIPCQAXPIWXAEN-UHFFFAOYSA-N O=c1nc(NCc2cn(-c3ccc(Cl)cc3)nn2)sc2c([N+](=O)[O-])cc(F)cc12 chembl_34 7.0 acid-fast +VYPQNVCQJIURBV-UHFFFAOYSA-N O=c1nc(NCc2cn(-c3ccc(Cl)cc3)nn2)sc2c([N+](=O)[O-])cc(Br)cc12 chembl_34 8.0 acid-fast +XUEBNDANNKVYIT-UHFFFAOYSA-N O=c1nc(NCc2cn(-c3ccc(Cl)cc3)nn2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +CXNSCQVLNLPQBK-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC(F)F)ccc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QBWPTHJJUYCDAA-UHFFFAOYSA-N CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(Oc4ccccc4)ccc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HLEQEEJOJUQLMO-ZVBGSRNCSA-N O=C1c2cccc3c(N/N=C/c4cccs4)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.0 [] [] [] gram-positive +MGDNPSULWNPHIV-ZVBGSRNCSA-N O=C1c2cccc3c(N/N=C/c4ccco4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +OIPPJVHWDPVOLM-ODCIPOBUSA-N O=C1c2cccc3c(N/N=C/c4nccs4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LDBAOOXFUVYMKP-GZIVZEMBSA-N O=C1c2cccc3c(N/N=C/c4ncc[nH]4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +UBNPODXQFWQXHK-KIBLKLHPSA-N CCCCc1nc(Cl)c(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)[nH]1 chembl_34 4.0 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ZINXGTLKRFFBSO-FOKLQQMPSA-N O=C1c2cccc3c(N/N=C/c4ccccc4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +ATYISDWHROWLFA-AUEPDCJTSA-N O=C1c2cccc3c(N/N=C/c4ccncc4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CALJZPYVEXQERY-AUEPDCJTSA-N O=C1c2cccc3c(N/N=C/c4ccccc4O)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.0 [] [] [] gram-positive +IYAZHLLUBMZHOO-PGGKNCGUSA-N O=C1c2cccc3c(N/N=C/c4cc(Cl)ccc4O)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.0 [] [] [] gram-positive +BWHNROVYLYFELE-NUGSKGIGSA-N O=C1c2cccc3c(N/N=C/c4ccc(O)cc4O)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.0 [] [] [] gram-positive +QJUAVZSULZTRIJ-LIMNOBDPSA-N O=C1c2cccc3c(N/N=C/c4ccc(O)c(O)c4O)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 5.0 [] [] [] gram-positive +MTPQZBFOUOKPIV-AUEPDCJTSA-N O=C1c2cccc3c(N/N=C/c4cccc(O)c4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +AFJYCSRQOMQUHI-NUGSKGIGSA-N O=C1c2cccc3c(N/N=C/c4ccc(O)c([N+](=O)[O-])c4)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.0 gram-positive +ZBYIZEDFIVHZQB-YSURURNPSA-N COc1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)ccc1O chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +KJOOZVPULMLGNO-PGGKNCGUSA-N O=C1c2cccc3c(N/N=C/c4ccc(O)c(Br)c4)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CDJJBKZSJUKLCI-PGGKNCGUSA-N O=C1c2cccc3c(N/N=C/c4ccc(O)c(Cl)c4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +WRVMNJQBRADVKL-BHGWPJFGSA-N Cc1ccc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +FGEUGVJQIBTCHK-YPXUMCKCSA-N O=C1c2cccc3c(N/N=C/c4ccc(C(F)(F)F)cc4)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.5 [] [] [] gram-positive +VTFYWLCHLZPVTH-BHGWPJFGSA-N COc1ccc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)cc1 chembl_34 4.0 4.5 [] [] [] gram-negative +DSWGGLIIEKLBQD-YPXUMCKCSA-N O=C1c2cccc3c(N/N=C/c4ccc(OC(F)(F)F)cc4)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 5.0 [] [] ['Polyketides'] gram-positive +SKKNRZNJHWRPOH-AUEPDCJTSA-N O=C1c2cccc3c(N/N=C/c4ccc([N+](=O)[O-])cc4)ccc(c23)C(=O)N1C(CO)CO chembl_34 6.0 4.0 gram-positive +VMOWBIKJURDXFB-OPEKNORGSA-N N#Cc1ccc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)cc1 chembl_34 5.0 4.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BGAQEWYNZBUHDK-YSURURNPSA-N O=C1c2cccc3c(N/N=C/c4ccccc4F)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.0 [] [] [] gram-positive +SRLXVQZKAHKTRR-YSURURNPSA-N O=C1c2cccc3c(N/N=C/c4cccc(F)c4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +VIZJWHHDOZWMFU-YSURURNPSA-N O=C1c2cccc3c(N/N=C/c4ccc(F)cc4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +UFQQUJMKDJKXIG-YCPBAFNGSA-N O=C1c2cccc3c(N/N=C/c4ccc(F)cc4F)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +ZMALOHMDCPAHJN-YSURURNPSA-N O=C1c2cccc3c(N/N=C/c4ccccc4Cl)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +LEMORFYNWCTRMS-YSURURNPSA-N O=C1c2cccc3c(N/N=C/c4cccc(Cl)c4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +ZRKKLVNLDGCAOB-YSURURNPSA-N O=C1c2cccc3c(N/N=C/c4ccc(Cl)cc4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +OEZHVGQMLVXVFW-YCPBAFNGSA-N O=C1c2cccc3c(N/N=C/c4ccc(Cl)cc4Cl)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +WZGKTACXDYSERT-YSURURNPSA-N O=C1c2cccc3c(N/N=C/c4nc5ccccc5[nH]4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MIZDJDSDRZKMJP-KIBLKLHPSA-N O=C1c2cccc3c(N/N=C/c4csc5ccccc45)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.0 [] [] [] gram-positive +BTBHPKVTHJYSKS-KBKYJPHKSA-N O=C1c2cccc3c(N/N=C/c4c[nH]c5ccccc45)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LRKDWFXUGAPXNJ-KKMKTNMSSA-N CCn1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)c2ccccc21 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +KJLQHGMTEGGRTB-DPNNOFEESA-N CCCCCCCCn1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)c2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FLXSUWGFPYCJMK-JEPNHJGPSA-N CCCCCCCCCCn1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)c2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RLPNJZLYXKJKLK-SEBMTOOBSA-N CCCCCCCCCCCCn1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)c2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KEMCJLJKFFCMOK-MMFILIDRSA-N CCCCCCCCCCCCCCCCn1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)c2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RIGIRGRMISFZTO-XODNFHPESA-N C=CCn1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)c2ccccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FDMSQIVNDGXTHO-XODNFHPESA-N C#CCn1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)c2ccccc21 chembl_34 5.0 5.0 [] [] [] gram-positive +BXTTUCGOOXRETM-XKJRVUDJSA-N CCOC(=O)Cn1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)c2ccccc21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ZEHWRZMCAOMNJQ-XAZZYMPDSA-N O=C(Cn1cc(/C=N/Nc2ccc3c4c(cccc24)C(=O)N(C(CO)CO)C3=O)c2ccccc21)N1CCOCC1 chembl_34 4.0 4.0 [] [] ['Polyketides'] gram-positive +OJMJGKJAHWNNEV-UVHMKAGCSA-N O=C1c2cccc3c(N/N=C/c4ccc5ccccc5c4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.5 [] [] [] gram-negative +CAYZUDZYYRZOAS-RPPGKUMJSA-N O=C1c2cccc3c(N/N=C/c4ccc5ccccc5n4)ccc(c23)C(=O)N1C(CO)CO chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +PNTRKONJMJKWCX-NSKAYECMSA-N O=C1c2cccc3c(N/N=C/c4cc(=O)oc5cc(O)ccc45)ccc(c23)C(=O)N1C(CO)CO chembl_34 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OZLRNTQWUAJJEO-IBBHUPRXSA-N CCn1c2ccccc2c2cc(/C=N/Nc3ccc4c5c(cccc35)C(=O)N(C(CO)CO)C4=O)ccc21 chembl_34 6.0 4.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JXTYTOXURRVCHJ-QFDQHJFZSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(/C=N/Nc3ccc4c5c(cccc35)C(=O)N(C(CO)CO)C4=O)cc21 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZPRHGWCORNGNLJ-UHFFFAOYSA-N CNCCCCN1C(=O)N(CCCCNC)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZXEJTRQZVBYXNC-UHFFFAOYSA-N CN(C)CCCCN1C(=O)N(CCCCN(C)C)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +ANEJZZMWVSLZMV-UHFFFAOYSA-L C[N+](C)(C)CCCCN1C(=O)N(CCCC[N+](C)(C)C)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F chembl_34 5.0 4.0 gram-positive +YLZZEVYXZDJHNU-UHFFFAOYSA-L O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C1N(CCCC[n+]2ccccc2)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C(=O)N1CCCC[n+]1ccccc1 chembl_34 5.5 4.5 gram-positive +RHHWPQQRSDKICY-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2ccc3ccccc3n2)(Cc2ccc3ccccc3n2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WESUFCXLQXTFNS-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2ccc3ccccc3n2)(Cc2ccc3ccccc3n2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CRYGMOZDIYSERW-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2ccc3cc(Br)ccc3n2)(Cc2ccc3cc(Br)ccc3n2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +COVNZUIOGIALIH-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2ccc3cc(Br)ccc3n2)(Cc2ccc3cc(Br)ccc3n2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RRQMKOZPVVHJTI-UHFFFAOYSA-N CCCCCCC1(CCCCCC)C(=O)N(CCCCN)C(=O)N(CCCCN)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YPQMILSOHLHKCK-UHFFFAOYSA-N CCCCCCC1(CCCCCC)C(=O)N(CCCCNC(=N)N)C(=O)N(CCCCNC(=N)N)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WDTYTHXDNVCZMB-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2ccc(Br)c3ccccc23)(Cc2ccc(Br)c3ccccc23)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SORNMIOIDUIMPN-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2ccc(Br)c3ccccc23)(Cc2ccc(Br)c3ccccc23)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RVSDTAMRQDNJFA-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2cc(Br)c(Br)cc2Br)(Cc2cc(Br)c(Br)cc2Br)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FATPQVZZAYCUHJ-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2cc(Br)c(Br)cc2Br)(Cc2cc(Br)c(Br)cc2Br)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CPFMRGOGHFIIKB-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2c(Br)cc(Br)cc2Br)(Cc2c(Br)cc(Br)cc2Br)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UJSJIIMHXHBSEL-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2c(Br)cc(Br)cc2Br)(Cc2c(Br)cc(Br)cc2Br)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DWAVZFBQCDHYHE-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2ccc3ccccc3n2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZISMZEOQUSBRGI-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2ccc3ccccc3n2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZQHXSJCZPVHIJP-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2ccc(C(F)(F)F)cc2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DRKKZLAKVBNZJW-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2ccc(C(F)(F)F)cc2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FOBCENSUCOEDLJ-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2cc(Br)cc(Br)c2)(C2CCCC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SMKYFWNIEXIORI-UHFFFAOYSA-N CCCCCCC1(Cc2cc(Br)cc(Br)c2)C(=O)N(CCCCN)C(=O)N(CCCCN)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CICSSRXXSOMZJG-UHFFFAOYSA-N CCCCCCC1(Cc2cc(Br)cc(Br)c2)C(=O)N(CCCCNC(=N)N)C(=O)N(CCCCNC(=N)N)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +FVMYNGAAVRZVML-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YGSUPEKBLKWIQS-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CWRMUIWOELYRIP-UHFFFAOYSA-N CC(C)(C)c1ccc(CC2(Cc3cc(Br)cc(Br)c3)C(=O)N(CCCCN)C(=O)N(CCCCN)C2=O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KRFZPWLJDQPMQW-UHFFFAOYSA-N CC(C)(C)c1ccc(CC2(Cc3cc(Br)cc(Br)c3)C(=O)N(CCCCNC(=N)N)C(=O)N(CCCCNC(=N)N)C2=O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JXSDIZKVYVVOCO-UHFFFAOYSA-N NCCCCN1C(=O)N(CCCCN)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2ccc(Br)c3ccccc23)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KPXJNWPOQHDYQO-UHFFFAOYSA-N N=C(N)NCCCCN1C(=O)N(CCCCNC(=N)N)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2ccc(Br)c3ccccc23)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UXFQJARWJZQTCQ-UHFFFAOYSA-N NCCN1C(=O)N(CCN)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ORSVDVZZSFTNKU-UHFFFAOYSA-N N=C(N)NCCN1C(=O)N(CCNC(=N)N)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +JJWBZGJWNZHJQD-UHFFFAOYSA-N NCCCN1C(=O)N(CCCN)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SRHIIDXXHVZQAE-UHFFFAOYSA-N N=C(N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RJRJMLIYLKOZCL-UHFFFAOYSA-N NCCCCCN1C(=O)N(CCCCCN)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QGRYTVXYVAFXLA-UHFFFAOYSA-N N=C(N)NCCCCCN1C(=O)N(CCCCCNC(=N)N)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JPEGDSFVRIYETN-UHFFFAOYSA-N NCCCCCCN1C(=O)N(CCCCCCN)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QJBGCFOZDJPHSC-UHFFFAOYSA-N N=C(N)NCCCCCCN1C(=O)N(CCCCCCNC(=N)N)C(=O)C(Cc2cc(Br)cc(Br)c2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CERAYCWUCKCORI-VHVOGSQDSA-N N[C@H]1C[C@@H](N2C(=O)N([C@H]3C[C@@H](N)C3)C(=O)C(Cc3cc(Br)cc(Br)c3)(Cc3cc(Br)cc(Br)c3)C2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XIJUSNYNFWCIDF-VHVOGSQDSA-N N=C(N)N[C@H]1C[C@@H](N2C(=O)N([C@H]3C[C@@H](NC(=N)N)C3)C(=O)C(Cc3cc(Br)cc(Br)c3)(Cc3cc(Br)cc(Br)c3)C2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CERAYCWUCKCORI-ONSMLWSSSA-N N[C@H]1C[C@H](N2C(=O)N([C@H]3C[C@H](N)C3)C(=O)C(Cc3cc(Br)cc(Br)c3)(Cc3cc(Br)cc(Br)c3)C2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XIJUSNYNFWCIDF-ONSMLWSSSA-N N=C(N)N[C@H]1C[C@H](N2C(=O)N([C@H]3C[C@H](NC(=N)N)C3)C(=O)C(Cc3cc(Br)cc(Br)c3)(Cc3cc(Br)cc(Br)c3)C2=O)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +JTUZEZCSACQXHA-UWCYZDSYSA-N N[C@H]1CC[C@@H](N2C(=O)N([C@H]3CC[C@@H](N)CC3)C(=O)C(Cc3cc(Br)cc(Br)c3)(Cc3cc(Br)cc(Br)c3)C2=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KVPGTKKZRFEQDL-UWCYZDSYSA-N N=C(N)N[C@H]1CC[C@@H](N2C(=O)N([C@H]3CC[C@@H](NC(=N)N)CC3)C(=O)C(Cc3cc(Br)cc(Br)c3)(Cc3cc(Br)cc(Br)c3)C2=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JTUZEZCSACQXHA-CYEBKZQLSA-N N[C@H]1CC[C@H](N2C(=O)N([C@H]3CC[C@H](N)CC3)C(=O)C(Cc3cc(Br)cc(Br)c3)(Cc3cc(Br)cc(Br)c3)C2=O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +JMLOKKGABIOQGB-UHFFFAOYSA-N NCCCN1C(=O)N(CCCN)C(=O)C(Cc2ccc3cc(Br)ccc3n2)(Cc2ccc3cc(Br)ccc3n2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +WNOHPZAUKJOYDA-UHFFFAOYSA-N N=C(N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(Cc2ccc3cc(Br)ccc3n2)(Cc2ccc3cc(Br)ccc3n2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BLQLDGRUJVCTBN-UHFFFAOYSA-N NCCCN1C(=O)N(CCCN)C(=O)C(Cc2ccc(C(F)(F)F)cc2)(Cc2ccc(C(F)(F)F)cc2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +HXHWXZKXBYLMSN-UHFFFAOYSA-N N=C(N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(Cc2ccc(C(F)(F)F)cc2)(Cc2ccc(C(F)(F)F)cc2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KXHPRQWAZFTAMU-UHFFFAOYSA-N NCCCN1C(=O)N(CCCN)C(=O)C(Cc2ccc(Br)c(Cl)c2)(Cc2ccc(Br)c(Cl)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PEISJGCIGQNWTL-UHFFFAOYSA-N N=C(N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(Cc2ccc(Br)c(Cl)c2)(Cc2ccc(Br)c(Cl)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +DEKRZKCDTRKAHL-UHFFFAOYSA-N NCCCN1C(=O)N(CCCN)C(=O)C(Cc2ccc(Br)c3ccccc23)(Cc2ccc(Br)c3ccccc23)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YBILBVYJYDZGMQ-UHFFFAOYSA-N N=C(N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(Cc2ccc(Br)c3ccccc23)(Cc2ccc(Br)c3ccccc23)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LVCMDLVXWRYRKY-UHFFFAOYSA-N NCCCN1C(=O)N(CCCN)C(=O)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +RNCOQWOWGUMQRQ-UHFFFAOYSA-N N=C(N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +KYFMOSNQLLWAJX-UHFFFAOYSA-N NCCCN1C(=O)N(CCCN)C(=O)C(Cc2ccc(C(F)(F)F)cc2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XYPNOWAUXQLHDA-UHFFFAOYSA-N N=C(N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(Cc2ccc(C(F)(F)F)cc2)(Cc2cc(Br)cc(Br)c2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YPLUYOLNIWEPLV-UHFFFAOYSA-N CC(C)(C)c1ccc(CC2(Cc3cc(Br)cc(Br)c3)C(=O)N(CCCN)C(=O)N(CCCN)C2=O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.5 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GRROIRDBVSQOCY-UHFFFAOYSA-N CC(C)(C)c1ccc(CC2(Cc3cc(Br)cc(Br)c3)C(=O)N(CCCNC(=N)N)C(=O)N(CCCNC(=N)N)C2=O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 6.0 5.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +MYZPGKDLEMEVNX-UHFFFAOYSA-N Cl.Cl.NCCCN1C(=O)N(CCCN)C(=O)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZSWSHAARJHQMIQ-UHFFFAOYSA-N Cl.Cl.NCCCN1C(=O)N(CCCN)C(=O)C(Cc2ccc(Br)c(Cl)c2)(Cc2ccc(Br)c(Cl)c2)C1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KRYOGOQHIDOMDH-UHFFFAOYSA-N Cl.Cl.N=C(N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NWMAXRAPVZKGSE-UHFFFAOYSA-N Cl.Cl.N=C(N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(Cc2ccc(Br)c(Cl)c2)(Cc2ccc(Br)c(Cl)c2)C1=O chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JRIVZESZEVJASO-UHFFFAOYSA-N CN(C)CCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1Sc1cc(C(C)(C)CC(C)(C)C)ccc1OCCCCN(C)C chembl_34 6.0 [] [] [] gram-positive +MOZFDZSBRHHCFE-UHFFFAOYSA-N CCCCNCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1Sc1cc(C(C)(C)CC(C)(C)C)ccc1OCCCCNCCCC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VJFPHIGHVDYTNL-UHFFFAOYSA-N CCNCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1Sc1cc(C(C)(C)CC(C)(C)C)ccc1OCCCCNCC chembl_34 6.0 [] [] [] gram-positive +JQQHORQJTCTJLR-UHFFFAOYSA-N CCN(CC)CCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1Sc1cc(C(C)(C)CC(C)(C)C)ccc1OCCCCN(CC)CC chembl_34 6.0 [] [] [] gram-positive +XZEZDDMOVNOLHM-UHFFFAOYSA-N CC(C)(C)CC(C)(C)c1ccc(OCCCCN2CCCCC2)c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCN2CCCCC2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HBHYBGXLEZWYSR-UHFFFAOYSA-N CN1CCN(CCCCOc2ccc(C(C)(C)CC(C)(C)C)cc2Sc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCN2CCN(C)CC2)CC1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +PJRNSLSFXKRKLT-UHFFFAOYSA-N CC(C)(C)CC(C)(C)c1ccc(OCCCCNC(=N)N)c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCNC(=N)N)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KDIKVANYHNONMR-VWLOTQADSA-N CC(C)(C)CC(C)(C)c1ccc(O)c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +SKPYASUCAAHWJZ-SANMLTNESA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1Sc1cc(C(C)(C)CC(C)(C)C)ccc1O chembl_34 6.0 [] [] [] gram-positive +TZOFNPRLQAMPGC-ACHIHNKUSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1Sc1cc(C(C)(C)CC(C)(C)C)ccc1OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VMJQIJSLAWUCDY-YKKXUYLKSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1Sc1cc(C(C)(C)CC(C)(C)C)ccc1OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC chembl_34 6.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HVXNTAWGWTUFOR-RYICAFHUSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1Sc1cc(C(C)(C)CC(C)(C)C)ccc1OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GPKHXQIIEJNUMU-KYJUHHDHSA-N CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +UUCOFZHMSKELIB-ZQWQDMLBSA-N CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(Sc2cc(C(C)(C)CC(C)(C)C)ccc2OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +FVFSHJPBJXCVIK-HEVIKAOCSA-N COC(=O)[C@H](CCCCN)NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1Sc1cc(C(C)(C)CC(C)(C)C)ccc1OCC(=O)N[C@@H](CCCCN)C(=O)OC chembl_34 6.0 [] [] [] gram-positive +NYQOBPNUKXRRGH-PMACEKPBSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1ccc(Cl)cc1Sc1cc(Cl)ccc1OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CIJGLCVMJCWALZ-NSOVKSMOSA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1c(Sc2cc(C)cc(C(C)(C)C)c2OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)cc(C)cc1C(C)(C)C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NNWSTRLBDNNADX-ZYADHFCISA-N COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1c(Sc2cc(C)cc(C(C)(C)C)c2OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)cc(C)cc1C(C)(C)C chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XHHCQYRUYOPUBR-UIOOFZCWSA-N Cc1cc(Sc2cc(C)cc(C(C)(C)C)c2OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(OCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)c(C(C)(C)C)c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WGHOCMXHILEPRJ-OZTGSLONSA-N Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)C(=O)[C@]3(O)C(C)(C)C(=O)C[C@@]3(O)[C@H](C)[C@H]1C2 chembl_34 5.0 5.0 [] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +QNQZYCSIYIBTGT-RGFUBJRLSA-N Cc1oc(=O)c2c(c1C)O[C@]1(C)[C@H](O)[C@@H]3O[C@](O)(CC[C@H](C)[C@H]1C2)C(C)(C)C3=O chembl_34 5.0 5.0 ['Triketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +PTAHXVJYOLFJAH-USZQNJHSSA-N CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(CO)=C[C@H]2O chembl_34 5.0 ['Humulane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BXGYSFFJFNFYKT-PEORYIHDSA-N CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C(=O)O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1 chembl_34 5.0 ['Indole-Diterpenoid alkaloids (Penitrems)'] ['Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] fungi +MDFJPAQEPZLTCB-JSVBYLJXSA-N CC(C)=CCc1ccc2c3c([nH]c2c1)[C@@]1(C)[C@@H](CC[C@@]2(O)[C@@]45O[C@@H]4[C@H](O)[C@@H](C(C)(C)O)O[C@H]5CC[C@@]21C)C3 chembl_34 5.0 ['Indole-Diterpenoid alkaloids (Penitrems)'] ['Tryptophan alkaloids'] ['Alkaloids', 'Terpenoids'] fungi +UQUOYRVMTVUYSM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP1(=O)OCCC(C(=O)OC)=C(C)O1 chembl_34 6.0 ['Long-Chain Bicyclic Phosphotriester'] ['Glycerophospholipids'] ['Fatty acids'] acid-fast +LLORYUDLPUCKPG-UHFFFAOYSA-N COc1cc2c(c(OC)c1OC)C(C)(c1n[nH]c(=S)n1-c1ccc(C)cc1)OCC2 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LITLEAFZGSILNL-UHFFFAOYSA-N COc1cccc(Nc2nnc(C3(C)OCCc4cc(OC)c(OC)c(OC)c43)s2)c1 chembl_34 5.0 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +UBXDUVDHJVYBBG-UHFFFAOYSA-N CCOC(=O)c1nc2ccc(C)cc2[nH]c1=O chembl_34 4.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +GCMGUGKUNDNIMO-UHFFFAOYSA-N CCOC(=O)c1nc2cc(F)ccc2[nH]c1=O chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FBTVVEKZLLDXHN-UHFFFAOYSA-N CCOC(=O)c1nc2cc(F)c(N3CCOCC3)cc2[nH]c1=O chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NMELJNVNALPPCH-UHFFFAOYSA-N CCc1nc2cc(C(F)(F)F)ccc2[nH]c1=O chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ACSPKHXQZGBQGL-UHFFFAOYSA-N CCc1nc2ccc(C(F)(F)F)cc2[nH]c1=O chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VDZREVWSAZOGEB-UHFFFAOYSA-N O=C1CC(c2ccccc2)=NN1c1nc2ccccc2[nH]c1=O chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PIVJTBXDGKAQQI-FVQBIDKESA-N N[C@H](Cn1c(=O)cnc2ccc(F)cc21)[C@H]1CC[C@H](NCc2ncc3c(n2)NC(=O)CO3)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HXCSDXBLCTUKEB-GPMSIDNRSA-N COc1cnc2ccc(=O)n(C[C@@H](N)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 chembl_34, spark 4.5 5.5 [] [] ['Alkaloids'] gram-negative +KHNQBESBGJEVLZ-UHFFFAOYSA-N CCOC(=O)c1nc2cc(C(F)(F)F)ccc2[nH]c1=O chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KYQRBUPXBGYEPM-UHFFFAOYSA-N CCOC(=O)c1nc2ccc(C(F)(F)F)cc2[nH]c1=O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WETRNHIHKGIDEQ-UHFFFAOYSA-N O=C(O)c1nc2ccc(Cl)cc2[nH]c1=O chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GXRKOMAMJVYMBC-WSDLNYQXSA-N C/C(=N\NC(=O)Cn1c(=O)c(C)nc2ccccc21)c1ccc(N)cc1 chembl_34 4.5 4.0 5.5 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +AWZREMUBZUMVGP-LPYMAVHISA-N COc1ccc(/C(C)=N/NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1 chembl_34 4.0 4.0 4.5 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +CRRFUXCLYMKJQR-CIAFOILYSA-N C/C(=N\NC(=O)Cn1c(=O)c(C)nc2ccccc21)c1ccc(O)cc1 chembl_34 4.5 4.0 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QRZQRRJLSOSHFB-CIAFOILYSA-N C/C(=N\NC(=O)Cn1c(=O)c(C)nc2ccccc21)c1cccnc1 chembl_34 4.5 4.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QPNHCQXVKJACHU-UHFFFAOYSA-N O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1CBr chembl_34 4.0 5.0 fungi +QITZGEQBWOZJBJ-UHFFFAOYSA-N O=c1[nH]c2ccc(C(F)(F)F)cc2nc1CBr chembl_34 5.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +INEQYXAPHQOALZ-UHFFFAOYSA-N O=c1[nH]c2cc(C(F)(F)F)ccc2nc1CBr chembl_34 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QJFFGCIMFHYKGV-UHFFFAOYSA-N O=c1[nH]c2cc(F)c(F)cc2nc1CBr chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +PAZIEKBLRBWBRP-UHFFFAOYSA-N O=c1[nH]c2ccc(C(F)(F)F)cc2nc1C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] fungi +QTULGPUFALWLQU-UHFFFAOYSA-N O=c1[nH]c2cc(C(F)(F)F)ccc2nc1C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] fungi +WZHKYZOYGWYQAT-XZMJRDFISA-N COc1ccc2ncc(=O)n(CC[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2c1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UTEXZAFFAUUDPN-IJYBCCRSSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(C)=O)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +SHUAOYJKSWFFLV-REDNIGNRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +UTGAUTJHYQVBNL-UUDGZPOXSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)CNC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +YWBGEAMDBOZEOL-IUOVVTITSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC chembl_34 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VTBSOVMFNXLXAW-ZFEZZJPFSA-N COc1nc(-c2ccccc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RZACYOXRKYQXBQ-ZFEZZJPFSA-N COc1ncc(-c2ccccc2)cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QSBBXUFKBJNVHE-PQHLKRTFSA-N COc1ncc(-c2ccccc2)cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VMPZVYITNYGGBA-POURPWNDSA-N COc1ncc(-c2ccccc2)cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc(F)c1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XKGIRBCBLXKCQE-PQHLKRTFSA-N COc1ncc(-c2ccccc2)cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cc(F)cc(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LZBVBDRJQSWPCR-PQHLKRTFSA-N COc1ncc(-c2ccccc2)cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cc(F)ccc1F chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KQBJDSSZXKZFBI-BVRKHOPBSA-N COc1nc(-c2cnsc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +OPDFNILKHMHCCL-XLJNKUFUSA-N COc1nc(-c2ccsc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IFEQNXCDGCJTLE-ZQWAWDFXSA-N COc1nc(-c2ccncc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +BOZHEXXACBWSEC-ZFEZZJPFSA-N COc1nc(C2CCCCC2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CCJOQBPIPLGXKR-QLWXXVCSSA-N COc1nc(C(C)(C)C)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YQPQGXZZHOLYEV-ZQWAWDFXSA-N COc1nc(C2CCOCC2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PJCYRPRNIDDBEK-ZFEZZJPFSA-N COc1nc(-c2ccccc2F)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VCFKIDVZFKNUFS-ZFEZZJPFSA-N COc1nc(-c2cccc(F)c2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +WOFXZBWYPTYKQD-ZFEZZJPFSA-N COc1nc(-c2ccc(F)cc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZRRFDKVWCHBTEL-ZFEZZJPFSA-N COc1nc(-c2ccccc2Cl)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LSQGKXGZSXODAK-ZFEZZJPFSA-N COc1nc(-c2cccc(Cl)c2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YIFDQQAPWNREOT-ZFEZZJPFSA-N COc1nc(-c2ccc(Cl)cc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +NGKYTKSKSLCCQY-ZFEZZJPFSA-N COc1nc(-c2ccc(Br)cc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +CKZACSZJCXUECU-VLZNPVHKSA-N COc1nc(-c2ccc(C#N)cc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 acid-fast +WXWOWSAOTQTYGJ-ZFEZZJPFSA-N COc1nc(-c2ccc(C(F)(F)F)cc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CKUIHBDXIJGITI-VLZNPVHKSA-N COc1ccc(-c2ccc([C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c3cccc4ccccc34)c(OC)n2)cc1 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +LGPSRVVGEIAUEI-ZFEZZJPFSA-N COc1nc(-c2ccc(OC(F)(F)F)cc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +QGXMDPGDAWTMAF-ZFEZZJPFSA-N COc1nc(-c2ccc(Cl)c(F)c2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 chembl_34 6.5 [] [] ['Alkaloids'] acid-fast +DVHNGZMRRRNHJG-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)OCCO4)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VZSOROPPPPLZTR-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCCC4(C3)OCCO4)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QBMULMNGTKACTG-JBZHPUCOSA-N CS(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC4(OCCO4)C(F)C3)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CPYPHPPGEPTGJN-MBIQTGHCSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(OCCO4)C(F)C3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DVDNQRXNUDWHFV-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)OCCS4)c(F)c2)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MPSWZEHHXKCAMU-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)NCCO4)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ULAWMLGJDCVJOY-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)NCCS4)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PFYULDYHBAGGHH-AYBWSJBYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)OCC[S+]4[O-])c(F)c2)C(=O)O1 chembl_34 5.0 5.0 gram-positive +UBNOGFKMNUEPIW-AWEZNQCLSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)CO4)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DTIBVFOYPBEUEF-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)COCO4)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VGXZENRUZSOHKX-BHWOMJMDSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(OCCO4)C(F)C3)cc2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LLOCYTHMNUEHMR-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)OCC(C)(C)CO4)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GNHMYRZWZMSGCL-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)COCCO4)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JHWCLCIUIXHXNA-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)COCCCO4)c(F)c2)C(=O)O1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IBRRDCWRBXVUCT-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CCO4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GKEFWWBJBCMNTH-VYIIXAMBSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(OCCO4)C(C)C3)c(F)c2)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CKVGWUDDKGHEFL-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)OCCCCO4)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UCVGIXCLJQBZBG-KNVGNIICSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCC4(OCCO4)C(F)C3)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NMJWPNWNKJKACE-MBIQTGHCSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCC3(OCCO3)C(F)C2)c(F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UFFVZBWUJTVLRV-KNVGNIICSA-N O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCC3(OCCO3)C(F)C2)c(F)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BPXXFRJSZSJDHD-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)SCCS4)c(F)c2)C(=O)O1 chembl_34 5.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UCVGIXCLJQBZBG-BBRMVZONSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCC4(OCCO4)[C@@H](F)C3)c(F)c2)C(=O)O1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UCVGIXCLJQBZBG-XJKSGUPXSA-N CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCC4(OCCO4)[C@H](F)C3)c(F)c2)C(=O)O1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BZJVCXYCOPCQAC-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(OCCO4)C(C)(C)C3)c(F)c2)C(=O)O1 chembl_34 5.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZSEIMLJOZRBCNG-KNVGNIICSA-N CS(=O)(=O)NC[C@H]1CN(c2ccc(N3CCC4(OCCO4)C(F)C3)c(F)c2)C(=O)O1 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZPYCQWFVQYNRFY-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)OCC(C)(C)O4)c(F)c2)C(=O)O1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MZVBGKHOLSBVER-VYIIXAMBSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)OCC(C)O4)c(F)c2)C(=O)O1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQVXSEMUCVZLGD-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)OCCS4(=O)=O)c(F)c2)C(=O)O1 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WUQLEOOOWJRETO-MRXNPFEDSA-N C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +PIJRESOELPAVLW-SFHVURJKSA-N C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)oc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 8.0 acid-fast +NYYUCSZXFRQPGY-FQEVSTJZSA-N C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)sc3CC2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 8.0 acid-fast +AERYYFCOUZEAIW-KRWDZBQOSA-N C[C@]1(CN2Cc3nc(-c4ccc(F)cn4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 8.0 acid-fast +RDISQKMUHXEBNJ-KRWDZBQOSA-N C[C@]1(CN2Cc3nc(-c4ncc(F)cc4F)sc3C2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +UTROKWGPVCKESN-UHFFFAOYSA-N Clc1cccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2)c1 chembl_34 6.0 [] [] [] gram-negative +VDGDUKZOVNCUQV-UHFFFAOYSA-N Clc1ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)cc1 chembl_34 6.0 [] [] [] gram-negative +LLEJGAHBYYTETA-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccccc3)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +AQNQTOIVFHEMGI-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] [] fungi +HBUDGXXYEJRTMY-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccccc3Cl)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] [] fungi +LCKGHAAYVJNHEJ-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccccc3Br)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] [] fungi +CWMRZKLEDPEBEH-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccc(C)cc3)nc3ccccc23)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +GURPDFVOXTWDAW-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3cccc(C)c3)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +BGYUJNHNOKEYKC-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccccc3C)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +DWEFKLURDUAZNM-UHFFFAOYSA-N COc1ccc(-c2cc(Nc3ccc(C)cc3)c3ccccc3n2)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +AVRKTPDXPUBXQE-UHFFFAOYSA-N COc1cccc(-c2cc(Nc3ccc(C)cc3)c3ccccc3n2)c1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +BCMOLVFPFLXFNK-UHFFFAOYSA-N COc1ccccc1-c1cc(Nc2ccc(C)cc2)c2ccccc2n1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +HQJNQQAHYTXXGW-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)cc1.Cl chembl_34 3.0 [] [] [] fungi +GCGDEJWTBLSKJP-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccccc3C(F)(F)F)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +OTSXGJPQCIAEHQ-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)cc1.Cl chembl_34 4.5 [] [] [] fungi +AMKJKVMPTYLMJD-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3cccnc3)nc3ccccc23)cc1.Cl chembl_34 3.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QDXTZTHEZXAKBX-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccco3)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +PXDYSPDWZFPITO-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3cccs3)nc3ccccc23)cc1.Cl chembl_34 5.0 [] [] [] fungi +FQWJOWLPRGKTAP-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccc4ccccc4c3)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] [] fungi +IRJZKDIGBGAYAP-UHFFFAOYSA-N Cc1ccc(Nc2cc(C3CC3)nc3ccccc23)cc1.Cl chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +QYLGUJNDDBJPKK-UHFFFAOYSA-N Cc1ccc(Nc2cc(C3CCC3)nc3ccccc23)cc1.Cl chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CLKZXAULACCKMO-UHFFFAOYSA-N Cc1ccc(Nc2cc(C3CCCC3)nc3ccccc23)cc1.Cl chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HGVDWFLYSMFANZ-UHFFFAOYSA-N Cc1ccc(Nc2cc(C3CCCCC3)nc3ccccc23)cc1.Cl chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UPDSLCXFXCTUTE-UHFFFAOYSA-N Cc1ccc(Nc2cc(C)nc3ccccc23)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZYSPRGIGPOCBCI-UHFFFAOYSA-N Cc1ccc(Nc2ccnc3ccccc23)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +NCXGQCVUZTWGQF-UHFFFAOYSA-N CCN(c1ccc(C)cc1)c1cc(-c2cccc(C)c2)nc2ccccc12 chembl_34 3.0 [] [] ['Alkaloids'] fungi +KZMFXORTFJSKDH-UHFFFAOYSA-N CCN(c1ccc(C)cc1)c1cc(-c2ccccc2OC)nc2ccccc12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +OITVJWYYCQMQIE-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1.Cl chembl_34 3.0 [] [] [] fungi +ZKSMQMUFWMCNSV-UHFFFAOYSA-N Cc1ccc(Nc2cc(-c3ccc(C(F)(F)F)cc3)nc3ccccc23)cc1.Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +WYJJYQGRFBIFPI-UHFFFAOYSA-N CCN(c1ccc(C)cc1)c1cc(-c2ccc(C)cc2)nc2ccccc12 chembl_34 3.5 [] [] ['Alkaloids'] fungi +OXUUKRPPSOGQIO-UHFFFAOYSA-N CC(C)(C)c1cn(Cc2cccc(B(O)O)c2)nn1 chembl_34 6.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +ITRMUCLQAFHALG-UHFFFAOYSA-N O=C(O)c1cn(Cc2cccc(B(O)O)c2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GPHQNHVYKQPXBD-UHFFFAOYSA-N OB(O)c1cccc(-n2cc(-c3ccsc3)nn2)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +JIYLUYLTQZLAAZ-UHFFFAOYSA-N CCOC(=O)c1cn(-c2cccc(B(O)O)c2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GSEJXKJCVKLNTN-UHFFFAOYSA-N O=C(Nc1cccc(B(O)O)c1)c1ccsc1 chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +KIDYOQUPBHFHEW-UHFFFAOYSA-N [N-]=[N+]=Nc1cc(B(O)O)c(F)cc1F chembl_34 5.0 gram-negative +WGYPCHSCUXSBIZ-UHFFFAOYSA-N [N-]=[N+]=Nc1ccc(F)c(B(O)O)c1 chembl_34 6.0 gram-negative +CRQASRHWLZODPV-UHFFFAOYSA-N OB(O)c1cc(-n2cc(-c3ccsc3)nn2)ccc1F chembl_34 6.5 [] [] ['Alkaloids'] gram-negative +CNGNYDYKPNOQMQ-UHFFFAOYSA-N [N-]=[N+]=Nc1cccc(B(O)O)c1 chembl_34 6.5 gram-negative +QFJVLMCRLHLKBP-UHFFFAOYSA-N [N-]=[N+]=NCc1ccc(F)c(B(O)O)c1 chembl_34 6.0 gram-negative +HHLAASRTZOPHRW-UHFFFAOYSA-N OB(O)c1cc(-n2cc(-c3ccsc3)nn2)c(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +VXOVTWRYGVQHRL-LOAVNOHISA-N Oc1ccc([C@@H]2Nc3ccc(S(F)(F)(F)(F)F)cc3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YSXQQLAGPGZSNN-LOAVNOHISA-N Oc1ccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZCACDRCVWHWBSG-LOAVNOHISA-N Oc1ccc([C@@H]2Nc3ccc(SC(F)(F)F)cc3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +BESHSYDQMHNZEZ-LOAVNOHISA-N Oc1ccc([C@@H]2Nc3ccc(OC(F)F)cc3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HPPJVAYDBKBMOR-IZRPIXQDSA-N COc1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccc(O)cc1)N2 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BMHWASLUHYYYRN-YNZFACLASA-N Oc1ccc([C@@H]2Nc3c(ccc(Cl)c3Cl)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DKBBFTIYZJXADN-ZKZOOUIRSA-N Oc1ccc([C@@H]2Nc3cc(F)cc(F)c3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BFRZSZWAKCSCLM-RIFKRSSISA-N Oc1cccc([C@@H]2Nc3ccc(SC(F)(F)F)cc3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IHCRHYATITVCSN-WLYRACQLSA-N Oc1ccc([C@@H]2Nc3c(OC(F)(F)F)cccc3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KSCKWTGARHNKFW-RIFKRSSISA-N Oc1ccccc1[C@@H]1Nc2ccc(S(F)(F)(F)(F)F)cc2[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YOXLYIYOEXXSPM-RIFKRSSISA-N Oc1cccc([C@@H]2Nc3ccc(S(F)(F)(F)(F)F)cc3[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ALNBZFVHVQWEEX-UHFFFAOYSA-N C=CCc1ccc(OCCN)c(-c2ccc(OCCN)c(CC=C)c2)c1.Cl.Cl chembl_34 5.0 4.5 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +QUGXBDHEWLMMDE-UHFFFAOYSA-N C=CCc1ccc(OCCCN)c(-c2ccc(OCCCN)c(CC=C)c2)c1.Cl.Cl chembl_34 5.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +HJNUGKRFHSTWFL-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCCN(C)C)c(-c2ccc(OCC(=O)NCCCN(C)C)c(CC=C)c2)c1 chembl_34 4.0 ['Neolignans', 'Polyamines'] ['Ornithine alkaloids', 'Lignans'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +PXVUDROPSLSYFZ-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCC[N+](C)(C)C)c(-c2ccc(OCC(=O)NCCC[N+](C)(C)C)c(CC=C)c2)c1.[I-].[I-] chembl_34 4.0 5.0 gram-negative +HSENMKWUCKVQMN-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCN)c(-c2ccc(OCC(=O)NCCN)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IQZLOMMWYFLFKH-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCCN)c(-c2ccc(OCC(=O)NCCCN)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LDFNCSMYMIVMDO-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCCCN)c(-c2ccc(OCC(=O)NCCCCN)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IQOIIONDIULDAH-UHFFFAOYSA-L C=CCc1ccc(OCCC[N+](C)(C)CCCC)c(-c2ccc(OCCC[N+](C)(C)CCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 5.0 4.5 gram-positive +SKMKMZLXVQSUET-UHFFFAOYSA-L C=CCc1ccc(OCCC[N+](C)(C)CCCCCC)c(-c2ccc(OCCC[N+](C)(C)CCCCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +ZNTSGAIKYPUVBB-UHFFFAOYSA-L C=CCc1ccc(OCCC[N+](C)(C)CCCCCCCC)c(-c2ccc(OCCC[N+](C)(C)CCCCCCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +UEFYEKABQPPLNH-UHFFFAOYSA-L C=CCc1ccc(OCCC[N+](C)(C)CCCCCCCCCC)c(-c2ccc(OCCC[N+](C)(C)CCCCCCCCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 5.0 gram-positive +XFEKRXPZINRPDU-UHFFFAOYSA-L C=CCc1ccc(OCCC[N+](C)(C)CCCCCCCCCCCC)c(-c2ccc(OCCC[N+](C)(C)CCCCCCCCCCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 4.0 gram-positive +TWQWDYBVUIKOBF-UHFFFAOYSA-L C=CCc1ccc(OCCC[N+](C)(C)CCCCCCCCCCCCCC)c(-c2ccc(OCCC[N+](C)(C)CCCCCCCCCCCCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 4.5 gram-positive +GEVGABVETUVZQI-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCC[N+](C)(C)CCCC)c(-c2ccc(OCC(=O)NCCC[N+](C)(C)CCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 4.0 4.0 gram-positive +WDZNSPALLRBSCF-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCC[N+](C)(C)CCCCCC)c(-c2ccc(OCC(=O)NCCC[N+](C)(C)CCCCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 5.0 4.5 gram-positive +XPSHMDZCZFACKZ-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCC[N+](C)(C)CCCCCCCC)c(-c2ccc(OCC(=O)NCCC[N+](C)(C)CCCCCCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 5.5 5.0 gram-positive +NQEXBPOSRDIKBQ-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCC[N+](C)(C)CCCCCCCCCC)c(-c2ccc(OCC(=O)NCCC[N+](C)(C)CCCCCCCCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 5.0 4.0 gram-positive +XLEWIHSXKZQWGL-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NCCC[N+](C)(C)CCCCCCCCCCCC)c(-c2ccc(OCC(=O)NCCC[N+](C)(C)CCCCCCCCCCCC)c(CC=C)c2)c1.[Br-].[Br-] chembl_34 5.0 4.0 gram-positive +ZURHHXRCIAFMRH-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NC(CCCCN)C(=O)NCCCC)c(-c2ccc(OCC(=O)NC(CCCCN)C(=O)NCCCC)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HZPMCRVGNYXIMX-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NC(CCCCN)C(=O)NCCCCCC)c(-c2ccc(OCC(=O)NC(CCCCN)C(=O)NCCCCCC)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JXIJVVCFZLWWIN-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NC(CCCCN)C(=O)NCCCCCCCC)c(-c2ccc(OCC(=O)NC(CCCCN)C(=O)NCCCCCCCC)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SIDRQFZQAYYFCN-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCC)c(-c2ccc(OCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCC)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ISXHRCJRLLPQKW-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC)c(-c2ccc(OCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HITAAJBBUAKELS-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NC(CCCCN)C(=O)NCC23CC4CC(CC(C4)C2)C3)c(-c2ccc(OCC(=O)NC(CCCCN)C(=O)NCC34CC5CC(CC(C5)C3)C4)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +QNZREYDTWMBJEQ-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NC(CCCCN)C(=O)NCc2ccc(C(C)(C)C)cc2)c(-c2ccc(OCC(=O)NC(CCCCN)C(=O)NCc3ccc(C(C)(C)C)cc3)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OPVCQQGDEIRUAC-UHFFFAOYSA-N C=CCc1ccc(OCC(=O)NC(CCCCN)C(=O)NCc2ccc(-c3ccccc3)cc2)c(-c2ccc(OCC(=O)NC(CCCCN)C(=O)NCc3ccc(-c4ccccc4)cc3)c(CC=C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F chembl_34 4.5 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BKVXKVKAUFFGAM-PKNBQFBNSA-N Oc1cccc2ccc(/C=C/c3ccccc3)nc12 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JXPWBWRFRJKCNM-UHFFFAOYSA-N Oc1cccc2ccc(CCc3ccc4c(c3)OCO4)nc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +LLMFFOXSSQHNFR-UHFFFAOYSA-N Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)CC2 chembl_34 5.0 5.0 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QFNWXQOYUAXUAF-UHFFFAOYSA-N Oc1cccc(CCc2ccc(Oc3cc(CCc4cccc(O)c4)cc(O)c3O)cc2)c1 chembl_34 5.0 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] fungi +RLAKWLFUMAABBE-STJTYLQHSA-N CC[C@H]1[C@@H]2CCN3CC[C@@]4(C(=C2C(=O)OC)Nc2ccccc24)[C@@H]13 chembl_34 4.0 ['Aspidosperma type', 'Corynanthe type', 'Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GEJUXZYANAYHRZ-RTBURBONSA-N COc1cc([C@H]2Oc3ccc4[nH]cc5c4c3[C@H]2C(=O)NCC5)ccc1O chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +VPRVZLLGJDUVDH-FKLLLFIRSA-N C1=C\CCc2cc3c(o2)[C@@H]2N4CCCC/C=C\[C@H]4C[C@@]24CN(CCCC/1)CC[C@@H]34 chembl_34 5.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +BJJNQHURZGTUEE-UHFFFAOYSA-N O=C(NC1=CC=CC1)NC12CC3CC(CC(C3)C1)C2 chembl_34 8.0 [] [] [] acid-fast +RZSRHDHDZSNRMI-TVLKRMQJSA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@@]1(O)[C@@H](/C=C/C=C/C=C/C(=O)O)[C@@H]2CC=C(C)C[C@H]2[C@H]2O[C@]21C chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +BBGYMVBKLCHYNV-FHVFLQJHSA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +OHWHYUAMXYJZEC-MMBQCIKISA-N CC[C@@H](C)/C=C(\C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O chembl_34 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +UMJNSMGAKMOMGN-UCGSJFBRSA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +STEBRTSBVYQRLU-GUBPHPOBSA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(CO)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +MKFMCRKTWMJGHB-HIIGJWGWSA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +GEGSNPGPRRSEET-YWHCRWFKSA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O chembl_34 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +NPJNYFGRKDZAEC-IARGCXMMSA-N CC[C@@H](C)/C=C(\C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O chembl_34 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +XFJNIJPVVCTBGT-DIRHPPRBSA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1CCCCCCC(=O)O chembl_34 4.0 [] [] ['Terpenoids'] gram-positive +PFKXTRNHSHYLQQ-RHQKVFOASA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@@H]1CCCCCCC(=O)O chembl_34 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +CQLGIVVLIIWKOA-DOCDSJKYSA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/CO chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +GWDDCJKABLTNCZ-MYVBBMRNSA-N CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)OC chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +ZLVMESCTZLFPKC-ARUHXUMYSA-N COC(=O)/C=C/C=C/C=C/[C@@H]1C(C(C)=O)=C(C)C[C@@H]2CC(C)=CC[C@H]21 chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +GHQVYHAGYRWIOJ-LWHAFXLSSA-N CC[C@@H](C)[C@H]1O[C@@H]2[C@@H]3CC(C)=CC[C@H]3[C@H](/C=C/C=C/C=C/C(=O)O)[C@](C)(C1=O)[C@@H]2C chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +FHURERQIRSJIOU-NAQOKOANSA-N C=C(C1=C(C)C(OC)[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)OC)[C@H](O)[C@H](C)CC chembl_34 4.0 [] [] ['Polyketides'] gram-positive +LWXSRMPSBRFXSE-DMPUTEAISA-N C=C([C@@H]1C(C)=C[C@@H]2C[C@@](C)(O)CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O)[C@H](O)[C@H](C)CC chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +LAZAGYRJYMCUSE-QDVMFTRASA-N C=C([C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O)[C@H](O)[C@H](C)CC chembl_34 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +XGVKNFVULAUKNM-UHFFFAOYSA-N CC(C)=CCc1c(C)c(C(=O)O)c(O)c(CC=C(C)C)c1O chembl_34 4.0 4.0 [] ['Meroterpenoids'] ['Polyketides'] fungi +RXVGOEGRKKLIRR-UHFFFAOYSA-N CC(C)=CCc1c(C)cc(O)c(CC=C(C)C)c1O chembl_34 4.0 4.0 [] ['Meroterpenoids'] ['Polyketides'] fungi +IWEPIJRDQIRPIT-XYOKQWHBSA-N CC(C)=CCC/C(C)=C/Cc1c(O)cc(C)c(C(=O)O)c1O chembl_34 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +SXOCWLUWTFGULD-MDWZMJQESA-N CC(C)=CCC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O chembl_34 5.0 5.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] fungi +UEUMAXMCCDEOIJ-XYOKQWHBSA-N CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O chembl_34 6.0 4.0 ['Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +QOWGELSRYOUJOQ-RCCKNPSSSA-N CC(C)=CCC/C(C)=C/CC1(CC=C(C)C)C(C)=C(C(=O)O)C(=O)C(CC=C(C)C)=C1O chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +HEHJOHGXKFYURK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nnc(-c5ccc(Cl)cc5Cl)s4)CC3)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +KEZXXSBWDYAIRT-DEMZPNQFSA-N CC[C@H]1OC(O)(C(C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N3NCCC[C@@H]3C(=O)N(O)CC(=O)OC2C(C)C)CC[C@@H]1C chembl_34 7.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +CXZXHDWAIDZNFI-DEMZPNQFSA-N CC[C@H]1OC(O)(C(C)(O)C(=O)N[C@H](C(=O)N2NCCC[C@@H]2C(=O)N(O)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2NCCC[C@@H]2C(=O)N(O)CC(=O)O)C(O)C(C)C)CC[C@@H]1C chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LPONQYUTWSRJAL-LBPRGKRZSA-N COc1cc2c(c(O)c1OC)CO[C@](C)(O)C2=O chembl_34 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] fungi +TZCYJMSIMKQZTC-LYFYHCNISA-N CC[C@H](O)[C@H](O)C[C@H](C)O chembl_34 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] fungi +RMJZQUJXDRFLBQ-IYYSROKISA-N C/C=C/C[C@H](CO)[C@H](O)[C@H](C)O chembl_34 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] fungi +IPZQZZVVYIYYFO-ARSDKDGVSA-N C[C@@]12CC[C@@](O)(CO)[C@@H](C1)[C@]1(C)C[C@@H](O)C[C@]21C chembl_34 4.0 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +VJHAGIOPNBBLCF-XPABHHOTSA-N C[C@@]12CC[C@@](O)(CO)[C@@H](C1)[C@]1(C)CCC[C@]21C chembl_34 4.0 4.0 ['Gymnomitrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +VJHAGIOPNBBLCF-VYDRJRHOSA-N C[C@@]12CC[C@@](O)(CO)[C@@H](C1)[C@@]1(C)CCC[C@@]21C chembl_34 4.0 4.0 ['Gymnomitrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +FOGMIVGMJABAFR-JLZCTACVSA-N C[C@]12CCC[C@@]1(C)[C@@H]1C[C@@]2(C)[C@H](O)C[C@@]1(O)CO chembl_34 4.5 6.0 ['Gymnomitrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +BOBUWMAINZVWRJ-APIJFGDWSA-N C[C@@]12CC=C(CO)[C@@H](C1)[C@]1(C)CCC[C@]21C chembl_34 4.0 4.0 ['Gymnomitrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YXZBYKAIRPGABC-YZDFOLFKSA-N C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1 chembl_34 4.0 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +HPOOBNVRHNBKPV-QTVXIADOSA-N CC1=C[C@H]2[C@@H](C=C1)[C@H](C)CC[C@H]2[C@@H](C)CO chembl_34 4.0 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +DRZWPHIGCXUYPH-XAJHFOFHSA-N COC=C[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21 chembl_34 5.0 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +RAQUHJUXDKTAJG-QEOTZNIISA-N CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)CCCO chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +JYGAZEJXUVDYHI-DGTMBMJNSA-N CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O chembl_34 4.0 5.0 ['Arteminisin', 'Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +ZNIUTDJSWUVEBK-QEOTZNIISA-N CC1=C[C@H]2[C@@H](C=C1)[C@H](C)CC[C@H]2[C@@H](C)CCCO chembl_34 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +XMFUQFQBOIXATN-NEPJUHHUSA-N Cc1ccc2c(c1)C([C@@H](C)CO)=CC[C@H]2C chembl_34 4.0 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +GDKHIWBIRLCZPE-AGIUHOORSA-N CC1=CC2=C([C@@H](C)CO)CC[C@@H](C)[C@@H]2CC1 chembl_34 4.0 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +PIUSZJFEZXYOAT-QTVXIADOSA-N CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C=O chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +QNUDBVCYXVUYNO-PTIUUAQKSA-N CC(=O)OCCC[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21 chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +UOUUTZFKBNCKIN-DGTMBMJNSA-N CC1=C[C@H]2[C@@H](C=C1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O chembl_34 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +IHKDQYUGVSMVGH-WZRBSPASSA-N Cc1ccc2c(c1)[C@H]([C@@H](C)C(=O)O)CC[C@H]2C chembl_34 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +LXOOQMVRWXGSMD-QBFJFRMBSA-N CC(=O)OCCC[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2C[C@@H](O)C(C)=C[C@@H]21 chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +CUOIPEKXNJALIH-DYEKYZERSA-N Cc1ccc2c(c1)[C@H]([C@@H](C)C=O)CC[C@H]2C chembl_34 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +BLUAFEHZUWYNDE-NNWCWBAJSA-N C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 chembl_34 4.0 4.0 ['Arteminisin'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +RBXXNLFAFRBDMS-KEWKPILRSA-N CO[C@@H]1Cc2c(c(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO1 chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +FVEZUOUQAPMWJA-VLGVKETBSA-N CO[C@H]1OCc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +UGQBWYRVLMFTBF-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)c1cc(O)c(O)cc1C2=O chembl_34 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +APTZCLKUOGVKAZ-UHFFFAOYSA-N COC(=O)c1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O chembl_34 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +KGURUTJREKYULA-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1cc(CO)ccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +UMJCTADKPMCLGQ-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +RANOPUOYYZZASD-UHFFFAOYSA-N COc1cc2c(cc1O)C(=O)c1cc(C)ccc1C2=O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ASDLSKCKYGVMAI-UHFFFAOYSA-N O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O chembl_34 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +JYKHAJGLEVKEAA-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2cc(CO)ccc21 chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +LVVUFSDTCFVREO-ZZKLBATRSA-N OC[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)COC=C3)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +JRJWTHQYOKFMNP-BSKDJEKXSA-N C[C@H]1O[C@@H](Oc2c3c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccccc24)C=COC3)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +IQTZULUTJSWUHF-UHFFFAOYSA-N O=C1C2=C(C(=O)c3ccccc31)C(O)OCC2 chembl_34 7.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +ITHDFTLXPMEIQW-UHFFFAOYSA-N CCCc1n(CCc2ccccc2)c(C)c(C)[n+]1CCc1ccccc1 chembl_34 4.5 5.0 acid-fast +ATZMFWILWOZREK-UHFFFAOYSA-N CCCc1n(CCc2ccccc2)c(C)c(CC)[n+]1CCc1ccccc1 chembl_34 4.0 5.0 acid-fast +KTCMXJZUAJGNAU-UHFFFAOYSA-N CCCc1cc2n(CCc3ccccc3)cc(-c3ccccc3)cc-2[n+]1CCc1ccccc1 chembl_34 6.0 4.5 5.5 6.0 gram-positive +WNJYMBPXTMDOPO-UHFFFAOYSA-N CCCc1c(C)cn(CCc2ccccc2)c2cc(CCC)[n+](CCc3ccccc3)c1-2 chembl_34 5.0 4.0 5.0 5.0 fungi +MODAKKJNXAVFGH-UHFFFAOYSA-O CCCC1=[N+](CCc2ccccc2)C(C)(CCC(=O)c2ccccc2N)C(NCc2ccccc2)=C1 chembl_34 5.0 5.0 5.0 fungi +DUGGXGNWQZWAAS-RAJPTAFASA-N C[C@H]1C[C@@H](C)[C@@H]2[C@@H](/C=C/C=C/C(=O)O)[C@@H](C)C=C[C@H]2C1 chembl_34 5.0 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] fungi +WJAJFMSDUOWPPA-KONPQCLYSA-N Cc1cc2c(cc1O)[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1CC2 chembl_34 4.0 4.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RLJCBUKFIDXOQW-MLYOOKFZSA-N C=Cc1c(C)c(O)cc2c1CC[C@@H]1C(C)(C)[C@H](O)[C@H](O)C[C@@]21C chembl_34 5.0 5.0 ['Cleistanthane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +QFOYVEKCQUYJIG-GIIDOTFFSA-N CCCCCC1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +KBIOFCXQRFSJHV-KDXVRGMHSA-N CCCCCCCC1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)O1 chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WIBOXOFTRATSOA-OXVFOGPNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCSCC3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.5 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +RVYYDCPAOFZDBF-OSAMKMOFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCC(C)CC3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +DTYFOERSXUZANX-OSAMKMOFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCN(CC)CC3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 8.0 7.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FPXVMWFGXGMBRV-NBGOEYCHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N(C)CCN(C)C)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +RXLHERVHFPMGTH-OXVFOGPNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCCC3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +WOKKULPKLKIGPA-OXVFOGPNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCNCC3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 8.0 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KQNUGRJEPFXZMB-OXVFOGPNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCOCC3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +OMAXVCFCEBRYDY-FHIMZPHNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N(C)C)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.5 5.0 [] [] [] gram-positive +BDLXRKWYZQBTCK-NBGOEYCHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCN(C)CC3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +DHUHSZLOPVNUNL-RBFFAUQZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCC(N(C)C)CC3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OIPVHCZBSVMOCV-FHIMZPHNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NCCO)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 9.0 8.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZMIMCFNHFDNLMV-NBGOEYCHSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCCNCC3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +PVLZTLUGIHAGCY-JSASKSBWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccc(O)c(Br)c3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.5 [] [] [] gram-positive +LGPJUBGLONQWDL-WJZQRBOYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccccc3[N+](=O)[O-])c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 5.0 gram-positive +CJPPZIRKEPJWMH-JPTUWOJYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccc(OC)cc3O)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +BRVHWSWKULOALS-WKEVFTKUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3cccs3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] [] ['Terpenoids'] gram-positive +WQTNEAQRPUMDAN-ZSXJFNTPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccccc3Br)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.5 [] [] ['Terpenoids'] gram-positive +JIQIZNSZKGELJU-ZSXJFNTPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccc(F)cc3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 5.0 [] [] ['Terpenoids'] gram-positive +VITZPIHYJZZRQT-DURWCNFBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccc(OC)cc3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 [] [] ['Terpenoids'] gram-positive +UGAUOJADPSZSGY-PZOYNVSUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccc(C(F)(F)F)cc3)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +KJVIOMWSMMWQPO-OKJVFFSYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccc(F)cc3F)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +PDKWBLDAKYZNOS-DURWCNFBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N/N=C/c3ccccc3OC)c3ccsc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 [] [] ['Terpenoids'] gram-positive +HQJKMVXXMTWXSI-JTYWEPCZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCN(CC)CC3)c3ccccc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 5.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KDPNJZNHXSPPJN-DKJFQWAZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NCCO)c3ccccc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 8.0 8.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +MXZAJVKFHYEXPM-OLRHSRETSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCN(CC)CC3)cc(C(F)(F)F)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UCSHVWXFKOQOPS-HWFNTXPNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NCCO)cc(C(F)(F)F)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FFNFJGAQZYENNG-QPMOIFQFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nccc(N3CCN(CC)CC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MOEUXDMGHSDURK-ZGYJDKDVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nccc(NCCO)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZEFSDHGZCFSADP-DOMGCUCVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ncc(C)c(N3CCN(CC)CC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HKROMVOSULNUEM-IYKYHCBSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2ncc(C)c(NCCO)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VHNOFXLCKJZICF-GZZGKKDZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(N3CCN(CC)CC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OEDYQJBMSHYOOJ-VDKBELPMSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(NCCO)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +XUTZGERIBXABIG-HBPKTTGNSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N3CCN(CC)CC3)c3c(C)csc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.5 6.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +BNWFKZAFPBYOPJ-LEZLPOBVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NCCO)c3c(C)csc3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 6.0 [] [] ['Terpenoids'] gram-positive +LGFJRXXSMZTRGC-JBXPRTDRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(C)=C(C(=O)OC)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +XJYXSPLVEKVSQW-OQRHPSLBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(CC)=C(C(=O)OC)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.5 [] [] ['Terpenoids'] gram-positive +RYEIGFGFJKDNIU-ARTKGLJXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(CCC)=C(C(=O)OC)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +WBMZMDKVGIXVLQ-PAMPSVLVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(CCCC)=C(C(=O)OC)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +SUKHYTLSCAQYHB-PAMPSVLVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(CC(C)C)=C(C(=O)OC)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +ZLJDUXQHJRANTN-ZBTCUSKSSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(C(CC)CC)=C(C(=O)OC)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +LFCGVMWQEAYBKP-ISSDTGDZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(C)=C(C(C)=O)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +VNUWPGQHQZGRED-OQRHPSLBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(C)=C(C(=O)OCC)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +CFDPFUWCIOZHJG-ARTKGLJXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(C)=C(C(=O)OCCC)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JILPULSAWSLFQR-ARTKGLJXSA-N C=CCOC(=O)C1=C(C)N=C(SCC(=O)O[C@@H]2C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]34CCC(=O)[C@H]3[C@@]2(C)[C@H](C)CC4)NC1C chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +FUBNACLATKPGTC-IDPAGSHFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(C)=C(C(=O)OC(C)CC)C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +MSKOJQANMKVXHO-CZSWIPNESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OC)c(CC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +AZADHODXJBUDSA-YNDICEFOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OC)c(CCC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +LYGMLMYAQCLXGL-GJLILUAESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OC)c(CCCC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] [] gram-positive +BAZPMHMBADDIIM-GJLILUAESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OC)c(CC(C)C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +SUHWLMPWEXVFFA-QTENHZQVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OC)c(C(CC)CC)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +WGUDVGCNHYAHGV-YNDICEFOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OCCC)c(C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +COYROANMMDVSDP-YNDICEFOSA-N C=CCOC(=O)c1c(C)nc(SCC(=O)O[C@@H]2C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]34CCC(=O)[C@H]3[C@@]2(C)[C@H](C)CC4)nc1C chembl_34 6.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YVAWYMSAFURAKK-VKLXXZDPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OC(C)CC)c(C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +YXQXDXAHCSEVSD-GCYNEOGWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.O=C(O)/C=C/C(=O)O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IYNOKNAXTPUVSD-ZTZQLYKUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OC)c(C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +UPLMHOXBVKEWOI-JMJXMVJLSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(C)=O)c(C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] [] gram-positive +DNNNGVWCCNIZRO-CZSWIPNESA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)c(C(=O)OCC)c(C)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HPIWGAZPPTVSLL-YFIUHXTGSA-N CCCCCCCCCCCC[C@]1(C)C=C/C(=C2/C(=O)O[C@@H](CC(=O)O)C2=O)O1 chembl_34 6.0 5.5 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +LXKUCTOCHBKMKD-RBGXRVIRSA-N CCCCCCCCCCCC[C@]1(C)C=C/C(=C2/C(=O)O[C@@H](CC(=O)OC)C2=O)O1 chembl_34 6.0 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +DJPXTUZSLNWMFC-IJHXRMQLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCC#Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)C(=O)O[C@]12C chembl_34 5.5 4.0 gram-positive +UQJJIUKPVZFRBH-IJHXRMQLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCC#Cc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)C(=O)O[C@]12C chembl_34 6.0 5.0 gram-positive +DVRSTLBDIGLKGH-IJHXRMQLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCC#Cc3ccc4c(=O)c(C(N)=O)cn(C5CC5)c4c3)C(=O)O[C@]12C chembl_34 5.0 4.0 gram-positive +XNWULKRMZVBJJR-XFHNLAJHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC#Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)C(=O)O[C@]12C chembl_34 5.5 5.0 gram-positive +RLVRBEHQXUWWFB-XFHNLAJHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC#Cc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)C(=O)O[C@]12C chembl_34 6.0 4.0 gram-positive +USXASMUJDQSXKA-XFHNLAJHSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC#Cc3ccc4c(=O)c(C(N)=O)cn(C5CC5)c4c3)C(=O)O[C@]12C chembl_34 5.0 4.0 gram-positive +JOJBZXOPLNSCOJ-KNGXTJLGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCC#Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)C(=O)O[C@]12C chembl_34 5.5 4.0 gram-positive +IGIRETYCJJGNIN-KNGXTJLGSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCC#Cc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)C(=O)O[C@]12C chembl_34 6.0 4.0 gram-positive +PZNOXTYWYYUDSZ-MMWDQQETSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCCC#Cc3ccc4c(c3)c(=O)c(C(N)=O)cn4C3CC3)C(=O)O[C@]12C chembl_34 5.5 4.0 gram-positive +BUYZQPZFOAFNDO-IJHXRMQLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)C(=O)O[C@]12C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WDHLKTRLRJUWKK-IJHXRMQLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccc4c(c3)c(=O)c(C(N)=O)cn4C3CC3)C(=O)O[C@]12C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MGMQJWNBCSMZQS-JFDCLQPISA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +LDFBXRMJWDVBRI-TZHQRQDLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VCMTXVRRCQAVPU-TZHQRQDLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN3CCN(c4cc5c(cc4F)c(=O)c(C(N)=O)cn5C4CC4)CC3)C(=O)O[C@]12C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MPSBGOUUJWCLLF-STBAKLAASA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3)C(=O)O[C@]12C chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NTOVBQFKRKBXLS-IJHXRMQLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCC#Cc3ccc4c(c3)c(=O)c(C(N)=O)cn4C3CC3)C(=O)O[C@]12C chembl_34 6.0 5.0 gram-positive +STRYTJBTRFXWAE-MMWDQQETSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCCC#Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)C(=O)O[C@]12C chembl_34 5.0 4.0 gram-positive +XOHJGDMIWBLSHO-MMWDQQETSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCCC#Cc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)C(=O)O[C@]12C chembl_34 5.0 5.0 gram-positive +CGODJCVTQICVLZ-ZEIPXMPQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCCCC#Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)C(=O)O[C@]12C chembl_34 5.0 5.0 gram-positive +KXVNUTGJTKWIRY-ZEIPXMPQSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCCCC#Cc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)C(=O)O[C@]12C chembl_34 5.0 5.0 gram-positive +HMMWZLZBPFZYRY-IJHXRMQLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YXRMYASZCUSWSO-FIBAKTKNSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC/C=C\c3ccc4c(c3)c(=O)c(C(=O)O)cn4C3CC3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XTISGJQHPDNHMQ-NUZUSOGKSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HUKJKNLCRCVDRX-ZSUNZRFUSA-N C[C@H]1O[C@@H]2O[C@@H]3C4C(=O)c5cccc(O)c5C(=O)C4O[C@]3(C)[C@@]21O chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +ORFTVJKBOBEVKY-WSDKAUSLSA-N C[C@H]1O[C@]12[C@@H](O)O[C@H]1[C@]2(C)O[C@]2(O)C(=O)c3c(O)cccc3C(=O)[C@@]12O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +BXNOHPZTDIWHFB-GTPJKNLHSA-N C[C@H]1O[C@@H]2C3=C(O[C@]2(C)[C@@]1(O)C=O)C(=O)c1c(O)cccc1C3=O chembl_34 5.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +RZMDQYVFAAZVTQ-VIFPVBQESA-N CC(C)Cc1nc([C@H](C)C(=O)O)c(C(C)C)n(O)c1=O chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +SIIRGYXKTQZYMV-DGPRMSGASA-N C/C=C/C[C@@H](C)[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)CCCCCCCCC)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CO)CC(C)C)C(C)C chembl_34 5.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZMJHVBDZHOSGTE-GGWOSOGESA-N Cc1cc(C)c2c(/C=C/C=C/C(=O)O)c(CO)ccc2c1 chembl_34 4.0 [] [] ['Polyketides'] gram-negative +LPDVNGOVYMGORG-FWSXBYDLSA-N Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@H](C)C[C@H](C)[C@@H]2O chembl_34 4.0 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +RMLBKOQRHHEZRT-FQUSKTKXSA-N CC1C=C[C@H]2C[C@@H](CO)C[C@@H](C)[C@@H]2[C@H]1/C=C/C=C/C(=O)O chembl_34 5.0 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-positive +PEBDJKHDFHIHEQ-GGWOSOGESA-N Cc1ccc2cc(CO)cc(C)c2c1/C=C/C=C/C(=O)O chembl_34 6.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HWYMBNNIPSUGBN-FGWSJGOMSA-N Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@H](C)C[C@@](C)(O)C2=O chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +MJFFNRLZHDFFKC-KIHPJUIYSA-N CO[C@@]1(C)C=C[C@H]2C[C@@H](CO)C[C@@H](C)[C@@H]2[C@H]1/C=C/C=C/C(=O)O chembl_34 4.5 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +GOCBZKGYSNLDLC-MDKMTXLISA-N C[C@@H]1C[C@@H]2C=C[C@H](C)[C@H](/C=C/C=C/C(=O)O)[C@H]2[C@@](C)(O)C1 chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +YSMWLKJHKUURIP-SMFPEFKZSA-N C[C@H]1C=C[C@H]2C[C@@H](CO)C[C@](C)(O)[C@@H]2[C@H]1/C=C/C=C/C(=O)O chembl_34 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +WGCSETPVPVTTSA-WHVXERDFSA-N Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@H](C)C[C@@](C)(O)C2 chembl_34 5.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +KRPVYDQMVGELNW-GFXLAUGSSA-N C[C@@H]1C[C@H](CO)C[C@@H]2C=C[C@@](C)(O)[C@](O)(/C=C/C=C/C(=O)O)[C@@H]12 chembl_34 4.0 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +MJFFNRLZHDFFKC-YOBQNFGUSA-N CO[C@]1(C)C=C[C@H]2C[C@@H](CO)C[C@@H](C)[C@@H]2[C@H]1/C=C/C=C/C(=O)O chembl_34 4.5 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +QXSANWSGNOUGKC-SFBQTOCGSA-N Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@H](C)C[C@H](CO)C2 chembl_34 4.5 ['Decalins with side chains'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +SQRNZIGOQXVHCN-ZUVMSYQZSA-N Cc1cc(CO)cc2ccc(CO)c(/C=C/C=C/C(=O)O)c12 chembl_34 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +NQXICFDYESOEBK-QCKJEFJWSA-N COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](Cc4nn[nH]n4)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O chembl_34 7.0 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +IXNFUWCKVBKDSV-DXGQCXMISA-N COc1c(CCc2ccc(NC(=O)[C@H](CC#N)NC(=O)c3ccc(NC(=O)/C(C)=C/c4ccc(O)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)c(O)c2OC)c1O chembl_34 7.0 7.0 gram-positive +QXEBSVVLPZSMHI-YHPATAIZSA-N COc1c(/C=C/c2ccc(NC(=O)[C@H](CC#N)NC(=O)c3ccc(NC(=O)/C(C)=C/c4ccc(O)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)c(O)c2OC)c1O chembl_34 7.0 7.0 gram-positive +MXMMTFFOSRZMPS-PFGYTJAXSA-N COc1c(NC(=O)c2ccc(-c3cc4ccc(-c5ccc(NC(=O)[C@H](CC#N)NC(=O)c6ccc(NC(=O)/C(C)=C/c7ccc(O)cc7)cc6)cc5)cc4o3)c(OC)c2O)ccc(C(=O)O)c1O chembl_34 7.0 6.5 gram-positive +HHVVPCAUMPJJMB-CAUOTCODSA-N COc1c(NC(=O)c2ccc(-c3ccc4[nH]c(-c5ccc(NC(=O)[C@H](CC#N)NC(=O)c6ccc(NC(=O)/C(C)=C/c7ccc(O)cc7)cc6)cc5)nc4c3)c(OC)c2O)ccc(C(=O)O)c1O chembl_34 6.0 7.0 gram-negative +KEGXEZNASSDIMG-NFLIDOJHSA-N COc1c(/C=C(\F)c2ccc(NC(=O)[C@H](CC#N)NC(=O)c3ccc(NC(=O)/C(C)=C/c4ccc(O)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)c(O)c2OC)c1O chembl_34 8.0 8.0 gram-positive +WOFZQPGTGWQRGB-DXGQCXMISA-N COc1c(C#Cc2ccc(NC(=O)[C@H](CC#N)NC(=O)c3ccc(NC(=O)/C(C)=C/c4ccc(O)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)c(O)c2OC)c1O chembl_34 7.0 gram-positive +PEDPPJNRGPJAFG-DHZHZOJOSA-N Cc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(N1CCCC1)C(=O)N2 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DAGOPMBJSMEUQB-FAZXCSNRSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NC[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C(=O)N3)oc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MHNAAHULGPQDNI-UHFFFAOYSA-N CC(=O)NCCNc1nc(NCC(N)=O)nc(N(CCCN)CCCN)n1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +UERNPFGBSDYPBZ-UHFFFAOYSA-N CC(=O)NCCNc1nc(NCC(=O)NCCNc2nc(NCC(N)=O)nc(N(Cc3ccccc3)Cc3ccccc3)n2)nc(N(CCCN)CCCN)n1 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ODWQLKUAVXJLLA-UHFFFAOYSA-N CC(=O)NCCNc1nc(NCC(=O)NCCNc2nc(NCC(=O)NCCNc3nc(NCC(N)=O)nc(N(CCCN)CCCN)n3)nc(N(Cc3ccccc3)Cc3ccccc3)n2)nc(N(CCCN)CCCN)n1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UGGVWSZYKDSZBB-UHFFFAOYSA-N CC(=O)NCCNc1nc(NCC(=O)NCCNc2nc(NCC(=O)NCCNc3nc(NCC(N)=O)nc(N(Cc4ccccc4)Cc4ccccc4)n3)nc(N(CCCN)CCCN)n2)nc(N(Cc2ccccc2)Cc2ccccc2)n1 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RFDBQLQWGWUDCJ-UHFFFAOYSA-N CC(=O)NCCNc1nc(NCC(=O)NCCNc2nc(NCC(=O)NCCNc3nc(NCC(=O)NCCNc4nc(NCC(N)=O)nc(N(Cc5ccccc5)Cc5ccccc5)n4)nc(N(CCCN)CCCN)n3)nc(N(Cc3ccccc3)Cc3ccccc3)n2)nc(N(CCCN)CCCN)n1 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LPTJFNLPAWDCCJ-IRXDYDNUSA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FSTQEYACNLVIIX-FKBYEOEOSA-N CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WBAWCFPKJBRCOF-AWEZNQCLSA-N CCCCCCNC(=O)[C@@H](N)Cc1ccccc1 chembl_34 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CLQLPIIXXJSWSB-INIZCTEOSA-N CCCCCCCCNC(=O)[C@@H](N)Cc1ccccc1 chembl_34 4.0 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IBNTYEPEBCIFHD-SFHVURJKSA-N CCCCCCCCCCNC(=O)[C@@H](N)Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RVRKHEORHRPFBZ-FQEVSTJZSA-N CCCCCCCCCCCCNC(=O)[C@@H](N)Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RVRKHEORHRPFBZ-HXUWFJFHSA-N CCCCCCCCCCCCNC(=O)[C@H](N)Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GQMLJKLUGCJOOF-DEOSSOPVSA-N CCCCCCCCCCCCCCCCNC(=O)[C@@H](N)Cc1ccccc1 chembl_34 3.0 3.0 [] [] ['Alkaloids'] gram-positive +UEGMHPIJOZCPQU-INIZCTEOSA-N CCCCCCCCCCCCNC(=O)[C@@H](N)C(C)C chembl_34 5.0 5.5 [] [] [] gram-negative +JJKLIVJYSIQYCA-KRWDZBQOSA-N CCCCCCCCCCCCNC(=O)[C@@H](N)CC(C)C chembl_34 5.0 5.5 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +SRNOQVLKBNEKAX-DJNXLDHESA-N CCCCCCCCCCCCNC(=O)[C@@H](N)C(C)CC chembl_34 5.0 5.5 [] [] ['Alkaloids', 'Fatty acids'] gram-negative +COUBNCWKHARFPB-IBGZPJMESA-N CCCCCCCCCCCCNC(=O)[C@@H](N)c1ccccc1 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +YLWSHEIFCNBEPM-ZDUSSCGKSA-N C#Cc1cccc(NC(=O)[C@@H](N)CC(C)C)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +UJROHDYWJBVBEC-HQVZTVAUSA-N C#Cc1cccc(NC(=O)[C@@H](N)C(C)CC)c1 chembl_34 4.5 5.0 [] [] [] gram-negative +LBYVHWXCOKDORT-LBPRGKRZSA-N CCCCNC(=O)[C@@H](N)Cc1ccccc1 chembl_34 3.0 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZUBWMDZBIUYNQQ-MKXPYNMCSA-N C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)[C@H]1CC[C@H](CCCC)C(=O)O1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +BSLGQDNKHOEZOP-LLANFLKUSA-N C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)[C@H]1CC[C@H](CCC)C(=O)O1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +JRUYJIJSJUQHGO-SVHFCLBESA-N C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)[C@H]1CC[C@H](CC)C(=O)O1 chembl_34 4.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +CGQPFQCMMOUYKH-IAMVIKHJSA-N C/C=C1\NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@](C)([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O chembl_34 5.5 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CGQPFQCMMOUYKH-LDBMRMDESA-N C/C=C1\NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@](C)([C@H](C)O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O chembl_34 5.5 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UIJFJALYILQKHY-AOVHFKGCSA-N C=C1NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WGFDJXKDVWXPNP-RZJASHSWSA-N C/C=C1\NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CN(C)C1=O chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QVZPXYVDBVJWQO-DURPIYEZSA-N C/C=C1\NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)NC(=O)c2csc(n2)[C@@H](C)NC(=O)CNC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IGOMNRZBTQVLBU-GBBGEASQSA-N C=C1C[C@]23CC[C@@H]4C(CO)(CO)CC(=O)C[C@@]4(C)[C@@H]2CC[C@H]1C3 chembl_34 6.0 6.0 ['Kaurane and Phyllocladane diterpenoids', 'Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SAMBWAJRKKEEOR-UHFFFAOYSA-N COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC chembl_34 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +AILITKIXNVMXPF-WUAATOCISA-N C=C1C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CC(=O)C[C@](C)(CO)[C@@H]1C[C@@H]3O chembl_34 4.0 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SFVUMHNKSNLXEM-GWKMRCFFSA-N C/C=C/c1ccccc1/C=C/C=C/C(O)Cc1cc(=O)c2ccccc2[nH]1 chembl_34 5.0 4.0 5.0 [] [] [] fungi +QHXGGYPKIQAGGZ-OTQSXPAESA-N C/C=C/c1ccccc1C/C=C/C=C\Cc1cc(=O)c2ccccc2[nH]1 chembl_34 5.0 4.0 5.0 [] [] ['Alkaloids'] fungi +MHZFXAXEBDYGSA-HMFVHZDTSA-N C/C=C/c1ccccc1C/C=C/C=C\CC(=O)O chembl_34 5.0 5.0 5.0 [] [] ['Polyketides'] fungi +YGTPKDKJVZOVCO-KELBJJLKSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O chembl_34 6.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +XLMXLFRJEYNHMO-RRXYFVOQSA-N C/C=C(\NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)[C@H]([C@@H](C)O)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)NCC(C)=O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FPLMIPQZHHQWHN-UHFFFAOYSA-N COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WVKDNXCJNZHRBC-UHFFFAOYSA-N CCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC.Cl.Cl.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RGOXCPHFUPEUPU-UHFFFAOYSA-N CCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KTYZDJITGPSBGK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC.Cl.Cl.Cl chembl_34 6.0 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ICLGEKOXANPPOY-UHFFFAOYSA-N CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1cccc2ccccc12.Cl.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MQCVMBOFRWKETD-UHFFFAOYSA-N CCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCOCc1ccccc1.Cl.Cl.Cl chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VMVNBZLMSHFAHI-UHFFFAOYSA-N CCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCOCc1ccc(OC)cc1.Cl.Cl.Cl chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DSPNYXCCYHCWFH-UHFFFAOYSA-N CCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1cccc2ccccc12.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QKCIDWRHZNQEOA-UHFFFAOYSA-N CCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCOCc1ccccc1.Cl.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RPGWAOZFRQKRLF-UHFFFAOYSA-N CCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1ccc(Cl)cc1.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FNYWPNGAPJHGNY-UHFFFAOYSA-N CCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1ccc(N)cc1.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YKHITTILTIJXOQ-UHFFFAOYSA-N CCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1ccccc1.Cl.Cl.Cl chembl_34 4.5 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FNYQUSIQGIZQAE-UHFFFAOYSA-N CCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1ccc([N+](=O)[O-])cc1.Cl.Cl.Cl chembl_34 5.0 5.0 gram-positive +ZRIZCQRGHJLPON-UHFFFAOYSA-N CCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCC.Cl.Cl.Cl chembl_34 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QMGSZMRNYRJXDG-UHFFFAOYSA-N CCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1c[nH]c2ccccc12.Cl.Cl.Cl.Cl chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +CKMHUCQDRXOVQS-UHFFFAOYSA-N CCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1c[nH]c2ccccc12.Cl.Cl.Cl.Cl chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +MAMUHWFDBOLSJR-UHFFFAOYSA-N CCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UPEKCSOBRDHZBC-AMHJZQSVSA-N CCCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CSAPPGXADCLFCH-JCDWYFRHSA-N CCCCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PTROTWWWOHTREX-UHFFFAOYSA-N CCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MIPRXXFOCVCLEQ-JCDWYFRHSA-N CCCCC/C=C\CCCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCCC/C=C\CCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UKATVXRIXOICLU-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCOP(=O)(CCN(CCCN)CCCN)OCC12CC3CC(CC(C3)C1)C2)OCC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GWXSXNYRMKKBTN-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCOP(=O)(CCN(CCCN)CCCN)OCCC12CC3CC(CC(C3)C1)C2)OCCC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UBMKNTUAHRQUNO-UHFFFAOYSA-N CCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OCETVLFKLNEHKK-UHFFFAOYSA-N CCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QGGZTBVRCJOALK-AMHJZQSVSA-N CCCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VTNKZCLPPFHYBO-JCDWYFRHSA-N CCCCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GOJRVRZBAGQFNE-JCDWYFRHSA-N CCCCC/C=C\CCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCC/C=C\CCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NQGLZTJUSVCGCM-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCCCOP(=O)(CCN(CCCN)CCCN)OCC12CC3CC(CC(C3)C1)C2)OCC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XDXFNZIGJXTDMN-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.N=C(N)NCCCN(CCCNC(=N)N)CCP(=O)(OCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCC12CC3CC(CC(C3)C1)C2)OCC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LZUKVWHLBGVLMK-HSDOXXOSSA-N CCC/C=C\CCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCC/C=C\CCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ODCCPSSPDYOQOJ-JEWKFECASA-N CC/C=C\CCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCC/C=C\CC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NIAHJZCUACAIMY-UHFFFAOYSA-N CCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MZIHJLJVJAXYCZ-UHFFFAOYSA-N CCCCCCCCOP(=O)(CCN(CCN)CCN)OCCCCCCOP(=O)(CCN(CCN)CCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BCRAKLUPGIXLLW-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC1CCCCC1)OCCCC1CCCCC1 chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JTOIYLSKXATRCU-AMHJZQSVSA-N CCCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SNXITEWSRLEPRD-AMHJZQSVSA-N CCCC/C=C\CCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCC/C=C\CCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HCGSDLIGNPAFSO-AMHJZQSVSA-N CCCC/C=C\CCOP(=O)(CCN(CCN)CCN)OCCCCCCOP(=O)(CCN(CCN)CCN)OCC/C=C\CCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Fatty acids'] gram-positive +ACHZXUCUKNSXPG-JCDWYFRHSA-N CCCCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GGRTYQNIOXVVAV-UHFFFAOYSA-N CCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GMGNYEKWRCGFMR-JCDWYFRHSA-N CCCCC/C=C\CCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCC/C=C\CCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UNQDYPPYEIBJBS-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCC12CC3CC(CC(C3)C1)C2)OCCC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WAVPGNVLVKNQCN-UHFFFAOYSA-N CCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HMACHNFJYLWONY-LKVDFHQISA-N CCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QCTWIKYLWKUDHS-LKVDFHQISA-N CCC/C=C\CCOP(=O)(CCN(CCN)CCN)OCCCCCCCOP(=O)(CCN(CCN)CCN)OCC/C=C\CCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +OPQYPBWKFSHDMK-UHFFFAOYSA-N CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NNAHRIWGIDLALD-UHFFFAOYSA-N CCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GMSBFQSHFCKGFF-UHFFFAOYSA-N CCCCCCOP(=O)(CCN(CCN)CCN)OCCCCCCCCOP(=O)(CCN(CCN)CCN)OCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KHZOVJRKUGMAFG-HOSMVMOESA-N CCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PMRRLJGFKVZQEV-UHFFFAOYSA-N CCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NXMZKFVTRGWKPA-UHFFFAOYSA-N CCCCCCCCOP(=O)(CCN(CCN)CCN)OCCCCCCCCOP(=O)(CCN(CCN)CCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SFMPOZRVPAQLCA-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1ccccc1)OCCc1ccccc1 chembl_34 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FFMROTBQTNLAEU-UHFFFAOYSA-N CC(C)COP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC(C)C.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +NSBMKKFAIMJEBA-UHFFFAOYSA-N CCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WNNVIKSYLFNHMG-UHFFFAOYSA-N CCCCOP(=O)(CCN(CCN)CCN)OCCCCCCCCCCOP(=O)(CCN(CCN)CCN)OCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +COMZAWCAPVEBSJ-UHFFFAOYSA-N CCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WRJMSRWXFSQDML-UHFFFAOYSA-N CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LNVIJDAIDMYDMT-UHFFFAOYSA-N CCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +UWISPYCNJQTQBS-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1ccccc1)OCCc1ccccc1 chembl_34 5.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LZVXYWKXSGRTEN-UHFFFAOYSA-N CCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MLSCTQBGTKROLH-UHFFFAOYSA-N CC(C)COP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC(C)C.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OOUAFLMEAVSCAB-UHFFFAOYSA-N CCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MLNOATMKVHLZGP-UHFFFAOYSA-N CCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VXQJQFSFUDYFKC-UHFFFAOYSA-N CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +LSBWJNKPPNHIRR-UHFFFAOYSA-N CCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BNPJTBGJHMBMAM-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1ccccc1)OCCc1ccccc1 chembl_34 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WJJOKXYMWPTDAT-UHFFFAOYSA-N CC(C)COP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC(C)C.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +AUCPHUDDTVTHPH-UHFFFAOYSA-N CCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.5 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GTDKJTWZGKCFCQ-UHFFFAOYSA-N CCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HWSUZWOZTQDEAZ-UHFFFAOYSA-N CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PDTVUWVCNZNMKN-HSDOXXOSSA-N CCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +AGRLXYKQNQRQHC-JEWKFECASA-N CC/C=C\CCCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCCC/C=C\CC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FXOHQYGXWTZFRA-HSDOXXOSSA-N CCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BWDCCZYFYINYFC-JEWKFECASA-N CC/C=C\CCCOP(=O)(CCN(CCCN)CCCN)OCCCCCOP(=O)(CCN(CCCN)CCCN)OCCC/C=C\CC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 4.5 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HFZHVVLAMCNLFT-UHFFFAOYSA-N CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GRUIDAYZSVZABH-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC1CCCC1)OCC1CCCC1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OPPFSPFZSQTLNK-HSDOXXOSSA-N CCC/C=C\CCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC/C=C\CCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SJVXBNAMDCCWHT-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCc1ccccc1)OCCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GJLQFDXNKWHTCX-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCN(CCN)CCP(=O)(OCCCCCCOP(=O)(CCN(CCN)CCN)OCCc1ccccc1)OCCc1ccccc1 chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GSRIJHBGSZYOAK-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.N=C(N)NCCCN(CCCNC(=N)N)CCP(=O)(OCCCCCCCOP(=O)(CCN(CCCNC(=N)N)CCCNC(=N)N)OCCCC(F)(F)F)OCCCC(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WNTQNYCSMAWLHB-UHFFFAOYSA-N CCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WOPSROJCXGRKBS-UHFFFAOYSA-N CCCCCOP(=O)(CCN(CCN)CCN)OCCCCCCCCOP(=O)(CCN(CCN)CCN)OCCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 5.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +JXRALJIKWDMULQ-UHFFFAOYSA-N Cl.Cl.Cl.Cl.Cl.Cl.NCCCN(CCCN)CCP(=O)(OCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC(F)(F)F)OCCCC(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +TZTCECDVJHOBEC-UHFFFAOYSA-N CCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RAFWZBYNETYEGW-UHFFFAOYSA-N CC(C)COP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC(C)C.Cl.Cl.Cl.Cl.Cl.Cl chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DMKNUYDNDOZDIP-IAEWNIKISA-N CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@@]1(C[C@@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31)C(=O)N2 chembl_34 5.0 5.5 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +DMKNUYDNDOZDIP-DJDDDMAGSA-N CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@@]1(C[C@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31)C(=O)N2 chembl_34 4.0 5.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +BOHBJSPVIFBBRI-XYXWALGWSA-N CC1=C[C@@]2(C)[C@@H]3C(=O)[C@@]4(C[C@@H]2O)C(=O)NC(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)[C@H]4O chembl_34 5.0 5.5 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +PPOYARMYDABMFX-XVGRTWBRSA-N C=C[C@H]1C=C[C@@H]2[C@@H]3[C@@H](Oc4ccc(cc4)C[C@@]4(O)C[C@H](C(=O)N4)C(=O)[C@@H]13)[C@@H]1CC[C@@H](C)C[C@@]21C chembl_34 6.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +XGVNDGJTADTTOH-ARENGAEHSA-N C[C@@H]1C[C@H](C)[C@H]2[C@H]3Oc4ccc(cc4)C[C@]4(O)C[C@]5(C[C@H](O)OO[C@@]6(C)[C@H]7O[C@@]7(C)[C@H]([C@H]3[C@H]6C5=O)[C@]2(C)C1)C(=O)N4 chembl_34 4.0 4.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XLNGKUVJTRUXGF-GGGHLTRXSA-N CO[C@@]12Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@](C[C@H](O)OO[C@@]5(C)[C@H]5O[C@@]5(C)[C@H]4[C@]4(C)C[C@H](C)C[C@H](C)[C@@H]34)(C1)C(=O)N2 chembl_34 4.0 4.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +AKUAGDSHKUBAIZ-ZUGABKLXSA-N CC(=O)[C@@H]1[C@@H]2[C@H](Oc3ccc(cc3)C[C@]3(O)C[C@]4(C[C@@H](O)[C@](C)(C=O)[C@@H]2C4=O)C(=O)N3)[C@@H]2[C@@H](C)C[C@@H](C)C[C@]21C chembl_34 4.0 4.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KHVIXDAVPLFLHA-YUVYPMEWSA-N CO[C@@]12Cc3ccc(cc3)O[C@H]3[C@H]([C@H]4C(=O)[C@](C[C@@H](O)[C@]4(C)C=O)(C1)C(=O)N2)[C@@H](C(C)=O)[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31 chembl_34 4.0 4.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +RHWUVEFQIICMCY-LWZBBKNSSA-N C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@@H](Oc4ccc(cc4)C[C@@]4(O)C/C(=C(/O)[C@H]31)C(=O)N4)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C chembl_34 5.0 5.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GAPPHVJLWSRLAC-VBMKUXCYSA-N C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@@H]4C(=O)[C@H]31)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C chembl_34 4.0 4.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +VZYOGXGVEZZUCQ-PCWCUZKESA-N C[C@@H]1C[C@H](C)[C@H]2[C@H]3Oc4ccc(cc4)C[C@]4(O)C/C(=C(/O)[C@H]5[C@H](C)[C@H]6O[C@@]6(C)[C@H]([C@H]35)[C@]2(C)C1)C(=O)N4 chembl_34 4.0 5.0 ['Pyrrocidine tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ISZBRYFTLHOVBD-UHFFFAOYSA-L CC[n+]1ccn(-c2ccc(C#Cc3ccc(-n4cc[n+](CC)c4)cc3)cc2)c1.[Br-].[Br-] chembl_34 4.0 5.0 gram-negative +DELRPJHKZFULSC-UHFFFAOYSA-L CCCC[n+]1ccn(-c2ccc(C#Cc3ccc(-n4cc[n+](CCCC)c4)cc3)cc2)c1.[Br-].[Br-] chembl_34 5.5 5.0 gram-positive +DPRVEFBUPFPFIA-UHFFFAOYSA-L CCCCCC[n+]1ccn(-c2ccc(C#Cc3ccc(-n4cc[n+](CCCCCC)c4)cc3)cc2)c1.[Br-].[Br-] chembl_34 5.5 4.0 gram-positive +WAORPRJSXLLHQG-UHFFFAOYSA-L CCCCCCCC[n+]1ccn(-c2ccc(C#Cc3ccc(-n4cc[n+](CCCCCCCC)c4)cc3)cc2)c1.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +DXNBZJHHNRNLLT-UHFFFAOYSA-L C(#Cc1ccc(-n2cc[n+](Cc3ccccc3)c2)cc1)c1ccc(-n2cc[n+](Cc3ccccc3)c2)cc1.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +JZLJIZXOUXJOHH-YHPRVSEPSA-L CCCCCC[n+]1ccn(-c2ccc(/C=C/c3ccc(-n4cc[n+](CCCCCC)c4)cc3)cc2)c1.[Br-].[Br-] chembl_34 6.0 6.0 gram-positive +TWNMSYWXEDYRTD-UHFFFAOYSA-L CCCCCC[n+]1ccn(-c2ccc(CCc3ccc(-n4cc[n+](CCCCCC)c4)cc3)cc2)c1.[Br-].[Br-] chembl_34 6.0 5.0 gram-positive +PKOUCLFXDNESPF-UHFFFAOYSA-L CCCCCC[n+]1ccn(CCCCn2cc[n+](CCCCCC)c2)c1.[Br-].[Br-] chembl_34 3.5 4.0 gram-negative +DHPDCUCOKVREAT-UHFFFAOYSA-L CCCCCCCC[n+]1ccn(CCCCn2cc[n+](CCCCCCCC)c2)c1.[Br-].[Br-] chembl_34 5.0 4.0 gram-positive +QYWXUVBYIJKITE-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(Sc1nc2ccccc2[nH]1)c1ccccc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ADBNMGZLZMEADH-UHFFFAOYSA-N O=C(CC(Sc1nc2ccccc2[nH]1)c1ccccc1)c1cc2ccccc2oc1=O chembl_34 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OTJWBLCMLHZPFZ-UHFFFAOYSA-N O=c1oc2ccccc2c(O)c1C(Sc1nc2ccccc2[nH]1)c1ccc(O)cc1 chembl_34 4.0 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +DNFIQPXMXVGRAP-SLMZUGIISA-N O=c1oc2ccccc2cc1/C(Cn1cnc2ccccc21)=N\OCc1ccc(Cl)cc1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CZXIHCCKPJZECS-GQDLTGKKSA-N CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](NCc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)[C@@H](OC(C)=O)[C@@H]1OC(C)=O chembl_34 6.0 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IKGXIBQEEMLURG-NVPNHPEKSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JZAAYFSAWNZSJV-POURPWNDSA-N COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(O)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +HYYFMAJJVOJGLP-LLVKDONJSA-N CCNC(=O)Nc1nc2nc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1 chembl_34 7.5 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +VYOYUDLMKAESBN-NFQMXDRXSA-N CC(C)Cn1ncn(-c2ccc(N3CCN([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nc2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +VZSPATWREBYGAU-NIYFSFCBSA-N CC(C)n1ncn(-c2ccc(N3CCN([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cn2)c1=O chembl_34 6.5 [] [] ['Alkaloids'] fungi +ZEZDSXRFCUDMSY-NIYFSFCBSA-N CC(C)n1ncn(-c2ccc(N3CCN([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)nc2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +VAJCWIXLUKIQHC-IIMAJNMQSA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4ccc(OC(F)(F)F)cc4)c3=O)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +VHRGUPRLMVLHJL-IIMAJNMQSA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4ccc(C(F)(F)F)cc4)c3=O)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +PBNGOGOLEIBZPU-PRAQEBQASA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +BLQPPOZBSHQFJW-IIMAJNMQSA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4cccc(C(F)(F)F)c4)c3=O)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +OGBMXAFPVXBGLT-HZAQMHFWSA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4C(F)(F)F)c3=O)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +YWEWYQJDRFDNLG-IIMAJNMQSA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4ccc(C(F)(F)F)cc4)c3=O)nc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +NPHCLQPDGNVMDS-IIMAJNMQSA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4ccc(OC(F)(F)F)cc4)c3=O)nc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +MCZDILFEHUBONL-PRAQEBQASA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)nc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +AMLRYRUQLMJATQ-IIMAJNMQSA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4cccc(C(F)(F)F)c4)c3=O)nc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +GHFIRGQXHBHXAT-HZAQMHFWSA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4C(F)(F)F)c3=O)nc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +HEAOYZUDBIUSJN-JPZYQRIQSA-N C[C@@H](N1CCN(c2ccc(-n3cnn(Cc4ccc(OC(F)(F)F)cc4)c3=O)cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.0 [] [] ['Alkaloids'] fungi +MYRBRWOQUUORPI-AVRWGWEMSA-N C[C@H](n1nnc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +KFLGDIFLUBEJKU-VVVCHXIZSA-N C[C@@H](N1Cc2sc(Br)nc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] fungi +NVUMNDYQZABYEB-JCQPUDPBSA-N C[C@@H](N1Cc2nc(-c3ccc(F)cc3)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 [] [] ['Alkaloids'] fungi +VRNGGLOYJOFGFW-BOLFVOFMSA-N C[C@@H](N1C(=O)N(c2ccc(-n3cnnn3)cc2)CC1O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 4.5 ['Benzodiazepine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KONQLUBXBXZIGT-BJCSOWBESA-M CC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1.[Cl-] chembl_34 8.0 fungi +QCFZHCMAIPUVPD-HQCKUGCDSA-M CC(C)C(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1.[I-] chembl_34 8.0 fungi +AFJOFUBXVABJTL-UCDZECIYSA-M C[C@@H](N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)[C@](O)(Cn1c[n+](COC(=O)C(C)(C)C)cn1)c1ccc(F)cc1F.[I-] chembl_34 8.0 fungi +VJLZDXWWHFCMOZ-QLJRNCDXSA-M CCC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1.[I-] chembl_34 8.0 fungi +WCXCIVQIKLEDEY-RDKVGVMLSA-M CC(C)CCC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1.[I-] chembl_34 8.0 fungi +NVSXAGQSZZFFCU-GJJVMBJOSA-M CC(C)COC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1.[I-] chembl_34 8.0 fungi +IBXDARCYHXHCLJ-UCDZECIYSA-M C[C@@H](N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)[C@](O)(Cn1c[n+](COC(=O)OC2COCOC2)cn1)c1ccc(F)cc1F.[I-] chembl_34 8.0 fungi +IAWJSVAOMNQMSA-UCDZECIYSA-N CC(=O)NCCOC(=O)OC[n+]1cnn(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)N2CCN(c3ccc(-n4cnnn4)cc3)C2=O)c1.[I-] chembl_34 8.0 fungi +NCECZODUGHLMAP-MZNJEOGPSA-N C[C@@H](N1CCN(c2ccc(-n3cccn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 [] [] ['Alkaloids'] fungi +HDNBVULTLRCKRZ-WAIKUNEKSA-N C[C@@H](N1CCN(c2ccc(-n3cncn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 ['Carboline alkaloids', 'Quinazoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] fungi +FTIPDZYOVFQUCK-WAIKUNEKSA-N C[C@@H](N1CCN(c2ccc(-n3ccnn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LMKAKDXMHXKJEY-IVZQSRNASA-N C[C@@H](N1CCN(c2ccc(-n3ncnn3)cc2)C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 8.0 ['Benzodiazepine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +CLINAPYUTVBIPZ-PLIXZCSPSA-N C[C@@H](S[C@H]1CO[C@H](/C=C/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.5 [] [] [] fungi +GJJFWGQGJJGJEO-UHFFFAOYSA-N COc1c(O)ccc2c1cnc1c3cc4c(cc3ccc21)OCO4 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +HWFYWIVOYBPLQU-SREVYHEPSA-N CCCC/C=C\CCCCCCCc1cc(=O)c2ccccc2n1C chembl_34, spark 5.0 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZFSBLGZIXNZKNJ-UHFFFAOYSA-N COc1cc2c(cc1OC)-c1cc(CC(C)=O)c3cc4c(cc3c1N(C)C2)OCO4 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +RXCVIJCDPFDCTN-UHFFFAOYSA-N COc1cc2c(cc1O)CCNC21CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C(C#N)C3CC5CC(C)C(OC)C(O)C5C(C21)N3C)OCO4 chembl_34 7.0 acid-fast +CLKZPQNKNPCQGL-IWQZZHSRSA-N OC12C=C(c3nccc4c3[nH]c3ccccc34)C3CCN(CCCC/C=C\CC1)CC31CC34CCC(CCCN3C21)O4 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VAGAHQGPIKRLLK-UHFFFAOYSA-N CSC1=C(CCNC(C)=O)c2nc3ccccc3c3ccnc(c23)C1=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +SPKMIJDJCURLNV-UHFFFAOYSA-N CSc1cnc2c3c(nc4ccccc4c13)C(CCNC(C)=O)=CC2=O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GOVYAIZYFGHCQC-UHFFFAOYSA-N CC(=O)NCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)OCS2 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +GUSIRVISUKPQFL-UHFFFAOYSA-N CC(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IHFPKDUIXNIBMM-UHFFFAOYSA-N CC(=O)NCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)NC(=O)CS2 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XTMJHKZIMNXONS-UHFFFAOYSA-N COc1cc2c(cc1O)CCNC21C[S+]([O-])C2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C(C#N)C3CC5CC(C)C(OC)C(O)C5C(C21)N3C)OCO4 chembl_34 6.0 acid-fast +SABDUJMZZVLRAS-UHFFFAOYSA-N O=C1c2scnc2-c2nccc3c2c1nc1ccccc13 chembl_34 6.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +WNBPHPUDHNOUMV-VDHGRZNRSA-N On1ccc2c3ccccc3nc-2c1C1=CC2(O)CCC/C=C\CCCN3CCC1C1(CC4/C=C\CCCCN4C21)C3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YPRWDJLQPBDJAW-UHFFFAOYSA-N COC(=O)C1=C2Nc3ccccc3C23CCN2C(O)C4(CC5CC67CC(=O)OC6CCN6CCC8(c9cccc(OC)c9N(C4)C58)C67)C4OCCC4(C1)C23 chembl_34 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XYXVQWAPEQXRET-UHFFFAOYSA-N COc1ccc(CCc2cc(OC)c3ccccc3n2)cc1OC chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GBEBHUXJNVPKMN-UHFFFAOYSA-N CCCCCc1cc(OC)c2ccccc2n1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QRYQKXWZOXSQAJ-UHFFFAOYSA-N CN1c2ccccc2CCC1CCc1ccc2c(c1)OCO2 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RIXOVHWIYRZQDC-UHFFFAOYSA-N COc1cc(CCc2ccc3c(c2)OCO3)nc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MBIROIXKTFTFJX-UHFFFAOYSA-N COc1ccc(CCC2CCc3ccccc3N2C)cc1OC chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QYEMNJMSULGQRD-UHFFFAOYSA-N Cn1c(=O)ccc2ccccc21 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +LHIFPLJVJKKRTD-UHFFFAOYSA-N COc1ccc2cc1Oc1ccc(cc1)CC1NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 chembl_34 7.0 ['Isoquinoline alkaloids', 'Tetrahydroisoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +DOUULZLWVARYRD-UHFFFAOYSA-N COc1ccc2cc1-c1cc(ccc1O)CC1NCCc3cc4c(cc31)Oc1c(c(OC)cc3c1C(C2)N(C)CC3)O4 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +DQIJJKSVYLLDQW-UHFFFAOYSA-N COc1ccc2cc1-c1cc(ccc1O)CC1c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)C(C2)N(C)CC3 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +RNSBFHHWMMKJAM-UHFFFAOYSA-N COc1cc2c(c3c[n+](C)c4c5cc6c(cc5ccc4c13)OCO6)OCO2 chembl_34 5.0 acid-fast +SBVRPBAVNZNLKX-UHFFFAOYSA-N COc1cc2c3c(OC)cc4c(c3c[n+](C)c2c2cc3c(cc12)OCO3)OCO4 chembl_34 5.0 acid-fast +KKMPSGJPCCJYRV-UHFFFAOYSA-N COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5 chembl_34 5.0 acid-fast +LVWAKZBZWYHYCJ-UHFFFAOYSA-N COc1ccc2c(c1OC)C(OC)N(C)c1c-2ccc2cc3c(cc12)OCO3 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +QZIJFJAEECAMHS-UHFFFAOYSA-N COc1cc2c(c3c1-c1ccc4cc5c(cc4c1N(C)C3OC)OCO5)OCO2 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +MFDADOYAAWFHON-NCWDZEHNSA-N CC(=O)C[C@H]1CC2C(C3c4[nH]c5ccccc5c4CCN31)C(O)C13CC/C=C\CCCCN1CC21CC/C=C\CCCCNC13 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MFDADOYAAWFHON-MXRUVDILSA-N CC(=O)C[C@@H]1CC2C(C3c4[nH]c5ccccc5c4CCN31)C(O)C13CC/C=C\CCCCN1CC21CC/C=C\CCCCNC13 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RFPUTOSCASFEEO-AWEZNQCLSA-N COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCC[C@H]1C3 chembl_34 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NEQVOBXBOFZEMR-UHFFFAOYSA-N COc1cc2c(cc1OC)-c1c3c(cc4ccnc(c14)C2=O)OCO3 chembl_34 4.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +YNWJEUJZYKLCJG-UHFFFAOYSA-N COc1cc2c(cc1OC)-c1c3c(cc4c1C(C2)NCC4)OCO3 chembl_34 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +HNDXPZPJZGTJLJ-UEJFNEDBSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 chembl_34 5.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +IHJKKUFHLWJRNI-HFZQUGABSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1 chembl_34 7.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VWAMTBXLZPEDQO-YLEQEPNMSA-N CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C chembl_34 5.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ALWWDYSISSHIAA-QDVYKKEESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)C[C@@H](O)[C@H]1OC chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VPVQSKONIULWRI-GDLQSTFJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +RWDHCYPAYDLNSW-FKRYAQFOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UPEHOGVLCWTGAR-NLCGWVTRSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AZRUCCFTSHLJLH-LDMPPBJASA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HXAZKAMWTTVQTI-XAVRLVDKSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1 chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XQQSXVFRSJIKNI-JOMAPVKXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC chembl_34 6.0 6.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KEKFZXAMRNXLDM-OOPVMVMMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(OC)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LQNFIWGLGJXYOU-PXHSYNHISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +MNLGSSIOFKGSTL-ISASIDELSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SBWQWTLCZDASCE-WWHZKRLESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NKVIGSVZQHDGII-WWHZKRLESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(Br)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 7.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JYEFFYZZLZZCCP-WWHZKRLESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc([N+](=O)[O-])cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 7.0 4.0 gram-positive +BALBSPOUMSRYET-TVZNHFPMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(O)c(OC)c2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +APHDCWQSYSFUQP-KFWDWKESSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2c(OC)cc(OC)cc2OC)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AFUICNGDIFHEFM-MLEBJBNNSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(NC(C)=O)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BOCOWLCWBDBUAV-HWBXBDLQSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SVIBSISUDDVNTB-DMJITXGGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SCPXFJMIFBXXNX-GAORFSMLSA-N CCc1ccc(CN(CC[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)Cc2cn(-c3cnc4ccccc4c3)nn2)cc1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YMINCWYAIYLEQE-XSVKDSNBSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccncc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 7.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VUFOQALEIIDNMA-ZERXILMOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cccnc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JWCDQTUNXDLGNT-ZLBOVOCUSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccc(CO)o2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NFYLTNMIIJJVEG-PXHSYNHISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cccs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DCKLCIAFPBLZIX-XEYMOJLESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccsc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +LJVFGXIHZMOGJE-PUQWPOQVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2nccs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KRSWFUHVTZVBLW-YLEVDLGMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2cncs2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QBINLHDHPQTIPF-QRSMEHQTSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cncnc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +MJXICEMHARZIQC-GDLQSTFJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZWLNPZILCDJLBU-FKRYAQFOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +OJMQTEKDQUHOBL-OOPVMVMMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(OC)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +XSQXPQOLPZZRMA-PXHSYNHISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DHZNBQGFOSRRCB-ISASIDELSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +FZFNMTIJWBQTFC-WWHZKRLESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PTAODQIWXFZKLR-WWHZKRLESA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(Br)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CI chembl_34 5.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VQQQVZMDHCQKRA-CBPULHMCSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1 chembl_34 5.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +RIYARAXIVRISFZ-UWGCYQOVSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DWQAYNKEQNETRH-HFZQUGABSA-N CCCN(CCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YRXNEEWTZIRJJH-QXFDMAFNSA-N CCCCN(CCCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DHRPFXYFRICWOC-CEZGHYAQSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QXBUXQRBAHWQCL-SETFSASTSA-N CCCN(C)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JQFWTRMUTOHPPC-AYVVBTEFSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C(C)C chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VRKFNKDJDMXOHJ-YIKSEONXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NDQUMXZQYXBBBO-FHRGEPOHSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +JTHYLJALTMBSLV-HEVKQRFNSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YAXOSGTXMUVZJI-OAKIDRCSSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GGJNVVZQLHQEAU-GTHBAMIJSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1 chembl_34 5.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ZAJRANVZVAAOPI-IBZALXKNSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HQBWFCGKLLVNIX-MLEKMFSSSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccccc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC chembl_34 7.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DNUMHCKZKNQCAE-YABOCYAYSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(OC)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KVCVEKQZOSEZRO-LGUIJXNTSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(OC)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +YCVFBDHARHEDJL-ZYGWVUJASA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(OC)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QRAQEVGCBHVDJZ-WXVTUZMTSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(OC)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KFKLUICDTQPWKG-CHIHPYIPSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(OC)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QSEIHVRICMKJNR-QTCSHYHASA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(OC)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +TWVQDBNVRNYFEP-APJWHXGGSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(OC)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DANIUCFVGUHBIY-SWLXCCPCSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 chembl_34 7.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PHFCTCKYLGWLFJ-CRCMDSJISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VKVUFKQRCXPYKE-MGNWPDDUSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +RKDSAUJFTYTUOD-RVEKSUDBSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1 chembl_34 5.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BHRDGOXECLTZDB-PDDAFZNRSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ARDQKYPWAXIUAM-PUYQIWDISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(C)C chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +PGSANIURRITPSY-XHBSMAEISA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2cn(-c3cnc4ccccc4c3)nn2)Cc2ccco2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +BIXXHSSVFJNFAS-LGUIJXNTSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +QNUSZFWIXOANEN-ZYGWVUJASA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GUYLABOCXPKOQU-HZSXVHCLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +NVGJYTPBFLUXKL-NVEHYEMMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WCRPBKWKCBZVKD-IRAOUVHNSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1 chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +UTRSZSAXWLZFHU-DVCDEFLLSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(N(C)C)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +KIVRDPJLTAXMQK-PVILAOKOSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +SLCPVXQXKOPIFE-YABOCYAYSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +GMOMVEKTBPVGRK-LGUIJXNTSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCCCC1 chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +HQDGNCVYUBYLNM-YLHFBNGASA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCC(O)CC1 chembl_34 6.0 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +ALIMSXHSKGBKFK-VGELFDSXSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CC(C)CC(C)C1 chembl_34 5.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +FJCZAHNUHFEGLL-AHVCXYBZSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(Cc2ccc(C(F)(F)F)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN(CC)CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +AKAYFLCCQYLMLB-ZYGWVUJASA-N CCCCN(CCCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(Cc2ccc(Br)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +VUTBUVUXNFYZHG-YABOCYAYSA-N CCCN(CCC)C[C@H]1/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CCN(Cc2ccc(Br)cc2)Cc2cn(-c3cnc4ccccc4c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)CC(=O)O[C@@H]1CC chembl_34 6.0 5.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +WMTUWZOBAVPERW-VZYQMWHSSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C chembl_34 4.5 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XIBFWGSHAYEWIY-SNOGPZKRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C chembl_34 4.5 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WIGGQYMUIDAALK-SNOGPZKRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C chembl_34 4.5 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SXZCCNYXILWMTE-SNOGPZKRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C chembl_34 4.5 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GPPPSRPEZPFMQU-SNOGPZKRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C chembl_34 4.5 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BVIYHQWFTWPPOY-SNOGPZKRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C chembl_34 4.5 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZZRFCKQEUPCHEI-RIXKKDIFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JARVRGDIRIZGKV-JUOJIXJRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C chembl_34 4.5 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LQICNZRHJXSKFS-QBLJAMBJSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O chembl_34 5.0 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MMOUXLMPQFMDRD-QFIPXVFZSA-N O=C(NO)[C@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 chembl_34 6.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DMTJZZOAAOAZMZ-HSEMXCRHSA-N COc1cc2c(oc(=O)c3cc([C@H]4CC[C@H]4c4cc(OC)c5c(c4)c(=O)oc4c5cc(OC)c5c(O)ccc([C@H]6O[C@@H]([C@@H](C)O)[C@H](O)[C@H]6O)c54)cc(OC)c32)c2c([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)ccc(O)c12 chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XYXCBLUKETUWPC-UCDARZNSSA-N COc1cc2c(oc(=O)c3cc(CCO)cc(OC)c32)c2c([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)ccc(O)c12 chembl_34 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XCWHINLKQMCRON-PBAROAOISA-N C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)c21 chembl_34 4.5 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RQVXFLAPFPJWQQ-CVIQMGSMSA-N C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)c21 chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XCWHINLKQMCRON-UCDARZNSSA-N C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)c21 chembl_34 6.5 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BYFOTBZTKXSZHH-FUCVEXJHSA-N COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)ccc(O)c12 chembl_34 6.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XGMRJTQVGHZFKN-XHUCCQARSA-N COc1cc2c(oc(=O)c3cc(C(C)C)cc(OC)c32)c2c([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)ccc(O)c12 chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HHXUPRLDQSOIIC-NQTBUBEDSA-N C/C(O)=C1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cc(Cl)cc(c45)[C@@H](O)[C@H]3C(C)(C)N2C1=O chembl_34 5.0 ['Cyclopiazonic acid-tpye tetramate alkaloids'] ['Tetramate alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XHHKDGPCSZFSNI-QPAUTPDBSA-N C[C@@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](CO)(NC(=O)/C=C/c3ccccc3)C(=O)N12 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +WWLQJUFXPYBKEA-MIHQIQFISA-N C[C@@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)/C=C/c3ccccc3)C(=O)N12 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WQSFGRANPGKNKK-UHFFFAOYSA-N c1ccc(-c2ccc(C3=NC(Cn4ccnc4)(c4ccccc4)CO3)s2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +YGPJXDWKGPGMEC-UHFFFAOYSA-N Fc1ccccc1C1(Cn2ccnc2)COC(c2ccc(-c3ccccc3)s2)=N1 chembl_34 6.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SYZJSIJLAASSCR-UHFFFAOYSA-N Fc1ccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)s3)=N2)cc1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +XKSIAWCZSOIDOM-UHFFFAOYSA-N Clc1ccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)s3)=N2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +LTZQXDZIFIBNBU-UHFFFAOYSA-N Cc1cccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)s3)=N2)c1 chembl_34 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +IRZNAGMKXKDOMB-UHFFFAOYSA-N Cc1ccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)s3)=N2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +CQKVORKNHRMHBD-UHFFFAOYSA-N COc1cccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)s3)=N2)c1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +DBQCLHGXMIBDOX-UHFFFAOYSA-N FC(F)(F)c1ccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)s3)=N2)cc1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +AMTGZQTYUYPRFM-UHFFFAOYSA-N Fc1ccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4F)s3)=N2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +SWQUKFAXHCSQQU-UHFFFAOYSA-N Fc1ccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4Cl)s3)=N2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +QJJMQGJGJVUWKP-UHFFFAOYSA-N Cc1cccc(-c2ccc(C3=NC(Cn4ccnc4)(c4ccc(F)cc4)CO3)s2)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DXRWZMIUFOSPKD-UHFFFAOYSA-N N#Cc1cccc(-c2ccc(C3=NC(Cn4ccnc4)(c4ccc(F)cc4)CO3)s2)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +JKINFEFZRGRWOC-UHFFFAOYSA-N Fc1ccc(-c2ccc(C3=NC(Cn4ccnc4)(c4ccc(F)cc4)CO3)s2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +NYOLIQUBYXTLLB-UHFFFAOYSA-N Fc1ccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccc(Cl)cc4)s3)=N2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +DKAKXCMUUVGWCL-UHFFFAOYSA-N N#Cc1ccc(-c2ccc(C3=NC(Cn4ccnc4)(c4ccc(F)cc4)CO3)s2)cc1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +WADIPYFTPHBZRE-UHFFFAOYSA-N CCc1ccc(-c2ccc(C3=NC(Cn4ccnc4)(c4ccc(F)cc4)CO3)s2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +WEYIDEHCRBNNPQ-UHFFFAOYSA-N CCOc1ccc(-c2ccc(C3=NC(Cn4ccnc4)(c4ccc(F)cc4)CO3)s2)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +GEHSTLAACZIBLV-UHFFFAOYSA-N Fc1cccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)s3)=N2)c1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +RUGAQSFPCWGJSS-UHFFFAOYSA-N Clc1cccc(C2(Cn3ccnc3)COC(c3ccc(-c4ccccc4)s3)=N2)c1 chembl_34 5.5 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] fungi +IFNUSFLMZRFABR-UHFFFAOYSA-N CCCCCCCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +QVYRWFPITAUEAD-UHFFFAOYSA-N CCCCCCCCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +KUIGSBIXUZXJKX-UHFFFAOYSA-N CCCCCCCCCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 5.5 4.5 [] [] ['Alkaloids'] gram-positive +OZNZECYMAGIQEG-UHFFFAOYSA-N CCCCCCCCCCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 4.0 6.0 [] [] ['Alkaloids'] gram-negative +XBQRYJDTSJKPMU-UHFFFAOYSA-N CCCCCCCCCCCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +AWLWDAZMDLGMBC-UHFFFAOYSA-N CCCCCCCCCCCCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +NFQYNHDTXMSYRN-UHFFFAOYSA-N CCCCCCCCCCCCCCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DIZRSRACLXVLED-UHFFFAOYSA-N CCOCCOCCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WDGIVAVXKNQSKI-UHFFFAOYSA-N CCCCCCCC(=O)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +QCVRVKPQOYWUDG-UHFFFAOYSA-N CCCCC(CC)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CLJHFSUANFZFMQ-UHFFFAOYSA-N CC(C)CCc1cn(CC(=O)Nc2ccc(NC(=O)Cn3cc(CCC(C)C)nn3)cc2)nn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +VGCSVMJIQPRZQJ-UHFFFAOYSA-N O=C(Cn1cc(C2CC2)nn1)Nc1ccc(NC(=O)Cn2cc(C3CC3)nn2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DSFINNXCWQAOLE-UHFFFAOYSA-N O=C(Cn1cc(C2CCCC2)nn1)Nc1ccc(NC(=O)Cn2cc(C3CCCC3)nn2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FWBAYRQVCWSFFX-UHFFFAOYSA-N O=C(Cn1cc(CC2CCCCC2)nn1)Nc1ccc(NC(=O)Cn2cc(CC3CCCCC3)nn2)cc1 chembl_34 4.0 5.0 4.5 [] [] [] gram-negative +BODFKRYXUVZOFZ-UHFFFAOYSA-N O=C(Cn1cc(CCBr)nn1)Nc1ccc(NC(=O)Cn2cc(CCBr)nn2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +UHCLYQNGZCQDEP-UHFFFAOYSA-N CCOC(=O)c1cn(CC(=O)Nc2ccc(NC(=O)Cn3cc(C(=O)OCC)nn3)cc2)nn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +CUTZWKOLYDJJHJ-UHFFFAOYSA-N O=C(Cn1cc(-c2ccccc2)nn1)Nc1ccc(NC(=O)Cn2cc(-c3ccccc3)nn2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BSGBKJSHFYUXNO-UHFFFAOYSA-N O=C(Cn1cc(CCc2ccccc2)nn1)Nc1ccc(NC(=O)Cn2cc(CCc3ccccc3)nn2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LNJIUALTGSNGMJ-UHFFFAOYSA-N [N-]=[N+]=NCCc1cn(CC(=O)Nc2ccc(NC(=O)Cn3cc(CCN=[N+]=[N-])nn3)cc2)nn1 chembl_34 4.0 4.0 5.0 fungi +ZPPDABKFJABAMV-UHFFFAOYSA-N CC(C)CCc1cn(CCc2cn(CC(=O)Nc3ccc(NC(=O)Cn4cc(CCn5cc(CCC(C)C)nn5)nn4)cc3)nn2)nn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +VTHXSQAFQASBQK-UHFFFAOYSA-N O=C(Cn1cc(CCn2cc(C3CC3)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(C4CC4)nn3)nn2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DJIDXMTWJJPRHX-UHFFFAOYSA-N O=C(Cn1cc(CCn2cc(C3CCCC3)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(C4CCCC4)nn3)nn2)cc1 chembl_34 5.0 4.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JPQAGMXMWLABEJ-UHFFFAOYSA-N O=C(Cn1cc(CCn2cc(CC3CCCCC3)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(CC4CCCCC4)nn3)nn2)cc1 chembl_34 4.0 4.0 5.0 [] [] ['Alkaloids'] fungi +SIEXANCSDIIBFT-UHFFFAOYSA-N O=C(Cn1cc(CCn2cc(CCBr)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(CCBr)nn3)nn2)cc1 chembl_34 4.0 4.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +NOEMPLOFJOMJAL-UHFFFAOYSA-N CCOC(=O)c1cn(CCc2cn(CC(=O)Nc3ccc(NC(=O)Cn4cc(CCn5cc(C(=O)OCC)nn5)nn4)cc3)nn2)nn1 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] fungi +LMIQSZWPWFDXCO-UHFFFAOYSA-N O=C(Cn1cc(CCn2cc(-c3ccccc3)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(-c4ccccc4)nn3)nn2)cc1 chembl_34 4.0 4.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +IVUMLTPXVGBNJS-UHFFFAOYSA-N O=C(Cn1cc(CCn2cc(CCc3ccccc3)nn2)nn1)Nc1ccc(NC(=O)Cn2cc(CCn3cc(CCc4ccccc4)nn3)nn2)cc1 chembl_34 4.0 4.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PKZBREHTLLHYNB-VQCQRNETSA-N COc1ccc2ncc(F)c(C(O)CCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FMRGAIDONMILDD-JOCHJYFZSA-N COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YOYJNWLSAZAWII-WYAMSBGYSA-N COc1ccc2ncc(F)c(/C=C/CN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YOYJNWLSAZAWII-YYMZATOTSA-N COc1ccc2ncc(F)c(/C=C\CN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +NVTFDVCDEYDKOF-JOCHJYFZSA-N COc1ccc2ncc(F)c(C#CCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.0 gram-positive +FMRGAIDONMILDD-QFIPXVFZSA-N COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@H]3C(=O)O)c2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VGZMUPVDZMXQAH-JOCHJYFZSA-N COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)[C@@H](C(=O)O)C3)c2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XCTXSIYQDRJNHM-JOCHJYFZSA-N COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(N)=O)c2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AOHJSWALDXOKIW-HSZRJFAPSA-N COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)NC(=O)CC(=O)O)c2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FWSHCMNGNALZOS-AREMUKBSSA-N COc1ccc2ncc(F)c(CCCN3CCN(CCCc4ccccc4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PTUWCOMLTLLKMO-AWQUAADZSA-N COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4ccccc4)C[C@@H]3C(=O)O)c2c1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +VNAUIRAHNMVVSZ-RUZDIDTESA-N COc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LSJGLPVZTDCYHQ-HHHXNRCGSA-N COc1ccc2ncc(F)c(CCCN3CCN(CCCCc4ccccc4)C[C@@H]3C(=O)O)c2c1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XSSZBMPRNHMAKY-VJZHMDQISA-N COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FEWGCDNGHZIQSC-ZGOMEWHWSA-N CO[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CO)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O chembl_34 5.5 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +PSFQDZMZACHDBC-KCLAFDJKSA-N CCNC(=O)OC[C@]1(O)O[C@H]([C@H]2C[C@H](C)[C@H]([C@]3(CO)CC[C@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O5)O4)O3)O2)[C@@H](C)C[C@H]1C chembl_34 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +RNYNJSXUSIRPHE-MQYKJCDNSA-N CCCNC(=O)OC[C@]1(O)O[C@H]([C@H]2C[C@H](C)[C@H]([C@]3(CO)CC[C@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O5)O4)O3)O2)[C@@H](C)C[C@H]1C chembl_34 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +XVRLJXGOFCHVHK-WCKXWYNNSA-N CCCCNC(=O)OC[C@]1(O)O[C@H]([C@H]2C[C@H](C)[C@H]([C@]3(CO)CC[C@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O5)O4)O3)O2)[C@@H](C)C[C@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +XINKKGZCHAEGHB-KCLAFDJKSA-N CO[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CO)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)NCCCl)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O chembl_34 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +XGQFSIQEDUAJAH-MQYKJCDNSA-N CO[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CO)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)NCCCCl)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O chembl_34 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +KSGSCCRINWQDSM-NKGRVIMBSA-N CO[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CO)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)Nc6ccccc6)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O chembl_34 7.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +KUHONICJGOJGFT-OHBDNSNZSA-N CO[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CO)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)NCc6ccccc6)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +RMMOTUMJTQCDTE-QKDUUANBSA-N CO[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CO)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)NC(=O)CCl)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O chembl_34 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +DAQRGVJUODRJKQ-YGSCYVOZSA-N CO[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CO)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(C)=O)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +VAGLCOKLYILOLS-NKGRVIMBSA-N CO[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CO)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(COC(=O)c6ccccc6)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +WPLRYJXNVIVGFI-PAKGWYOASA-N CCCCCCCCCC(=O)OC[C@]1(O)O[C@H]([C@H]2C[C@H](C)[C@H]([C@]3(CO)CC[C@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)O)O5)O4)O3)O2)[C@@H](C)C[C@H]1C chembl_34 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +ARRYWMYEPYICLV-UHFFFAOYSA-N CCCCNc1nc(SC)nc2n[nH]cc12 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BWGYAYXJMUPXEL-UHFFFAOYSA-N CCCCNc1nc(SCCCC)nc2ccc(-c3cccc(O)c3)cc12 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +FLGIFOSSAINPOK-UHFFFAOYSA-N CCCCNc1nc(SCCCC)nc2sccc12 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FZYOUKXFQZCBAU-UHFFFAOYSA-N CCCCNc1nc(SCCCC)nc2ccc(-c3cccc(C(=O)O)c3)cc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XNSLUDLZUOPFTI-UHFFFAOYSA-N CCCCSc1nc(SCCCC)c2cc(N)ccc2n1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +LVEVYLCHBYEBOX-UHFFFAOYSA-N CCCCNc1nc(SCCCC)nc2ccccc12 chembl_34 5.0 6.0 5.5 [] [] ['Alkaloids'] gram-negative +MOLLXSAPRACEPX-UHFFFAOYSA-N CCCCNc1nc(SCCCC)nc2c1cnn2CCCC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WQZRVNNDDVALJO-UHFFFAOYSA-N CCCCSc1nc(SCCCC)c2cc(NS(=O)(=O)CC)ccc2n1 chembl_34 5.0 [] [] [] gram-positive +CMDDFSVXKMGRNN-UHFFFAOYSA-N CCCCNc1nc(SCCCC)nc2n[nH]cc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PQYZYWVIHNVNLY-DMTCMGDRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)O)[C@@H](C)CC chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GJYGPCFJSQAMSP-GNIKCCHDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KGYKMTJFIZRODO-SDFFPUIHSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C chembl_34 4.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GWJXHHHCDGVVOP-HGJVWENSSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XTUSEEYVABWUSV-UHFFFAOYSA-N COc1cc2c(cc1OC)C[N+](Cc1cn(-c3ccc(C(C)(C)C)cc3)nn1)(Cc1cn(-c3ccc(C(C)(C)C)cc3)nn1)CC2 chembl_34 5.0 acid-fast +NRFDAJYMIGQPTM-UHFFFAOYSA-N Cc1cc(=O)oc2cc(/N=C3\NC(=O)CS3)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +YDMNCFPXKUMNPA-YBLIXAOFSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4cccs4)C(=O)N3CCO)ccc12 chembl_34 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WDVXQMHOJDQQKS-FOCLMDBBSA-N Cc1cc(=O)oc2cc(/N=C3/SCC(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NJDJKTQNGGTDJO-YBLIXAOFSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccco4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NTQLXJPAXQTWRQ-CXSMVCKMSA-N Cc1ccc(/C=C2\S/C(=N/c3ccc4c(C)cc(=O)oc4c3)N(CCO)C2=O)o1 chembl_34 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +VKRBTOODEYWAMS-XAEZOWLJSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc[nH]4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IYFRDUNINQHJAU-WQAJEVKOSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4nccs4)C(=O)N3CCO)ccc12 chembl_34 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WTUVPHSLZVBUQM-XQWCLAQASA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ncc[nH]4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WUPUKXOTTKCZIW-ULOAWUEPSA-N CCCCc1nc(Cl)c(/C=C2\S/C(=N/c3ccc4c(C)cc(=O)oc4c3)N(CCO)C2=O)[nH]1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NFBRCMIETUWAII-POJNRUHKSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccccc4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DIKKMIGJMYERJV-VNSYZNKPSA-N Cc1ccc(/C=C2\S/C(=N/c3ccc4c(C)cc(=O)oc4c3)N(CCO)C2=O)cc1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UZSNUVKEDBLXKR-VNSYZNKPSA-N COc1ccc(/C=C2\S/C(=N/c3ccc4c(C)cc(=O)oc4c3)N(CCO)C2=O)cc1 chembl_34 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GTGCHWCMGGPCNQ-YVQDBNNVSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc(Cl)cc4)C(=O)N3CCO)ccc12 chembl_34 5.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MCLCQFWUTMYHSG-YXTNHKQASA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc(Cl)cc4Cl)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DJCCWYWNAVLPNI-YVQDBNNVSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4cccc(Cl)c4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CMKVKNFTXNMOPM-YVQDBNNVSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccccc4F)C(=O)N3CCO)ccc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JLFOKIGWRMVFAZ-YVQDBNNVSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc(F)cc4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FEDBCUQIROIRQW-YXTNHKQASA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc(F)cc4F)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GPIUFXIILYMCOD-GQCLMTPZSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc(C#N)cc4)C(=O)N3CCO)ccc12 chembl_34 5.0 4.0 gram-positive +DNDDPXNDELFXBM-JETBVVQVSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc(C(F)(F)F)cc4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PTIZMMCKEVOFSD-SAGQOJBKSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc([N+](=O)[O-])cc4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 gram-positive +VOZQVYHVBUWOTQ-RSOZMKCKSA-N Cc1ccc(/C=C2\S/C(=N/c3ccc4c(C)cc(=O)oc4c3)N(CCO)C2=O)c(C)c1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WCUVJVKEDZKOMH-CIAFGHONSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc(O)c(Cl)c4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +BRDHKDQPEQSSBH-CIAFGHONSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4ccc(O)c(Br)c4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KTBSBOLRDWRAKG-POJNRUHKSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\C4CCCCC4)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +BCVDARLQBSJQEB-UYKZIQRGSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4c[nH]c5ccccc45)C(=O)N3CCO)ccc12 chembl_34 7.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QDAOWINLWKKHQW-URQROVPDSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4c[nH]c5cc(Cl)ccc45)C(=O)N3CCO)ccc12 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +QYZMTWDRAMWEAD-HNQGNDFSSA-N CCn1cc(/C=C2\S/C(=N/c3ccc4c(C)cc(=O)oc4c3)N(CCO)C2=O)c2ccccc21 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LAAVYTKQBNBARR-MCTFBJNISA-N C=CCn1cc(/C=C2\S/C(=N/c3ccc4c(C)cc(=O)oc4c3)N(CCO)C2=O)c2ccccc21 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MSMFTFJQWDHRBP-GTHPEIMFSA-N Cc1cc(=O)oc2cc(/N=C3/S/C(=C\c4csc5ccccc45)C(=O)N3CCO)ccc12 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GVNMWVKTEANXFY-AIGATTFSSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CCn5c([N+](=O)[O-])cnc5C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 8.0 8.0 fungi +BSJDDGGPJVLRTG-FWFPHUHGSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(CCn6c([N+](=O)[O-])cnc6C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.5 6.5 gram-positive +YBGYNWSIVSLABU-WJJVWHRMSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(CC6(C)Cn7cc([N+](=O)[O-])nc7O6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.5 7.0 gram-positive +SRZMKWRDVWMKSV-JHFMYRLNSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(c6ccc(OCC7(C)Cn8cc([N+](=O)[O-])nc8O7)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 6.0 gram-positive +OIVHZEVAMICJDS-ATTBHPKYSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(C(=O)c6ccc(OCC7(C)Cn8cc([N+](=O)[O-])nc8O7)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 5.0 gram-positive +CAAMOHDXPGNLCO-QZUAHOBNSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C(=O)CN5CCN(OCC6(C)Cn7cc([N+](=O)[O-])nc7O6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 6.0 gram-positive +DJFSTIISZJNCGC-XEJNJJJXSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(C(=O)CO[C@@H]6COc7nc([N+](=O)[O-])cn7C6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 6.0 5.0 gram-positive +HOUSXFYYKGDWGD-PLHAFYKTSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC5Cn6cc([N+](=O)[O-])nc6O5)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 7.0 gram-positive +VFLMBHFKTWCTQK-ZKOAYCAESA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC5(C)Cn6cc([N+](=O)[O-])nc6O5)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.0 8.0 gram-positive +DJOKAJMSKUOTHE-TZHCTBIHSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(Cc5ccc(CO[C@@H]6COc7nc([N+](=O)[O-])cn7C6)cc5)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 8.5 8.0 gram-positive +PSISNYPEJVNKOO-WXYWECAOSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(CCn6c([N+](=O)[O-])cnc6C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 10.0 7.0 gram-positive +OACPOOMHRKSWRH-IFJAUQNRSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6ccc(CO[C@@H]7COc8nc([N+](=O)[O-])cn8C7)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 6.0 gram-positive +XRNYYIWHQYHBQF-YJLHHZJVSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(=O)Nc5ncc([N+](=O)[O-])s5)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 9.0 8.0 gram-positive +KXSDLRSWHYBUNZ-JWXGQZNKSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CCn8c([N+](=O)[O-])cnc8C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 9.0 7.0 gram-positive +ZXFFIFOUQJMLQS-MVZDOBKVSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(c8ccc(OCC9(C)Cn%10cc([N+](=O)[O-])nc%10O9)cc8)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 7.0 gram-positive +RKFQIEIBAJQDSP-XKDIRLSASA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6ccc(CCC(=O)N7CCN(CCn8c([N+](=O)[O-])cnc8C)CC7)cn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 8.0 6.0 gram-positive +JNQDXNCIGLJUOP-ILEPKBBLSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(Cc6ccc(OCC7Cn8cc([N+](=O)[O-])nc8O7)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C chembl_34 7.0 gram-negative +FNKSNTVKCHOXEO-UIVMAQEMSA-N CS/C=C/C(=O)Nc1ccn([C@H]2CC[C@H](O[C@H]3O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]3O)[C@@H](C)O2)c(=O)n1 chembl_34 5.0 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +NFOMJDXALJABQF-DDNYSEEGSA-N C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(NC(=O)c4ccc(N)cc4)nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C chembl_34 4.0 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +RANKAOMWUWJVAD-DEBTXEAPSA-N CC(C)=CC(=O)Nc1ccn([C@H]2CC[C@H](O[C@H]3O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]3O)[C@@H](C)O2)c(=O)n1 chembl_34 4.0 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +BYMDUXOMGKGOHS-FLIBYZMSSA-N CC[C@H](C)CCC(=O)Nc1ccn([C@H]2CC[C@H](O[C@H]3O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]3O)[C@@H](C)O2)c(=O)n1 chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +GRYHYVKHPYYUGC-GRZDBYBSSA-N CC(=O)C(C)Nc1ccc(C(=O)Nc2ccn([C@H]3CC[C@H](O[C@H]4O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]4O)[C@@H](C)O3)c(=O)n2)cc1 chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +ZURKCGPCMFUMMM-DDNYSEEGSA-N C[C@H]1O[C@H](O[C@H]2CC[C@H](n3ccc(NC(=O)c4ccc(F)cc4)nc3=O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@@H]1N(C)C chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +CTISUNSASAUMMA-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1O chembl_34 6.0 gram-negative +MPQFCOBRXUAONP-RDHIYWLCSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.5 gram-negative +BGLQUQMZJWGLOU-HNNXBMFYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OC(=O)[C@@H]1CCCN1 chembl_34 5.0 gram-negative +MICXLNBRHZDDBX-UHFFFAOYSA-N O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1O chembl_34 5.5 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KGYNGVVNFRUOOZ-UHFFFAOYSA-N O=C(Nc1ccccc1)c1cc(Cl)ccc1O chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HMSIXPSCTUDBSB-UHFFFAOYSA-N O=C(Nc1cc(Cl)ccc1O)c1ccc([N+](=O)[O-])cc1Cl chembl_34 5.0 gram-negative +BCGONCQICLDSBD-UHFFFAOYSA-N O=C(Oc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O chembl_34 5.0 gram-negative +FUTVAINFFRUWFA-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Br)ccc1O chembl_34 5.0 gram-negative +UWAXOECBSSHJRW-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(Br)cc1O chembl_34 5.5 gram-negative +STTMCSQIRQKCPU-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Br)c1O chembl_34 5.5 gram-negative +BDYVQNWGUDCTIB-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(F)ccc1O chembl_34 6.0 gram-negative +PTODMMDFAHAMPD-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1O chembl_34 5.5 gram-negative +RVWLOJJESNTOPH-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(F)c1O chembl_34 5.0 gram-negative +SOTKOWZGWPCOFJ-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(C(F)(F)F)ccc1O chembl_34 5.5 gram-negative +BTLYZBZQQHKPER-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(F)c(F)cc1O chembl_34 5.5 gram-negative +XSRLJMGLNQLTLO-UHFFFAOYSA-N Cc1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 chembl_34 5.5 gram-negative +PLIDPOXOTUYWFO-UHFFFAOYSA-N COc1ccc(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 chembl_34 5.0 gram-negative +YEVMZJLWCVDAJJ-UHFFFAOYSA-N O=C(Nc1ccc([N+](=O)[O-])cc1O)c1cc(Cl)ccc1O chembl_34 5.0 gram-negative +PCMRASQCBPRUTG-UHFFFAOYSA-N O=C(Nc1ccc(O)cc1Cl)c1cc(Cl)ccc1O chembl_34 4.5 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UTLJGBYDUIOYNG-UHFFFAOYSA-N Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BBOIFMXTMCHBRR-UHFFFAOYSA-J CCCCCCCCCCCCOc1c2cc(C[N+](C)(C)CCO)cc1Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)Cc1cc(C[N+](C)(C)CCO)cc(c1OCCCCCCCCCCCC)C2.[Cl-].[Cl-].[Cl-].[Cl-] chembl_34 5.0 gram-negative +NIIWFDOFEHUZBO-MJZPDBNDSA-N O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2ccc3c(c2)OCCO3)CO1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +KDGQBAIMBSYHIS-QZFOBCSGSA-N O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2ccc3c(c2)OCCO3)CO1 chembl_34 7.0 7.0 [] [] [] gram-positive +FGJQMRKSDIRTPZ-AXMJJZENSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)OCCO5)CO3)c2n1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +MNQJYZBAZZOXJZ-QNOHLQOMSA-N O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(cn2)OCCC3)CO1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RNSZEFVKVVKHGJ-UKAQWRMJSA-N O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCS3)CO1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +WGVXAOOUMDQJAR-CATHIWNASA-N O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCS3)CO1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +HVUKPSOYOOJPTJ-CATHIWNASA-N O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCO3)CO1 chembl_34 5.5 4.0 [] [] ['Alkaloids'] gram-positive +DTODKLZFABOOOA-CWJUMGKGSA-N O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ncc(F)c4c65)OC3)nc2N1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IQAFIJPUNMKZDL-OKIHYQJDSA-N O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ccc(F)c4c65)OC3)nc2N1 chembl_34 6.0 7.0 [] [] ['Alkaloids'] gram-negative +WMSOXFNMLZYNTB-CWJUMGKGSA-N O=C1CSc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ncc(F)c4c65)OC3)nc2N1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PZFAZQUREQIODZ-UHFFFAOYSA-N O=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1 chembl_34, coadd_03_01-02-2020, spark 6.5 5.25 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +GOMYQMSOGFDKOC-QNEUBCLTSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34 6.5 7.0 [] [] ['Alkaloids'] gram-negative +HVMVZISHQKEBLK-QNEUBCLTSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34 7.0 7.0 [] [] ['Alkaloids'] gram-positive +IKVHDDZQOIVFJG-LRQVYLBJSA-N O=c1ccc2ccc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(cn2)OCCC3)CO1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UUDUJNFXGHTWOJ-DYALPIRYSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +BBUBVXDSFWSPLW-DYALPIRYSA-N COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CO3)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +DPXFOFCFJZAZAD-CYQRIHKHSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCc3cn(-c4ccc(NC(=O)c5cc(Cl)ccc5O)cc4)nn3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 4.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +JDQWRXWUVFESIF-WGDIFIGCSA-N CC(C)(O/N=C(/C(=O)N[C@@H]1CN2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)O chembl_34 7.0 gram-negative +ATCFHFPKXRXEKP-JBAQVSMNSA-N C[C@@H]1C[C@@H](O)[C@H]2O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O1 chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +LIMCETCKGOYBGP-OBLCOIILSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H]4[C@@H](OCCC[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OXRACLDREGUJEI-ZWNMVXCHSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H]4[C@@H](OCC[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JBUIZTYWJOTGFA-JOADHOAFSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H]4[C@@H](OC[C@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +JBUIZTYWJOTGFA-GKBYVZNRSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H]4[C@@H](OC[C@@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +OXRACLDREGUJEI-OSXPDOSBSA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H]4[C@@H](OCC[C@@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +LIMCETCKGOYBGP-ZHMRWWBASA-N NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H]4[C@@H](OCCC[C@@H]4O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 6.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +ATCFHFPKXRXEKP-WJCVXVJSSA-N C[C@@H]1C[C@H](O)[C@H]2O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O1 chembl_34 5.0 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +VIORJHPCHINTKE-ZETCQYMHSA-N O=C1CC[C@H](O)c2c(O)ccc(O)c21 chembl_34 2.0 ['Naphthalenones'] ['Naphthalenes'] ['Polyketides'] gram-positive +OWFGMURBYHPNJK-SDNWHVSQSA-N O=C1/C(=C/c2ccc(Cl)cc2)CCc2ccccc21 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JOCZVRFSKAUXRP-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(O)CCC2=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +KXUINBNPPPIDJB-RHABNTCASA-N CC1SC(N2N=C3c4ccccc4CC[C@H]3[C@H]2c2ccc(Cl)cc2)=NC1=O chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +ONSLAMPVDGXMHK-WJTMUZSXSA-N COc1ccc2c(c1)CC[C@@H]1C2=NN(C2=NC(=O)C(C)S2)[C@@H]1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KKTQXFPMVKBRDU-FXJFYJPLSA-N COc1ccc2c(c1)CC[C@@H]1C2=NN(C2=NC(=O)C(C)S2)[C@@H]1c1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IVXWYZCCOARMJK-BSTPMOINSA-N CC1SC(N2N=C3c4ccccc4CC[C@H]3[C@H]2c2ccccc2)=NC1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JZFCPNFTMYFQOB-YLJYHZDGSA-N COc1ccc2c(c1)CC[C@@H]1C2=NN(C2=NC(=O)CS2)[C@@H]1c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AIFRHYZBTHREPW-UHFFFAOYSA-N c1ccc2c(c1)[nH]c1cnccc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XORXHGUREQYEQT-UHFFFAOYSA-N CC(C)Cc1nccc2c1[nH]c1ccccc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YTWNOWLPEYGOME-UHFFFAOYSA-N CC(C)CCc1nccc2c1[nH]c1ccccc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FLTDWYDKRPIGEY-UHFFFAOYSA-N CCC(C)Cc1nccc2c1[nH]c1ccccc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CMUQHWHPDZOYOU-UHFFFAOYSA-N CCCCCc1nccc2c1[nH]c1ccccc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RLDRJGPXDGADQY-UHFFFAOYSA-N CCCCCCc1nccc2c1[nH]c1ccccc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KTNBOPBZQPECCO-UHFFFAOYSA-N CCCCCCCc1nccc2c1[nH]c1ccccc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NJYKDYOVVMWKAK-UHFFFAOYSA-N CCCCCCCCc1nccc2c1[nH]c1ccccc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KJSXRUNEAOPETH-UHFFFAOYSA-N CCCCCCCCCc1nccc2c1[nH]c1ccccc12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BILWFQCMESRQMN-UHFFFAOYSA-N CCCCCCCCCCc1nccc2c1[nH]c1ccccc12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BXNJHAXVSOCGBA-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c(C)nccc12 chembl_34 3.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RERZNCLIYCABFS-UHFFFAOYSA-N COc1ccc2c3c([nH]c2c1)C(C)=NCC3 chembl_34 3.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RHVPEFQDYMMNSY-UHFFFAOYSA-N CC1=NCCc2c1[nH]c1cc(O)ccc21 chembl_34 3.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YCRMDHGBQRNNPF-UHFFFAOYSA-N O=C1C=CC2=NC=CC3c4ccccc4N1C23 chembl_34 6.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZFHBLUOMPDQKTD-UHFFFAOYSA-N CC(C)CCCC(=O)c1nc(C(=O)O)cc2c1[nH]c1ccccc12 chembl_34 5.0 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JGOMOMGUKRNPMY-UHFFFAOYSA-N O=[N+]([O-])c1cccc(-c2nc(-c3n[nH]c(=S)o3)cc3c2[nH]c2ccccc23)c1 chembl_34 6.0 fungi +XYQKCWAQYQYXSQ-UHFFFAOYSA-N C=CCCCCCCCCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +MYHBMKUUUFZSIR-UHFFFAOYSA-N C=CCCCCCCCCCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VTCFRLVPCJMFDM-UHFFFAOYSA-N Cc1nccc2c1[nH]c1c([N+](=O)[O-])cccc12 chembl_34 4.0 fungi +HNMALWBOPMYQNE-UHFFFAOYSA-N CCCCCCCCN1CCc2c([nH]c3ccccc23)C1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +RAIYTNLUBUFRPF-CHEUHSMRSA-N O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=O)[C@@H]2CCCN12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BFNIUUZXOGBIIX-KJMDXERQSA-N COc1cc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N23)ccc1O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JYEJBYJWUZXCAR-CHEUHSMRSA-N O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(O)cc3)N2C(=O)[C@@H]2CCCN12 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YFZJTTWSCBTWQG-MZQXSQAVSA-N CC(C)C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N12 chembl_34 5.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Pro)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +RFLSNLMYJSFEHW-CHEUHSMRSA-N O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc([N+](=O)[O-])cc3)N2C(=O)[C@@H]2CCCN12 chembl_34 5.0 fungi +DXJAKAJQRDIZSY-ZDOMSUIMSA-N COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N23)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FYHDKKBRSLVJIZ-MOPGFXCFSA-N CCCCCCCC[C@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FYHDKKBRSLVJIZ-OALUTQOASA-N CCCCCCCC[C@@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +FRXZTKQCZPGFDX-JOCHJYFZSA-N Cc1cc(O)c2c3c1C(=O)C=C1C(C)(C)C(=O)c4c(O)cc(O)c(c4[C@@]13O)C2=O chembl_34 7.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LJGUNJKUYDZPQX-JOCHJYFZSA-N Cc1cc(O)c2c3c1C(=O)C=C1C(C)(C)C(=O)c4c(O)c(Cl)c(O)c(c4[C@@]13O)C2=O chembl_34 6.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NWDHBTULSGGEDW-JOCHJYFZSA-N Cc1cc(O)c2c3c1C(=O)C(Cl)=C1C(C)(C)C(=O)c4c(O)cc(O)c(c4[C@@]13O)C2=O chembl_34 7.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SKFATBOJRLFNCI-ZIMDNTAOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccccc3OC)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +MUISREHCYWYDMG-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccc(Cl)cc3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +OCHFMUPZLPENFR-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3cccc(Cl)c3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +NCOANNMNHVKMDG-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccccc3Cl)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +IPRLOZPDCVWKQT-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccc(F)cc3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +OYWKMLNHFYYTDQ-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3cccc(F)c3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +AKRLPYRDZNIPIJ-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccccc3F)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +GERMWJGBJKMKAU-SGTTXKKJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccc(C)cc3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +BKRDFGHPTLAHAY-SGTTXKKJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3cccc(C)c3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +AHYVZABHQBUBLM-SGTTXKKJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccccc3C)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +DGNIYAZYZRIFKO-ZIMDNTAOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3cccc(OC)c3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +SAGMUFGCKUBSCQ-ZIMDNTAOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccc(OC)cc3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +DIZLQCGAYQTARO-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccccc3[N+](=O)[O-])[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +KDGWKMZEYGVWLD-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +ZLJUTJLZZIPUGI-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +RTSGWXGPWYJRNE-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccccc3C(F)(F)F)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +CKJVVVJSDRIIQN-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3cccc(C(F)(F)F)c3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +CIQHNEYFQZHXQT-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cc3)[nH]2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +SXPGXRJRKKQUIV-CQSZACIVSA-N COc1c2c(c(O)c3c(=O)c4cccc(O)c4oc13)-c1c(cc3cc(C)[nH]c(=O)c3c1O)C[C@H]2O chembl_34 7.0 7.0 ['Ericamycins'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JCKAVPVMZPZLMZ-OYMWUSNTSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(=O)CN(C)C(=O)CNC(=O)[C@@H](N)CCCCN)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.0 9.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +OUCJNSJCORZYIE-JSFFSENGSA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(=O)CN(C)C(=O)COC(=O)CN(C)C)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 6.5 9.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +KQPCHDNKKVNQHX-MXAHPTGISA-N CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OC(=O)CN(C)C(=O)CNC(=O)OCc2ccc(OP(=O)(O)O)cc2)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O chembl_34 5.5 9.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +VXJIEQLWPNNJFB-PIAZOUCTSA-N COCCOC(=O)N1C2=C3NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c(c5C4=O)C2NC12CCN(CC(C)C)CC2)C3=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +VHOAXAURWRAPFK-WBIADHAOSA-N CC1=C[C@@]2(C)C/C=C/[C@@H](C)[C@@H]3C=C[C@@H]4C[C@@H](C)CC[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]2(C[C@H]1C[C@@H](C)O)OC3=O chembl_34 6.0 ['Spirotetronate macrolides'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +SDLNCVBYFYLESJ-UHFFFAOYSA-N CNC1=CC(=O)c2c(cnc(C)c2C)C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +GRWKVRQMXJWKQI-DWPGDHAVSA-N CCCCCCCC[C@H]1NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)c2ccccc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC1=O chembl_34 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GHESPEAWZGBXDL-UZEUWYPSSA-N CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CSCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FEBNBQSRXKZXJQ-UHFFFAOYSA-N O=C(NCC1CCCO1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] [] fungi +YPNUJIJOBRVYPP-UHFFFAOYSA-N O=C(NCCN1CCOCC1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 4.0 [] [] [] fungi +KWZKKFQROIZYMU-UHFFFAOYSA-N CC1CCN(CCNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)CC1 chembl_34 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XFVLOVOEZPKFLL-UHFFFAOYSA-N O=C(NCc1ccncc1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VRQFVEDYVFJJGS-UHFFFAOYSA-N O=C(NCc1ccccn1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.5 [] [] ['Alkaloids'] fungi +RMTLPHWTSSOZGB-UHFFFAOYSA-N CCC(C)NC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 4.5 [] [] ['Alkaloids'] fungi +KXEMHLXGZLQTFU-UHFFFAOYSA-N O=C(NCCO)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 4.5 [] [] ['Alkaloids'] fungi +JWMPIHCCPWWXKV-UHFFFAOYSA-N O=C(NCCCO)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 4.5 [] [] ['Alkaloids'] fungi +TUKVWTNPEQSEBB-UHFFFAOYSA-N O=C(NCCCCO)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +YNMLMYFTJISZTH-UHFFFAOYSA-N COCCNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VGPSGHSEAAKLHE-UHFFFAOYSA-N CCOCCNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.5 [] [] ['Alkaloids'] fungi +HJOXLXOAKGRCBA-UHFFFAOYSA-N O=C(NCc1ccc(F)cc1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +UXZMGTMBUFKAGO-UHFFFAOYSA-N CC(NC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZHYXPBLBSVYSPS-UHFFFAOYSA-N O=C(NCc1cccc(Cl)c1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +AZIDNVRJPPDAJT-UHFFFAOYSA-N O=C(NCCc1ccccc1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +HURDGGGKSYBXNL-UHFFFAOYSA-N CCCCNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.5 [] [] ['Alkaloids'] fungi +BZNYFQBPPILWJC-UHFFFAOYSA-N O=C(NCc1ccccc1Cl)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +OHUPAFCBDPVJHQ-UHFFFAOYSA-N O=C(NCc1ccc(Cl)cc1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] [] fungi +TZHOHNAHPUALJS-UHFFFAOYSA-N O=C(NCCc1c[nH]c2ccccc12)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +LPMFFYDPSIESTQ-UHFFFAOYSA-N COc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DFCKXOUQPYFJKG-UHFFFAOYSA-N O=C(NCc1cccs1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] [] fungi +UFQZDLRZOPTEMC-UHFFFAOYSA-N O=C(NCc1ccccc1F)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +PPNCNUFSBHVKET-UHFFFAOYSA-N Cc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)o1 chembl_34 6.0 [] [] ['Polyketides'] fungi +UEBNOWJZSLHSFM-UHFFFAOYSA-N COc1cccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LUSYYWQGGQODKX-UHFFFAOYSA-N CC(C)CNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ORTGMXFNALKQHM-UHFFFAOYSA-N CN(C)c1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BOUHEXZKPXGUBT-UHFFFAOYSA-N O=C(NCCc1cccs1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] [] fungi +NERBJOBRSJGXTL-UHFFFAOYSA-N CSc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JRAXLKMXXZVHBM-UHFFFAOYSA-N CC(NC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O)c1ccc(F)cc1 chembl_34 6.0 [] [] [] fungi +VKGSJXVURHUQSQ-UHFFFAOYSA-N O=C(NCC1CC1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] [] fungi +UKNQCXDPOKJZSM-UHFFFAOYSA-N O=C(NCc1ccc(F)cc1F)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +IPORXTOAZBOGRZ-UHFFFAOYSA-N O=C(NCc1cc(F)cc(F)c1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] [] fungi +RVBGDKBVAKJZJW-UHFFFAOYSA-N Cc1ccc(CNC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1C chembl_34 6.0 [] [] [] fungi +KMLMIZLWIHCIBI-UHFFFAOYSA-N Cc1ccccc1CNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +MUSTYIGNWOMXTQ-UHFFFAOYSA-N CCCNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +GXNCSSOXMBXGEN-UHFFFAOYSA-N CC(C)NC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +NNHXGGPOTCQNTC-UHFFFAOYSA-N CCCCCNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +XJPRFVZDJDPCEM-UHFFFAOYSA-N O=C(NC1CCCC1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] [] fungi +WKZXVLZFEHCMFZ-UHFFFAOYSA-N O=C(NC1CCCCC1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] [] fungi +CMOFTARXXUAZSA-UHFFFAOYSA-N C#CCNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] [] fungi +MVNPSOZIHGVHBB-UHFFFAOYSA-N O=C(NN1CCCCC1)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 5.0 [] [] [] fungi +HBHHLHBZXFYKTK-UHFFFAOYSA-N CCCCCCNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +GWCWVQLVCQALLN-UHFFFAOYSA-N C=CCCNC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O chembl_34 7.0 [] [] ['Alkaloids'] fungi +HWCZIYJBNUYCNR-YYRKOSNBSA-N CC1=CC(=O)[C@@](C)(O)C(=O)/C1=C\Nc1ccc(Cl)c(Cl)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +BKIVBOLDWRIFMA-UHFFFAOYSA-N CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2OC(C(C)(C)O)C4)O1 chembl_34, spark 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CLBXZXANZHXYLN-UHFFFAOYSA-N COc1cc(O)c2c(=O)c3c(oc2c1)-c1ccc(O)cc1OC(C(C)(C)O)C3 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XFFOMNJIDRDDLQ-UHFFFAOYSA-N CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 chembl_34, spark 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XIWCDUHPYMOFIL-UHFFFAOYSA-N CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RPWQPNATCBUHIP-HNIDFPERSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C\C)c2nc(cs2)C(=O)N[C@H]2C[C@H](O)C(=O)OCc4cccc5sc(c(C)c45)C(=O)SC[C@H](NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VQPLFWHDYMBNQR-CBCHSCPFSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C\C)c2nc(cs2)C(=O)N[C@H]2CCC(=O)OCc4cccc5sc(c(C)c45)C(=O)SC[C@H](NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DBDMGAINRXWXNU-QJSRMGKGSA-N C=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)[C@@H]2CSC(=O)c4sc5cccc(c5c4C)COC(=O)CC[C@H](NC(=O)c4csc(n4)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c4csc-3n4)c3nc(cs3)C(=O)N2)n1)C(=O)O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OQAOHXRUMXWDLQ-ATVZKCIHSA-N C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C\C)c2nc(cs2)C(=O)N[C@H]2C[C@H](O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SC[C@H](NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O chembl_34 8.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AHEZYPQNRYNUOG-PUVKGVCJSA-N C=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)[C@@H]2CSC(=O)c4[nH]c5cccc(c5c4C)COC(=O)CC[C@H](NC(=O)c4csc(n4)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c4csc-3n4)c3nc(cs3)C(=O)N2)n1)C(=O)O chembl_34 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZMRBZHZIQAONHH-UHFFFAOYSA-N Cc1cc2[nH]cc(C=O)c2c2c1CC(C)(C)C2 chembl_34 4.0 4.0 ['Illudalane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +RLJIBZUVXXXXGI-WCBMZHEXSA-N C[C@@H]1C(=O)c2[nH]cc(CO)c2C2=CC(C)(C)C[C@@H]21 chembl_34 4.0 ['Protoilludane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +KRGDFVQWQJIMEK-RMKNXTFCSA-N COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1/C=C/C(C)C chembl_34, spark 5.0 4.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KQCGJIUNFYWCEH-HCMOADSQSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)N2Cc3cc(-c4ccc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC(F)F)ccc3[C@H]2C)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@H]1C)O4)C2=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OJXUESJCVXDGRY-QWRRCWIFSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)N[C@H]2[C@@H]3CN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4F)C[C@@H]32)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@H]1C)O4)C2=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +FVCPXJMMFUINHA-BPRALIAVSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)N[C@@H]2CCCCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)C2)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@H]1C)O4)C2=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +VEXFQQVRZOJZJJ-MAUYDTIYSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(N5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 6.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +OBEZPYJKLAYABR-AHOUGCMFSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(NC5(c6c(F)cc7c(=O)c(C(=O)O)cn8c7c6OC[C@@H]8C)CC5)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 5.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +SALRPPHNJIMDBZ-UMSIDGBXSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(N5Cc6cc(-c7ccc8c(=O)c(C(=O)O)cn(C9CC9)c8c7OC(F)F)ccc6[C@H]5C)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 6.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +WBSZWVLSIFSBGR-YJTCEZOISA-N COc1c(N2CCCC(N(C)c3cc(O)c4nc5c6c7c8c(C)c(O)c6c(=O)c(c-5oc4c3)NC(=O)/C(C)=C\C=C\[C@H](C(C)OC(=O)C(C)(C)CC(=O)O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](O[C@H]3C[C@@H]4OCO[C@@H]4[C@@H](C)O3)/C=C/O[C@@](C)(O8)C7=O)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +AKRGKZWRQGTJLJ-DPTIUJGQSA-N COc1c(N2C[C@@H]3CCCN(c4cc(O)c5nc6c7c8c9c(C)c(O)c7c(=O)c(c-6oc5c4)NC(=O)/C(C)=C\C=C\[C@H](C(C)OC(=O)C(C)(C)CC(=O)O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](O[C@H]4C[C@@H]5OCO[C@@H]5[C@@H](C)O4)/C=C/O[C@@](C)(O9)C8=O)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +CAEWTIQMMIHDOB-UHKGIFPESA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(NCCCN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 5.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QRMFJDCECAHKML-IQUIOYERSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(NCCCN5Cc6cc(-c7ccc8c(=O)c(C(=O)O)cn(C9CC9)c8c7OC(F)F)ccc6[C@H]5C)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +YVZTXQCZQVHPET-PVCOTYKMSA-N COc1c(N2CCCC(N(C)CCCNc3cc(O)c4nc5c6c7c8c(C)c(O)c6c(=O)c(c-5oc4c3)NC(=O)/C(C)=C\C=C\[C@H](C(C)OC(=O)C(C)(C)CC(=O)O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](O[C@H]3C[C@@H]4OCO[C@@H]4[C@@H](C)O3)/C=C/O[C@@](C)(O8)C7=O)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JLCJMTSMHJXOLB-FTWFMBRRSA-N COc1c(N2C[C@@H]3CCCN(CCCNc4cc(O)c5nc6c7c8c9c(C)c(O)c7c(=O)c(c-6oc5c4)NC(=O)/C(C)=C\C=C\[C@H](C(C)OC(=O)C(C)(C)CC(=O)O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](O[C@H]4C[C@@H]5OCO[C@@H]5[C@@H](C)O4)/C=C/O[C@@](C)(O9)C8=O)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +DNHMAOAYLRHQCQ-JEMJNCTJSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(N5CCC(C(=O)N6Cc7cc(-c8ccc9c(=O)c(C(=O)O)cn(C)c9c8OC(F)F)ccc7[C@H]6C)C5)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +PJZUOOGTZFCNRV-PMMGLWNBSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(NCCCCCCCCC(=O)N5Cc6cc(-c7ccc8c(=O)c(C(=O)O)cn(C9CC9)c8c7OC(F)F)ccc6[C@H]5C)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +LFEQYQFQIJKCJZ-HARXBKKFSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(NCCCCCC(=O)N5Cc6cc(-c7ccc8c(=O)c(C(=O)O)cn(C9CC9)c8c7OC(F)F)ccc6[C@H]5C)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +IOPBJRCVEXETAT-JIMFVUKOSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(N5CCCC(Cn6cc(C(=O)N7Cc8cc(-c9ccc%10c(=O)c(C(=O)O)cn(C)c%10c9OC(F)F)ccc8[C@H]7C)nn6)C5)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 5.0 gram-positive +KRBOMQKIXLJMRA-YATJIMCQSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@H]1C)O4)C2=O chembl_34 7.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GBXNYKXDWJDFQO-VPXVHUHYSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@H]1C)O4)C2=O chembl_34 4.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ADQMHNDXVKFCIG-DEAMSTSJSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)NC2(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@H]1C)O4)C2=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GXASDOCXEUAUJJ-FYJXBTKOSA-N COc1c(N2CCN(C(=O)CC(C)(C)C(=O)OC(C)[C@H]3/C=C/C=C(/C)C(=O)NC4=CC(=O)c5c(c(O)c(C)c6c5C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]5C[C@@H]7OCO[C@@H]7[C@@H](C)O5)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]3O)O6)C4=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MHVAXYDYNCJDHJ-AUIQHEDGSA-N COc1c(N2CCCC(N(C)C(=O)CC(C)(C)C(=O)OC(C)[C@H]3/C=C/C=C(/C)C(=O)NC4=CC(=O)c5c(c(O)c(C)c6c5C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]5C[C@@H]7OCO[C@@H]7[C@@H](C)O5)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]3O)O6)C4=O)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +MXAWNNSMGZFRNF-DGACXPRBSA-N CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CNC(=O)CC(C)(C)C(=O)OC(C)[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)O4)C2=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +KKGHASDCGSRBQE-QBQJCRSXSA-N COc1c(N2C[C@@H]3CCCN(C(=O)CC(C)(C)C(=O)OC(C)[C@H]4/C=C/C=C(/C)C(=O)NC5=CC(=O)c6c(c(O)c(C)c7c6C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]6C[C@@H]8OCO[C@@H]8[C@@H](C)O6)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]4O)O7)C5=O)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +HQYRBNRELAWGNZ-ZIYYJYFKSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(NCCCNC5(c6c(F)cc7c(=O)c(C(=O)O)cn8c7c6OC[C@@H]8C)CC5)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 5.0 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +QODHZZRFEDVBRT-YIIIOWTNSA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(N5CCC(CCCC(=O)N6Cc7cc(-c8ccc9c(=O)c(C(=O)O)cn(C%10CC%10)c9c8OC(F)F)ccc7[C@H]6C)CC5)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 4.0 gram-positive +DNFJYJJGQTUKEI-HZNAMELESA-N CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C(C)OC(=O)C(C)(C)CC(=O)O)/C=C/C=C(/C)C(=O)Nc2c3oc4cc(N5CCCn6nc(C(=O)N7Cc8cc(-c9ccc%10c(=O)c(C(=O)O)cn(C%11CC%11)c%10c9OC(F)F)ccc8[C@H]7C)cc6C5)cc(O)c4nc-3c3c4c(c(C)c(O)c3c2=O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@H]1C)C4=O chembl_34 5.0 gram-positive +PIHGLUKOXRYKRO-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3ccccc3)o2)o1 chembl_34 6.0 acid-fast +MUDOQWHCWPQOEE-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(Br)cc3)o2)o1 chembl_34 6.0 acid-fast +ABNYRMZZZLDVFF-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)o1 chembl_34 7.0 acid-fast +AIJJIAAAAYABFP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)o1 chembl_34 7.0 acid-fast +FMFHWUVCEUBEHG-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])o3)o2)cc1 chembl_34 7.0 acid-fast +ISGYCRASOOGHAS-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3ccc([N+](=O)[O-])o3)o2)cc1 chembl_34 6.0 acid-fast +TWWDAWODCCRWLC-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(C3CCCCC3)o2)o1 chembl_34 6.0 acid-fast +OKNFJXWPHHUVKC-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(C3CCCO3)o2)o1 chembl_34 6.0 acid-fast +LYFUBSXHILAMIJ-UHFFFAOYSA-N CC(C)c1nnc(-c2ccc([N+](=O)[O-])o2)o1 chembl_34 6.0 acid-fast +BWSKXKLOUIXDDD-UHFFFAOYSA-N CCC(CC)c1nnc(-c2ccc([N+](=O)[O-])o2)o1 chembl_34 6.0 acid-fast +VELLMUOYDMBARD-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +ITFVUANCMDYLRU-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +GIOGLLKLDCBYJX-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +VZZFAHKITUDMSL-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +BSIXHLQTVREXKF-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(OC(F)(F)F)cc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +YMRBIMOHSYAHAR-UHFFFAOYSA-N COc1ccc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)cc1 chembl_34 7.0 acid-fast +UOSMZJFMGKYBCT-UHFFFAOYSA-N COc1ccc(Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)cc1 chembl_34 8.0 acid-fast +NQGNBFWHQCUNMW-UHFFFAOYSA-N O=C(Nc1nnc(C2CCCCC2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 8.0 acid-fast +BGWCCKUMEPVFPM-UHFFFAOYSA-N O=C(Nc1nnc(C2CCCO2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 8.0 acid-fast +NBJSYZXSEHXELM-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccccn2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 8.0 acid-fast +PRRMNGPJIHZDFO-UHFFFAOYSA-N O=C(Nc1nnc(-c2cccnc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 acid-fast +BTPYVGLCQWKLQN-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccncc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 acid-fast +CWEXVNMCXDUPKA-UHFFFAOYSA-N O=C(NCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +VJWVLUPBDFQKRH-UHFFFAOYSA-N O=C(NCc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 5.5 acid-fast +BQYSDQWFFLUCSX-UHFFFAOYSA-N O=C(NCc1nnc(-c2ccc(OC(F)(F)F)cc2)o1)c1ccc([N+](=O)[O-])o1 chembl_34 5.5 acid-fast +GJMQGIOXKFZWFI-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nnc(CNC(=O)c3ccc([N+](=O)[O-])o3)o2)cc1 chembl_34 5.5 acid-fast +LCVDGONFEJQVOD-UHFFFAOYSA-N COc1ccc(-c2nnc(CNC(=O)c3ccc([N+](=O)[O-])o3)o2)cc1 chembl_34 5.0 acid-fast +PCJWJIWMYIMVGJ-ZTSBNWFDSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCNC(=O)CCCCC4CCSS4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JLYNWMMWLLDWPE-VZLYUMOKSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCOCCNC(=O)CCCCC4CCSS4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YWDYLWZZABCVMO-VZLYUMOKSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCSSCCNC(=O)CCCCC4CCSS4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YBSCPRPHIQKWOY-HEDSWRFQSA-N CCSSCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GTACSQMKBFTCFQ-XYXYUHPPSA-N CCCCCCSSCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IBYNYHYFBKRYCQ-UEHDWXCLSA-N CCCCCCCCCCCSSCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 6.0 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LSTYPXIVEDGHJF-UPVUBZTDSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCSSCCNC(=O)CCSC(c4ccccc4)(c4ccccc4)c4ccccc4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SPULXAXXGHVZGY-GOBHTMIXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCSSCCNC(=O)CCS)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YXPWARXGNFIJKB-PJMUGKGFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCS)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NETLJIKMUIJVCN-YAASJRPGSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCS)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KYTHRNLPRINHOY-IPINHLIKSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCS)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VEXJKCSABCQBLL-XYXYUHPPSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCCCCS)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BWLYNERLGDYYHN-GCFRIVCBSA-O CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCSSCC[N+](C)(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 6.0 gram-positive +KYLJOJOCCUFASM-CCVNCDIHSA-O CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCSSCCCCC[N+](C)(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 6.0 gram-positive +SAKMXBFQXJPJMW-RGIFDBCZSA-O CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCSSCCCCCCCCCCC[N+](C)(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 6.0 gram-positive +CNGSDFMWQLYCNJ-GOBHTMIXSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCSSc4ccccn4)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GBRBEDJWYCTNCM-HEDSWRFQSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCSSCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YEFHHSKKIGJEIM-UHFFFAOYSA-N c1ccc(C2=NC(c3ccccc3)Nc3ccccc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +INPFJRDWFSPZFQ-UHFFFAOYSA-N COc1ccc(C2N=C(c3ccccc3)c3ccccc3N2)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +DEBVTZYFHKXNKD-UHFFFAOYSA-N C=CCOc1ccc(C2N=C(c3ccccc3)c3ccccc3N2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +VFASDUDAFFQWSI-UHFFFAOYSA-N COc1ccc(C2N=C(c3ccccc3)c3ccccc3N2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MVACVXFSSPQGFW-UHFFFAOYSA-N c1ccc(C2=NC(c3ccco3)Nc3ccccc32)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LHOWIBKTZDWHKN-UHFFFAOYSA-N CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XLJUCFNYZGHTSN-UHFFFAOYSA-N CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GKVVDYBQBDUPJK-UHFFFAOYSA-N CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-positive +GTMROVIXUHQFDL-UHFFFAOYSA-N Brc1ccc(C2=NC(c3ccc(Br)cc3)Nc3ccccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UTKAFBKSFWHMLX-UHFFFAOYSA-N O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NC(c1ccccc1)N2 chembl_34 4.0 gram-positive +HGEOGQKAOIEOBT-UHFFFAOYSA-N Fc1ccccc1C1=NC(c2ccccc2)Nc2ccc(Cl)cc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CTOWZZLSAOMVNT-UHFFFAOYSA-N C=CCOc1ccc(C2N=C(c3ccccc3)c3cc(Cl)ccc3N2C)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MRRBXGSNHRUKCR-UHFFFAOYSA-N Fc1ccccc1C1=NC(c2ccco2)Nc2ccc(Cl)cc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +UELFBDYHMPOPOL-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2N=C(c3ccccc3)c3ccccc3N2)cc1 chembl_34 4.0 gram-positive +RUXTWQUMUIHDBH-UHFFFAOYSA-N Brc1ccc(C2N=C(c3ccccc3)c3ccccc3N2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IXTOYENIIDAUDM-UHFFFAOYSA-N Fc1ccccc1C1=NC(c2ccc(Br)cc2)Nc2ccc(Cl)cc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XOMDJKRNEMFLGV-UHFFFAOYSA-N CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1c1ccco1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +YOQGRSVPKYGHPG-UHFFFAOYSA-N Nc1nnnn1CCC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QAPUWNJNUGPVPM-ODCCBLIFSA-N CCCC[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +ZORUFMGENUOPSH-KEGJTPDZSA-N CCCCC[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +NYWVBLOSBSPSMK-OCLJWFCHSA-N C/C1=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC(=O)[C@H](CCC(C)C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +FCVHZFZQBFOYKV-OSRVZQIISA-N C/C1=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC(=O)[C@H](CCCC(C)C)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +YMIXNQVKVPYZHL-YWSRBNGNSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +IMQSIXYSKPIGPD-YQRUMEKGSA-N CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +PPRGZEFPWLCDIK-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1Cc1ccc(Cl)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LWGAQHSNJNHDPC-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1Cc1cccc(Cl)c1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ICRDYJXBFPHAKT-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1Cc1ccccc1Cl chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HCYPBOULMRCWBU-UHFFFAOYSA-N C#CCn1c(CCCC)nc(Cl)c1C1NC(=O)NC(C)=C1C(=O)OCC chembl_34 4.0 4.0 [] [] [] gram-positive +VJZWMWMNPMIDCL-UHFFFAOYSA-N C=CCn1c(CCCC)nc(Cl)c1C1NC(=O)NC(C)=C1C(=O)OCC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SGYSGEBSDVKXPM-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1CCF chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BEOOYZQDQLKGJB-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1CCC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MBMAQUTXPORQPO-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1CC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XFGGTEJEXSJRLM-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1C chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +BXQIGBYHMXXWHB-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1CCN1CCOCC1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +TZZKWVPNBFKLIT-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1CC(=O)N1CCOCC1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +VNJMUMNNGMTMRP-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1Cc1ccc(Cl)c(Cl)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FXZYSTVMPSTJPJ-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1Cc1ccc(F)cc1 chembl_34 4.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NPTLFKXSAOQUIW-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1Cc1ccc(C)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YSPYEZKEMQLKAP-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1S(=O)(=O)c1ccccc1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FFCRQRCSKDRDRV-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1S(=O)(=O)c1ccc(F)cc1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JENLBXWUXJOXEW-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1S(=O)(=O)c1cccc(Cl)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DSVBJVCJAKGMLB-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1S(=O)(=O)c1cccc(Br)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QJVPGIXZQRQRFW-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1S(=O)(=O)c1ccc(C(F)(F)F)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NCBJVUUCXLFNLP-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)OCC)n1S(=O)(=O)c1ccc(C(C)(C)C)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JXUWGKUYXWTOET-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(CNS(=O)(=O)c3ccc(N)cc3)=C2C(=O)OCC)[nH]1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CGWQVZLANWBPIJ-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(CN(c3cc(C)no3)S(=O)(=O)c3ccc(N)cc3)=C2C(=O)OCC)[nH]1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +NRIJQNALYJWFFE-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(CN(c3nccs3)S(=O)(=O)c3ccc(N)cc3)=C2C(=O)OCC)[nH]1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XTNXJGVHHQXHHD-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(CN(c3nnc(C)s3)S(=O)(=O)c3ccc(N)cc3)=C2C(=O)OCC)[nH]1 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BVRZPZUMBHEEJR-UHFFFAOYSA-N CCCCc1nc(Cl)c(C2NC(=O)NC(CN(c3ccc(OC)nn3)S(=O)(=O)c3ccc(N)cc3)=C2C(=O)OCC)[nH]1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RKLRAQUSXHLJJM-BBAHDOIVSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)NCCCCCCCCCCCCCCCCCC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LBFGMCUAPZCLJX-NSXXYBCKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)NC2CCCCC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +KMZYIXIMUPBWAR-NSXXYBCKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)Nc2ccccc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +MWTIQTVGNLUMQX-QEBHMZMPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)Nc2ccc(F)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +GDUCPWPTQTYCLO-BNPDOKESSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)Nc2ccccc2C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +XUQSWLUJQOYTGL-BSSZNGBLSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)Nc2ccc(OC)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +JKZPXMSQRFQHBJ-QEBHMZMPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)Nc2ccc(C(F)(F)F)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Daphnane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +OBCDHQXDJIVODS-RTSTZJGJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)Nc2ccc3ccccc3c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +DCSLNNHEAGQTLU-GXIQMVMWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)NC(C)=O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +AWNYZQSMHDGMQT-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)NC(=O)c2ccc(Br)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LVEMSADWHOEBOU-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)NC(=O)c2ccc(Cl)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RGCJHQCKGCSHRO-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)NC(=O)c2ccc(F)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DBGHACOYIRCMQO-LDVZLVFZSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)NCC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZVMLMVVKGLOLIT-ZHLRGWEPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)NCCC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VUAINWOIOIPMJQ-NSXXYBCKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)NC2CCCCC2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +TXJUCQDRZYWGMV-NSXXYBCKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccccc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +LKVWBALEPWLYAB-QEBHMZMPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccc(Cl)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +VXPZGGKNBALWMI-QEBHMZMPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccccc2Cl)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PAZOMULCIUDEBH-QEBHMZMPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2cccc(Cl)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +INRAZYRSDLNZHQ-QEBHMZMPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccc(F)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HWCGTAIJIHEUOE-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)NC(=O)c2ccccc2F)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SWTPWESWVLCDFK-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)NC(=O)c2cccc(F)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KQAKOWRKZQVVIQ-POGRXDPOSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)NC(=O)c2ccc(Br)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GFJMIISLKCHDRP-QEBHMZMPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccccc2Br)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +MNVQXXPKAQKUGM-QEBHMZMPSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2cccc(Br)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +RMVJIOMJXPCXED-BSSZNGBLSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccc(OC)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WWUBXOLYSLPJRH-BNPDOKESSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2cccc(C)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DHBKBCOFMZEPSB-YEJDHYSQSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2cc(Cl)cc(Cl)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SCXGUMQLDAOQBI-YEJDHYSQSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccc(F)cc2F)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VRPYKJGZBUMNGZ-KRDWQZJESA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2ccccc2-c2ccccc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +LAXUWLRDEZUAPL-RTSTZJGJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=O)Nc2cccc3ccccc23)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +SHEZKAHFRKAEDL-BWKMQMNJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CNC(=S)NC(=O)c2ccccc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O chembl_34 4.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IYTHLOPWMHLKKF-RDJZCZTQSA-N COc1ccc2ccc(=O)n(CCN3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +IYTHLOPWMHLKKF-WBVHZDCISA-N COc1ccc2ccc(=O)n(CCN3CC[C@@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 8.0 5.5 [] [] ['Alkaloids'] gram-positive +VGAOCRUUELSAOE-NUJGCVRESA-N COc1ccc2ccc(=O)n(CCN[C@@H]3CC[C@@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 8.0 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +VGAOCRUUELSAOE-XYJFISCASA-N COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 8.0 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +VGAOCRUUELSAOE-JFIYKMOQSA-N COc1ccc2ccc(=O)n(CCN[C@@H]3CC[C@@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 8.0 7.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +VGAOCRUUELSAOE-BQFCYCMXSA-N COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 8.0 7.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +QNIRZGVLRPNLDU-VHFSOBRXSA-N COc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +NVUVYQWGQSXVRH-QRTARXTBSA-N COc1ccc2ncc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +SYRKAALUQSDOJX-MDKPJZGXSA-N COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +PLNBLYAHAMTCBA-QRTARXTBSA-N COc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +KJAJNPQQEWNOQM-BXWFABGCSA-N COc1cc2c(ccc(=O)n2CCN[C@H]2CC[C@H]3[C@H](C2)OC(=O)N3c2ccc3c(n2)NC(=O)CO3)cn1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +OLDRFOUKSGQROB-ZOBUZTSGSA-N COc1ncc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DQIINMWGIOXADX-CUWPLCDZSA-N N#Cc1ccc2c(ccc(=O)n2CCN[C@H]2CC[C@H]3[C@H](C2)OC(=O)N3c2ccc3c(n2)NC(=O)CO3)c1 chembl_34 5.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WNWGHNNOTRTXOM-WFXMLNOXSA-N N#Cc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1 chembl_34 8.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JKXDDWZJDSDXQN-KNBMTAEXSA-N N#Cc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1 chembl_34 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +SIFFVABNKSJRBD-QOKNQOGYSA-N O=C1COc2ccc(N3C(=O)O[C@H]4C[C@@H](NCCn5c(=O)cnc6ccc(F)cc65)CC[C@@H]43)nc2N1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +NWDCVIJLQIDCBY-ULQDDVLXSA-N COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CS4)c2n1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +BCCLOYSRLPFAHY-IEZWGBDMSA-N N#Cc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CS4)c2c1 chembl_34 8.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +OYMIOYRIWHBTBU-JYJNAYRXSA-N COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ncc4c(n3)NC(=O)CO4)c2n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +FUJKLFVVGBFGGQ-LNLFQRSKSA-N COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)C(C)(C)O4)c2n1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +MAGYVHQJSPFQCJ-LNLFQRSKSA-N COc1ccc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +PZXXERXLOKOADL-KNBMTAEXSA-N O=C1COc2ccc(N3C(=O)O[C@H]4C[C@@H](NCCCn5c(=O)cnc6ccc(F)cc65)CC[C@@H]43)nc2N1 chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HFTMKXPVVROZLB-IPJJNNNSSA-N N#Cc1ccc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1 chembl_34 7.0 6.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PVCLTSIILIOCFZ-XERREHJYSA-N COc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +SEEBUHTYKMBMPL-MDKPJZGXSA-N N#Cc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1 chembl_34 6.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FKMHCGHDBNXBNQ-ZWOKBUDYSA-N O=C1COc2ccc(N3C(=O)O[C@H]4C[C@@H](NCCn5c(=O)ccc6ccc(C(=O)O)cc65)CC[C@@H]43)nc2N1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LJMYLVDWXFOVTO-BQYQJAHWSA-N COC(=O)/C=C/S(=O)(=O)c1ccc(C)cc1 chembl_34 5.0 [] [] [] gram-positive +YZVPXBSMLXUVCX-PKNBQFBNSA-N CCCCOC(=O)/C=C/S(=O)(=O)c1ccc(C)cc1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PANDOXYYUOBBSI-MDZDMXLPSA-N Cc1ccc(S(=O)(=O)/C=C/C(=O)OC(C)(C)C)cc1 chembl_34 5.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-positive +DOEWDSDBFRHVAP-KRXBUXKQSA-N Cc1ccc(S(=O)(=O)/C=C/C#N)cc1 chembl_34, spark 5.5 5.0 gram-positive +IQDNXOXNCPLUDR-CSKARUKUSA-N C/C(C#N)=C\S(=O)(=O)c1ccc(C)cc1 chembl_34 5.0 gram-positive +MIAVZSQYPXVGFX-YFHOEESVSA-N C/C(=C/C#N)S(=O)(=O)c1ccc(C)cc1 chembl_34 5.0 gram-positive +VYULCLGNLSTLFX-XBXARRHUSA-N N#C/C=C/S(=O)(=O)c1ccccc1 chembl_34 5.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ASAZBZQZHGGIJI-KRXBUXKQSA-N COc1ccc(S(=O)(=O)/C=C/C#N)cc1 chembl_34 5.5 gram-positive +ASAZBZQZHGGIJI-WAPJZHGLSA-N COc1ccc(S(=O)(=O)/C=C\C#N)cc1 chembl_34 5.0 4.0 gram-positive +PMXNFHBBEHWDAK-LREOWRDNSA-N N#C/C=C/S(=O)(=O)c1ccc(Cl)cc1 chembl_34 5.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LEHRKRKBRQULKQ-LREOWRDNSA-N N#C/C=C/S(=O)(=O)c1ccc(Br)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +LEHRKRKBRQULKQ-XFSBKJJWSA-N N#C/C=C\S(=O)(=O)c1ccc(Br)cc1 chembl_34 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +TULDNTGQQVTNLE-VOTSOKGWSA-N Cc1ccc(S(=O)(=O)/C=C/C(N)=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MIAVZSQYPXVGFX-JXMROGBWSA-N C/C(=C\C#N)S(=O)(=O)c1ccc(C)cc1 chembl_34 4.0 gram-positive +VYULCLGNLSTLFX-YWEYNIOJSA-N N#C/C=C\S(=O)(=O)c1ccccc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +AFHDNSVVSGWUSX-LREOWRDNSA-N N#C/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +PMXNFHBBEHWDAK-XFSBKJJWSA-N N#C/C=C\S(=O)(=O)c1ccc(Cl)cc1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ICMMJWDNKMITSS-UHFFFAOYSA-N Nc1ccc2sc3ccccc3c2c1 chembl_34 5.0 [] [] [] acid-fast +JIGOHKABACJGLE-UHFFFAOYSA-N Nc1cccc2c1sc1ccccc12 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FFYZMBQLAYDJIG-UHFFFAOYSA-N Nc1ccc2oc3ccccc3c2c1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +FNGCZPANGGUOPU-UHFFFAOYSA-N Nc1ccc2c(c1)-c1ccccc1C2 chembl_34 4.5 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +ZUPYTANKWDPRDP-UHFFFAOYSA-N Nc1ccc2sccc2c1 chembl_34 6.0 [] [] [] acid-fast +GMOLCSICTCPZCU-UHFFFAOYSA-N Nc1ccc2occc2c1 chembl_34 6.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IRMXPESEXLQKHG-UHFFFAOYSA-N Nc1cccc2sccc12 chembl_34 4.0 [] [] [] acid-fast +CHKYKCBEIFLRRR-UHFFFAOYSA-N Nc1ccc2ccsc2c1 chembl_34 6.0 [] [] [] acid-fast +CSLSCVHILGCSTE-UHFFFAOYSA-N OB(O)c1ccc2sc3ccccc3c2c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +LRSYZHFYNDZXMU-UHFFFAOYSA-N Nc1ccc2[nH]c3ccccc3c2c1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +TWGDYKCKTOIGEY-UHFFFAOYSA-N Fc1cc(F)cc(-c2cc(Oc3ccccc3)c3ccccc3n2)c1 chembl_34 4.0 [] [] [] fungi +FKQVCNIEJCPZQT-UHFFFAOYSA-N COc1c(N2CCC(N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +LTVWOFGNJAMSKX-UHFFFAOYSA-N CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1N chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +PMBHAWNZPPNADR-UHFFFAOYSA-N COc1c(N2CCC(N)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PMBHAWNZPPNADR-HNNXBMFYSA-N COc1c(N2CC[C@H](N)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PMBHAWNZPPNADR-OAHLLOKOSA-N COc1c(N2CC[C@@H](N)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JRPFSSHECNAZLY-UHFFFAOYSA-N COc1c(N2CCC(NC(C)=O)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WFVBVDCOWIUOBX-UHFFFAOYSA-N COc1c(N2CC(C)C(N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +OZKSJDYCLMSOBX-UHFFFAOYSA-N COc1c(N2CC(C)C(N)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +YPVAUCAFVGWRRD-UHFFFAOYSA-N CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +WBQLIOXEADQPNG-UHFFFAOYSA-N CCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1NC chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +AJZGLHJVIGMIIQ-UHFFFAOYSA-N CCNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QNKUVSSRZPXKCZ-UHFFFAOYSA-N COc1c(N2CCC(NC3CC3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GGHNGUZZIFQUHK-UHFFFAOYSA-N CNC1C(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +VXJKPXJWIQCESI-UHFFFAOYSA-N CCNC1C(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +WCTJNDAOIPAZTB-UHFFFAOYSA-N CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1(C)C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QMJALDCTLKTBCC-UHFFFAOYSA-N CCNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1(C)C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NSXQTKCKRAQXJU-UHFFFAOYSA-N COc1c(N2CCC(NC3CC3)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +URWJINMOTUTCIC-UHFFFAOYSA-N CONC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1(C)C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SIKQBMFDHCUFCC-UHFFFAOYSA-N COc1c(N2CCC(N(C)C)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +UQNFLCPEGKXRMK-UHFFFAOYSA-N CCN(CC)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +STTFGQHLZZKTOC-UHFFFAOYSA-N COc1c(N2CC(C)C(N(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DZLNVYAVCNRCFX-UHFFFAOYSA-N CC1(C)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCC1N chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +PUTVLCNNEQYARI-UHFFFAOYSA-N CC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCC1N chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +TVUFPIGMWGCYET-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C(C)(C)C3)c(OC)c21 chembl_34 5.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LAJFZZYDHHIRNM-UHFFFAOYSA-N CC1(C)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCC1N chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +NDABYINHXHKLMY-UHFFFAOYSA-N COc1c(N2CCC(N)C(C)(C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +NRUQHFGCTDYVQU-UHFFFAOYSA-N COc1c(N2CCC(N)C(C)(C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12 chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +YLMBKGUVEPFPNX-UHFFFAOYSA-N Cc1c(F)c(N2CCC(N)C(C)(C)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.5 [] [] ['Alkaloids'] gram-positive +XKGJZCWVWCHZDO-UHFFFAOYSA-N CCC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1N chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +HRNZKDDSYZKSTN-UHFFFAOYSA-N CC1(C)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCC1N chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NDABYINHXHKLMY-GFCCVEGCSA-N COc1c(N2CC[C@@H](N)C(C)(C)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IRQIEWJRANQUTL-UHFFFAOYSA-N Cc1c(F)c(N2CCC(N)C(C)(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KJBBCHIIRLLMBH-UHFFFAOYSA-N CC1(C)CN(c2ccc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3n2)CCC1N chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IZZSJNFIVDCXRP-UHFFFAOYSA-N Cc1c(F)c(N2CCC(N)C(C)(C)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QKWXABBYMIFOIY-UHFFFAOYSA-N CCC1(CC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1N chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +OCYUILSKZFPISR-UHFFFAOYSA-N CCC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1NC chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +HHDYGPSHJKXNON-UHFFFAOYSA-N CCC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1NC1CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SSCLELDZYWNJJT-UHFFFAOYSA-N Cc1c(N2CCC(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +OOTKFPVVFIPGOE-UHFFFAOYSA-N Cc1c(N2CCC(O)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SIGRZPQSQVNFPZ-UHFFFAOYSA-N Cc1c(N2CCC(N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CGOYMYAGVNRAGM-UHFFFAOYSA-N Cc1c(N2CCC(N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KRIXSRVBGLBQDM-UHFFFAOYSA-N Cc1c(N2CCC(O)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CWIBZDKDJUMICC-UHFFFAOYSA-N Cc1c(N2CCC(N)C(C)(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZBBHNSZMKLUWHY-UHFFFAOYSA-N O=C(O)c1c(Oc2ccc(I)cc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ACAAYTATYUEDHB-UHFFFAOYSA-N Cc1ccc(Cn2c(C(=O)O)c(Oc3ccc(I)cc3)c3cc(Cl)ccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +WLWANPUQSLVOTM-UHFFFAOYSA-N CC(C)(C)c1ccc(Cn2c(C(=O)O)c(Oc3ccc(I)cc3)c3cc(Cl)ccc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HQFWKDVUZRVZIK-UHFFFAOYSA-N O=C(O)c1c(Oc2ccc(I)cc2)c2cc(Cl)ccc2n1-c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NWALCIIGDTYHRY-UHFFFAOYSA-N O=C(O)c1c(Oc2ccc(I)cc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DYOAGMMUVWWEQG-UHFFFAOYSA-N O=C(O)c1c(Oc2cccc(I)c2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WTHQMIKAIIZQBZ-UHFFFAOYSA-N O=C(O)c1c(Oc2ccc(I)cc2)c2cc(Cl)ccc2n1Cc1ccc(Br)cc1 chembl_34 6.0 [] [] [] gram-positive +BJYKPSNUUQFRFQ-UHFFFAOYSA-N O=C(O)c1c(Oc2cccc(I)c2)c2cc(Cl)ccc2n1Cc1ccc(Br)cc1 chembl_34 5.0 [] [] [] gram-positive +GPIGFNSFKDVFLD-UHFFFAOYSA-N Clc1ccc(Cn2c(-c3nnn[nH]3)c(Oc3ccccc3)c3cc(Cl)ccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VVWYJHVYEDBMKW-UHFFFAOYSA-N O=C(O)CCNC(=O)c1c(Oc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GFSRUQXSQRKFSP-UHFFFAOYSA-N O=C(O)CCNC(=O)c1c(Oc2ccc(I)cc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +AVDLWYHBABSSHC-CHWSQXEVSA-N CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C chembl_34 7.0 [] [] ['Amino acids and Peptides'] acid-fast +NNEPDMSXTZNJNT-UHFFFAOYSA-N COP(=O)(OC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.5 4.5 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WRFRDDNSBPQYLA-UHFFFAOYSA-N CCCCOP(=O)(OCCCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RIKBEXMHZACVTH-UHFFFAOYSA-N NS(=O)(=O)c1ccc(NC(c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LYPQUQGNNBFCCK-UHFFFAOYSA-N COP(=O)(OC)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +XKEHDTJNJHYQFF-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.5 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DPAOQYKYWXWXHJ-UHFFFAOYSA-N CC(C)OP(=O)(OC(C)C)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HLGFGMZDAHQAEE-UHFFFAOYSA-N CCCCOP(=O)(OCCCC)C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 [] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RBWWSXJQRWWBPR-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(C(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cc21 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WHVUKIKBDBBLRR-UHFFFAOYSA-N COP(=O)(OC)C(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.5 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XWQFAWFBNHPYQU-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LTSSCHRFFGJKOV-UHFFFAOYSA-N Cc1cc(NS(=O)(=O)c2ccc(NC(c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)P(=O)(OC(C)C)OC(C)C)cc2)no1 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RJAMNRPKNKPKBX-UHFFFAOYSA-N CCCCOP(=O)(OCCCC)C(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JCEFONAYPUWIAE-UHFFFAOYSA-N Cc1cc(NS(=O)(=O)c2ccc(NC(c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)P(=O)(Oc3ccccc3)Oc3ccccc3)cc2)no1 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RXMUUGUMBMEPQP-UHFFFAOYSA-N COP(=O)(OC)C(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 5.5 4.5 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GYJHPJRQPRLFPS-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CIMKSGPTIAQVFY-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)P(=O)(OC(C)C)OC(C)C)cc2)c1C chembl_34 6.0 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CUFRCPWSBZJZHL-UHFFFAOYSA-N CCCCOP(=O)(OCCCC)C(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.5 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +MKPOAXYWKWBLAS-UHFFFAOYSA-N Cc1noc(NS(=O)(=O)c2ccc(NC(c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)P(=O)(Oc3ccccc3)Oc3ccccc3)cc2)c1C chembl_34 4.5 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HKYINRYGWKNOKJ-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 5.5 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +KQWBOJFIDDJKIA-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(C(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cc21 chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UCIJIKRKAOBZIW-UHFFFAOYSA-N CCOP(=O)(OCC)C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O chembl_34 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YDQWDHRMZQUTBA-UHFFFAOYSA-N O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 chembl_34, spark 4.75 4.75 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZQBREFOGIBWVSI-UHFFFAOYSA-N COc1cc(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(O)cc(OC)cc2C4(C)C)c(O)c1 chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +RWULGBXORXEOAE-UHFFFAOYSA-N COc1cc(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(cc(OC)c(Cl)c2O)C4(C)C)c(O)c1 chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ISSIFKVAYWIMJY-UHFFFAOYSA-N COc1cc(C)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(cc(OC)c(Br)c2O)C4(C)C)c(O)c1 chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +GEBZSLPJNTUGMZ-UHFFFAOYSA-N COc1cc(O)c(-c2cc(O)cc3cc4c(c(O)c23)C(=O)c2c(O)cc(O)cc2C4(C)C)c(C)c1Br chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HOZQUNOKOVVPQA-UHFFFAOYSA-N COc1cc(O)c(-c2cc(O)c(Br)c3cc4c(c(O)c23)C(=O)c2c(O)cc(O)cc2C4(C)C)c(C)c1Br chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CKCJSKDCRKUINT-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(C)(C)c1cc3cc(O)cc(-c4c(O)cc(OC)c(Cl)c4C)c3c(O)c1C2=O chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CIUNWYZFRSOBMM-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(C)(C)c1cc3cc(O)cc(-c4c(O)cc(OC)c(Br)c4C)c3c(O)c1C2=O chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +JOOHUWPQKRXVRC-UHFFFAOYSA-N COc1cc2c(c(O)c1Cl)C(=O)c1c(cc3cc(O)cc(-c4c(O)cc(OC)c(Br)c4C)c3c1O)C2(C)C chembl_34 6.0 ['Fasamycins and derivatives'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SHJXYTKJNPPAHC-UHFFFAOYSA-N CCC(c1ccc(O)c(OC)c1)c1cccc(O)c1O chembl_34 3.5 4.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LGYPFYLGAJMCPY-UHFFFAOYSA-N CCC(c1ccc(O)c(OC)c1)c1ccc(OC)cc1O chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BFLYDBJQMZPJGI-RVDMUPIBSA-N COc1cccc(/C=C2\CCc3ccccc3C2=O)c1 chembl_34 7.0 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JXIRGAJZWSNQPZ-XNTDXEJSSA-N O=C(/C=C/c1ccccc1)c1ccc(Nc2nc3ccccc3o2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KJFZOIZSOQBVSE-VGOFMYFVSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Nc2nc3ccccc3o2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BJLOJPWLXAXHNC-VGOFMYFVSA-N O=C(/C=C/c1ccc(Br)cc1)c1ccc(Nc2nc3ccccc3o2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KHHPWTINEBWNNF-OVCLIPMQSA-N COc1ccc(/C=C/C(=O)c2ccc(Nc3nc4ccccc4o3)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NGKKTSDALKKZKJ-VGOFMYFVSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Nc2nc3ccccc3o2)cc1 chembl_34 4.0 acid-fast +XBQNRBJJUZPQBV-CXUHLZMHSA-N CN(C)c1ccc(/C=C/C(=O)c2ccc(Nc3nc4ccccc4o3)cc2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QAVKTQWWMXONJV-NTUHNPAUSA-N COc1ccc(/C=C/C(=O)c2ccc(Nc3nc4ccccc4o3)cc2)cc1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +VKXNWTUEFLZTMD-GXDHUFHOSA-N COc1ccc(/C=C/C(=O)c2ccc(Nc3nc4ccccc4o3)cc2)c(OC)c1OC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +HRQBIAUYKRDYJE-JLHYYAGUSA-N COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(Nc2nc3ccccc3o2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QSPMFSHQWNPIDD-MDWZMJQESA-N COc1cc(/C=C/C(=O)c2ccc(Nc3nc4ccccc4o3)cc2)cc(OC)c1OC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +IVEYGFIFPDKISZ-OUKQBFOZSA-N O=C(/C=C/c1ccccn1)c1ccc(Nc2nc3ccccc3o2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RNJOMTJSTOIISX-BJMVGYQFSA-N O=C(/C=C/c1ccncc1)c1ccc(Nc2nc3ccccc3o2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +NYFSOWXVSVJJIB-VAWYXSNFSA-N O=C(/C=C/c1ccco1)c1ccc(Nc2nc3ccccc3o2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OSTBETQZBDQTDN-PKNBQFBNSA-N O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(Nc2nc3ccccc3o2)cc1 chembl_34 5.0 7.0 acid-fast +BVPVOBMEWCIZNN-SOFGYWHQSA-N O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(Nc2nc3cc(Cl)ccc3o2)cc1 chembl_34 5.0 8.0 acid-fast +WMTLIHZPHICMRF-VQHVLOKHSA-N Cc1ccc2oc(Nc3ccc(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)cc3)nc2c1 chembl_34 5.0 7.0 acid-fast +VSHTZCIJQGHLSO-PKNBQFBNSA-N CC(C)(C)c1ccc2oc(Nc3ccc(C(=O)/C=C/c4ccc([N+](=O)[O-])o4)cc3)nc2c1 chembl_34 5.0 6.0 acid-fast +RQFDMFMCWBQJRQ-SOFGYWHQSA-N O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(Nc2nc3cc([N+](=O)[O-])ccc3o2)cc1 chembl_34 5.0 7.0 acid-fast +UNPCCMNYPTWDGX-CSKARUKUSA-N O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cccc(Nc2nc3ccccc3o2)c1 chembl_34 5.0 7.0 acid-fast +RWATVFGVJJITKI-VQHVLOKHSA-N COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1Nc1nc2ccccc2o1 chembl_34 5.0 7.0 acid-fast +YGOBTBBMSWOIAY-ONNFQVAWSA-N COc1cc(/C=C/C(=O)c2ccc(Nc3nc4cc(Cl)ccc4o3)cc2)cc(OC)c1OC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +ZWHKMYZUPSAJCC-IZZDOVSWSA-N COc1cc(/C=C/C(=O)c2ccc(Nc3nc4cc(C)ccc4o3)cc2)cc(OC)c1OC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +QKXZJBLOWBQNDH-NTUHNPAUSA-N COc1cc(/C=C/C(=O)c2ccc(Nc3nc4cc(C(C)(C)C)ccc4o3)cc2)cc(OC)c1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KYDANJHEGZBZJG-ONNFQVAWSA-N COc1cc(/C=C/C(=O)c2ccc(Nc3nc4cc([N+](=O)[O-])ccc4o3)cc2)cc(OC)c1OC chembl_34 5.0 acid-fast +OFVXEZRNJZUJLF-VAWYXSNFSA-N COc1cc(/C=C/C(=O)c2cccc(Nc3nc4ccccc4o3)c2)cc(OC)c1OC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WOOVLGRFJISEGR-PKNBQFBNSA-N COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1Nc1nc2ccccc2o1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +BTPRTQBGYFRKOB-QPJJXVBHSA-N COc1ccc(OC)c(C(=O)/C=C/c2ccc3nccnc3c2)c1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +WZDUNBGQHZPNHL-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(-c4ccc(O)cc4)nc3c2)CC1c1cccs1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LZZDDKOYYZTLIC-OQSNCLITSA-N CC(=O)/C=C/C(=O)/C(C)=C/C=C/C(C)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C chembl_34 6.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CDPPOXOHMOXLAH-RBKZGGTJSA-N CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1/C(=O)C[C@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C chembl_34 6.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LZZDDKOYYZTLIC-QBLATLRMSA-N CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C chembl_34 7.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LZZDDKOYYZTLIC-OGMVXUOOSA-N CC(=O)/C=C/C(=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C chembl_34 6.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LZZDDKOYYZTLIC-SLXXOZHFSA-N CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C chembl_34 6.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CDPPOXOHMOXLAH-IRQGZCGKSA-N CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C chembl_34 6.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CXOJYPVZDPNKAI-WJBIETBOSA-N C/C(=C\C=C\C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C)c1ccc(C)c(=O)o1 chembl_34 6.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +FXUTZQWZMMBKRZ-FMVWLMIFSA-N CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)/C=C/C=C(\C)c4ccc(C)c(=O)o4)C(=O)C[C@@H]23)C1(C)C chembl_34 6.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +FXUTZQWZMMBKRZ-GGFYILIVSA-N CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)\C=C\C=C(/C)c4ccc(C)c(=O)o4)C(=O)C[C@@H]23)C1(C)C chembl_34 6.0 ['Malabaricane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MEZNYOJZJDVMDL-BMGFMOJCSA-N COC(=O)NNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +SAZBWDXSWCVYFF-CQGRAUQJSA-N CCOC(=O)NNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 6.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +KGMANMKGZOZVMZ-WUYRWYIMSA-N CC(=O)NNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 6.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +PKAVWJVVPWIDBN-MWEKWABDSA-N CCC(=O)NNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +OZKJGUYZSGWDAX-VAKVXJORSA-N CC(C)C(=O)NNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +FVWQQUJLVADMHF-RTXXNRLKSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NNC(=O)c1ccccc1 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +FSKXVEUKJLXJJL-DBDSFRJSSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NNC(=O)c1ccc(Cl)cc1 chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +XURYZVYLBJOZJR-BJMVNVGKSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NNC(=O)OC)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +GUQXRSOBFRTEEM-ZXPSHGFWSA-N COC(=O)NNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)CN)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 6.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +ZUOWTVANZZWHDN-UFHFNQTPSA-N COC(=O)NNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)CCN)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +KIWADRSMAMCBOY-QPMXKXCISA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NNC(C)=O)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +SIMCYGWJOMHPFY-HXGOAWHLSA-N CC(=O)NNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC(=O)CN)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2 chembl_34 6.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +UYEDTWJARBDTJV-KOWVPUTMSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCC(O)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +YPEQBALZHRZMRP-FAYSAQIWSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(CCO)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +LRMKWMUQRMGEEB-HVULNHACSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)N1CCN(CCO)CC1 chembl_34 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +YCXMVDDRCQDGTL-VKTYGPLQSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)N1CCN(CCO)CC1 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +UAHWLXPMWZLQHM-NARCQBAASA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)COCCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)N1CCN(CCO)CC1 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +HZJUZQQYQUOKNM-SCOHPKCVSA-N CNCCOCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(CCO)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +YHLGMUCTXUEQEM-NINCMNNFSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(CCCO)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +YZSAGWIQPKAVHI-IWEQHODJSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(CC(C)(C)O)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +ASQRFNDMRGVKJS-IWEQHODJSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(C(C)(C)CO)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +BKUCDQBILLTIMF-LFWUAJJWSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(CC(O)CO)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +FMKUYBUTTJCSQH-ITAKBVIUSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(CC(C)(O)CO)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +WSIRSXBFFQSUID-KMKAKWOLSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(CCOC)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +IUJMVWHXEPFAPX-IKMAHFDMSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(CCN(C)C)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +HCOVGERVJICNQK-KMKAKWOLSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(CCS(C)(=O)=O)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +VNADLCJOFHDVCM-FGBMJZRISA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(C(C)=O)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +BJCLYXCGYIDZDS-KEHYSAAKSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(C(=O)COCCOC)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +HXHSAAQSWJBDIV-RNYQKIIHSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N4CCN(C(=O)c5ccncn5)CC4)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +NNNOSNDTDKNUPR-ZOVSSCDCSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCO)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +UWPLQLIGSQELMC-FGVCNUHRSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCCO)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +GTSOKBPOZLBHSO-KYIVCYBZSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N(C)CCO)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +AUEPREDRDKDFNU-HHCFHWGRSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)N(C)CCCO)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +XNEOQJZTBZIBQA-ZLRZBAKTSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +MPMRQJLUFYXOQK-BNSLKOTFSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCCN(C)C)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +IWVCTQWGZJNXPH-KYIOBKPHSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCO chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +NQUYPEZRQIVGCC-SWFWEFLOSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCCO chembl_34 6.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +WPQPJRGLSGRIQS-KYIVCYBZSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCN(C)C chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +OLQUEKRXHZEGSG-HHCFHWGRSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCCN(C)C chembl_34 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +HLVUZLSZWMUSLG-HDSFDOCTSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCN chembl_34 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +SNQIKMNEPLPCSJ-HDSFDOCTSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCO chembl_34 5.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +PABWQRLAVUEQGD-QSCOBAANSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCN(C)C chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +GFQBCRMVLLRMOH-ZOVSSCDCSA-N CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN)[C@H](C2)O3)O[C@H](C)[C@H]1O chembl_34 7.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +NYYKOYWZQHNTFA-KYIOBKPHSA-N C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCN chembl_34 7.5 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +MRBIRZRJWWGIGH-UHFFFAOYSA-N COCc1cc(C)cc2c1Oc1ccc(C)cc1C2 chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +NFLXOLFVSCCVDT-UHFFFAOYSA-N Cc1ccc(O)c(COCc2cc(C)cc3c2Oc2ccc(C)cc2C3)c1 chembl_34 4.0 [] [] [] gram-positive +KPQIZMFXGIYMKK-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)Nc1nn(-c3ccccc3)c(O)c1C2c1ccccc1Cl chembl_34, spark 5.25 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HIXBPQUCMLCCIA-UHFFFAOYSA-N CC1(C)CC(=O)C2C(=Nc3nn(-c4ccccc4)c(O)c3C2c2ccccc2Cl)C1 chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WJFADFOFCRGJHM-GOSISDBHSA-N O=C(NO)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(Br)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KRTQAMVVMIQMHD-UHFFFAOYSA-N O=CN1CCc2cc(S(=O)(=O)N3CCN(c4cc(F)cc(C(F)(F)F)c4)CC3)ccc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PNGRQONOEXJDTK-UHFFFAOYSA-N O=CN1CCc2cc(S(=O)(=O)N3CCN(c4cc(Cl)cc(C(F)(F)F)c4)CC3)ccc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YNBLMVJKYWHKRJ-UHFFFAOYSA-N O=C(CCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)cc1)NO chembl_34 4.0 [] [] [] gram-negative +QWNMUSOOXWIGBO-ZXWBJBKDSA-N N=C(N)NC[C@H]1OC(O[C@H]2C(NC(=O)[C@H](O)CCN)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +KEMLLGZDDSQPGI-FEPCMYDKSA-N N=C(N)NC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O chembl_34 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +OYQITAVARUCGAB-UWXQCODUSA-N CCCCCCN1C(=N)N(CC(=O)Nc2cccc(NC(=O)CN3C[C@H](Cc4ccccc4)N(CCCCCC)C3=N)c2)C[C@@H]1Cc1ccccc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +WIRHSKICDCTUTD-UHFFFAOYSA-N Cl.N=C(N)NCCCNC(=O)C(=O)c1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IQCAPCZPKLBSGM-UHFFFAOYSA-N Cl.N=C(N)NCCCNC(=O)C(=O)c1cc(Cl)ccc1NC(=O)c1ccc2ccccc2c1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YFXBFCRKQJXXAA-UHFFFAOYSA-N COC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=N)N)NC(=O)C(=O)c1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1.Cl.Cl chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZLLDUXGJNBDRAT-UHFFFAOYSA-N COC(=O)C(CCCCNC(=N)N)NC(=O)C(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1.Cl chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BQTZYROIVHSIKB-UHFFFAOYSA-N COC(=O)C(CCCCNC(=N)N)NC(=O)C(=O)c1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1.Cl chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OYOOUWNZWAJMIJ-UHFFFAOYSA-N N=C(N)NCCNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PECPZLVXBPEOBV-UHFFFAOYSA-N N=C(N)Nc1nnc2nccn2n1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +LMQZSZOWGATGAH-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Cl)c1-c1nc(N)nc2c1c(C)nn2-c1ccccc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CJLZNPIFPINTGZ-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Cl)c1-c1nc(N)nc2c1c(C)nn2-c1ccc(S(=O)(=O)O)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IAZUXLOIRZCALS-UHFFFAOYSA-N Cc1ccc(-n2nc(C)c3c(-c4c(C)nn(-c5ccccc5)c4Cl)nc(N)nc32)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MXLVSTAYRFVNJJ-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(Cl)c1-c1nc(N)nc2c1c(C)nn2-c1cccc(Cl)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HKFNBYBNNZJBGN-UHFFFAOYSA-N COc1ccc(C2C(C(C)=O)=C(C)Nc3nc(N)[nH]c(=O)c32)cc1OC chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +DNXWJGMAZPHEGL-RGVLZGJSSA-N N=C(N)N/N=C/c1ccc(C#Cc2ccc(Cl)cc2)cc1 chembl_34 7.0 7.0 gram-positive +GIBBCANDVXAQIY-HAZZGOGXSA-N Cl.N=C(N)N/N=C/c1ccnc2ccccc12 chembl_34 5.5 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WKHWXZVYODILOE-UHFFFAOYSA-N CCCCCCC(CCCCCC)NC(=O)CCCc1c[nH]c(N)n1 chembl_34 7.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +QTNBMODRHTYSNZ-UHFFFAOYSA-N CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCCc2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CSFHJIABLDYJJQ-UHFFFAOYSA-N CCCCCCCC(NC(=O)CCCc1c[nH]c(N)n1)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ODWXVNBCBMDDRV-LURJTMIESA-N COc1cc(O)c2c(c1C)[C@H](C)C(=O)OC2=O chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KQGTXVAPCPXINU-UHFFFAOYSA-N C[N+](C)(C)CCCNC(=O)C(=O)c1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1.[Cl-] chembl_34 5.0 gram-positive +UGJQUZVAESPXHS-UHFFFAOYSA-N C[N+](C)(C)CCCNC(=O)C(=O)c1cc(Br)ccc1NC(=O)c1ccc2ccccc2c1.[I-] chembl_34 4.0 gram-positive +XDDLVZSUIFHPBM-UHFFFAOYSA-N O=C(Nc1ccc(F)cc1)C(=O)c1ccc2c(c1)c1ccccc1n2Cc1ccc(Cl)cc1 chembl_34 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +DYEOLAMWQVWASS-XKCSGWQSSA-N C[C@@H]1CC[C@@H](c2ccoc2)N2[C@H]1CC[C@@]1(CS[C@@]3(CC[C@H]4[C@H](C)CC[C@@H](c5ccoc5)N4[C@@H]3O)C1)[C@H]2O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +JPNRPKZJSKJGGZ-KBXPFKKFSA-N CC(=O)NCCC[C@H](NC(=O)[C@H](CCCNC(C)=O)NC(=O)[C@@H](N)CCCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)O)[C@H](O)[C@H]1S[C@@H](n2cc/c(=N/C(N)=O)n(C)c2=O)[C@H](O)[C@H]1O chembl_34 8.0 [] [] [] gram-positive +AXIXUUJFDPQOLQ-UHFFFAOYSA-N FC(F)(F)c1ccc2c(Nc3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)nc2c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JTDOYBMVQOFDCG-UHFFFAOYSA-N FC(F)(F)c1ccc(Nc2cc(C(F)(F)F)nc3cc(C(F)(F)F)ccc23)nc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +WZUNNRFODUCMDU-CZMCAQCFSA-N O=c1cc(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(N[C@H]3CC[C@H](C(F)(F)F)CC3)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RYODTJWRFFACTO-UHFFFAOYSA-N O=c1cc(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(Nc3ccc(C(F)(F)F)cn3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NPILHDIBEBFVPW-UHFFFAOYSA-N Oc1cc(C(F)(F)F)nc2c(OC(F)(F)F)cccc12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VMVVTUMQBKORTA-JTQLQIEISA-N O=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Br)c(Cl)cc2c1=O chembl_34 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SMOFEDMBYKMACJ-JTQLQIEISA-N O=C(C[C@@H]1CCCCN1)Cn1cnc2cc(F)c(F)cc2c1=O chembl_34 4.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LZMOBHASNVDDQN-JTQLQIEISA-N O=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Cl)c(F)cc2c1=O chembl_34 6.0 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WWMQTDIZDJKGNS-JTQLQIEISA-N O=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Cl)c(Cl)cc2c1=O chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GTZINSZEAPOKHX-LBPRGKRZSA-N O=C(C[C@@H]1CCCCN1)Cn1cnc2ccccc2c1=O chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DVJPRUQJTYPQAL-LBPRGKRZSA-N O=C(C[C@@H]1CCCCN1)Cn1cnc2cc(F)ccc2c1=O chembl_34 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HONYSLOSHSFNNF-LBPRGKRZSA-N O=C(C[C@@H]1CCCCN1)Cn1cnc2ccc(F)cc2c1=O chembl_34 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XNDXKHYBYKOBBF-LBPRGKRZSA-N O=C(C[C@@H]1CCCCN1)Cn1cnc2ccc(C(F)(F)F)cc2c1=O chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WRFHBMKYLVSESP-NSHDSACASA-N O=c1c2cc(Cl)c(Br)cc2ncn1CCC[C@@H]1CCCCN1 chembl_34 4.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KLOPTYLMMSXQSM-XQYBNGKDSA-N CCCCCCSSC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NEMKHDOVUYDGRK-JEQKRTJSSA-N CC(C)CCSSC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PCZPLVBXJYUCQM-DDIBBJJLSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSCCC2CCCCC2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GZIKEAYAXJMVII-KPTMXGKYSA-N CC(C)CCCCSSC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KLOPTYLMMSXQSM-BHLLXOEPSA-N CCCCCCSSC[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NEMKHDOVUYDGRK-GDHUNXLASA-N CC(C)CCSSC[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PCZPLVBXJYUCQM-JYZDWTRUSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)CSSCCC2CCCCC2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GZIKEAYAXJMVII-HNXBOBMDSA-N CC(C)CCCCSSC[C@@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VUCCLTLUZQVDLJ-BEEPWDKDSA-N CCCCCCSSC[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VBJKQKOFASOUKB-VEOVVESLSA-N CC(C)CCSSC[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FTPFZVKIFGHMBH-MKPLPZORSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CSSCCC2CCCCC2)NC(=O)CN)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DUDBZHOCBFOBDS-CHUBWYEASA-N CC(C)CCCCSSC[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VUCCLTLUZQVDLJ-QHIPWJIOSA-N CCCCCCSSC[C@@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VBJKQKOFASOUKB-GHEMAOJISA-N CC(C)CCSSC[C@@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FTPFZVKIFGHMBH-UDUWMUOZSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CSSCCC2CCCCC2)NC(=O)CN)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DUDBZHOCBFOBDS-WCZXXTRRSA-N CC(C)CCCCSSC[C@@H](NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O chembl_34 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LWHFRQPFLPVZAS-ZTIQBIJASA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSc2ccc(-c3ccccc3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TYMHYWIRKGVJLX-POEYTLANSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSc2ccc(OC3C=CC=CC3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LWHFRQPFLPVZAS-BLPYWYIRSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)CSSc2ccc(-c3ccccc3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TYMHYWIRKGVJLX-TXZMVKRCSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)CSSc2ccc(OC3C=CC=CC3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NEXWNNMHJDMCIH-FRGJYMBISA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CSSc2ccc(-c3ccccc3)cc2)NC(=O)CN)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WSUCDSYRPQVRLQ-FRGJYMBISA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CSSc2ccc(Oc3ccccc3)cc2)NC(=O)CN)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NEXWNNMHJDMCIH-CQFDDZHJSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CSSc2ccc(-c3ccccc3)cc2)NC(=O)CN)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WSUCDSYRPQVRLQ-CQFDDZHJSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CSSc2ccc(Oc3ccccc3)cc2)NC(=O)CN)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VTLCSPDUFPAILK-GTYPPJKGSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)CSSCc2ccc(-c3ccccc3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AFWOSHWWSWPTHN-GTYPPJKGSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)CSSCc2ccc(Oc3ccccc3)cc2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 5.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UNUQOSDFIXQZQN-ROVREZOWSA-N CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](N)CSSCc2cccc(Cl)c2)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KADOFWZNMWHQLM-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)Nc1nc(N)cc(Cl)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +WEKWOFNMADUEEG-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)Nc1nc(Cl)cc(N2CCNCC2)n1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VNPXLFOUSVMWJD-VBKZILBWSA-N C[C@@H](c1cn(-c2ccccc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +RSXHYLIULYCKPN-ORAYPTAESA-N C[C@@H](c1cn(-c2cccnc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PBGMSPRILLFFFA-KPZWWZAWSA-N C[C@@H](c1cn(-c2cncnc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] fungi +JXGYDAWVNBJPLL-RNODOKPDSA-N C[C@@H](c1cn(-c2ccccc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +WTEWEPZHYCJYEH-RNODOKPDSA-N C[C@@H](c1cn(-c2cccc(F)c2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +PWNIBXJSSNRCKY-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc(F)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +MUHRALFAKRZXPN-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc(Cl)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +KFKOZNFJWMZBIA-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc(Br)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +LZTGPZVWNUMERZ-FKIZINRSSA-N C[C@@H](c1cn(-c2ccc(F)cc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +HGEKTWBNCVSZQI-FKIZINRSSA-N C[C@@H](c1cn(-c2cc(F)ccc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +OLKGTTOITJIUIT-FKIZINRSSA-N C[C@@H](c1cn(-c2c(F)cccc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +BFLWMRCCGYEEFJ-FKIZINRSSA-N C[C@@H](c1cn(-c2ccc(F)c(F)c2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +PJIDZTCMZVZUSQ-FKIZINRSSA-N C[C@@H](c1cn(-c2cc(F)cc(F)c2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +JSKHSDOULWKPNI-PRWKNARSSA-N C[C@@H](c1cn(-c2cc(F)c(F)c(F)c2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +RRDALRHQLDMVDD-WVDJIFEKSA-N C[C@@H](c1cn(-c2c(F)c(F)cc(F)c2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +MJTYFRXZEQXMIA-FKIZINRSSA-N C[C@@H](c1cn(-c2ccc(Cl)cc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +HPPPSWBVBAJIIH-FKIZINRSSA-N C[C@@H](c1cn(-c2ccc(Cl)c(F)c2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +MJHXUYBKIXKBAA-FKIZINRSSA-N C[C@@H](c1cn(-c2ccc(Cl)cc2Cl)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +VFDMWUWBXXGPKW-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc(C(F)(F)F)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +RPZPVJABIYOUOU-LHSJRXKWSA-N C[C@@H](c1cn(-c2ccc(C#N)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 fungi +SGFJWSNMRLYRKD-RCDICMHDSA-N CC(=O)c1ccc(-n2cc([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +UVCJLQCRXVMMEZ-LHSJRXKWSA-N C[C@@H](c1cn(-c2ccc(S(C)(=O)=O)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] ['Alkaloids'] fungi +GTOWUAWSYVSBCS-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc([N+](=O)[O-])cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 fungi +LNZJWGBGGJTFBG-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc(O)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +CUSHEGVWEMZUBF-YEJXKQKISA-N C[C@@H](c1cn(-c2ccc(OC(F)F)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +IHEYCBGSAZUCKO-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc(OC(F)(F)F)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +UZUUQDYRBHYMPN-LHSJRXKWSA-N C[C@@H](c1cn(-c2ccc(OCC(F)(F)F)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +CTLPEOUJQMEDSO-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc(OCC(F)(F)F)nc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +RILSEGUIZIWPBS-BXKMTCNYSA-N CCCCOc1ccc(-n2cc([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +MJPMEAXTPXHKOC-AFMDSPMNSA-N CCCCCCOc1ccc(-n2cc([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +FHLVOQVXNLBCML-RCDICMHDSA-N C[C@@H](c1cn(-c2ccc(OCC(F)(F)C(F)F)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +MQXTXODUFNBTOM-LHSJRXKWSA-N C[C@@H](c1cn(-c2ccc(OCC(F)(F)C(F)(F)F)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +PKIJEGZGWLGBOY-XRHLQHRESA-N C[C@@H](c1cn(-c2ccc(OCc3ccc(F)cc3)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +UZMZBARYNWYLHX-XRHLQHRESA-N C[C@@H](c1cn(-c2ccc(OCc3ccc(Cl)cc3)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +QMZUEFIVJHJJAO-HMILPKGGSA-N C[C@@H](c1cn(-c2ccc(OCc3ccc(C#N)cc3)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 fungi +UYQFONCHIBGANK-XRHLQHRESA-N C[C@@H](c1cn(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +VJCVCEHGIMSDEQ-XRHLQHRESA-N C[C@@H](c1cn(-c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +YDZDVRRRZMEFHT-JCOAXYOVSA-N C[C@@H](c1cn(-c2ccc(OCc3ccc(C(C)(C)C)cc3)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.5 [] [] ['Alkaloids'] fungi +RVHLBGSOLCILQD-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc(Cl)cc2)nn1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +LVAAITCUJPKYPH-FKIZINRSSA-N C[C@@H](c1cn(-c2ccc(Cl)cc2F)nn1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +XNROAVVXGUVHQO-RNODOKPDSA-N C[C@@H](c1cn(-c2ccc(OC(F)(F)F)cc2)nn1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +QEEBXPXPYKOARL-UHFFFAOYSA-N O=C(O)c1nccn1Cc1ccccc1 chembl_34 4.5 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PFUPRYABWLCBQF-UHFFFAOYSA-N COc1ccc(Cn2ccnc2C(=O)O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VNCFILBKRNHAAT-UHFFFAOYSA-N N#Cc1ccc(Cn2ccnc2C(=O)O)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +LQWOJDRXMAFUSC-UHFFFAOYSA-N O=C(O)c1nccn1Cc1cc(Br)cc(Br)c1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CCCXBVCIZGOYTQ-UHFFFAOYSA-N C=CCCn1ccnc1C(=O)O chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +IGFKMGCIUSIHQI-UHFFFAOYSA-N O=C(O)c1nccn1Cc1cc(Br)cs1 chembl_34 4.5 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LLGCUNZOZLGRNP-UHFFFAOYSA-N O=C(O)c1nccn1Cc1ccc(O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WVXHODHRLMZBQS-UHFFFAOYSA-N NCc1ccc(Cn2ccnc2C(=O)O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JZQNZUGEXAGUEK-UHFFFAOYSA-N O=C(O)c1nccn1Cc1ccncc1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +OZXTVHKXZAJDAA-UHFFFAOYSA-N Nc1nc2c(Cn3ccnc3C(=O)O)cccc2s1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KKHWONYZFGWILM-UHFFFAOYSA-N C=CCCn1c(C)cnc1C(=O)O chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XEZPQNRXMLVHHC-UHFFFAOYSA-N Cc1cnc(C(=O)O)n1Cc1ccccc1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GHOTUGPXTBJWOS-UHFFFAOYSA-N O=C(O)c1ncc(-c2ccccc2)n1Cc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +AKDVYGWISHGCBY-UHFFFAOYSA-N Nc1nc2ccc(Cn3ccnc3C(=O)O)cc2s1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +GKCGZLAXJLXSCN-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(F)cc2)n1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +IUBIUOFPWZSBMU-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc(F)c2)n1 chembl_34 7.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HAPAUTSWUJUYGK-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2F)n1 chembl_34 8.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KIMWBVIEWDGTGU-UHFFFAOYSA-N COc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +RCKJQWWERPAMGK-UHFFFAOYSA-N CCn1ccc2c3c(N)nc(N)nc3ccc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +WUXYXUSWMVGGNN-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3Cc2cccs2)n1 chembl_34 8.0 6.0 [] [] ['Alkaloids'] gram-positive +JIJSTKPMXQLZCA-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc(C(=O)N3CCOCC3)c2)n1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IXQILHDSBRDRBV-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(C(=O)N3CCOCC3)cc2)n1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RNGXLRHFGAXPEE-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3Cc2nnc(-c3ccc(C(F)(F)F)cc3)o2)n1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +OZDCPPKGIIYGDR-JKVSMJAESA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N)=O chembl_34 6.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XFWNZEVXXRVRPV-QWAFLROSSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCNC/C=C/CNCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HKSIJFPILGFPDG-GAQAHWELSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C chembl_34 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FJSWATLMIDRJGU-XJECFCTMSA-N CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN)CCCCNC/C=C/CNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BOOAKFXEDBNYPM-XJECFCTMSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCCNC/C=C/CNCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SZTSANXQXKBXCD-XJECFCTMSA-N CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCCNC/C=C/CNCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C chembl_34 5.0 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ZWBHMBRQPBLCIM-VXKREKTOSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CDALPMCEDGGNRW-LGGSEUERSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCNC/C=C/CNCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ORNVEGLGLBCNDL-IABLKXDOSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OJVDFUONFIPURP-LNWIGCDWSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)[C@@H](C)CC)CCCCNC/C=C/CNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IZSYRMKXCMZAFD-LNWIGCDWSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCNC/C=C/CNCCCC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VYLUJPSLCROHHO-IJJRSSDASA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)C chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KOADCSDXAWWFTO-MMJLXJERSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC/C=C/CNCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TVGIJJJZPGFVFG-MMJLXJERSA-N CC(C)[C@H](N)C(=O)N[C@H]1CCCCNC/C=C/CNCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ICWOIOXVGNHXBA-DAGYDICNSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNCc2ccccc2CNCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O chembl_34 5.5 5.0 ['Cyclic peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FBMFHTVKTJGTAW-DAGYDICNSA-N CC(C)[C@H](N)C(=O)N[C@H]1CCCCNCc2ccccc2CNCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KHCHNEFOBMVPIN-VXQIUBSWSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNCC#CCNCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O chembl_34 5.5 5.0 gram-positive +PPGIIERGCQVIKK-VXQIUBSWSA-N CC(C)[C@H](N)C(=O)N[C@H]1CCCCNCC#CCNCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 5.0 gram-positive +NCFTXMQPRQZFMZ-WERGMSTESA-M CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.[Na+] chembl_34 5.5 6.0 gram-negative +LACGSKXGRSTBKT-ZOPNQXNNSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +ZVGZOFBTFYZRHT-JESIDZHFSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +BATOOQIMUQFRHZ-RYICAFHUSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HJLSLVBHFSCFFL-BUDCUMEDSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 chembl_34 5.0 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MPZAPWIPIGEYCW-LSHDDWBOSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O chembl_34 5.0 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HLZOGHWTLMTKFV-IMPHXENQSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O chembl_34 5.0 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +DLMRNCHZQBERCN-LMAIDTCZSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MTHWFXLGZMUTKD-IURAFAQNSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O chembl_34 5.0 4.5 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ORGACXQQGSUKMI-FVEDRCOSSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UBKNINFKJVFUNV-UNHORJANSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +CYBKIGHBHKFDFB-PRBUSYGRSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 chembl_34 5.0 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XRFDPBYHHHKFIE-MENCHSDRSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OTESAOXCVYERTB-MQKBMVAVSA-N NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +DWZOUCKBYDHFNB-CXXLNPPRSA-N NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VOCAOYIWROWDLC-LMAIDTCZSA-N N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)O chembl_34 5.0 4.5 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BXUMSNFJPYYQIU-LMAIDTCZSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1 chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XQKZSFSLOAHCNC-IURAFAQNSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 5.0 4.5 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QDTSNGSKNRGSGF-IURAFAQNSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O chembl_34 5.0 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YNRGCRJKALYRMU-ZOPNQXNNSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WWGKTIDWJLXXDV-JESIDZHFSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DSRPOHOQBMYNKK-RYICAFHUSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.5 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JEGLTANBIQRUED-BUDCUMEDSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.5 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RGEOUPBSUAFMNT-LSHDDWBOSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.5 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WEYREJPQPPJIMY-IMPHXENQSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.5 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HEBCCJHHJLJQEG-LMAIDTCZSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.5 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XPFWGJWXUCTSKQ-IURAFAQNSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 6.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SBICPHCMNWDUHK-FVEDRCOSSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OJWWITDWMUYXRV-UNHORJANSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MFGDDVBNBOSLOM-PRBUSYGRSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FHSITVNIMGHOQC-MENCHSDRSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.5 4.5 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WCOCYCGERMOBDF-MQKBMVAVSA-N NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +TYKGETSOEVAEKM-CXXLNPPRSA-N NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JHCWVMWYJUWMRM-LMAIDTCZSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DLANNGCWFSECMK-IURAFAQNSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZCXSATMWSZHPQW-BOVVMFHJSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PWUOOJVYZQILBG-UHFFFAOYSA-N O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-] chembl_34 6.0 gram-positive +XYLJZCJSMQFMJJ-UHFFFAOYSA-N O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Br-] chembl_34 6.0 gram-positive +WUIMWDFRQLOFSG-UHFFFAOYSA-N Cc1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Cl-] chembl_34 6.0 gram-positive +BLHZNNPOBAIPAQ-UHFFFAOYSA-N Cc1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Br-] chembl_34 7.0 gram-positive +ZXAOANRXTSMAFF-UHFFFAOYSA-N O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccc(Br)cc43)c21.[Br-] chembl_34 7.0 gram-positive +RFQUFTAVDLGWMA-UHFFFAOYSA-N O=C(O)c1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Br-] chembl_34 5.0 gram-positive +GAJBOXKGXQZDAX-UHFFFAOYSA-N NC(=O)c1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Br-] chembl_34 4.0 gram-positive +QVJOBFNCVAHACZ-UHFFFAOYSA-N CCCCNC(=O)c1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Br-] chembl_34 5.0 gram-positive +HTLWDYLRLIWLQX-UHFFFAOYSA-N O=C(Nc1cccc2ccccc12)c1ccc2[nH]c3c4[n+](ccc3c2c1)-c1ccccc1C4=O.[Br-] chembl_34 7.0 gram-positive +JMJRDPYMIDEDDM-UHFFFAOYSA-N O=C1CN=C(c2ccccc2Br)c2cc(F)ccc2N1CCCn1nnc(-c2ccc(Cl)cc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OHEVFXREOTXUEU-UHFFFAOYSA-N O=C1CN=C(c2ccccc2Br)c2cc(F)ccc2N1CCCn1nnc(-c2ccccc2Cl)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LBGKKRWRUJPJGP-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +WVCMLZGUWMMENJ-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +OSLNUEYHTRRWEB-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ARUJETXJHWWACK-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ASHCBWDHOHAQBI-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +AHARHHFJZCWJOD-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCC(OC)CC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HWWMSLKXLDQTGI-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BORNRKOHHDKXOG-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZNOGPUBMHRWCLO-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)NC2CCC(F)(F)CC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LUTFNOSMPWQWMM-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)NC2CCOCC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UCOSGIMQUYHLCY-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QDZQHQDRQQWTQD-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +PSXCMQLQWPTZKK-UHFFFAOYSA-N CCCCNS(=O)(=O)c1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OC)cc1 chembl_34 7.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +BDZGMZBJXCQHHE-UHFFFAOYSA-N COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +WLOVLRUPHVPPGG-UHFFFAOYSA-N CCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OC)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +YFQUSJCDORNXHA-UHFFFAOYSA-N CCCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +UCALGXNMVQJQGO-UHFFFAOYSA-N O=C(NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)OCC(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MFUPUODNGZTGTQ-UHFFFAOYSA-N O=C(Nc1sccc1C(=O)Nc1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FMPUVQISHJVXTC-UHFFFAOYSA-N Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FPWFNUZWYKNSEP-UHFFFAOYSA-N CC(C)OC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 chembl_34 6.0 [] [] [] acid-fast +GIHZXUFHZDVACK-UHFFFAOYSA-N CCCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FXRGBJDDMWGNFI-UHFFFAOYSA-N O=C(NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WFIYCVUPCIOVSL-UHFFFAOYSA-N Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DGMVTWMUIVCNPC-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCC2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +ALYSOVGOWOQCQR-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 chembl_34 8.0 [] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +IOWNHCRMHWQBET-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 chembl_34 8.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +KQWDPQHXOBPPOA-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCC(OC)CC2)cc1 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +KYNKGUXDWKJUDN-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +FOSLRCOVDQZDPJ-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +UHFIIMFBTUVAFS-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +ZWOHUUSIHVCZOF-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 chembl_34 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +PSKAIDIEOFTYLQ-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +GGZAYRKQDVJMBT-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +DHYOJYNITVPYLU-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +DMLOVXWZHMRLKC-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 chembl_34 5.0 acid-fast +DERVPWCGBGBCJQ-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccn2)cc1 chembl_34 6.0 ['Pyridine alkaloids', 'Simple amide alkaloids'] ['Nicotinic acid alkaloids', 'Peptide alkaloids'] ['Alkaloids'] acid-fast +GKHGFNFQDVCKJS-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +FFUVSZKOCCMGPX-UHFFFAOYSA-N CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 chembl_34 7.5 [] [] ['Alkaloids'] acid-fast +DDIGEYGVQXHQTC-GXTWGEPZSA-N CO[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc4ccccc4s3)CS[C@H]12 chembl_34 4.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JNVIQKWBZKRCCF-UHFFFAOYSA-N N=C(NCCCCCCCCNC(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1)NCC1CC1.O=C(O)C(F)(F)F chembl_34 5.5 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RESFHRKUMDQAQM-UHFFFAOYSA-N N=C(NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(N)=O)NCC1CC1.O=C(O)C(F)(F)F chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +HOQILIUACAURFW-UHFFFAOYSA-N N=C(NCCCCCCCCNC(N)=O)NCC1CC1.O=C(O)C(F)(F)F chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +MWQACLUPVULGIO-UHFFFAOYSA-N CNC(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KAZLTFGLMCQWNR-UHFFFAOYSA-N CNC(=O)NCCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HVVXLWCIBDWFCZ-UHFFFAOYSA-N CCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +OCVLXICXJBNYQE-UHFFFAOYSA-N CCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCC)CCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JZSAHRJPPVJSFL-UHFFFAOYSA-N CCCCCCCCN(CCCCCCCC)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ZOMUCWOBUROFII-UHFFFAOYSA-N CCCCCCCCN(CCCCCCCC)C(=O)N(CCCCCCCC)CCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VRALNGOVNJKHGM-UHFFFAOYSA-N CCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JUKIHSQDDVOIIL-UHFFFAOYSA-N CCCCCCCCN(CCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1 chembl_34 6.0 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DATIVXVAKBUTGC-UHFFFAOYSA-N CCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCNC(=N)NCC1CC1)CCCCCCNC(=N)NCC1CC1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QXPSLCVGIINWEI-UHFFFAOYSA-N CCCCCCN(CCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCNC(=N)NCC1CC1 chembl_34 6.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CVUNBDGSCPPQJJ-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCN)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)N chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CNZTWOLVBCXXSN-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCN)C(=O)N(CCCCCCCCN)CCCCCCCCNC(=N)N.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BMMWJZDISGDQFB-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCN)CCCCCCCCN chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QDJKKEMRUUDJJJ-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCN)C(=O)N(CCCCCCCCN)CCCCCCCCN chembl_34 5.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PHJKNNRMVSCGPE-UHFFFAOYSA-N NCCCCCCCCN(CCCCCCCCN)C(=O)N(CCCCCCCCN)CCCCCCCCN chembl_34 5.0 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KCHXGNKKOSTAIW-UHFFFAOYSA-N N=C(N)NCCCCCCN(CCCCCCN)C(=O)N(CCCCCCN)CCCCCCNC(=N)N chembl_34 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +XRRPGWAZPGFFQM-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +VFFCDKVOVGSFKQ-UHFFFAOYSA-N N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +JNAFHEQLIWSPDJ-UHFFFAOYSA-N N=C(NCCCCCCCCNC(=O)NCCCCCCCCNC(=N)NCC1CC1)NCC1CC1 chembl_34 4.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +QVBAZDONZWWGKF-BPSAMJOPSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 4.0 [] [] ['Alkaloids'] gram-positive +TWDSHCWBMKCJOR-KOVWWDFRSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccc(Cl)cc4)CN3C)C3C=CC=C1C23 chembl_34 6.0 5.0 7.0 [] [] ['Alkaloids'] acid-fast +WXKUUJKRCYOZTF-TYDGXPROSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4cccc(C(F)(F)F)c4)CN3C)C3C=CC=C1C23 chembl_34 5.0 6.0 6.0 [] [] ['Alkaloids'] gram-negative +UWKVVQVHZKBNBP-DABKBCNNSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccc(C(F)(F)F)nc4)CN3C)C3C=CC=C1C23 chembl_34 6.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +GXAHLNDRVVPPIF-VSCYGVSHSA-N C/C(=C\C(=O)NC[C@@H]1C[C@@H]2C3C=CC=C4C3C(=CN4C)C[C@H]2N(C)C1)c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AWRJVLFUMDCYLL-UFZRFUSJSA-N CCCN1C[C@H](CSC)C[C@@H]2C3C=CC=C4NC=C(C[C@H]21)C43 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +IGZWBLJISHOZST-HZYJACQASA-N C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2C3C=CC=C4NC=C(C[C@H]21)C43 chembl_34 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +LZOWSJGANJUZFA-SAIXQRQZSA-N CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1CC1=CN(C)C3=CC=CC2C13 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +BFVXJVFHJPURJF-FCDGMGLWSA-N CC[C@@H](CO)NC(=O)[C@@H]1C=C2C3C=CC=C4C3C(=CN4C)C[C@H]2N(C)C1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +ZMNCVNRBJGVTOT-QEJLLGKCSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CN)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VBOXXKOAAIBJAO-QYPZIAMHSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)OC(C)(C)C)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VTBANCBWNPRCKG-NYTVTUIHSA-N CCOC(=O)NC[C@@H]1C[C@@H]2C3C=CC=C4C3C(=CN4C)C[C@H]2N(C)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JIKCXKFSFOPBED-NYTVTUIHSA-N CC(=O)NC[C@@H]1C[C@@H]2C3C=CC=C4C3C(=CN4C)C[C@H]2N(C)C1 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +JFPPPXLGMQAJQB-NXKNWUMXSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GNIZTMZAAFGQTD-BRWJMLCGSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)Cc4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NQNTVJRYUXONHL-BPSAMJOPSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)NCc4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +HOJTZWIHQHBEEQ-MODIBDHSSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNS(=O)(=O)CCc4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XNRUXFDKKGIPLK-COAQEQITSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNCCCc4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +KRPGRYBZKOWBNQ-LOAIEXIYSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)CCc4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +ZNHMOLJKAJXDOF-OOLUEVKGSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)[C@@H](N)Cc4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WWGQWRJYTDDVCA-HJNLFCOVSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +ROCVWGTXIJGVAU-BVTXFGRPSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)CCc4ccc(Cl)cc4)CN3C)C3C=CC=C1C23 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +JPBUSXSJKGTFTQ-BVTXFGRPSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)CCc4ccc(Br)cc4)CN3C)C3C=CC=C1C23 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +NGAINBLIHJATRU-CFEYXQBOSA-N Cc1ccc(/C=C/C(=O)NC[C@@H]2C[C@@H]3C4C=CC=C5C4C(=CN5C)C[C@H]3N(C)C2)cc1 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +ZGLZXOACOKANJH-KOVWWDFRSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccc(F)cc4)CN3C)C3C=CC=C1C23 chembl_34 4.5 4.5 [] [] ['Alkaloids'] gram-positive +VYTRNYZRSMCUHU-KOVWWDFRSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)CN3C)C3C=CC=C1C23 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +KDBRDFZFZAXAMN-WLNDMZQWSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4C(F)(F)F)CN3C)C3C=CC=C1C23 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IYFPBWXDJYFLGO-FQWZVPBVSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccc(Cl)c(C(F)(F)F)c4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +WNPAFWPHUUDBCH-PNPNLPSYSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/C4CCCC4)CN3C)C3C=CC=C1C23 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +BGRCRLKSHNHRDR-VSCYGVSHSA-N C/C(=C\C(=O)NC[C@@H]1C[C@@H]2C3C=CC=C4C3C(=CN4C)C[C@H]2N(C)C1)c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PMKRXBCBZVXYPL-DEJKAJJKSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cc5ccccc5[nH]4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 ['Ergot alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WDKUJULYNSCQAT-CKCCKJHDSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cc5cc(Br)ccc5[nH]4)CN3C)C3C=CC=C1C23 chembl_34 5.0 4.5 ['Ergot alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QIIVQWYRUVRLFP-OZNDSFOVSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4nc5ccccc5[nH]4)CN3C)C3C=CC=C1C23 chembl_34 4.0 ['Ergot alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PKMDROVKQVCHHV-QDJLDKCVSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)C4CC4c4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZTNXSDVZZGQGBQ-KWGMTAOCSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)COc4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OWLOGJWNEPCGES-KWGMTAOCSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)CNc4ccccc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +NARMXQGQEAHIKC-TXEQHIETSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JYDOYNGNNWNHBJ-ZWVXXNKZSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)CCc4ccccc4F)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JGZYAJVZPJTEJI-BVTXFGRPSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)CCc4ccc(F)cc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +FWSYADVDRCVVDT-BVTXFGRPSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)CCc4cccc(Cl)c4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CUJWTKZOLYDGKR-YRNXKWFJSA-N COc1ccccc1CCC(=O)NC[C@@H]1C[C@@H]2C3C=CC=C4C3C(=CN4C)C[C@H]2N(C)C1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +SRUDILNCPDYANP-KOVWWDFRSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccc(Br)cc4)CN3C)C3C=CC=C1C23 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +UVTWASAKMIFYBK-ILEQSKAFSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccc(N(C)C)cc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KEXVYRMWSKHKQZ-ZQKNTQQXSA-N COc1ccc(/C=C/C(=O)NC[C@@H]2C[C@@H]3C4C=CC=C5C4C(=CN5C)C[C@H]3N(C)C2)cc1 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +DEDZJNBWNXIAFC-HJNLFCOVSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/C4CCCCC4)CN3C)C3C=CC=C1C23 chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +DCXQXMJEDPXHEG-MRRIYEIJSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccncc4)CN3C)C3C=CC=C1C23 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +WQEFUXCETVSUMT-ONYWPXTCSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4c[nH]c5ncccc45)CN3C)C3C=CC=C1C23 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DQEHMMIGNRXOJK-VFPSNQSSSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4c[nH]c5ccc(Br)cc45)CN3C)C3C=CC=C1C23 chembl_34 5.0 4.0 ['Ergot alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VOLHXDQRGTYEDN-TYUACUAISA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4csc5ccccc45)CN3C)C3C=CC=C1C23 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JNTUKHYQJLXAJR-WQZPKWQNSA-N C/C(=C\C(=O)NC[C@@H]1C[C@@H]2C3C=CC=C4C3C(=CN4C)C[C@H]2N(C)C1)c1ccccc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +WPWLYUODQLVUJA-FCTCJYPNSA-N C/C(=C\C(=O)NC[C@@H]1C[C@@H]2C3C=CC=C4C3C(=CN4C)C[C@H]2N(C)C1)c1ccc(S(C)(=O)=O)cc1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +NJKYCNNZSGONKG-INWPLKKJSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cn5ccccc5n4)CN3C)C3C=CC=C1C23 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UHZBHNHQMCOJET-RMKNXTFCSA-N CN(C)CCCNC(=O)/C=C/c1ccc(C(F)(F)F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YEPUXXARPUODCV-WLNDMZQWSA-N CN1C=C2C[C@@H]3[C@H](C[C@@H](CNC(=O)/C=C/c4ccc(C(F)(F)F)cc4F)CN3C)C3C=CC=C1C23 chembl_34 4.5 [] [] ['Alkaloids'] gram-positive +WYUGBSZAHFZXDM-ZHACJKMWSA-N O=C(/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O)Nc1ccccc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +KXNZXAMOZZCLSL-VAWYXSNFSA-N Cc1ccccc1NC(=O)/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +GFERVTNYWSEJLK-ZHACJKMWSA-N O=C(/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O)Nc1ccccc1[N+](=O)[O-] chembl_34 5.0 fungi +QDLBVBLKDLOCAE-VAWYXSNFSA-N COc1ccc(NC(=O)/C=C/C(=O)N2CCCC23Cc2ccccc2NC3=O)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +NQSAOIFGBIUCGI-ZHACJKMWSA-N O=C(/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O)Nc1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MGXRMANMCBKKBQ-ZHACJKMWSA-N COc1cccc(NC(=O)/C=C/C(=O)N2CCCC23Cc2ccccc2NC3=O)c1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +FTPMEMJVJWKNTN-CMDGGOBGSA-N O=C(/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O)Nc1ccc(Cl)c(F)c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +BCNHLFBELDOCBZ-ZHACJKMWSA-N O=C(/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O)Nc1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XLGJVPINJRVROR-BUHFOSPRSA-N O=C(/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O)Nc1cccc2ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HDZYNKJWJZXTFP-CMDGGOBGSA-N Cc1cc(C)cc(NC(=O)/C=C/C(=O)N2CCCC23Cc2ccccc2NC3=O)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ASJVTBAFZYLTQT-ZHACJKMWSA-N Cc1cccc(NC(=O)/C=C/C(=O)N2CCCC23Cc2ccccc2NC3=O)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZFRNJCGLFYUPBV-VAWYXSNFSA-N Cc1ccc(NC(=O)/C=C/C(=O)N2CCCC23Cc2ccccc2NC3=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QJNYZBSPUDJSLQ-CMDGGOBGSA-N O=C(/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O)Nc1ccc(Cl)cc1Cl chembl_34 4.0 [] [] ['Alkaloids'] fungi +BSYVOGROFYSRFM-MDZDMXLPSA-N O=C(/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O)Nc1cccc([N+](=O)[O-])c1 chembl_34 5.0 fungi +KHZQBWGDKSRMLX-ZHACJKMWSA-N O=C(/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O)Nc1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MFWCLUAJCNUOHW-VAWYXSNFSA-N COc1ccccc1NC(=O)/C=C/C(=O)N1CCCC12Cc1ccccc1NC2=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +CBMSLKXABLWRGO-CMDGGOBGSA-N COc1cc(NC(=O)/C=C/C(=O)N2CCCC23Cc2ccccc2NC3=O)c(OC)cc1Cl chembl_34 4.5 [] [] ['Alkaloids'] fungi +KCNXRTQIOMBCGI-UHFFFAOYSA-N c1ccc(CC2(Cn3ccnc3)COC(c3noc4c3CCc3ccccc3-4)=N2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YMDAFWXDRDXSKP-UHFFFAOYSA-N c1ccc(CC2(Cn3ccnc3)COC(c3ccc(-c4ccoc4)cc3)=N2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +TYTOACGJVMIXCF-UHFFFAOYSA-N c1ccc(CC2(Cn3ccnc3)COC(c3ccc(-c4ccsc4)cc3)=N2)cc1 chembl_34 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +ZBAUNOPLXDAIQH-UHFFFAOYSA-N Fc1ccccc1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +SUTLPHKRYHSHHV-UHFFFAOYSA-N Fc1cccc(F)c1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SYHRIJYBUCFXIO-UHFFFAOYSA-N Clc1ccccc1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +VCPJPOGDDXIMNI-UHFFFAOYSA-N FC(F)(F)c1ccccc1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SYGDFERNSZDXRM-UHFFFAOYSA-N Fc1cccc(F)c1CC1(Cn2ccnn2)COC(c2ccc(-c3ccsc3)cc2)=N1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PGLGNKLQRKIVSS-UHFFFAOYSA-N Fc1cccc(F)c1CC1(Cn2cncn2)COC(c2ccc(-c3ccsc3)cc2)=N1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +HOAZYIYJBMYUBG-UHFFFAOYSA-N Fc1cccc(F)c1CC1(Cn2cnnn2)COC(c2ccc(-c3ccsc3)cc2)=N1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +SUVSUFLEPFVCHV-UHFFFAOYSA-N c1ccc(CC2(Cn3ccnc3)COC(c3cc4ccccc4o3)=N2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AMJPBQALXFKJCH-UHFFFAOYSA-N c1ccc(CC2(Cn3ccnc3)COC(c3ccc4ccccc4c3)=N2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +XJOIEIKYQXVSLL-UHFFFAOYSA-N c1ccc(CC2(Cn3ccnc3)COC(c3cc4ccccc4s3)=N2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +CHQFRZCNIWWJQO-UHFFFAOYSA-N Brc1ccc(C2=NC(Cc3ccccc3)(Cn3ccnc3)CO2)cc1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +XBILFZUPSOSDLP-UHFFFAOYSA-N c1ccc(CC2(Cn3ccnc3)COC(c3cc(-c4ccccc4)on3)=N2)cc1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +QUFUTPKFPKIXLC-UHFFFAOYSA-N Fc1cccc(CC2(Cn3ccnc3)COC(c3ccc(-c4ccsc4)cc3)=N2)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MGHVZLFRFYZLTB-UHFFFAOYSA-N Fc1ccc(CC2(Cn3ccnc3)COC(c3ccc(-c4ccsc4)cc3)=N2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CEWIJCCAAQJBRZ-VULFUBBASA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C=C3CCC3)cc2)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +JCELNKOFLHFDDB-LQKURTRISA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +AZAGSFQNIZNDHK-KBVAKVRCSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3ccc4ccccc4c3)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SKKNLZKJYKWZGX-WKULSOCRSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3cc4ccccc4s3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RFJNQOJLRVWHGT-WKULSOCRSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WJAMUZGSNJLNAS-MZJWZYIUSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MJIFWPREOPZXOH-MZJWZYIUSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3ccccn3)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +QMOBODIKMUMYEV-LQKURTRISA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3ccccc3C)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NUNWUUZRXDIYHV-LQKURTRISA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3cccc(C)c3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GWMICIBUHHNIEK-LQKURTRISA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3ccc(C)cc3)cc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GBPWLMZYZHJGCW-JFLMPSFJSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DLCXLMBBIUPAQS-VULFUBBASA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3cccn3C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +YTRKEEOOZTYIDT-DHRITJCHSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3ccsc3)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +LMYNFDCDNLAEKO-DHRITJCHSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3ccoc3)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +PXOUHMIQGUSISI-DHRITJCHSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3cccs3)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +WQBDWYBPSLANAR-DHRITJCHSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(-c3ccco3)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +YSGSIWKDCRRXQR-LWWXDEAMSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(/C=C/CC(C)C)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QVCJHGOWKGZWCR-NPMUIXDWSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(/C=C/C3CCCCC3)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BDZQGMUCVRUJKJ-NPMUIXDWSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(/C=C/c3ccccc3)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZKDVCBABAKOHOM-DRODSASKSA-N CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCNCCCCNCCCN chembl_34 5.0 ['Lipopeptides', 'Polyamines'] ['Oligopeptides', 'Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +QSDYQGFAKRIXKL-BHBHXYCSSA-N CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCNCCCCNCCCN chembl_34 5.0 ['Lipopeptides', 'Polyamines'] ['Oligopeptides', 'Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +NLLDAIRUXYYQHI-RDPZKNQHSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 6.5 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NMEMXUFUEJODFW-ZHGSGXHFSA-N C[C@H](O)[C@H]1C(=O)N2C(C(=O)NCCCC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@@H](C)[C@H]12 chembl_34 5.5 5.0 ['Cyclic peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UDPMBPQDRCJCRP-NQVUJWKYSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O chembl_34 5.0 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HOICWEXVVBIEFV-KEEVHDRGSA-N C[C@@H](O)[C@H](N)C(=O)N(CCCCCCn1cnc2cc(Br)c(Cl)cc2c1=O)Cc1cccc(-c2ccc3c(c2)CNC3=O)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +KDWXWAGYKOCBHR-ISCRSJHHSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccccc2)c1 chembl_34 4.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZYFJIAPGOHYCRC-FQPFMHBPSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3ccccc3c2)c1 chembl_34 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DRNUYUCRDJCTBF-RXWQXRMOSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3[nH]ccc3c2)c1 chembl_34 4.0 4.5 [] [] ['Alkaloids'] gram-negative +QHPSFBDUEOVXLM-ISCRSJHHSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccccc2)c1 chembl_34 4.0 5.0 [] [] [] gram-negative +GYEWQHCHICNRTG-ISCRSJHHSA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(F)cc2c1=O)c1cccc(-c2ccccc2)c1 chembl_34 4.0 4.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SABQLCWKFOYIEK-OGPKSRJFSA-N CN[C@H](C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(F)cc2c1=O)c1cccc(-c2ccccc2)c1)[C@@H](C)O chembl_34 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MITSAJKYFZWXSM-YDZMPMGISA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +ILELKUIEOXCUBY-YDZMPMGISA-N C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc(Cl)cc2)c1 chembl_34 5.0 5.0 [] [] [] gram-positive +KBYUYCGWYDCION-LBEKAKSKSA-N C[C@@H](O)[C@H](N)C(=O)N(CCC(=O)NCCn1cnc2cc(Br)c(Cl)cc2c1=O)Cc1cccc(-c2ccc3c(c2)CNC3=O)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +JYDNXTLQCHTASP-QTEAWJPNSA-N C[C@@H](O)[C@H](N)C(=O)N(CCCC(=O)NCCn1cnc2cc(Br)c(Cl)cc2c1=O)Cc1cccc(-c2ccc3c(c2)CNC3=O)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YXMAQAPNMNRQQB-OTYXRUKQSA-N C[C@@H](O)[C@H](N)C(=O)NCC=CCn1cnc2cc(Cl)c(Cl)cc2c1=O chembl_34 4.0 4.0 [] [] [] gram-positive +VPVCGRQVULHRFW-UHFFFAOYSA-N CCOc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CIQANLFBOSNQNE-UHFFFAOYSA-N CCCOc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SVTWCWCEWVMCJH-UHFFFAOYSA-N CCCCOc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XWKNFNXIWSZCKN-UHFFFAOYSA-N CCCCCOc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QYTYORMNXNLUGU-UHFFFAOYSA-N CCCCCCOc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NYZHURQYXPJNFS-UHFFFAOYSA-N CCCCCCCCCCCCOc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MDXYUFZLNMNNTI-UHFFFAOYSA-N C=CCOc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 7.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IYXGFNOIYHSQIH-UHFFFAOYSA-N CC(C)=CCOc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HFDATJAAPNPQCQ-UHFFFAOYSA-N Sc1nnc(Cn2c3ccccc3c3c(OCC4CC4)cccc32)o1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WJKZTBWIIRZOPH-UHFFFAOYSA-N Sc1nnc(Cn2c3ccccc3c3c(OCC4CCCC4)cccc32)o1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AYUXICRYMOILKN-UHFFFAOYSA-N Sc1nnc(Cn2c3ccccc3c3c(OCC4CCCCC4)cccc32)o1 chembl_34 5.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GUTHZGSTEYDOPO-UHFFFAOYSA-N Sc1nnc(Cn2c3ccccc3c3c(OCCN4CCOCC4)cccc32)o1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKZGOYOFJBMNJT-UHFFFAOYSA-N CCN(CC)CCOc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XOPWTLYQCAKENR-UHFFFAOYSA-N Fc1ccc(COc2cccc3c2c2ccccc2n3Cc2nnc(S)o2)cc1 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZDMLPPRHWQBDE-UHFFFAOYSA-N Fc1cccc(COc2cccc3c2c2ccccc2n3Cc2nnc(S)o2)c1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NPISNZPRTJAQRM-UHFFFAOYSA-N Fc1ccc(COc2cccc3c2c2ccccc2n3Cc2nnc(S)o2)c(F)c1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WSQNQCAJXFHSRA-UHFFFAOYSA-N Fc1ccccc1COc1cccc2c1c1ccccc1n2Cc1nnc(S)o1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BYFLOICHAJKSQS-UHFFFAOYSA-N Sc1nnc(Cn2c3ccccc3c3c(OCc4ccc(Cl)cc4)cccc32)o1 chembl_34 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SDNHYYUVHJEHCD-UHFFFAOYSA-N Sc1nnc(COc2cccc3[nH]c4ccccc4c23)o1 chembl_34 4.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XNGPJEPKSBWUDU-UHFFFAOYSA-N CCn1c2ccccc2c2c(OCc3nnc(S)o3)cccc21 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HQHNRVFRPVPCFL-UHFFFAOYSA-N C=CCn1c2ccccc2c2c(OCc3nnc(S)o3)cccc21 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QGWHPQFBPRJTDY-UHFFFAOYSA-N Sc1nnc(COc2cccc3c2c2ccccc2n3CC2CC2)o1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XMKQEKQRQKZCNJ-UHFFFAOYSA-N Sc1nnc(COc2cccc3c2c2ccccc2n3CC2CCCC2)o1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PSDQTJRTYVOBAL-UHFFFAOYSA-N Sc1nnc(COc2cccc3c2c2ccccc2n3CC2CCCCC2)o1 chembl_34 5.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FCFBPROFTTYELW-UHFFFAOYSA-N Sc1nnc(COc2cccc3c2c2ccccc2n3Cc2nnc(S)o2)o1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SYTHVYULCKWVOO-UHFFFAOYSA-N Clc1cnc(COc2cccc3[nH]c4ccccc4c23)s1 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GHBWBQAODPCIMI-UHFFFAOYSA-N c1ccc2c(c1)[nH]c1cccc(OCc3nnn[nH]3)c12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZTNYFDVMRMCYLS-UHFFFAOYSA-N CCn1c2ccccc2c2c(OCc3nnn[nH]3)cccc21 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PQMOIHGRUNZCIJ-UHFFFAOYSA-N C=CCn1c2ccccc2c2c(OCc3nnn[nH]3)cccc21 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FQWNFGMOYWMYES-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCc3nnn[nH]3)cccc21 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BKXDGEVVUJECCC-UHFFFAOYSA-N CCn1c2ccccc2c2nnc(SCc3nnc(S)o3)nc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IRQMTGCMUYMYHT-UHFFFAOYSA-N CCSc1nnc2c3ccccc3n(Cc3nnc(S)o3)c2n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +GYHFWFLJHFVGRM-UHFFFAOYSA-N C=CCSc1nnc2c3ccccc3n(Cc3nnc(S)o3)c2n1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +VXQZZXGWWAVTIL-UHFFFAOYSA-N O=C(c1cc(C(F)(F)F)n[nH]1)c1cc(F)c(F)cc1O chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OMKFFEXYOJUWFR-UHFFFAOYSA-N O=C(c1cc(C(F)(F)F)n[nH]1)c1cc(Cl)c(F)cc1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KGLOBAJOSOFCCJ-UHFFFAOYSA-N Cc1cc(C(=O)c2cc(C(F)(F)F)n[nH]2)c(O)cc1F chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VEPLVXJXVFZPFD-UHFFFAOYSA-N O=C(c1cc(C(F)(F)F)n[nH]1)c1cc(Cl)c(Cl)cc1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +UJNOAXDQLTUASY-UHFFFAOYSA-N N#Cc1cc(C(=O)c2cc(Cl)cc(Cl)c2O)[nH]n1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ROSFOSACTSVUJC-UHFFFAOYSA-N N#Cc1cc(C(=O)c2cc(Cl)c(F)cc2O)[nH]n1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YKRUWPOPWZLJIE-UHFFFAOYSA-N Cc1cc(C(=O)c2cc(C#N)n[nH]2)c(O)cc1F chembl_34 6.0 gram-positive +XTPYKTMUWMXBMC-UHFFFAOYSA-N N#Cc1cc(C(=O)c2cc(Cl)c(Cl)cc2O)[nH]n1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ROPXYMXJSSBAEU-UHFFFAOYSA-N N#Cc1n[nH]c2c(=O)c3ccccc3sc12 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +DUMVXDHXNKIIBL-UHFFFAOYSA-N N#Cc1n[nH]c2c(=O)c3c(O)c(Cl)cc(Cl)c3sc12 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YPDTZYKZYWZTRB-UHFFFAOYSA-N O=c1c2[nH]nc(C(F)(F)F)c2sc2c(Cl)cc(Cl)c(O)c12 chembl_34 6.0 [] [] [] gram-positive +LWZHVCLGXYZVOV-UHFFFAOYSA-N O=C1c2[nH]nc(C(F)(F)F)c2S(=O)(=O)c2c(Cl)cc(Cl)c(O)c21 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BZXHDOVXUQKQRV-UHFFFAOYSA-N N#Cc1n[nH]c2c(=O)c3c(O)c(Cl)cc(Cl)c3oc12 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +WJOQWVFCANFVRY-UHFFFAOYSA-N COC(=O)c1n[nH]c2c(=O)c3c(O)c(Cl)cc(Cl)c3oc12 chembl_34 5.0 [] [] ['Polyketides'] gram-positive +PTUMMWCXCRBTAG-UHFFFAOYSA-N O=c1c2[nH]nc(C(F)(F)F)c2oc2c(Cl)cc(Cl)c(O)c12 chembl_34 6.0 [] [] [] gram-positive +IPYCHHDRLHJRBK-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cc(N3CCOCC3)c3ccccc3[n+]2C)cc1.[I-] chembl_34 4.0 gram-positive +KFWZCKIYOHMHTK-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cc(N3CCCCC3)c3ccccc3[n+]2C)cc1.[I-] chembl_34 6.0 4.0 gram-positive +QNSNMYHREQPTRX-UHFFFAOYSA-M CC1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c3ccccc23)CC1.[I-] chembl_34 6.0 4.0 gram-positive +GFOVKGBBKQDOGM-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cc(N3CCCC3)c3ccccc3[n+]2C)cc1.[I-] chembl_34 6.0 4.5 gram-positive +BEHNKMNOBMEIPZ-JRUHLWALSA-N CCCNc1cc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c2ccccc12.[I-] chembl_34 5.0 4.0 gram-positive +MRSDRPIOEBHZPA-ZUQRMPMESA-N CCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c2ccccc12.[I-] chembl_34 5.0 4.0 gram-positive +WHKNXMNUFMJOJB-KLSJZZFUSA-N CCCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c2ccccc12.[I-] chembl_34 5.0 4.0 gram-positive +XLDPIYNTRNZOKO-SJEOTZHBSA-N CN(C)c1ccc(/C=C/c2cc(NCCCc3ccccc3)c3ccccc3[n+]2C)cc1.[I-] chembl_34 5.0 gram-positive +ABRFPSOBECPPFG-JHGYPSGKSA-N CN(C)c1ccc(/C=C/c2cc(NCCCO)c3ccccc3[n+]2C)cc1.[I-] chembl_34 5.0 gram-positive +CDPUMFIQAPNNJA-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cc(N3CCOCC3)[n+](C)c3ccccc23)cc1.[I-] chembl_34 4.0 gram-positive +ZXXGRJZACBSHGT-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cc(N3CCCCC3)[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 4.0 gram-positive +RIBDYWCONLWNIE-UHFFFAOYSA-M CC1CCN(c2cc(/C=C/c3ccc(N(C)C)cc3)c3ccccc3[n+]2C)CC1.[I-] chembl_34 5.0 4.0 gram-positive +RZFFXWTVPBTZHD-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cc(N3CCCC3)[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 4.0 gram-positive +PLXKHLMOMRDBJY-JHGYPSGKSA-N CCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)c2ccccc2[n+]1C.[I-] chembl_34 5.0 gram-positive +GEPYUQFABHKUIX-JRUHLWALSA-N CCCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)c2ccccc2[n+]1C.[I-] chembl_34 5.0 gram-positive +BPWFEPNTTGHQFR-FLNCGGNMSA-N CN(C)c1ccc(/C=C/c2cc(NCCCc3ccccc3)[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +VPDGOEIXZLKJNH-UHFFFAOYSA-M CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[I-] chembl_34 5.0 gram-positive +ZUSVHLRNMFDRDQ-RSGUCCNWSA-N CCCNc1cc(/C=C/c2ccc(N(C)C)cc2)c2ccccc2[n+]1C.[I-] chembl_34 4.0 gram-positive +KCAHNWLHXVWCGB-NBYYMMLRSA-N CN(C)c1ccc(/C=C/c2cc(NCCCO)[n+](C)c3ccccc23)cc1.[I-] chembl_34 4.0 gram-positive +LYYBLXIQELVYAH-VBQJREDUSA-N Cc1cc2c3c(c1C)C(C)(C)CCn3c(=O)c(=O)n2C[C@H](O)[C@H](O)[C@H](O)CO chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +HYZQUASFNUIYHW-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)[nH]c3cccc1c32 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FSUQCBSNIVWOHD-GUTXKFCHSA-N CC1(C)CCn2c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cccc1c32 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +DLZFBLHHLWCLCL-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)n(CC(O)CO)c3cccc1c32 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JTVRJECJJPMKMJ-UHFFFAOYSA-N Cc1cc2c3c(c1C)C(C)(C)CCn3c(=O)c(=O)n2CC(O)CO chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QIMVBZOLHNNGPU-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)n(CCO)c3cccc1c32 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AFXDIAGXPGAOKB-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)n(CCCO)c3cccc1c32 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PMTOJDUAFPHTAI-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)n(CCCCO)c3cccc1c32 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JFTPWWNSDIAWFE-SCFUHWHPSA-N CO[C@@H]1O[C@H](Cn2c(=O)c(=O)n3c4c(cccc42)C(C)(C)CC3)[C@@H](O)[C@H]1O chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KXMVXXYSZHMPJL-UHFFFAOYSA-N CCOC(=O)Cn1cc(Cn2c(=O)c(=O)n3c4c(cccc42)C(C)(C)CC3)nn1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YFTCOJDCUNYZRH-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)n(Cc3nn[nH]n3)c3cccc1c32 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JDQPHDWXDIIZMB-UHFFFAOYSA-N Cn1nnc(Cn2c(=O)c(=O)n3c4c(cccc42)C(C)(C)CC3)n1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +INMMVDDULUOICI-WVSUBDOOSA-N CC1(C)CCn2c(=O)c(=O)n(Cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)c3cccc1c32 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZGRMWCBTXBSGEL-QTQZEZTPSA-N CO[C@@H]1O[C@H](Cn2cc(Cn3c(=O)c(=O)n4c5c(cccc53)C(C)(C)CC4)nn2)[C@@H](O)[C@H]1O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BUOBLDIJXBWVEA-QTQZEZTPSA-N CO[C@@H]1O[C@H](Cn2cc(Cn3c(=O)c(=O)n4c5c(cccc53)C(C)(C)CC4)nn2)[C@H]2OC(=O)O[C@@H]12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MEMPFNIRKUJWMY-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)n(Cc3ccccc3)c3cccc1c32 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HSTORFHDBYJYGQ-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)n(Cc3ccccn3)c3cccc1c32 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WJDFPZDLJBNHOV-UHFFFAOYSA-N CCCCCn1c(=O)c(=O)n2c3c(cccc31)C(C)(C)CC2 chembl_34 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IILMUVHOROUZAB-UHFFFAOYSA-N CCOC(=O)Cn1c(=O)c(=O)n2c3c(cccc31)C(C)(C)CC2 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RMDGRFJUBJZPQW-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)n(CC(=O)O)c3cccc1c32 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PAIOMDYNVWARLT-UHFFFAOYSA-N CC1(C)CCn2c(=O)c(=O)n(CC(N)=O)c3cccc1c32 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NHSUXRLXAFEXSH-VNHYZAJKSA-N CC1(C)CCn2c(=O)c(OC[C@H](O)[C@H](O)[C@H](O)CO)nc3cccc1c32 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SQGXCGPAFICJCS-JKIFEVAISA-N Cc1cc2nc(OC[C@H](O)[C@H](O)[C@H](O)CO)c(=O)n3c2c(c1C)C(C)(C)CC3 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +GAKSSMRBSZZAKY-SNVBAGLBSA-N CC1(C)CCn2c(=O)c(OC[C@H](O)CO)nc3cccc1c32 chembl_34 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MGJBEAIAGMLCSV-KSZLIROESA-N CC(C)=CCn1c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc(C)c(C)cc21 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +LUCZQSRJBCOXKA-XHSDSOJGSA-N C=CCn1c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc(C)c(C)cc21 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +CIYMUXROMZBJQQ-HBMCJLEFSA-N Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c(=O)n2CC=C1CCCCC1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +HHNLFUYYPNLJRS-UXLLHSPISA-N CCOC(=O)Cn1c(=O)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc(C)c(C)cc21 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +OIPSJTIPVDNXJB-HBMCJLEFSA-N Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c(=O)n2CCC1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DVTANEKMGNXZBO-GUTXKFCHSA-N CC1(C)CCn2c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cccc1c32 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WWFGOGLARODAQG-STQMWFEESA-N CC1(C)CCn2c(=O)n(C[C@H](O)[C@@H](O)CO)c3cccc1c32 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AGFRPNWKIYAALM-UHFFFAOYSA-N CC1(C)CCn2c(=O)n(CC(O)CO)c3cccc1c32 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FCIOVZSXJDHPAG-DTZQCDIJSA-N CO[C@@H]1O[C@H](Cn2c(=O)n3c4c(cccc42)C(C)(C)CC3)[C@@H](O)[C@H]1O chembl_34 6.0 ['Ergot alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CNRDPWYKEZGUBQ-DTZQCDIJSA-N CO[C@@H]1O[C@H](Cn2c(=O)n3c4c(cccc42)C(C)(C)CC3)[C@H]2OC(=O)O[C@@H]12 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MHQNBEAKSLGSIG-UHFFFAOYSA-N CCOC(=O)Cn1cc(Cn2c(=O)n3c4c(cccc42)C(C)(C)CC3)nn1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KDXBBFXHIVODAA-UHFFFAOYSA-N CC1(C)CCn2c(=O)n(Cc3cn(CCO)nn3)c3cccc1c32 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VRZXIQFKWMSIFR-VDHUWJSZSA-N CC1(C)CCn2c(=O)n(Cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)c3cccc1c32 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UHDSSQABFZXDAY-XWTMOSNGSA-N CO[C@@H]1O[C@H](n2cc(Cn3c(=O)n4c5c(cccc53)C(C)(C)CC4)nn2)[C@@H](O)[C@H]1O chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FSPRREXGIDONFP-JZXOWHBKSA-N CC1(C)CCn2c(=O)n(Cc3cn(C[C@H](O)[C@H](O)[C@H](O)CO)nn3)c3cccc1c32 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +FCZHQYHREYJBEA-UHFFFAOYSA-N CC1(C)CCn2c(=O)[nH]c(=O)c3cccc1c32 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +RPRCCFVQQLISOC-UHFFFAOYSA-N C#CCn1c(=O)c2cccc3c2n(c1=O)CCC3(C)C chembl_34 5.0 [] [] [] gram-negative +NOYAIUHSFKTCLU-UHFFFAOYSA-N CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RAAYYVKEGKVYKJ-BETUJISGSA-N C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3nnc(C4CC4)o3)cc2)C1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +CGCBGBFRVYBHNP-UHFFFAOYSA-N CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XWFFQWXTEFAELR-UHFFFAOYSA-N CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)C1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +UNSIUCFBWITRMP-UHFFFAOYSA-N CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OUPGXKIPTCNKPT-DYVFJYSZSA-N O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc(S(=O)(=O)N2C[C@@H]3CC[C@H]2C3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SNQAHWQJYAFLQK-UHFFFAOYSA-N NS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1 chembl_34 5.0 [] [] [] gram-positive +QTLLBUGUARCONR-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc(S(=O)(=O)NC2CC2)cc1 chembl_34 5.0 [] [] [] gram-positive +IITQWQARQWPWGV-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZZFYALNZOQZXOM-UHFFFAOYSA-N O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RWNHTGFAOCESFR-DJWKRKHSSA-N O=c1c(NC/C=C\COc2cc(CN3CCCCC3)cs2)c(NCCF)c1=O chembl_34 6.0 [] [] [] gram-negative +QMYREGABLAISLC-WKRFEXKNSA-N C=CC(C)(C)n1cc(C(O)C2NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C(OC)c3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)C(CC(C)CO)N(C)C2=O)c2ccccc21 chembl_34 5.0 7.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +UJJAVUZYVBGOQQ-YATWDLPUSA-N CCCCCCCC(=O)NCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CCCCCCC)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CCCCCCC)c1 chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +YLZSMIQMUNDNEL-MVRBIKRMSA-N CCCCCCCC(=O)NCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)Cc2cccc3ccccc23)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)Cc2cccc3ccccc23)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GVLSGXHVKCSTFW-TZTPEXNXSA-N CCCCCCCC(=O)NCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)c2ccc(-c3ccccc3)cc2)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)c2ccc(-c3ccccc3)cc2)c1 chembl_34 5.0 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +IMGHNNUIPPNVRM-FRMUOGIJSA-N CCCCCCCC(=O)NCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WWSGSRKMCKJOCY-QJOBXVJYSA-N CCCCCCCCCC(=O)NCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CPJWKLCAQVQDCM-VAQHRPDFSA-N CCCCCCCCCCCC(=O)NCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)c1 chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +KBYUBFLQGNNBBP-GSVOJQHPSA-N CCCCCCCCCCCC(=O)NCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CCCCCCC)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CCCCCCC)c1 chembl_34 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MOTGONXFJMKWKM-HJZJLYBASA-N NCCCC[C@H](N)CN(CC(=O)Nc1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCCNC(=O)CC2C3CC4CC(C3)CC2C4)c1)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 5.0 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +FVCBOTOSIFSGJE-PVBCAAPRSA-N CCCCCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SDRWXLZOTYSVIP-DHPVIRAJSA-N CCCCCCCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KRFJTNAUDZZGMD-HGZJWSHESA-N CCCCCCCCCCNC(=O)c1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)c1 chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +XJICSEQELCSUIV-KWYINTIXSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN(C)C)cc1)CCC=C(C)C chembl_34 6.0 4.0 [] [] [] gram-positive +JCMAUUQBOSAAPK-OPIUMXSJSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN(CC)CC)cc1)CCC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-positive +OWOMZRROAHEDLU-CZTSOZTGSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCN(C)C)cc1)CCC=C(C)C chembl_34 5.0 [] [] [] gram-positive +QOSVPGXVSHLXNM-NYDUFTCHSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCN(CC)CC)cc1)CCC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-positive +SMLTYVDDISVQLS-CFOJLQOVSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCCCCCN(CC)CC)cc1)CCC=C(C)C chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +ISXYPQIIDIBXGX-DEKNTVNCSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCCCCCCCN(CC)CC)cc1)CCC=C(C)C chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +WUADULXBTBUQLD-KJLVKZSNSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN)cc1)CCC=C(C)C chembl_34 6.0 5.0 [] [] [] gram-positive +UOHQZLQCVLWNTA-KWYINTIXSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCNCC)cc1)CCC=C(C)C chembl_34 6.0 5.0 [] [] [] gram-positive +MOURGFGYRQVGFP-WFBCFIKKSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCNCCCC)cc1)CCC=C(C)C chembl_34 6.0 5.0 [] [] [] gram-positive +LYDYLHLBAKBJCA-HFRCXCCNSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCNCCCCCC)cc1)CCC=C(C)C chembl_34 6.0 4.0 [] [] ['Terpenoids'] gram-positive +DYBILBDJNAMBHF-CVSSFELZSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCNCCCCCCCC)cc1)CCC=C(C)C chembl_34 6.0 [] [] [] gram-positive +YEJSQKSFBVASIX-RRBIZOHDSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCNCCCCCCCCCC)cc1)CCC=C(C)C chembl_34 4.0 [] [] [] gram-positive +JHDZHHPPXSKEDB-UZQAFXRVSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN2CCCC2)cc1)CCC=C(C)C chembl_34 6.0 [] [] [] gram-positive +BLAMHTDGWDYVQB-NBSJPRBISA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN2CCN(C)CC2)cc1)CCC=C(C)C chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HZWCPEAMQZAAKV-GDBVEPGUSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN(Cc2ccccn2)Cc2ccccn2)cc1)CCC=C(C)C chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HKVXKCLUKHAIKQ-NHMUCKAMSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN2CCN(CCCN(C)C)CC2)cc1)CCC=C(C)C chembl_34 6.0 5.5 [] [] ['Alkaloids'] gram-positive +DBVVAXQSBIOAOY-DWSYRZNFSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN(C)CCCNC)cc1)CCC=C(C)C chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +WXKQKWPTBLGPCF-YEXLONIWSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCNCCSC)cc1)CCC=C(C)C chembl_34 6.0 4.0 [] [] [] gram-positive +SRGDCULXCOQDLZ-FNQUWORCSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN(C)CCCN(C)C)cc1)CCC=C(C)C chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ZOZSGGKEOBYREU-GAKGKEOVSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN(C)CCCN(C)CCCNC)cc1)CCC=C(C)C chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ITXYHNCINBTOIF-AUXHCQAESA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN(CCCN(C)C)CCCN(C)C)cc1)CCC=C(C)C chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SHRKXRGORFHVEG-JPDWALJZSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCNCCN(CCN)CCN)cc1)CCC=C(C)C chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +MPZLELGKUDALEI-IGCBCYMVSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN2CCCNCCNCCCNCC2)cc1)CCC=C(C)C chembl_34 6.0 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CEXUWRYKRKZBHS-PEGZSZNZSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCN2CCNCCNCCNCCNCC2)cc1)CCC=C(C)C chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SPGKPELXYSWONE-SGTSMMFCSA-M C=C[C@@](C)(/C=C/c1ccc(OCCCC[N+](C)(C)C)cc1)CCC=C(C)C.[I-] chembl_34 6.0 5.0 gram-positive +GALCJGMYQWANBL-QXTDIXGASA-M C=C[C@@](C)(/C=C/c1ccc(OCCCC[N+](C)(CC)CC)cc1)CCC=C(C)C.[I-] chembl_34 6.0 5.0 gram-positive +CHNQBKOMFZQDSZ-BPFNZUTFSA-M C=C[C@@](C)(/C=C/c1ccc(OCCCC[N+](C)(CCCC)CCCC)cc1)CCC=C(C)C.[I-] chembl_34 6.0 5.0 gram-positive +XBCAABGBQSNFOZ-LKVFMFGUSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCNC(=N)N)cc1)CCC=C(C)C chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +KILMSIUYWIEUEP-CMYGGHSTSA-N C=C[C@@](C)(/C=C/c1ccc(OCCCCCCN(CC)CC)cc1)CCC=C(C)C chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-positive +IAXBEAZCEBTVBL-GLAHJEHESA-N NCCCC[C@H](N)CN(CC(=O)Nc1cc(NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CC23CC4CC(CC(C4)C2)C3)cc(C(=O)NCCNC(=O)CC23CC4CC(CC(C4)C2)C3)c1)C(=O)CC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +QBCMLYIDEQSKLL-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KEYXCLUHDLOHMJ-UHFFFAOYSA-N OC(COc1cccc2[nH]c3ccccc3c12)CN(Cc1ccccn1)Cc1ccccn1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PYNRRXPZKLJEGE-UHFFFAOYSA-N Cn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NSGKOTGJTZQSGV-UHFFFAOYSA-N CCCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21 chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YYFWVVJXYOEGFC-UHFFFAOYSA-N CCCCCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UYSNHIDKXPIMIH-UHFFFAOYSA-N OC(COc1cccc2c1c1ccccc1n2CCCC(F)(F)F)CN(Cc1ccccn1)Cc1ccccn1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BCBPHHDARZIWRI-UHFFFAOYSA-N CC(C)=CCn1c2ccccc2c2c(OCC(O)CNCc3ccccn3)cccc21 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JOOJTCZBYWDPLO-UHFFFAOYSA-N CCCCCCCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HUDXTMNIHJCDJD-UHFFFAOYSA-N CCCCCCCCCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZAFYATHCZYHLPB-UHFFFAOYSA-N Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FHEDYOAARLZHDO-UHFFFAOYSA-N COc1ccc(-c2nc3ccccn3c2COCc2cn(Cc3ccc(C)cc3)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DPMJSIVHKWJNTK-UHFFFAOYSA-N COc1ccc(C(=O)Cn2cc(CNC(=O)c3cc4cc(OC)ccc4nc3Cl)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CNJULDLLNAQNRV-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C(=O)NCc3cn(CC(=O)c4ccc(F)cc4)nn3)cc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DKKJFZIFBAWPLO-UHFFFAOYSA-N COc1ccc(Cn2cc(CNC(=O)c3cc4cc(OC)ccc4nc3Cl)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XYDWCGLVKKYJJX-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C(=O)NCc3cn(Cc4ccccc4)nn3)cc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RXGNXOTWFOBIHX-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C(=O)NCc3cn(Cc4ccc(C#N)cc4)nn3)cc2c1 chembl_34 6.0 acid-fast +JUCXKNRIVOHHHR-KALHFKMESA-N C[C@H](CCC(=O)COc1cn(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)nn1)C12CCCC1C1CCC3C[C@H](O)CC[C@]3(C)C1CC2 chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +ZDCDKVAISFQAPF-UHFFFAOYSA-N Cc1nc2ncccn2c1C(=O)NCc1cn(Cc2ccccc2F)nn1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +APNAQLBJCNGLIF-UHFFFAOYSA-N COc1ccc(Cn2cc(CNC(=O)c3cn4cccnc4n3)nn2)cc1 chembl_34 6.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] acid-fast +GCCHTNKUOTZTHF-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccccc2F)nn1)c1cn2cccnc2n1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AUHZTYSWVCVQCO-UHFFFAOYSA-N COc1ccc(Cn2cc(COCc3c(-c4ccc(OC)cc4)nc4ccccn34)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LQDBAAPHGPRHQD-UHFFFAOYSA-N COc1ccc(Cn2cc(COCc3c(-c4ccccc4F)nc4ccccn34)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MLHYKSHVBSYOOY-UHFFFAOYSA-N COc1ccc(Cn2cc(CNC(=O)c3c(C)nc4ncccn34)nn2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PWFBUSJWCUUVNX-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn2cccnc2n1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GUAUJKHFXKRKFB-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cn2cccnc2n1 chembl_34 6.0 acid-fast +MCCJRUSRNMCOQR-UHFFFAOYSA-N Cc1ccc(Cn2cc(CNC(=O)c3cn4cccnc4n3)nn2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SGOMFZHKHMPXQX-UHFFFAOYSA-N N#Cc1ccc(Cn2cc(CNC(=O)c3cn4cccnc4n3)nn2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +PXVMTOHEQJAPKK-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccccc2F)nn1)c1cn2ccccc2n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ZMOSBKJCSOZPCQ-UHFFFAOYSA-N COc1ccc(Cn2cc(CNC(=O)c3cn4ccccc4n3)nn2)cc1 chembl_34 6.0 [] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +NDTFBZRVFUHZAC-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn2ccccc2n1 chembl_34 6.0 [] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +OZPBADYXYWMHMJ-UHFFFAOYSA-N O=C(NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cn2ccccc2n1 chembl_34 6.0 acid-fast +NHAWAORZEKKMIA-UHFFFAOYSA-N Cc1ccc(Cn2cc(CNC(=O)c3cn4ccccc4n3)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DRGMHOKDODMBCC-UHFFFAOYSA-N Cc1nc2ncccn2c1C(=O)NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 chembl_34 6.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OUKUVPPIFHWICE-UHFFFAOYSA-N Cc1nc2ncccn2c1C(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 chembl_34 6.0 acid-fast +OVYRGNWZTWCFNY-UHFFFAOYSA-N Cc1ccc(Cn2cc(CNC(=O)c3c(C)nc4ncccn34)nn2)cc1 chembl_34 6.0 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] acid-fast +NLDHJIHQHWXFKY-UHFFFAOYSA-N Cc1nc2ncccn2c1C(=O)NCc1cn(Cc2ccc(C#N)cc2)nn1 chembl_34 6.0 acid-fast +ZSJXYPOXJHXFAH-UHFFFAOYSA-N Cc1nc2ccccn2c1C(=O)NCc1cn(Cc2ccccc2F)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UMFBOBPWYBQMRC-UHFFFAOYSA-N COc1ccc(Cn2cc(CNC(=O)c3c(C)nc4ccccn34)nn2)cc1 chembl_34 6.0 [] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +QINSIFGOFNWNGW-UHFFFAOYSA-N Cc1nc2ccccn2c1C(=O)NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PJQAKQVFBFJPTE-UHFFFAOYSA-N Cc1nc2ccccn2c1C(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 chembl_34 6.0 acid-fast +AEYMJPVOHZUXDE-UHFFFAOYSA-N Cc1ccc(Cn2cc(CNC(=O)c3c(C)nc4ccccn34)nn2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SIDFHCVPVVABKD-UHFFFAOYSA-N CC1=CC(C)Oc2cc(OCc3cn(Cc4cc(=O)oc5ccc(Cl)cc45)nn3)ccc21 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +VJAAARIHNLPQDG-UHFFFAOYSA-N CC1=CC(C)Oc2cc(OCc3cn(Cc4cc(=O)oc5ccc6ccccc6c45)nn3)ccc21 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +YGVQXKRCKDPQHO-PKNBQFBNSA-N N/N=c1\ccc2ccccc2o1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +KOGAGNLRYPYJBV-UHFFFAOYSA-N CCc1nn(-c2ccccc2)c(=O)n1N(Cc1ccccc1)Cn1nnc2ccccc21 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VERDLMPCQWKQDL-UHFFFAOYSA-N CCc1nn(-c2ccccc2)c(=O)n1N(Cc1ccc(O)cc1)CN(CC)CC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZLDJKDSLNCUCAJ-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCn4cc(COc5cc6oc(=O)cc(C)c6cc5Cl)nn4)nn3)c(Cl)cc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MVPKILLXQBWNRO-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3cn(CCCCCCCCCCn4cc(COc5cc6oc(=O)cc(C)c6cc5Cl)nn4)nn3)c(Cl)cc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +QKBQGNLEFQNRGY-UHFFFAOYSA-N O=c1nc(NCc2cn(-c3ccc(Cl)cc3)nn2)sc2c(Cl)cc(Cl)cc12 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +XMVPGEUVLBFIJT-UHFFFAOYSA-N O=c1nc(NCc2cn(-c3ccc(Cl)cc3)nn2)sc2c(Cl)cc(Br)cc12 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +LTVSCKHFGJPSBM-UHFFFAOYSA-N O=c1nc(NCc2cn(-c3ccc(Cl)cc3)nn2)sc2c(Cl)cc(C(F)(F)F)cc12 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BAWFZOPFJGMTNJ-UHFFFAOYSA-N O=c1nc(NCc2cn(-c3ccc(Cl)cc3)nn2)sc2c(Cl)cc(F)cc12 chembl_34 8.0 [] [] ['Alkaloids'] acid-fast +CHIZKQYVAYBKRS-UHFFFAOYSA-N COc1ccc(-n2nc(C)cc2Cn2cncn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +GPJOBBKMJWIXOH-UHFFFAOYSA-N Cc1ccc2c(c1)C=CC1(CCc3c(nnn3-c3ccccc3)C1)O2 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AGRMOPPJNDZTMJ-UHFFFAOYSA-N COc1ccc(-n2nnc3c2CCC2(C=Cc4cc(C)ccc4O2)C3)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PLVJMDCEMJPJMI-UHFFFAOYSA-N COc1ccc(-n2nnc3c2CCC2(C=Cc4cc(Cl)ccc4O2)C3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RPHNUTQYFWGWCN-MDVFONAFSA-N O=C(N/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-n2cc(-c3ccccc3)nn2)cc1O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +UHNZCRIWEQUHGQ-LUOAPIJWSA-N O=C(N/N=C/c1cc(Cl)cc(Cl)c1OCc1cn(-c2ccccc2Cl)nn1)c1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OXONMRQRFROMKY-UHFFFAOYSA-N O=C1Nc2ccccc2/C1=N\OCc1cn(Cc2ccc(F)cc2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YAODCTNFBBOKMH-UHFFFAOYSA-N O=C1Nc2ccccc2/C1=N\OCc1cn(Cc2ccc(Cl)cc2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NWMDBPCPHYTADG-UHFFFAOYSA-N O=C1Nc2ccccc2/C1=N\OCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VAJXLQQIOYXYCK-UHFFFAOYSA-N O=C1Nc2ccccc2/C1=N\OCc1cn(Cc2cccc(C(F)(F)F)c2)nn1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +NULZPAXVZQWVOI-UHFFFAOYSA-N O=C(OCc1cn(-c2ccccc2)nn1)c1c[n+]([O-])c2ccc(Cl)cc2[n+]1[O-] chembl_34 5.0 acid-fast +FRFIAJYJBZFLRO-UHFFFAOYSA-N CCCCCCc1cn(CCCC2C3CC4CC(C3)CC2C4)nn1.Cl chembl_34 5.0 [] [] [] acid-fast +ZVBGLUWYTUJHHM-UHFFFAOYSA-N CCOC(=O)c1c(-n2cc(-c3ccc4cc(OC)ccc4c3)nn2)c2ccccc2n(C)c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XIJCCUPADGNRTF-UHFFFAOYSA-N CCCCCc1ccc(-c2cn(-c3c(C(=O)OCC)c(=O)n(C)c4ccccc34)nn2)cc1 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AZHIQCMSMKKDGE-UHFFFAOYSA-N CCOC(=O)c1c(-n2cc(-c3ccc(C)cc3)nn2)c2ccccc2n(C)c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QGXDDDCTEZMGPO-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(CCN5C(=O)Cc6ccccc65)nn4)CC3)c(F)cc2c1=O chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +RXTAGCQWQCLGHK-QEOQBAOWSA-N COc1c(N2CCN(Cc3cn(CCN4C(=O)/C(=N\NC(N)=O)c5cc(Cl)ccc54)nn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ULBCFSFCKGVPQG-GIBOGKFOSA-N O=C(O)c1cn(C2CC2)c2c(NO)c(N3CCN(Cc4cn(CCN5C(=O)/C(=N\O)c6ccccc65)nn4)CC3)c(F)cc2c1=O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OXTXJZMPDUKCFZ-UHFFFAOYSA-N O=C1C(=O)N(Cc2cn(Cc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)nn2)c2ccccc21 chembl_34 5.0 acid-fast +YOAKBWUDKOXOJX-UHFFFAOYSA-N O=C1C(=O)N(Cc2cn(Cc3ccc(Br)cc3)nn2)c2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YXUWAZTVMGXECG-SWMYPXFDSA-N CO/N=C1/C(=O)C(CCOCCOCCOCCn2cc(CN3C(=O)/C(=N/OC)c4cc(F)ccc43)nn2)c2ccccc21 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DCASVZSULXHHEF-UHFFFAOYSA-N COc1c(N2CCN(C(=O)Cn3cc(CN4C(=O)C(=O)c5cc(C)ccc54)nn3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LXUCABVDAYYSRE-HDNVLLTCSA-N CC1(C)OC2C3OC(C)(C)O[C@H]3C(Cn3cc(N4C(=O)CCC4=O)nn3)O[C@@H]2O1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RPEGWJRFNLYCST-MTDSTHDDSA-N CC1(C)OC2C3OC(C)(C)O[C@H]3C(Cn3cc(N4CCCC4=O)nn3)O[C@@H]2O1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FGDOALYZMZSHFC-VEMNGXDXSA-N CC1(C)OC2C3OC(C)(C)O[C@H]3C(Cn3cc(N4C(=O)CCCC4=O)nn3)O[C@@H]2O1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OOWIVNPUKTVIDX-QZNHQXDQSA-N CC1=CN([C@H]2C[C@H](O)[C@@H](Cn3nnc(C(=O)c4ccc(Cl)cc4)c3-c3ccc(F)cc3)O2)C(=O)CC1=O chembl_34 6.0 [] [] [] acid-fast +BEGARPUKZWLQMT-BFLUCZKCSA-N CC1=CN([C@H]2C[C@H](O)[C@@H](Cn3nnc(C(=O)c4ccc(Cl)cc4)c3-c3ccc(C(C)(C)C)cc3)O2)C(=O)CC1=O chembl_34 6.0 [] [] [] acid-fast +WLDYJQMUPMMACJ-QZNHQXDQSA-N CC1=CN([C@H]2C[C@H](O)[C@@H](Cn3nnc(C(=O)c4ccc(Br)cc4)c3-c3ccc([N+](=O)[O-])cc3)O2)C(=O)CC1=O chembl_34 6.0 acid-fast +XRHGTLVTKKWIAX-UHFFFAOYSA-N O=C(OCc1cn(CCCc2ccccc2)nn1)c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZFPXYLWYSNUYNG-UHFFFAOYSA-N Nc1ccc(-c2n[nH]c(=S)[nH]2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VLPCRGZHVDUEQX-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2n[nH]c(=S)[nH]2)cc1 chembl_34 5.5 acid-fast +IHHUDULSSADWJL-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NOC(c4ccc(Br)cc4)C2S3)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +TZFCNWHTTQVUTF-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NOC(c4ccc(N(C)C)cc4)C2S3)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +KPSVWSIXIHSGFZ-UHFFFAOYSA-N COc1ccc(C2ON=C3C2Sc2nc(-c4ccc(C)cc4)nn23)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +MZFSFJRXFTYDAJ-UHFFFAOYSA-N COc1ccccc1C1ON=C2C1Sc1nc(-c3ccc(C)cc3)nn12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AMICRFQRFLGHJY-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NOC(c4ccc([N+](=O)[O-])cc4)C2S3)cc1 chembl_34 6.0 acid-fast +OTEXJGJCZIVCHE-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NOC(c4cccc([N+](=O)[O-])c4)C2S3)cc1 chembl_34 6.0 acid-fast +DYWMGYQPSSKRGH-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NOC(c4ccc(Cl)cc4)C2S3)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +ZBKZHMDAYLNWSL-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NOC(c4ccccc4)C2S3)cc1 chembl_34 6.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +FJNQWJPMZZZBBN-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NNC(c4ccc(Br)cc4)C2S3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +FRUWIEYWYJPQCR-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NNC(c4ccc(N(C)C)cc4)C2S3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +IBGNKXLXAVVPRK-UHFFFAOYSA-N COc1ccc(C2NN=C3C2Sc2nc(-c4ccc(C)cc4)nn23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XAMUCKMEOFNECA-UHFFFAOYSA-N COc1ccccc1C1NN=C2C1Sc1nc(-c3ccc(C)cc3)nn12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +SEBADPAOGHLMAV-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NNC(c4ccc([N+](=O)[O-])cc4)C2S3)cc1 chembl_34 6.0 acid-fast +BRIAVNJTLGHDFG-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NNC(c4cccc([N+](=O)[O-])c4)C2S3)cc1 chembl_34 6.0 acid-fast +QPXVUTVZEPAIPI-UHFFFAOYSA-N Cc1ccc(-c2nc3n(n2)C2=NNC(c4ccc(Cl)cc4)C2S3)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VOSFBYOQSAIZFO-UHFFFAOYSA-N CCCCCCCCCNC(=O)Cc1nnc2c3ccccc3cnn12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +HHKPDTVPPKKNAP-JXMROGBWSA-N Brc1ccc(/C=C/c2nnc3c4ccccc4cnn23)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +PXJWHUUPVOWVQU-UHFFFAOYSA-N C#Cc1nnc2c3ccccc3cnn12 chembl_34 6.0 [] [] [] acid-fast +WNVUVFJHRZINBE-HDNIMXTOSA-N CC(C)=CCC/C(C)=C/COc1ccc(/C=C/c2nnc3c4ccccc4cnn23)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VXCUGJKYWRIWNK-ZXMIWOKGSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2cc(OCCN)cc(c2)-c2cc1ccc2OCCN chembl_34 7.0 6.5 gram-positive +SAOXMYNHWUDSGI-AESDEBFFSA-N C[C@@H]1NC(=O)[C@@H](N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)CCCCCCCCc2ccc(-c3ccccc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O chembl_34 5.0 ['Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BOVHLMGFSXMXKZ-BQKNCNSVSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2cc(OCCN)cc(c2)-c2cc1ccc2OCCN chembl_34 6.0 gram-negative +MLDQJTXFUGDVEO-UHFFFAOYSA-N CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +IIZMFFJKUFTCLQ-NAZDKBRTSA-N COC(=O)c1c(NC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)sc2c1CCCCCC2 chembl_34 6.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VNOZBJOOKQTDRR-NAZDKBRTSA-N COC(=O)c1c(NC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)sc2c1CCCCCC2 chembl_34 6.5 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +VXAHUELQWOLPPO-BKEDOTJMSA-N COC(=O)c1ccsc1NC(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 chembl_34 6.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +AHXJDOCUIDSULJ-BKEDOTJMSA-N COC(=O)c1ccsc1NC(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 chembl_34 6.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +CZNOGQQIICXSHD-STXHMFSFSA-N COC(=O)c1ccsc1NC(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1ccccc1 chembl_34 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +MEXNWBFHXYBNEX-IPVFLDMMSA-N COC(=O)c1c(NC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@H]23)c2ccccc2)sc2c1CCCCCC2 chembl_34 6.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +FJMLBPCNWATYTO-UHFFFAOYSA-N Cc1sc(NC(=O)c2cc(O)c(O)c(O)c2)c(C#N)c1C chembl_34 6.5 7.0 gram-negative +WZXZAQCXHPVIED-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(O)c(O)c(O)c2)sc2c1CCC2 chembl_34 7.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +IXQTYDFDDVRBLG-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(O)c(O)c(O)c2)sc2c1CCCC2 chembl_34 7.0 6.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +HQZRVFQJKQENCX-UHFFFAOYSA-N N#Cc1c(NC(=O)c2cc(O)c(O)c(O)c2)sc2c1CCCCC2 chembl_34 7.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JQNUMDRWWFJYIS-RIYZIHGNSA-N N#Cc1ccsc1/N=C/c1ccccc1[N+](=O)[O-] chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LAOYSIRJMBDWMG-RIYZIHGNSA-N N#Cc1ccsc1/N=C/c1ccc([N+](=O)[O-])cc1 chembl_34 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +NTLDAYHCEXLIOQ-OVCLIPMQSA-N N#Cc1ccsc1/N=C/c1ccc(Br)cc1 chembl_34 3.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZLAPKTJVBSBDKK-RIYZIHGNSA-N N#Cc1ccsc1/N=C/c1cccc([N+](=O)[O-])c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QDFHEFKPTKWLLU-RQZCQDPDSA-N COc1cc(/C=N/c2sccc2C#N)cc(OC)c1OC chembl_34 4.0 fungi +JEYBJXWNEMEKFD-NTEUORMPSA-N N#Cc1ccsc1/N=C/c1ccccc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +KKUSUMOPBHTFND-CAOOACKPSA-N N#Cc1ccsc1/N=C/c1c[nH]c2cccc([N+](=O)[O-])c12 chembl_34 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +KZKZYHKSFAOJSW-FRKPEAEDSA-N N#Cc1ccsc1/N=C/c1c(Cl)cccc1Cl chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +IELWXSVQTPMCEM-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1=Cc1cc(-c2cc(Cl)c(O)c(Cl)c2)ccc1OCc1ccccc1 chembl_34 5.0 [] [] [] acid-fast +JODPKUVYSHTNRA-CFPMBXMUSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H](O)[C@@H](O)/C=C\C=C\C=C\C=C(/C)C(=O)c2c(O)ccn(C)c2=O)[C@H](O)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC)[C@H](OC)[C@@H]2O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JODPKUVYSHTNRA-AZLCKZCASA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H](O)[C@@H](O)/C=C/C=C/C=C/C=C(\C)C(=O)c2c(O)ccn(C)c2=O)[C@H](O)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC)[C@H](OC)[C@@H]2O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FFFPWBBCXZYANT-LCWDIGFQSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC)[C@H](OC)[C@@H]2O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FFFPWBBCXZYANT-RMFSFPFZSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC)[C@H](OC)[C@@H]2O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +BWOIYNRPVGAOEB-XWFADXLSSA-N C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H](O)[C@@H](O)/C=C\C=C\C=C\C=C(/C)C(=O)c2c(O)ccn(C)c2=O)[C@H](O)[C@H](O)C1(C)C chembl_34 5.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +UAZPGQJGXJJQHB-UHFFFAOYSA-N COC1OC(=O)c2cc3ccc4c(c3c(-c3ccc(O)c(O)c3)c21)OCO4 chembl_34 4.0 4.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +MWQRAOGWLXTMIC-TUGJPZLJSA-N COc1cc([C@@H](O)[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O chembl_34 3.5 4.0 ['Furanoid lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +WIITZXHOXWCEBG-UHFFFAOYSA-N CCCCOC1OC(=O)c2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4 chembl_34 3.5 3.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +CRNYKDGJQXRERG-UHFFFAOYSA-N C=CCOC(=O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1C=O)OCO3 chembl_34 3.0 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CSPJVUPNKSADLP-UHFFFAOYSA-N COC(=O)c1cc2ccc3c(c2c2c1C(=O)c1cc(O)c(O)cc1-2)OCO3 chembl_34 4.0 [] [] [] gram-negative +YBVUUKLITSCEAG-NXTLBEQTSA-N Cc1cc(O)c2c(c1)C(=O)[C@]13C[C@H](O)C4C1[C@@H](O)[C@H](C(O)=C3C2=O)[C@@]12O[C@@]41C(=O)c1cc(C)cc(O)c1C2=O chembl_34 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UKXCKGPSKVKGTO-IGJWRVIBSA-N Cc1cc(O)c2c(c1)C(=O)[C@]13C[C@H](O)C4C1[C@@H](O)[C@H](C(O)=C3C2=O)[C@@]12O[C@@]41C(=O)c1cc(C)cc(O)c1[C@H]2O chembl_34 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SXLZTOLGOAVCMO-PMJYTVPUSA-N Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H]2C(O)=C3C(=O)c4c(O)cc(C)cc4C(=O)[C@@]34CC(=O)C1C4[C@H]2O chembl_34 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SBSOMMFEJWNRKQ-PBKCSGFGSA-N Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H]2C(O)=C3C(=O)c4c(O)cc(C)cc4C(=O)[C@@]34C[C@H](O)C1C4[C@H]2O chembl_34 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UAFIXJDATMRAMN-UHFFFAOYSA-N CCOC(=O)CC1C(=O)NC(=S)NC1=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SYACZMOFNVHYKX-UHFFFAOYSA-N O=C1NC(=S)NC(=O)C1CC(=O)N1CCOCC1 chembl_34 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +SIWZUNWQIHABTB-UHFFFAOYSA-N NC(=O)NNC(=O)CC1C(=O)NC(=S)NC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DNVHQQZBTGJIGO-WAYWQWQTSA-N CCOC(=O)/C(=C\N(C)C)C1C(=O)NC(=S)NC1=O chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ROVNZCVRMOHRGQ-UHFFFAOYSA-N O=C(CC1C(=O)NC(=S)NC1=O)OCc1ccccc1 chembl_34 4.0 [] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +OTPDOICPJUVNOV-UHFFFAOYSA-N NNC(=O)CC1C(=O)NC(=S)NC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +RRKHLALSLZTRBJ-UHFFFAOYSA-N O=C(CC1C(=O)NC(=S)NC1=O)NCCNC(=O)CC1C(=O)NC(=S)NC1=O chembl_34 4.0 ['Simple diketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VRTJFXSATZKRAV-UOKKXHRYSA-N CCCCCCCCCC(CCCCCCCC(C)=O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@H](OC(=O)CCC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 5.0 ['Resin glycosides'] ['Fatty acyls'] ['Fatty acids'] gram-positive +LCXAZCVSKYUTII-INSAADCTSA-N CO[C@H]1[S+]([O-])/C2=C\C(=O)[C@](C)(O[C@H]3CC[C@H](N(C)C)[C@@H](C)O3)[C@H](O)CC/C(C)=C\[C@@H]3[C@@H](C)[C@](C)(Cl)[C@@H](C[C@H]3O[C@H]3CC[C@H](N(C)C)[C@@H](C)O3)OC(=O)[C@@H]3CSC(=N3)[C@]1(C)N2 chembl_34 5.0 fungi +ADJWHWBWAVLTHX-WCSRMQSCSA-N O=C1/C(=C/c2cc3cc(Br)ccc3nc2Cl)Oc2cc(O)cc(O)c21 chembl_34 3.5 4.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XAXFVKQUDJBWFT-FMQZQXMHSA-N Cc1cc(C)c2cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c(Cl)nc2c1 chembl_34 3.5 4.0 4.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +YXANYFKVNCLQNN-SOFYXZRVSA-N Cc1ccc2cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c(Cl)nc2c1C chembl_34 3.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KYABFVZBEGPAGO-UUASQNMZSA-N O=C1/C(=C/c2cc3ccccc3nc2Cl)Oc2cc(O)cc(O)c21 chembl_34 4.0 3.0 3.0 ['Aurones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WVJYEKGQSBGNRP-UHFFFAOYSA-N CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O chembl_34 5.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +DUEPHQIDRAQTIM-UHFFFAOYSA-N C=CC(C)(C)c1cc(O)c2oc3c(O)c(O)ccc3c(=O)c2c1O chembl_34 5.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +ZLVHCWPTRLJYOL-UHFFFAOYSA-N C=CC(C)(C)c1cc(O)c2oc3c(O)cccc3c(=O)c2c1O chembl_34 5.5 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +SHKQTNVZRNUENO-UHFFFAOYSA-N C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12 chembl_34 6.0 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +CEQXYFANXBIJFA-UHFFFAOYSA-N CC1(C)CC(O)Oc2cc(O)c3c(=O)c4cccc(O)c4oc3c21 chembl_34 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +HJFHTGGYJGLTDE-UHFFFAOYSA-N COc1cc2c(=O)c3c(O)cccc3oc2c(O)c1OC chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +CLZONBOPXUGYNY-UHFFFAOYSA-N COc1cc2c(=O)c3c(O)cc(O)cc3oc2cc1O chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +GVDDDYKLKUMEGV-WOJGMQOQSA-N COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C chembl_34, spark 4.75 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +PGIRGMVKDLNHIX-JMQGSBJISA-N CC(C)=CCc1c(O)cc2oc3c(c(=O)c2c1O)C[C@H](CC=C(C)C)C(=O)[C@@]3(O)CC=C(C)C chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +PDCFTPUXIGMZDM-UHFFFAOYSA-N COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CC(C(C)(C)O)O4 chembl_34 5.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +UXGOBHOKJVVTDU-UHFFFAOYSA-N CC(C)=CCc1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2 chembl_34 6.0 5.5 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +GNCKRVVIXVBNGH-SFQUDFHCSA-N CC(C)=CCC/C(C)=C/Cc1c2c(c3oc4c(O)cccc4c(=O)c3c1O)C=CC(C)(C)O2 chembl_34 5.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +VGCAJFOJSSFOSL-UHFFFAOYSA-N CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)ccc3oc12 chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +LGFMLQQVQWNWFN-UHFFFAOYSA-N C=CC(C)(C)c1c(O)cc2oc3c(O)c4c(cc3c(=O)c2c1O)C=CC(C)(C)O4 chembl_34 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +CUPUIWBDRFRTJJ-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(Cl)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)nc2N1 chembl_34, spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FHTAYNPWKZSTFL-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)nc2N1 chembl_34 6.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ANGAEYLGQCXREQ-UHFFFAOYSA-N N#Cc1cnc2ccc(=O)n(CCO)c2c1CCC12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2 chembl_34 6.0 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +FOVUDHTYDAMWKP-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5ccnc6ccc(=O)n(CCO)c56)(CC3)OC4)nc2N1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JCCNWWXTXCBCGF-UHFFFAOYSA-N CC(C)(O)Cn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 4.5 4.0 [] [] ['Alkaloids'] gram-positive +OFWMRRWNYKJFQR-UHFFFAOYSA-N N#CCn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 7.0 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +TUSCCSHCKNVKSN-UHFFFAOYSA-N NCCn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 6.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UNCOZARPNPAEBI-UHFFFAOYSA-N CN(C)CCn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ADWYGSLTPITLFU-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCN7CCOCC7)c56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +TZXUEFYDCSMAEX-UHFFFAOYSA-N O=C(O)Cn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 4.5 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZZYHNXUTAOWJCI-UHFFFAOYSA-N CCOC(=O)Cn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DWHASGXDTNNBGK-UHFFFAOYSA-N NC(=O)Cn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +INWYAXLNDJHMBC-UHFFFAOYSA-N CNC(=O)Cn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DBHVDKYQFAGQSY-UHFFFAOYSA-N CN(C)C(=O)Cn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OCAWAYOYYCNJHK-UHFFFAOYSA-N CS(=O)(=O)NCCn1c(=O)ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c21 chembl_34 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BHTRVBOQFJCYKG-QFDQHJFZSA-N O=C1COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(C/C=N/O)c56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RPOLUVVLZFMZNT-UHFFFAOYSA-N O=c1ccc2ncc(F)c(CCC34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CO4)c2n1CCO chembl_34 6.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IZGBVASVBMKQOG-UHFFFAOYSA-N O=c1ccc2ncc(F)c(CCC34CCC(NCc5cc6c(cn5)OCCC6)(CC3)CO4)c2n1CCO chembl_34 7.0 5.5 [] [] ['Alkaloids'] gram-positive +OTSGKNXNRRPVOJ-GGPIXSBLSA-N C[C@@H]1CCc2cc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ncc2O1 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +OTSGKNXNRRPVOJ-QFKGMHPPSA-N C[C@H]1CCc2cc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ncc2O1 chembl_34 6.0 4.5 [] [] ['Alkaloids'] gram-positive +BMOJHQSYUPNHES-UHFFFAOYSA-N O=C1COc2ccc(C(=O)NC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)nc2N1 chembl_34 6.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YTXDAEWNGRKRQK-UHFFFAOYSA-N O=C(NC12CCC(CCc3c(F)cnc4ccc(=O)n(CCO)c34)(CC1)OC2)c1cc2c(cn1)OCCO2 chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +JGVPOZWMUPWCDO-UHFFFAOYSA-N O=C(NC12CCC(CCc3c(F)cnc4ccc(=O)n(CCO)c34)(CC1)OC2)c1cc2c(cn1)OCCC2 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +WIVUKLUHRKXICU-UHFFFAOYSA-N COc1ccc2nc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)c(F)c(C)c2n1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XWIWTORAAJCRPF-UHFFFAOYSA-N O=c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6nonc6c5)(CC3)CO4)c2n1CCO chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LBNCOFQEBISFJU-UHFFFAOYSA-N O=c1ccc2ncc(F)c(CCC34CCC(NCc5ccc6nsnc6c5)(CC3)CO4)c2n1CCO chembl_34 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PWAQTOMUNMQXIP-UHFFFAOYSA-N O=c1ccc2ncc(F)c(CCC34CCC(NCCCc5cc(F)ccc5F)(CC3)CO4)c2n1CCO chembl_34 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KWUSXKRNLUJJOD-OWOJBTEDSA-N O=c1ccc2ncc(F)c(CCC34CCC(NC/C=C/c5cc(F)ccc5F)(CC3)CO4)c2n1CCO chembl_34 7.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LREBQUGROBGCPT-AZLYBCODSA-N O=c1ccc2ncc(F)c(CCC34CCC(NC[C@@H]5C[C@H]5c5cc(F)ccc5F)(CC3)CO4)c2n1CCO chembl_34 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KIJQTNKRNMWGPE-UHFFFAOYSA-N O=c1ccc2ncc(F)c(CCC34CCC(NCc5csc(-c6cccs6)n5)(CC3)CO4)c2n1CCO chembl_34 6.0 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UHKUFIACTLJOMA-UHFFFAOYSA-N O=c1ccc2ncc(F)c(CCC34CCC(NCc5cnc(-c6ccsc6)s5)(CC3)CO4)c2n1CCO chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UHAORIHMJBHRCX-UHFFFAOYSA-N Cn1cc(-c2ncc(CNC34CCC(CCc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)s2)cn1 chembl_34 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AUKPSOMXQDHHHR-UHFFFAOYSA-N O=c1ccc2ncc(F)c(CCC34CCC(NCc5cnc(-c6ncccn6)s5)(CC3)CO4)c2n1CCO chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FRUZLGXXUJQOIS-UHFFFAOYSA-N O=c1ccc2ncc(F)c(CCC34CCC(NCc5cc(-c6cccs6)on5)(CC3)CO4)c2n1CCO chembl_34 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JXKHHBZNLDFSOY-HTFLBPPUSA-N O=C1COc2ccc(CNC34CCC([C@@H](O)Cc5c(F)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)nc2N1 chembl_34 7.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GVDHSGLRVNDZAH-IVINKASTSA-N O=c1ccc2ncc(F)c(C[C@H](O)C34CCC(NCc5cc6c(cn5)OCCO6)(CC3)CO4)c2n1CCO chembl_34 6.0 4.0 [] [] ['Alkaloids'] gram-positive +WHPOFOFKTCSARL-KDSZIFOESA-N O=c1ccc2ncc(F)c(C[C@H](O)C34CCC(NC/C=C/c5cc(F)ccc5F)(CC3)CO4)c2n1CCO chembl_34 6.0 5.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QLYDXVAUIHXBIB-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)Oc1ccccc1CC2 chembl_34, spark 4.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IPKBDHMBJBJKEA-UHFFFAOYSA-N COc1c(O)cc2c(c1O)Oc1ccccc1CC2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GGMNLYBCRDNHEE-UHFFFAOYSA-N Oc1cc2c(c(O)c1O)Oc1ccccc1CC2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UKIDVCYHDJLGDH-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)Oc1ccc(Br)cc1CC2 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KCQSUJDDCLZQED-UHFFFAOYSA-N COc1cc2c(c(O)c1OC)Oc1ccc(Br)cc1CC2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FTWZWWRRKLYADI-UHFFFAOYSA-N COc1c(O)cc2c(c1O)Oc1ccc(Br)cc1CC2 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KHMFJKYYCMGLOC-UHFFFAOYSA-N Oc1cc2c(c(O)c1O)Oc1ccc(Br)cc1CC2 chembl_34 5.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HBTRPOMHVRESBI-UHFFFAOYSA-N Oc1cc2c(c(O)c1O)Oc1ccc(Cl)cc1CC2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LLQBJTLPYALCNN-UHFFFAOYSA-N Oc1cc2c(c(O)c1O)Oc1cccc(Cl)c1CC2 chembl_34 5.0 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JBAXFYRVDKGNMD-UHFFFAOYSA-N Oc1cc2c(c(O)c1O)Oc1c(Cl)cccc1CC2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DOQABNWRQDMGQP-UHFFFAOYSA-N COc1c(O)cc2c(c1O)Oc1ccc(N3CCOCC3)cc1CC2 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UMYXNQPORCGINQ-UHFFFAOYSA-N COc1c(O)cc2c(c1O)Oc1ccc(N3CCCCC3)cc1CC2 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MGZXNBSWKXENPZ-UHFFFAOYSA-N CCN(CC)c1ccc2c(c1)CCc1cc(O)c(OC)c(O)c1O2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KJQNSGZUDIBDBN-UHFFFAOYSA-N COc1c(O)cc2c(c1O)Oc1ccc(Nc3ccccc3)cc1CC2 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VMUUGIRHZOOLON-UHFFFAOYSA-N COc1c(O)cc2c(c1O)Oc1ccc(NCc3ccccc3)cc1CC2 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LZWKPTQPHHDTAS-UHFFFAOYSA-N COc1ccc2c(c1)CCc1cc(O)c(OC)c(O)c1O2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RRIBEFAMCRSIPC-UHFFFAOYSA-N COc1c(O)cc2c(c1O)Oc1ccc(O)cc1CC2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OGWNIGDBTOEOMP-UHFFFAOYSA-N Cc1ccc2c(c1)CCc1cc(O)c(O)c(O)c1O2 chembl_34 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LRCAZOMYMUZKOB-UHFFFAOYSA-N COc1c(O)cc2c(c1O)Oc1ccc(-c3ccccc3)cc1CC2 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XDHYHYLHDFYZCH-UHFFFAOYSA-N COc1cc2c(c(O)c1OC)Oc1ccccc1CC2 chembl_34 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YNGRSUQMMHIXAJ-VBIHIHSNSA-N Cc1c(/N=C/c2ccco2)/c(=N\c2ccccc2)n(-c2ccccc2)n1C chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SOSNZTKJGCKRKJ-COWAANAZSA-N Cc1c(/N=C/c2ccco2)/c(=N\c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1C chembl_34 5.0 5.0 5.0 fungi +DEJLLFACRLDOMS-COWAANAZSA-N Cc1c(/N=C/c2ccco2)/c(=N\c2ccc(O)cc2)n(-c2ccccc2)n1C chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +KZYVSBDKGIWJCC-DEDYPNTBSA-N COc1ccccc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O chembl_34 5.0 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ACLNPPFYPGIRCE-GOTSBHOMSA-N O=C1Nc2ccccc2[C@@]1(O)[C@@]1(OCc2ccc(Cl)cc2)C(=O)Nc2ccccc21 chembl_34 7.0 7.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +USLBSAWVOWVHFV-GOTSBHOMSA-N O=C1Nc2ccccc2[C@@]1(O)[C@@]1(OCc2ccc(Br)cc2)C(=O)Nc2ccccc21 chembl_34 7.0 7.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MRJRQXOBKOHXSE-ZEQRLZLVSA-N COc1ccc(CO[C@]2([C@@]3(O)C(=O)Nc4ccccc43)C(=O)Nc3ccccc32)cc1 chembl_34 7.0 7.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DOLYLVSEXPCBPU-UHFFFAOYSA-N O=C1c2c(Cl)cccc2NC2(C(=O)Nc3ccccc32)N1Nc1ccccc1 chembl_34 5.0 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZUQQAUQEIWXCHI-UHFFFAOYSA-N O=C1c2c(Cl)cccc2NC2(C(=O)Nc3ccc(Br)cc32)N1Nc1ccccc1 chembl_34 5.5 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DNWYBZYBHYBMCR-UHFFFAOYSA-N O=C1c2ccccc2NC2(C(=O)Nc3ccc([N+](=O)[O-])cc32)N1Nc1ccccc1 chembl_34 5.0 5.0 gram-positive +JMWMQWAQYAYPRV-UHFFFAOYSA-N O=C1c2c(Cl)cccc2NC2(C(=O)Nc3ccc([N+](=O)[O-])cc32)N1Nc1ccccc1 chembl_34 6.0 5.0 gram-positive +VGCHUWNGSIQGFM-UHFFFAOYSA-N Cc1ccc(Cn2cc(CN3C(=O)C4(C(C#N)=C(N)OC5=C4C(=O)CC(C)(C)C5)c4cc(Br)ccc43)nn2)cc1 chembl_34 5.0 acid-fast +HBZONIWMHWIMOC-UHFFFAOYSA-N Cc1ccc(Cn2cc(CN3C(=O)C4(C(C#N)=C(N)Oc5cc(C)oc(=O)c54)c4ccccc43)nn2)cc1 chembl_34 5.0 acid-fast +RRMWEGSLVIKHCJ-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C1(C(=O)N(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc31)C(C#N)=C(N)O2 chembl_34 5.0 acid-fast +CFHLMFQGTVPELX-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C1(C(=O)N(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccc(Cl)cc31)C(C#N)=C(N)O2 chembl_34 5.0 acid-fast +JNSMPNSULDXYFT-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C1(C(=O)N(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccc(Br)cc31)C(C#N)=C(N)O2 chembl_34 5.0 acid-fast +VCMGTBFYFSQFPW-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(Cc3ccc(Cl)cc3)nn2)c2ccc(Cl)cc21 chembl_34 6.0 acid-fast +IRMZOXDGNQYQFM-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(Cc2cn(Cc3ccc(Cl)cc3)nn2)c2ccc(Br)cc21 chembl_34 5.0 acid-fast +BIONKYHGEWTKGC-UHFFFAOYSA-N Cc1ccc(Cn2cc(CN3C(=O)C4(C(C#N)=C(N)Oc5cc(C)oc(=O)c54)c4cc(Cl)ccc43)nn2)cc1 chembl_34 5.0 acid-fast +KZCDBMJEXYCDGW-UHFFFAOYSA-N COc1ccc(C2C3CCCN3C3(C(=O)Nc4ccccc43)C2C(=O)c2ccco2)cc1 chembl_34 4.0 4.5 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YXVPFMMFNYTZPN-RLKYIGPZSA-N CCOC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)CN(C)[C@]21C(=O)Nc2ccccc21 chembl_34 7.5 5.5 7.5 [] [] ['Alkaloids'] fungi +FOSXFMHHWAIBIX-AKXKYMGJSA-N CCOC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[C@@]2(C1)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21 chembl_34 6.5 5.0 6.0 gram-positive +OUZXKNMWOIELSU-FWGMIFOOSA-N CCOC(=O)N1C/C(=C\c2ccc(OC)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(OC)cc1)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21 chembl_34 7.0 5.0 6.0 [] [] ['Alkaloids'] gram-positive +HEXGLNVMLQLUNY-KZEKLOROSA-N CCOC(=O)N1C/C(=C\c2ccc(F)cc2F)C(=O)[C@@]2(C1)[C@H](c1ccc(F)cc1F)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21 chembl_34 8.0 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PXFQYDIEGNCRAG-JPDJHPSGSA-N Cc1ccc([C@H]2[C@@]3(SC(=S)NC3=O)C3CCCN3[C@@]23C(=O)Nc2ccccc23)cc1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CNYMBUXYEUQUIY-GPZSBEGZSA-N O=C1NC(=S)S[C@]12C1CCCN1[C@@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1 chembl_34 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SYNSMDRJEDWETG-UHFFFAOYSA-N CC1(C)CC(=O)C(=C2SC(N)=C(C#N)C3(S2)C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc23)C(=O)C1 chembl_34 5.0 5.0 gram-positive +MHGWXEKFXSVQPI-UHFFFAOYSA-N CC1(C)CC(=O)C(=C2SC(N)=C(C#N)C3(S2)C(=O)Nc2ccc(Cl)cc23)C(=O)C1 chembl_34 6.0 5.0 gram-positive +ABYQIGKZKWKHAR-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccc(Br)cc31)c1c(C)nn(-c3ccccc3)c1O2 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BRJVWJQSHLYGFD-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccc([N+](=O)[O-])cc31)C1=C(CC(C)(C)CC1=O)O2 chembl_34 4.0 4.0 gram-positive +TWUKQWQTBTTWMB-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c2c1C1(C(=O)Nc3ccc(Br)cc31)C1=C(CCCC1=O)O2 chembl_34 4.5 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UKNOYLFWIHWSML-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1c(Br)cc(Br)cc1Br)C(=O)C21C2=C(Nc3ccccc31)C(=O)CC(C)(C)C2 chembl_34 4.0 4.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +ODYFAQMPURBNMU-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccccc1S)C(=O)C21C2=C(Nc3ccccc31)C(=O)CC(C)(C)C2 chembl_34 5.0 4.0 [] [] ['Terpenoids'] gram-positive +JTPVBJWLWUYOEZ-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccccn1)C(=O)C21C2=C(Nc3ccccc31)C(=O)CC(C)(C)C2 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CZMLXOODJSJOBT-UHFFFAOYSA-N COc1ccccc1N1C(=O)C2(C3=C(Nc4ccccc42)C(=O)CC(C)(C)C3)C2=C1CC(C)(C)CC2=O chembl_34 4.0 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ONPAVJLCJKQORY-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)C21C2=C(Nc3ccccc31)C(=O)CC(C)(C)C2 chembl_34 4.0 4.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +RVKBYGFXAVXCBH-UHFFFAOYSA-N COc1ccccc1C1C2CCCN2C2(C(=O)Nc3ccccc32)C1C(=O)c1ccc(-c2ccc(F)cc2F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DRCKYSPEXNBWRC-UHFFFAOYSA-N O=C(c1ccc(-c2ccc(F)cc2F)cc1)C1C(c2ccc(Cl)cc2)C2CCCN2C12C(=O)Nc1ccccc12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YXUTZVMZBMQBKU-UHFFFAOYSA-N Cc1ccc(C2C3CCCN3C3(C(=O)Nc4ccccc43)C2C(=O)c2ccc(-c3ccc(F)cc3F)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DOGKNXHFBJUDPU-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C1C(c2ccc(Br)cc2)C(CO)NC12C(=O)Nc1ccccc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +CZTXMIBJIBUACS-UHFFFAOYSA-N CC(C)CC1NC2(C(=O)Nc3ccccc32)C(C(=O)c2ccc(F)cc2)C1c1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PYFJVNFFYXGKQF-UHFFFAOYSA-N CC(C)CC1NC2(C(=O)Nc3ccccc32)C(C(=O)c2ccc(F)cc2)C1c1ccccc1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HRNOUXRWBPBOPJ-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C1C(c2ccc(Cl)cc2)C(CO)NC12C(=O)Nc1ccccc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +KBMOMWNKEUDMRN-UHFFFAOYSA-N CC(C)CC1NC2(C(=O)Nc3ccccc32)C(C(=O)c2ccc(F)cc2)C1c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GJXOCSVGYTYGCF-UHFFFAOYSA-N CCCc1cc(OCC(=O)Nc2ccccc2OC)c2cc(OC)ccc2n1 chembl_34 8.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FJSFAPPBCHFWGH-UHFFFAOYSA-N CN(C)CCN1CCN(c2ccc(-c3cc4cc(Br)ccc4nc3OCc3ccc4ccccc4c3)cc2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VIVGAHSXWTZWPR-UHFFFAOYSA-N O=C(CNC1CCCC1)N(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +IFSOTBCBUNWQFG-UHFFFAOYSA-N O=C(CNC1CCCCC1)N(c1ccccc1)c1ccccc1 chembl_34 5.0 [] [] [] acid-fast +YPKWSIWUMMHSJT-NDSYLNPJSA-N CCCCCCCC[C@@H](C)C(=O)N1CCCC1CC(=O)N[C@@H](C[C@H](C)C[C@H](O)CC(=O)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO)C(C)C)C(C)CC chembl_34 7.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +SRGSUICLJQYQAF-KTHKBMNISA-N CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DHPZPVONGOOZPQ-YOGBPHHOSA-N CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DKHFLDXCKWDVMF-UPONEAKYSA-N C[C@H]1c2c[nH]c3cccc(c23)S[C@H]1C(=O)O chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IBFALAJQGUDUBZ-SECBINFHSA-N O=C(O)[C@H]1Cc2c[nH]c3cccc(c23)S1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PAGACRNFPGTTHG-NSHDSACASA-N CC1(C)c2c[nH]c3cccc(c23)S[C@H]1C(=O)O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +ZUOJDBIANRKXLB-LYRMYLQWSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=N)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YEKODTSWMOYSCA-CZABSZFKSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=N)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 8.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MGYILQBTZBCIPM-CZABSZFKSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=S)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LMBFAGIMSUYTBN-OPRPCVRUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(CO)C(=O)N[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]2CNC(=N)N2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC chembl_34 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +RLDBVGLHQFUUQY-YCMVXWGQSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21)C(=O)O chembl_34 7.5 ['Lipopeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QUCAFQFNMJKSEZ-ITUNSVLSSA-N CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21)C(=O)O chembl_34 6.0 ['Lipopeptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XFKYHXXRWSNVJA-PSKLBIIWSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(OCCSSCCOc4cccc(CN[C@@]5(C)C[C@H](O[C@H]6[C@H](Oc7c8cc9cc7Oc7ccc(cc7Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]9C(=O)N[C@H]7C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c9cc(O)cc(O)c9-c9cc7ccc9O)[C@H](O)c7ccc(c(Cl)c7)O8)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@@H](C)[C@H]5O)c4)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MEFFCAWPOQRTKV-LVIBJRBLSA-N CCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4ccccc4-c4cccc2c4)[C@H](O)c2ccc(c(Cl)c2)O3)O[C@@H]1CO chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GBXJXSFOYFATRH-XKYAHAJFSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4ccccc4-c4cccc3c4)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(OCCCN4C(=O)[C@@H]5[C@H](C4=O)[C@@H](C)C[C@H]5/C=C/c4ccccc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 5.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CLMJNGZEYLFDJC-ORASUYFESA-N CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21)C(N)=O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MMLLHVAJROJDGG-WBFBEMDCSA-O CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC[N+](C)(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 8.0 gram-positive +SABDEMCAJDFXCK-HJVIFGEMSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(OCC/C=C\CCOc4cccc(CN[C@@]5(C)C[C@H](O[C@H]6[C@H](Oc7c8cc9cc7Oc7ccc(cc7Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]9C(=O)N[C@H]7C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c9cc(O)cc(O)c9-c9cc7ccc9O)[C@H](O)c7ccc(c(Cl)c7)O8)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@@H](C)[C@H]5O)c4)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OKYIHUCLAAKACH-SSESYDPJSA-N CCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4ccccc4-c4cccc2c4)[C@H](O)c2ccc(c(Cl)c2)O3)[C@H](O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QCBPNUNLJFWMKI-ICWHDDOHSA-N CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2/C=C/c2ccc(-c3ccccc3)cc2)[C@H]1O chembl_34 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LALFBJJDMOASCW-YYFJJBNMSA-O CCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 chembl_34 5.0 gram-negative +CKHAGYGKWBRLKJ-LJZBWIJYSA-N CCCCCCCCCC(=O)O[C@@H]1c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]2C(=O)N[C@@H]1C(=O)N[C@H](C(=O)O)c1ccccc1-c1cccc2c1 chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MVPAMLBUDIFYGK-BHDRXCTLSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34, spark 6.0 4.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QZNGYMKAHFFKCJ-VHMRHJACSA-N CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CS[C@H](N2)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OHWTTZNHWJUMDT-OPYPMLNJSA-N N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O chembl_34 5.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PBHBRZGOZKEXGQ-MGPCTGKMSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +DFPUUFRLTBTPMS-MSLXEOIKSA-N CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCNC(=N)N)C[C@@H]4C[C@H](OCCCNC(=N)N)CC[C@]4(C)[C@H]3C[C@H](OCCCNC(=N)N)[C@]12C chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RLDVYCVHIUDDFB-LVDOFFQQSA-N COC(=O)CCCN[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](NCCCC(=O)OC)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 chembl_34 6.0 ['Cholestane steroids', 'Steroidal alkaloids'] ['Steroids', 'Pseudoalkaloids'] ['Terpenoids'] gram-positive +WHBSFFRXYVYZQU-KKMKTNMSSA-N N=C(N)N/N=C/c1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3ccc(F)c(Cl)c3)cc12 chembl_34 6.0 [] [] [] gram-positive +OYGWEZHMFHTHPH-VFLNYLIXSA-N N=C(N)N/N=C/c1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +RQLRMMAOVAZAES-VFLNYLIXSA-N N=C(N)N/N=C/c1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HAFMFPVMPLOWGA-VFLNYLIXSA-N N=C(N)N/N=C/c1cn(S(=O)(=O)c2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZUKWNMICVIXKPH-MZJWZYIUSA-N COC(=O)c1ccc(-c2ccc3c(c2)c(/C=N/NC(=N)N)cn3S(=O)(=O)c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VJENRJIKTFPXJT-CIAFOILYSA-N CC(=O)/C(=C\c1cn(CC(=O)N2CCCCC2)c2ccccc12)n1c([N+](=O)[O-])cnc1C chembl_34 6.0 gram-positive +SELKBQAVPACXTE-RWZMTBSZSA-N Clc1ccc2c(c1)[C@H]1OCO[C@H]1C(c1c[nH]c3ccc(Br)cc13)N2 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DPYKSCLMZNSKOG-RWZMTBSZSA-N Brc1ccc2[nH]cc(C3Nc4ccc(I)cc4[C@H]4OCO[C@@H]34)c2c1 chembl_34 7.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JSDUJUQXOCRZSZ-ORCRQEGFSA-N Clc1ccc(-n2nc(C3CCNCC3)cc2/C=C/c2c[nH]c3ccc(Cl)cc23)cc1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DMCRNHQKTXEBNR-UHFFFAOYSA-N c1ccc2c(-c3c[nH]c4ccccc34)c3c(nc2c1)[nH]c1ccccc13 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +ZOYGUEQBSTVVHT-UHFFFAOYSA-N COc1ccc2nc3[nH]c4ccccc4c3c(-c3c[nH]c4ccccc34)c2c1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FVRZLHSGVJXLOY-UHFFFAOYSA-N S=C=NCCn1ccc2ccccc21 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SCTCFEMYJYGVJN-UHFFFAOYSA-N Nc1nnc(Cc2c[nH]c3ccccc23)s1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DOESOWSDKVIBSZ-UHFFFAOYSA-N CCCNc1nnc(Cc2c[nH]c3ccccc23)s1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LDZRISFZRVSTFA-UHFFFAOYSA-N c1ccc(Nc2nnc(Cc3c[nH]c4ccccc34)s2)cc1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RRLXZDOMVURTTK-UHFFFAOYSA-N Fc1ccc(Nc2nnc(Cc3c[nH]c4ccccc34)s2)c(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KXZZXKMZVWVKSY-UHFFFAOYSA-N Clc1ccc(Nc2nnc(Cc3c[nH]c4ccccc34)s2)c(Cl)c1 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GOABXYWPPAADBI-UHFFFAOYSA-N Fc1cccc(Nc2nnc(Cc3c[nH]c4ccccc34)s2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XIFHYHLHKVMNIR-UHFFFAOYSA-N CCn1cc(Br)c2c3c(-c4ccc(OC)cc4)occ3ccc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NWPUGPXNRVUSIJ-UHFFFAOYSA-N CCCn1cc(Br)c2c3c(-c4ccc(OC)cc4)occ3ccc21 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IVCKHVAYHNMBBK-UHFFFAOYSA-N CCCCn1cc(Br)c2c3c(-c4ccc(OC)cc4)occ3ccc21 chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KUFOPAPOGUMKDP-UHFFFAOYSA-N COc1ccc(-c2occ3ccc4c(c(Br)cn4C(C)(C)C)c23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KLVYHWJWEOPAHA-UHFFFAOYSA-N CCn1cc(Br)c2c3c(-c4ccc(Cl)cc4)onc3ccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PMZKKBCBJDNFBV-UHFFFAOYSA-N CCCCn1cc(Br)c2c3c(-c4ccc(Cl)cc4)onc3ccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LJGIBBKCNYLASD-UHFFFAOYSA-N CC(C)(C)n1cc(Br)c2c3c(-c4ccc(Cl)cc4)onc3ccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +SHGUYYNBOSANPN-UHFFFAOYSA-N CCCCn1cc(Br)c2c3c(-c4ccc(C)cc4)onc3ccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BXXOCVCQFJWRIQ-UHFFFAOYSA-N Cc1ccc(-c2onc3ccc4c(c(Br)cn4C(C)(C)C)c23)cc1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GUJHAYYAUIHXPZ-BUHFOSPRSA-N O=C(/C=C/c1c[nH]c2ccccc12)c1cccc(OCc2ccccc2)c1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KMSLAKSIKVPJQJ-IHTCZVIMSA-N Cc1ccc(C(=O)CC2C[C@H](n3c(-c4cc5ccccc5n4S(=O)(=O)c4ccc(C)cc4)c(CC(=O)OCc4ccccc4)c4ccccc43)O[C@@H]2COC(=O)c2ccc(C)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QQTVKLXMOXZKJE-LXBGAXAESA-N CCOC(=O)CN(CCc1c(I)n([C@@H]2CC(OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c2ccccc12)Cc1ccccc1 chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +ZFSKQAISGVXJBL-HXPLBUCJSA-N Cc1ccc(C(=O)OC[C@H]2O[C@H](n3c(-c4cc5ccccc5[nH]4)c(CC(=O)N(CC(=O)O)Cc4ccccc4)c4ccccc43)CC2OC(=O)c2ccc(C)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HNVRUVQNLNBEBJ-UHFFFAOYSA-N CC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZZDCNCJDESXRLE-UHFFFAOYSA-N O=C(NCC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12)OC(F)(F)F chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DEHXRZSGNCXOQN-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FPLRCDJDIPDEFS-UHFFFAOYSA-N COc1ccc(C2C([N+](=O)[O-])C(c3ccccc3)NC23C(=O)Nc2ccccc23)cc1 chembl_34 5.0 gram-positive +PFRWUGPIJOQHHT-UHFFFAOYSA-N COc1ccc(C2C([N+](=O)[O-])C(c3ccccc3)NC23C(=O)N(Cc2ccccc2)c2ccccc23)cc1 chembl_34 5.0 gram-positive +OIXRSYVCPHBWFT-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C1C(c2ccc(Cl)cc2)CNC12C(=O)Nc1ccccc12 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NXPLBPAMWXMSJJ-UHFFFAOYSA-N O=C(c1ccc(F)cc1)C1C(c2ccc(Br)cc2)CNC12C(=O)Nc1ccccc12 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WEFLJOVONZPAEL-PNTFMKQHSA-N CC(C)=CCC[C@]1(C)OC2=C(Cl)C(=O)c3c(O)cc(O)cc3[C@@]23CC(=C(C)C)C[C@@H]13 chembl_34 6.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +PCNGQUCTNGMRPG-VDXAJAOCSA-N CC1=C/[C@@H](C)/C=C(\C)[C@]2(O)[C@H](C)[C@@H]3[C@@H](C(C)C)C(=O)N[C@]34C(=O)c3cc(C)c(O)c(c3C(=O)[C@@H]42)C(=O)\C(C)=C\1 chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JYWHFZXNYVNRBZ-GRJAFPMRSA-N C/C(=C\C=C/[C@@H](C)/C=C(\C)C(=O)C1[C@@H]2[C@@H](CC(C)C)C(=O)N[C@@]23C[C@]1(O)c1cc(O)c(C)cc1C3=O)C(=O)O chembl_34 5.0 [] [] [] gram-positive +AGYYDYOTIWLSRN-NPAWOUOPSA-N C/C1=C/[C@@H](C)/C=C(\C)C(=O)[C@@H](C)[C@@H]2[C@@H](C)C(=O)N[C@@]23C[C@]24O[C@](C)(C(=O)c5c(O)c(C)cc(c52)C3=O)C14 chembl_34 4.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JXKKYQPCNJMAHZ-BJEYHHSBSA-N CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C2O)C1(C)C chembl_34, spark 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +CISKYIYJMMAIAI-NFTQTCPJSA-N CC(C)=CCC(=O)C1=C(O)[C@@]2(C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C2=O chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +QDKLRKZQSOQWJQ-AKAMJVKKSA-N C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +GUNISFRUPUOHGT-CPHCMYBFSA-N CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C3O[C@H](C(C)(C)O)C[C@]3(C2=O)C1(C)C chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +SSMXDYLYFYGWCK-GVKIJTAKSA-N CC(C)=CC[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C2O)C1(C)C chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +YLJDAINXDVZGNL-TXUDFWKFSA-N CC(C)=CCC(=O)C1=C(O)[C@@]2(Cc3ccccc3)C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C2=O chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +KIALHDUPGOUKTJ-UVQZXEQTSA-N C=CC[C@@]12C(=O)C(C(=O)C(C)C)=C(O)[C@@](Cc3ccccc3)(C[C@@H](CC=C(C)C)C1(C)C)C2=O chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +OKKXOAINAAOFBD-BJEYHHSBSA-N C=CC[C@@]12C(=O)C(C(=O)c3ccccc3)=C(O)[C@@](Cc3ccccc3)(C[C@@H](CC=C(C)C)C1(C)C)C2=O chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +DBGHFWYOUHBTHH-IHMJZKOGSA-N C=CC[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C)(C(=O)C(C(=O)C(C)C)=C1O)C2=O chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +WKAHFWFULILSTR-GVKIJTAKSA-N CC(C)=CC[C@@]12C[C@@H](Cc3ccccc3)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C1O)C2=O chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +BEZKWMCIFBSQDA-ILKOZQMQSA-N CC(C)=CC[C@@]12C(=O)C(C(=O)c3ccccc3)=C(O)[C@@](Cc3ccccc3)(C[C@@H](Cc3ccccc3)C1(C)C)C2=O chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +CELZRDIHYDVZKV-UVQZXEQTSA-N CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)C(C)C)=C2O)C1(C)C chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +VVEGJVWSHAGLIP-FQNJNTOFSA-N C=CC[C@@]12C(=O)C(C(C)=O)=C(O)[C@@](Cc3ccccc3)(C[C@@H](CC=C(C)C)C1(C)C)C2=O chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +CMLFGMWIWXUALT-NWSMARCJSA-N CC(=O)C1=C(O)[C@@]2(Cc3ccccc3)C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C2=O chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +GZPHNJNYZJADIU-VEYWIMSWSA-N C=CC[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C)(C(=O)C(C(C)=O)=C1O)C2=O chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +GRNVRGZWEAMWHQ-FQNJNTOFSA-N CC(=O)C1=C(O)[C@@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C2=O chembl_34 6.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +SDCITGWKNTYTRT-UHFFFAOYSA-N CCCS(=O)(=O)N1N=Cc2cc(C)sc2B1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +AXKUPHLFUUVGJM-UHFFFAOYSA-N OB1c2ccccc2N=C(S)N1c1cccnc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SEHVRKPXIDOTRX-QQDDVHTNSA-N CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O chembl_34, spark 5.25 ['2-arylbenzofurans', 'Chalcones'] ['Isoflavonoids', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FQTHVFMLHOSDQC-UHFFFAOYSA-N CCCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(O)c1 chembl_34 6.5 gram-positive +DEDBMNCDHFNYKX-UHFFFAOYSA-N O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1 chembl_34 7.0 gram-positive +IZROJXZTNQQASI-UHFFFAOYSA-N Oc1cc(Cn2cc(C3CC3)nn2)ccc1Oc1ccccc1Cl chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +RVBSHRUYJYRNJW-MDZDMXLPSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)C(C)(C)C(=O)N3)oc2ccccc12 chembl_34, coadd_03_01-02-2020 7.0 [] [] ['Alkaloids'] gram-positive +CBEMDKHYJCYAHH-CMDGGOBGSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)C2(CCC2)C(=O)N3)sc2ccccc12 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +LSZRWQBFJNNCHB-USRGLUTNSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC(N)C(=O)N3)oc2ccccc12.Cl chembl_34 8.0 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +KTEIFNKAUNYNJU-GFCCVEGCSA-N C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl chembl_34 5.5 [] [] ['Alkaloids'] gram-positive +NGZDXDKDJPTNRE-ZVHZXABRSA-N COc1nc2ccc(Br)cc2cc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OFDMDNZLQDQSSK-BUVRLJJBSA-N COc1nc2ccc(C)cc2cc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ODHDRDYJTSDCMD-UHFFFAOYSA-N COc1nc2ccc(Br)cc2cc1C1CC(=O)N1NC(=O)c1ccncc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IYLHMVAKCIBQEA-UHFFFAOYSA-N COc1nc2ccc(C)cc2cc1C1CC(=O)N1NC(=O)c1ccc(-n2cccc2)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +FTNZPIJUGUCKBC-UHFFFAOYSA-N O=C(NN1C(=O)CC1c1cc2cc(Br)ccc2nc1Cl)c1ccncc1 chembl_34 5.0 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FRRCHJPQSWYJSH-OZICGBTHSA-N CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1 chembl_34 5.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZFUGTFLRENMBAG-HYTWXIRXSA-N CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)CC3C(=O)Nc4cc(ccc43)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1 chembl_34 5.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XOIMFBLBDPZGLR-OTLJHNKQSA-N CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3cc4ccc(cc4[nH]3)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1 chembl_34 6.0 ['Cyclic peptides', 'Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XBYUENLTLHTMGB-UHFFFAOYSA-N Oc1cc2ccc1Oc1ccc(cc1)CCc1ccc(c(O)c1)Oc1ccc(cc1)CC2 chembl_34 4.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] acid-fast +YVTVDOLDFSYJBH-UHFFFAOYSA-N COc1cc(C2CC(c3cc4ccccc4oc3=O)=NN2)ccc1O chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +JTHZYSCEWYXKHQ-UHFFFAOYSA-N Cc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +IPTGFMRRFIUHRL-ROPCREHHSA-N O=c1oc2cc(Br)ccc2cc1-c1csc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)n1 chembl_34 4.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CHGVJMNDTQHZIG-LMLHBTEYSA-N COc1ccc(/C=C/C(=O)/C=C/c2ccc(COc3cn(CCOc4cc(=O)oc5ccccc45)nn3)cc2OC)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +HPLQAXZEVQADHX-UHFFFAOYSA-N O=c1cc(OCc2cn(-c3ccccc3)nn2)c2ccccc2o1 chembl_34 4.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IDVVPIDKQPWABM-UHFFFAOYSA-N COc1ccccc1-n1cc(COc2cc(=O)oc3ccccc23)nn1 chembl_34 5.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FTFFSBVFLPXOLM-UHFFFAOYSA-N COc1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1F chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HSSIEVWPEMACGT-UHFFFAOYSA-N O=c1cc(OCc2cn(-c3ccc(F)cc3)nn2)c2ccccc2o1 chembl_34 3.0 3.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WEBNXCMLIQDUPM-UHFFFAOYSA-N O=c1cc(OCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)c2ccccc2o1 chembl_34 3.0 3.0 gram-positive +JAAOIAVCGMJQKI-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OC(=O)CNC3N=C(c4ccc(F)cc4)C=C(c4ccc(Cl)cc4)S3)c([N+](=O)[O-])cc12 chembl_34 4.0 4.0 gram-positive +SVSVVJQOPKWGDP-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OC(=O)CNC3N=C(c4ccc(F)cc4)C=C(c4cccc(Br)c4)S3)c([N+](=O)[O-])cc12 chembl_34 4.0 3.0 gram-positive +BCJWDNRVIXNHTO-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OC(=O)CNC3N=C(c4ccc(F)cc4)C=C(c4ccc(F)cc4)S3)c([N+](=O)[O-])cc12 chembl_34 4.0 4.0 gram-positive +SZYPTZGJKDJDDM-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OC(=O)CNC3N=C(c4ccc(F)cc4)C=C(c4ccc(O)cc4)S3)c([N+](=O)[O-])cc12 chembl_34 4.0 4.0 gram-positive +WEMZEYTXNRCBIZ-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OC(=O)CNC3N=C(c4ccc(F)cc4)C=C(c4cccc(Oc5ccccc5)c4)S3)c([N+](=O)[O-])cc12 chembl_34 4.0 4.0 gram-positive +YHMXFODEWOZQSP-UHFFFAOYSA-N Cc1ccc2oc(-c3cc4ccccc4oc3=O)cc2c1 chembl_34 6.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +FSAIVOXBKZWLJK-UHFFFAOYSA-N Cc1ccc2cc(-c3cc4ccccc4oc3=O)oc2c1 chembl_34 7.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LODLYZWXTIJPDJ-UHFFFAOYSA-N O=c1oc2ccc(Br)cc2cc1-c1cc2c(ccc3ccccc32)o1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KUWDRLJZMRQEJF-UHFFFAOYSA-N O=c1oc2ccc(Br)cc2cc1-c1cc2ccc3ccccc3c2o1 chembl_34 6.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ODDSQXRRFJTWIC-UHFFFAOYSA-N Cc1ccc2cc(-c3cc4cc(Br)ccc4oc3=O)oc2c1 chembl_34 6.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZEKAXIFHLIITGV-UHFFFAOYSA-N COc1ccc2c(CC(=O)O)cc(=O)oc2c1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +MKKLLQJYOBACNS-UHFFFAOYSA-N Cc1cc(=O)oc2c1=CCC(O)C=2C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 chembl_34 6.0 6.0 gram-positive +YJONSICGQACIMO-UHFFFAOYSA-N Cc1cc(=O)oc2c1=CCC(Cl)C=2C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 chembl_34 6.0 gram-positive +LTBDNZFYTPLYSQ-UHFFFAOYSA-N Cc1ccc2oc(=O)cc(C3NNC(=O)N3)c2c1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AJEZMLHGIGAYHJ-UHFFFAOYSA-N Cc1ccc2c(C3NNC(=O)N3)cc(=O)oc2c1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VTTPXXFXVABCNB-UHFFFAOYSA-N COc1ccc2oc(=O)cc(C3NNC(=O)N3)c2c1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IPUZXJLNSJIKLP-UHFFFAOYSA-N COc1ccc2c(C3NNC(=O)N3)cc(=O)oc2c1 chembl_34 6.0 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +WZBXKSLIQGXHPO-UHFFFAOYSA-N O=C1NNC(c2cc(=O)oc3ccc(Cl)cc23)N1 chembl_34 5.0 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +VWHFDRFVDYRYFO-UHFFFAOYSA-N Cc1cc(C)c2c(C3NNC(=O)N3)cc(=O)oc2c1 chembl_34 5.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GGJKIXLOFHJDFJ-UHFFFAOYSA-N Cc1ccc2c(C3NNC(=O)N3)cc(=O)oc2c1C chembl_34 5.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PBBMYVPMMLMPLL-UHFFFAOYSA-N O=c1cc(OCc2cn(CN3CCN(c4ccccc4F)CC3)c(=S)s2)c2ccccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CFJCTYYAKZIXGO-UHFFFAOYSA-N O=c1cc(OCc2cn(CN3CCN(c4ccc(F)cc4)CC3)c(=S)s2)c2ccccc2o1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +JUWAHWNRIJWPSJ-UHFFFAOYSA-N COc1ccc(C(=O)C(c2c(O)c3ccccc3oc2=O)N2CCCCC2)cc1 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +FCSPKMBPGLHKKZ-UHFFFAOYSA-N CC(=O)c1c(O)c2c(cc(O)c3c(=O)oc4c5cccc(C)c5oc(=O)c4c32)oc1=O chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HYYRRDJOTFAUTI-UHFFFAOYSA-N N=c1c2c(=O)oc3ccccc3c2ccn1-c1ccccn1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +SCAGTMXIFFGCAD-UHFFFAOYSA-N O=c1c2ccccc2nc(-c2ccccc2)n1-c1nccs1 chembl_34 2.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FLEZDNHKQDLBGN-UHFFFAOYSA-N O=c1c2ccccc2nc(-c2ccccc2)n1-c1nc2ccccc2s1 chembl_34 2.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WKVACEUZEJWYHM-UHFFFAOYSA-N COc1ccc2nc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(OC)c2c1 chembl_34 5.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +POJLVBKMGUXKQO-UHFFFAOYSA-N COc1ccc2nc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(OC)c2c1 chembl_34 6.0 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OUUAUASYEHTUKD-UHFFFAOYSA-N COc1cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)nc2ccc(F)cc12 chembl_34 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YMBHIAIHFSUDFR-UHFFFAOYSA-N COc1cc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2ccc(F)cc12 chembl_34 6.0 6.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FCXURXMGBSOYTP-UHFFFAOYSA-N COc1cc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc2ccc(F)cc12 chembl_34 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FMUWJBWKXVFYIK-UHFFFAOYSA-N COc1cc(CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc2ccc(F)cc12 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GMMVNMFMWBDCAV-UHFFFAOYSA-N COc1ccc2nc(CN3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)cc(OC)c2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SVAGNHBTIDDJBI-UHFFFAOYSA-N COc1ccc2nc(CN3CCN(C(=O)C4CCC4)CC3)cc(OC)c2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IRMDSXVNPOCEEB-UHFFFAOYSA-N COc1cc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)nc2ccc(F)cc12 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +SSYYFRYZGKBIIM-UHFFFAOYSA-N COc1ccc2nc(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(OC)c2c1 chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KBXAYNMUBHZTOY-STBIYBPSSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1 chembl_34 6.0 gram-positive +FGWFEKRBHGQDON-STBIYBPSSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#CC3CCCCC3)cc2)cc1 chembl_34 2.0 gram-positive +JHLMHTHYHHSILY-LQKURTRISA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#CC3CCCC3)cc2)cc1 chembl_34 3.0 gram-positive +HDHMADKBONGKSQ-JFLMPSFJSA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#CC(C)(C)C)cc2)cc1 chembl_34 6.0 gram-positive +CKHBKHCQXSZSAG-JVWAILMASA-N C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(C#CCC(C)C)cc2)cc1 chembl_34 6.0 gram-positive +WZNMBPRTJGWLKS-RDRPBHBLSA-N CCCCCCC#Cc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +TXGKXNQRWVGTKP-OGLMXYFKSA-N CCCCCC#Cc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +QHFQRCCSMRGFDJ-JVWAILMASA-N CCCCC#Cc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +MTBFUUCPJJIMBU-CVKSISIWSA-N CCCC#Cc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 chembl_34 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DDLZLOKCJHBUHD-WAVHTBQISA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NDNIQYSOHULERQ-WAVHTBQISA-N O=C1Nc2cc(Cl)ccc2/C1=C1/Nc2ccccc2/C1=N\O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PYJXUQJGICDYNJ-JHQIBEBNSA-N O=C1Nc2cc(C(F)(F)F)ccc2/C1=C1/Nc2ccccc2/C1=N\O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WNUMWAHNFVGXRD-WQGZHNTLSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccc(Br)cc2/C1=N\O chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WXPXHPLWWHLUOW-WQGZHNTLSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2cc(Br)ccc2/C1=N\O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +TWNCGBNOIXTCGG-HQMCVCOQSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2c(Br)cccc2/C1=N\O chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +ZXIFUSPWJKFYKC-WQGZHNTLSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccc(Cl)cc2/C1=N\O chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +NFGXVJPSMBSVOR-WQGZHNTLSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2cc(Cl)ccc2/C1=N\O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +NBOJPBZSDHKHKK-HQMCVCOQSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2c(Cl)cccc2/C1=N\O chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +UIMBHJLDMVVTHR-WQGZHNTLSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccc(F)cc2/C1=N\O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +GZNKEBMXHAVLIB-HQMCVCOQSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2c(F)cccc2/C1=N\O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RWAXPGYPWXYJQL-DTYMOMKHSA-N Cc1cccc2c1NC(=C1\C(=O)Nc3cc(Br)ccc31)/C2=N/O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZPXPTGODIUBJQR-UGGYJGLUSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccc(C(F)(F)F)cc2/C1=N\O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IUMMOXMMHSJRDY-HPBCLWJWSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2c(cccc2C(F)(F)F)/C1=N\O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +HBAOXJABXCUOES-CEUPHZNOSA-N O=C1Nc2cc(Br)ccc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O chembl_34 5.5 [] [] ['Alkaloids'] gram-negative +GWXMNYSNISNYKG-UHFFFAOYSA-N NC1=NNC(=O)C1(CCS(=O)(=O)c1ccccc1)CCS(=O)(=O)c1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] fungi +HZVJHPKWGVWWCW-UHFFFAOYSA-N NC1=NNC(=O)C1C(CS(=O)(=O)Cc1ccccc1)c1ccccc1 chembl_34 5.0 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BUXXZRCGTCOXSM-MOSHPQCFSA-N CCCC1=NN(c2c(F)c(F)cc(F)c2F)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 chembl_34 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +OBRWSRVVSOOVID-ATVHPVEESA-N CCCC1=NN(c2c(F)c(F)cc(F)c2F)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccs1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +METQSWIBFVPPBG-YHYXMXQVSA-N O=C1/C(=C\c2coc3ccccc3c2=O)C(C(F)(F)F)=NN1c1c(F)c(F)cc(F)c1F chembl_34 4.0 3.0 4.0 [] [] [] fungi +NFESORWIBURSMS-KMKOMSMNSA-N O=C1/C(=C\c2coc3ccc(Cl)cc3c2=O)C(C(F)(F)F)=NN1c1c(F)c(F)cc(F)c1F chembl_34 4.0 4.0 3.0 [] [] [] gram-positive +YIKKUISAXGTHML-XKZIYDEJSA-N COc1ccc(N/N=C2\C(=O)N(CC(=O)n3[nH]c(N)cc3=O)N=C2C(F)(F)F)cc1 chembl_34 5.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OVJDEXDCPDKFMO-UCQKPKSFSA-N CCOc1ccc(N/N=C2\C(=O)N(CC(=O)n3[nH]c(N)cc3=O)N=C2C(F)(F)F)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +XDPLLUPGFPHISE-UUYOSTAYSA-N Nc1cc(=O)n(C(=O)CN2N=C(C(F)(F)F)/C(=N/Nc3ccc(Cl)cc3)C2=O)[nH]1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +VYVLEJICMUEHSR-UUYOSTAYSA-N Nc1cc(=O)n(C(=O)CN2N=C(C(F)(F)F)/C(=N/Nc3ccc(Br)cc3)C2=O)[nH]1 chembl_34 5.0 5.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +LBMAJFMWDOLCAO-RQZHXJHFSA-N O=C1/C(=C2/CN(c3ccccc3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1ccccc1 chembl_34 5.0 5.0 5.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LIRYVGLHUMICJA-CKBVUIRDSA-N CC(=O)OC1CC[C@@]2(C)C(C1)/C(=C1/C(=O)NN=C1N)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12 chembl_34 4.0 4.0 4.5 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +HYOZEYXTDKLXKZ-AHFHPDDBSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=C4\C(=O)NN=C4N)C4CC(Cl)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +CKSGENTXORJJQT-YLKZUVSHSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=C4\C(=O)NN=C4N)C4CCCC[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 4.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +HEHZLNVDHIIJGC-MHWRWJLKSA-N CC1=NN(C(=S)NN)C(=O)/C1=N/Nc1ccc(C)cc1 chembl_34 4.0 5.5 [] [] ['Alkaloids'] fungi +ZPBPVGUMIZSRSA-CXUHLZMHSA-N CC1=NN(C(=S)NN)C(=O)/C1=N/Nc1ccc(Cl)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +MCZAHRDVYXRUNF-CXUHLZMHSA-N CC1=NN(C(=S)NN)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1 chembl_34 4.0 5.0 [] [] ['Alkaloids'] fungi +HGXMTINJQYBCFF-BYNJWEBRSA-N CC1=NN(NCC(=O)c2ccccc2)C(=O)/C1=N/Nn1c(-c2ccccc2)nc2ccccc2c1=O chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +RGZSQWQPBWRIAQ-HUUCEWRRSA-N CC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)CC1 chembl_34 5.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +MUQMPLOJYUUDDU-UHFFFAOYSA-N Nc1ccccc1C1=NNC(c2ccccn2)C1 chembl_34 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KPSKXMWERBHKIH-UHFFFAOYSA-N Nc1ccccc1C1=NNC(c2cccnc2)C1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZCKUMHXJUBAXSB-UHFFFAOYSA-N Nc1ccccc1C1=NNC(c2ccncc2)C1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KDHZICSNUIOVNS-UHFFFAOYSA-N F[B-]1(F)Nc2ccccc2C2=[N+]1NC(c1ccccn1)C2 chembl_34 4.0 4.0 gram-positive +IZUGLWONBRDDDU-UHFFFAOYSA-N F[B-]1(F)Nc2ccccc2C2=[N+]1NC(c1cccnc1)C2 chembl_34 5.0 gram-positive +UUGMTJCYIAPMLQ-UHFFFAOYSA-N F[B-]1(F)Nc2ccccc2C2=[N+]1NC(c1ccncc1)C2 chembl_34 4.0 gram-positive +JUCNRAJYHMZLOT-RMKNXTFCSA-N COc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1OC chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XKAJCMDZKXOKKP-UXBLZVDNSA-N CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(C)c2)c1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LRSMBOSQWGHYCW-MDGZPELGSA-N CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O chembl_34, spark 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XBFSDEKOTLYPJU-SXZUIPJJSA-N COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C/C=C(\C)CCC=C(C)C chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZUGCRBMNFSAUOC-YRNVUSSQSA-N COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BLZGPHNVMRXDCB-UXBLZVDNSA-N CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +URRBWTMXDNHFJG-WUXMJOGZSA-N O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(-c2ccccc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DSAIYCOKCDZCTB-XBXARRHUSA-N COc1cc(C(=O)/C=C/c2ccc(O)cc2)ccc1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OQSNPMDWFJMKLH-XCVCLJGOSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZSTZCXBJHPAPIQ-XCVCLJGOSA-N O=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)cc1 chembl_34 3.0 3.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XRFKCMNCBQYGRF-RUDMXATFSA-N CC1CCN(c2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)CC1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HFBMQKOXHMXWTH-KPKJPENVSA-N CCN(CC)c1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NOWBABJMULJWPB-UHFFFAOYSA-N Cc1cc(C(=O)CC(Sc2ccc(Cl)cc2)c2ccc(Cl)cc2)ccc1O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MDXNDHXZQVENPU-UHFFFAOYSA-N Bc1ccc(SC(CC(=O)c2ccc(O)c(C)c2)c2ccc(Cl)cc2)cc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FQGVESCZSZNDMF-ZZXKWVIFSA-N COc1ccc(/C=C/C(=O)c2ccc(O)c(C)c2)cc1Br chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OJYMFQUOVFSJRZ-YRNVUSSQSA-N Cc1cc(C(=O)/C=C/c2ccc(N3CCCCC3)cc2)ccc1O chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OAJAFWHLVBVKQH-NYYWCZLTSA-N COc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GFDAXIABYLQZBL-XBXARRHUSA-N Cc1cc(C(=O)/C=C/c2ccc(Cl)cc2)ccc1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YFQLWKPNMHKJHJ-WEVVVXLNSA-N COc1ccc(/C=C/C(=O)c2ccc(O)c(C)c2)cc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WNCXWTPPRZUAKU-BQYQJAHWSA-N O=C(/C=C/c1ccccc1O)c1cccs1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZPLWBJGDXRDLNB-WEVVVXLNSA-N Cc1c(Cl)ccc2cc(/C=C/C(=O)c3ccc(Br)cc3)c(Cl)nc12 chembl_34 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WDYWCBXTJHPOLI-RYYJRZFTSA-N COc1ccc(-c2csc(/N=C/c3cc(/C=C/C(=O)c4ccc(C)cc4)cc(C(C)(C)C)c3O)n2)cc1OC chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KCRWLUOEDXBCGZ-UHFFFAOYSA-N Nc1ccccc1C(=O)CC(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 chembl_34 6.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HCYWKOFAOGVDAS-CMDGGOBGSA-N CC(C)(C)c1cnc(C(=O)/C=C/c2ccccc2F)cn1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +KAGWKBYGGIFWPD-CMDGGOBGSA-N CC(C)(C)c1cnc(C(=O)/C=C/c2ccccc2Cl)cn1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +UPJOMPLCMYNAOJ-RMKNXTFCSA-N CSc1ccc(/C=C/C(=O)c2nnn(-c3c(C)c(C(F)(F)F)cc(Cl)c3Cl)c2C)cc1 chembl_34 5.5 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ONGSLJWSIHGSBZ-JLHYYAGUSA-N Cc1c(C(F)(F)F)cc(Cl)c(Cl)c1-n1nnc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1C chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +FNQNDGXFTQNYNP-ZHACJKMWSA-N Cc1cc(C(=O)/C=C/c2c(C)cn(-c3ccccc3)c2C)c(C)s1 chembl_34 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CTRBDTWKDFGSMI-UHFFFAOYSA-N COc1cc(C(CC(=O)c2ccc(C)cc2)SC(=S)N2CCOCC2)cc(OC)c1OC chembl_34 5.0 [] [] [] gram-negative +SGHYYMWVCABWGC-UHFFFAOYSA-N COc1ccc(C(=O)CC(SC(=S)N2CCOCC2)c2ccc(OC)c(OC)c2)cc1 chembl_34 4.0 [] [] [] gram-negative +BPFPIEMKWQSTOJ-UHFFFAOYSA-N COc1cc(C(CC(=O)c2ccc(C)cc2)SC(=S)N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC chembl_34 4.0 [] [] [] gram-negative +QVBCYMOPPWLTDO-YCRREMRBSA-N O=C(/C=C/c1ccc(O)cc1)c1ccc2c(c1O)CN(Cc1cc(C(F)(F)F)ccc1Cl)CO2 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KQJSQWZMSAGSHN-JJWQIEBTSA-N CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C chembl_34, coadd_03_01-02-2020 6.0 [] ['Triterpenoids'] ['Terpenoids'] gram-positive +LELMPFXYVRLLOE-MHCYKSQBSA-N CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)C5CCNCC5)C(C)(C)C4CC[C@]23C)O1 chembl_34 5.0 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LELMPFXYVRLLOE-WHZNBQNDSA-N CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)C2[C@H](O)CC2[C@@]4(C)CC[C@H](OC(=O)C5CCNCC5)C(C)(C)C4CC[C@]23C)O1 chembl_34 5.5 ['Dammarane and Protostane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ZRSQFDFQUQRMMN-UHFFFAOYSA-N CCC(CC)c1cc(CCN2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc(-c2ccncc2)n1 chembl_34 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QMGKKNDSZCTVJS-UHFFFAOYSA-N Cc1n(Cc2ccc(Cl)cc2)c2ccccc2[n+]1Cc1ccc(Cl)cc1 chembl_34 5.0 5.0 gram-positive +KBRYSOZNTAJTAO-UHFFFAOYSA-N Cc1n(Cc2ccc(Cl)c(Cl)c2)c2ccccc2[n+]1Cc1ccc(Cl)c(Cl)c1 chembl_34 5.0 5.0 gram-positive +IANPARRUGCZAGP-UHFFFAOYSA-N Cc1n(Cc2ccccc2)c2ccccc2[n+]1Cc1ccc(Cl)c(Cl)c1 chembl_34 5.0 5.0 gram-positive +QFVHNRCRKXUBRJ-UHFFFAOYSA-N CN(C)CNC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +MSOORHLGOVMZQM-SDNWHVSQSA-N CCN(CC)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +LVCDPVDPINAPFI-CMBBICFISA-M Cc1ccc(/C=C/c2nc(/C=C3\Sc4ccccc4N3C)c3ccccc3[n+]2C)cc1.[I-] chembl_34 6.0 gram-positive +NHXUQAWMAWOEIY-ZAGWXBKKSA-M Cc1ccc(/C=C/c2nc(/C=C3\Sc4ccccc4N3CCCN3CCC(C)CC3)c3ccccc3[n+]2C)cc1.[I-] chembl_34 6.0 gram-positive +ZLJQPKOCDCXFEG-UHFFFAOYSA-N COC(=O)CSc1ccc2nsnc2c1[N+](=O)[O-] chembl_34 6.0 5.0 gram-positive +UAXCRGCVDSZBKV-UHFFFAOYSA-N CC(C)Cc1ccc(-c2nn(-c3ccccc3)cc2Cn2ccnc2)cc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XYPGTETWTXHXOS-UHFFFAOYSA-N CC(C)(C)c1ccc(-c2nn(-c3ccccc3)cc2Cn2ccnc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +DJUFPMUQJKWIJB-UHFFFAOYSA-N COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PUQQJCONDKZESZ-UHFFFAOYSA-N C=CCNC(=S)NNC(=S)NCC=C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XUFXOAAUWZOOIT-UGEKTDRHSA-N C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 7.0 ['Amino cyclitols', 'Polysaccharides'] ['Saccharides', 'Polyols'] ['Carbohydrates'] acid-fast +MHDLMXOGZFKFQD-UHFFFAOYSA-N Nc1nc(N)c(-c2ccc(C(=O)Nc3cccc(OC(F)(F)F)c3)cc2)c(OCc2cncs2)n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JBYXPOFIGCOSSB-XBLVEGMJSA-N CCCCCC/C=C/C=C/CCCCCCCC(=O)O chembl_34 4.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +SISSQSMZCMEAHK-VDQFEJKLSA-N C=C1C[C@@]23CCC4[C@H](C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 chembl_34 6.0 ['Norkaurane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +XDUTVTQACWYOMX-UHFFFAOYSA-N O=c1[nH]c(=O)c2c(ncn2Cc2ccccc2)[nH]1 chembl_34 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +HETSSARHFAGODR-UHFFFAOYSA-N COc1ccc(-c2nc(O)c3ccccc3n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FINXKFQNFLSJBL-UHFFFAOYSA-N OB(O)c1cnn(-c2cc(Cl)ncn2)c1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +GBLYBAYNQGZGCK-HKMRUAMVSA-N COc1c(N2CC3(CC3)[C@@](C)(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +UOFAYEAZDTZGPQ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CN5CCN(c6ccccc6)CC5)n(Cc5ccccc5)c4=O)CC3)c(F)cc2c1=O chembl_34 5.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CWNRPNNFWOXQNI-UHFFFAOYSA-N CCn1cc(-c2nnc(Nc3ccc(C)cc3)o2)c(=O)c2cc(Br)c(C)nc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JSTJIISOGZCNOU-UHFFFAOYSA-N CCn1cc(-c2nnc(Nc3ccc(OC)cc3)o2)c(=O)c2cc(Br)c(C)nc21 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MBMHZNAUIHOFSP-UHFFFAOYSA-N COc1c(N2CCCCC2)c(F)cc2c(=O)c(C(=O)N3CCSC3)cn(C3CC3)c12 chembl_34 5.0 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +AMFNITZIRFYQBM-UHFFFAOYSA-N COc1c(N2CC3CCCCC3C2)c(F)cc2c(=O)c(C(=O)N3CCSC3)cn(C3CC3)c12 chembl_34 5.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +QFDIHDPWVYXMJO-UHFFFAOYSA-N Cc1ccc(-n2nc(C)c(C(=O)Oc3ncn(-c4ccccc4)n3)c2Cl)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CNPVOMSTCFQERW-RGEXLXHISA-N O=C1Nc2ccccc2/C1=C/c1ccc(OC(=O)c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FYRYSJHDKHBLIK-UYRXBGFRSA-N COc1ccc(C(=O)Oc2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)cc1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HGNJBWJWUUIEEZ-UHFFFAOYSA-N S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Cl)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IIEZXMHCVWWQRW-QFIPXVFZSA-N COc1cc2c(cc1OCCCC(=O)Nc1cc(NC(=O)c3ccc4sccc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CIUKCKQYJONDCO-UHFFFAOYSA-M CCCCCCCOCC[N+]1(C)CCc2ccccc2C1.[I-] chembl_34 4.5 4.0 gram-positive +LGYPKWLPJIGYSZ-UHFFFAOYSA-M CCCCCCCOCC[N+]1(C)CCCc2ccccc21.[I-] chembl_34 6.0 4.0 gram-positive +ZWMOWHVNUHQUFU-UHFFFAOYSA-N CC(=O)Nc1ccc(N2C=C(C(c3c[nH]c4ccc(Br)cc34)c3c[nH]c4ccc(Br)cc34)NN2)cc1 chembl_34 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +IYNPNIHHXQBWBR-UHFFFAOYSA-N Cc1cc(=O)oc2cc(OCc3cn(CCCCCCn4cc(COc5cc6oc(=O)cc(C)c6cc5Cl)nn4)nn3)c(Cl)cc12 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +XCTULAPCHJVWFE-NJZRLIGZSA-N COc1ccccc1/N=C/c1c(OCc2cn(CCC[Si]34OCCN(CCO3)CCO4)nn2)ccc2ccccc12 chembl_34 5.0 4.0 [] [] [] gram-positive +VAESISSZMXKRCH-UHFFFAOYSA-N COc1ccc2nc(Cl)c(C(=O)NCc3cn(C(=O)c4ccc(F)cc4)nn3)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CDRXRTCMIYZBCW-UHFFFAOYSA-N CC(C)c1ccc(-c2cc(-c3ccc(Cl)cc3)nc(OCc3cn(CC(=O)O)nn3)c2C#N)cc1 chembl_34 5.0 5.0 gram-positive +HDYAHUGWORQKTQ-UHFFFAOYSA-N CCOP(=O)(CCCn1cc(Cn2cnc3ccccc3c2=O)nn1)OCC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +OGPNRRSGRNJAPV-UHFFFAOYSA-N CCOP(=O)(CCn1cc(Cn2cnc3ccccc3c2=O)nn1)OCC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SWGRYNXYDQHQQN-UHFFFAOYSA-N CCOP(=O)(CCCCn1cc(Cn2cnc3ccccc3c2=O)nn1)OCC chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +JCADNUQWZIEHPK-UHFFFAOYSA-N Cc1cc(=O)c(O)c(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)o1 chembl_34 5.0 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +QECARUHRXDZMKE-UHFFFAOYSA-N Cn1cc(O)c(=O)cc1C(=O)Nc1ccccc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FQOYMAYUEPAWBS-UHFFFAOYSA-N Cn1cc(O)c(=O)cc1C(=O)Nc1cccnc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RZJVSCJPOABFNB-XFFDNMLMSA-N CO[C@@H]1O[C@H](COCc2cc(=O)c(O)co2)[C@@H](C)[C@H](OCc2cc(=O)c(O)co2)[C@H]1N chembl_34 3.0 3.0 3.0 ['4-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +CYZDOEBHDOBBCZ-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(c3ccc(Cl)cc3)CC2)o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +LATVJAKRFGXWPJ-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +FTYORBNGOIVWEB-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(c3ccccc3)CC2)o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +UBPHGQZROJZENR-UHFFFAOYSA-N CC(=O)c1ccc(N2CCN(Cc3oc(C)cc(=O)c3O)CC2)cc1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +RKUYSXDNSFJDNK-UHFFFAOYSA-N COc1ccccc1N1CCN(Cc2oc(C)cc(=O)c2O)CC1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +JNDCWISDYBPZDJ-UHFFFAOYSA-N COc1cccc(N2CCN(Cc3oc(C)cc(=O)c3O)CC2)c1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +FLSDPVSYKLFYFS-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(c3ccccc3Cl)CC2)o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +AJCRFTAKBLGHFY-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(c3ccccc3F)CC2)o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +HQCIVNGFLWJZDM-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(c3ccc(F)cc3)CC2)o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +NATFQCNCCSAFQG-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1 chembl_34 4.0 fungi +QMYPPIXMDRQDLC-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(Cc3ccccc3)CC2)o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +NODCMMSKGVMZBL-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)o1 chembl_34 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] fungi +GWQMDFQKJJKABP-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCN(c3ccccn3)CC2)o1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CUBQYAUDOIVNDG-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCCCC2)o1 chembl_34 5.0 [] [] [] acid-fast +XRDQULSDWDEBIY-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCCCC2C)o1 chembl_34 5.0 [] [] [] acid-fast +MHMZQELPXHBMRF-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCCC(C)C2)o1 chembl_34 5.0 [] [] [] acid-fast +WCKLGSZVJVSAJL-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCC(C)CC2)o1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +VHEMHWJNNRDCNC-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2C(C)CCCC2C)o1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +YIVMXVWQPWLGGP-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CC(C)CC(C)C2)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LBSVOLVCTFROHL-UHFFFAOYSA-N CCC1CCC(C)N(Cc2oc(C)cc(=O)c2O)C1 chembl_34 5.0 ['4-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] acid-fast +UIBUGHMUVMUWSV-UHFFFAOYSA-N CCCC1CCCCN1Cc1oc(C)cc(=O)c1O chembl_34 5.0 [] [] ['Polyketides'] acid-fast +ZYHUMROYBCXZOK-UHFFFAOYSA-N CCCC1CCN(Cc2oc(C)cc(=O)c2O)CC1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +XNWKVBSWGKMIHW-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCCC(O)C2)o1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +DMIJPLCBZSEDRJ-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCC(O)CC2)o1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +GMLIDJVAUOVLEC-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCC(Cc3ccccc3)CC2)o1 chembl_34 5.0 [] [] ['Polyketides'] acid-fast +GOAJASKYIIPTGD-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCCC(CO)C2)o1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +UXIGJCVTUGFZCX-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCC(CO)CC2)o1 chembl_34 5.0 ['4-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] acid-fast +BJPRZFZZWYBYRG-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCC(c3ccccc3)CC2)o1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +YFQFPWROBBAVRA-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCC(c3ccccn3)CC2)o1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AIEIZARJVXGLET-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCC(c3ccc(O)cc3)CC2)o1 chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +HSWDYVHMDLNJFH-UHFFFAOYSA-N Cc1cc(=O)c(O)c(CN2CCC(N3CCOCC3)CC2)o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TZDJOGLSJZZNBE-UHFFFAOYSA-N CCOC(=O)C1CCN(Cc2oc(C)cc(=O)c2O)CC1 chembl_34 5.0 [] [] [] acid-fast +FETRVXWEYXKPSE-RFLAGFLISA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C/Cn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +JLTFQBJDPJXTDR-TUCSVVMZSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C(\C)Cn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +GXZCOCOVJQNWMU-SOAGAIGUSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C/c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +PABUYRTWVAOUSZ-BMAFUFKNSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C/c4c(Cl)cccc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +PESSBBIGYVZZIE-JMJNUIHMSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C/c4ccccc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +NKZZXPFTXZEKID-SCRDLHCBSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C/c4cccc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1 chembl_34 6.0 gram-positive +SNYBZLOKOXHXCZ-SCRDLHCBSA-N CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C/c4ccc([N+](=O)[O-])cc4)CC3)c(F)c2)C(=O)O1 chembl_34 5.0 gram-positive +YEXPTKNKQPHGOQ-NSHDSACASA-N O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(Cl)Cl chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BLEAWUVPPDXJFJ-LBPRGKRZSA-N O=C(CCl)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GSBZJCGCOKDUFS-YDYPUGOESA-N O=C(/C=C/c1ccccc1O)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2)cc1 chembl_34 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SNLVFPBSCKUQCK-UMVIXXMZSA-N O=C(/C=C/c1ccc(O)cc1)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2)cc1 chembl_34 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IHMPGYDHMYUAKF-YDYPUGOESA-N O=C(/C=C/c1ccccc1F)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2)cc1 chembl_34 6.0 6.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WOBBYRJWHDMTLO-LUZBKYPTSA-N O=C(/C=C/c1cccc(F)c1)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2)cc1 chembl_34 6.0 6.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XTMWRIDWQVNUBS-UMVIXXMZSA-N O=C(/C=C/c1ccc(F)cc1)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2)cc1 chembl_34 6.0 6.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GYDMQKMSWKIQHM-ORJPHBAOSA-N COc1ccc(/C=C/C(=O)c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3)cc2)cc1 chembl_34 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DROOWHSQHMYTLT-UMVIXXMZSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2)cc1 chembl_34 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CUGHQVUIULJJHP-UMVIXXMZSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2)cc1 chembl_34 6.0 6.0 gram-positive +DAIRYPMFYXFTLU-KTZWLYGKSA-N COc1cc(/C=C/C(=O)c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3)cc2)ccc1O chembl_34 6.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GUJVOVLMKOAAMW-CQSZACIVSA-N Cc1nc(C)c(COc2ccc(N3C[C@H](CO)OC3=O)cc2F)nc1C chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +QCMFRKRTBLHGGY-IBGZPJMESA-N Cc1nc(C)c(COc2ccc(N3C[C@H](CNC(=O)c4ccco4)OC3=O)cc2)nc1C chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +YUQSQBFXTIPSMB-SFHVURJKSA-N COCC(=O)NC[C@H]1CN(c2ccc(OCc3nc(C)c(C)nc3C)cc2)C(=O)O1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +CWLSASGPJCFZOB-INIZCTEOSA-N Cc1nc(C)c(COc2ccc(N3C[C@H](CNC(=O)C(Cl)Cl)OC3=O)cc2)nc1C chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +GFYUFTNCXLKFDN-KRWDZBQOSA-N Cc1nc(C)c(COc2ccc(N3C[C@H](CNC(=O)CCl)OC3=O)cc2)nc1C chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +QYZMDSFORQOFMR-SFHVURJKSA-N CC(=O)NC[C@H]1CN(c2ccc(OCc3nc(C)c(C)nc3C)cc2)C(=O)O1 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +ZHLUIYJDACSDBG-KRWDZBQOSA-N Cc1nc(C)c(COc2ccc(N3C[C@H](CNC(=O)c4ccco4)OC3=O)cc2F)nc1C chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +ZGFZJVDIQXCTCE-INIZCTEOSA-N COCC(=O)NC[C@H]1CN(c2ccc(OCc3nc(C)c(C)nc3C)c(F)c2)C(=O)O1 chembl_34 4.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +GTWPLAUHFVYGKL-AWEZNQCLSA-N Cc1nc(C)c(COc2ccc(N3C[C@H](CNC(=O)C(Cl)Cl)OC3=O)cc2F)nc1C chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-positive +TVZFWMSFHYDDJC-HNNXBMFYSA-N Cc1nc(C)c(COc2ccc(N3C[C@H](CNC(=O)CCl)OC3=O)cc2F)nc1C chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +SPCIDVGJFSRFKH-INIZCTEOSA-N CC(=O)NC[C@H]1CN(c2ccc(OCc3nc(C)c(C)nc3C)c(F)c2)C(=O)O1 chembl_34 5.0 ['Pyrazine and Piperazine alkaloids'] ['Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +XMTNBTWCCHELQO-HNNXBMFYSA-N COc1ccc(NC(=S)Nc2ccc(C[C@H]3COC(=O)N3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +IGAADODPQBBWKG-HNNXBMFYSA-N O=C1N[C@@H](Cc2ccc(NC(=S)Nc3ccc(Br)cc3)cc2)CO1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +IIJMUNPZFFAFTJ-AWEZNQCLSA-N O=C(NO)[C@@H]1CN(c2ccc(-c3ccccc3)cc2)C(=O)O1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NMMNHQSPBOYFMB-FQEVSTJZSA-N CS(=O)(=O)CCCOc1ccc(C#Cc2ccc(N3C[C@@H](C(=O)NO)OC3=O)cc2)cc1 chembl_34 5.0 gram-negative +MRAAMVBBFTWIIK-IBGZPJMESA-N CS(=O)(=O)CCOc1ccc(C#Cc2ccc(N3C[C@@H](C(=O)NO)OC3=O)cc2)cc1 chembl_34 4.0 gram-negative +IJDYGYLQJVITAV-INIZCTEOSA-N O=C(NO)[C@@H]1CN(c2ccc(C#Cc3ccccc3)cc2)C(=O)O1 chembl_34 6.0 gram-negative +OCKMFJJURUGILQ-SFHVURJKSA-N O=C(NO)[C@@H]1CN(c2ccc(C#CC#Cc3ccccc3)cc2)C(=O)O1 chembl_34 7.0 gram-negative +FRHCISWARJETDA-SFHVURJKSA-N Nc1ccc(C#CC#Cc2ccc(N3C[C@@H](C(=O)NO)OC3=O)cc2)cc1 chembl_34 8.0 gram-negative +HRPJMWSTWLHUIJ-IBGZPJMESA-N CNS(=O)(=O)c1ccc(C#CC#Cc2ccc(N3C[C@@H](C(=O)NO)OC3=O)cc2)cc1 chembl_34 7.0 gram-negative +LZBQOHCDBPEXRV-KRWDZBQOSA-N O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CCCC3)cc2)C(=O)O1 chembl_34 8.0 gram-negative +WPICPWIIIBCXCV-NJGWPHBESA-N CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +PNPFURXSDWQHEU-HHSVHMRASA-N CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)NCCO)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +HFZYHAGDSBUGMD-NJGWPHBESA-N CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(N)=O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +VANOHTYKXIEDHU-CGWZNCMFSA-N CNC(=O)[C@@H](C)NC(=O)c1c(C)cc2c(c1O)-c1c(cc3c(c1O)C(=O)c1cc(OC)cc(O)c1C3=O)[C@H](O)[C@H]2O[C@@H]1O[C@H](C)[C@H](NC)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +KEIDQQKYKNPXMT-NJGWPHBESA-N CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)NO)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +GKXSZXKCPWPTOL-CGWZNCMFSA-N CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)NOC)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +FNRSXNROOISYSJ-CGWZNCMFSA-N CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)N(C)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +HOWZOPAQLMANRX-HHSVHMRASA-N CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)N(C)OC)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +CNWYOTHOPCDORD-NJGWPHBESA-N CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(=O)N[C@H](C)C(=O)NN)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C chembl_34 5.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] fungi +BUQVWEXMQBUROB-PVRBYLNGSA-M C[S@@+]([O-])[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)[O-].[Na+] chembl_34 4.0 gram-negative +BUQVWEXMQBUROB-UGLOFDESSA-M C[S@+]([O-])[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)[O-].[Na+] chembl_34 4.0 gram-negative +DZZPWABHDWMTRI-JXRCRZSVSA-M O=C([O-])[C@@H](F)ON1C(=O)N2C[C@H]1CC[C@H]2[S@+]([O-])CF.[Na+] chembl_34 4.0 gram-negative +AKSRTPJIXBAMNF-VNULGYTNSA-M NC(=O)C[S@@+]([O-])[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)[O-].[Na+] chembl_34 4.0 gram-negative +CXVUQQTUZYFBDU-PUHCJNMVSA-M O=C([O-])[C@@H](F)ON1C(=O)N2C[C@H]1CC[C@H]2[S@+]([O-])Cc1c[nH]cn1.[Na+] chembl_34 4.0 gram-negative +LMSKFSDNVOWVTP-FNESVVIISA-M N#CC[S@@+]([O-])[C@@H]1CC[C@@H]2CN1C(=O)N2O[C@H](F)C(=O)[O-].[Na+] chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +SYXMLWZINOBVPD-UHFFFAOYSA-M CC(C)(O)c1[se][n+]2ccccc2c1Br.[Cl-] chembl_34 7.0 gram-negative +NLKLUGVCAPFMIE-UHFFFAOYSA-N c1csc([Se][Se]c2cccs2)c1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YWWZCHLUQSHMCL-UHFFFAOYSA-N c1ccc([Se][Se]c2ccccc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GYUJAXOEWGWUSV-UHFFFAOYSA-N Clc1ccc(-c2c[se]c(NN=C3CCSCC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GUTHUEDWHCZASJ-UHFFFAOYSA-N Ic1ccc(-c2c[se]c(NN=C3CCSCC3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LAFSDBCQOXLDIB-UHFFFAOYSA-N Brc1ccc(-c2c[se]c(NN=C3CCSCC3)n2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KKZZRGCEAHSVFG-UHFFFAOYSA-N COc1ccc(-c2c[se]c(NN=C3CCSCC3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BRHGWCISPOALFG-UHFFFAOYSA-N FC(F)(F)c1ccc(-c2c[se]c(NN=C3CCSCC3)n2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IZDZBKGKMZFCGQ-PPJZNODESA-N C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C(/C(=O)OCC)[C@H](O)CO chembl_34 5.0 ['Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +BOJKULTULYSRAS-OTESTREVSA-N C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O chembl_34, spark 4.0 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HJEHCZBYVDDVHT-IMGNELFYSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XQBXYHMAVTWWGK-KIUGHRQESA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GYUJCAIWHGKPGE-PLPDGEENSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C)C(=O)O chembl_34 5.0 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ISDZCZVQQXSFIZ-OMNWVWLUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 5.0 5.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZTRFCJNDILBELZ-AXDPEFILSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RJOYHAPWBDHQBT-OCBLTFARSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ONLSJDIKJYMIKM-NMRBWUJKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZEECNWMWPODNDC-AXDPEFILSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZFACRVDGHJREJV-NMRBWUJKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BWRMYEVNAIQPHB-ABUHBBMPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AIUSLFURDUQQBL-QBLMHZBHSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SCVOJZJBGBLWJN-BAGJQOSJSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WKVBIDNLCRQNSU-QBLMHZBHSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MLHVZGXVUYZWJX-ZFZOHGSKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VGIGVFDFUUAKGU-AXDPEFILSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PMLUKKRFGJKDDC-KCGSKNDTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC chembl_34 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AIVBVLRDPCDYJY-UHFFFAOYSA-N Cc1ccccc1[Se]C(Cn1ccnc1)c1ccc(Cl)cc1 chembl_34 8.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +OLEHDNUFZWVQOP-UHFFFAOYSA-N Cc1ccccc1[Se]CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +DGJDABQTVCRQFW-UHFFFAOYSA-N Cc1cccc([Se]CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JPDIFIUXSUWWFA-UHFFFAOYSA-N CCc1ccccc1[Se]CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +WFMUKZWPPZJOSX-UHFFFAOYSA-N CCc1ccc([Se]CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +IYWCZBHDTGBQKL-UHFFFAOYSA-N COc1cccc([Se]CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SHWAUZZXTRMMQJ-UHFFFAOYSA-N COc1ccc([Se]CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +IQVKXAJTAZSKDA-UHFFFAOYSA-N Cc1ccc(C)c([Se]CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YZILRPCRFYRWOR-UHFFFAOYSA-N Cc1cccc(C)c1[Se]CC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +DRMMYNVKSWTDIN-UHFFFAOYSA-N Cc1cc(C)cc([Se]CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +VWCJMLQCGQEUSH-UHFFFAOYSA-N OC(C[Se]Cc1ccccc1Br)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +NGURICSFKOVJMI-UHFFFAOYSA-N OC(C[Se]Cc1ccccc1Cl)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +YPQIHRMGHHMFQG-UHFFFAOYSA-N OC(C[Se]Cc1cccc(F)c1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +GHSYNCDGQABXGT-UHFFFAOYSA-N OC(C[Se]Cc1ccc(F)cc1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +DFNFMXQIRVYTQM-UHFFFAOYSA-N OC(C[Se]Cc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +PPTGCSSNMDMUCO-UHFFFAOYSA-N Cc1cccc(C[Se]CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PEVKFJQPJKRKBU-UHFFFAOYSA-N Cc1ccc(C[Se]CC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JXHFGXFORGMCHW-UHFFFAOYSA-N COc1cccc(C[Se]CC(O)(Cn2cncn2)c2ccc(F)cc2F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CQSBGXZRRXUVQI-UHFFFAOYSA-N OC(C[Se]c1ccc(F)cc1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +NPZPEALRQNDZEL-MENCHSDRSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QXTHEACXVDLBQY-LQWITFIISA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NKLXWMZGZHDDTO-RYICAFHUSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KLIGLOVRIRJOLR-UJKKYYSESA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +XJERLAYRJWWDRP-IURAFAQNSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DQKFUYCQVORBHT-YCGUNKKRSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CATAKTQZCVFEIW-ZLABENONSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GZNDKVOWEIUFNF-TWFHGFDYSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +GZNDKVOWEIUFNF-GLRAIFHTSA-N N=C(N)NCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VOPGASGUYGVSKG-KKFTURKWSA-N N=C(N)NCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NJDDMESTCUSHKL-TXQFLCJQSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SOUDMGVOTMVKLH-ZOOZCFROSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MGXADEFKRIVYLY-AZDCNYMMSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LGUGFSQPROSJDE-SZNLTQICSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MRMFWYPFZSAXNI-RQJUBWCJSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QVLJKPGWGKVOGX-ZCWJDUOTSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JJDYIDNXQRZYPD-YLOKMDHLSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VELXRUBVKAVYRB-XOTMSDSTSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DDKDMDQQBMDSGI-RAEFPHCTSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MYNWQFYWAUDHJZ-NIRLZCHZSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VGIQMBJFAJZYQW-PZSUGTAISA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WZXMTMFHONOJAS-WYPXIJAXSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 4.0 4.0 ['Cyclic peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZLCSZELRYXDCSV-HSINNHOWSA-N N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O chembl_34 5.0 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BQAUIJIRJJGBFJ-DEOSSOPVSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1ccccc1)Cc1ccccc1 chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +HLRAYIZZVIRFKY-DEOSSOPVSA-N COc1cccc(CN(Cc2cccc(OC)c2OC)[C@@H](CCCn2c(-c3ccccc3)n[nH]c2=S)C(=O)O)c1OC chembl_34 4.5 [] [] ['Alkaloids'] gram-negative +ORKQTXZRASNAHB-AWEZNQCLSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)NCc1c[nH]cn1 chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +YWCRDRKNQRFREX-SFHVURJKSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +YWCRDRKNQRFREX-GOSISDBHSA-N O=C(O)[C@@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 7.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +AMCIJJOXELILQU-UHFFFAOYSA-N S=c1[nH]nc(-c2ccccc2)n1CCCCN(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +SWBOVPMBABPMGI-INIZCTEOSA-N O=C(O)[C@H](Cn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 7.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +DDOXVHFCWFATRN-KRWDZBQOSA-N O=C(O)[C@H](CCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +TYLBDZLHARKWGR-IBGZPJMESA-N O=C(O)[C@H](CCCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 7.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +VXDNYNWJGFZKHP-FQEVSTJZSA-N Cc1[nH]cnc1CN(Cc1nc[nH]c1C)[C@@H](CCCn1c(-c2ccccc2)n[nH]c1=S)C(=O)O chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +ULXPEZTYUMZTOC-SFHVURJKSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1cn[nH]c1)Cc1cn[nH]c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DXFIRCHAKLZTEP-QFIPXVFZSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1ccccn1)Cc1ccccn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RGESWZYYOVQNSU-QFIPXVFZSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1cccnc1)Cc1cccnc1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RFFFAYIDALAVRS-FQEVSTJZSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1cnccn1)Cc1cnccn1 chembl_34 4.5 ['Pyrazine and Piperazine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +POXJHOZXUOXZLG-SFHVURJKSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1cscn1)Cc1cscn1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CZWCAOKGEABAMG-SFHVURJKSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1cncs1)Cc1cncs1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VJYYFVNIIVDENK-IBGZPJMESA-N Cc1[nH]cnc1CN(Cc1c[nH]cn1)[C@@H](CCCn1c(-c2ccccc2)n[nH]c1=S)C(=O)O chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +DJPSPAYEXBJUFA-IBGZPJMESA-N Cn1cncc1CN(Cc1c[nH]cn1)[C@@H](CCCn1c(-c2ccccc2)n[nH]c1=S)C(=O)O chembl_34 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +OPDJOQLJZXXYBP-KRWDZBQOSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1ncc[nH]1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +SQVJUVRSFRBBQY-NRFANRHFSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1ccccc1)Cc1c[nH]cn1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +PUEAKXAPVDLFKK-FQEVSTJZSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1ccccn1)Cc1c[nH]cn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SBIRJIHEGOWOSV-FQEVSTJZSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1cccnc1)Cc1c[nH]cn1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ORNUAXRQEGBTAZ-IBGZPJMESA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1cnccn1)Cc1c[nH]cn1 chembl_34 5.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +PVIARGILXGMVSW-SFHVURJKSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1cscn1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +YUIXMNPJKZXDFK-SFHVURJKSA-N O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1cncs1 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +XBGOPRFXQNWVCV-DEOSSOPVSA-N O=C(O)[C@H](CCCn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 7.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +IELQVWOFXJTAFN-QFIPXVFZSA-N O=C(O)[C@H](CCCn1c(-c2ccc3ccccc3c2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 7.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +BEGNACRNLYKNKO-IBGZPJMESA-N O=C(O)[C@H](CCCn1c(Cc2ccccc2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 7.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +LIHYAKMYZMWXJD-QHCPKHFHSA-N O=C(O)[C@H](CCCn1c(Cc2ccc3ccccc3c2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +XDYYJPADWCCESH-SFHVURJKSA-N O=C(O)[C@H](CCCn1c(C2CCCCC2)n[nH]c1=S)N(Cc1c[nH]cn1)Cc1c[nH]cn1 chembl_34 7.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +UYWSSVKKYIIOCY-JOGFMQJHSA-N C/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)/C(C)=C/C=C/[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@H]1C chembl_34 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MPRFCCZUXDZJNN-FPUXJLNASA-N C/C=C(\CC)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2O)/C(C)=C/C=C/[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@H]1C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GNJRQPNRGTYFPA-GFZLUUDSSA-N C/C=C(\C)[C@H]1OC(=O)[C@H](C)[C@@H](O)/C(C)=C/C=C/[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@H]1C chembl_34 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +FCHHACILJIZKHD-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCNC(=N)N)c(OC)c1 chembl_34 5.0 ['Capsaicins and Capsaicinoids', 'Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ONTAEHRBEROSQG-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCNC(=N)N)c(OC)c1 chembl_34 5.0 ['Capsaicins and Capsaicinoids', 'Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HJYXJPDPMUGQRU-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCNC(=N)N)c(OC)c1 chembl_34 5.0 ['Capsaicins and Capsaicinoids', 'Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +UOFHZMOSCGZRCV-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCCNC(=N)N)c(OC)c1 chembl_34 5.0 4.0 ['Capsaicins and Capsaicinoids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +QLPFYRVYSDSLQY-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCCCNC(=N)N)c(OC)c1 chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +DVRSJDVXVNMXHN-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCCCCCNC(=N)N)c(OC)c1 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MDLZWLIIBAHCHU-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCCCCCCCNC(=N)N)c(OC)c1 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FPJZBJOUTBAOCI-FQEVSTJZSA-N CCCCCCCCC(=O)NCc1ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c(OC)c1 chembl_34 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IKEXOGGPTLWSCV-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCCCNCCN(CCN)CCN)c(OC)c1 chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +ISBHUSZVJWOOEB-UXBLZVDNSA-N COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCCCCNC(=N)N chembl_34 6.0 4.0 ['Capsaicins and Capsaicinoids', 'Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KNBDWIXIDAUELG-XYOKQWHBSA-N COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCCCCCCNC(=N)N chembl_34 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KEOVAHBPNXVRCX-XYOKQWHBSA-N COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCCCCCCNCCN(CCNC(=N)N)CCNC(=N)N chembl_34 6.0 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +DZNBDLMWXYMDPV-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCNC(=N)N)c(OCCCCNC(=N)N)c1 chembl_34 6.0 4.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +PADBGRLZVGGFPY-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCCCNC(=N)N)c(OCCCCCCNC(=N)N)c1 chembl_34 6.0 6.0 ['Bicyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +UYDGHYDWZADKDG-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCCC(CC)NC(=N)N)c(OCCCCCC(CC)NC(=N)N)c1 chembl_34 6.0 6.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +IHFUNQOCKMIGLD-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCCCNCCN(CCNC(=N)N)CCNC(=N)N)c(OCCCCCCNCCN(CCNC(=N)N)CCNC(=N)N)c1 chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FVCXJEARGRYNPB-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(OCCCCCCCCCCCCNC(=N)N)c(OC)c1 chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Alkaloids', 'Fatty acids'] gram-positive +ONXPEAMGPHMWSO-KCHLEUMXSA-N CCCCCCCCC(=O)NCc1ccc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c(OC)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LVHHYWFCRQIOJG-UHFFFAOYSA-N C=CCc1ccc(O)c(Oc2ccc(C(=O)CC)cc2)c1 chembl_34 4.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +PVBPKMGVTCBGSJ-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1O chembl_34 4.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +NARAMXRXWRNICH-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)NCC.[Br-] chembl_34 4.0 4.0 gram-positive +LVSWXSNHHFKVIL-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)NCCC.[Br-] chembl_34 4.0 4.0 gram-positive +SEQAHWHKPLCVEC-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)NCCCC.[Br-] chembl_34 4.0 4.0 gram-positive +OVNOSDUCTKRXPS-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)NCCCCC.[Br-] chembl_34 5.0 4.0 gram-positive +IHYMHTNKTMYIBC-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)NCCCCCC.[Br-] chembl_34 6.0 4.0 gram-positive +PIPAQKIKOGQLDG-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)N(CC)CC.[Br-] chembl_34 4.0 4.0 gram-positive +JMBNHIPJEYFQJD-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)N(CCC)CCC.[Br-] chembl_34 5.0 4.0 gram-positive +GXNBIBKRGWSOIJ-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)N(CCCC)CCCC.[Br-] chembl_34 5.0 4.0 gram-positive +VOIWQIQATRGCKC-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)N1CCOCC1.[Br-] chembl_34 4.0 4.0 gram-positive +GJWSWTZWWNNQMP-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCC[N+](C)(C)CC(=O)N1CCCC1.[Br-] chembl_34 4.0 4.0 gram-positive +JTQCPJHLGQYUSA-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)NCC.[Br-] chembl_34 4.0 4.0 gram-positive +HVBYHXSYHIKNSH-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)NCCC.[Br-] chembl_34 4.0 4.0 gram-positive +WKICQUCJSWKZLK-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)NCCCC.[Br-] chembl_34 5.0 4.0 gram-positive +CKVCKGJYTNZVQX-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)NCCCCC.[Br-] chembl_34 5.0 5.0 gram-positive +UITAKWZWNYLDRK-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-] chembl_34 6.0 4.0 gram-positive +RJFKAHZTUINWTL-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)N(CC)CC.[Br-] chembl_34 4.0 4.0 gram-positive +XDYRFPQZGRUJIH-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)N(CCC)CCC.[Br-] chembl_34 5.0 4.0 gram-positive +JBETUNYFAZKRLF-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)N(CCCC)CCCC.[Br-] chembl_34 5.0 4.0 gram-positive +KCEBLGRGALADLE-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)N1CCOCC1.[Br-] chembl_34 4.0 4.0 gram-positive +JXPIMIGIBWCZTA-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCC[N+](C)(C)CC(=O)N1CCCC1.[Br-] chembl_34 4.0 4.0 gram-positive +OHHZAIYBRKKPRH-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)NCC.[Br-] chembl_34 4.0 4.0 gram-positive +SWFAXKWSXUPKAP-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)NCCC.[Br-] chembl_34 4.0 4.0 gram-positive +ULUVSUGKJQPEGF-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)NCCCC.[Br-] chembl_34 5.0 4.0 gram-positive +XTQJZEWHYHWPRJ-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)NCCCCC.[Br-] chembl_34 5.0 4.0 gram-positive +GTBULMPVHDPHKG-UHFFFAOYSA-N C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)NCCCCCC.[Br-] chembl_34 5.0 4.0 gram-positive +OJCPLFBMCJXUFJ-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)N(CC)CC.[Br-] chembl_34 4.0 4.0 gram-positive +RFDRAHZXGFNIFE-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)N(CCC)CCC.[Br-] chembl_34 4.0 4.0 gram-positive +ATLPOMWFGLVVKH-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)N(CCCC)CCCC.[Br-] chembl_34 5.0 4.0 gram-positive +HRGOISJSGFQHPL-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)N1CCOCC1.[Br-] chembl_34 4.0 gram-positive +HCFRJOHAIFFQQB-UHFFFAOYSA-M C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCC[N+](C)(C)CC(=O)N1CCCC1.[Br-] chembl_34 5.0 4.0 gram-positive +MMQOTICGOOXJFX-UHFFFAOYSA-N Br.C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCSC(=N)N chembl_34 4.0 4.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +KCAFZGIQGMITFQ-UHFFFAOYSA-N Br.C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCSC(=N)N chembl_34 4.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +YNVRXRBQXKBTLY-UHFFFAOYSA-N Br.C=CCc1cccc(Oc2ccc(C(=O)CC)cc2)c1OCCCCSC(=N)N chembl_34 5.0 4.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +NGMPFSKHIFVXRI-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(C)CCOc1ccccc1Oc1ccc(C(=O)CC)cc1.[Br-] chembl_34 5.0 gram-positive +OCBVKFFMVZQPFW-UHFFFAOYSA-N CCCCCCNC(=O)C[N+](C)(C)CCCOc1ccccc1Oc1ccc(C(=O)CC)cc1.[Br-] chembl_34 5.0 gram-positive +SVCJIXFZXYYEGI-WXUXLFFBSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C(C)=O)c3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +MTECHHRMYJTTMW-SNTJWUIVSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C(=O)/C=C/c3ccccc3)c3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YBQXXDDPMBISLY-FWFIUMGDSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3ccccc3)c3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VAJNHWQWAWVQQI-VPBIPTBPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCNc3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RGHRTMPAMYMRQI-WXUXLFFBSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C(C)=O)c3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JPCUTOPPCOGGFX-SNTJWUIVSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C(=O)/C=C/c3ccccc3)c3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TWKVGTOGJSCARN-TVMUYNBQSA-N CCCCN(CCCN1C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]12)c1ccnc2ccccc12 chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DFQIBENPAJZVPH-VPBIPTBPSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCNc3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KWLJJJBTTJMGER-JJZRBXNYSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C(=O)c3ccccc3)c3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VRJOORYUXSTATG-XYJDDUJBSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C(=O)CCc3ccccc3)c3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NFISFLOGPLJYJA-JJZRBXNYSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C(=O)c3ccccc3)c3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +OFMVVEQDQHFIFZ-LKZGYYAJSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(C)c3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 7.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +TUTYZCLDRPLFNG-FWFIUMGDSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3ccccc3)c3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IECPQWUAQYFKQD-WQKMXDGHSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOc3ccnc4ccccc34)C(=O)O[C@]12C chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JHBYBQDVCPDFCC-WQKMXDGHSA-N CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCn3ccc(=O)c4ccccc43)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JQMACDQCTNFQMM-QAOHEUSVSA-N CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)[C@H](C)O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AVXQPEKZIGPIJW-UHFFFAOYSA-N CC(C)c1ccc(Cn2ccc3c4c(N)nc(NC5CC5)nc4ccc32)cc1 chembl_34 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CKQXMSDRDDHCOR-UHFFFAOYSA-N Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc(-c3ccccc3)cc2)n1 chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +XWLYGTBPDHHEPL-SANMLTNESA-N CCCCCCCCCCN(Cc1cccc2ccccc12)C(=O)[C@@H](N)CCCCN chembl_34, spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +VUPOTURDKDMIGQ-UHFFFAOYSA-N O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +MCFPGGQGROZGLY-UHFFFAOYSA-N Cn1ncc2c3c(C#N)c4ccccc4nc3ccc21 chembl_34 5.0 gram-positive +GQDMQDWDMHGGOJ-UHFFFAOYSA-N CCn1ncc2c3c(C#N)c4ccccc4nc3ccc21 chembl_34 6.0 gram-positive +IPLFSPLCPWZVHQ-UHFFFAOYSA-N CCCn1ncc2c3c(C#N)c4ccccc4nc3ccc21 chembl_34 6.0 gram-positive +PZUZYNVAKMJYKF-UHFFFAOYSA-N CCCCn1ncc2c3c(C#N)c4ccccc4nc3ccc21 chembl_34 6.0 gram-positive +XPEGEMAMDGIVOA-UHFFFAOYSA-N Cn1ncc2c3c(C#N)c4ccc(Br)cc4nc3ccc21 chembl_34 6.0 gram-positive +JWFXOAHGTVHRHS-UHFFFAOYSA-N CCn1ncc2c3c(C#N)c4ccc(Br)cc4nc3ccc21 chembl_34 6.0 gram-positive +ASQHHLLBIRSRMD-UHFFFAOYSA-N CCCn1ncc2c3c(C#N)c4ccc(Br)cc4nc3ccc21 chembl_34 6.0 gram-positive +UOFTXYPQFYFHLB-UHFFFAOYSA-N CC(C)Cn1ncc2c3c(C#N)c4ccc(Br)cc4nc3ccc21 chembl_34 5.0 gram-positive +HPRCSUOJCUUKCH-FZKWRIDDSA-N O=C(O)c1ccc(-n2cc(/C=N\N(c3ccccc3)c3ccccc3)c(-c3cc4cc(F)ccc4oc3=O)n2)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +AGZBXBKNJCFKJS-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2Cl)c(Oc2cccc(Cl)c2)c1C1N=C(N)NC(NCCc2ccccc2)=N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YMYJWEQMDOPQIX-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2Cl)c(Oc2ccc(Cl)cc2)c1C1N=C(N)NC(NCCc2ccccc2)=N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ZKSJMXRNKHMDPV-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2Cl)c(Oc2ccc(Cl)cc2Cl)c1C1N=C(N)NC(NCCc2ccccc2)=N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ZLHZLNNHOCILTC-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2Cl)c(Oc2cccc(Br)c2)c1C1N=C(N)NC(NCCc2ccccc2)=N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +LSEIFLXBNYITDE-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2Cl)c(Oc2ccc(Br)cc2)c1C1N=C(N)NC(NCCc2ccccc2)=N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +VGOISMTWXFWIBI-UHFFFAOYSA-N Cc1ccc(Oc2c(C3N=C(N)NC(NCCc4ccccc4)=N3)c(C)nn2-c2ccc(Cl)cc2Cl)cc1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +JIDIUOISQRBVIT-UHFFFAOYSA-N Cc1ccc(Oc2c(C3N=C(N)NC(NCCc4ccccc4)=N3)c(C)nn2-c2ccc(Cl)cc2Cl)c(C)c1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +CHVVXKNYJXIFOP-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2Cl)c(Oc2cccc(C(F)(F)F)c2)c1C1N=C(N)NC(NCCc2ccccc2)=N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +XRDMOHWGOSWNPO-UHFFFAOYSA-N Cc1nn(-c2ccc(Cl)cc2Cl)c(Oc2ccc3ccccc3c2)c1C1N=C(N)NC(NCCc2ccccc2)=N1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +DFKCVALTQOIDCO-FJEPWZHXSA-N O=C(O)c1ccc(-n2cc(/C=N/c3ccc(Cl)cc3Cl)c(-c3ccc4ccccc4c3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +DRORXRUGVJVCES-FJEPWZHXSA-N O=C(O)c1ccc(-n2cc(/C=N/c3cccc(Cl)c3F)c(-c3ccc4ccccc4c3)n2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DLZWQCCQJDDDLF-KPGMTVGESA-N O=C(O)c1ccc(-n2cc(/C=N/c3ccc(C(F)(F)F)cc3)c(-c3ccc4ccccc4c3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +JZRGCUJFJFYJCX-UHFFFAOYSA-N COc1[nH]nc2nncnc12 chembl_34 4.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MDQLPWLIONUSJE-UHFFFAOYSA-N COc1nnc2n(OC)ncnc1-2 chembl_34 4.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +IOTXSIGGFRQYKW-UHFFFAOYSA-N CCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FYTSRMVABWRJBB-FMFFXOCNSA-N O=C(O)c1ccc(-n2cc(/C=N/N(c3ccccc3)c3ccccc3)c(-c3cc4ccccc4oc3=O)n2)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GLQVWGKGQAWOKP-QQXSKIMKSA-N COc1ccc(Nc2n[nH]c(/N=C\c3ccccc3)c2C(=O)Nc2ccc(C)cc2)cc1 chembl_34 5.0 [] [] [] gram-positive +PEWCJCYRYFEIGE-UHFFFAOYSA-N Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccn3c2Cc2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +PUWHHXAHCUUIDW-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(Cl)cc3Cl)c(-c3cccc(F)c3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +BKZWWSQVOXBHTG-KKMKTNMSSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3cccc(Cl)c3F)c(-c3cccc(F)c3)n2)cc1 chembl_34 6.0 [] [] [] gram-positive +PJKPKOQVCMZANY-DHRITJCHSA-N O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c(-c3cccc(F)c3)n2)cc1 chembl_34 6.0 gram-positive +OQTCPCINIZUPFE-UHFFFAOYSA-N CC(C)(C)c1cc(NC(=O)c2cccc(F)c2)n(-c2ccc(Cl)cc2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SLBDMZPNJYOKBL-UHFFFAOYSA-N COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cccc(Cl)c2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +URVWCFPPLXFIHZ-UHFFFAOYSA-N CCOC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MJDVJHXYKPTDNU-NTEUORMPSA-N O=C(/C=C/c1cccc(F)c1)N1N=C(c2ccncc2)OC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 5.0 [] [] [] gram-positive +HFPYIUZPIMFMPL-OVCLIPMQSA-N O=C(/C=C/c1ccc(F)cc1)N1N=C(c2ccncc2)OC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 5.0 [] [] [] gram-positive +LZKFEFUWMAMVHG-OVCLIPMQSA-N O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccncc2)OC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 chembl_34 5.0 gram-positive +BOJBYSOGQXJVGN-PKAZHMFMSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)C(=O)N1CCCn1ccc2ccccc21 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FQTLRPIELCIGHJ-DIBXZPPDSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)C(=O)N1CCCn1ccc2ccccc21 chembl_34 4.0 gram-positive +WMIARBGSSDWYNW-DIBXZPPDSA-N O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C(=O)N1CCCn1ccc2ccccc21 chembl_34 5.0 gram-positive +HTFLPVFPLJEPPR-CSKARUKUSA-N Cc1nn(-c2ccccc2)c(Cl)c1/C=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 5.0 gram-positive +VSIHFOGKVNRWPG-LCYFTJDESA-N Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\Br)C(=O)C1C(=O)N(C)C(=O)N(C)C1=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZVBNOGYQFFCETC-UHFFFAOYSA-N COc1ccc(C(=O)Nc2c(C(N)=O)cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 chembl_34 5.0 gram-positive +IKHIKHFXRDCNPS-UHFFFAOYSA-N Cc1ccc(C(=O)Nc2c(C(N)=O)cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 chembl_34 4.0 gram-positive +JFAXKRASQIFNFS-UHFFFAOYSA-N NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1NC(=O)c1ccc(Cl)cc1 chembl_34 4.0 gram-positive +BILIEOVCMFPORY-UHFFFAOYSA-N NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1NC(=O)c1ccc(Br)cc1 chembl_34 5.0 gram-positive +NIAFXVQMJSORNJ-UHFFFAOYSA-N NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1NC(=O)c1cccc(Cl)c1 chembl_34 4.0 gram-positive +UJLZZYWZVPDTOK-UHFFFAOYSA-N NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1NC(=O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 gram-positive +WWNSNYPTNLKCDA-UHFFFAOYSA-N NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1NC(=O)c1ccccc1 chembl_34 4.0 gram-positive +ZODCIZNXEGCTTI-UHFFFAOYSA-N CC(=O)Nc1c(C(N)=O)cnn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] chembl_34 4.0 gram-positive +KZKYFNFWHDMEHA-UHFFFAOYSA-N c1ccc(-c2cnn3c4c(cnc23)CCCCCC4)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +MUHSCYRKHNZUFX-UHFFFAOYSA-N CC(=O)c1c(N2Cc3nn(C)c(N)c3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JDPMWIHDCREYTJ-UHFFFAOYSA-N Cc1nc(-c2ccc3ccccc3c2)sc1-c1nnc(N2CC(O)C2)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GFFYMRBYHHALPF-UHFFFAOYSA-N Cc1nc(-c2ccc3ccccc3c2)sc1-c1nnc(NN)o1 chembl_34 5.0 [] [] [] gram-positive +XDDDLFQRLRMEKA-UHFFFAOYSA-N Cc1nc(-c2ccc3ccccc3c2)sc1-c1nnc(NC(=N)N)o1 chembl_34 6.0 [] [] [] gram-positive +WYIDCGBFENTLMM-UHFFFAOYSA-N CNC(=N)Nc1nnc(-c2sc(-c3ccc4ccccc4c3)nc2C)o1 chembl_34 5.0 [] [] [] gram-positive +FAQIEFNAKXCPBR-UHFFFAOYSA-N Cc1nc(-c2ccc3ccccc3c2)sc1-c1nnc(NC(=N)N2CCNCC2)o1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +YJUJUZKEIAYPHI-UHFFFAOYSA-N Nc1scc(-c2ccc(F)cc2)c1-c1nnc(S)o1 chembl_34 5.0 [] [] [] gram-positive +NOYAIUHSFKTCLU-GASCZTMLSA-N C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(C(F)(F)F)cc4)o3)cc2)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +FYWHWQBIGQMEQE-GASCZTMLSA-N Cc1cc(C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)ccc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +HOWQNHQUQVCEBO-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(N2CC(O)C2)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +TXRNUENZLCJTAT-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NC(=N)N2CCN(C)CC2)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PDLSDUBTUGMKEZ-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NC(=N)N2CCOCC2)o1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AXMNUJQZPMNZKT-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NC(=N)N)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +LTOGDHWOZRADEN-UHFFFAOYSA-N Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1nnc(NN)o1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +PRZRCIOHTLSDMT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5ccccc5Cl)o4)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KPAJQEDFRMRYJZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5ccccc5C)o4)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +AAKYORVMVXULND-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5cccc(C)c5)o4)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +XSSFALFWZDZTNG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5cccc(OC)c5)o4)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JDKQHCSOPPCZGJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5ccc(OC)cc5)o4)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WAIREAGMQJFTLW-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5ccc(C#N)cc5)o4)CC3)cc21 chembl_34 6.0 gram-positive +CKDYWBCITKDQSI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nnc(-c5ccc(F)cc5Cl)o4)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +VXXABBCKKUKMPI-UHFFFAOYSA-L C=C(C)C(=O)OCC[N+](C)(C)Cc1nnc(CCCCc2nnc(C[N+](C)(C)CCOC(=O)C(=C)C)o2)o1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +RJTMYJMPWCKXFO-UHFFFAOYSA-L C=C(C)C(=O)OCC[N+](CC)(CC)Cc1nnc(CCCCc2nnc(C[N+](CC)(CC)CCOC(=O)C(=C)C)o2)o1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +CHDIMSFASMUJJQ-UHFFFAOYSA-N C=CCCCCCCCc1nnc(-c2ccco2)o1 chembl_34 5.0 [] [] [] gram-positive +HLSITOKJBMTIGW-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCc1nnc(-c2ccco2)o1 chembl_34 5.0 [] [] [] gram-positive +DANRRYQFXCDHTH-SOFGYWHQSA-N CCCC(O)C/C=C/CCCCCCc1nnc(-c2ccco2)o1 chembl_34 5.0 [] [] [] gram-positive +CONQBCVWPREQAO-VOTSOKGWSA-N CCCCC/C=C/CCC(O)CCCCCCc1nnc(-c2ccco2)o1 chembl_34 5.0 [] [] [] gram-positive +GWOZOIFDYWYFEW-UHFFFAOYSA-N CCCCCCCCCCCCCCc1nnc(-c2ccco2)o1 chembl_34 5.0 [] [] [] gram-positive +GLLIHTSUZYVKAP-UHFFFAOYSA-N CCCCCCCCCCCCCCC(Br)c1nnc(-c2ccco2)o1 chembl_34 5.0 [] [] [] gram-positive +UJJWSPWPSIZKIA-UHFFFAOYSA-N C=CCCCCCCCc1nnc(-c2ccccc2Cl)o1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LMSZJVYRQYYKKD-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCc1nnc(-c2ccccc2Cl)o1 chembl_34 5.0 [] [] [] gram-positive +SBWARLVNZUXKGL-SOFGYWHQSA-N CCCC(O)C/C=C/CCCCCCc1nnc(-c2ccccc2Cl)o1 chembl_34 5.0 [] [] [] gram-positive +GXTVLJWBRIFOLK-VOTSOKGWSA-N CCCCC/C=C/CCC(O)CCCCCCc1nnc(-c2ccccc2Cl)o1 chembl_34 5.0 [] [] [] gram-positive +JOPXXWLIASYXPD-UHFFFAOYSA-N CCCCCCCCCCCCCCc1nnc(-c2ccccc2Cl)o1 chembl_34 5.0 [] [] [] gram-positive +MFZGSOMHIPCFMU-UHFFFAOYSA-N CCCCCCCCCCCCCCC(Br)c1nnc(-c2ccccc2Cl)o1 chembl_34 5.0 [] [] [] gram-positive +ZGZUBUABHWXRRP-UHFFFAOYSA-N Cn1c(-c2nnc(-c3ccccc3O)o2)cc(Br)c1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +AEFZJXAISNZANP-UHFFFAOYSA-N Cn1c(-c2nnc(Cc3ccccc3)o2)cc(Br)c1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IJNUKTPFJCIMAK-UHFFFAOYSA-N Cn1c(-c2nnc(-c3ccc(N)cc3)o2)cc(Br)c1Br chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HJJRCGYVUYKTGS-UHFFFAOYSA-N Cn1c(-c2nnc(-c3ccc(Cl)cc3)o2)cc(Br)c1Br chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +CYABPEOZCYBCPZ-UHFFFAOYSA-N COc1ccc(-c2nnc(-c3cc(Br)c(Br)n3C)o2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SRSRKQOABFCSLS-UHFFFAOYSA-N Cn1c(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc(Br)c1Br chembl_34 6.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-positive +HWCAJLXYANPUTL-BQYQJAHWSA-N Cn1c(-c2nnc(/C=C/c3ccccc3)o2)cc(Br)c1Br chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UWBBQYZSVDCFCE-UHFFFAOYSA-N Cn1c(-c2nnc(-c3cc(F)ccc3Cl)o2)cc(Br)c1Br chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +HNIOBBPMVPXFFV-UHFFFAOYSA-N Cn1c(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(Br)c1Br chembl_34 6.0 gram-positive +ISYVLOJMDWODLD-UHFFFAOYSA-N Cn1c(-c2nnc(-c3cc(Br)c(Br)[nH]3)o2)cc(Br)c1Br chembl_34 6.0 ['Imidazole alkaloids', 'Pyrrole alkaloids'] ['Proline alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +BSVQMUXTSASQQH-UHFFFAOYSA-N C=Cc1ccc(Oc2nnc(-c3cc(Br)c(Br)n3C)o2)c(OC)c1 chembl_34 5.0 [] [] [] gram-positive +FXTRGDUYFSCIPV-UHFFFAOYSA-N Cn1c(-c2nnc(-c3ccncc3)o2)cc(Br)c1Br chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +KANOABMCSJGKKU-UHFFFAOYSA-N Cn1c(-c2nnc(-c3ccccc3)o2)cc(Br)c1Br chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CFNJIYVOKXICAQ-UHFFFAOYSA-N Cc1ccc(OCc2nnco2)c(C(=O)c2cccc(Cl)c2)c1 chembl_34 4.0 [] [] [] gram-positive +ZGERZQXLBGWDCL-UHFFFAOYSA-N Cc1nnc(-c2ccc(O)cc2)o1 chembl_34 5.0 [] [] [] gram-positive +GHNRDIUTVGQLLK-UHFFFAOYSA-N COc1ccc(-c2nnc(C)o2)cc1 chembl_34 5.0 [] [] [] gram-positive +ROKWABIDGRHMRT-UUASQNMZSA-N Cc1nc(/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)c2ccc([N+](=O)[O-])cc2)no1 chembl_34 4.0 gram-positive +GEVYVXUHLDXBGT-PXNMLYILSA-N Cc1nc(/C(=C\c2coc3cc(C)c(Cl)cc3c2=O)c2ccc([N+](=O)[O-])cc2)no1 chembl_34 5.0 gram-positive +RFJYFTWVMDGDTN-UHFFFAOYSA-N O=c1c(Br)cnc2onc(-c3ccc(Cl)cc3)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NMXXDMAASYDODO-UHFFFAOYSA-N O=c1c(Br)cnc2onc(-c3ccc(Br)cc3)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KHJBTNDVMPDRSP-UHFFFAOYSA-N O=c1c(Br)cnc2onc(-c3ccccc3Cl)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CQEYJBQGLNJKBF-UHFFFAOYSA-N O=c1c(Br)cnc2onc(-c3cccc(Cl)c3Cl)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +QNCWDVCQNXSLEK-UHFFFAOYSA-N O=c1c(Br)cnc2onc(-c3cccc(F)c3F)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +FAWNHMRIACRHSM-UHFFFAOYSA-N O=c1c(Br)cnc2onc(-c3c(F)cccc3F)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +BRAYWXZTWQXJTJ-UHFFFAOYSA-N O=c1c(Br)cnc2onc(-c3ccc(F)cc3F)n12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IQSHAJFLQMDLDV-UHFFFAOYSA-N O=c1c(Br)cnc2onc(-c3ccccc3)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WJASEAGGDBXNJZ-UHFFFAOYSA-N Cc1ccc(-c2noc3ncc(Br)c(=O)n23)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +AZLRHMKAAZIVEN-UHFFFAOYSA-N O=c1c(F)cnc2onc(-c3ccc(Cl)cc3)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +MDRSQADXGPFABV-UHFFFAOYSA-N O=c1c(F)cnc2onc(-c3ccc(Cl)cc3Cl)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +JWAIUVPOELXGJS-UHFFFAOYSA-N O=c1c(F)cnc2onc(-c3cccc(Cl)c3Cl)n12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZZNVOWHSRGZHAU-UHFFFAOYSA-N O=c1c(F)cnc2onc(-c3cccc(F)c3F)n12 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VYDIEFGJAMWLIP-UHFFFAOYSA-N O=c1c(F)cnc2onc(-c3c(F)cccc3F)n12 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +ZILKHRPDZLJTQY-UHFFFAOYSA-N O=c1c(F)cnc2onc(-c3ccc(F)cc3F)n12 chembl_34 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +QAWBIEIZDDIEMW-FPYGCLRLSA-N O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VCQGNUWOMLYNNG-UHFFFAOYSA-N O=C(O)c1ccc(-c2ccc3cc(O)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1 chembl_34 6.0 [] [] [] gram-positive +WLLOBDXUIMMLIA-UHFFFAOYSA-N COC1=CC(=O)c2c(c(OC)c3cc(C)oc(=O)c3c2O)C1=O chembl_34 4.0 ['Isocoumarins', 'Naphthoquinones'] ['Naphthalenes', 'Coumarins'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +YJAPDIVWYCOPNE-LUSGHDGPSA-N C=C(C)CCC(CC1(CC=C(C)C)C(=O)C(C(CCC)CC(=O)O)=C2O[C@H](C)[C@@H](C)C(=O)C2=C1O)C(=C)C chembl_34 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +JOTAXNOOGLJFBN-LUSGHDGPSA-N C=C(C)C(CC=C(C)C)CC1(CC=C(C)C)C(=O)C(C(CCC)CC(=O)O)=C2O[C@H](C)[C@@H](C)C(=O)C2=C1O chembl_34 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +DBBCBZIFZYILRL-FNORWQNLSA-N CCCCOC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +MVBSOBMQLAJJRB-CSKARUKUSA-N CCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +SGTCGCCQZOUMJJ-YMILTQATSA-N COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +UILQHUKSFUOOLH-MCGHDPRASA-N C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +KGELVXQPIUKGCO-KXQRDGDESA-N C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(=O)O chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +RROUABPKRUXIBP-UHFFFAOYSA-N Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccccc1 chembl_34 4.0 gram-negative +LFVVNPBBFUSSHL-UHFFFAOYSA-N CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC chembl_34, spark 7.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YNCLPFSAZFGQCD-UHFFFAOYSA-N N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-positive +STCYOCMORBPCHX-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NHOMWKRZGJUJPD-UHFFFAOYSA-N C=Cn1c(SCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nnc1-c1ccccc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +DJZXAFUAGKPUDK-FMCGGJTJSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccccc5)C4=O)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +PRLAUCMPGXNERJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4c(O)ccc5ccccc45)CC3)c(F)cc2c1=O chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +CVGKAAMYRHVXMX-UHFFFAOYSA-N C=CCn1c(SCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nnc1-c1ccccc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VZNLODWKDFCJMT-MSXFZWOLSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccc(OC)cc5)C4=O)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +WEIWQQOHMJFWKO-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccn5)oc4=S)CC3)c(F)cc2c1=O chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +NFOVXZXRVGSVTI-UHFFFAOYSA-N O=C(CSC(=S)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1cccc(Cl)c1 chembl_34 8.0 7.5 [] [] ['Alkaloids'] gram-positive +NOWFWFQEVDKTSH-UHFFFAOYSA-N O=C(CSC(=S)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccccc1Cl chembl_34 7.0 8.0 [] [] ['Alkaloids'] gram-negative +IUYGTPAQBRLGOC-UHFFFAOYSA-N COc1cc(C=O)cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1O chembl_34 8.0 8.0 [] [] ['Alkaloids'] gram-positive +NGLNDCDTQYGZLV-MXAYSNPKSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccc(N(C)C)cc5)C4=O)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +CADLQPDHYIFDDI-KSEXSDGBSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccc(F)cc5)C4=O)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +HJBLVWFOTXOHJY-KSEXSDGBSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccc(Cl)cc5)C4=O)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +VBIYQNKJUAUKSX-AQHIEDMUSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccc(Cl)cc5Cl)C4=O)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +PODCNZBYNJREGJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccnc5)oc4=S)CC3)c(F)cc2c1=O chembl_34 8.0 8.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JJACRKPZNOZOQW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4c5ccccc5C(=O)N(c5ccc(Cl)cc5)C4c4ccccc4)CC3)c(F)cc2c1=O chembl_34 7.0 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +MXYAXUHNENELGN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CN4c5ccccc5C(=O)N(c5ccc(Br)cc5)C4c4ccccc4)CC3)c(F)cc2c1=O chembl_34 7.0 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LZGRXSPFCMUCTA-NXEFEZKASA-N CO/N=C1/C(=O)N(Cc2cn(CC(=O)N3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)CC3C)nn2)c2ccc(F)cc21 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DISJDLUORBTLQE-JEIPZWNWSA-N COc1c(N2CCN(/N=N/c3nc(C)cc(C)n3)CC2)c(F)cc2c(=O)c(C(=O)C(C(C)=O)C(C)=O)cn(C3CC3)c12 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +LJKRWTQLIPVYHZ-ULDVOPSXSA-N CCOc1cc(OCC)nc(/N=N/N2CCN(c3c(F)cc4c(=O)c(C(=O)C(C(C)=O)C(=O)OC)cn(C5CC5)c4c3OC)CC2)n1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +LHEISSMFTKRHDM-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5c(=O)[nH]4)CC3)c(F)cc2c1=O chembl_34 8.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +USOUEBIBAOCEFV-ULIFNZDWSA-N CC(=O)C(C(C)=O)C(=O)c1cn(C2CC2)c2cc(N3CCN(/N=N/c4nc(C)cc(C)n4)CC3)c(F)cc2c1=O chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +VXBVJTSBNFTGQE-UHFFFAOYSA-N COc1ccc2nc(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[nH]c(=O)c2c1 chembl_34 8.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +FNRRWUAAUTVVEA-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(Cc4nc5ccccc5c(=O)[nH]4)CC3)c(F)cc2c1=O chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WPIOTGUDOCLUKS-XAHDOWKMSA-N CCOc1cc(OCC)nc(/N=N/N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)C(C(=O)OC)C(=O)OC)cn4C3CC3)CC2)n1 chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ICQPKDPEKQFIHL-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)c(F)cc2c1=O chembl_34 8.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HJDCNHMRDABDBL-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5cc(Cl)ccc5c(=O)[nH]4)CC3)c(F)cc2c1=O chembl_34 8.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +KXIBAJNAIOZESX-UHFFFAOYSA-N COc1ccc2nc(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4)CC3)[nH]c(=O)c2c1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OJFLMGNVOHFBMZ-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)c(F)cc2c1=O chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +IFRXGAUHECPNLI-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(Cc4nc5cc(Cl)ccc5c(=O)[nH]4)CC3)c(F)cc2c1=O chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LHEKOUDTKNJKMZ-UHFFFAOYSA-N CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4CO)c3c2Cl)C1 chembl_34 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BUYCHMJCHCPDRG-UHFFFAOYSA-N CNC1CN(c2c(F)c(C)c3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4CO)c3c2Cl)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +BKZOMXXJKIFCIJ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4cc5ccccc5cc4O)CC3)c(F)cc2c1=O chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LDNTWRIPNMDHSM-UHFFFAOYSA-N Cc1nc(Cl)nc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1N chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WHVZHBZNEXBXRQ-QXUSSCGESA-N CC(=O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCCCCNC(=O)c4cc(O)c(O)c(C(=O)N[C@H]5COC(=O)[C@@H](NC(=O)c6cccc(O)c6O)COC(=O)[C@@H](NC(=O)c6cccc(O)c6O)COC5=O)c4)CC3)c(F)cc2c1=O chembl_34 7.0 [] [] ['Polyketides'] gram-negative +MKGCWKQQGBXTSE-LTLMNDLDSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O chembl_34 7.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +ZLHYLNPUUYTUPS-UHFFFAOYSA-N O=c1nc2c3c([nH]1)Oc1ccccc1C3c1c(c3ccccc3oc1=O)O2 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +NGUJZSMCDGTOCH-UHFFFAOYSA-N O=c1nc2c3c([nH]1)Oc1ccc(Cl)cc1C3c1c(c3ccccc3oc1=O)O2 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +WFAHJLSRPJIGPG-UHFFFAOYSA-N O=c1nc2c3c([nH]1)Oc1c(Cl)cc(Cl)cc1C3c1c(c3ccccc3oc1=O)O2 chembl_34 4.0 [] [] [] acid-fast +PYMLIZFOCWOKAU-UHFFFAOYSA-N COc1ccc2c(c1)C1c3c(nc(=O)[nH]c3O2)Oc2c1c(=O)oc1ccccc21 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NTXUFQPYGCDJSO-UHFFFAOYSA-N O=c1nc2c3c([nH]1)Oc1ccc(O)cc1C3c1c(c3ccccc3oc1=O)O2 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +BCLNKVDZFTXKIZ-UHFFFAOYSA-N O=c1nc2c3c([nH]1)Oc1cc(O)ccc1C3c1c(c3ccccc3oc1=O)O2 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +GUMKRYHANQEBOF-UHFFFAOYSA-N O=c1nc2c3c([nH]1)Oc1c(O)cccc1C3c1c(c3ccccc3oc1=O)O2 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +UJTXUWCIDMAIRX-UHFFFAOYSA-N O=c1nc2c3c([nH]1)Oc1ccc4ccccc4c1C3c1c(c3ccccc3oc1=O)O2 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +XSXKYRIANCDIFR-UHFFFAOYSA-N CCC(C)n1cnc2c(c1=N)C(c1ccc(OC)cc1)c1c([nH]c(=O)[nH]c1=O)O2 chembl_34 6.5 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +QMAMBIILGPUWGB-UHFFFAOYSA-N COc1ccc(C2c3c([nH]c(=O)[nH]c3=O)Oc3ncn(C(N)=O)c(=N)c32)cc1 chembl_34 6.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +SINNBJHNXYNQCR-UHFFFAOYSA-N COc1ccc(C2c3c([nH]c(=O)[nH]c3=O)Oc3ncn(-c4cc(C)ccn4)c(=N)c32)cc1 chembl_34 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +COXRBASHUUTWDM-UHFFFAOYSA-N CCOC(=O)C1=C(N)OC2C(C(=O)N(c3ccc(C)cc3)C(=S)N2c2ccc(C)cc2)C1c1ccccc1 chembl_34 5.0 4.5 5.0 [] [] ['Alkaloids'] fungi +TWPFTRTUKNUOIU-UHFFFAOYSA-N COc1ccc(N2C(=O)C3C(c4ccccc4)C(C#N)=C(N)OC3N(c3ccc(OC)cc3)C2=S)cc1 chembl_34 5.0 5.0 4.5 gram-positive +RJFJKSJXBIQQFI-UHFFFAOYSA-N COc1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1 chembl_34 5.0 4.0 gram-negative +QGHRHESWUZNJNF-UHFFFAOYSA-N N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1O chembl_34 5.0 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JZEAJMGUKCZFIQ-UHFFFAOYSA-N N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1Cc1ccccc1 chembl_34 5.0 4.5 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +BQFPJAOKBASIPO-UHFFFAOYSA-N N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Cl)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +YOMKYZHBHXCNJM-UHFFFAOYSA-N CCC1C(C#N)=C(N)Oc2[nH]c(=O)[nH]c(=O)c21 chembl_34 4.0 fungi +KWFTYDGRPMABTO-UHFFFAOYSA-N N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LWDRVQJMYXYURX-UHFFFAOYSA-N Nc1nc(=O)[nH]c2c1C(c1ccc(Cl)cc1)C=C(c1cc3ccccc3oc1=O)O2 chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GYAPFWUJHNYJOH-UHFFFAOYSA-N Nc1nc(=S)[nH]c2c1C(c1ccc(Cl)cc1)C=C(c1cc3ccccc3oc1=O)O2 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +BQEPZCRECCWEES-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)Oc2[nH]c(=S)[nH]c(=O)c21 chembl_34 4.0 3.5 gram-positive +AHHVQMFBYABOJM-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +BLLWTLZWXUSQHE-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)Oc2c1c(=O)n(C)c(=O)n2C chembl_34 4.0 4.0 3.5 gram-positive +WKMHVEZUVKNSQZ-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34 4.0 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +MSMOXPRRTALCEH-UHFFFAOYSA-N Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1C(C#N)=C(N)Oc2[nH]c(=O)[nH]c(=O)c21 chembl_34 4.0 3.0 4.0 fungi +INXAHHGOCLMCGF-UHFFFAOYSA-N CCOC(=O)C1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +MMUDUEUTGIXGSK-LSHDLFTRSA-N CCO/C=N/C1=C(C#N)C(c2ccccc2Cl)c2c(n(C)c(=O)n(C)c2=O)O1 chembl_34 5.0 5.0 gram-positive +SZFQUGOHUFXGKN-LSHDLFTRSA-N CCO/C=N/C1=C(C#N)C(c2ccccc2F)c2c(n(C)c(=O)n(C)c2=O)O1 chembl_34 5.0 5.0 5.0 fungi +LKUGDMDCJQIBED-LSHDLFTRSA-N CCO/C=N/C1=C(C#N)C(c2ccc(Cl)cc2)c2c(n(C)c(=O)n(C)c2=O)O1 chembl_34 5.0 5.0 6.0 fungi +GNXQWEZBDOEOPO-LSHDLFTRSA-N CCO/C=N/C1=C(C#N)C(c2ccc(F)cc2)c2c(n(C)c(=O)n(C)c2=O)O1 chembl_34 5.0 5.0 6.0 fungi +PGQHSBFGZATDFS-SSDVNMTOSA-N CCO/C=N/C1=C(C#N)C(c2ccccc2OC)c2c(n(C)c(=O)n(C)c2=O)O1 chembl_34 5.0 5.0 gram-positive +AVPUYABQPOPHQL-SSDVNMTOSA-N CCO/C=N/C1=C(C#N)C(c2ccc(OC)cc2)c2c(n(C)c(=O)n(C)c2=O)O1 chembl_34 5.0 5.0 gram-positive +CCVUSTYYRMBTOA-FOKLQQMPSA-N CCO/C=N/C1=C(C#N)C(c2cc(OC)ccc2OC)c2c(n(C)c(=O)n(C)c2=O)O1 chembl_34 5.0 5.0 6.0 fungi +UWLOTMRNBWUDKO-FOKLQQMPSA-N CCO/C=N/C1=C(C#N)C(c2cccc(OC)c2OC)c2c(n(C)c(=O)n(C)c2=O)O1 chembl_34 5.0 5.0 5.5 fungi +ZNVBZOAKPJVPRU-UHFFFAOYSA-N COc1ccc(Nc2ncnc3c2C(c2ccc(OC)cc2)c2c(cc(C)oc2=O)O3)cc1 chembl_34 5.0 5.0 5.0 [] [] [] fungi +BTUZSQCABGYZOU-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C(c1ccccc1)c1c(Nc3cccc([N+](=O)[O-])c3)ncnc1O2 chembl_34 5.0 gram-positive +IFDIZQZQYKLHBY-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C(c1ccccc1)c1c(Nc3ccc([N+](=O)[O-])cc3)ncnc1O2 chembl_34 5.0 gram-positive +QVFMBTCBHBVDBA-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C(c1ccc(F)cc1)c1c(Nc3ccccc3)ncnc1O2 chembl_34 5.0 [] [] [] gram-positive +FHMIYXWPHJJIHB-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C(c1ccc(F)cc1)c1c(Nc3ccc([N+](=O)[O-])cc3)ncnc1O2 chembl_34 5.0 gram-positive +PWELVAKYBSEPSE-UHFFFAOYSA-N COc1ccc(C2c3c(Nc4ccccc4)ncnc3Oc3cc(C)oc(=O)c32)cc1 chembl_34 5.0 [] [] [] gram-positive +HQNDEADSQRBVOY-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C(c1ccccc1)c1c(Nc3ccccc3)ncnc1O2 chembl_34 5.0 [] [] [] gram-positive +XGAOESPAUKQZMH-UHFFFAOYSA-N Cc1cc2c(c(=O)o1)C(c1ccccc1)c1c(Nc3ccc(Cl)cc3)ncnc1O2 chembl_34 5.0 [] [] [] gram-positive +LRXYFFIETARMFH-UHFFFAOYSA-N O=c1oc2ccccc2c2c1C(c1ccccc1)c1c(Nc3ccc([N+](=O)[O-])cc3)ncnc1O2 chembl_34 5.0 5.0 gram-positive +ITPJZYGJANSXPG-UHFFFAOYSA-N Cc1ccc(C2c3c(Nc4cccc([N+](=O)[O-])c4)ncnc3Oc3c2c(=O)oc2ccccc32)cc1 chembl_34 5.0 5.0 gram-positive +PKZAECFGJHMWFH-UHFFFAOYSA-N Cc1ccc(C2c3c(Nc4ccc([N+](=O)[O-])cc4)ncnc3Oc3c2c(=O)oc2ccccc32)cc1 chembl_34 5.0 5.0 gram-positive +HIZJRAOVBDKRQT-UHFFFAOYSA-N Cc1cc(NN2C(=O)CCC2=O)n2ncc(C#N)c2n1 chembl_34 5.0 5.0 gram-positive +IJKOIHWYIYMVGK-UHFFFAOYSA-N Cc1cc(NN2C(=O)C3CCCCC3C2=O)n2ncc(C#N)c2n1 chembl_34 5.0 5.0 5.0 fungi +YDVKDPOTYTZFNP-UHFFFAOYSA-N NC(=O)c1c(Nc2ccccc2)nn2c(-c3ccccc3)ccnc12 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KHFAVKUUFSDMEH-UHFFFAOYSA-N Cc1ccc(-c2ccnc3c(C(N)=O)c(Nc4ccccc4)nn23)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FBAUMMDDTWWDCB-UHFFFAOYSA-N COc1ccc(Nc2nn3c(-c4ccccc4)ccnc3c2C(N)=O)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CCUAWWPLNSBYDA-UHFFFAOYSA-N COc1ccc(Nc2nn3c(-c4ccc(C)cc4)ccnc3c2C(N)=O)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZTDOCHXTMBEBKZ-UHFFFAOYSA-N COc1ccc(Nc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2C(N)=O)cc1 chembl_34 5.0 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +DJBLBDWNKLDHDI-UHFFFAOYSA-N Cc1ccc(-n2cnc3c(cnn3-c3cc(C)nc4c(C#N)cnn34)c2=O)cc1 chembl_34 5.0 fungi +XCOGCAXPNKATMV-UHFFFAOYSA-N COc1ccc(Nc2nn3c(N)c(C#N)c(-c4ccc(F)cc4)nc3c2C(N)=O)cc1 chembl_34 5.0 fungi +XNAUWDHGDKISJX-UHFFFAOYSA-N NC(=O)c1c(Nc2ccccc2)nn2c(-c3ccccc3)cc(-c3ccccc3)nc12 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +VGVWJPNATRBNJM-UHFFFAOYSA-N COc1ccc(Nc2nn3c(N)c(C#N)c(-c4ccccc4)nc3c2C(N)=O)cc1 chembl_34 5.0 fungi +JPKKBZPSPPUUOA-UHFFFAOYSA-N NCCCC(c1c[nH]c(N)n1)c1cnc(N)[nH]1 chembl_34 6.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +RHEJEFDHTZWJDR-UHFFFAOYSA-N Nc1nc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)c[nH]1 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +CMTXNTDFVMNRKW-UHFFFAOYSA-N O=C(O)c1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OULPKZHLYXCFPL-UHFFFAOYSA-N Cc1c(C(=O)O)[nH]c(C(c2ccccc2)c2[nH]c(C(=O)O)c(C)c2C)c1C chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GJBVRGNXXXBPSB-AEPFWCTLSA-N O=S(=O)(O)CCNc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(NCCS(=O)(=O)O)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCS(=O)(=O)O)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +TWYGERDFFRQUJS-AEPFWCTLSA-N Fc1cc(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)cc(F)c4F)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c1F chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DQGVXMJIMBKMGU-PPJLITIUSA-N Cc1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c4ccc2[nH]4)C=C3)cc1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MNLLCUPTXOFZFU-MIYTUBFASA-N Cc1ccc(-c2c3nc(c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc2[nH]4)C=C3)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +IHNBNOQYIVYYJS-BXDIYPIMSA-N O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc2[nH]4)C=C3)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RNOIRBNEHGLKFV-NIRJMVPRSA-N O=C(N/N=C/c1ccc(C(c2cccc([N+](=O)[O-])c2)c2ccc(/C=N/NC(=O)c3ccncc3)[nH]2)[nH]1)c1ccncc1 chembl_34 5.0 acid-fast +IVNRBRHIRRASAT-UHFFFAOYSA-N CCOc1cc(C2OC(c3ccc(-n4cccc4)cc3)=NN2C(C)=O)ccc1O chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +FVYDCPHYJCJRMA-UHFFFAOYSA-N Cc1ccc(C)n1-c1ccc(C(=O)n2[nH]c(=O)c3ccccc3c2=O)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VCGMNYKSEGJGRF-WDLSOWTHSA-N O[C@H]1[C@H]2[C@@H]3c4[nH]c5ccccc5c4CCN3CN3CCCC/C=C\CC[C@@]45CN(CCCC/C=C\CC[C@@]1(O)[C@H]34)CC[C@@H]25 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BULNIVHYQHEGAX-WAUQNXBMSA-N Oc1cccc2c3c([nH]c12)C(C1=C[C@@]2(O)CC/C=C\CCCCN4CC[C@@H]1[C@]1(C[C@@H]5/C=C\CCCCN5[C@H]12)C4)=NCC3 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AMSNINGPDSUBHZ-WAUQNXBMSA-N Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JGNZGZNPEOROQF-UHFFFAOYSA-O CSc1c(C2=C(c3c[nH]c4ccc(O)cc34)C(=O)N3c4ccc(O)cc4C4C=CN=C2C43)n(C)c[n+]1C chembl_34 5.0 5.0 fungi +CFJKJZQMVIRDQQ-UHFFFAOYSA-O CSc1c(C2=C(c3c[nH]c4ccc(O)cc34)C(=O)N3c4ccc(O)cc4C4C=C(C(=O)O)N=C2C43)n(C)c[n+]1C chembl_34 5.0 5.0 fungi +FDYSADFFUCUKDQ-GFCCVEGCSA-N N=C(N)NCCC[C@H]1NCCc2c1[nH]c1cc(Br)ccc21 chembl_34 5.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +YLPPWLJBZCECFN-BUVRLJJBSA-N CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CN chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +CABLJPGBXXKYGX-PCLIKHOPSA-N CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CN chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZIZOWESAVARYKT-WGOQTCKBSA-N CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +BOLJQPWNCBHGJM-ZDZRBYDSSA-N COc1c2c(cc(F)c1N1C[C@H]3CCCN(C[C@@H](O)Cn4cc([N+](=O)[O-])nc4C)[C@H]3C1)C(=O)C(C(=O)O)=CC2C1CC1 chembl_34 6.0 gram-positive +USCAIAKUVPTCFJ-PCLIKHOPSA-N CNCC1(C)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC/C1=N\OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +LAOGZFCSNUGUGQ-YZSQISJMSA-N CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)CNC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +UYNANZRUTIDTGW-WPWMEQJKSA-N CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CNC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +KSZDSPPAHYDVDZ-HAHDFKILSA-N CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1N chembl_34 8.0 7.0 [] [] ['Alkaloids'] gram-positive +GVYGJDOKWLLCLB-RRAHZORUSA-N COc1c(N2CC/C(=N/Oc3ccccc3)C(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +PYKHTMCMYXANEY-FSGOGVSDSA-N COc1cc(Br)ccc1O/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1N chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +ZIOKDBRTPZIRIN-TZHWMEPESA-N CCc1ccc(O/N=C2/CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2N)cc1CC chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +WOURRLRUBXWHCB-COEJQBHMSA-N COc1ccc(OC)c(O/N=C2/CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2N)c1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +YBQSIKBUAODXDH-SWKFRHMKSA-N COc1cc(OC)cc(O/N=C2/CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2N)c1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +VMEUNFNVIUZOSU-FSGOGVSDSA-N COc1cccc(O/N=C2/CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2N)c1OC chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +HNOHBVWJCLFZMG-SWKFRHMKSA-N COc1c(N2CC/C(=N/Oc3ccc(C)c(C)c3)C(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +GCGQTAKYXCNUFP-CEUNXORHSA-N COc1ccccc1O/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1N chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +GBUOCZYQMPROGE-ANYBSYGZSA-N COc1cccc(O/N=C2/CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2N)c1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +CHOZEZQMOXJVLD-ANYBSYGZSA-N COc1ccc(O/N=C2/CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2N)cc1 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +YURNSEUJZLVTKU-BRPDVVIDSA-N COc1c(N2CC/C(=N/Oc3ccc(F)cc3)C(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +CXNRAYQXVGYQAO-BRPDVVIDSA-N COc1c(N2CC/C(=N/Oc3ccc(Cl)cc3)C(N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +HUSPGFUIXQLUCC-UHFFFAOYSA-N Nc1[nH]nc2c1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +LQGOTZGYWQVXFX-UHFFFAOYSA-N Nc1[nH]nc2c1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WSXMHFDEBHONNS-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3Cc4n[nH]c(N)c4C3)c(F)c21 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LJNPHSLKAONGPK-UHFFFAOYSA-N Nc1[nH]nc2c1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c1F)C2 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GMQSUKYCHBNBGA-UHFFFAOYSA-N Nc1[nH]nc2c1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KYPJNFCTHIIEFF-UHFFFAOYSA-N Nc1[nH]nc2c1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1C(=O)C(F)F)C2 chembl_34 7.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FXTQNOAJQGGAKT-UHFFFAOYSA-N CC(=O)c1c(N2Cc3n[nH]c(N)c3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MYHLBOLOKTUYIP-UHFFFAOYSA-N Cn1nc2c(c1N)CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 chembl_34 7.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SPVZGCDBSSBHBC-UHFFFAOYSA-N Cn1nc2c(c1N)CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1F)C2 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +LUPBQURFGDWLDC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3Cc4nn(C)c(N)c4C3)c(F)c21 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WOUQXELCYODWPP-UHFFFAOYSA-N Cn1nc2c(c1N)CN(c1c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c1F)C2 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +NJPKYUCQSWSEIA-UHFFFAOYSA-N Cn1nc2c(c1N)CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2 chembl_34 7.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YNGAAFCZVTWHHG-UHFFFAOYSA-N Cn1nc2c(c1N)CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1C(=O)C(F)F)C2 chembl_34 7.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NMHRGIPUKLFVOK-UHFFFAOYSA-N CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2NC5)C1 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZARMFWKNRVDMPX-UHFFFAOYSA-N O=C(O)c1c(=O)c2cc(F)c(N3CCOCC3)c3c2n2c(csc12)CN3 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JGRIFQNPNHMLRS-BWAHOGKJSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/O)c4cccs4)CC3)c(F)cc2c1=O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +REYTXCSSMDKSCV-ITYLOYPMSA-N NO/N=C(/CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccs1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RGHPPYXTRUKBGB-BWAHOGKJSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/O)c4ccco4)CC3)c(F)cc2c1=O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WPINMYAIIQQVIW-MERTXCKOSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)S[C@H]12 chembl_34, spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +JJYABYJDOBQYAI-NZXIIUIISA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N[C@H]3CCC(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)C3)S[C@H]12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NXVJVVFAHIGWSF-IQZDNPOKSA-N O=C(O)c1c[nH]c2cc(N3CCN([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC3)c(F)cc2c1=O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NXVJVVFAHIGWSF-QFACEVIFSA-N O=C(O)c1c[nH]c2cc(N3CCN([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC3)c(F)cc2c1=O chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZZYZUJZKECQEDV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(c1=O)C=C(F)C1N=NC(c3ccc(Cl)cc3)=CN21 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +PAYJTDDMLLIPCH-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(c1=O)C=C(F)C1N=NC(c3cccc(Cl)c3)=CN21 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZOAAMFKNZPLWBS-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(c1=O)C=C(F)C1N=NC(c3ccc(Br)cc3)=CN21 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +ZLGVKLFUCSQOGE-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(c1=O)C=C(F)C1N=NC(c3ccc([N+](=O)[O-])cc3)=CN21 chembl_34 7.0 gram-positive +PFIUHZNIHTVTLW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(c1=O)C=C(F)C1N=NC(c3cccc([N+](=O)[O-])c3)=CN21 chembl_34 7.0 gram-positive +CQAQRWPYKBEINI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(c1=O)C=C(F)C1N=NC(c3ccccc3F)=CN21 chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FRSJCLFBSCIEFV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(c1=O)C=C(F)C1N=NC(c3ccc(F)cc3)=CN21 chembl_34 7.0 ['Carboline alkaloids', 'Pyridine alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YMJDPUXDNSCYFF-UHFFFAOYSA-N COc1ccc(C2=CN3c4c(c(=O)c(C(=O)O)cn4C4CC4)C=C(F)C3N=N2)cc1OC chembl_34 7.0 ['Benzodiazepine alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UFJQALZJTYRTOG-UHFFFAOYSA-N Nc1ccc(C2=CN3c4c(c(=O)c(C(=O)O)cn4C4CC4)C=C(F)C3N=N2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PGIMTXKRZKKCOJ-UHFFFAOYSA-N Nc1cccc(C2=CN3c4c(c(=O)c(C(=O)O)cn4C4CC4)C=C(F)C3N=N2)c1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +RBQXFOYOASMFMI-UHFFFAOYSA-N COc1ccc(C2=CN3c4c(c(=O)c(C(=O)O)cn4C4CC4)C=C(F)C3N=N2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ATPKYIHXSKTEJK-UHFFFAOYSA-N COc1ccccc1C1=CN2c3c(c(=O)c(C(=O)O)cn3C3CC3)C=C(F)C2N=N1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +SYRMTVXVCNSECF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(c1=O)C=C(F)C1N=NC(c3ccc(O)cc3)=CN21 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UNJPVLYUTRFNRH-UHFFFAOYSA-N Cc1ccc(C2=CN3c4c(c(=O)c(C(=O)O)cn4C4CC4)C=C(F)C3N=N2)cc1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UIFZESXHVVUHBD-UHFFFAOYSA-N Cc1ccccc1C1=CN2c3c(c(=O)c(C(=O)O)cn3C3CC3)C=C(F)C2N=N1 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +GHUYUBLMOJEXNU-UHFFFAOYSA-N CC1(C)CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +UVPZKACHCQCTMI-UHFFFAOYSA-N CC(=O)c1c(N2CC(CN)C(C)(C)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +FAFJWAXCDXLDAX-UHFFFAOYSA-N CNCC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3n2)CC1(C)C chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +JYIXUEGOJYHYCG-UHFFFAOYSA-N CNCC1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1(C)C chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +CFZCTSJANOHFDO-UHFFFAOYSA-N CNCC1CN(c2cc(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)CC1(C)C chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +HPLALKMVMCOWFE-UHFFFAOYSA-N CNCC1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1(C)C chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +RLIAPLBRRSFMGP-UHFFFAOYSA-N CNCC1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)CC1(C)C chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +VQLXXBYIZFECLN-UHFFFAOYSA-N CC1(C)CN(c2ccc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3n2)CC1CN chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +KCHQGSSZUOCEAA-UHFFFAOYSA-N CC1(C)CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1CN chembl_34 8.0 [] [] ['Alkaloids'] gram-positive +HCHDSLXLJFAFNK-UHFFFAOYSA-N CC(=O)c1c(N2CC(CN)C(C)(C)C2)cc(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 8.0 [] [] [] gram-positive +NJTGVWUVPJZVOA-IGQOVBAYSA-N Cc1c(N2C[C@@H](F)[C@@H](C3(C)CC3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +BPKSTBCMERDCLN-YBFXNURJSA-N CC(=O)c1cc2ccccc2n(/N=C/c2ccc(O)cc2)c1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SCQCHOJZUAMPHO-RGVLZGJSSA-N CC(=O)c1cc2ccccc2n(/N=C/c2ccccc2Cl)c1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NMGCFWZTDJEDDV-YBFXNURJSA-N CC(=O)c1cc2ccccc2n(/N=C/c2ccccc2[N+](=O)[O-])c1=O chembl_34 6.0 gram-negative +DIMIEMLWUPWZKR-VXLYETTFSA-N CC(=O)c1cc2cc([N+](=O)[O-])ccc2n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O chembl_34 6.0 gram-negative +QVORVZCCHPKSJS-SSDVNMTOSA-N COc1cc(/C=N/n2c(=O)c(C(C)=O)cc3cc([N+](=O)[O-])ccc32)cc(OC)c1OC chembl_34 6.0 gram-negative +PETGHDORKQIFHV-SRZZPIQSSA-N CC(=O)c1cc2cc(Cl)ccc2n(/N=C/c2ccc(C)cc2)c1=O chembl_34 6.0 [] [] [] gram-negative +KJMCINQQJCQZLU-FOKLQQMPSA-N COc1cc(/C=N/n2c(=O)c(C(C)=O)cc3cc(Cl)ccc32)cc(OC)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +MVQPPKJZPBHIRG-KEBDBYFISA-N CC(=O)c1cc2cc(Cl)ccc2n(/N=C/c2ccc(O)cc2)c1=O chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CKRTZCVGWALSJV-KEBDBYFISA-N CC(=O)c1cc2cc(Cl)ccc2n(/N=C/c2ccccc2[N+](=O)[O-])c1=O chembl_34 6.0 gram-negative +ITLWZFBQFDFQIA-YBFXNURJSA-N CC(=O)c1cc2ccccc2n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O chembl_34 6.0 gram-negative +SEPSXJLHAYVUCC-UDWIEESQSA-N CC(=O)c1cc2ccccc2n(/N=C/c2ccc(C)cc2)c1=O chembl_34 6.0 [] [] [] gram-negative +QGNOUOVQROWKPV-UHFFFAOYSA-N CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4C(C)CNCC4C)c(c32)S1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +DHQPKBZHHIDWLS-SXWUCCAISA-N C[C@H]1COc2c(N3CCC4(CCN(C)C4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +HBYRKPSGGWXWQD-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(CF)S2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +XLINZHPFHZWSIT-UHFFFAOYSA-N COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)O)c3n(c12)C(CF)S3 chembl_34 8.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VMFXXGVDPWDLDA-UHFFFAOYSA-N COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(C(=O)O)c3n(c12)C(C)S3 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +FFZBUYIYKDKIPD-UHFFFAOYSA-N CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3CCS2)CC1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +ICBSTQAYAUXVMT-JTQLQIEISA-N CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)cc21 chembl_34 9.0 [] [] ['Alkaloids'] gram-negative +XUCPONCLMQPFBQ-UHFFFAOYSA-N Cc1[nH]c2ccccc2c(=O)c1CC(=O)O chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PBXRIQKUGVVSER-UHFFFAOYSA-N Cc1[nH]c2ccc(Cl)cc2c(=O)c1CC(=O)O chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JKWUGDKPVFEKQA-UHFFFAOYSA-N Cc1[nH]c2cc3ccccc3cc2c(=O)c1CC(=O)O chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZXICXAFQXGZGHG-UHFFFAOYSA-N Cc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1CC(=O)O chembl_34 5.0 gram-negative +CTUUVYPBTPDMKC-UHFFFAOYSA-N Cc1[nH]c2ccc(Br)cc2c(=O)c1CC(=O)O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LAMPTOYKLFASOA-UHFFFAOYSA-N Cc1[nH]c2c(C)cc([N+](=O)[O-])cc2c(=O)c1CC(=O)O chembl_34 5.0 gram-negative +SYHSHVYOZVFUJF-UHFFFAOYSA-N Cc1ccc2[nH]c(C)c(CC(=O)O)c(=O)c2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WAWHDGYUDNKQAF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c3nc[nH]c3c2c1=O chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HWALDTIFAUGHJH-UHFFFAOYSA-N CN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]cnc23)CC1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YUUNLOCIZUDWHY-UHFFFAOYSA-N NC1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]cnc23)C1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LLNYRHNAAHCQRV-UHFFFAOYSA-N NCC1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]cnc23)C1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QXYGOWRGHFMPGN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c3nc[nH]c3c2c1=O chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VUWPDJSBEADEJU-UHFFFAOYSA-N CN1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]cnc23)CC1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HFYCGVJVYCHYRE-UHFFFAOYSA-N NC1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]cnc23)C1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RFVIANYKHDJHJF-UHFFFAOYSA-N NCC1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]cnc23)C1 chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +KTEZJMUVKNHPBQ-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCNCC3)c3nc[nH]c3c2c1=O chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RZHPIANPUMPOQO-UHFFFAOYSA-N CN1CCN(c2c(Cl)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]cnc23)CC1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JGVUNZKQVZGDFG-UHFFFAOYSA-N NC1CCN(c2c(Cl)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]cnc23)C1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PMWUISNHOIMAAR-UHFFFAOYSA-N CN1CCN(c2cc3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]nnc23)CC1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PKDKOBBAXDOURB-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c3nn[nH]c3c2c1=O chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +KCNMUNKFBOVTLL-UHFFFAOYSA-N CN1CCN(c2c(F)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]nnc23)CC1 chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +KQBNEQNRCNFIGA-UHFFFAOYSA-N CN1CCN(c2c(Cl)c3c(c(=O)c(C(=O)O)cn3C3CC3)c3[nH]nnc23)CC1 chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RAVNTNBALPEOCY-UHFFFAOYSA-N Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Cl)c32)c(CO)cc1F chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RKDVNDXRKZEURP-UHFFFAOYSA-N CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4CO)c3c2Cl)C1 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SYTHZEUHRKEMNE-UHFFFAOYSA-N CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4CO)c3c2Cl)C1 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VDWKLNYUFFFMDW-UHFFFAOYSA-N CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4CO)c3c2Cl)C1 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FDIRUSOTNVIDIR-UHFFFAOYSA-N Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(CO)cc1F chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LZDCTBVSYLWWOZ-UHFFFAOYSA-N CNC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4CO)c3c2Cl)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +BXAAEMGVRWCYEV-SDDRHHMPSA-N C[C@H](N)[C@@H]1CCN(c2cc3c4c(c2)c(=O)c(C(=O)O)cn4[C@@H](C)CO3)C1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +QZXHKGXLVGRUKU-NWDGAFQWSA-N C[C@H]1COc2cc(N3CC[C@@H](C(C)(C)N)C3)cc3c(=O)c(C(=O)O)cn1c23 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +FAVCDUASDSZUPT-UHFFFAOYSA-N Cc1c(N2CCN(c3nc4ccccc4[nH]3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HLMMPKCPPXXJJC-UHFFFAOYSA-N Cc1c(N2CCN(Cc3nc4ccccc4n3Cc3ccc(Cl)cc3Cl)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GAVXBCZANWBBFA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4SCC(=O)N4c4nc5ccc(F)cc5s4)CC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +OKFUVEBMAKKVIT-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4SCC(=O)N4c4nc5ccc(Br)cc5s4)CC3)cc21 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GYPAAONZLFHNAC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4SCC(=O)N4c4nc5ccc([N+](=O)[O-])cc5s4)CC3)cc21 chembl_34 6.0 gram-negative +ZFGKCMPHDDETKA-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4SCC(=O)N4c4nc5ccc(C#N)cc5s4)CC3)cc21 chembl_34 6.0 gram-negative +CGJIPLNSZXKOSV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4SCC(=O)N4c4nc5ccc(OC)cc5s4)CC3)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GXIKAGWSIUPMNE-UHFFFAOYSA-N CCOc1ccc2nc(N3C(=O)CSC3N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)sc2c1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AMBVZKRLKZPXKK-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C4SCC(=O)N4c4nc5ccc(NC(C)=O)cc5s4)CC3)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MPBBTSSJWWCDMI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4SCC(=O)N4c4nc5ccc(F)cc5s4)CC3)c(F)cc2c1=O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BGHOBUUPFULERS-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4SCC(=O)N4c4nc5ccc(Br)cc5s4)CC3)c(F)cc2c1=O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PTSPLSQPUCVNQI-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4SCC(=O)N4c4nc5ccc([N+](=O)[O-])cc5s4)CC3)c(F)cc2c1=O chembl_34 6.0 gram-negative +IUARSRHZEQYJQP-UHFFFAOYSA-N N#Cc1ccc2nc(N3C(=O)CSC3N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)sc2c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YUEHDEFHEMKTKZ-UHFFFAOYSA-N COc1ccc2nc(N3C(=O)CSC3N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)sc2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BQGQFMHGPJVSJP-UHFFFAOYSA-N CCOc1ccc2nc(N3C(=O)CSC3N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)sc2c1 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +INHPYKSZPXXQLA-UHFFFAOYSA-N CC(=O)Nc1ccc2nc(N3C(=O)CSC3N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)sc2c1 chembl_34 6.0 ['Strychnos type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CIMWVTKCSSMTBR-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XFIPSKUSMBHGMW-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4c(Cl)ccc(Cl)c4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LLFQBDYGOXZIOW-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 gram-negative +BYALWZUWWFDJAG-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4ccc(C)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SQFFBEQWHBMUFO-UHFFFAOYSA-N COc1c(N2CCN(CC(=O)Nc3nc4ccc(F)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NNENMJSILGMMQS-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccs1 chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +ZNKBJTORSGVEJU-XHPQRKPJSA-N CO/N=C(/CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cccs1 chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +FDGXPYKVESQNKN-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCCNCC3)c(F)cc2c1=O chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +FTQNMIDHMBJPMT-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC(O)C3)c(F)cc2c1=O chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YFTFUTWPGQCIHK-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC(F)C3)c(F)cc2c1=O chembl_34 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SIACGYCOFUIKJW-QLTSDVKISA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OCc4ccccc4)c4ccoc4)CC3)nc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +QKVQMZURHALWRL-MKCFTUBBSA-N O=C(O)c1cn(C2CC2)c2nc(N3CCN(C/C(=N/OCc4ccccc4)c4ccoc4)CC3)c(F)cc2c1=O chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +XWAGMSQFYCCORI-GDWJVWIDSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OCc4ccccc4)c4ccoc4)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +HTLCBVKLEOYNFX-ULJHMMPZSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccoc4)CC3)nc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +ZTJWJWRQAYJPPE-PLRJNAJWSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/O)c4ccoc4)CC3)c(F)cc2c1=O chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +MRAGVRNBENIGRH-MOHJPFBDSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccoc4)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +CNELZBMHLGKQEI-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccoc4)CC3)nc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +ZRUYQYQZBNTFGH-UHFFFAOYSA-N O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccoc1 chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YXUZFMMXGXMZQQ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccoc4)CC3)cc21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +GQFZYYXCNLIQPK-QQUIVGOHSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5c(F)cc6c(=O)c(C(=O)O)cn(C7CC7)c6c5OC)CC4C)c4ccccc43)nc2N)cc(OC)c1OC chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +YAGXXYGHXXTIEK-WQPPNGNMSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)c5ccccc54)CC3)cc21 chembl_34 7.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +TZBJZZYOUJCPMB-WGJVATFNSA-N COc1cc(Cc2cnc(/N=C3\C(=O)N(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)c4ccccc43)nc2N)cc(OC)c1OC chembl_34 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UGVSLJBWUQTCRH-CCKYQJAJSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)/C(=N\c5ncc(Cc6cc(OC)c(OC)c(OC)c6)c(N)n5)c5ccccc54)C(C)C3)c(F)c21 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +KIPPBBAJRQUNSY-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCCC3)c(F)cc2c1=O chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +IJWAZGXYTWAXDS-UHFFFAOYSA-N Cn1c(=O)cc(OCc2nn(CN3CCN(c4ccccc4F)CC3)c(=S)o2)c2ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QPNTWQUKMIFJGJ-UHFFFAOYSA-N Cn1c(=O)cc(OCc2nn(CN3CCN(c4ccc(F)cc4)CC3)c(=S)o2)c2ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DLURMCHOGBWTOM-UHFFFAOYSA-N Cn1c(=O)cc(OCc2nn(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=S)o2)c2ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LLHJMNAMNOURHD-UHFFFAOYSA-N Cn1c(=O)cc(OCc2nn(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(=S)o2)c2ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KALFFFNURZXLOG-UHFFFAOYSA-N COc1ccc(N2CCN(Cn3nc(COc4cc(=O)n(C)c5ccccc45)oc3=S)CC2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SNCKFHSQJXLDMG-UHFFFAOYSA-N Cn1c(=O)cc(OCc2nn(CN3CCN(c4ccccc4F)CC3)c(=S)s2)c2ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NTOMXQBWZJXEHM-UHFFFAOYSA-N Cn1c(=O)cc(OCc2nn(CN3CCN(c4ccc(F)cc4)CC3)c(=S)s2)c2ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XNXCKKFODLFBGE-UHFFFAOYSA-N Cn1c(=O)cc(OCc2nn(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=S)s2)c2ccccc21 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PUJQZDNSAPZVFF-UHFFFAOYSA-N Cn1c(=O)cc(OCc2nn(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(=S)s2)c2ccccc21 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UZGUQOFJVGNXNY-UHFFFAOYSA-N COc1ccc(N2CCN(Cn3nc(COc4cc(=O)n(C)c5ccccc45)sc3=S)CC2)cc1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +STPAAXFHPRJTOU-UHFFFAOYSA-N O=C1c2cccc3c(Sc4nc5ccccc5n4Cc4ccc(Cl)cc4Cl)ccc(c23)C(=O)N1CCCCn1c[n+](Cc2ccccc2Cl)cn1 chembl_34 6.0 6.0 gram-positive +ZWBJARBWCIMDTF-WSDLNYQXSA-N COc1ccc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc1OC chembl_34 4.0 4.5 [] [] [] gram-negative +DHXIFJNKHDHSGU-UHFFFAOYSA-N O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc(-c2cc4ccccc4oc2=O)cs1)C(=O)N(c1nc(-c2cc4ccccc4oc2=O)cs1)C3=O chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +RKEWXLJMERHGAT-UHFFFAOYSA-N COc1cccc2cc(-c3csc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4nc(-c5cc7cccc(OC)c7oc5=O)cs4)C6=O)n3)c(=O)oc12 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GAKYXVJRHSKXPC-UHFFFAOYSA-N O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc(-c2cc4cc(Cl)ccc4oc2=O)cs1)C(=O)N(c1nc(-c2cc4cc(Cl)ccc4oc2=O)cs1)C3=O chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IIRHEKNYTNRGSA-UHFFFAOYSA-N O=C1c2cccc3cccc(c23)C(=O)N1c1nc(-c2cc3ccccc3oc2=O)cs1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OFDMZVNVJIMNQM-UHFFFAOYSA-N COc1cccc2cc(-c3csc(N4C(=O)c5cccc6cccc(c56)C4=O)n3)c(=O)oc12 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BIYYIHLBROYARE-UHFFFAOYSA-N O=C1c2cccc3cccc(c23)C(=O)N1c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SFBLUWYWIMVACJ-WVLBTEBZSA-N C=CCC/C=C/c1ccc2oc(=O)c(-c3csc(N4C(=O)c5cccc6cccc(c56)C4=O)n3)cc2c1/C=C/CCC=C chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JOGDMKMVVQSRCL-UHFFFAOYSA-N O=C1c2cccc3cccc(c23)C(=O)N1c1nc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cs1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NFMUVJRPOKFHIE-UHFFFAOYSA-N O=C1c2cccc3cccc(c23)C(=O)N1c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +QBOLTPLAODZOPR-UHFFFAOYSA-N O=C1c2cccc3cccc(c23)C(=O)N1c1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GICSWUNVNYLZRU-OKNOEDMOSA-N C=CCC/C=C/c1ccc2oc(=O)c(-c3csc(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4nc(-c5cc7c(/C=C/CCC=C)c(/C=C/CCC=C)ccc7oc5=O)cs4)C6=O)n3)cc2c1/C=C/CCC=C chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SLCAHWLKXKUUAH-UHFFFAOYSA-N O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc(-c2cc4cc(Cl)cc(Cl)c4oc2=O)cs1)C(=O)N(c1nc(-c2cc4cc(Cl)cc(Cl)c4oc2=O)cs1)C3=O chembl_34 5.0 5.0 [] [] [] gram-positive +SDHKMJVVVCTBFA-UHFFFAOYSA-N O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc(-c2cc4cc(Br)ccc4oc2=O)cs1)C(=O)N(c1nc(-c2cc4cc(Br)ccc4oc2=O)cs1)C3=O chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WQFCIHOOYOCXOG-UHFFFAOYSA-N O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc(-c2cc4cc(Br)cc(Br)c4oc2=O)cs1)C(=O)N(c1nc(-c2cc4cc(Br)cc(Br)c4oc2=O)cs1)C3=O chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +RGFBRLNVZCCMSV-BIRGHMBHSA-N CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N)n1 chembl_34, spark 6.0 6.0 gram-positive +JMHPEUXWCGZALU-ZSXZNSMSSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)-c3ccc(C[n+]5ccn(C)c5)cc3C4=O)[C@H](C)[C@H]12 chembl_34 5.0 gram-positive +AWOOBYGOLNUCSH-KMFYNREBSA-N COC(=O)C1=C[C@]2(C)C[C@@]34CC[C@@H]5[C@H](C=CC(=O)C5(C)C)[C@]35OC[C@]14[C@](C)(CC2=O)O5 chembl_34 4.0 [] ['Triterpenoids'] ['Terpenoids'] gram-positive +KXHKIKKLAPGORW-UHFFFAOYSA-N CCCCOc1ccc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc2c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LRKWGOZUTIEDFZ-UHFFFAOYSA-N CCCOc1ccc2cc(C(=O)Nc3ccc(Br)cc3C(=O)O)ccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +IGSWUJGMQSZNMP-UHFFFAOYSA-N CCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1 chembl_34 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +GTAGUKHFBYWJSW-UHFFFAOYSA-N CCCOc1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XETQFQDCOSMESO-UHFFFAOYSA-N CCCOc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 chembl_34 3.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RECZLYSTZKENFF-SNVBAGLBSA-N C[C@@H](NC(=O)c1c(F)cccc1-c1ccccc1)B(O)O chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CWRCLHRBVIKIPS-CMHRUIPMSA-N O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cccc2c1OCCO2 chembl_34 5.5 gram-positive +IIRDPRXSMXTWMV-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(CN5CCN(c6ccccc6)CC5)n(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KNSLWCJEQSMRRB-UHFFFAOYSA-N CCn1c(CN2CCN(c3ccccc3)CC2)nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1=S chembl_34 7.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LLFGYWLJLKDGJP-SSDVNMTOSA-N COc1ccc(/C=N/n2c(S)nnc2CNC(=O)c2ccc(C)cc2)cc1OC chembl_34 6.0 6.0 [] [] ['Alkaloids'] fungi +YBHHBCRXTRINAA-SRZZPIQSSA-N COc1ccc(/C=N/n2c(S)nnc2CNC(=O)c2ccc(C)cc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +JSCTWOALPAQTCO-UFFVCSGVSA-N Cc1ccc(C(=O)NCc2nnc(S)n2/N=C/c2ccc(Cl)cc2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KNSAWWRKKQOFBD-VXLYETTFSA-N O=C(NCc1nnc(S)n1/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1 chembl_34 6.0 6.0 fungi +UXBRLWYRMJRULL-RGVLZGJSSA-N COc1ccc(/C=N/n2c(S)nnc2CNC(=O)c2ccccc2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +GRXRQSJDKHJUGC-KEBDBYFISA-N Cc1ccc(C(=O)NCc2nnc(S)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1 chembl_34 6.0 gram-positive +JLDZXFCMUZFDFZ-UHFFFAOYSA-N CSc1nc(Cl)cc(Sc2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)n1 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +NFAZHGXXFBJTHK-UHFFFAOYSA-N Fc1ccc(-c2nn3c(COc4cnccn4)nnc3s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VFXCRHKORVNXNK-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccnc(F)c3)CC2)cc1 chembl_34 7.0 acid-fast +USXCFHHKAXNBRI-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)CC2)cc1 chembl_34 7.0 acid-fast +NTJNSHRZERDDQU-UHFFFAOYSA-N O=[N+]([O-])c1ncn(CCCCNS(=O)(=O)c2scc(Cl)c2Cl)n1 chembl_34 6.5 acid-fast +ZNFLCGUMRVJFNK-UHFFFAOYSA-N O=[N+]([O-])c1ncn(CCCCNS(=O)(=O)c2sccc2Cl)n1 chembl_34 6.0 acid-fast +IYOYJWNAQKXCAE-UHFFFAOYSA-N Cc1ccc2c(Cn3cc(Cn4cnn(-c5ccccc5)c4=O)nn3)cc(=O)oc2c1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +LZADENLXEUQHBF-UHFFFAOYSA-N O=c1cc(Cn2cc(Cn3cnn(-c4ccccc4)c3=O)nn2)c2c(ccc3ccccc32)o1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IFRUSPZKTURYJP-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc(=O)oc5ccc(C)cc45)nn3)c2=O)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +HIONOHJIMOUSQT-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc(=O)oc5ccc(Cl)cc45)nn3)c2=O)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +KYJMSCBHMOIHGQ-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc(=O)oc5ccc(C(C)(C)C)cc45)nn3)c2=O)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +PXLNNVOOKVQVDV-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc(=O)oc5cc(C)ccc45)nn3)c2=O)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ZXQVGGJOZHKQKZ-UHFFFAOYSA-N COc1ccc(-n2ncn(Cc3cn(Cc4cc(=O)oc5ccc6ccccc6c45)nn3)c2=O)cc1 chembl_34 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +GMHWCRVBSHSBCE-ZEQRLZLVSA-N c1ccc(COc2ccc(C[C@H]3CN[C@@H](Cc4ccccc4)CN3)cc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +XSWBEJKMNOIXIH-KYJUHHDHSA-N c1ccc(COc2ccc(C[C@H]3CN[C@@H](Cc4ccc(OCc5ccccc5)cc4)CN3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +XSWBEJKMNOIXIH-LOYHVIPDSA-N c1ccc(COc2ccc(C[C@@H]3CN[C@H](Cc4ccc(OCc5ccccc5)cc4)CN3)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +FOHWXVBZGSVUGO-UHFFFAOYSA-N S=c1[nH]nc(-c2ccccc2)o1 chembl_34 6.0 [] [] [] acid-fast +SENDEEUPCGQVLV-UHFFFAOYSA-N Sc1nnc(-c2ccccc2I)o1 chembl_34 5.0 [] [] [] acid-fast +AKCRXJLXQXIAPA-UHFFFAOYSA-N Sc1nnc(-c2ccccc2Cl)o1 chembl_34 5.0 [] [] [] acid-fast +MUFWSGAENICYQA-UHFFFAOYSA-N Sc1nnc(-c2ccc(Cl)cc2)o1 chembl_34 5.0 [] [] [] acid-fast +FSRNSODMVRQPPI-UHFFFAOYSA-N Sc1nnc(-c2ccc(I)cc2)o1 chembl_34 6.0 [] [] [] acid-fast +RCICTPARDQGART-UHFFFAOYSA-N Cc1ccc(-c2nnc(S)o2)cc1 chembl_34 5.0 [] [] [] acid-fast +ABSVCMBOXHMZPV-UHFFFAOYSA-N O=[N+]([O-])c1ccc(-c2nnc(S)o2)cc1 chembl_34 6.0 acid-fast +UGHZJAXROLHKEH-UHFFFAOYSA-N COc1ccc(-c2nnc(S)o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XBWLQVQEMPSBSG-UHFFFAOYSA-N Oc1cc(O)cc(-c2nnc(S)o2)c1 chembl_34 5.0 [] [] [] acid-fast +UJDPLOKLNRLGIF-UHFFFAOYSA-N Oc1ccc(-c2nnc(S)[nH]2)cc1O chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MRTHYEKVYHVKHR-UHFFFAOYSA-N O=[N+]([O-])c1ccc([N+](=O)[O-])c(-c2nnc(S)o2)c1 chembl_34 5.0 acid-fast +UMDLBCGUPHOMIY-UHFFFAOYSA-N Sc1nnc(-c2cc(Br)co2)o1 chembl_34 6.0 [] [] [] acid-fast +ZUEMJBQOVLVCQS-UHFFFAOYSA-N Nc1ccsc1-c1nnc(S)o1 chembl_34 5.0 [] [] [] acid-fast +PKPQBNRJCZXHIG-UHFFFAOYSA-N Cc1nc(C)c(-c2nnc(S)o2)s1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YDNKMJSTSBHWTB-UHFFFAOYSA-N Sc1nnc(-c2cc3ccccc3[nH]2)o1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +XTDBHDMLDUGSMY-UHFFFAOYSA-N Sc1nnc(-c2cc3ccccc3o2)o1 chembl_34 6.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +GQMMUXWRBRGWTR-UHFFFAOYSA-N CC(=O)Nc1nc2cc(C3=NN(C(C)=O)C(c4cccs4)C3)ccc2o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PRAQVDPLKKMMMN-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(NC(=O)C(C)C)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VQYOSCHGVBBADP-UHFFFAOYSA-N CCCC(=O)Nc1nc2cc(C3=NN(C(C)=O)C(c4cccs4)C3)ccc2o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DGWIPKLEQCNXHM-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(NC(=O)CCl)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MUORGUIFDYKMMH-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(NC(=O)c4ccccc4)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XGYLRMIIHMPZHX-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(NC(=O)c4ccccc4Cl)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JQMIPHMYRTYOEK-UHFFFAOYSA-N COc1ccccc1C(=O)Nc1nc2cc(C3=NN(C(C)=O)C(c4cccs4)C3)ccc2o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JBXQAIBNRJIJQQ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(NC(=O)c4cccc(Cl)c4)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AHQDKGRYPAAETM-UHFFFAOYSA-N COc1cccc(C(=O)Nc2nc3cc(C4=NN(C(C)=O)C(c5cccs5)C4)ccc3o2)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OEBNVOVZKBSEPD-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(N)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JECUNKAIPHBTNO-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(S)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +HOLXFCKRUFXHED-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(-c4ccccc4)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KJSOJBKVWSMOAY-UHFFFAOYSA-N NC(=O)N1N=C(c2ccc3oc(N)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +IDQHFCGQHVVTET-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(-c4ccccc4Cl)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DIGIKUXJEVPZSJ-UHFFFAOYSA-N COc1ccccc1-c1nc2cc(C3=NN(C(C)=O)C(c4cccs4)C3)ccc2o1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZWYCZIMNLZJKGO-UHFFFAOYSA-N COc1cccc(-c2nc3cc(C4=NN(C(C)=O)C(c5cccs5)C4)ccc3o2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MWFRSZDQEVMQDQ-UHFFFAOYSA-N COc1ccc(-c2nc3cc(C4=NN(C(C)=O)C(c5cccs5)C4)ccc3o2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OIXSSZANYIDYBG-UHFFFAOYSA-N COc1cc(-c2nc3cc(C4=NN(C(C)=O)C(c5cccs5)C4)ccc3o2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QEYCWROFRQYGEV-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(C(=O)c4ccccc4)nc3c2)CC1c1cccs1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XBMLXCFBNYYLEO-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(-c4ccccn4)nc3c2)CC1c1cccs1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CXUNDQKLRNOJTI-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(-c4cccnc4)nc3c2)CC1c1cccs1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +KANYTYYRUIWOTJ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc3oc(-c4ccncc4)nc3c2)CC1c1cccs1 chembl_34 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZDHHMMFMPVOQCT-UHFFFAOYSA-N NC(=O)N1N=C(c2ccc3oc(S)nc3c2)CC1c1cccs1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GJUIHAFEBGPQBQ-GOSISDBHSA-N Cc1ccc(OCCc2cn(C[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)nn2)cc1 chembl_34 7.0 acid-fast +AVRWEULSKHQETA-UHFFFAOYSA-N COC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCC2 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QQWJREJKQYXAFQ-UHFFFAOYSA-N COC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCCC2 chembl_34 5.0 [] [] [] acid-fast +MIKXSHRKUPEFSU-UHFFFAOYSA-N NOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCC2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OEYIFWOZPMIVFT-UHFFFAOYSA-N CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCC2 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +ANCBHJKEYPZCTE-UHFFFAOYSA-N CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc(C(N)=O)c1C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +XNOKLPXZAUHFKU-UHFFFAOYSA-N CCc1c(C)sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C(=O)OC(C)C chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +VISTZGYAXAAEGM-UHFFFAOYSA-N Cc1c(C(N)=O)sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C(=O)O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +SKRCIYRAPWYDAP-UHFFFAOYSA-N COC(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)ON)c1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LQAWOYAJGSSVOD-UHFFFAOYSA-N CCOC(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OCC)c1C chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NOEQDPGWLXODHD-UHFFFAOYSA-N COC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc(-c2ccc(Cl)cc2)c1C(=O)OC chembl_34 5.0 [] [] [] acid-fast +DLABXQBHRSVQMW-UHFFFAOYSA-N COC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCC2 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +KZLDUIDFJQWSLC-UHFFFAOYSA-N NOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCC2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QAANBVFNMZBBDS-UHFFFAOYSA-N COc1ccc(NC(=O)c2c(Nc3ccc(OC)cc3)nn3c(O)cc(C)nc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NOKZHQQUKRJXKU-UHFFFAOYSA-N COc1ccc(NC(=O)c2c(Nc3cccc(Cl)c3)nn3c(O)cc(C)nc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +AZZROAZHHCBMIS-UHFFFAOYSA-N COc1ccc(NC(=O)c2c(Nc3cccc(C)c3C)nn3c(O)cc(C)nc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DRFNYMCVOIGSTR-UHFFFAOYSA-N COc1ccc(NC(=O)c2c(Nc3ccccc3)nn3c(O)cc(C)nc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MPEYPEHALAFAJW-UHFFFAOYSA-N COc1ccc(NC(=O)c2c(NN3CCOCC3)nn3c(O)cc(C)nc23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +BTRMRBNKPNHPSP-UHFFFAOYSA-N Cc1ccc(NC(=O)c2c(Nc3ccccc3)nn3c(O)cc(C)nc23)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +VXUACWKGFFLNMN-UHFFFAOYSA-N Cc1ccc(NC(=O)c2c(Nc3ccc(Cl)cc3)nn3c(O)cc(C)nc23)cc1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +HAKYBJJTUHDMIB-UHFFFAOYSA-N Cc1cc(O)n2nc(Nc3ccc(Cl)c(Cl)c3)c(C(N)=O)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +CIALWSLJQJHNAN-UHFFFAOYSA-N CCOc1ccc(NC(=O)c2c(Nc3ccc(C)cc3C)nn3c(O)cc(C)nc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QIBGSHPJPYVZCH-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(O)cc(C)nc3c2C(=O)Nc2ccc(Cl)cc2)c(C)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WSGRFRPDSQMAIQ-UHFFFAOYSA-N COc1ccc(Nc2nn3c(O)cc(C)nc3c2C(=O)Nc2ccc(C)cc2C)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ZHANJMJRSFJYRI-UHFFFAOYSA-N Cc1cc(O)n2nc(Nc3ccc(Cl)c(Cl)c3)c(C(=O)Nc3cccc(C)c3C)c2n1 chembl_34 4.0 [] [] [] acid-fast +PAQIVJGTTSVGSW-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(O)cc(C)nc3c2C(=O)Nc2ccc(F)cc2)c(C)c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +XMGRGYQGFCWTBC-UHFFFAOYSA-N COc1ccccc1NC(=O)c1c(Nc2cccc(C)c2)nn2c(O)cc(C)nc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XTQZKXUKFQCUSQ-UHFFFAOYSA-N Cc1cc(O)n2nc(Nc3ccc(Cl)cc3)c(C(N)=O)c2n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HPSKYHSBFRXYSZ-UHFFFAOYSA-N Cc1cc(O)n2nc(Nc3ccc(F)c(F)c3)c(C(=O)Nc3ccc(F)cc3)c2n1 chembl_34 6.0 [] [] [] acid-fast +QMUUWISVWTVPNM-UHFFFAOYSA-N CCOc1ccc(NC(=O)c2c(Nc3ccccc3)nn3c(O)cc(C)nc23)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +IMMKKOWMKAJDFC-UHFFFAOYSA-N CCN1CCN(c2nn3c(O)cc(C)nc3c2C(=O)Nc2cccc(Cl)c2Cl)CC1 chembl_34 4.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +TWXHKDXJXMZSKJ-UHFFFAOYSA-N Cc1cc(O)n2nc(N3CCCC3)c(C(=O)Nc3ccc(Cl)c(Cl)c3)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +FIKYFHDMFYXOBZ-UHFFFAOYSA-N Cc1cc(O)n2nc(Nc3ccccc3)c(C(=O)Nc3ccccc3)c2n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +OZKODMKGWJPVMF-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(O)cc(C)nc3c2C(=O)Nc2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +VRVXBBBAJZIBKI-UHFFFAOYSA-N Cc1cc(O)n2nc(Nc3ccc(Cl)cc3)c(C(=O)Nc3ccccc3)c2n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BWLOISIDKQVSFG-UHFFFAOYSA-N Cc1ccc(Nc2nn3c(O)cc(C)nc3c2C(=O)Nc2ccc(F)c(Cl)c2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +MNUSXIDJJKTACW-UHFFFAOYSA-N COc1ccc(Nc2nn3c(O)cc(C)nc3c2C(=O)Nc2ccc(F)c(Cl)c2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LPWJIJWXQLTKNN-UHFFFAOYSA-N Cc1cc(O)n2nc(Nc3ccc(F)cc3)c(C(=O)Nc3cccc(Cl)c3)c2n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PXDIDLWZEIZUOZ-UHFFFAOYSA-N Cc1cc(O)n2nc(Nc3cccc(C)c3C)c(C(=O)Nc3cccc(Cl)c3)c2n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RMFGZYSHCCPDDP-QMMMGPOBSA-N COC(=O)c1ccsc1NC(=O)[C@@H]1CCCN1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +RMFGZYSHCCPDDP-MRVPVSSYSA-N COC(=O)c1ccsc1NC(=O)[C@H]1CCCN1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +SYCLFEXTPCGLFC-QMMMGPOBSA-N COC(=O)c1sccc1NC(=O)[C@@H]1CCCN1 chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +HWNSTUPJMHAKMC-VIFPVBQESA-N CCOC(=O)c1ccsc1NC(=O)[C@@H]1CCCN1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +QRIJYOMLJHKMEZ-ZDUSSCGKSA-N O=C(Oc1ccccc1)c1ccsc1NC(=O)[C@@H]1CCCN1 chembl_34 5.0 [] [] [] acid-fast +NNZQQMOVSWEWCS-AWEZNQCLSA-N O=C(OCc1ccccc1)c1ccsc1NC(=O)[C@@H]1CCCN1 chembl_34 5.0 [] [] [] acid-fast +HFEHOUYARKWBNA-JTQLQIEISA-N C=CCOC(=O)c1ccsc1NC(=O)[C@@H]1CCCN1 chembl_34 5.5 [] [] [] acid-fast +BAXXLCQDMQASTD-ZDUSSCGKSA-N O=C(OC1CCCCC1)c1ccsc1NC(=O)[C@@H]1CCCN1 chembl_34 5.0 [] [] [] acid-fast +GAAFFHKHNPJSBL-QMMMGPOBSA-N O=C(OCC(F)(F)F)c1ccsc1NC(=O)[C@@H]1CCCN1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +USSUVYFSDKPXSW-QMMMGPOBSA-N O=C(OCC(Cl)(Cl)Cl)c1ccsc1NC(=O)[C@@H]1CCCN1 chembl_34 5.0 [] [] ['Amino acids and Peptides'] acid-fast +JIZPGHNEDUACDD-ONGXEEELSA-N O=C1CC[C@@H](COC(=O)c2ccsc2NC(=O)[C@@H]2CCCN2)N1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +OHYFDYUPUPHUDP-UHFFFAOYSA-N CCN(CC)CCOc1c(C(=O)OC)c2c3c(oc2c2ccccc12)C(=O)c1ccccc1C3=O chembl_34 7.0 ['Anthraquinones and anthrones', 'Naphthoquinones'] ['Naphthalenes', 'Polycyclic aromatic polyketides'] ['Polyketides'] acid-fast +PSUJEUSCHQUVEU-UHFFFAOYSA-N Cc1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NLFWBBJZZIIPLB-ONEGZZNKSA-N O=C(/C=C/c1ccco1)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +XFVNLARJUOYREU-UHFFFAOYSA-N O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1 chembl_34 5.0 acid-fast +VQFTWLMWVKAICR-UHFFFAOYSA-N O=C(NNC(=O)c1ccco1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JWXLVRKFLPQLHO-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ODEHDWWMLHAZBE-UHFFFAOYSA-N Cc1cccc(C(=O)NNC(=O)c2ccncc2)c1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +FHPBWQWLOSHMLI-UHFFFAOYSA-N Cc1ccccc1C(=O)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +OIZVDEHPCJLFKZ-UHFFFAOYSA-N O=C(Cc1ccccc1Br)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GOYQZZIHFFWDOS-UHFFFAOYSA-N O=C(Cc1ccccc1Cl)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +SGRKVXDIGJZSKL-UHFFFAOYSA-N O=C(Cc1ccccc1F)NNC(=O)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CJVLGMOPZIIANH-UHFFFAOYSA-N C=CC(=O)NNC(=O)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PAMMDXZPZNXFBS-UHFFFAOYSA-N O=C(NNC(=O)c1ccc(Cl)cc1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WAYIWONZLMAWBE-UHFFFAOYSA-N COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1OC chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WBPYJOHHCMSQCM-UHFFFAOYSA-N O=C(Cc1cccc(Br)c1)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +NZPMIFHTJGGWLX-ZZXKWVIFSA-N O=C(/C=C/c1ccc(Cl)cc1)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +JFAXSOMEKUNVAQ-UHFFFAOYSA-N CC(Br)C(=O)NNC(=O)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +WZVTZNXVRYCVCU-UHFFFAOYSA-N O=C(NNC(=O)C1CCNC(Br)C1)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +AQHRUNJREBNZLB-UHFFFAOYSA-N O=C(COc1ccccc1)NNC(=O)c1ccncc1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +UCSHBIMNEBBOOW-UHFFFAOYSA-N O=C(NNC(=O)c1cc(O)ccc1O)c1ccncc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LPSGAVMYKOQOPI-UHFFFAOYSA-N Nc1ccc(O)c(C(=O)NNC(=O)c2ccncc2)c1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +CFVRTQRLZXNIKX-OAHLLOKOSA-N C[C@]1(Cn2cc(-c3ccc(OC(F)(F)F)cc3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +DFPVYMRPEFCUOM-OAHLLOKOSA-N C[C@]1(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +XVSNOXIUCGLUPR-OAHLLOKOSA-N C[C@]1(Cn2cc(-c3ccc(F)cc3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +JGFKZDYFUOIHBG-MRXNPFEDSA-N Cc1cc(-c2cn(C[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)nn2)ccc1F chembl_34 6.0 acid-fast +WNVBBEYAHFHZEA-OAHLLOKOSA-N C[C@]1(Cn2cc(-c3ccc(F)cc3F)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 5.0 acid-fast +OVZBDVDNKPIWIH-OAQYLSRUSA-N C[C@]1(Cn2cc(-c3ccc(Oc4ccccc4)cc3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +ISZKVSLPGRODGD-CQSZACIVSA-N CCCCCc1cn(C[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)nn1 chembl_34 5.0 acid-fast +CHELKVVPQUFEKM-MRXNPFEDSA-N C[C@]1(Cn2cc(COc3ccc(OC(F)(F)F)cc3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +CDENGEBGHZKCTG-MRXNPFEDSA-N C[C@]1(Cn2cc(COc3ccc(C(F)(F)F)cc3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 5.0 acid-fast +PBUDWIMSXJGFQV-MRXNPFEDSA-N C[C@]1(Cn2cc(COc3cccc(Cl)c3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +BMHHMLKYDGTPNU-MRXNPFEDSA-N C[C@]1(Cn2cc(COc3ccc(Br)cc3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 7.0 acid-fast +RDWZVSPVPSHXPA-QGZVFWFLSA-N Cc1ccc(OCc2cn(C[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)nn2)cc1 chembl_34 6.0 acid-fast +PPMBVMPZWQWUQF-QGZVFWFLSA-N Cc1cccc(OCc2cn(C[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)nn2)c1 chembl_34 6.0 acid-fast +DLVTYLAMQOCLOU-QGZVFWFLSA-N Cc1ccccc1OCc1cn(C[C@@]2(C)Cn3cc([N+](=O)[O-])nc3O2)nn1 chembl_34 6.0 acid-fast +NZLWRNPLDVKAIP-GOSISDBHSA-N CCc1ccc(OCc2cn(C[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)nn2)cc1 chembl_34 6.0 acid-fast +UXPAHNLLTPCXLQ-MRXNPFEDSA-N C[C@]1(Cn2cc(COc3cccc(F)c3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +HIFSXNXMYQQMEV-MRXNPFEDSA-N C[C@]1(Cn2cc(COc3ccccc3F)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +QFHZSSSMFAMLBE-LJQANCHMSA-N CC(C)c1ccc(OCc2cn(C[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)nn2)cc1 chembl_34 6.0 acid-fast +FKNFQQDCVBNLJE-OAHLLOKOSA-N C[C@]1(Cn2cc(COc3ccccn3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +IDNHDQCNYPXKOH-QGZVFWFLSA-N Cc1ccc(SCc2cn(C[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)nn2)cc1 chembl_34 6.0 acid-fast +QAZCAEJVEQEFCM-CQSZACIVSA-N C[C@]1(Cn2cc(CN3CCOCC3)nn2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 6.0 acid-fast +JMDWRSXOOKZTAC-UHFFFAOYSA-N O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1 chembl_34 4.0 4.0 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +ZLSYGHDDYPVKOU-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Oc3ccccc3)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DMUJTVAVTXYTJV-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccccc3)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VHSWSEUTYLANMV-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccccc3Cl)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VKXDYEJRNYUUCQ-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3cccc(Cl)c3)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VGMGVGJKAKLEOG-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(Cl)cc3)cc21 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NMQUPTCHWXMEKT-UHFFFAOYSA-N Cc1ccccc1-c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RRAAUZXZUKHNQM-UHFFFAOYSA-N Cc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +AHFSYGJHZQGZDP-UHFFFAOYSA-N CC(C)c1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1 chembl_34 5.0 [] [] ['Terpenoids'] acid-fast +BRQFUNBCMRYBCM-UHFFFAOYSA-N COc1cccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)c1 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YXNIPPSXULQTCV-UHFFFAOYSA-N COc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cn1 chembl_34 6.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +PEUHOKVNMVZCKF-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(O)cc3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +YTPSZUAGMYSWSQ-UHFFFAOYSA-N CC(C)(C)OC(=O)Nc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)cc1 chembl_34 5.0 [] [] [] acid-fast +MHWRKGDPPRUGHZ-UHFFFAOYSA-N CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(-c4ccccc4)cc3)cc21 chembl_34 5.0 [] [] [] acid-fast +XZHFRWBBJISSQI-UHFFFAOYSA-N COc1ccc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cn1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GYRXACRXIDKUCT-UHFFFAOYSA-N CC(C)(C)CCn1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccccc3)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +FDUUHAKWHYEOMK-UHFFFAOYSA-N CCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccccc3)cc21 chembl_34 5.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +OOVYOQSXYHBRSC-SYHJAOETSA-N CC[C@@H]1C[C@H](O)[C@@H](C)NC[C@H](C)C[C@@]2(C)OC3(CCN(C(=O)c4ccco4)CC3)O[C@@H]([C@H](C)[C@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)O1 chembl_34 3.0 3.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +FTHCXOZOQVSACC-OBODCXPISA-N CC[C@@H]1C[C@H](O)[C@@H](C)NC[C@H](C)C[C@@]2(C)OC3(CCN(Cc4ccccc4)CC3)O[C@@H]([C@H](C)[C@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)O1 chembl_34 3.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WYANSOIENDYDCG-CABCVRRESA-N CC1=CC[C@@H]([C@@](C)(O)CCCC(C)C)CC1 chembl_34 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +KIUHKVYMBNFCPR-TWUVWWFLSA-N CC1=CCC[C@@]2(C)[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@@H]1O chembl_34 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FSLPMRQHCOLESF-SFMCKYFRSA-N C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34, spark 3.5 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +FWMPKHMKIJDEMJ-UHFFFAOYSA-N C=CCc1cc(OC)c(O)c(OC)c1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +BJIOGJUNALELMI-ONEGZZNKSA-N C/C=C/c1ccc(O)c(OC)c1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +PRNCMAKCNVRZFX-UHFFFAOYSA-N CC(C)CCCC(C)CCO chembl_34 4.5 3.0 3.0 ['Acyclic monoterpenoids', 'Fatty alcohols'] ['Fatty acyls', 'Monoterpenoids'] ['Fatty acids', 'Terpenoids'] gram-positive +ZFMSMUAANRJZFM-UHFFFAOYSA-N C=CCc1ccc(OC)cc1 chembl_34 4.0 3.0 3.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +FPIOBTBNRZPWJW-UHFFFAOYSA-N COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O chembl_34, spark 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RQAMSFTXEFSBPK-UHFFFAOYSA-N CC1(C)C=Cc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O1 chembl_34, spark 4.0 ['Isoflavanones', 'Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QAGGICSUEVNSGH-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1O chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +TZBJGXHYKVUXJN-UHFFFAOYSA-N O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 chembl_34 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KHZSFBNUQVEEQR-UHFFFAOYSA-N COc1c(O)c(OC)c2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +OXGUCUVFOIWWQJ-HQBVPOQASA-N C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O chembl_34, spark 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DCYOADKBABEMIQ-OWMUPTOHSA-N C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GZSOSUNBTXMUFQ-YFAPSIMESA-N COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KQFUXLQBMQGNRT-UHFFFAOYSA-N COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1 chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YSXFFLGRZJWNFM-UHFFFAOYSA-N COc1cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c(O)c1OC chembl_34 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SCZVLDHREVKTSH-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ORJDDOBAOGKRJV-AWEZNQCLSA-N COc1cc(O)c2c(c1)O[C@H](c1ccccc1)CC2=O chembl_34 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KMOHJUXDKSMQOG-NCLAQALISA-N C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 chembl_34 3.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KFLQGJQSLUYUBF-WOJBJXKFSA-N COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1 chembl_34 5.0 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +ITFKWUHXYCXXFF-DTTGGASTSA-N C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(OC)c(OC)c1)O2 chembl_34 2.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +OLEWIVTYEADTEE-OEYDJLRNSA-N C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2OC(C)=O chembl_34 2.0 ['Neolignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +UEYWXBQABUNMMN-DFIMXKNXSA-N O=C(OC[C@]1(O)[C@H](OC(=O)c2ccccc2)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 chembl_34 1.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +AWCUZBLYCWUTRL-WIRSXHRWSA-N O=C(OC[C@]1(O)[C@H](O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 chembl_34 2.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +AWCUZBLYCWUTRL-WKRCXCSHSA-N O=C(OC[C@]1(O)[C@@H](O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 chembl_34 2.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +MHVZXBYZOCHKHB-WIXFDKMTSA-N C/C=C/C1=CC2C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C chembl_34 1.0 [] [] [] gram-positive +DFMAXQKDIGCMTL-UHFFFAOYSA-N COc1c2ccoc2c(OC)c2oc(=O)ccc12 chembl_34, spark 4.5 4.0 ['Furocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MXTLAHSTUOXGQF-UHFFFAOYSA-O COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2 chembl_34, spark 2.0 6.0 gram-negative +MBJHIAFMJWJDPY-RNMQXKKQSA-N COc1ccc(/C=C/[C@@H]2c3c(cc(O)cc3OC)C[C@H]3c4ccc(O)cc4O[C@H](c4ccccc4)[C@@H]23)cc1 chembl_34 5.0 4.0 [] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DUXVLAYNWDNODS-GQCTYLIASA-N COc1ccc(/C=C/C(=O)c2cc(O)c(O)c(OC)c2)cc1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UNWOWTCKYWIPPH-YCRREMRBSA-N COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +INWXGDJBRUTUMI-SOFGYWHQSA-N COC(=O)c1cc(/C=C/C(=O)c2cccc(O)c2)ccc1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LSHZPTCZLWATBZ-CSKARUKUSA-N COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IAKRGXQCKYFJCB-UHFFFAOYSA-N Nc1ccccc1-c1cc2ccccc2[nH]1 chembl_34 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ABWQJHQBCNRNIY-ZNIXKSQXSA-N CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(N)=O)C(=N)N chembl_34 5.0 4.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +RIZALPJQLQNTTA-VMPITWQZSA-N CC(C)/C=C/CCCCC(=O)NCc1ccc(O)c(OCc2nnc(Nc3cccc(Br)c3)o2)c1 chembl_34 6.5 ['Capsaicins and Capsaicinoids', 'Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +MFFZYNFONVFRDW-TZOAMJEDSA-N CCOC(=O)/C=C/C(C)=C/c1ccc2c(c1)CCC(C)(C)O2 chembl_34 6.0 [] [] ['Polyketides'] gram-positive +SUIMYKUDIWTVKZ-JHVODGNPSA-N CC(/C=C/C(=O)N1CCCC1)=C\c1ccc2c(c1)CCC(C)O2 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +BEOFXBVVJBHMGB-UHFFFAOYSA-N CC(C)=CCC1=C(NCCO)C(=O)c2ccccc2C1=O chembl_34 4.5 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +DUBGDGBWPUYOCJ-UHFFFAOYSA-N CC(C)=CC1=C(NCCO)C(=O)c2ccccc2C1=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +BDLREAHQWRGRRD-UHFFFAOYSA-N CC(C)=CCC1=C(NCCCO)C(=O)c2ccccc2C1=O chembl_34 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +VJVXYBBXNADKBG-CSKARUKUSA-N CCN(CC)C(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1 chembl_34 4.5 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +RXJPSCCVDZEZAD-YRNVUSSQSA-N COC(=O)/C=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 chembl_34 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +RAUKKIPOQJCGOE-SITOFEAGSA-N O=C(/C=C/c1ccco1)N/N=C/c1ccc(Br)o1 chembl_34 5.0 [] [] [] gram-positive +CBTCXFULSWZIJC-PBFBHLFASA-N COc1cc(/C=C/C(=O)N/N=C/c2ccc[nH]2)cc(OC)c1OC chembl_34 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +NAURQUDBIPQVFZ-HLTSFMKQSA-N O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCNC1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +VVJDHJZQBGWPEQ-UOZMSBJPSA-N CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2O)NC(=O)C1 chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] fungi +WWUVMHRJRCRFSL-UOZMSBJPSA-N CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] fungi +HNVKTRONBDHSPT-QETCNUOWSA-N CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)C2(NC(=O)C3=CCCCC3)CC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2O)NC(=O)C1 chembl_34 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] fungi +YQGMCLVRRZOXPL-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)cc1F chembl_34 5.0 ['Chromones'] ['Chromanes'] ['Alkaloids', 'Polyketides'] gram-positive +WNQQQYLDBMCKGT-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC4=O)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +XMRMYIYEEWALOZ-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +BYYFORUHJRHMMU-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4C)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +BYYFORUHJRHMMU-MRVPVSSYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC[C@H]4C)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +BYYFORUHJRHMMU-QMMMGPOBSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC[C@@H]4C)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +CBMJPEFOWKENEC-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC(C)C4)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +GXFKRANMBAXIIR-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)cc1Cl chembl_34 6.0 ['Chromones'] ['Chromanes'] ['Alkaloids', 'Polyketides'] gram-positive +JXMRFLWUZASPFL-PHIMTYICSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4[C@@H]5CC[C@H]4COC5)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 7.0 5.0 [] [] ['Alkaloids'] gram-positive +ONMCWULPTQIAIW-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CC(C)OC(C)C4)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +IZNGYQXZSYUYPS-PHIMTYICSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4C[C@H]5CC[C@@H](C4)O5)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +RZMCLAATZNDNKS-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC(C(F)(F)F)C4)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XWHMKFMLHAEARC-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCC5(CC4)OCCO5)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +XZFSSFPHYUNLRH-UHFFFAOYSA-N COCCCNc1cc(C(=O)O)cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12.N chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +AURFOLXXQUPPCQ-UHFFFAOYSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CCC(O)CC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +SXMHOLJAOMPCOF-FVGYRXGTSA-N Cc1[nH]c(C(=O)Nc2nc3c(N4CC[C@H](N)C4)cc(C(=O)O)cc3s2)c(Cl)c1Cl.Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +JNTHNCJDQUJFLH-UHFFFAOYSA-N NC(=O)c1ccc(NCc2cccc(N3CCNCC3)c2)nc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +QWAKAIXHRUUFTN-UHFFFAOYSA-N NC(=O)c1ccc(NC2(c3cccc(N4CCNCC4)c3)CC2)nc1 chembl_34 3.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XVNKQYMDQJGTEQ-UHFFFAOYSA-N CC(C)(CNc1ccc(C(N)=O)cn1)c1ccccc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HCKZSLBARGVRKK-UHFFFAOYSA-N CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(CN)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +VUPZMHFOYKBVDI-MRXNPFEDSA-N CC(C)[C@H]1CN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)CCN1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +ZMCWXOFYJNAJIR-UHFFFAOYSA-N CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(N2CCNCC2)c1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +KOGLRFYGFVSIJO-UHFFFAOYSA-N NCc1ccc(Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +RYDNISPFFBQXAG-UHFFFAOYSA-N NC(=O)c1cnc2c(c1)cc(C1CC1)n2CC(=O)N1CCNCC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HYIBBJNQVZQIKH-GBIAXBPOSA-N C[C@@H](O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CNCCO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 5.0 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +MEPDGBXIGMERFR-MNNDRVTFSA-N C[C@@H](O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KJBRSTPUILEBDR-DBMIJKFDSA-N C[C@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +QRDMZRCZYKPTLI-AMQVZWTESA-N C[C@@H](O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CNC[C@H](O)CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +UDUTVJDVKHKWKE-CSSBUOOUSA-N C[C@H](NCCO)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O chembl_34 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-positive +KVCSLYUVNGSLDT-UGTCQNJRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JDPMNZFILXCCID-FMLJQXQYSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)OC)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +NUMPKFVXMYLQCT-SXYYZNKWSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)OCC)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +WMCBYWYPRSEFKB-QEFIFENASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)c2ccc(OC)cc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DRMMSHNOAOHIQM-LJLKJKNJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)c2ccc(C)cc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +JLZNHLXOCAYYMF-JATDXGTRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)c2ccc([N+](=O)[O-])cc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +VGXOXOZCEPYXBX-XKHUIYCUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)CCc2ccccc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +BETRYNKJEATFCV-AMBGWKJKSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)Nc2ccccc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +DCHVZSBQYXHOOX-QEFIFENASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)Nc2ccccc2OC)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +GEMPPLMWJBCOOI-IYXMKIIXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)Nc2cccc(NC(=O)OC(C)(C)C)c2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Terpenoids'] gram-positive +HEXVJDKKZCDYRS-JCXPTOBASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)Nc2ccc(C(C)=O)cc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +CWHJKBFVLKZPJM-JATDXGTRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)Nc2cccc(F)c2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +NYMBYPMLMXSMOF-JATDXGTRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)Nc2ccc(F)cc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +KREXARSYCRACDF-JATDXGTRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)Nc2ccccc2Cl)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +XBPFUVJYTJNTHN-JATDXGTRSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)Nc2cccc(C(F)(F)F)c2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +YDRZUNGJTRATFU-LJLKJKNJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2ccccc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YEOGAZUDRAINKW-XKHUIYCUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CCc3ccccc3)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +VOVTWDOLFCQGBL-HCNPXZHUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2ccc(C)cc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +KHUNIOFKAJJJKJ-UNSZOMNXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2ccc(OC)cc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +OHFWXQQBJJJAAS-UNSZOMNXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2cccc(OC)c2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +HHMLMTHMDSBWGP-UNSZOMNXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2ccccc2OC)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] [] ['Alkaloids'] gram-positive +VQXLEHKHCQRYCP-QEFIFENASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2ccc([N+](=O)[O-])cc2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +SJDHYRJHOJNBFL-QEFIFENASA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2cccc([N+](=O)[O-])c2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 gram-positive +VIKGLAJWBHKYEL-JXYZDGFJSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CCl)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +IYWSDQDVEPTFNW-SIZKMEIFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCCCC3)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +YHSWFTTXDQMULP-RKPWQCSBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCCC3)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +ZUIDLNWNDKWJRW-RKPWQCSBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCOCC3)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +ROONDXRTOJNMCD-KQOHGKSUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CNC3CCOCC3)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +ZACMSTQFMZFTJG-RKPWQCSBSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCNCC3)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 4.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FDFCAEOLTKTFJJ-SIZKMEIFSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCN(C)CC3)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 5.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +VBYZJHOZAZENNU-KQOHGKSUSA-N C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN3CCC(O)CC3)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +XPDWSVPFMYOLIJ-MOLMKHOXSA-N C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CCC3CCC2N3C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +YLJGTLIHHXDEQY-BHDRXCTLSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 4.5 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AJBZILXKRBQMKQ-MMCTZOGMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.5 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FTKYRNHHOBRIOY-HQUBJAAMSA-N CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.5 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AZNHNTDXABTRJW-HYLJGVCTSA-N CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FLSQIKQEPVYDRO-LUIXNSIASA-N CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)CN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 5.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YJBFOXHFRKRYGB-UNHORJANSA-N CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O chembl_34 4.5 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GSRXNEICQDKFME-UNMCSNQZSA-N CCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 5.0 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JXWOVJBVFHPXSW-RJUMTXLTSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MDJDIYHNSRXKJK-VLDLEPOBSA-N CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WSABDNHGKFBHJS-BRVBZNILSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZHHMOHGCVNSHJF-ABYARXGNSA-N CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O chembl_34 5.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +NTNKQRBKOGURQE-BWWOCIMWSA-N C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12 chembl_34 6.5 6.0 ['3-Decalinoyltetramic acids'] ['Cyclic polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +WTIJXIZOODAMJT-DHFGXMAYSA-N CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C chembl_34 7.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MJCVHGXCUYYEPY-UHFFFAOYSA-N COC(=O)c1ccc(C(=O)Oc2ccc3c(c2)OC(C)(C)C=C3C)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] acid-fast +WFFHMEWNGRDTNT-HKOYGPOVSA-N Cc1ccc(S(=O)(=O)N2CCN(c3ccc(/C=C4/C(=O)Nc5ccccc54)cc3)CC2)cc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AWYMDNCWCVSRKY-YYDJUVGSSA-N Cc1ccc(CN2C(=O)/C(=N/NC(=O)c3ccccc3)c3cc(C)ccc32)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KBDFPVSOSXIJGC-UHFFFAOYSA-N O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(Br)cc1 chembl_34 4.0 [] [] [] fungi +RJABKUPOSGJZEF-UHFFFAOYSA-N COc1ccc(C(=O)CCCN2CCC(O)(c3ccc(Br)cc3)CC2)cc1 chembl_34 4.0 [] [] [] fungi +SLVLGQUDPCLEHS-AGGNRZCOSA-N COC(=O)CCC(=O)O[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/[C@H]1O chembl_34 5.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +SEQBGEWWHKHKSR-GMKZQZLZSA-N C[C@@H]1C[C@@H](O)CCCCCCC[C@H](O)[C@H](O)/C=C/C(=O)O1 chembl_34 4.0 ['Macrolide lactones'] ['Macrolides'] ['Polyketides'] gram-positive +GFNPRRHICBKZSD-UHFFFAOYSA-N CCCc1cc(Oc2c(O)c(Cl)c(O)c(Cl)c2CCC)c(Cl)c(OC)c1Cl chembl_34 6.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] gram-positive +KPDRKKISMKZQMH-MRVPVSSYSA-N CCCc1c(O)c(Oc2c(Cl)c(O)c(Cl)c3c2C(=O)O[C@H](C)C3)cc(OC)c1Cl chembl_34 5.0 ['Isocoumarins'] ['Coumarins'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +FTOSSCCKINOMCJ-MRVPVSSYSA-N CCCc1c(Cl)c(OC)c(Cl)c(Oc2c(Cl)c(O)c(Cl)c3c2C(=O)O[C@H](C)C3)c1OC chembl_34 5.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] gram-positive +VXLVXFAKRBHYSB-UHFFFAOYSA-N CCCc1c(O)c(Oc2c(Cl)c(O)c(Cl)c(CCC)c2C(=O)OC)c(Cl)c(OC)c1Cl chembl_34 5.0 ['Fungal DPEs'] ['Diphenyl ethers (DPEs)'] ['Polyketides'] gram-positive +ICFOHBUOTWXZPI-UHFFFAOYSA-N CCCc1c(Cl)c(O)cc2c1Oc1cc(O)c(Cl)c(CCC)c1C(=O)O2 chembl_34 5.0 ['Depsidones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +DDFZEPREQSQWRQ-BYRZKCLLSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C chembl_34 5.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UVHIPXSRGUMZHY-XDGFISMFSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C chembl_34 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NRLLDXNXBZSXSN-PQZQEJJQSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RDVGBEDKEXQWPG-AYWWWRBXSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C chembl_34 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UJXKLMMIHDJNMI-QOXJHLGUSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 6.0 5.0 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ICMZDNXYFCMPFW-PQZQEJJQSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O chembl_34 6.0 6.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KUFCRTDFVLREMV-AEFFLSMTSA-N CC[C@]1(O)CC(=O)c2c(cc3cccc(O)c3c2O)[C@H]1C(C)=O chembl_34 5.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FQYKWYOELCLJNW-UHFFFAOYSA-N Cc1cc(SCC(=O)Nc2cc(Cl)ccc2Cl)nc(N)n1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +CREIJLBNQGCHFV-UHFFFAOYSA-N Cc1cc(SCC(=O)Nc2cccc(Cl)c2C)nc(N)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +YVTAIWWKIJVVEO-UHFFFAOYSA-N Cc1cc(SCC(=O)Nc2ccc(C(C)C)cc2)nc(N)n1 chembl_34 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +KGCFESUFVAFWOW-UHFFFAOYSA-N Cc1cc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc(N)n1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZIEYSERFXGULJH-UHFFFAOYSA-N Cc1ccc(NC(=O)CSc2cc(C)nc(N)n2)c(C)c1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +CWBUWNNKFNBXDF-UHFFFAOYSA-N Cc1cc(SCC(=O)Nc2ccc(F)cc2)nc(N)n1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QCTCKHBNSQBKPF-UHFFFAOYSA-N Cc1cc(SCC(=O)Nc2ccccc2)nc(N)n1 chembl_34 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +KNCQPVNFXDEEQV-UHFFFAOYSA-N CCCCCCc1c(OC)c(Cl)cc2c1OC1(C2=O)C(Cl)=C(Cl)C(=O)N1CCCCCC chembl_34 5.0 [] [] ['Polyketides'] gram-positive +AWYMRAMVDVSHIC-CLWLKPMESA-N C=C(C=O)[C@H]1CC=C2[C@H](OC(=O)CCCCCCC)CC[C@H](C(=O)O)[C@@]2(C)C1 chembl_34 5.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +MNUDWTPNFPSCPZ-YRPLPFCESA-N C=C(C=O)[C@H]1CC=C2[C@H](OC(=O)/C=C/CCCCCCC)CC[C@H](C(=O)O)[C@@]2(C)C1 chembl_34 6.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YYVPGTQBONDFHP-NEHVNXOXSA-N C=C(C=O)[C@H]1CC=C2[C@H](OC(=O)/C(C)=C/C=C/CCCCC)CC[C@H](C(=O)O)[C@@]2(C)C1 chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +IRTSFSMOKXKTCA-RBJHEKMYSA-N C=C(C=O)[C@H]1CC=C2[C@H](OC(=O)/C(C)=C/CCCCCCC)CC[C@H](C(=O)O)[C@@]2(C)C1 chembl_34 6.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +WRHGFSYRCKIXSB-JQIJEIRASA-N NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 chembl_34 4.0 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] fungi +DKDGWAKCXBFTMM-KZKMBZSSSA-N COC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +DKDGWAKCXBFTMM-CQGYNDIISA-N COC(=O)[C@@H](Cc1ccccc1)NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +IBSRGCBHIASQMQ-HYHOCUEZSA-N COC(=O)[C@@H](CC(C)C)NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +XTLHEUFWRQKNNG-YVURAWIMSA-N O=C1O/C(=C(/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc2)C(O)=C1c1ccccc1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-positive +YQXYQOXRCNEATG-NMQKUDMSSA-N CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N.Cl chembl_34 4.0 4.0 5.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +IGUSZHRTILFIOL-UHFFFAOYSA-N Cc1c(C)[n+](CCc2c[nH]c3ccccc23)c(C)n1CCc1c[nH]c2ccccc12 chembl_34 5.0 4.0 gram-positive +YVJCSHZXSJPYJZ-UHFFFAOYSA-N Cc1c(C)[n+](CCc2c[nH]c3ccccc23)cn1CCc1c[nH]c2ccccc12 chembl_34 5.0 4.0 gram-positive +CELKXWDQNLWDDM-UHFFFAOYSA-N CCCc1n(CCc2c[nH]c3ccccc23)c(C)c(C)[n+]1CCc1c[nH]c2ccccc12 chembl_34 6.0 7.0 gram-negative +IXCFQGVSEKBUGS-UHFFFAOYSA-N Cc1c(C)[n+](CCc2c[nH]c3ccccc23)c(CC(C)C)n1CCc1c[nH]c2ccccc12 chembl_34 5.0 5.0 gram-positive +SAXHXVMJIVYVCV-UHFFFAOYSA-N CCCc1c(C)[n+](CCc2c[nH]c3ccccc23)c(CCC)n1CCc1c[nH]c2ccccc12 chembl_34 5.0 5.0 gram-positive +QKPAWTFJUYORCX-UHFFFAOYSA-N CCCc1n(CCC(C)C)c(C)c(C)[n+]1CCc1c[nH]c2ccccc12 chembl_34 5.0 5.0 gram-positive +JOLPTKFQHLISMP-UHFFFAOYSA-N CC(=O)C(C)NCCc1c[nH]c2ccccc12 chembl_34 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IIXSHCDWGZABEE-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)Cc1c(cc(O)c(CC=C(C)C)c1O)O2 chembl_34 5.0 ['2-arylbenzofurans'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WURAKCMHYGWUHC-UHFFFAOYSA-N COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(OC(C)=O)c3c(=O)c2c1CC=C(C)C chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +WFMFXSLCIOCZBP-UHFFFAOYSA-N COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(OC(=O)C(C)C)c3c(=O)c2c1CC=C(C)C chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +FTTGIOHJZUEULL-UHFFFAOYSA-N COc1c(OC(C)=O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C chembl_34 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +KDNYPMYPMYDENX-UHFFFAOYSA-N C=CCOc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC chembl_34 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +XGJHNMLLMGPBFT-UHFFFAOYSA-N COc1c(OC(C)=O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(OC(C)=O)c3c(=O)c2c1CC=C(C)C chembl_34 4.5 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +GUNIABWIFZGCJX-HJDJKXRNSA-N CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12)C(C)C chembl_34 4.5 ['Linear peptides', 'Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +AFWJWLQEIYKWFM-LEHXIIIHSA-N CC[C@@](C)(NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 4.0 ['Linear peptides', 'Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +DKDVBQFUGNTHOV-XXMBFLLZSA-N CC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 4.5 ['Linear peptides', 'Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OJSBCTJIMUXDJC-ZDZSETIOSA-N CC[C@@H](C)[C@H](NC(=O)[C@@](C)(CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CC)NC(=O)[C@@](C)(CC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1 chembl_34 4.0 ['Linear peptides', 'Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +UKKMDRWMYQYGLL-QNBOBWQDSA-N CC[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@](C)(CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 4.5 ['Linear peptides', 'Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZSUANPFKMUBYTK-QNBOBWQDSA-N CC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 4.0 ['Linear peptides', 'Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +INLKSCRHBVKAIQ-PBPCEVERSA-N CC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@](C)(CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C chembl_34 5.0 ['Linear peptides', 'Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MQSMYZIWVVXCPW-NSCUHMNNSA-N C/C=C/CNC(=N)NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O chembl_34 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] fungi +HXWOYFWETGKNBQ-NSCUHMNNSA-N C/C=C/CNC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +MNQDSFSGSBRKNT-NSCUHMNNSA-N C/C=C/CNC(=N)NCCCCCCCCN1CCCc2ccccc2COc2ccccc2CNC(=N)NC1=O chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +PVXPDXNJYBACGK-DYSSHWKWSA-N CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(N)=O)C(=N)N.Cl.Cl.Cl chembl_34 4.0 5.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +NSTYPTLYFSZZKC-AZHAFVHUSA-N COC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C=C[C@@H]1NC(=O)C[C@@H](N)CCN(C)C(=N)N chembl_34 4.0 4.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +DEEIHDQAGHANGC-LWFDARIRSA-N CCOC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C=C[C@@H]1NC(=O)C[C@@H](N)CCN(C)C(=N)N.Cl.Cl.Cl chembl_34 4.0 4.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +BWXWUTCQYJVVSG-CLROSIBMSA-N CCCOC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C=C[C@@H]1NC(=O)C[C@@H](N)CCN(C)C(=N)N chembl_34 4.0 4.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +IGJHOTPFJJFOPX-ZZCKCESHSA-N CCCCOC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C=C[C@@H]1NC(=O)C[C@@H](N)CCN(C)C(=N)N chembl_34 4.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +GRXSWDYOUYLUOT-FEHORTKBSA-N CCCCCCOC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C=C[C@@H]1NC(=O)C[C@@H](N)CCN(C)C(=N)N chembl_34 4.0 4.0 4.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +CWSYSWZAGITHPJ-SAKMYQHLSA-N C#CCCCOC(=O)[C@H]1O[C@@H](n2ccc(N)nc2=O)C=C[C@@H]1NC(=O)C[C@@H](N)CCN(C)C(=N)N chembl_34 4.0 4.0 [] [] [] fungi +WUKSLGDOFAYEKA-PZBISTMVSA-N CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)OCc1ccccc1)C(=N)N chembl_34 4.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +KCTZBTZHHVOWOB-HXHBTQRASA-N CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)OCCc1ccccc1)C(=N)N chembl_34 4.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +IQCSZVCUWNEDTC-XVGQJIODSA-N CNc1cc(F)cc2c1[nH]c1nc(Sc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H](N(C)C)[C@H]4C3)c12 chembl_34 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +RKOLRLPHCAUUDK-TUAQGKDASA-N Cc1ccc2c(C)c3c(c(O)c2c1O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N)[C@@H]1C3 chembl_34 4.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HPDAHGRYYHSHHB-VQIIKMDRSA-N CO[C@H](C(N)=O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 chembl_34 5.5 gram-negative +NZSWNNDHPOTJNH-VEJILBAHSA-N COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O chembl_34 6.0 gram-negative +FPKYCZQZIIVYBV-UHFFFAOYSA-N CCCCCCCCCN1CCC(C2c3ccccc3-c3ccccc32)C1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +JYUIKDKZMJBHNG-UHFFFAOYSA-N O=C1C(C2c3ccccc3-c3ccccc32)CCN1CCc1ccccc1 chembl_34 6.0 [] [] [] acid-fast +LXSFGPHURDYGPW-UHFFFAOYSA-N CCCCCCCCC(=O)N1CCC(C2c3ccccc3-c3ccccc32)C1=O chembl_34 5.0 [] [] [] acid-fast +XHIOCUJEHGGEEP-UHFFFAOYSA-N Clc1cc(Cl)cc(N2CCC(C3c4ccccc4-c4ccccc43)C2)c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XYGQXGFJNHBSTC-UHFFFAOYSA-N Clc1ccc(CN2CCC(C3c4ccccc4-c4ccccc43)C2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +URKGUMVYXFJYAA-UHFFFAOYSA-N CCCCCCCCCN1CCC(C2c3ccccc3-c3ccccc32)C1=O chembl_34 5.0 [] [] [] acid-fast +UREQBIQKAMGBAZ-UHFFFAOYSA-N Fc1ccc(N2CCC(C3c4ccccc4-c4ccccc43)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JMVLWCNRJUEHRO-UHFFFAOYSA-N c1ccc(CN2CCC(C3c4ccccc4-c4ccccc43)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LLXNQISBHKJPCA-UHFFFAOYSA-N O=C1C(C2c3ccccc3-c3ccccc32)CCN1Cc1ccc(Cl)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZCFXZUNFVVAEBA-UHFFFAOYSA-N c1ccc(CCN2CCC(C3c4ccccc4-c4ccccc43)C2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UOYCHYAYGKUTNB-UHFFFAOYSA-N CCCCCCCCC(=O)N1CCC(C2c3ccccc3-c3ccccc32)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZSJGAAQBQCARGF-UHFFFAOYSA-N O=C1C(C2c3ccccc3-c3ccccc32)CCN1c1ccc(F)cc1 chembl_34 5.0 [] [] [] acid-fast +PCHHBUNOQCENEW-UHFFFAOYSA-N c1c[nH]c(Cc2nc3ccccc3c3cc[nH]c23)c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KLFBNYSTZDROCW-UHFFFAOYSA-N Cn1ccnc1-c1nn2cc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)nc2s1 chembl_34 6.0 acid-fast +BMONXFVATQUOBQ-UFWORHAWSA-N O=C1NN=C(/N=C/c2cccc(Cl)c2)/C1=N\Nc1nc2c([N+](=O)[O-])cccc2s1 chembl_34 6.0 acid-fast +HHQAINLLLTUJJJ-UHFFFAOYSA-N O=C1Nc2cc3c(-c4ccccc4)c(-c4ccccc4)oc(=O)c3cc2C(c2ccc([N+](=O)[O-])cc2)N1 chembl_34 4.0 acid-fast +FNSQTWFVHFORCR-UHFFFAOYSA-N O=C(NN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1)c1ccc(NCN2c3ccccc3Sc3ccccc32)cc1 chembl_34 6.0 acid-fast +FGHFPZPDKDVVRY-UHFFFAOYSA-N O=C1Nc2cc3c(-c4ccccc4)c(-c4ccccc4)oc(=O)c3cc2C(c2ccc(Cl)cc2)N1 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +KFOAZLAJZZUTGN-UHFFFAOYSA-N O=C1Nc2cc3c(-c4ccccc4)c(-c4ccccc4)oc(=O)c3cc2C(c2ccccc2Cl)N1 chembl_34 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +MPVRKWIYLUIGGH-UHFFFAOYSA-N O=C1Oc2cc(OCCN(N3CCOCC3)N3CCOCC3)ccc2C2c3ccccc3OC12 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NKFRRHVCCAIFBB-NTZUZEMLSA-N CCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 4.0 [] [] [] fungi +MULSROVGYOXEFK-UHFFFAOYSA-N CCn1cc(C(=O)NN2C(=O)CSC2c2ccccc2OC)c(=O)c2cc(F)c(N3CCNCC3)cc21 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PJWCWYVVTPIZED-UHFFFAOYSA-L Clc1ccc(Cn2c[n+](CCCCCC[n+]3cnn(Cc4ccc(Cl)cc4Cl)c3)cn2)c(Cl)c1.[Br-].[Br-] chembl_34 5.0 fungi +YLFKCEVTIGSNET-UHFFFAOYSA-M CCCCCCCCCCCCCCCC[n+]1cnn(Cc2ccc(Cl)cc2Cl)c1.[Br-] chembl_34 5.0 fungi +FQIRAHPSMFRXQP-MATZMOHBSA-N CN(C[C@H](NC(=O)[C@H](CC[S+](C)[O-])NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)C(=O)[C@@H](N)Cc1cccc(O)c1 chembl_34 5.0 5.0 gram-negative +RTBXADRNPWFQEH-VHERQONXSA-N CSCC[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@@H](CN(C)C(=O)[C@@H](N)Cc1cccc(O)c1)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NTUHLGDBWFIKRJ-JOVFFFIFSA-N CCC(C)CCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](C[C@@H](C)[C@H]2O[C@@H](N3CCC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 7.0 5.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +BCGADMPYCNVOHV-LNMDQKKGSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](C)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +MTCNVSBSVBUGIR-VHXRZMLCSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](C)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +OWSUCABCZMZXQT-DVIQSIHISA-N CCC(C)CCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](C[C@@H](C)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +RDXULKIQBMVUCA-YJNODCMDSA-N CCC(C)CCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](C[C@@H](C)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +KDAOMZKZBVULBB-ULSZVDQTSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](C)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)CC(O)CCCCCCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +KPLSMTDOSSOHFI-ZBEVHBEOSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](C)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)CCCCCCCCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +SAIABCQWJJCNMK-DBICELDASA-N CCC(C)CCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](C[C@@H](C)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +HXBVNXCXQRYFDP-DMAJEWDESA-N CCC(C)CCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](C[C@@H](C)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +IFDBMRFTQWWTKI-RGXFTDROSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](C)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)CC(O)CCCCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +HTBHJGFTGPSFIO-NHZTXUGESA-N CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](C)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)CCCCCCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +RFBRALXMUINPTK-RBRDNRNMSA-N CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](C)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCCCC(C)C)O[C@@H](CO)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +PPOMJAUCPSCPJT-LIKUXEGUSA-N CCC(C)CCCCCCCCCCCCCCC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](C[C@@H](C)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +IJVYIOJSMWALJU-FMKGYKFTSA-N O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1cc(O)ccc1O chembl_34 3.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +NBJLBIIZUDOBFX-FMKGYKFTSA-N Nc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c(O)c1 chembl_34 3.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +OGLDYJNJUMJAPU-FMKGYKFTSA-N O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1ccccc1O chembl_34 3.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +OHRLMHDIFRRMKH-NXWXRZEISA-N CC1(C)O[C@@H]2[C@H](O1)[C@@H](Cn1cc(COc3ccc(Cl)cc3)nn1)O[C@H]2n1ccc(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +VTFZCWNWULLLBF-VBSBHUPXSA-N COc1ccc(OCc2cn(C[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]4OC(C)(C)O[C@@H]43)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +OESJHTQXHHYUQP-NXWXRZEISA-N CC1(C)O[C@@H]2[C@H](O1)[C@@H](Cn1cc(COc3ccccc3)nn1)O[C@H]2n1ccc(=O)[nH]c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +RQVSNRJHTPSRIL-MBZUMOGISA-N NC(=O)OC[C@H](O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(C=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +AYXHZRVSIUJLAE-MNZXXUIQSA-N C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1OC(n2cc(C=O)nc2O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1 chembl_34 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +BDXVKABRRVJCRS-KQXJDBLFSA-N CCCCCCCn1cc(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nn1 chembl_34 5.0 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +OSWKWKBETDCHCA-OHRMCWGFSA-N NC(=O)OC[C@H](O)[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(C=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +VSIBSKJVEGOXHC-SQLXPRKWSA-N C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](O)c1ccc(O)cc1 chembl_34 8.0 [] [] [] fungi +ZZTILVFYKBCCCO-ZWPBKHOASA-N CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +MZWYEBXQQMOLTC-QGJUDNFOSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Amino acids and Peptides', 'Carbohydrates'] fungi +ZODHMHLWKHYDGU-QGJUDNFOSA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Amino acids and Peptides', 'Carbohydrates'] fungi +LSWHDEXPOATOIK-XYZPLYIDSA-N CSCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +HIAQDIDXGTZWOK-CFFVUIGPSA-N CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)[C@H]1OC(n2cc(C=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](C)[C@H](O)c1cc(O)ccn1 chembl_34 4.0 [] [] [] fungi +NVCWSXPZKPUAAY-NSBLWWESSA-N NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-positive +WDFIAOMTRUNBSB-WVCMGFTHSA-N CCCCCCCCCCCCCCCCC(=O)NC(CCCCCCCCCCCCCCC)C(=O)[C@H](NCCCC(=O)NCCCCNC(=N)N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] [] gram-negative +VCUYVNPXYVQWQT-ZTRYCJRDSA-N CCCCCCCCCCCCCCCCC(=O)[C@H](NCCCC(=O)NCCCCNC(=N)N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +CAZZDJPXULMESX-NBLXUMPRSA-N CCCCCCCCCCCCCC[C@@H](NC(=O)C(C)CCCNC(=N)N)C(=O)NC[C@@H]1CC[C@H]2[C@@H](C(=O)N1)[C@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +HTNWOHGDXJWZMD-OSIXGVPFSA-N CCCCCCCCCCCCCC[C@@H](NC(=O)C(C)CCCNC(=N)N)C(=O)NC[C@@H]1C[C@H]2[C@@H](C(=O)N1)[C@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BDAIUWGHCZQWDH-WYWVNNEHSA-N CCCCCCCCCCCCCC(=O)NC[C@@H]1C[C@H]2[C@@H](C(=O)N1CCCNC(=N)N)[C@@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +HTNWOHGDXJWZMD-FHDBTNDZSA-N CCCCCCCCCCCCCC[C@@H](NC(=O)C(C)CCCNC(=N)N)C(=O)NC[C@@H]1C[C@H]2[C@@H](C(=O)N1)[C@@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +BDAIUWGHCZQWDH-NLKCCNHKSA-N CCCCCCCCCCCCCC(=O)NC[C@@H]1C[C@H]2[C@@H](C(=O)N1CCCNC(=N)N)[C@H]([C@H]1O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]1O)ON2CCCN chembl_34 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-positive +DPOUUOVFQRNSFQ-ZWXYKEHYSA-N CO[C@H]1[C@H](O[C@@H](C(NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](OC(=O)CCCCCCCCCCCCN(O)C(=N)N)C(C)C)C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CN)[C@H]1O chembl_34 5.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RATIQJMMMZGLME-XURSNMBISA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)Nc2ccc(F)c(F)c2)=C[C@@H](O)[C@H]1O)C(N)=O chembl_34 6.0 [] [] ['Carbohydrates'] acid-fast +MTVCVDHANKHRCR-KMCLKLANSA-N CCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H](O)[C@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +VRWMWOCVTFGXIW-XLKIMWGESA-N CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H](O)[C@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +HUGRTNHITJQNAB-ITFDSIRVSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H](O)[C@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +FGVSXBGUUNIGBS-OOGIVFSOSA-N CCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC)[C@@H]([C@@H](O[C@@H]2OC(C(=O)N[C@H]3CCC[C@@H](C)NC3=O)=C[C@@H](O)[C@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +SKWZEVRPPPOLCP-YBPWYORFSA-N CCCCCCCCCCCNC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 5.0 [] [] ['Alkaloids', 'Carbohydrates'] acid-fast +RKJLQFSRVCUOFE-USBVHFDOSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)NCCCSC)=C[C@@H](O)[C@H]1O)C(N)=O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +FSXMRWZZBKLBLJ-XURSNMBISA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](O)[C@H]1O)C(N)=O chembl_34 5.0 [] [] ['Carbohydrates'] acid-fast +XGNXTYUDTXOGEU-QEIRNPHMSA-N CCCCCCCCCNC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +UWKLAAAJHVYLLD-USBVHFDOSA-N CCCCNC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2OC)O1 chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +RVEJXOKUHHMFKS-QZADJUIDSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@@H](O)[C@H]1O)C(N)=O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +BISOEENGZHMDEO-YMYWOGEWSA-N CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@@H](O)[C@H]1O)C(N)=O chembl_34 5.0 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +BLCCHVKMUXIXCX-PPPIMRGDSA-N COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H]([C@H](O)[C@H](NCCCNC(=O)[C@@H](N)[C@@H](O)C(C)C)C(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1 chembl_34 5.0 [] [] [] gram-positive +XCYIEIKJYLDKPA-HGCJXLBHSA-N CCC(C)CCCCCCC/C(C)=C/C(C)=C/C(=O)NCC(=O)N[C@H]1[C@H](OP(=O)(O)OC(C(=O)O)C(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +JJBWEBWBMNYISO-INIAQYQMSA-N CCCCCCCCCCCCCCC[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCNC(C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VOIRAAOMOGXXNM-BSZJRVBVSA-N CC(C)[C@H](O)[C@H](N)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C chembl_34 6.0 [] [] [] gram-positive +QEIIFQMHVIQJFR-PQGFBGAVSA-N CCCCCCCCCCCCC[C@@H](CC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@H]2O[C@@H](CN)[C@H](O)[C@@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OS(=O)(=O)O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O)OC(=O)C[C@H](C)CC(=O)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +SDUQYLNIPVEERB-QPPQHZFASA-N Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 chembl_34, spark 9.0 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +ODKNJVUHOIMIIZ-RRKCRQDMSA-N O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F chembl_34, spark 9.0 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +NNRRJUQQUMBTMH-WJMGFUCRSA-N CN1C(=O)[C@H]([C@H](O[C@H]2O[C@@H](CN)[C@H](O)[C@@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N(C)CC=C1C(=O)O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +MSVZOGHTXZMFOH-XCECKKHWSA-N CN1C[C@H](O)[C@@H](C(=O)O)N(C)C(=O)[C@@H]1[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +MILUMPSKKREQIG-CHIVGRQGSA-N CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)C1Cc2ccc(O)cc2CN1)C(=O)N/C=C1/C[C@@H](O)[C@H](N2CCC(=O)NC2=O)O1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PWMHGJDCYWHHHS-ODUWVELSSA-N CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)C1Cc2ccc(O)cc2C(C)N1)C(=O)N/C=C1/C[C@@H](O)[C@H](N2CCC(=O)NC2=O)O1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LCMAQEJYCYFSAV-CHIVGRQGSA-N CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)C1Cc2ccc(O)cc2CN1)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PGCKVTYKTIMSTM-ODUWVELSSA-N CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)C1Cc2ccc(O)cc2C(C)N1)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SYEOLQCDKYXZOT-MYXKXELDSA-N C[C@H](NC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 chembl_34 4.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-negative +OJHKMZCFWQGFRP-QIUGDOEESA-N C[C@@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)CN chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NDTQHYYNFPKKCR-ZDULOHSPSA-N C[C@@H](NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)C(N)c1cccc(O)c1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TUZQAXZZTPZSLG-WTIZNXNPSA-N CSCC[C@H](NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)[C@@H](N)C(Cc1cccc(O)c1)NCC(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 6.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JOBMSIXDKYOXNP-YAZJSUKSSA-N CSCC[C@H](NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)[C@@H](N)C(N)Cc1cccc(O)c1)C(=O)N/C=C1/C[C@@H](O)[C@H](N2CCC(=O)NC2=O)O1 chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IWUCXVSUMQZMFG-AFCXAGJDSA-N NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +FJBGYTCAOYEKSS-WTIZNXNPSA-N CSCC[C@H](NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)[C@@H](N)C(Cc1cccc(O)c1)NCC(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](N2CCC(=O)NC2=O)O1 chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IIBOEQVPWQJKKD-YAZJSUKSSA-N CSCC[C@H](NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(CN(C)C(=O)[C@@H](N)C(N)Cc1cccc(O)c1)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JJYHNIQKNWBWLD-MCUODEJNSA-N CCCCCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +OBRVJALUYHKEOH-RYEZTZEQSA-N CCCCCCCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +HBZIELVFLZEAJZ-UCALSWRLSA-N CCCCCCCCCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +QIALOLCQVZARHB-KUCVQZNWSA-N CCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +UYENEOMCTPEMEI-YFXMMCPQSA-N CCCCCCCCCCCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +BKEYDHQRSSWOPR-JDRLDMOISA-N C[C@H](N)C(=O)N(C)C[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NCC1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FNDYIFQVBCXIKR-YHIXZBSHSA-N C[C@@H]([C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NCC1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LHWBNSSWFWPRQM-FZTPQDILSA-N CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](C(=O)NCC1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@H](C)N chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZLCVRMPPXGFFQR-LRVBOIQFSA-N C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NCC1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IGSWOYQFUBCUDS-YHIXZBSHSA-N C[C@@H]([C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NCC1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)[C@@H](N)Cc1ccc(F)cc1 chembl_34 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-negative +FJIGGSIZHIRUGE-IMLAOZQKSA-N CC(C)C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)CN chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VVLFISHNJLAURF-TVZWZLRASA-N CCCCCCCCCC[C@H](CC(=O)O[C@H]1CN(C)[C@@H](C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O)OC(=O)C[C@H](C)CC(=O)O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +LNBWUQBQFPNAPJ-RWNDYGMISA-N CCC(C)C(N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](CCn2nnc(-c3ccc(Oc4ccccc4)cc3)n2)[C@H](O)[C@@H]1O chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +RLEJTVBZCKTZNU-WUHRBBMRSA-N Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O)O2)c(=O)[nH]c1=O chembl_34 7.0 gram-negative +HBOMLICNUCNMMY-XLPZGREQSA-N Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O chembl_34, coadd_03_01-02-2020, spark 5.0 gram-negative +PWVUOVPUCZNICU-ZIYNGMLESA-N Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)o1 chembl_34 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +ORCGYGQTIDLLPC-UHFFFAOYSA-N CC(=O)c1c(O)cc2c3c(cccc13)C=C(CO)O2 chembl_34 5.0 4.0 [] [] ['Polyketides'] gram-positive +ZTJGKGFTDVTROI-VVVCHXIZSA-N CC(=O)c1c(O)cc2c3c(cccc13)C=C([C@H](O)[C@@H](C)O)O2 chembl_34 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +ZIXRCMARHFRPFP-UHFFFAOYSA-N CC(=O)c1c(O)cc2c3c(cccc13)C=C(C=O)O2 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AIWKZCUQAVSKJV-UHFFFAOYSA-N CC(=O)c1c(O)cc2c3c(cccc13)C=C(C)O2 chembl_34 4.0 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +KYEOFPQMKKZNAJ-UHFFFAOYSA-N CC(=O)CC1=Cc2cccc3c(C(C)=O)c(O)cc(c23)O1 chembl_34 5.0 4.5 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +DZZDDWSZEOASLD-QPWGPPCNSA-N NCCCNC(=O)c1ccc(C(c2cccc(F)c2)n2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1 chembl_34 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +GVWUPVUFIBJMJP-UYCXCSBCSA-N NC(=O)CCCNC(=O)c1ccc(C(c2cccc(F)c2)n2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +VKGGZCODBIDYNA-UNVCSADESA-N O=C1N[C@H]2[C@H](CS[C@H]2CCCCCc2cn(C(c3ccc(C(=O)NCCCc4c[nH]cn4)cc3)c3cccc(F)c3)nn2)N1 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +VIMKEKUYLYGJGW-QNKVVAGZSA-N O=C1N[C@H]2[C@H](CS[C@H]2CCCCCc2cn(C(c3ccc(C(=O)NCCc4c[nH]cn4)cc3)c3cccc(F)c3)nn2)N1 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +CLTOXRCQDIBPDI-XMMBWAHJSA-N Nc1cc(CNC(=O)c2ccc(C(c3cccc(F)c3)n3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)ccn1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LOTYKTRNFDRNAY-UHFFFAOYSA-N CN1CCC(C(=O)NC(=O)c2c(F)ccc(OCc3nc4cc(C(F)(F)F)cnc4s3)c2F)CC1 chembl_34 6.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +SZUDLWQSWVGAST-OOOMZPGFSA-N C/C=C(\NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3csc(n3)C([C@H](C)O)NC(=O)c3csc(n3)[C@H](C(C)C)NCc3csc(n3)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)NC[C@@H](C)O chembl_34 6.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +OWWMQNCXYRQWSD-IJBKMQQTSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(OC[C@@H](OC(=O)c5c(O)cc(O)cc5O)[C@@H]5OCO[C@H]54)O[C@H]3[C@H]2O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@H](C)O6)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O chembl_34 7.0 5.0 gram-positive +FXSFWUNCIOIMAC-NZWGDNNXSA-N CO[C@@H]1[C@H](O)[C@@H](OC)[C@H](O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C(=O)[C@@H](C)[C@@H](O)[C@H](C)C2C/C=C/C=C/C=C/[C@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@@H](O)/C(C)=C/CC(=O)O2)O[C@@H]1C chembl_34 5.0 4.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RUYAJWJYHDPNKE-KZDDPAQOSA-N CNC(=O)[C@@H]1NC(=O)c2csc(n2)-c2nc(-c3nc(C4=NC(C(=O)N5CCC[C@@H]5C(N)=O)CO4)cs3)ccc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2csc1n2 chembl_34 7.0 4.0 ['Cyclic peptides', 'RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IWBADCVFZDCUTN-IDMQDXBZSA-N CC/C=C/[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)[C@@H](O)[C@H](O)C(C)/C(Cl)=C/C=C/C=C(C)/C=C/C=C/C(=O)O[C@@H]1CC(C(=O)O)CC[C@@H]1O chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] gram-positive +MDMUTCFXKKMCNK-MPWPFFBDSA-N C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)C[C@@H](C)OCc4cc([C@H](C)O)c5c(n4)[C@@H](O)C(C=C5)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N[C@]3(c3nc(C(=O)N[C@H](C(=O)N/C(=C\C)c4nc(C(=O)N[C@H](c5ncc(C(N)=O)s5)C(C)(O)[C@@H](C)O)cs4)[C@@H](C)O)cs3)CC2)n1)C(N)=O chembl_34 7.0 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WTXZYWMXINSMQG-IUJSMIQMSA-N C/C=C\C=C\[C@@H]1C[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)C2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)cc[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C chembl_34 6.0 6.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +ADUXHLNCDZRIAM-NSHDSACASA-N Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NC(=O)CNC(=O)c4ccc(O)c(O)c4)sc3C2)c(Cl)c1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +BKAOICHLBRIYPV-NBQZKYEYSA-N C[C@H](NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)NNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 4.5 6.0 [] [] ['Alkaloids'] gram-negative +PUHZJBGFFAJUHI-XXBNENTESA-N O=C(CCCCCNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +YQKKPNBEQFJRFM-UTKZUKDTSA-N O=C(CCCNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +LRDPHEVYVVNAJQ-WTNAPCKOSA-N O=C(NNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +DWZJVAAVMNSDMQ-BEFAXECRSA-N O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +AENJUIQLPUNIJX-NYMACZPPSA-N O=C(NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZWRBMILGUFADAG-KDOFPFPSSA-N O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 4.5 5.0 [] [] ['Alkaloids'] gram-negative +KSZQXDAYVWOQHM-GQOCTPOGSA-N CC(C)[C@H](NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)NNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +JFNZLSSVKRLFHU-NYMACZPPSA-N COc1ccc(C[C@H](NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C(=O)NNC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DXPYJFYULRQNTQ-UYGWAKOBSA-N CC[C@H](C)C(NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)NNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +GRHQYVFZTGFCPX-JKSHRDEXSA-M CC(C)(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NNC(=O)[C@@H]2CC[C@@H]4CN2C(=O)N4OS(=O)(=O)[O-])cn3C2CC2)CC1.CCCC[N+](CCCC)(CCCC)CCCC chembl_34 5.0 gram-positive +XIPMGJBLMSQBRJ-UHFFFAOYSA-N FC(F)(F)c1ccc(CN2CCN(Cc3c[nH]c4ccc(Br)cc34)CC2)c(N2CCCC2)c1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QARIQWGFFIJTBA-UHFFFAOYSA-N N#Cc1ccc2[nH]cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4N4CCCC4)CC3)c2c1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ILPDULLRIDKHOI-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4N4CCCC4)CC3)c2c1 chembl_34 5.0 4.0 gram-positive +MBTORNUOGNIICE-UHFFFAOYSA-N Fc1ccc2[nH]cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4N4CCCC4)CC3)c2c1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PHGYXVKIMNINGH-UHFFFAOYSA-N COc1ccc2[nH]cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4N4CCCC4)CC3)c2c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XZRVYLRYVQUTAV-UHFFFAOYSA-N FC(F)(F)c1ccc(CN2CCN(Cc3c[nH]c4ccc(Cl)cc34)CC2)c(N2CCCC2)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WHVSRUYWKXTJPE-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(Br)ccc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HCUFWFZWFHQZAQ-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(C#N)ccc21 chembl_34 5.0 4.0 gram-positive +QUIBFKISHKZBCQ-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc([N+](=O)[O-])ccc21 chembl_34 4.0 4.0 gram-positive +BMXIEWJCZURDLM-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(F)ccc21 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PVOIBIIMKBRGGG-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc(Cl)ccc21 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +UECIZERKLRBDFD-UHFFFAOYSA-N Clc1ccc(CN2CCN(Cc3c[nH]c4ccc(Br)cc34)CC2)c(Cl)c1 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TYNNRTUHNRBHRF-UHFFFAOYSA-N N#Cc1ccc2[nH]cc(CN3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1 chembl_34 5.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +JTQDBISWZLCXBP-UHFFFAOYSA-N O=[N+]([O-])c1ccc2[nH]cc(CN3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1 chembl_34 5.0 4.0 gram-positive +YRBQHVQLGKYZGN-UHFFFAOYSA-N Fc1ccc2[nH]cc(CN3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JEYMOWDNYUYFOY-UHFFFAOYSA-N Clc1ccc(CN2CCN(Cc3c[nH]c4ccc(Cl)cc34)CC2)c(Cl)c1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QJEHZPAOHSZGDJ-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(Br)ccc21 chembl_34 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZYXJUGYUDSORMW-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(C#N)ccc21 chembl_34 5.0 4.0 gram-positive +AYURGRIRZZTLSE-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(Cl)ccc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HNINFGAWYKGLGE-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc([N+](=O)[O-])ccc21 chembl_34 5.0 4.0 gram-positive +GOUHKKBHLPUQQW-UHFFFAOYSA-N Cn1cc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c2cc(F)ccc21 chembl_34 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GEGKNHKACAMNOE-RDTKLXTLSA-N CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)C(C)C)C(C)C chembl_34 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UIXPTTDYPUINFL-LYOHBZGMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)O chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HPASNYRKDRGTQL-IRWJAMGNSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)C(C)C)C(C)C chembl_34 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YXNKTOYTHKJHIU-QFCBPOGJSA-N CC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)O)[C@@H](O)[C@H]1S[C@@H](n2cc/c(=N\C(N)=O)n(C)c2=O)[C@H](O)[C@@H]1O chembl_34 8.0 8.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MKSJTOIGGRJAKW-XLIVJYPCSA-N CC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](CCC(=O)NCCNC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O chembl_34 9.0 8.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MELZVOISFVUDPN-DLRIENLKSA-N C[C@H]1[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O chembl_34 6.0 [] [] ['Alkaloids'] gram-negative +IGLLLIFKWQYXNY-PZUXKKGISA-N CC[C@H](CCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O)O[C@@H]1O[C@H](COC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]1O chembl_34 8.0 [] ['Fatty acyl glycosides'] ['Fatty acids'] fungi +GJCQLXVWENJHAE-XTCIEZIFSA-N CCCCCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1O[C@H](CO[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O chembl_34 8.0 ['Glycosylmonoacylglycerols'] ['Glycerolipids'] ['Fatty acids'] fungi +PUUWMFZWQUAGCG-UHFFFAOYSA-N Cc1ccc(CC2CCC(=O)N2)c(C)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SIXUXMXDQFOIKA-DXHCCZSWSA-N C/C(=C\[C@@H](O)C/C(C)=C/CCc1ccoc1)C/C=C/c1ccoc1 chembl_34 6.0 ['Norsesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] fungi +NDYHVWGWXSGACG-BMFOEZNISA-N C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)c2ccccc2NC(=O)/C(=C\c2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LDFXJOMAYBSKJG-HOEMGYBPSA-N CC(C)[C@@H](C)[C@@H]1O[C@@H]1[C@@H](C)[C@H]1[C@@H](O)C[C@]2(O)C3=CC=C4C[C@@H](O)CC[C@]4(C)C3[C@H](O)C(=O)[C@]12C chembl_34 6.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] fungi +UPMCJHRCQLXGPP-GOZBUJHGSA-N C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C(=O)O3)C(C)C chembl_34 6.0 ['Ergostane steroids'] ['Steroids'] ['Terpenoids'] fungi +FNZVZZPHRKKNAM-PZNAUCJKSA-N CC(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)[C@@H](O)[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)[C@@H](C)C(N)=O chembl_34 7.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +LJTJFNGELXJHRC-PHLQSJNBSA-N CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)O chembl_34 7.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +BBJLOYGGTHNYBP-DUAFHGNRSA-N C/C=C(\NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N(C)[C@@H](C)C(=O)O)[C@H](OC)c1ccc(O)cc1)[C@@H](C)O chembl_34 7.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VTJUVFVMMXJVKM-RPUUGKQVSA-N C/C=C(\NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O chembl_34 7.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +DXCGBYCPMYNZGA-IQNMQHFLSA-N CCC(C)CCCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 8.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CTFOSVADXQTVMM-REVKYEQOSA-N CCC(C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 8.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +CMFPORNVNZYLRH-AUYSWKLHSA-N CCC(C)CC(C)CCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 8.0 [] [] ['Amino acids and Peptides'] fungi +UZGWGZSRLAITPB-SMSJGLPFSA-N CCC(C)CC(C)CCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O chembl_34 8.0 [] [] ['Amino acids and Peptides'] fungi +XIKGETOZQXNXHV-CPFPKWEUSA-N C=CC1OC1(C)CC(C)/C(C)=C/C=C(C)\C=C(OC)\C(=C/C(=O)OC)OC chembl_34 6.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +TYJCYPNPSKWQBR-ZFWIDMHZSA-N C[C@@H]1CCC/C=C/[C@@H]2O[C@](O)(C[C@@H](O)C/C=C\C=C\C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C/C=C\C(=O)O1)[C@H]2O chembl_34 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +UJGOPUMKVFREMX-AMXPNXBKSA-N CC1CCC/C=C/[C@@H]2O[C@@H](C/C=C\C=C\[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O chembl_34 7.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +KMKZBIGDFUKDCN-QLVJNLMHSA-N C[C@@H]1CCC/C=C/CCC(=O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 chembl_34 8.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +PZILNXCOIHJJCW-CPMGABRSSA-N C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](OC(=O)CCC(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 8.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +NDMBRILKNZCXKI-VSLHKEBXSA-N C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 8.0 ['Lactones'] ['Fatty esters'] ['Fatty acids'] fungi +DOHNJEOZBOTEAH-QPPOOLOWSA-N C[C@@H]1CCCCC/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 chembl_34 8.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +HUEUKSNRFPKEMR-QZNQYOMYSA-N C[C@@H]1CCCCC/C=C/[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 8.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +RQTSCDVSKIOZMR-UKTZZPOBSA-N CO[C@H]1/C=C/C=C/CCC[C@@H](C)OC(=O)/C=C\C=C\C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C=C/C=C\C[C@H](O)C1 chembl_34 8.0 ['Lactones', 'Polyene macrolides'] ['Macrolides', 'Fatty esters'] ['Fatty acids', 'Polyketides'] fungi +YYUQLDLABXPGOV-ZSOXZCCMSA-N CCCC[C@H](CC)C1NC(=O)c2ccccc2N1 chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +DAQXBHJQHGIETF-NSHDSACASA-N CCCC[C@H](CC)c1nc2ccccc2c(=O)[nH]1 chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ABVVAMNPGZCMOL-UHFFFAOYSA-N CC(=O)OCc1cc(=O)occ1O chembl_34 6.0 ['2-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] fungi +XIAQCLJUACZXTD-HSVQPFKZSA-N CC1CC[C@@H](O)/C=C/CC[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 chembl_34 6.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +KMEBAOJKBHMYSK-CGEFVFFESA-N CC1CCC/C=C/CC[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C/C=C/C=C\C(=O)O1 chembl_34 6.0 ['Lactones', 'Polyene macrolides'] ['Macrolides', 'Fatty esters'] ['Fatty acids', 'Polyketides'] fungi +QUUIKEBXSVWBDR-UHFFFAOYSA-N COc1cccc2c1C(=O)C1C(O)=CC(C)=CC1C2=O chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +UZMNPDXURXCNDQ-UHFFFAOYSA-N CCc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 chembl_34 7.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] fungi +YJUBDQRBJQTJHH-UWVGGRQHSA-N CC[C@@H](CC(=O)C(Cl)Cl)[C@H](C)c1ccc([N+](=O)[O-])cc1 chembl_34 7.0 fungi +JCTRJRHLGOKMCF-RIYZIHGNSA-N COc1cc(/C=N/O)nc(-c2ccccn2)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KOTACARTLSNDDK-KJWRZXGLSA-N CO[C@H]1C(=O)N[C@]2(O)CC(=O)N(C)CC(=O)N[C@H](Cc3c[nH]c4cc(Cl)ccc34)C(=O)NCC(=O)NC[C@H](O)CC(=O)N[C@H]([C@@H](O)[C@@H](O)C/C=C/C=C/c3ccccc3)[C@@H](O)C(=O)N[C@@H]12 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KCUAHALVFZQCSG-CMBQYIQPSA-N CC1=CC[C@]23C[C@H]1C[C@@](C)(O)[C@H]2[C@H](O)C[C@@H]3C chembl_34 6.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +MWJFQIAPGJUWFB-IIYRAJEGSA-N CC(=O)O[C@@H]1C[C@H](C)[C@@]23CC=C(C)[C@@H](C2)C[C@@](C)(O)[C@@H]13 chembl_34 7.0 ['Cedrane and Isocedrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +UJQYDWBSIBUUKS-KSVPPNQKSA-N COc1ccc2c(c1OC)O[C@]1(C(=O)N3O[C@@H]4C(=CC=C[C@H]4O)C[C@@]3(SC)C(=O)N1C)[C@@H]2SC chembl_34 5.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +MGOFATRHLJYLQK-UHFFFAOYSA-N CC(C)=CCn1cc(CC2NC(=O)C(C(C)C)NC2=O)c2ccccc21 chembl_34 7.0 [] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +FKGFNDCDCVJKOJ-LOVZFBTJSA-N CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@@H]1C[C@@H]3C(=O)CC[C@@H](O)[C@@H]3N1C2=O chembl_34 7.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +FZVZQZDYZWKKHU-AILIBSFYSA-N CS[C@@]12C[C@@H]3C(=O)CC[C@H](O)[C@@H]3N1C(=O)[C@]1(SC)C[C@H]3C(=O)CC[C@@H](O)[C@@H]3N1C2=O chembl_34 7.0 ['Thiodiketopiperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] fungi +PZRCCRWGGJKTKC-GZLQHJCCSA-N CC(C)C1=C2N=C3OC=CC=C[C@@]34OC[C@H]3O[C@@]4(OC3(C)C)N2[C@@H](Cc2ccccc2)C(=O)N1 chembl_34 5.0 [] [] [] fungi +PJFLRPWJQDKHSU-YSPGDKPBSA-N CO[C@H](c1ccc(O)cc1)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)O chembl_34 7.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +VIZHAVVFNZVQHE-JGMVBJFJSA-N CC(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)[C@@H](O)[C@@H](O)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC(N)=O chembl_34 7.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +ZIWXKVUFPPUSHF-JEPZORHXSA-N C/C(Cl)=C/C=C/C=C/C=C/C=C/C(O)=C1\C(=O)C(CC(N)=O)N([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@H]2OC[C@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C1=O chembl_34 6.0 ['3-oligoenoyltetramic acids'] ['Linear polyketides'] ['Polyketides'] fungi +ASFFXQFOOKWWII-FLIBITNWSA-N CCCCCCCCC(O)C(O)CC/C=C\CCCCCC(O)C(N)CO chembl_34 6.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] fungi +DRBDHIRLTHJHQY-NCCIVEADSA-N COc1ccc(/C=C/CCCC[C@H](C)[C@H](O)[C@@H](O)[C@H]2NC(=O)C[C@@H](O)CNC(=O)CNC(=O)[C@@H](Cc3c(C(=O)O)[nH]c4ccccc34)NC(=O)CN(C)C(=O)C[C@H]3NC(=O)[C@H](O)[C@H]3NC(=O)[C@H]2O)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +HLPAFTRIWNRXSW-OXRSWISUSA-N COc1ccc(/C=C/CCCC[C@H](C)[C@H](O)[C@@H](O)[C@H]2NC(=O)C[C@@H](O)CNC(=O)CNC(=O)[C@@H](Cc3c(C(=O)O)[nH]c4ccccc34)NC(=O)CN(C)C(=O)C[C@H]3NC(=O)C[C@H]3NC(=O)[C@H]2O)cc1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] fungi +KMQWWGLIGSFYAT-UHFFFAOYSA-N COc1c(Br)cc(Br)cc1Oc1c(O)cc(Br)cc1Br chembl_34 6.0 ['Marine-bacterial DPEs'] ['Diphenyl ethers (DPEs)'] ['Shikimates and Phenylpropanoids'] fungi +LREQFFZTNFHDAQ-LNXNBQQVSA-N C=C[C@@](C)(CC/C=C(\C)CC[C@]1(C)C(C=O)=CCC[C@H]1C)S(=O)(=O)CCNC(=N)N chembl_34 5.0 ['Cyclophytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +ZKAIIIOGWKNEAA-MVIONNKRSA-N CC1=CCC[C@H](C)[C@@]1(C)CC/C(C)=C/CC/C(C)=C/CS(=O)(=O)CCNC(=N)N chembl_34 6.0 ['Cyclophytane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +HGZBYTYKEVODQE-CUTDAANYSA-N CCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)O[C@H](C)CCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)NC(=N4)N65)[C@@H](C)N=C(N1)N23 chembl_34 6.0 6.0 ['Tricyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] fungi +AKYYOIDSLIDKRA-DHZZXXTESA-N CCCCC(C)C/C(=C/[C@@]1(CC)OC(=O)C[C@@H]1O)CC chembl_34 5.0 ['Open-chain polyketides'] ['Linear polyketides'] ['Polyketides'] fungi +ATHZZRJFORDQAQ-WUZONIFHSA-N COC(=O)CCC[C@@H]1CC[C@@H](C#C/C=C/CCCCCC/C=C/Br)O1 chembl_34 5.0 fungi +YSMDFLALSHLRFH-HRHYOCKMSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC5CC[C@]6(C)C7=C(CC[C@H]6C5(C)C)[C@]5(C)CC[C@H]6[C@]5(CC7)C(=O)O[C@@]6(C)C[C@H](O)CC(C)C)OC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)O[C@@H]3CO)OC[C@H]2O)O[C@H](CO)[C@H]1O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +OQMJPPPMLIDULG-MOHLGFAHSA-M C=C(C)CCC[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@@]31O.[Na+] chembl_34 6.0 fungi +HOGHBEDTLGAJAS-CPJSRVTESA-N CC(C)=CCc1c(O)ccc2c1O[C@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@@H]21 chembl_34 6.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VNTSSLCFFUCTNP-UHFFFAOYSA-N CC(C)=CCc1cc2c(cc1O)OCc1c-2oc2c(CC=C(C)C)c(O)ccc12 chembl_34 6.0 ['Coumestan', 'Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OOAXWUFECWLVEQ-IZZNHLLZSA-N COc1ccc2c(c1CC=C(C)C)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@]21O chembl_34 6.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZFUZIYGRFSXEIQ-LFABVHOISA-N COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OCC21 chembl_34 5.5 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QNMYAYDPWHAXCP-FVMDXXJSSA-N Oc1cc2c(cc1O)[C@@H]1Oc3cc4c(cc3[C@@H]1CO2)OCO4 chembl_34 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QDFOIPGNWHJEBT-POHAHGRESA-N COc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OC chembl_34, spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +YLTAACGAMYRNJR-PDGQHHTCSA-N Cc1ccc(C)c(/C=C2\SC(=O)N(CCC(=O)Nc3ccccc3O)C2=O)c1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +NVLXOBHBYUBOMM-UUYOSTAYSA-N N#Cc1ccccc1-c1ccc(CN2C(=O)S/C(=C\c3c(Cl)cccc3Cl)C2=O)cc1 chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +XJTURKDZTCNEIH-MXAYSNPKSA-N O=C(CN1C(=O)S/C(=C\c2cccc(-c3cc(=O)c4ccccc4o3)c2)C1=O)c1ccc([N+](=O)[O-])cc1 chembl_34 5.0 fungi +IQQSRUZDHBYITQ-MXAYSNPKSA-N O=C(CN1C(=O)S/C(=C\c2cccc(-c3cc(=O)c4ccccc4o3)c2)C1=O)c1ccc(F)cc1 chembl_34 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RMRNOSQXQCTWQC-OQFOIZHKSA-N COC(=O)CN1C(=O)S/C(=C\c2cn(CC(=O)OC)cn2)C1=O chembl_34 5.5 6.0 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +SDHIXARCLVIOJM-UHFFFAOYSA-N c1cncc(-c2ncc(-c3ccc4c(c3)OCO4)o2)c1 chembl_34 5.0 ['Oxazole alkaloids', 'Pyridine alkaloids'] ['Tyrosine alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RFPUTOSCASFEEO-UHFFFAOYSA-N COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCCC1C3 chembl_34 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +PEUZMFGOKCARRO-UHFFFAOYSA-N COc1cccc2c1C(=O)c1nccc3cc4c(c-2c13)COC4 chembl_34 5.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +DYFPSCQWWKLJBB-NQLNTKRDSA-N CCCCC/C=C\C/C=C\CCCCc1cc(=O)c2ccccc2n1C chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SEJMOGTXKBZEMP-NQLNTKRDSA-N CCCCC/C=C\C/C=C\CCc1cc(=O)c2ccccc2n1C chembl_34 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +RHAUWGIEJQJQQH-SREVYHEPSA-N CCCC/C=C\CCCCCCc1cc(=O)c2ccccc2n1C chembl_34 6.0 ['Acridone alkaloids', 'Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +AQMHOXYECLHCGB-SREVYHEPSA-N CCCC/C=C\CCCCc1cc(=O)c2ccccc2n1C chembl_34 6.0 ['Acridone alkaloids', 'Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZLIHBZFNMQLPOT-UHFFFAOYSA-N CCCCCCCCCCCc1cc(=O)c2ccccc2n1C chembl_34 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZXSGSFMORAILEY-HNNXBMFYSA-N O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 chembl_34 6.0 acid-fast +GCEYOMBDTZKZAO-PKNULQPYSA-N [C-]#[N+][C@]12C=CC(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C chembl_34 5.0 [] [] [] acid-fast +JUZKIODJYIMVBI-INSWYDPJSA-N [C-]#[N+][C@]12C[C@@H](O)C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](C[C@@H](Cl)[C@]2(C)C=C)C5(C)C chembl_34 5.0 [] [] [] acid-fast +KAXIDSYNDHUROH-OWINPNOJSA-N [C-]#[N+][C@]12C[C@@H](O)C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C chembl_34 5.0 [] [] [] acid-fast +DIKMWTRJIZQJMY-CYFREDJKSA-N C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O chembl_34 4.0 ['Indole diketopiperazine alkaloids (L-Trp, L-Ala)'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] acid-fast +OJGDCBLYJGHCIH-UHFFFAOYSA-N CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JBDGDEWWOUBZPM-XYPYZODXSA-N Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +WRBOHOGDAJPJOQ-UHFFFAOYSA-N O=Cc1ccc2[nH]c3ccccc3c2c1 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +LDKCHJXUOLZQQV-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1cc(OC)c(C(=O)O)cc12 chembl_34 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WEEFNMFMNMASJY-UHFFFAOYSA-M COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-] chembl_34 5.0 acid-fast +ZAGYUWHLBHWPJF-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCC2 chembl_34 5.0 acid-fast +SFFGDTZGTRTGHF-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCC2 chembl_34 5.0 acid-fast +GBJFCNKVFIIRII-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCC2 chembl_34 5.0 acid-fast +JFVHOPKXSRWCSY-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCC2 chembl_34 5.0 acid-fast +YJLIAACRFBCVGJ-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCC2 chembl_34 5.0 acid-fast +GAHTVOHCJNKNKY-UHFFFAOYSA-N O=C(NN1C(=O)C(Cl)C1c1ccccc1Cl)c1cc(O)c(O)c(O)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LZTQQSPAONOYCU-UHFFFAOYSA-N O=C(NN1C(=O)C(Cl)C1c1cccc(Cl)c1)c1cc(O)c(O)c(O)c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +MRZXTKHTCTWIMX-UHFFFAOYSA-N CN(C)c1ccc(C2C(Cl)C(=O)N2NC(=O)c2cc(O)c(O)c(O)c2)cc1 chembl_34 6.0 [] [] [] acid-fast +DLAAZHYCQJYSCW-UHFFFAOYSA-N O=C(NN1C(=O)C(Cl)C1c1ccc(Cl)cc1)c1cc(O)c(O)c(O)c1 chembl_34 6.0 [] [] [] acid-fast +JNIIDKODPGHQSS-FHLJGSFWSA-N N=C1NCCC([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC2=O)N1 chembl_34 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +GXFAIFRPOKBQRV-GHXCTMGLSA-N NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O chembl_34 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +VRDIULHPQTYCLN-UHFFFAOYSA-N CCCc1cc(C(N)=S)ccn1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +DHSUYTOATWAVLW-WFVMDLQDSA-N CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O chembl_34, spark 4.0 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +XDAOLTSRNUSPPH-DEOSSOPVSA-N C[C@@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 chembl_34 8.0 acid-fast +MJOAPUNZUDEDFQ-CNHKJKLMSA-N CC(C)=CCC/C(C)=C/CNCCNC12CC3CC(CC(C3)C1)C2 chembl_34 6.0 [] [] ['Terpenoids'] acid-fast +VHICVQHWJQGMTI-XUYOFJFJSA-N CCCCCCCCCC(=O)O[C@H]1[C@@H](OC)[C@H]([C@H](O[C@@H]2OC(C(=O)N[C@@H]3CCC[C@H](C)NC3=O)=C[C@@H](O)[C@H]2O)C(N)O)O[C@@H]1n1ccc(=O)[nH]c1=O chembl_34 7.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Alkaloids', 'Carbohydrates'] acid-fast +TXYNXZARAWOFAI-UHFFFAOYSA-N Nc1ccccc1-c1c[nH]c(C(=O)O)c1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +PRQOBBCSUYJFKP-UHFFFAOYSA-N O=C1C=CC2=NC=CC3c4cccc(O)c4N1C23 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AORLEWGZMFBGQF-UHFFFAOYSA-N O=CNCCCCC(NC(=O)C1COC(c2ccccc2O)=N1)C(=O)O chembl_34, spark 4.0 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] acid-fast +DWNOKZAUCUQUCC-UHFFFAOYSA-N CC(=O)OC1CCN2Cc3ccccc3N=C12 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +WHYHXZBXVWMGED-UHFFFAOYSA-N Nc1c(Br)cc(O)c(CC(=O)O)c1Br chembl_34 5.0 [] [] [] acid-fast +OLYNXAXGZUKQDD-UHFFFAOYSA-N COc1cc2c(cc1OC)C(CC(C)=O)N(C)c1c-2ccc2cc3c(cc12)OCO3 chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +LFLWHAAJXXXHNT-UHFFFAOYSA-N COc1cc2c(cc1OC)-c1c3c(cc4ccnc(c14)C2=O)COC3 chembl_34 4.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +NVJYFLIGJIVBHY-OWINPNOJSA-N C=C[C@@]1(C)[C@H](Cl)C[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1(C#N)C=CC5(C)C chembl_34 6.0 acid-fast +HDJMONWIUJAXCZ-UQQQWYQISA-N CC1CCC(=NNC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YJCYDMBLZOKCKM-UHFFFAOYSA-N CCCC1CCC2(CC1)SCC(=O)N2NC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KHJREOQCERRAME-OWOJBTEDSA-N Nc1nc(/C=C/CNC(=O)c2cc(Br)c[nH]2)c[nH]1 chembl_34 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] acid-fast +FNYANZOAUXMIEC-PWSUYJOCSA-N C=C1c2[nH]cc(Br)c2[C@H]2NC(N)=N[C@]23CCCN13 chembl_34 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +REWIMHIVGDGBBY-UHFFFAOYSA-N O=C1C(c2ccc(O)cc2)=C(c2ccc(O)cc2)C(=O)N1CCc1ccc(O)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +VSRODIJFMZISTL-USHMODERSA-N O=C1C(c2ccc(O)cc2)=C(c2ccc(O)cc2)/C(=C/c2ccc(O)cc2)N1CCc1ccc(O)cc1 chembl_34 4.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] acid-fast +GKEKXUQOGPELQA-UHFFFAOYSA-N O=C1C(c2ccc(O)cc2)=C2C(=C(c3ccc(O)cc3)C(=O)N2CCc2ccc(O)cc2)c2ccc(O)cc21 chembl_34 5.0 [] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] acid-fast +CANRNZBVKKQKEQ-VXWPTCLQSA-N Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4C4(C[C@@H]7/C=C\CCCCN7C45)C6)nccc3c2c1 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MFDADOYAAWFHON-BBKHQMJKSA-N CC(=O)C[C@H]1C[C@H]2[C@H]([C@@H]3c4[nH]c5ccccc5c4CCN13)[C@H](O)C13CC/C=C\CCCCN1C[C@@]21CC/C=C\CCCCN[C@@H]31 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MFDADOYAAWFHON-XSGDHXSASA-N CC(=O)C[C@@H]1C[C@H]2[C@H]([C@@H]3c4[nH]c5ccccc5c4CCN13)[C@H](O)C13CC/C=C\CCCCN1C[C@@]21CC/C=C\CCCCN[C@@H]31 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +KYLZDBBEWRTKTG-PYBBOEBHSA-N O=C1CCCN2[C@@H](CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5c(O)cccc56)[C@@H]1CC4)[C@H]23 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +AMSNINGPDSUBHZ-BZQDAOPOSA-N Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CCC3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PNMHHUQUCHHRCH-UHFFFAOYSA-N COc1c2ccoc2cc2c3c(ccc12)OCO3 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +TUEVPLFSPMZREE-UHFFFAOYSA-N c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2 chembl_34 5.0 acid-fast +AGJAUFUNZWHLKE-SQIWNDBBSA-N CCCCCCCCC/C=C/C=C/C(=O)NCC(C)C chembl_34 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] acid-fast +FMNAJJZWBPIGKK-DRMKTFGDSA-M CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cn2C.[Cl-] chembl_34 6.0 acid-fast +RCPUQMXPVBVACV-HKUFFGAVSA-M CO/N=c1\[nH]cnc2c1[n+](C/C=C(\C)CC/C=C(\C)CCC1CCCCC1)cn2C.[Cl-] chembl_34 6.0 acid-fast +WYWHXQSQJQWLOK-HBJZOVGWSA-M C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\OC)c21.[Cl-] chembl_34 6.0 acid-fast +HOIOSDYQXOMEHE-UHFFFAOYSA-N CN1C=NC2=C(N)NCNC21 chembl_34 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] acid-fast +BMJABLUWVJRIBX-BEHXQNNVSA-N CC1=CCC[C@H](C)[C@@]1(C)CC/C(C)=C/CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21 chembl_34, spark 5.0 6.0 acid-fast +JOEBJSJEYONTJT-GZMWBSFESA-N C=C1CC[C@@]2(C#N)[C@H]3[C@H](CC[C@@H]2C)[C@@H](C)C[C@@H](CC(C)(C)NC(=O)CN2CCC2=O)[C@H]13 chembl_34 5.0 acid-fast +HAWZJHHTADLZGG-XQOOQLJESA-N C=C1CC[C@@]2(C#N)[C@H]3[C@H](CC[C@@H]2C)[C@@H](C)C[C@@H](CC(C)(C)C)[C@H]13 chembl_34 6.0 acid-fast +MMAYTCMMKJYIAM-PHKAQXKASA-N CC[C@H]1C[C@H]2C[N@]3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13 chembl_34 4.0 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +HSIBGVUMFOSJPD-CICBKQEESA-N CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13 chembl_34 4.0 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +FFVRRQMGGGTQRH-YWKPPDPDSA-N CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC chembl_34 4.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +VZTUKBKUWSHDFM-UHFFFAOYSA-N c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 chembl_34 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +RFWCCZDSXIZJMF-UHFFFAOYSA-N COc1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 chembl_34 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +LTSPCGWFQLHECP-UHFFFAOYSA-N Oc1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 chembl_34 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +KGVANRZKBPUYPV-PWFBFJQWSA-N CC/C=C(\C)C[C@H](C)C[C@H](C)/C(O)=C1/C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O chembl_34 5.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +CRZCNQJDEBVYEU-DUQOIEBXSA-N CC/C=C(\C)C[C@H](C)C[C@H](C)/C(O)=C1/C(=O)N[C@@H]([C@@H](O)c2ccc(O)cc2)C1=O chembl_34 5.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +GCNGRDPCOLMSIC-UHFFFAOYSA-N CC(C)=CCc1c(O)ccc2[nH]c3ccc(C=O)cc3c12 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +INFFNJXOAJWVCS-UHFFFAOYSA-N COc1ccc2[nH]c3cc(O)c(C=O)cc3c2c1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +MPGLRLBJCNRDKU-UHFFFAOYSA-N COc1ccc2[nH]c3ccc(C=O)cc3c2c1 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +SIXNJAZDRWJYIP-SPGHEWNSSA-N CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)O[C@H](C)CCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)NC(=N4)N65)[C@@H](C)N=C(N1)N23 chembl_34 5.0 ['Tricyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] acid-fast +PPZWAJHYVRKUKB-IOKUSETGSA-N CC[C@H]1C=CCC[C@@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CC(O)CCN)[C@]5(CCC[C@@H](C)O5)N=C(N2)N34)O1 chembl_34 4.0 ['Pentacyclic guanidine alkaloids'] ['Guanidine alkaloids'] ['Alkaloids'] acid-fast +OUYFRDAYROYPFT-UHFFFAOYSA-N COc1ccc2c(c1)c(-c1c3c4c(cc5c(c4c4ccc(OC)cc14)OCO5)CCN3)c1c3c(cc4c(c32)COC4)CCN1 chembl_34 5.0 ['Aporphine alkaloids', 'Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +ZUHSRZLUGOUPFT-WHENSOHASA-N O=C([C@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@H](c2ccc3c(c2)OCO3)C=C[C@H]1C(=O)N1CCCCC1)N1CCCCC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +YBJULDBBRCYNQP-UHFFFAOYSA-N O=Cc1cc2c3ccc(O)cc3[nH]c2c2ccoc12 chembl_34 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +CZYTVSJBVRHQJA-FIIPYWKRSA-N COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C(O)CNC(=O)C3=NO[C@@]4(C=C(Br)C(OC)=C(Br)[C@H]4O)C3)cc1Br)=CO2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +GQWWFORCNIXEKH-SQYLNONJSA-N COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NC[C@@H](O)COc1c(Br)cc(C(O)CNC(=O)C3=NO[C@@]4(C=C(Br)C(OC)=C(Br)[C@H]4O)C3)cc1Br)=CO2 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +YLOYKYXNDHOHHT-UHFFFAOYSA-N COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O chembl_34 6.0 ['Depsides'] ['Aromatic polyketides'] ['Polyketides'] fungi +UUQHKWMIDYRWHH-UHFFFAOYSA-N COC(=O)c1c(C)cc(O)c(C)c1O chembl_34 6.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +HADVFQOSVABMHT-MUANWXBISA-N CO[C@@H]1CC[C@]2(C)C3CCC4C(=CCC5C(C)(C)[C@H](O)CC[C@]45C)C[C@]3(C)CC[C@H]2C1(C)C chembl_34 6.0 ['Serratane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +UJTCKFDEWCJWSP-CEEVZKBLSA-N C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)OC(C)=O chembl_34 5.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +UJADCNYXDHHISU-QMVSFRDZSA-N C=C1CC[C@H]2C(=C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12 chembl_34 6.0 ['Guaiane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +GPNWEPCCGRBHED-OAHLLOKOSA-N Cc1cc(O)c(O)c([C@@]2(C)CCCC2(C)C)c1 chembl_34 6.0 ['Herbertane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +MCXRIDOZKCUBHM-LOYHVIPDSA-N Cc1cc([C@@]2(C)CCCC2(C)C)c(O)c(O)c1Cc1cc(O)c(O)c([C@@]2(C)CCCC2(C)C)c1 chembl_34 6.0 ['Herbertane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +MYECOVYBJKADOX-LOYHVIPDSA-N CC1(C)CCC[C@]1(C)c1cc(CCc2cc(O)c(O)c([C@@]3(C)CCCC3(C)C)c2)cc(O)c1O chembl_34 6.0 ['Herbertane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BLRFPCOIKKIKNC-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)CC2 chembl_34 6.0 6.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HERFGBJXHYXNRT-UHFFFAOYSA-N Oc1cc2ccc1Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 chembl_34 6.0 6.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] fungi +IPOMWFZPWNPRIE-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(c(O)c1O)Oc1cccc(c1)CC2 chembl_34 6.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CAERJCHUDDRZHL-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CCc1cccc(c1)O2 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UJIJNWKXNAZKOA-UHFFFAOYSA-N Oc1cc2ccc1Oc1cccc(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CC2 chembl_34 5.0 ['Diarylether type diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] fungi +UXVWIQQXRXSLBN-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1cccc(c1)O2 chembl_34 5.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KXVMKIRUCXTGDN-UHFFFAOYSA-N O=c1cc(Nc2ccc(-c3cc(-c4ccc(Cl)cc4Cl)on3)cc2)c2ccccc2o1 chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PWCZJZMPQMCDMY-UHFFFAOYSA-N Nc1ccc(-c2nnc(SCCSc3nnc(-c4c[nH]c5ccccc45)n3N)o2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BUJYQUKYOPYTEX-UHFFFAOYSA-N COc1ccc(-c2nnc(SCCSc3nnc(-c4c[nH]c5ccccc45)n3N)o2)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CGUNOWXWUXNOPE-VHIBFKCNSA-N C/C=C(C)/C=C(\C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O)[C@@H]1C/C=C\C=C\[C@@H](O)C[C@H](O)[C@@H](C)c2nc(cs2)/C=C(\CCCCCC)C(=O)O1 chembl_34 5.0 [] ['Macrolides'] ['Polyketides'] acid-fast +AWCISIDKHHUYHY-ABOYWTLWSA-N C/C=C(C)\C=C(/C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H]1OC(=O)/C(CCCCCC)=C/c2coc(n2)[C@H](C)[C@@H](O)C[C@H](O)/C=C/C=C\C[C@@H]1O chembl_34 4.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +AWCISIDKHHUYHY-VHIBFKCNSA-N C/C=C(C)/C=C(\C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H]1OC(=O)/C(CCCCCC)=C/c2coc(n2)[C@H](C)[C@@H](O)C[C@H](O)/C=C/C=C\C[C@@H]1O chembl_34 4.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] acid-fast +HGWQAUNHIJQGQD-UHFFFAOYSA-N Cc1nnc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(NC(=O)c4ccccc4)cc3)n2)o1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LZYGODLBRHJCBI-KGVSQERTSA-N O=c1c2ccc(Cl)cc2nc(/C=C/c2ccc(Cl)cc2)n1-c1ccc(O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OISSLVRVCNZTRS-LFYBBSHMSA-N O=c1c2ccc(Cl)cc2nc(/C=C/c2ccccc2[N+](=O)[O-])n1-c1ccc(O)cc1 chembl_34 4.0 4.0 4.0 fungi +UIDWGFZAOQXUTF-KGVSQERTSA-N O=c1c2ccc([N+](=O)[O-])cc2nc(/C=C/c2ccc(Cl)cc2)n1-c1ccc(O)cc1 chembl_34 4.0 4.0 4.0 fungi +XHPMLFVJZRCOGA-LHHJGKSTSA-N CCOC(=O)Oc1ccc(-n2c(/C=C/c3ccc(Cl)cc3)nc3cc(Cl)ccc3c2=O)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LQTSJOGDCORTHM-LHHJGKSTSA-N CCOC(=O)Oc1ccc(-n2c(/C=C/c3ccc(Cl)cc3)nc3cc([N+](=O)[O-])ccc3c2=O)cc1 chembl_34 4.0 4.0 4.0 fungi +JMERYYLMRBMJDN-KGVSQERTSA-N O=c1c2ccc(Cl)cc2nc(/C=C/c2ccc(Cl)cc2)n1-c1ccc(OCC2CO2)cc1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +YSGVJCFIXDGWQA-LFYBBSHMSA-N O=c1c2ccc(Cl)cc2nc(/C=C/c2ccccc2[N+](=O)[O-])n1-c1ccc(OCC2CO2)cc1 chembl_34 4.0 4.0 4.0 fungi +LBSWEKKFFPVFEP-KGVSQERTSA-N O=c1c2ccc([N+](=O)[O-])cc2nc(/C=C/c2ccc(Cl)cc2)n1-c1ccc(OCC2CO2)cc1 chembl_34 4.0 4.0 4.0 fungi +UICGGVIRYACBGK-GIDUJCDVSA-N O=c1c2ccc(Cl)cc2nc(/C=C/c2ccc(Cl)cc2)n1-c1ccc(OCC(O)CN2CCCCC2)cc1 chembl_34 4.0 4.0 4.0 [] [] [] fungi +FRDJGOYQYYMOES-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccccc2Cl)CC1c1cc2ccccc2nc1Cl chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +JTJLCYRSPOUQMD-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccc(Br)cc2)CC1c1cc2ccccc2nc1Cl chembl_34 5.0 [] [] ['Alkaloids'] fungi +OGWHGNIFOHDZKK-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1cc2ccccc2nc1Cl chembl_34 5.0 fungi +ASLMAPHQYDSADH-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1cc2ccccc2nc1Cl chembl_34 5.0 5.0 fungi +MVJJVCPQNWDILO-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccc(Cl)cc2Cl)CC1c1cc2ccccc2nc1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +JJJHIGZBGDGWFC-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccc(F)cc2)CC1c1cc2ccccc2nc1Cl chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +FUGYIFSIHIMEJD-UHFFFAOYSA-N COc1cc(C2CC(c3cc4ccccc4oc3=O)=NN2c2ccccc2)cc(OC)c1OC chembl_34 5.0 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +CJLDJOPBOPQAIS-UHFFFAOYSA-N COc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2c2ccccc2)cc1OC chembl_34 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OOUKJCDJVHDJQS-UHFFFAOYSA-N O=c1oc2ccc(I)cc2cc1-c1csc(N2N=C(c3ccccc3F)CC2c2cc3ccccc3nc2Cl)n1 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +MDVJATXXGOVWGZ-UHFFFAOYSA-N O=c1oc2ccc(F)cc2cc1-c1csc(N2N=C(c3ccccc3F)CC2c2cc3ccccc3nc2Cl)n1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +HVOJHBVGQFMVLY-UHFFFAOYSA-N O=c1oc2ccc(F)cc2cc1-c1csc(N2N=C(c3ccc(F)cc3)CC2c2cc3ccccc3nc2Cl)n1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PYVUHZAGYZBGKK-UHFFFAOYSA-N O=c1oc2ccc(F)cc2cc1-c1csc(N2N=C(c3cccc(F)c3)CC2c2cc3ccccc3nc2Cl)n1 chembl_34 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +ZUVFUNJIKJYNRW-UHFFFAOYSA-N COC(=O)C1N=NN(CC(=O)N2N=C(c3nnn(Cc4ccccc4)c3C)CC2c2ccc(OC)cc2)C1C(=O)OC chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DLCTYSDZCWZQNY-UHFFFAOYSA-N CCOC(=O)C1N=NN(CC(=O)N2N=C(c3nnn(Cc4ccccc4)c3C)CC2c2cccs2)C1C(=O)OCC chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CMHMBOFJDRPQAL-UHFFFAOYSA-N COC(=O)C1N=NN(CC(=O)N2N=C(c3nnn(Cc4ccccc4)c3C)CC2c2cccs2)C1C(=O)OC chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YPQZDFRKAJNYEW-UHFFFAOYSA-N COC(=O)C1N=NN(CC(=O)N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)C1C(=O)OC chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FGAKBXQJJHJNIB-UHFFFAOYSA-N CCOC(=O)C1N=NN(CC(=O)N2N=C(c3ccccc3)CC2c2cccs2)C1C(=O)OCC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OFBQIDACQSARDI-UHFFFAOYSA-N COC(=O)C1N=NN(CC(=O)N2N=C(c3ccccc3)CC2c2cccs2)C1C(=O)OC chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +DYBPYSYUOYMYAX-UHFFFAOYSA-N O=C(c1ccncc1)N1N=C(c2ccc(Cl)cc2)CC1c1cc2ccccc2nc1Cl chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NEYUTRWEUCVKFD-UHFFFAOYSA-N Oc1ccc(Br)cc1C1=NOC(c2cc3ccccc3n3nnnc23)C1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NFVMOZJWFGSJPA-FNORWQNLSA-N COc1cccc2cc(/C=C/C(=O)c3cc(Br)ccc3O)c3nnnn3c12 chembl_34 4.0 4.5 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +GPLVKIRYCPWMNU-UHFFFAOYSA-N Cc1cccc2cc(C3CC(c4cc(Br)ccc4O)=NN3)c3nnnn3c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RJSWHFZRVBXOKO-UHFFFAOYSA-N COc1cccc2cc(C3CC(c4cc(Br)ccc4O)=NO3)c3nnnn3c12 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CQZMYCQYPXWSCS-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cc(Cl)ccc1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] chembl_34 6.0 6.0 gram-positive +VBXSZBJWMGMTJY-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C)cc2)CC1c1cc(Cl)ccc1Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] chembl_34 6.0 gram-positive +ARVKRZXNRXIGGS-UHFFFAOYSA-N Clc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)c(Cl)c1 chembl_34 5.0 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JQDGDBPYLVHUGP-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(F)cc1)N1N=C(c2ccccc2)CC1c1ccccc1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +RHCKTFZODDBCNZ-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(F)cc1)N1N=C(c2ccccc2)CC1c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +NUMXTFWVXLIVHF-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(F)cc1F)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +GSABJLXKFBJZGE-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(F)cc1)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +SQENUJYYVKJCNE-UHFFFAOYSA-N COc1ccc(C2CC(c3ccccc3)=NN2C(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +QFIZTWVBQQODOZ-UHFFFAOYSA-N Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +MZSGBVUBSZDJHX-UHFFFAOYSA-N COc1ccc(C2CC(c3ccccc3)=NN2C(=O)NNS(=O)(=O)c2ccc(F)cc2F)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +ASKICSDSEFLWSY-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(F)cc1)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +BRLMUQLEBPGMNL-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccc(F)cc1F)N1N=C(c2ccccc2)CC1c1ccccc1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +VVEVLRHOOMQHLL-UHFFFAOYSA-N Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)NNS(=O)(=O)c2ccc(F)cc2F)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +XDCYZEPMBGKJNU-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccccc1)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +LIOBXKITQDVRPL-UHFFFAOYSA-N CSc1ccc(C2CC(c3ccccc3)=NN2C(=O)NNS(=O)(=O)c2ccccc2)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] ['Alkaloids'] acid-fast +RQLLCMDNEJWIIJ-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccccc1)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +NUEMNTADHLDJGT-UHFFFAOYSA-N O=C(NNS(=O)(=O)c1ccccc1)N1N=C(c2ccccc2)CC1c1ccccc1 chembl_34 5.0 5.0 5.0 6.0 [] [] [] acid-fast +BDIMLIUORNILTF-UHFFFAOYSA-N COc1ccc2c(c1)C1=NN(CCCN(C)C)C3=CC=C([N+](=O)[O-])C(N2)C31 chembl_34 6.0 acid-fast +UKARHGFAWXUCNG-UHFFFAOYSA-N Clc1ccc(-n2cc(C3CC(c4ccc(-c5ccccc5)cc4)=NN3)c(-c3cccs3)n2)cc1 chembl_34 6.0 6.0 5.5 [] [] [] fungi +PPWSBDQPRBRJHV-UHFFFAOYSA-N COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C2CC(c3ccc(-c4ccccc4)cc3)=NN2)cc1 chembl_34 5.0 5.0 5.0 [] [] ['Alkaloids'] fungi +SNYACZZHXZGWIQ-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(-c4cc(F)cc(F)c4)nc3C)=NN2)cc1OC chembl_34 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] acid-fast +PNNUJBYCTJVFDJ-UHFFFAOYSA-N Cc1nc(-c2cc(F)cc(F)c2)ccc1C1=NNC(c2c(F)cccc2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VZGZPAUIKDKDAT-UHFFFAOYSA-N Cc1nc(-c2ccc(Br)cc2)ccc1C1=NNC(c2c(F)cccc2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +NIDNOXCRFUCAKQ-UMRXKNAASA-N O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VKXUQCDPDWKYCO-WIYYLYMNSA-N O=C1CCc2c(cccc2OC[C@]2(O)CCN(c3c(F)cc(Cl)cc3F)C[C@H]2O)N1 chembl_34 9.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +PPDXHFIWMLVDEJ-UHFFFAOYSA-N O=c1c(NCc2ccccn2)c(-c2ccc(N3CCOCC3)cc2)c1=O chembl_34 8.0 ['Chromones'] ['Chromanes'] ['Polyketides'] acid-fast +QAAMVEKRZCRHQM-SNVBAGLBSA-N C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1ccccc1 chembl_34 7.0 acid-fast +ZOFNPSGVFXOETH-UHFFFAOYSA-N O=c1nc(N2CCN(S(=O)(=O)C3CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 7.0 acid-fast +FZFAXPLYHMXHCK-UHFFFAOYSA-N CCS(=O)(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 chembl_34 7.0 acid-fast +CRFVFPMAIZKLOJ-UHFFFAOYSA-N O=c1nc(N2CCN(S(=O)(=O)c3cccs3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 chembl_34 8.0 acid-fast +DTIVHCYCOSCMFQ-UHFFFAOYSA-N O=[N+]([O-])c1cc(C(F)(F)F)cc2c(=S)nc(N3CCC4(CC3)OCCO4)sc12 chembl_34 6.0 acid-fast +FMQLLRSHQXXMAZ-GQCTYLIASA-N O=C(/C=C/c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +XHSRUSNYNLITAG-DUXPYHPUSA-N O=C(/C=C/c1ccsc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +CAVUDNFKOXSUMM-DUXPYHPUSA-N O=C(/C=C/c1cscn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +IINZXZGRAXLCIG-VQHVLOKHSA-N O=C(/C=C/c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +HBYHFGKAWYOANS-ONEGZZNKSA-N O=C(/C=C/c1nccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 chembl_34 7.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] acid-fast +NUVMBLFEAWVUHD-UHFFFAOYSA-N CCSc1nc(NC)c2cccc(F)c2n1 chembl_34 7.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +HTIXIBXUDRMWKV-UHFFFAOYSA-N CCSc1nc(NC)c2ccccc2n1 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VTJKLTKDJYJCRJ-UHFFFAOYSA-N CCNc1nc(SCC)nc2ccccc12 chembl_34 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +UZBZASOQGIKKEA-UHFFFAOYSA-N CCSc1nc(NC)c2ccc(F)c(F)c2n1 chembl_34 8.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] acid-fast +CKZTYLNUFBOQJU-UHFFFAOYSA-N CCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1 chembl_34 8.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +GEZMYIXHWDULRF-UHFFFAOYSA-N O=c1cc(-c2ccccc2O)oc2ccc(O)c(CN3CCC3)c12 chembl_34 6.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RBOIMOUDCYEGGN-DHZHZOJOSA-N Cc1cccc2c(CN(C)C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)c(C)n(C)c12 chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VAZMNDXVXVUKFY-JXMROGBWSA-N CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 chembl_34 5.0 5.0 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SDZCXBKHEBVJTI-PKNBQFBNSA-N CC(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cn1 chembl_34 7.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PVNPCRMKZHRPEV-DHZHZOJOSA-N Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc2n1C chembl_34 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LDQBZZLUBKWRFO-CMDGGOBGSA-N Cc1cc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cnc1N chembl_34 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HKZWTBJHJWWSPV-JXMROGBWSA-N Cc1[nH]c2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 chembl_34 5.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YWRXDGYUFPGSDH-MDZDMXLPSA-N CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCCN2 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LVJNPHOHTRAEBH-MDZDMXLPSA-N CC(=O)Nc1ncc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cc1C chembl_34 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CNAIUTDNHYJHQG-QOAYDFFGSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)NC(C)(C)C)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.5 gram-positive +PLRDMGZHUCSMBS-XMGNXBEUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccc(CCO)cc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +FPSZSJZTTLXRDA-JOSNKNRKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7cccc(C#N)c7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +CWSPBZBGDZTADU-NIAHSMMVSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCO)(CC5)CC6)cc3C4=O)C[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +WNGVRQCHOCRVSS-BUXOWXSZSA-N CNC(=O)C[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 6.0 gram-positive +DCCYHQLGDZNQQT-DKWHVKARSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccccc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +KHHURVBUZIDFFX-UTQOFLRJSA-N COc1cccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)c1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +LIUCRVWYUGREIU-QETDKNBYSA-M CC(=O)C[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 5.5 gram-positive +VPZCPLMCKNVNII-HEVUKVLQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7cccc(C(N)=O)c7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +CLFOOKJKCYLHRV-BELIDOQZSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC#N)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.5 gram-positive +CIVRSJNNFJGQQK-GMXPLVFMSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)c7ccccc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +GKNFSLNGCPGPJM-YQVHCKJGSA-N CNC(=O)C[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6[C@H]5C)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 5.0 gram-positive +XTYIXZQMWDNJTO-IPCDVJJLSA-N CC(=O)c1cccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)c1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +ZGDOISGIGSQEON-VLOYLKPYSA-M COC(=O)C[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 5.0 gram-positive +FMNICPUPLAVIQG-JOSNKNRKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccccc7C#N)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +MLYSRJVGXWZGGM-KPMPDTBLSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](Cc7ccccc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +JMOQUCPSXCQKKY-NJZDCARBSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCOc7ccccc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +SIIZCRBAVAOMPR-MORJSZGZSA-N CCCNC(=O)C[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6[C@H]5C)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 5.5 gram-positive +MFEDPOXWNCZZIM-HEVUKVLQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccccc7C(N)=O)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +PPRQUWIRIYWKDV-LFYJGPHLSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)c7ccccc7)(CC5)CC6)cc3C4=O)C[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +GIIRPXKEYDXXCB-GMCPGQSYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)N(C)c7ccccc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.0 gram-positive +GVGTXFUQNGYANZ-UTQOFLRJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7cccc(CO)c7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +RKBMGEYICIZCMZ-QETDKNBYSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCCO)(CC5)CC6)cc3C4=O)C[C@H]12.[Cl-].[Cl-] chembl_34 5.5 gram-positive +HPPCVXDIASKGJJ-HSTZIIPISA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC#N)(CC5)CC6)cc3C4=O)C[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +VPGSJMYJTJSETR-ARJGFNECSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccccc7)(CC5)CC6)cc3C4=O)C[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +RAFBKBRUKZAQHL-AZUPWOPCSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCCO)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.5 gram-positive +NEUJREVHRFAXOH-WLFAXSERSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCCC(N)=O)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.0 gram-positive +FHSIOVSJTWYQBT-YOQNLCOJSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](C)(CC5)CC6)cc3C4=O)C[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +LTMDVYZURWVIGQ-NIAHSMMVSA-M CC[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 6.0 gram-positive +UWQMZUFWZORZBC-COXQGSOMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccccn7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +IVNRBPPBNCJSEI-UTQOFLRJSA-N COc1ccccc1NC(=O)C[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6[C@H]5C)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 6.0 gram-positive +CJCCONPHCCPWPF-HEVUKVLQSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccc(C(N)=O)cc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.5 gram-positive +YEAGHTUIPXICPC-QETDKNBYSA-M CCC[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6C5)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 6.0 gram-positive +QGBYZTVQDIHKJW-UTQOFLRJSA-N COc1ccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)cc1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +QBSYSEIRHSAJNQ-JOSNKNRKSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccc(C#N)cc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +NSPBBPHQGKBTGB-HDOVLGHUSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)NC7CCCC7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.5 gram-positive +MYEXHAHXYPOSLT-GMCPGQSYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)NCc7ccccc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +AUVMRZYAIKNPQW-JBURMQOSSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CCO)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.0 gram-positive +MYICEUVROPXDAH-AZUPWOPCSA-M CCC[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6[C@H]5C)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 5.0 gram-positive +RFLFPHIZNOKZKC-OXJGIKICSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)N(C)C)(CC5)CC6)cc3C4=O)C[C@H]12.[Cl-].[Cl-] chembl_34 5.0 gram-positive +IZOMMVUCGLDNJD-GOENLCGZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7nccs7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.5 gram-positive +INOLOHOOSOHXJX-UTQOFLRJSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccc(CO)cc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +YZCYURNMMDHOII-WLFAXSERSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)N(C)C)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.0 gram-positive +CAOLLCFXTIYZLU-COXQGSOMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccncc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +YQCNZDLHWYLQNR-PNMYRBQISA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7ccc(O)cc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +LHUGHCLQKVMMGH-BGXUDPLVSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](C)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 5.5 gram-positive +KZOVPFQIHXKGQV-COXQGSOMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)-c3ccc(C[N+]56CC[N+](CC(=O)Nc7cccnc7)(CC5)CC6)cc3C4=O)[C@H](C)[C@H]12.[Cl-].[Cl-] chembl_34 6.0 gram-positive +IRDDEFCQTRTFGF-MORJSZGZSA-N CC(C)NC(=O)C[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c3ccc(C5=C(C(=O)O)N6C(=O)[C@H]([C@@H](C)O)[C@H]6[C@H]5C)cc3-4)(CC1)CC2.[Cl-].[Cl-] chembl_34 5.5 gram-positive +IINIMPDBLQSLQT-IPCDVJJLSA-N CC(=O)c1ccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c4ccc(C6=C(C(=O)O)N7C(=O)[C@H]([C@@H](C)O)[C@H]7[C@H]6C)cc4-5)(CC2)CC3)cc1.[Cl-].[Cl-] chembl_34 6.0 gram-positive +UQQXUCQIBKFHAY-UHFFFAOYSA-N Nc1[nH]nc2c3cc(Br)ccc3nc-2c1-c1ccccc1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +NCQORPIRKOYONW-UHFFFAOYSA-N CC(C)c1ccc(-c2c(N)nnc3c4cc(Br)ccc4n(C)c23)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +UHLCKMZBVHYPJK-UHFFFAOYSA-N CCn1c2ccccc2c2nnc(N)c(-c3ccc(C(C)C)cc3)c21 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +OMNSETAJGWYYSG-UHFFFAOYSA-N CC(C)c1ccc(-c2c3nc4ccccc4c-3n[nH]c2N)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +JJVILOPFCMBURG-UHFFFAOYSA-N Cc1ccc(-c2c3nc4ccccc4c-3n[nH]c2N)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +TWYCHZGRBGUGNE-UHFFFAOYSA-N COc1ccc(-c2c3nc4ccccc4c-3n[nH]c2N)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LNCAILDJIYKRKU-UHFFFAOYSA-N CC(C)c1ccc(-c2c3nc4ccc(Br)cc4c-3n[nH]c2N)cc1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QESKTGPWJKWNMI-UHFFFAOYSA-N CC(C)c1ccc(-c2c(N)nnc3c4ccccc4n(C)c23)cc1 chembl_34 6.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +IGGWKHQYMAJOHK-XUAUSBRGSA-N C=C[C@@]1(C)CC[C@@H]2[C@](C)(CCC3C(C)(C)CCC[C@]32C)O1 chembl_34, spark 1.0 3.0 ['Labdane diterpenoids', 'Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +YBGIHSCQXINHTM-KHIBUBOWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4cc(C[n+]5ccc(N)cc5)ccc4c3)C[C@H]12 chembl_34 5.0 gram-positive +VGOUGHSGVITRIH-JEWAVWJGSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4cc(C[n+]5ccccc5N)ccc4c3)C[C@H]12 chembl_34 5.5 gram-positive +SCIANMCSTIYAJX-XTZPKPCCSA-N C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cccc(-c4ccc(C[n+]5ccccc5N)cc4)c3)C[C@H]12 chembl_34 6.0 gram-positive +GBBSSHSHWPVDPF-KHIBUBOWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4cccc(C[n+]5ccc(N)cc5)c4c3)C[C@H]12 chembl_34 5.0 gram-positive +ZEGFGAMDWSYZLQ-BAXPTACRSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C4=NCCN4)c4oc5ccccc5c4c3)C[C@H]12 chembl_34 6.0 [] [] [] gram-positive +NRQIUWGXTMAXAB-ZQBYOIRZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C4=NCCCN4)c4oc5ccccc5c4c3)C[C@H]12 chembl_34 6.0 [] [] [] gram-positive +YLVNMCCCLPZFNF-QOJFYFMMSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C#N)c4oc5ccccc5c4c3)C[C@H]12 chembl_34 6.0 gram-positive +NMOCHANNDCVFOS-QOJFYFMMSA-N CNC(=N)c1cc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc2c1oc1ccccc12 chembl_34 6.0 [] [] [] gram-positive +KTBQRELBFXJNFV-WHIIXXIBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cc(C4=[N+](C)CCN4C)c4oc5ccccc5c4c3)C[C@H]12 chembl_34 5.0 gram-positive +BPYZIPMNBWTDMA-SWXJFYGISA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C(=N)N)c4oc5ccccc5c4c3)C[C@H]12 chembl_34 6.0 [] [] ['Polyketides'] gram-positive +NRKYQLCFIPIOPK-SWXJFYGISA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C(N)=O)c4oc5ccccc5c4c3)C[C@H]12 chembl_34 6.0 [] [] ['Polyketides'] gram-positive +MYBAVLHCLJHNJB-BAXPTACRSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C(=N)N(C)C)c4oc5ccccc5c4c3)C[C@H]12 chembl_34 5.5 [] [] [] gram-positive +IOEBXKUZRBNXIC-ZQBYOIRZSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C4=NCCN4C)c4oc5ccccc5c4c3)C[C@H]12 chembl_34 6.0 [] [] [] gram-positive +BKHKEFRQIWQKCA-QEIWDELWSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4oc5ccccc5c4c3)C[C@H]12 chembl_34 5.5 [] [] [] gram-positive +UGOIXCSUGWDVSN-WHIIXXIBSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cc(-c4n(C)cc[n+]4C)c4oc5ccccc5c4c3)C[C@H]12 chembl_34 5.0 gram-positive +NLHUDQAMKLHHSW-UHFFFAOYSA-N O=C(Cc1nc2ccccc2s1)C(F)(F)F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +HJYPHXMVQPUHIO-UHFFFAOYSA-N O=C(Cc1nc2ccccc2[nH]1)C(F)(F)F chembl_34 4.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LCMDCXWSHDFQKP-UHFFFAOYSA-N O=C(c1c[nH]c2ccccc12)C(F)(F)F chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KEWLPDGOLVBIAG-UHFFFAOYSA-N CC(=O)Cc1nc2ccccc2o1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CZYKJGCKVBXLGF-UHFFFAOYSA-N O=C(c1cccs1)C(F)(F)F chembl_34 4.0 [] [] [] gram-negative +OWVYBMYMYZKXOR-UHFFFAOYSA-N O=C(Cc1nc2ccccc2o1)C(F)(F)F chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +WYKUIACBNBPXCN-MMIUWVIJSA-M CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 6.0 gram-negative +PDHUZKSXXGKEKA-VRHQHJQMSA-N CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O chembl_34 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HPVUACJJHJEDFG-FBIMPYQVSA-M CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O.C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 7.0 gram-negative +TUBPTQPRWBVMEY-VEGYFROUSA-L CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O.C[C@]1(Cn2cc(C(=O)[O-])nn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+] chembl_34 7.0 gram-negative +XDZIEJFVFXXJNP-VEGYFROUSA-L CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O.C[C@]1(Cn2nncc2C(=O)[O-])[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+] chembl_34 7.0 gram-negative +OJSWBTKSUJKABT-UKZPVLDRSA-M CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC3S2(=O)=O)nn1.[Na+] chembl_34 6.0 gram-negative +VAQPHMRYMYDCRO-BCMZBYJVSA-N CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1 chembl_34 5.0 ['Cephalosporins', 'Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HCTSWQDVZXXWDX-HZJLARQTSA-L CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.C[C@]1(Cn2nncc2C(=O)[O-])[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+] chembl_34 5.0 gram-negative +WREFCUDKCTWOPN-GIKYSIBBSA-M CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O.CCOC(=O)c1cnnn1C[C@@]1(C)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 7.0 gram-negative +GIDQTVAOTOOWST-UKZPVLDRSA-M CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.CCOC(=O)c1cnnn1C[C@@]1(C)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +ISGLHOKIJXNQCX-XBTWMOKTSA-N CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O.CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O chembl_34 7.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OUFIGYPOJSJULE-SNQDYCEBSA-L CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1.C[C@]1(Cn2cc(C(=O)[O-])nn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+] chembl_34 5.0 gram-negative +OZTPITZLKGQOSB-SNQDYCEBSA-L CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1.C[C@]1(Cn2nncc2C(=O)[O-])[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+] chembl_34 6.0 gram-negative +GZQCPMNQEDNTII-HZJLARQTSA-L CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O.C[C@]1(Cn2cc(C(=O)[O-])nn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[K+].[K+] chembl_34 6.0 gram-negative +HWPAMHCWZWUJCR-IAHRJNDKSA-M CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1.CCOC(=O)c1cnnn1C[C@@]1(C)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +YMUZGOHVSPAIHK-GIKYSIBBSA-M CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O.CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC3S2(=O)=O)nn1.[Na+] chembl_34 7.0 gram-negative +JQXWZHIGGUTTEE-IAHRJNDKSA-M CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1.CCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)[O-])C3C(=O)CC3S2(=O)=O)nn1.[Na+] chembl_34 5.0 gram-negative +MWEZNRIBSBJZMM-DVAMWUIUSA-M CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccccc3)[C@H]2SC1.C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+] chembl_34 5.0 gram-negative +ZPNJXUFOCJOFQV-ZCCRWCMHSA-N C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4[nH]c5c[n+](C)ccc5c4c3)C[C@H]12.[Na+] chembl_34 5.5 gram-positive +WPJJACGKWKNFKH-CXWAGAITSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3c[n+](C)ccc3n4C)C[C@H]12 chembl_34 5.0 gram-positive +GMNYTJNINOONFQ-QPDLTBSISA-M C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3c(ccc[n+]3C)n4C)C[C@H]12.[Na+] chembl_34 5.0 gram-positive +IGFZQGYJCYPWAS-ZCCRWCMHSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3cnccc3n4C)C[C@H]12.[Na+] chembl_34 5.0 gram-positive +HHYBIRYVEALKNK-ROSFMNGGSA-M C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3cc[n+](C)cc3n4C)C[C@H]12.[Na+] chembl_34 5.5 gram-positive +BQSXBHSKZVZSDP-QPDLTBSISA-M C[C@@H]([O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3ccc[n+](C)c3n4C)C[C@H]12.[Na+] chembl_34 5.5 gram-positive +VWYGKVRKQJYKHP-ZXMNCMGRSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])C(c3ccc4c(c3)c3ccncc3n4C)C[C@H]12.[Na+] chembl_34 5.5 gram-positive +LDJSULUOOCCXEH-ACEVNIJUSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cccc4c3c3cccnc3n4C)C[C@H]12.[Na+] chembl_34 5.0 gram-positive +MJWHSHAKWPWRPV-RJSIHQFWSA-M C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc4c(c3)c3cccnc3n4C)C[C@H]12.[Na+] chembl_34 5.0 gram-positive +ZYDLLSCLUINMDN-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2c[nH]cc2-c2ccc(Cl)cc2)n2ccnc2)cc1 chembl_34 4.0 fungi +CMMKCUQOYJBNPV-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(-n3cccc3)cc2)n2ccnc2)cc1 chembl_34 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +OGNAJABMDPRKPP-UHFFFAOYSA-N O=[N+]([O-])c1ccc(C(c2c[nH]cc2-c2ccc(Cl)c(Cl)c2)n2ccnc2)cc1 chembl_34 4.0 fungi +PIOGSIGDIAIBBK-UHFFFAOYSA-N Clc1ccc(-c2c[nH]cc2C(c2ccc(-n3cccc3)cc2)n2ccnc2)cc1Cl chembl_34 4.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] fungi +SBSVFOXPBRJHRO-CRAIPNDOSA-N O=C(O)Cc1csc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)n1 chembl_34 9.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YYRFQFWDEINNOZ-JOCIVYRRSA-N CCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)C(C)(C)C1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +FYOILWTWRFXLMI-PAKAUDIXSA-N CCC1C(=O)N(CC)C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +CZLFUJJQMZZHMG-CYEXUTLASA-N CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YYRFQFWDEINNOZ-WLFXDIPCSA-N CCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)C(C)(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +GOPVWDWVOPOQNJ-WOGQQFDQSA-N CCCn1c(=O)n(CC)c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +CZLFUJJQMZZHMG-ZJJOJAIXSA-N CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O chembl_34 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HVMVNVPTQRUQAL-JJQXXVEZSA-N CCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5OC[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)C(C)(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +VSNOHMOCCHIKEH-GOJCVTOHSA-N CCCn1c(=O)n(CC)c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@@H]5OC[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +AEKNYBWUEYNWMJ-OQBISYOISA-N CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@@H]5OC[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +HVMVNVPTQRUQAL-NBWQQBAWSA-N CCN1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)C(C)(C)C1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +VSNOHMOCCHIKEH-DYKQPOOOSA-N CCCn1c(=O)n(CC)c(=O)n(-c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +AEKNYBWUEYNWMJ-QWOOXDRHSA-N CC(C)N1CCN(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C1=O chembl_34 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JDEQXNGAIBWSRJ-UHFFFAOYSA-N CC1=CCC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 chembl_34 6.0 [] [] ['Terpenoids'] gram-positive +CBKDMURWCULGOS-UHFFFAOYSA-N CC1=C2OC=Cc3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides', 'Terpenoids'] gram-positive +SHTYMZFGTRRKAH-UHFFFAOYSA-N CCC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +PBPBTIYMNYNCHL-UHFFFAOYSA-N CC1=C2OC=C(C(C)C)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +DLTDZCWQZIHSNO-UHFFFAOYSA-N CCCCC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 chembl_34 5.0 [] [] [] gram-positive +PLTVXPUKFFFNRQ-UHFFFAOYSA-N CC1=C2OC=C(C(F)(F)F)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +GZLTYEOPWBAZNB-UHFFFAOYSA-N CC1=C2OC=C(C#N)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 gram-positive +LVDJCCWQOQWPKZ-UHFFFAOYSA-N CC1=C2OCCc3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides', 'Terpenoids'] gram-positive +RHIBNDADPVEGEV-UHFFFAOYSA-N CCC1COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 chembl_34 4.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +JKAHTVYDILZRDW-UHFFFAOYSA-N CCOC(=O)CC1COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides', 'Terpenoids'] gram-positive +HUXMQAHWPMWHPJ-UHFFFAOYSA-N CC1=C2OCC(C)(O)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +HMWUCVVSCKWJSZ-UHFFFAOYSA-N CCC1(O)COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides', 'Terpenoids'] gram-positive +CTQDDRGNZHJCGR-UHFFFAOYSA-N CC1=C2OCC(Cl)(C(F)(F)F)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +FGQXMMOEBXJKOI-UHFFFAOYSA-N CN(C)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1 chembl_34 7.0 acid-fast +JLCLIYUCWWGCAB-UHFFFAOYSA-N O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +XVSUKAKPYAUKOR-UHFFFAOYSA-N O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +NCISQABSNSKCAV-UHFFFAOYSA-N O=C(Nc1ccc(N2CCN(c3ccccn3)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +JLJGABMGRBPQFR-UHFFFAOYSA-N O=C(Nc1cccc(N2CCOCC2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +ONKCGCVIYSWESU-UHFFFAOYSA-N O=C(Nc1cccc(N2CCC(Cc3ccccc3)CC2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 5.0 acid-fast +IPPIEKDMVGHMNA-UHFFFAOYSA-N O=C(Nc1cccc(N2CCN(c3ccccn3)CC2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +YARNDZABFLONAY-UHFFFAOYSA-N O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 4.0 acid-fast +AUPGNAXWLAZHAA-UHFFFAOYSA-N CN1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 chembl_34 7.0 acid-fast +SJJVBZKKBFTVSO-UHFFFAOYSA-N O=C(NCc1ccc(N2CCC(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +BOEIGXNRFGRTHW-UHFFFAOYSA-N O=C(NCc1cccc(N2CCC(Cc3ccccc3)CC2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 4.0 acid-fast +UNYCPMWPQCQVDC-UHFFFAOYSA-N O=C(NCc1ccc(N2CCSCC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 5.0 acid-fast +VCJUZLIWZIGBMY-UHFFFAOYSA-N O=C(NCc1ccc(N2CC[S+]([O-])CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +QGFXCYPVCVWHPJ-MOSHPQCFSA-N CN1CCN(/N=C\c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 chembl_34 6.0 acid-fast +UTZYJUYUMWXBJX-UHFFFAOYSA-N CN1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2F)CC1 chembl_34 6.0 acid-fast +JIJHNZPEEXKZLP-UHFFFAOYSA-N O=C(NCc1ccc(N2CCSCC2)c(F)c1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +RXWHPNZQMFRATB-UHFFFAOYSA-N O=C(NCc1ccc(N2CCOCC2)c(F)c1)c1ccc([N+](=O)[O-])o1 chembl_34 6.0 acid-fast +LBIPOSZDSWPRRL-UHFFFAOYSA-N O=C(NCc1ccc(N2CCC(Cc3ccccc3)CC2)c(F)c1)c1ccc([N+](=O)[O-])o1 chembl_34 7.0 acid-fast +FDJBRCPPOOYUFV-UHFFFAOYSA-N CN(C)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1.Cl chembl_34 4.0 acid-fast +BHWIGSBJIJQOJC-UHFFFAOYSA-N Cl.O=C(NCc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 5.0 acid-fast +HZEQXHNLDDGRKZ-UHFFFAOYSA-N Cl.O=C(NCc1cccc(N2CCN(Cc3ccccc3)CC2)c1)c1ccc([N+](=O)[O-])o1 chembl_34 4.5 acid-fast +YQAGQIBAAWIGJG-UHFFFAOYSA-N Cl.O=C(NCc1ccc(N2CCN(CC3CC3)CC2)cc1)c1ccc([N+](=O)[O-])o1 chembl_34 4.0 acid-fast +CEERGULVMHEYAZ-UHFFFAOYSA-N CN1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2F)CC1.Cl chembl_34 3.0 acid-fast +JSLVZHKIGWFGOB-UHFFFAOYSA-N COC(=O)C1=C2OC=C(C)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +SNBKCGWQVXGJAZ-UHFFFAOYSA-N CC(=O)C1=C2OC=C(C)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +JPMGMOQQBONRPP-UHFFFAOYSA-N CC1=COC2=C(CBr)C(=O)C(=O)c3c(C)ccc1c32 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +KOJXDNCXCYREAO-UHFFFAOYSA-N CCCC1=C2OC=C(C)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +NMDKSQBOXFDZOW-UHFFFAOYSA-N CCC1=C2OC=C(C)c3ccc(C)c(c32)C(=O)C1=O chembl_34 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +CLMKVZCWQVHJPW-UHFFFAOYSA-N CC1=COC2=C(Br)C(=O)C(=O)c3c(C)ccc1c32 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +HIBBQYYTZHKIQH-UHFFFAOYSA-N CC1=COC2=CC(=O)C(=O)c3c(C)ccc1c32 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides', 'Terpenoids'] gram-positive +REFHAZQNBXROMT-UHFFFAOYSA-N COC(=O)c1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +XWVGXVHNDFZCOU-UHFFFAOYSA-N COc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +ISXPTAOQUJYNOY-UHFFFAOYSA-N CCCCCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C chembl_34 5.0 [] [] [] gram-positive +CCQUKMRIWXGUEN-UHFFFAOYSA-N CC1=COC2=C(C)C(=O)C(=O)c3c(CCC(C)C)ccc1c32 chembl_34 5.0 [] [] ['Terpenoids'] gram-positive +XYDGMVCIKPFYPM-UHFFFAOYSA-N CCCCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C chembl_34 5.0 [] [] [] gram-positive +AXFSRIDSMGNXNQ-UHFFFAOYSA-N CC1=COC2=C(C)C(=O)C(=O)c3c(C(C)C)ccc1c32 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides', 'Terpenoids'] gram-positive +XIEPCWQCXBGMJZ-UHFFFAOYSA-N CCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C chembl_34 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +JVPHXGSOTRIMOX-UHFFFAOYSA-N CCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +YREHARQHCMLSJF-UHFFFAOYSA-N CC1=COC2=C(C)C(=O)C(=O)c3cccc1c32 chembl_34 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +FGSAHLCZDCGYBR-KRWDZBQOSA-N CN1C[C@@H](CN(Cc2ccccc2)Cc2ccccc2Br)OC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +QBXZNTNSNQDAJB-SFHVURJKSA-N CN1C[C@@H](CN(Cc2ccccc2)Cc2ccc(Br)cc2)OC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KCIWLZVKACTOBN-INIZCTEOSA-N CN1C[C@@H](CN(Cc2ccccc2)Cc2ccc(F)c(F)c2)OC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CGHUVKBXKDTJDX-KRWDZBQOSA-N CN1C[C@@H](CN(Cc2ccccc2)Cc2ccc(F)cc2F)OC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +HMOAPGPMCQHUPJ-QHCPKHFHSA-N CN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc3ccccc3c2)OC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +FSXDZVGPDKRFRW-SFHVURJKSA-N CN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc(F)cc2F)OC1=O chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FAAKNKIWDWKFCM-IBGZPJMESA-N CN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc(F)cc2)OC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XSXWZRWXEGHSEB-FQEVSTJZSA-N CN1CC[C@@H](CN(Cc2ccccc2)Cc2ccccc2C#N)OC1=O chembl_34 4.0 gram-positive +XNOPGRDSWKGRCM-FQEVSTJZSA-N CN1CC[C@@H](CN(Cc2ccccc2)Cc2cccc(C#N)c2)OC1=O chembl_34 4.0 gram-positive +ATQNIXIMBNWAJE-FQEVSTJZSA-N CN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc(C#N)cc2)OC1=O chembl_34 4.0 gram-positive +JHANXFIFZDUNMF-SFHVURJKSA-N CN1CC[C@@H](CN(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])OC1=O chembl_34 4.0 gram-positive +VIXOEUPBXVEGBR-IBGZPJMESA-N CN1CC[C@@H](CN(Cc2ccccc2)Cc2cccc([N+](=O)[O-])c2)OC1=O chembl_34 4.0 gram-positive +NZQPHBJNLJTDAY-IBGZPJMESA-N CN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc([N+](=O)[O-])cc2)OC1=O chembl_34 4.0 gram-positive +UAVDSLJDSJVZAW-NRFANRHFSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccccc2C)OC1=O chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +VHUKWCFPMWOTFS-NRFANRHFSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2cccc(OC)c2)OC1=O chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +JESIDXBOAPGHHT-QHCPKHFHSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2cccc3ccccc23)OC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +NFRKNLLICIWZPQ-DEOSSOPVSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc3ccccc3c2)OC1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +KSBABDIRGLDPJO-SFHVURJKSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)OC1=O chembl_34 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +QUMQBOPOMOCCQI-FQEVSTJZSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2cc(F)cc(F)c2)OC1=O chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NWHCHGBNOASNDP-KRWDZBQOSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2c(F)cccc2F)OC1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WAMYBAKXTUJDOY-IBGZPJMESA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc(F)cc2F)OC1=O chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SIOHICRSFQXKDX-FQEVSTJZSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc(F)cc2)OC1=O chembl_34 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +QRVHONDAXNLQIR-NRFANRHFSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccccc2C#N)OC1=O chembl_34 4.0 gram-positive +HZEMFTSPUVMKMS-NRFANRHFSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2cccc(C#N)c2)OC1=O chembl_34 4.0 gram-positive +VHLJHCVCAALWDY-NRFANRHFSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc(C#N)cc2)OC1=O chembl_34 4.5 gram-positive +SEWQYLDHJDMMLI-IBGZPJMESA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccccc2[N+](=O)[O-])OC1=O chembl_34 4.0 gram-positive +OCZAEHYLNZUFCF-FQEVSTJZSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2cccc([N+](=O)[O-])c2)OC1=O chembl_34 4.0 gram-positive +UPPOSAPVQMWSQE-FQEVSTJZSA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2ccc([N+](=O)[O-])cc2)OC1=O chembl_34 4.0 gram-positive +FWYPVVLNSKLVCY-IBGZPJMESA-N CCN1CC[C@@H](CN(Cc2ccccc2)Cc2cccnc2)OC1=O chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CLUUVKBUWMZNJD-QOSJXDEASA-N CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +TUYATMIGLCAYDA-WAQFEYKTSA-N COc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)cc(OC)c1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +LXKPHFXRDWTHNO-AAAVNFPLSA-N COc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)cc(OC)c1OC chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +GUGIQGHCKUBQDJ-OZEXJYDBSA-N CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1ccc(O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +ZHKIGHQOXZFSLR-AKMOVZSJSA-N C[C@@H](O)[C@H]1C(=O)N/C1=C\C(=O)O chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +OEBNAJPLMMUBAG-IJVAAYCNSA-N C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C\C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +SYJIHQBYKGUCSC-IJVAAYCNSA-N C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C\C(=O)OCc1cc(O)cc(O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +PJDGHJARYJDXOZ-WBTJFOAWSA-N C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C\C(=O)Oc1cc(O)cc(O)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +POTYQECASXFBOI-HYLWAGPFSA-N O=C(O)/C=C1\NC(=O)[C@@H]1Cl chembl_34 4.0 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +YJQYMODUYDAASY-NOFBZAKBSA-N C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C\C(=O)O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +RKERZXJJWQWBQZ-DHHDDZJSSA-N O=C(/C=C1\NC(=O)[C@@H]1Cl)OCc1ccccc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +QYZHIOQVBFTGCN-ZYGNUWDRSA-N CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PVKOCMILCBEPJW-KGJQDRRLSA-N CCOC(=O)/C=C1\NC(=O)[C@@H]1Cl chembl_34 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +COCMXHGKPIHRBM-AWWQTPIYSA-N C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C/C(=O)OCc1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +COCMXHGKPIHRBM-DEKNZBOESA-N C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +CLUUVKBUWMZNJD-RLMBRUFRSA-N CCOC(=O)/C=C1/NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +IJIWEYHDHQLQRY-XHYRXRPHSA-N CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1cc(O)c(O)c(O)c1 chembl_34 4.0 4.0 [] [] [] gram-positive +BOMHVOYLXZWITG-XHYRXRPHSA-N COc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)O)cc(OC)c1O chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +XYCZYJPUHOZGCG-PXEHPAMWSA-N COc1cc(C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)O)cc(OC)c1OC chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DMJNNHOOLUXYBV-JSEGGCCYSA-N C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 chembl_34 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WJMUWEBGODGZSG-OXHAUKAOSA-N CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1cc(OCc2ccccc2)c(O)c(OCc2ccccc2)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +FWHFLTQOXRXMSG-NQBHXWOUSA-N CCOC(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YDVCEIGTXDMBFG-UHFFFAOYSA-N O=C(CCCCCSc1nc(Cc2ccccc2)cc(=O)[nH]1)NO chembl_34 6.0 [] [] ['Alkaloids'] fungi +RZORLCCEOIZMPJ-UHFFFAOYSA-N O=C(CCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +UBKSBANVHOVYGV-UHFFFAOYSA-N O=C(CCCCSc1nc(-c2cccc(Cl)c2)cc(=O)[nH]1)NO chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +LHYXCEVXWUZPDV-UHFFFAOYSA-N O=C(CCCCSc1nc(-c2ccc(Cl)cc2)cc(=O)[nH]1)NO chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WAEXFXRVDQXREF-UHFFFAOYSA-N O=C(CCCCCCC(=O)Nc1ccccc1)NO chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZBZQCWHUURJFLR-DQEYMECFSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +PXQUMMXGPFUACB-DQEYMECFSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O chembl_34 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +KTXDGJCYWZDXAH-NKCKIOMYSA-N C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.Cl chembl_34 5.0 ['Steroidal alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +PPOUPEYLLWDDDJ-XSMIGEPASA-N CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.Cl.Cl.Cl.Cl chembl_34 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +RLEFIVHLIUBLIR-IUQRHDIDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)c1ccccc1 chembl_34 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZPRXRLRMPLYUFC-VOTSOKGWSA-N O=C(/C=C/c1ccccc1)c1cc(Cl)sc1Cl chembl_34 4.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JNOICKIFERSSGM-KBXRYBNXSA-N O=C(/C=C/C=C/c1ccccc1)c1ccc(N2CCNCC2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +WWTOJICDRWHLRR-RUDMXATFSA-N O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(N2CCNCC2)cc1 chembl_34 5.0 4.0 5.0 fungi +RMIBGJNKGHPJGK-XCVCLJGOSA-N O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCNCC2)cc1 chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +FIPZPJGIWGVVTQ-RUDMXATFSA-N COc1cc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)cc(OC)c1OC chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OPLDGAKRISFLGW-NYYWCZLTSA-N COc1ccc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)cc1 chembl_34 5.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YHFZINMXPFHTKI-IZZDOVSWSA-N Cc1ccc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)cc1 chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +CXKWXPBDFBEPEA-BJMVGYQFSA-N Cc1cccc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)c1 chembl_34 6.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RHOMNGQJUHXEJC-IZZDOVSWSA-N O=C(/C=C/c1ccccc1)c1ccc(N2CCNCC2)cc1 chembl_34 4.0 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LVISOYBORXXSIX-KBXRYBNXSA-N O=C(/C=C/C=C/c1ccccc1)c1cc(Cl)sc1Cl chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XBIPJWAKBZXEHD-SNAWJCMRSA-N O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc(Cl)sc1Cl chembl_34 5.0 5.0 5.0 fungi +PMSGTGDHIIEWER-ZZXKWVIFSA-N O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)sc1Cl chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +NWUJMDSLLAZXFD-SNAWJCMRSA-N COc1cc(/C=C/C(=O)c2cc(Cl)sc2Cl)cc(OC)c1OC chembl_34 4.0 4.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SCFSBYGXFVIDMF-QPJJXVBHSA-N COc1ccc(/C=C/C(=O)c2cc(Cl)sc2Cl)cc1 chembl_34 4.0 4.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PASIVUTXTLSNDW-VOTSOKGWSA-N Cc1ccc(/C=C/C(=O)c2cc(Cl)sc2Cl)cc1 chembl_34 4.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BOGYWZPNXUWAQQ-AATRIKPKSA-N Cc1cccc(/C=C/C(=O)c2cc(Cl)sc2Cl)c1 chembl_34 4.0 5.0 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FIFLVFXOJCAQLR-MJBXVCDLSA-N Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +ZUFJRHNXKCTTSE-MJBXVCDLSA-N Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +PYRXSMPOBUYLID-UHFFFAOYSA-N NS(=O)(=O)c1ccc(C(=O)NCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +DHCAWXCSJOHLMR-UHFFFAOYSA-N NS(=O)(=O)c1ccc(C(=O)OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QEISWKGNUYAGCI-ZWYVCLANSA-N Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc(Cl)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +DCEFBAVTYSAPRO-UHFFFAOYSA-N Cc1cn(Cc2ccc(CCCCO)cc2)c(=O)[nH]c1=O chembl_34 3.0 [] [] ['Alkaloids'] acid-fast +WEOKNBIJEQVWJR-UHFFFAOYSA-N COC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RBXQDHAKLXBWDH-UHFFFAOYSA-N COC(=O)CCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +FBXMRWZPZORAGU-UHFFFAOYSA-N NC(=O)CCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LKHRJTDHHBSRDF-UHFFFAOYSA-N O=C(O)CCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +RQLOSGIEXNOVDH-UHFFFAOYSA-N O=C(O)CCCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MOZTUKMQMWQZTL-UHFFFAOYSA-N Cc1cn(Cc2ccc(CCCCCC(N)=O)cc2)c(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JAEFDWNQYNAJNM-UHFFFAOYSA-N Cc1cn(Cc2ccc(CCCCCC(=O)O)cc2)c(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +QIBPSZUENHCTBW-UHFFFAOYSA-N Cc1cn(Cc2ccc(C#CCCCC(=O)O)cc2)c(=O)[nH]c1=O chembl_34 4.0 acid-fast +YIJRHPWRFSQUMC-UHFFFAOYSA-N O=C(O)CCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ZABZTMRNFIJNRK-UHFFFAOYSA-N NC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CEPQTIJLXHPZLS-UHFFFAOYSA-N NC(=O)CCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +WLPOMWIBRCWCKZ-UHFFFAOYSA-N NC(=O)CCCc1ccc(Cn2ccc(=O)[nH]c2=O)cc1 chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +GUIUESFNWCGBNO-UHFFFAOYSA-N O=C(O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +ZFEWLYYEONBBQQ-UHFFFAOYSA-N O=C(O)CCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +VVWRHEDGSKWKGM-UHFFFAOYSA-N O=C(O)CCCc1ccc(Cn2ccc(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +MNMBOFSGYFKNCX-UHFFFAOYSA-N O=C(O)CCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +LQAAOAOFFCWKBU-UHFFFAOYSA-N Cc1cn(Cc2ccc(CCCCC(=O)O)cc2)c(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +JMBFUANNRVERQP-NVXWUHKLSA-N O=C1c2ccccc2C(=O)C12Nc1ccc(Br)cc1[C@H]1OCCC[C@H]12 chembl_34 4.5 6.0 [] [] [] gram-negative +XDYWGVGVBQOVME-UHFFFAOYSA-N Cn1c(=O)c2cc3n(c2n(C)c1=O)CC1C3Nc2ccc(Cl)cc2C1(C)C chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UTNUWOHMKDKADH-OOFVQCGSSA-N c1ccc(C2c3ccccc3N[C@H]3c4cccn4C[C@@H]23)cc1 chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +MOQMNDZWRKRITR-ADFYKPTQSA-N COc1ccc2c(c1)C(c1ccccc1)[C@@H]1Cn3cccc3[C@@H]1N2 chembl_34 6.5 7.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GFEVPHLAUHOPOT-UHFFFAOYSA-N c1ccc(C2c3cc(Cc4ccc5c(c4)C(c4ccccc4)C4Cn6cccc6C4N5)ccc3NC3c4cccn4CC32)cc1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +IMNADGBFDKRXGY-HDZLQULISA-M CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCC2.O=C([O-])C(F)(F)F chembl_34 7.0 7.0 fungi +LTNZEXKYNRNOGT-UHFFFAOYSA-N Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-] chembl_34 6.0 gram-positive +BRKFQVAOMSWFDU-UHFFFAOYSA-M [Br-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 chembl_34 5.0 gram-positive +BAZVSMNPJJMILC-UHFFFAOYSA-N CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 chembl_34 5.0 [] [] [] fungi +PXMNMQRDXWABCY-UHFFFAOYSA-N CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 chembl_34 5.0 [] [] [] fungi +IJJVMEJXYNJXOJ-UHFFFAOYSA-N O=c1c2cc(F)ccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +XIZZHFSPMWESTN-MDZDMXLPSA-N CCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WKCUTOHVUOVBOV-VAWYXSNFSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCC2)c1OC chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +SMPLMPJVQOYTOJ-ZHACJKMWSA-N COC(=O)C(C)(C)C1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PUHFIPXGDRIBGU-MDZDMXLPSA-N COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2CCCO)c1OC chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VMZJLCOUDXEVIH-VAWYXSNFSA-N CCCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +ZPUHKLCKRWFWAV-UHFFFAOYSA-N BrCc1ccc(Cn2c3ccccc3c3ccccc32)cc1 chembl_34, spark 4.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IXCQFUSWIBGIQG-UHFFFAOYSA-N BrCCCCn1c2ccccc2c2ccccc21 chembl_34, spark 4.0 3.5 3.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HFNNZEMVTJAKRC-UHFFFAOYSA-N BrCCCCCCn1c2ccccc2c2ccccc21 chembl_34, spark 4.0 3.0 3.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DGMWPHWYONSBKZ-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1n2Cc1ccc(Cn2ccnc2)cc1 chembl_34, spark 5.0 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZYAPNNYQULYQGL-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1n2CCCCn1ccnc1 chembl_34, spark 5.0 5.5 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CIHOUKJVHVUMQY-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1n2CCCCCCn1ccnc1 chembl_34, spark 5.0 5.5 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XKOOFVJFLDNOFO-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1n2Cc1ccc(Cn2cncn2)cc1 chembl_34, spark 4.0 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GWJIJMMNGANCHL-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1n2CCCCn1cncn1 chembl_34, spark 4.0 4.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GUSGDTLIPKDUCD-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1n2CCCCCCn1cncn1 chembl_34, spark 4.0 4.75 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +ZJXKSUXHCKJGPT-UHFFFAOYSA-M Clc1ccc(C[n+]2cnn(Cc3ccc(Cn4c5ccccc5c5ccccc54)cc3)c2)c(Cl)c1.[Cl-] chembl_34 6.0 5.0 4.0 gram-positive +PMXVGOWDDWYYCG-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1n2Cc1ccc(Cn2c3ccccc3c3ccccc32)cc1 chembl_34, spark 4.0 3.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HQJSEXZUUBJDPH-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1n2CCCCCCn1c2ccccc2c2ccccc21 chembl_34, spark 4.0 3.0 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DICUOJORXVOKGE-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1n2CCCCn1c2ccccc2c2ccccc21 chembl_34, spark 3.5 ['Carbazole alkaloids', 'Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VSYTWOCFTNWUQF-XLPZGREQSA-N Cc1cn([C@H]2C[C@H](Br)[C@@H](CO)O2)c(=O)[nH]c1=O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +KQVJDKGDGLWBQT-XLPZGREQSA-N Cc1cn([C@H]2C[C@H](Cl)[C@@H](CO)O2)c(=O)[nH]c1=O chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +TZAOSPUOPDCJLV-UBKIQSJTSA-N O=c1[nH]c(=O)n([C@H]2C[C@H](Br)[C@@H](CO)O2)cc1F chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +TZAOSPUOPDCJLV-QPPQHZFASA-N O=c1[nH]c(=O)n([C@H]2C[C@@H](Br)[C@@H](CO)O2)cc1F chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +YKKVPSFAYOWKCX-QPPQHZFASA-N O=c1[nH]c(=O)n([C@H]2C[C@@H](Cl)[C@@H](CO)O2)cc1F chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +XRNRVKGRRXTBMZ-JAGXHNFQSA-N Cc1cn([C@@H]2O[C@H](CO)[C@@H](Br)[C@@H]2O)c(=O)[nH]c1=O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +LRFVDBXVKXCQLE-MNCSTQPFSA-N O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](Br)[C@@H]2O)cc1F chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +UTMUIPQCQMEAEI-JAGXHNFQSA-N Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2Br)c(=O)[nH]c1=O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +ZTNDFCBJSLKIIN-CTTHZNEDSA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SPJMKMQQJGOWOE-DFBWBVOQSA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OC)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +XQDNKGSRNNIROA-KILLSJJASA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCCCCC)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +BCBQAULNIAGFOY-RGJAGTNNSA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCC(C)C)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZDSLAMXLEMFOEC-RGJAGTNNSA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCC(C)(C)C)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KDIQRYKEXIMGBV-KILLSJJASA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCC2CCC2)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QUPVWFZHUCBHRR-CTTHZNEDSA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCC2CCCCC2)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RYQZPZRMSJIJPS-LFQCWCBWSA-N C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(O)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +SJAVYUIZXYIILD-RBASMMIJSA-N C=CC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCCCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +MENJZVAXQJIAHC-RBASMMIJSA-N CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +LKHNZXKAUDZHAN-RBASMMIJSA-N CCCCCCCCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SDMBDGOBIADHPP-GZAVGBONSA-N CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC2CC2)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YZVRUWIQBGQJAV-RGJAGTNNSA-N COCCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +JJDYLIBQGOVMSW-AFDWVQTQSA-N CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCC#N)ccc2ccccc12)C(=O)OCc1ccccc1.Cl.Cl chembl_34 5.0 gram-positive +UVSYWSAIJDKNSX-KILLSJJASA-N CC(C)CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)Oc2ccccc2)ccc2ccccc12.Cl.Cl chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +DRRAJTUISOOXML-UHFFFAOYSA-N C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)OCC)ccc2ccccc12 chembl_34 5.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WAFPJSVWHVXEOT-QNVOGJBBSA-N CC(C)CCOc1ccccc1-c1ccccc1OCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.Cl.Cl chembl_34 5.0 [] [] ['Amino acids and Peptides'] gram-positive +NKOWPQTYZDNFNR-UHFFFAOYSA-N CCCc1ccc(C#Cc2c[nH]c(=O)[nH]c2=O)cc1 chembl_34 6.0 acid-fast +JDDUKWJGFGDBAL-UHFFFAOYSA-N CCCCCc1ccc(C#Cc2c[nH]c(=O)[nH]c2=O)cc1 chembl_34 5.5 acid-fast +IMOBZXSMHKZTRO-UHFFFAOYSA-N CCCc1cc2c[nH]c(=O)nc2o1 chembl_34 4.5 [] [] ['Alkaloids'] acid-fast +FGMSBPRSOVQRQX-UHFFFAOYSA-N CCCCCc1cc2c[nH]c(=O)nc2o1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +UWFIOOITHCODEX-BFHYXJOUSA-N O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccccn1 chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +KPHPURKNAIXWLZ-BFHYXJOUSA-N Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccccn1 chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +HGTLZBKPKUEJHP-UHFFFAOYSA-N O=c1[nH]cc(C#Cc2ccccn2)c(=O)[nH]1 chembl_34 5.0 acid-fast +GXTWFRFSZQWKJD-UHFFFAOYSA-N O=C(c1cnn(-c2ccc(F)c(F)c2)c1)c1ccccc1O chembl_34, spark 4.0 3.75 4.0 [] [] ['Alkaloids'] fungi +XXCNLUMRTJBKEM-PGMHBOJBSA-N O/N=C(/c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(Cl)ccc1O chembl_34, spark 4.0 4.75 3.0 [] [] ['Alkaloids'] gram-negative +OAMFSVAUCIWANO-FXBPSFAMSA-N Cc1ccc(/C(=N\O)c2cnn(-c3ccc(F)c(F)c3)c2)c(O)c1 chembl_34, spark 3.5 4.75 3.0 [] [] ['Alkaloids'] gram-negative +VXIZIZDBFPJOHJ-UHFFFAOYSA-N Cc1ccc2nc(-c3cnn(-c4ccc(F)c(F)c4)c3)oc2c1 chembl_34, spark 4.5 3.75 3.0 [] [] ['Alkaloids'] gram-positive +ZQCRFFSCEIRRSG-UHFFFAOYSA-N O=C(c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(F)ccc1O chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +DEZVLYDSGAUYMJ-UHFFFAOYSA-N Cc1ccc2oc(-c3cnn(-c4ccc(F)c(F)c4)c3)nc2c1 chembl_34, spark 4.0 3.25 3.0 [] [] ['Alkaloids'] gram-positive +ZRZFLYYZMQIUDW-UHFFFAOYSA-N Fc1ccc2oc(-c3cnn(-c4ccc(F)c(F)c4)c3)nc2c1 chembl_34, spark 3.5 4.0 4.0 [] [] ['Alkaloids'] fungi +UWBCJYYSSTVVTQ-UHFFFAOYSA-N Cc1ccc(C(=O)c2cnn(-c3ccc(F)c(F)c3)c2)c(O)c1 chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +AROIKSVETVOEQX-UHFFFAOYSA-N O=C(c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(Br)ccc1O chembl_34, spark 4.0 3.0 [] [] [] gram-positive +KRPNIELSMDIHDA-PGMHBOJBSA-N O/N=C(/c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(Br)ccc1O chembl_34, spark 3.0 4.0 3.0 [] [] [] gram-negative +CKIQOJUTFLTPRV-UHFFFAOYSA-N Fc1ccc(-n2cc(-c3nc4ccccc4o3)cn2)cc1F chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +KZQUOWIUXSHGGK-UHFFFAOYSA-N Fc1ccc(-n2cc(-c3nc4cc(Cl)ccc4o3)cn2)cc1F chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +MOKKJUUTNVHFCA-UHFFFAOYSA-N O=C(c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(F)cc(Cl)c1O chembl_34, spark 3.0 3.0 4.0 [] [] [] fungi +PPTUPWBUUMGKOW-UHFFFAOYSA-N Cc1cc(C)c(O)c(C(=O)c2cnn(-c3ccc(F)c(F)c3)c2)c1 chembl_34, spark 3.0 3.25 3.0 [] [] [] gram-negative +CJJIUPXFTGVOKH-UHFFFAOYSA-N Cc1ccc(O)c(C(=O)c2cnn(-c3ccc(F)c(F)c3)c2)c1 chembl_34, spark 3.0 3.25 3.0 [] [] ['Alkaloids'] gram-negative +LWSLSPNNIPMAFF-UHFFFAOYSA-N O=C(c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(Cl)ccc1O chembl_34, spark 3.0 3.75 3.0 [] [] ['Alkaloids'] gram-negative +ZTURPHJSIQXNFE-PGMHBOJBSA-N O/N=C(/c1cnn(-c2ccc(F)c(F)c2)c1)c1cc(F)ccc1O chembl_34, spark 3.5 3.0 3.0 [] [] ['Alkaloids'] gram-positive +UEMDMQYGZGJHOD-UHFFFAOYSA-N Fc1ccc(-n2cc(-c3nc4cc(Br)ccc4o3)cn2)cc1F chembl_34, spark 4.0 4.0 3.0 [] [] ['Alkaloids'] gram-positive +XPFVKSMTSASJRG-SILNSSARSA-N O/N=C(/c1cnn(-c2ccc(F)c(F)c2)c1)c1ccccc1O chembl_34, spark 3.0 3.0 [] [] ['Alkaloids'] fungi +PLDUPXSUYLZYBN-UHFFFAOYSA-N OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZCJYUTQZBAIHBS-UHFFFAOYSA-N Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1 chembl_34 8.0 [] [] ['Alkaloids'] fungi +AVPQPGFLVZTJOR-RYUDHWBXSA-N COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 6.0 [] [] ['Alkaloids'] gram-positive +QFIVVEZGWOUQRX-UHFFFAOYSA-N O=C1OCC(N2CCCC2)=C1c1ccc(Br)cc1 chembl_34 4.0 4.0 [] [] [] fungi +ASRQKWAFARQMDT-UHFFFAOYSA-N O=C1OCC(N2CCOCC2)=C1c1ccc(Br)cc1 chembl_34 4.0 4.0 [] [] [] fungi +LURGISPIEHJAJB-UHFFFAOYSA-N O=C1OCC(N2CCNCC2)=C1c1ccc(Br)cc1 chembl_34 4.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +YLCYHCWEGAFUNO-UHFFFAOYSA-N O=C1OCC(NCCN2CCOCC2)=C1c1ccc(Br)cc1 chembl_34 5.0 5.0 [] [] [] fungi +QXFUMPWLGPRUCE-UHFFFAOYSA-N O=C1OCC(NC2CCCCC2)=C1c1ccc(Br)cc1 chembl_34 4.5 4.0 [] [] [] gram-positive +HGFYSGGQKXPTNE-UHFFFAOYSA-N O=C1OCC(NNc2ccc([N+](=O)[O-])cc2)=C1c1ccc(Br)cc1 chembl_34 6.0 4.0 5.0 gram-positive +GJXXZFKSYRQBAV-UHFFFAOYSA-N O=C1OCC(NNc2ccc([N+](=O)[O-])cc2)=C1c1ccccc1 chembl_34 5.5 5.0 gram-positive +UHNCNNMTNPAAJU-UHFFFAOYSA-N O=C1OCC(N2CCCC2)=C1c1cccc(Cl)c1 chembl_34 4.5 4.0 [] [] [] gram-positive +LGZFHVSMMMBHKO-UHFFFAOYSA-N O=C1OCC(N2CCCCC2)=C1c1cccc(Cl)c1 chembl_34 4.5 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +QDTUXESXJXYTON-UHFFFAOYSA-N O=C1OCC(N2CCOCC2)=C1c1cccc(Cl)c1 chembl_34 4.5 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +ICLAXGFWKBWCDR-UHFFFAOYSA-N O=C1OCC(NCCN2CCOCC2)=C1c1cccc(Cl)c1 chembl_34 5.0 5.0 [] [] [] fungi +BDHSFZCBNFZFPH-UHFFFAOYSA-N O=C1OCC(N2CCCCC2)=C1c1ccc(Br)cc1 chembl_34 5.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +VTUOFQCEZAEIEK-UHFFFAOYSA-N CCCNC1=C(c2ccc(Br)cc2)C(=O)OC1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BFQLTCBWEOOODQ-UHFFFAOYSA-N O=C1OCC(NCc2ccccc2)=C1c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MTMHHRZRXBKJAS-UHFFFAOYSA-N O=C1OCC(N2CCCC2)=C1c1ccc(Cl)cc1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +CWKBHTBIVPJAHI-UHFFFAOYSA-N O=C1OCC(N2CCNCC2)=C1c1cccc(Cl)c1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PUGYKQQAXOBHNN-UHFFFAOYSA-N CN1CCN(C2=C(c3cccc(Cl)c3)C(=O)OC2)CC1 chembl_34 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +RCHQDORNKLNJBH-UHFFFAOYSA-N CCCNC1=C(c2cccc(Cl)c2)C(=O)OC1 chembl_34 4.0 [] [] [] gram-positive +SJPFZVLNVHILHU-UHFFFAOYSA-N O=C1OCC(NCc2ccccc2)=C1c1cccc(Cl)c1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ARYZMCBJDKMSCE-UHFFFAOYSA-N COc1ccc(C2=C(NCCN3CCOCC3)COC2=O)cc1OC chembl_34 4.0 [] [] [] gram-positive +FUQHIOBPHWLXEZ-UHFFFAOYSA-N CN(C)C1=C(c2cccc(Br)c2)C(=O)OC1 chembl_34 4.0 [] [] [] gram-positive +XNWRDVDZJXZOKV-UHFFFAOYSA-N CCCCNC1=C(c2cccc(Cl)c2)C(=O)OC1 chembl_34 5.0 [] [] [] fungi +UTOCOKFXNJUQML-UHFFFAOYSA-N O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cnn1-c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KEZNHCHVWILAOL-JOCHJYFZSA-N C[C@@H]1CN(c2cnn(-c3ccccc3)c(=O)c2OC2CCCCC2)CCN1S(=O)(=O)Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +KEZNHCHVWILAOL-QFIPXVFZSA-N C[C@H]1CN(c2cnn(-c3ccccc3)c(=O)c2OC2CCCCC2)CCN1S(=O)(=O)Cc1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DQHLCDHTMHQORA-UHFFFAOYSA-N CC(C)S(=O)(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2OC2CCCC2)CC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +TVJCKLPNTDOZMX-UHFFFAOYSA-N CCCCCCCSc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O chembl_34 6.0 [] [] ['Alkaloids'] fungi +QSQUIMHZWHXKRN-UHFFFAOYSA-N CC(C)(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCCC2)CC1 chembl_34 6.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] fungi +MGBBKENJTNFBRL-UHFFFAOYSA-N Cn1ccc2ccc(S(=O)(=O)N3CCN(c4cnn(-c5cccc(Cl)c5)c(=O)c4OC4CCCC4)CC3)cc21 chembl_34 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GNQXBBBQDNOWTN-UHFFFAOYSA-N CCCCCCc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ncn(-c2cccc(Cl)c2)c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +JDJDYFZKINKUJR-LHTPFHKDSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C[C@H]1O chembl_34 4.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +RUSYGLGOFUHHPN-XZPJZYJRSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)CC1=O chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +GMBQZIIUCVWOCD-MFRNJXNGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +JEJOUSWASMHTRF-PWKISDLSSA-N CCC1[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YLJXACKJXNJAND-YJNXLJFGSA-N CCC1[C@@H]2c3c(c4ccccc4n(C)c3=O)OC(c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QTKCQYONNVOYEB-OBIJOXKXSA-N CCC1[C@H]2c3c(n(C)c4ccccc4c3=O)OC(C)(C)[C@@H]2CN1OS(=O)(=O)c1ccc(C)cc1 chembl_34 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VSMPPQZCYJFZCU-KKLSKWOTSA-N CCC1[C@H]2c3c(n(C)c4ccccc4c3=O)OC(c3ccccc3)[C@@H]2CN1OS(=O)(=O)c1ccc(C)cc1 chembl_34 4.0 4.0 [] [] ['Alkaloids'] gram-positive +MGKGPNANXOTYLE-MNBHBKLXSA-N CCC1[C@@H]2Nc3ccc(Cl)cc3C(C)(C)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 chembl_34 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +URIVLHMLWRVACO-UGTDRXCCSA-N CCC1[C@@H]2Nc3ccccc3C(c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VMTPNAUHZKNOFF-UGTDRXCCSA-N CCC1[C@@H]2Nc3ccc(Br)cc3C(c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 chembl_34 7.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BELDZSBSZPXYGY-UGTDRXCCSA-N CCC1[C@@H]2Nc3ccc(Cl)cc3C(c3ccccc3)[C@H]2CN1OS(=O)(=O)c1ccc(C)cc1 chembl_34 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FFCUVQSBYANXLQ-UHFFFAOYSA-N O=C1OCC(OCCN2CCOCC2)=C1c1ccccc1 chembl_34 4.5 4.0 [] [] ['Polyketides'] gram-positive +ZHYVLAPBUAYJHK-UHFFFAOYSA-N O=C1OCC(OCCN2CCOCC2)=C1c1ccc(Cl)cc1 chembl_34 5.5 6.0 [] [] [] fungi +ZKOHTLOQHLPZOA-UHFFFAOYSA-N O=C1OCC(OCCN2CCOCC2)=C1c1ccc(Br)cc1 chembl_34 5.5 5.0 [] [] [] gram-positive +CGKLZZXLWAFEHX-UHFFFAOYSA-N O=C1OCC(OCCN2CCOCC2)=C1c1cccc(O)c1 chembl_34 4.0 4.0 [] [] ['Polyketides'] fungi +FSXNDMGGSRHELP-UHFFFAOYSA-N O=C1OCC(OCCN2CCOCC2)=C1c1ccc(O)cc1 chembl_34 6.5 6.0 [] [] [] gram-positive +JUSBCJCGJGFSGK-UHFFFAOYSA-N CCCNCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +WKZRGIMKHKFMNF-UHFFFAOYSA-N CN1CCN(CCOC2=C(c3ccccc3)C(=O)OC2)CC1 chembl_34 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +SJQRXLWXOFJHHI-UHFFFAOYSA-N O=C1OCC(OCCN2CCOCC2)=C1c1cccc(Br)c1 chembl_34 5.0 [] [] [] gram-positive +DFWCTNKMAPTQQE-UHFFFAOYSA-N COc1cccc(C2=C(OCCN3CCOCC3)COC2=O)c1 chembl_34 4.0 [] [] ['Polyketides'] gram-positive +JMUBSVZEIYBSBA-UHFFFAOYSA-N COc1ccc(C2=C(c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)C(=O)OC2)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PCDQJHACLDTJDF-UHFFFAOYSA-N O=C1OCC(c2ccccc2)=C1c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 6.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] fungi +ZYDVGFPTIIYPHZ-UHFFFAOYSA-N Cc1ccc(C2=C(c3ccc(OCC(O)(Cn4cncn4)c4ccc(F)cc4F)cc3)C(=O)OC2)cc1 chembl_34 6.0 [] [] [] fungi +SGNVLENTPIGKJU-UHFFFAOYSA-N O=C1OCC(c2ccc(F)cc2)=C1c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KTXVLOYAUQCRPH-UHFFFAOYSA-N O=C1OCC(c2ccc(F)cc2F)=C1c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] [] fungi +XWRKNOXMRXKRRC-UHFFFAOYSA-N O=C1OCC(c2ccc(Br)cc2)=C1c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +HBPYDWSLINHXEP-UHFFFAOYSA-N COc1cc(C2=C(c3ccc(F)cc3)COC2=O)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] [] fungi +QGZKZCKRNULJND-UHFFFAOYSA-N COc1cc(C2=C(c3ccc(Br)cc3)COC2=O)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] [] fungi +MULDMKWGRUUBGE-UHFFFAOYSA-N COc1cc(C2=C(c3ccc(F)cc3F)COC2=O)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +MQEDRJWTHWWQNM-UHFFFAOYSA-N O=C1OCC(c2cccs2)=C1c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WEPPVVMXIFHLMC-UHFFFAOYSA-N O=Cc1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +JTCIPJUGGQOEFY-UHFFFAOYSA-N COc1cc(C=O)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] [] fungi +KNKWGZRXQVTNDQ-UHFFFAOYSA-N COc1cc(C=O)cc(OC)c1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.0 [] [] [] fungi +WHUHGCWAWFPMGW-UHFFFAOYSA-N COc1ccc(C=O)cc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 5.5 [] [] [] fungi +LTYIWNATVUANBD-MSXFZWOLSA-N O=C1OC(c2ccccc2)=N/C1=C\c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UJAJFRUGRKTZMG-WSVATBPTSA-N O=C1NC(=S)S/C1=C\c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +VIMCOBIOZIRDER-GXHLCREISA-N COc1cc(/C=C2\SC(=S)NC2=O)ccc1OCC(O)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +CCAAJVLYTJBPIT-UHFFFAOYSA-N O=C(O)Cc1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +QKMPDHUNCKWZGL-UHFFFAOYSA-N CC1OC(=O)C(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)=C1c1ccc(F)cc1F chembl_34 5.0 [] [] [] fungi +KCPCWBCYFRZMOC-UHFFFAOYSA-N CC1(O)OC(=O)C(c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)=C1c1ccc(F)cc1F chembl_34 5.5 [] [] [] fungi +CBMBIHUUPMCAFB-UHFFFAOYSA-N COc1ccc(CNC(=O)Cn2sc3ccccc3c2=O)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DHPQMQXFPGJQNW-UHFFFAOYSA-N O=C(Cn1sc2ccccc2c1=O)NCc1ccc(F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +ANTPCIKREGVPQT-UHFFFAOYSA-N CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O chembl_34 6.0 [] [] [] fungi +SRBSBUUJISPEIC-UHFFFAOYSA-N CC(C(=O)N(C)Cc1ccccc1)n1sc2ccccc2c1=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +DQDBYQGLMUNBNS-UHFFFAOYSA-N CCN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O chembl_34 5.0 [] [] [] fungi +XRBOQYSJVIOBGE-LBPRGKRZSA-N C[C@H](NC(=O)Cn1sc2ccccc2c1=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XRBOQYSJVIOBGE-GFCCVEGCSA-N C[C@@H](NC(=O)Cn1sc2ccccc2c1=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PXEAWBCDHQZUQK-UHFFFAOYSA-N O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2 chembl_34, spark 3.0 5.0 [] [] [] fungi +CSXNLBYWNWMEIG-UHFFFAOYSA-N O=C1OCC(Nc2cc(Br)cc(Br)c2)=C1c1ccc(F)cc1 chembl_34 4.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SZRYAALXHPYWBI-UHFFFAOYSA-N O=C1OCC(Nc2cccc(Cl)c2)=C1c1ccc(Cl)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JMIMWEZFNDGCCL-UHFFFAOYSA-N O=C1OCC(Nc2ccccc2)=C1c1ccc(Br)cc1 chembl_34 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UFDDMUUDAVWSKH-UHFFFAOYSA-N O=C1OCC(Nc2cccc(Cl)c2)=C1c1ccc(Br)cc1 chembl_34 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OXQQBFNVHKXAKI-UHFFFAOYSA-N O=C1OCC(Nc2cccc([N+](=O)[O-])c2)=C1c1ccc(Br)cc1 chembl_34 5.0 5.0 gram-positive +ZJBSCFBLLTWDHQ-UHFFFAOYSA-N O=C1OCC(Nc2cc(F)cc(F)c2)=C1c1ccc(Br)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KOYYZBREEYDGHI-UHFFFAOYSA-N O=C1OCC(Nc2cc(Cl)cc(Cl)c2)=C1c1ccc(Br)cc1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CFHWWNJCASVYNK-UHFFFAOYSA-N O=C1OCC(Nc2ccccc2Cl)=C1c1cccc(Cl)c1 chembl_34 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IZDAYAIFBWMGQN-UHFFFAOYSA-N O=C1OCC(Nc2cccc(Cl)c2)=C1c1cccc(Cl)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WXSUCRSZOJLYPM-UHFFFAOYSA-N O=C1OCC(Nc2cc(Cl)cc(Cl)c2)=C1c1cccc(Cl)c1 chembl_34 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AQMXVTQIMMTPKP-UHFFFAOYSA-N O=C1OCC(Nc2ccc(Br)cc2)=C1c1cccc(Br)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YVNUGCVRTKPNKV-UHFFFAOYSA-N O=C1OCC(Nc2cc(Cl)cc(Cl)c2)=C1c1cccc(Br)c1 chembl_34 6.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KXXOEFAPZNZUTC-UHFFFAOYSA-N O=C1OCC(Nc2cc(Br)cc(Br)c2)=C1c1cccc(Br)c1 chembl_34 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HFOHCHKJWSETDU-UHFFFAOYSA-N COc1ccc(C2=C(Nc3cc(Cl)cc(Cl)c3)COC2=O)cc1 chembl_34 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NNOZMQDXMZLPIB-UHFFFAOYSA-N O=C1OCC(Nc2cc(Cl)cc(Cl)c2)=C1c1ccc(O)cc1 chembl_34 5.5 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WIRAAFYBXXYCRG-UHFFFAOYSA-N O=C1OCC(Nc2cccc(Cl)c2)=C1c1ccccc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LPBXVQXMCFYLEU-UHFFFAOYSA-N O=C1OCC(Nc2ccccn2)=C1c1ccc(Br)cc1 chembl_34 4.0 [] [] [] gram-positive +REIOEUDXUJDNFV-UHFFFAOYSA-N CN(C1=C(c2ccc(Br)cc2)C(=O)OC1)c1ccccc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WSFYZLDCMGXBLR-UHFFFAOYSA-N O=C1OCC(Nc2ccccc2Cl)=C1c1ccc(Br)cc1 chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KAVIZDMSTSGEHG-UHFFFAOYSA-N O=C1OCC(Nc2ccc(Cl)cc2)=C1c1ccc(Br)cc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ASGCVSHPRBZZCF-UHFFFAOYSA-N O=C1OCC(Nc2ccc(Br)cc2)=C1c1ccc(Br)cc1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KNIFLLPSYNTXRJ-UHFFFAOYSA-N O=C1OCC(Nc2cccc(O)c2)=C1c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VKALPIXOFLRJGA-UHFFFAOYSA-N O=C1OCC(Nc2cc(Br)cc(Br)c2)=C1c1ccc(Br)cc1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UOPSZHGWTVJFGU-UHFFFAOYSA-N COc1ccccc1NC1=C(c2cccc(Cl)c2)C(=O)OC1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OCAUOKFPSQKCAA-UHFFFAOYSA-N O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PBZDTPNPBLJMHJ-UHFFFAOYSA-N COC(=O)c1ccccc1NC(=O)Cn1sc2ccccc2c1=O chembl_34 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LWZWKRXZDHQYDR-UHFFFAOYSA-N COC(=O)c1cccc(NC(=O)Cn2sc3ccccc3c2=O)c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +MAYRYXQKFZKIIK-UHFFFAOYSA-N O=C(Cn1sc2ccccc2c1=O)NCc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +RBBUPDPJEACZQE-UHFFFAOYSA-N COc1cccc(CNC(=O)Cn2sc3ccccc3c2=O)c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DJSISFGPUUYILV-ZFORQUDYSA-N O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O chembl_34 3.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OJLJCKSBDTVRKI-YWTGIADHSA-N C[C@@H]1CC[C@]2(C[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OC1 chembl_34 5.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +ZDZMNGJTQKZHNU-XRLRWIFGSA-N C[C@@H]1CC[C@]2(C[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OC1 chembl_34 5.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +OVFPRWUGEZTBAQ-STHLKIILSA-N C[C@@H]1CC[C@]2(C[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OC1 chembl_34 5.5 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +BAKDJSLXIKPOKB-KGVZGIQOSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +HHOQJGQUKXKKTE-YXGRYQICSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C chembl_34 4.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +HHOQJGQUKXKKTE-SRGYCHMXSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C chembl_34 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] fungi +ZDZMNGJTQKZHNU-BVKQWNTLSA-N C[C@@H]1CC[C@]2(C[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OC1 chembl_34 4.0 ['Spirostane steroids'] ['Steroids'] ['Terpenoids'] fungi +SUUIYCJSXUMURT-DJLDLDEBSA-N CCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O chembl_34 5.0 acid-fast +DYWDEMMDRVBYTR-IBCQBUCCSA-N CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=S chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +ZGCADEVTMALELU-BDNRQGISSA-N CCc1cn([C@@H]2O[C@H](CO)[C@@H](Br)[C@@H]2F)c(=O)[nH]c1=O chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +QBSJDBXQJJKDOI-IBCQBUCCSA-N CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)nc1N chembl_34 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +SYTZZCLSIBALJN-JAGXHNFQSA-N O=c1[nH]c(=S)c(CO)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +QXABDCHHDYFUFH-UHFFFAOYSA-N COc1nc(N)nc(Nc2cccc(Cl)c2)c1N=O chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KVZHXHONKFXXCA-UHFFFAOYSA-N CCCCNc1nc(N)nc(OC)c1N=O chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZADIQHHITRMBSU-UHFFFAOYSA-N COc1nc(N)nc2c1ncn2C12CC3CC(CC(C3)C1)C2 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IRUZRGKXYPCVSQ-UHFFFAOYSA-N COc1nc(N)c(N=O)c(OCc2ccccc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HVHOIONLXAKDAB-UHFFFAOYSA-N COc1nc(N)c(N=O)c(Nc2ccccc2)n1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZXLPPVNJNQKRNN-YRNVUSSQSA-N CCC(c1cccc2ccccc12)N(C)C/C=C/C#CC(C)(C)C chembl_34 6.0 [] [] [] fungi +DLTPKMAUYHGURN-CCEZHUSRSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)CC1/C=C/c1ccccc1 chembl_34 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +DVISCCMJKAMYAL-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)CC1c1ccco1 chembl_34 5.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MGOZXBJLXBSOJH-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)CC1c1ccccc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XONPRZOXYWYNLW-UHFFFAOYSA-N COc1ccc(C2CC(c3cc4cc(O)ccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QZBJHAIQSLEQDO-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)CC1c1ccccc1[N+](=O)[O-] chembl_34 6.0 acid-fast +LYSLRZUCYORLKH-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)CC1c1ccccc1Cl chembl_34 5.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +SMEWSKSRZFYNCR-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)CC1c1ccc(Cl)cc1 chembl_34 5.5 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +XSWFBTVKGSYBNI-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)CC1c1ccc(O)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +BVRMAKYXRZRXGV-UHFFFAOYSA-N COc1ccc(C2CC(c3cc4cc(O)ccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)c(O)c1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +IQYQLECUHNGRCU-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)CC1c1cccc([N+](=O)[O-])c1 chembl_34 6.0 acid-fast +AZQUPBBSVSDFLF-UHFFFAOYSA-N CC(=O)c1ccccc1C1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZLCUISAOGBKBPT-UHFFFAOYSA-N CN(C)c1ccc(C2CC(c3cc4cc(O)ccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +VWPKWMJBLKOELF-UHFFFAOYSA-N COc1ccccc1C1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +ZCKUGRZYXKXVOU-UHFFFAOYSA-N O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)CC1c1ccccc1O chembl_34 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +QWUFRLZOSWRAGH-UHFFFAOYSA-N CCCOC(=O)COc1cccc(OC)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QVUBFSWAUPTCRN-UHFFFAOYSA-N CCCCCOC(=O)COc1ccccc1OC chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +PLUNZAAMLREFFX-UHFFFAOYSA-N COC(=O)COc1ccccc1OC chembl_34 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +WVJWQOYXONPNIM-UHFFFAOYSA-N COc1cc(C)ccc1OCC(=O)Oc1ccc(Cl)cc1 chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +UVLFAQNCFYRAAP-UHFFFAOYSA-N CCCCCOC(=O)COc1ccc(C)cc1OC chembl_34 5.0 [] [] [] fungi +AABRFKSHOOOQFK-UHFFFAOYSA-N CCCOC(=O)COc1ccc(C)cc1OC chembl_34 6.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +NHKYUUWDZMXPAF-UHFFFAOYSA-N COc1cc(C)ccc1OCC(=O)OC(C)C chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +KNCWQVWBDLBZNU-UHFFFAOYSA-N Cc1ccc(OCC(=O)OC(C)C)cc1 chembl_34 4.5 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] fungi +ALEKBMQVKFWMOR-UHFFFAOYSA-N CCCCCOC(=O)COc1ccccc1 chembl_34 5.5 [] [] ['Shikimates and Phenylpropanoids'] fungi +QHUGZWIDUMOJJR-UHFFFAOYSA-N OC(C1=CCC=CN1)c1cc(C2C3CC4CC(C3)CC2C4)nc2c1ccc1ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +QSBRSGQCVRPMID-UHFFFAOYSA-N OC(C1=CCC=CN1)c1cc(-c2ccc(Cl)cc2)nc2c1ccc1ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LHVAZUAALQTANZ-ANYXPJNNSA-N C[C@H]1C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 chembl_34 2.0 2.0 fungi +QVCMHGGNRFRMAD-XFGHUUIASA-N C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 chembl_34 4.0 3.0 ['Pyrrolizidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +QHOZSLCIKHUPSU-PNFBIMPKSA-N C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@H]12 chembl_34 2.5 ['Pyrrolizidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] fungi +LMFKRLGHEKVMNT-UJDVCPFMSA-N CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)C chembl_34 4.0 3.0 ['Pyrrolizidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PLGBHVNNYDZWGZ-GPUZEBNTSA-N C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23 chembl_34 2.0 fungi +QSTHEUSPIBEICI-MCAMCBDESA-N CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C chembl_34 1.0 fungi +BDKJWIMCKYLJNX-UHFFFAOYSA-N COC1=C(c2ccccc2)C(=O)OC1C(O)c1ccc(N2CCOCC2)c(F)c1 chembl_34 4.0 [] [] ['Polyketides'] gram-negative +YZGLTMYTBNGJFV-UHFFFAOYSA-N COC1=C(c2ccc(Cl)cc2)C(=O)OC1C(O)c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +XPYGCBAGVOAXNC-UYRXBGFRSA-N COC1=C(c2ccc(F)cc2)C(=O)O/C1=C\c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VUAWNQQUBHYACO-PDGQHHTCSA-N O=C1O/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(O)=C1c1ccc(F)cc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +QCNFPAOZIJUOJQ-KAMYIIQDSA-N O=C1O/C(=C\c2ccccc2)C(O)=C1c1ccccc1 chembl_34 5.5 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +QRFNTIRSUWVPEA-UHFFFAOYSA-N COC1=C(c2ccc(Br)cc2)C(=O)OC1C(O)c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.5 [] [] ['Polyketides'] gram-negative +JRDSOQSPGSKMHG-UYRXBGFRSA-N COC1=C(c2ccc(Cl)cc2)C(=O)O/C1=C\c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +PWQJRZHJZLRVSD-UHFFFAOYSA-N O=C1OC(C(O)c2ccccc2)C(O)=C1c1ccccc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +ZZRYEVFXQBBSJU-UHFFFAOYSA-N COC1=C(c2cccc(F)c2)C(=O)OC1C(O)c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +BXNMTFATZKAWKP-QINSGFPZSA-N COC1=C(c2ccccc2)C(=O)O/C1=C\c1ccccc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +KNYCVSBYWCZZDH-UHFFFAOYSA-N COC1=C(c2ccc(C)cc2)C(=O)OC1C(O)c1ccc(N2CCOCC2)c(F)c1 chembl_34 5.0 [] [] ['Polyketides'] gram-negative +HZALSFCNMWZWFE-FDHQVAJDSA-N CSN1C(=O)[C@H]([C@@H](C)OC(=O)c2ccc(O)c(O)c2)[C@H]1OC(C)=O chembl_34 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +KGSVTIOPRMVDLA-NTUHNPAUSA-N CN(C)c1ccc(/C=N/NC(=N)N)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +YSGGHSDBNZOIHX-ZHACJKMWSA-N O=C(O)/C=C/C(=O)Nc1ccc(Oc2ccccc2)cc1 chembl_34 3.0 [] [] [] gram-negative +QBYWTLIASGXCDV-ZHACJKMWSA-N O=C(O)/C=C/C(=O)Nc1ccc(Nc2ccccc2)cc1 chembl_34 3.0 [] [] [] gram-negative +LHRKTZPRPLXWKF-KRWDZBQOSA-N CCCCCCCCCCCCCCSC(=S)N[C@H]1CCOC1=O chembl_34 4.0 ['Fatty acyl homoserine lactones'] ['Fatty amides'] ['Fatty acids'] gram-negative +XLCTVWZWNGOXLF-YFKPBYRVSA-N CCSC(=S)N[C@H]1CCOC1=O chembl_34 4.5 ['Fatty acyl homoserine lactones'] ['Fatty amides'] ['Fatty acids'] gram-negative +ZMNVGQRKZUGOQF-BYPYZUCNSA-N CSC(=S)N[C@H]1CCOC1=O chembl_34 4.5 [] [] [] gram-negative +AXZHGJBJVDVEQL-JTQLQIEISA-N O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1cccc([N+](=O)[O-])c1 chembl_34 5.0 4.5 gram-positive +HNIJYJONEMOCKW-NSHDSACASA-N COc1ccc(NC(=O)CSC(=S)N[C@H]2CCOC2=O)cc1 chembl_34 5.0 4.0 [] [] [] gram-positive +RKCRNIBBBGJTIW-JTQLQIEISA-N O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(Cl)cc1Cl chembl_34 5.0 5.0 [] [] [] gram-positive +GNYSXLNTUJAVCS-NSHDSACASA-N Cc1ccc(NC(=O)CSC(=S)N[C@H]2CCOC2=O)cc1 chembl_34 5.0 4.5 [] [] [] gram-positive +RZBUFXZOSBTPFN-JTQLQIEISA-N O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(Br)cc1 chembl_34 5.0 4.5 [] [] [] gram-positive +FYRFEIGHCFJXSW-JTQLQIEISA-N O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccccc1F chembl_34 5.0 4.0 [] [] [] gram-positive +VGHVZFYJIUPQLM-ZETCQYMHSA-N CCCCSC(=S)N[C@H]1CCOC1=O chembl_34 4.0 ['Fatty acyl homoserine lactones'] ['Fatty amides'] ['Fatty acids'] gram-negative +CNLKNUZDGZHGPP-JTQLQIEISA-N O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccccc1 chembl_34 4.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZLCLGDRKRFUJFS-NSHDSACASA-N Cc1cccc(NC(=O)CSC(=S)N[C@H]2CCOC2=O)c1 chembl_34 4.0 [] [] [] gram-negative +YPWSCHFDQSIDFG-JTQLQIEISA-N O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1cccc(C(F)(F)F)c1 chembl_34 5.5 [] [] [] gram-positive +YWUFFJLDMOLZHK-JTQLQIEISA-N O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccccc1Cl chembl_34 5.0 [] [] [] gram-positive +QQZCGWIRCHCWQG-HNNXBMFYSA-N CCCCCCCCCCCCSC(=S)N[C@H]1CCOC1=O chembl_34 4.0 ['Fatty acyl homoserine lactones'] ['Fatty amides'] ['Fatty acids'] gram-positive +ZXPWYHHURLBQAK-JTQLQIEISA-N O=C(CSC(=S)N[C@H]1CCOC1=O)Nc1ccc(Cl)cc1 chembl_34 5.0 [] [] [] gram-positive +ZYFGKYUNGVZLIR-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2cccc(Cl)c2)=C1c1ccc(Cl)cc1 chembl_34 6.0 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GYZMHZSESQUMAZ-UHFFFAOYSA-N O=C(Cc1ccc(Br)cc1)OCCOC1=C(c2ccc(Cl)cc2)C(=O)OC1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +DGWXXGPAHAQSOL-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)OCCOC1=C(c2ccc(Cl)cc2)C(=O)OC1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KMLBHYHNLBXREN-UHFFFAOYSA-N O=C(Cc1cccc(Br)c1)OCCOC1=C(c2ccc(Cl)cc2)C(=O)OC1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RSNJSOHBCXXTSF-UHFFFAOYSA-N O=C(Cc1cccc(Cl)c1)OCCOC1=C(c2ccc(Cl)cc2)C(=O)OC1 chembl_34 5.0 5.5 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FIVGSTJQSRAJDY-UHFFFAOYSA-N COc1ccc(CC(=O)OCCOC2=C(c3ccccc3)C(=O)OC2)cc1OC chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +IMYUTMRKFOKWAQ-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc(Cl)c(Cl)c2)=C1c1ccccc1 chembl_34 5.0 5.5 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FBJVSHGRNPLSQD-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc(Cl)cc2Cl)=C1c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UNRJNFFBNJCYOW-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc(O)cc2)=C1c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AXAPYDYBSSUBQR-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc(Cl)cc2)=C1c1ccccc1 chembl_34 5.0 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XFVHBNUWDXCBAZ-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc(F)cc2)=C1c1ccccc1 chembl_34 5.0 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BMAVZQMERLEOGX-UHFFFAOYSA-N Cc1ccc(C(=O)OCCOC2=C(c3ccccc3)C(=O)OC2)cc1 chembl_34 5.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PUSCYPMPCYLORP-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc([N+](=O)[O-])cc2)=C1c1ccccc1 chembl_34 5.0 5.0 6.0 fungi +SEIBBSLANVUXIY-UHFFFAOYSA-N CCCCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 4.0 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +VPNTXOYXFRBUOL-UHFFFAOYSA-N CCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 4.0 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +KCYPROVBWNVYEB-UHFFFAOYSA-N O=C(Cc1ccc(Cl)cc1)OCCOC1=C(c2ccc(Cl)cc2)C(=O)OC1 chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ITRTTZMPSFXLQR-UHFFFAOYSA-N O=C(Cc1ccc(O)cc1)OCCOC1=C(c2ccc(Cl)cc2)C(=O)OC1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DHZDBGFVSLPEGU-UHFFFAOYSA-N O=C(Cc1ccc(O)cc1)OCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PNXYFIGPHQTRFX-UHFFFAOYSA-N O=C(Cc1ccc(Br)cc1)OCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +PUPWGZDNLVELIA-UHFFFAOYSA-N O=C(Cc1cccc(Cl)c1)OCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MMIMEGVCTAKLRI-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2cc(O)cc(O)c2)=C1c1ccccc1 chembl_34 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NNXFKYJDGWANJP-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc(O)cc2O)=C1c1ccccc1 chembl_34 5.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SVCVOFUQPKQNAN-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2cc(Cl)ccc2Cl)=C1c1ccccc1 chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OYFHKPRYEMLIGX-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2cccc(C(F)(F)F)c2)=C1c1ccccc1 chembl_34 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OPLZXRRBYSWDKO-UHFFFAOYSA-N Cc1cccc(C(=O)OCCOC2=C(c3ccccc3)C(=O)OC2)c1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IJHHSADBCKFGAA-UHFFFAOYSA-N COc1ccccc1C(=O)OCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DYOMSDRRUYTOOQ-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccccc2O)=C1c1ccccc1 chembl_34 5.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +LXTWYBCNDJELBY-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccccc2[N+](=O)[O-])=C1c1ccccc1 chembl_34 5.0 4.5 gram-positive +KZQHFCRIRHTBGB-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccccc2Cl)=C1c1ccccc1 chembl_34 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HBVYGNNSMBFMPF-UHFFFAOYSA-N Cc1ccccc1C(=O)OCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HYIACWIAMWXTCJ-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc3cc(O)ccc3c2)=C1c1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KGWCRXRYXVZOJG-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc3ccccc3c2)=C1c1ccccc1 chembl_34 5.0 5.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +PVDCKWWNYINYCV-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2cccnc2)=C1c1ccccc1 chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +PVEAGMMCRJSBGZ-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccccc2)=C1c1ccccc1 chembl_34 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MJBSFEXLZPORRQ-UHFFFAOYSA-N CCCCCCCC(=O)OCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HOJIRSYLSJIVKE-UHFFFAOYSA-N O=C(Cc1ccc(F)cc1)OCCOC1=C(c2ccccc2)C(=O)OC1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VRNZQUAOKBFBBG-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2ccc(O)c(O)c2)=C1c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +DVNUDFCNLINBHW-UHFFFAOYSA-N O=C1OCC(OCCOC(=O)c2cccc([N+](=O)[O-])c2)=C1c1ccccc1 chembl_34 5.0 gram-negative +ZFRSZFSHROHXAG-UHFFFAOYSA-N CCNC(=O)OCCOc1nsc2nc(C)cc(C)c12 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +CDNSDMJKJLJRPI-UHFFFAOYSA-N COc1ccccc1CN(Cn1sc2nc(C)cc(C)c2c1=O)Cn1sc2nc(C)cc(C)c2c1=O chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +XLXFQKDKASNFHJ-UHFFFAOYSA-N CCNC(=O)OCCn1sc2nc(C)cc(C)c2c1=O chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +GMOSMMARRWVBGN-QFIPXVFZSA-N CC(C)(C)c1ccc([C@H](CF)NCc2cccc3ccccc23)cc1 chembl_34 6.0 [] [] [] fungi +KDQZVKMGGXHOSY-SFHVURJKSA-N C[C@@H](c1ccc(C(C)(C)C)cc1)N(C)Cc1cccc2ccccc12 chembl_34 6.0 [] [] [] fungi +DJMYUOFZYJPRKK-OAHLLOKOSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1cccc(C(F)(F)F)c1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +CEFBDZIOKWAKRJ-OAHLLOKOSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1cccc(Br)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +BVHFUZSLTYUJLY-OAQYLSRUSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(OCc2ccccc2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +NPCGCCKRSLASPG-OAHLLOKOSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(OC(F)(F)F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PUCAQGJLEXFMNI-OAHLLOKOSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(C(F)(F)F)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +MTCYTNQNZFTFSO-OAHLLOKOSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccc([N+](=O)[O-])cc1 chembl_34 6.0 fungi +ACCOTZWYQNXIJQ-OAHLLOKOSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(Br)cc1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +SQLDYGSXWIBJPM-MRXNPFEDSA-N COc1ccc(CN(C)[C@H](C)c2cccc3ccccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KBYDJSFOICHIOW-QGZVFWFLSA-N Cc1ccc(CN(C)[C@H](C)c2cccc3ccccc23)cc1 chembl_34 7.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +MBFIPZYGAXBFHO-GOSISDBHSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(C(C)(C)C)cc1 chembl_34 7.0 [] [] [] fungi +IHMPPUAXKUJJPX-OAHLLOKOSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccncc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +WXCGLKJLEYYBFB-HXUWFJFHSA-N Cc1cc(C(C)(C)C)cc(C)c1CN(C)[C@H](C)c1cccc2ccccc12 chembl_34 6.0 [] [] [] fungi +DEYFHLXDZZQJRN-HXUWFJFHSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FEWBPLSIKSEHCC-GOSISDBHSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccc([Si](C)(C)C)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CULDGHNTMNPVQZ-OAHLLOKOSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +LFWXWAVDSWFXHT-MRXNPFEDSA-N C[C@H](c1cccc2ccccc12)N(C)Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MBFIPZYGAXBFHO-SFHVURJKSA-N C[C@@H](c1cccc2ccccc12)N(C)Cc1ccc(C(C)(C)C)cc1 chembl_34 6.0 [] [] [] fungi +OXRRHZXIRQGING-UHFFFAOYSA-N COc1cc(OC)c(C2CC(c3cc4ccccc4nc3C)=NN2C(C)=O)c(OC)c1 chembl_34 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YFIZXONKSCZQKQ-UHFFFAOYSA-N Cc1nc2ccccc2cc1-c1nnc(CCc2ccccc2)o1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +HXXWHZGOCPBYOT-UHFFFAOYSA-N Cc1nc2ccccc2cc1-c1cc[nH]n1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +PCCKIUCZIOHWMY-UHFFFAOYSA-N c1ccc2c(C(n3cccn3)n3cccn3)c3ccccc3cc2c1 chembl_34 6.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OMLKNXFIVARPQF-BHAGSQDASA-N C=C1[C@H]2C[C@]3(C)C(C)=CCC[C@H]3[C@]1(C)CC1=C2C(=O)C=C(OCC)C1=O chembl_34 7.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +QIKFBKVPAVJKOM-XVNBXDOJSA-N COc1ccc(OC(=O)/C=C/c2ccc(O)c(O)c2)cc1F chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +HVDQUTDXFKDQOK-GQCTYLIASA-N CC(C)COC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +BPJXSLLUNRTWHM-GQCTYLIASA-N CCCOC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +WDKYDMULARNCIS-GQCTYLIASA-N CCOC(=O)/C=C/c1ccc(O)c(O)c1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] fungi +LMETXPLAQOCORL-UHFFFAOYSA-N O=C(CCc1ccc(O)c(O)c1)OCc1ccc([N+](=O)[O-])o1 chembl_34 4.0 fungi +SEPKDTOLMAINTE-QHHAFSJGSA-N O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccc([N+](=O)[O-])o1 chembl_34 4.0 fungi +WYDVPXYGDFFEPG-UHFFFAOYSA-N O=C(OCc1ccc([N+](=O)[O-])o1)c1ccc(O)c(O)c1 chembl_34 4.5 fungi +AVTLERVPYQTGGQ-RMKNXTFCSA-N O=C(/C=C/c1ccccc1)OCc1ccc([N+](=O)[O-])o1 chembl_34 4.0 fungi +RYKHHDVRRRFQIO-LJAQVGFWSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(c4)O[C@H](c4ccc(O)cc4)CC5=O)CC3)cc21 chembl_34 5.5 5.0 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RKBKVHQDHWOCGX-XIFFEERXSA-N O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(OCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4)CC3)cc(O)c21 chembl_34 6.5 5.0 6.0 [] [] ['Alkaloids'] gram-positive +WDJJOKRLKOSPFD-PMERELPUSA-N O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(OCCN3CCN(c4ccc5c(=O)c(C(=O)O)cn(C6CC6)c5c4)CC3)cc(O)c21 chembl_34 7.0 6.0 7.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LQAXTBPDUAWBML-SANMLTNESA-N CCn1cc(C(=O)O)c(=O)c2ccc(N3CCN(CCOc4cc(O)c5c(c4)O[C@H](c4ccc(O)cc4)CC5=O)CC3)nc21 chembl_34 5.5 4.0 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OVTYWFWIVAVQSW-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c4)CC3)c(F)cc2c1=O chembl_34 5.5 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OBVSBKLSODEIMN-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)cc21 chembl_34 5.0 4.0 5.0 [] [] [] fungi +ODJGPGMCSRPBJU-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)c(F)cc2c1=O chembl_34 5.5 4.0 5.0 [] [] [] gram-positive +YAMNOWVLBFOFDF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)c(F)cc2c1=O chembl_34 6.0 5.0 6.0 [] [] [] fungi +AZUCZHWMTVJGNF-UHFFFAOYSA-N O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c4)CC3)c(F)cc2c1=O chembl_34 5.0 4.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +UXLJBZIKXZIQBS-UEEDVJNSSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(c4)O[C@H](c4ccc(O)cc4)CC5=O)C(C)C3)c(F)c21 chembl_34 5.5 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ATVLEGJQTGCWDH-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c4)CC3)cc21 chembl_34 5.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XCHKSCLXRLJCJA-UHFFFAOYSA-N O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c4)CC3)c(F)cc2c1=O chembl_34 5.0 5.0 [] [] ['Alkaloids'] fungi +YGJKGPHFVHAGRJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)C(C)C3)c(F)c21 chembl_34 4.0 4.0 [] [] [] fungi +VXWOVKBYCNFTJG-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c4)CC3)nc21 chembl_34 4.5 5.0 [] [] [] fungi +DDRXGZZPUMPGCP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c4)CC3)cc21 chembl_34 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MJQCZBLMXFTPDC-UHFFFAOYSA-N Nc1c(F)c(N2CCN(CCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)CC2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 chembl_34 5.0 4.0 [] [] ['Alkaloids'] gram-positive +AMHPASQMKGWLSC-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)c(-c6ccc(OC)cc6)coc5c4)CC3)cc21 chembl_34 4.0 4.0 [] [] [] fungi +OFCFREKJJCUEPO-UHFFFAOYSA-N COc1ccc(-c2coc3cc(OCCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6-c5ccc(F)cc5)CC4)cc(O)c3c2=O)cc1 chembl_34 5.0 5.0 [] [] [] fungi +XXRMPOPREBBDOA-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 chembl_34 5.0 fungi +UTLIWAZSOYEKIX-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ULTWFVLLKPONPF-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 chembl_34 5.0 fungi +YNQKQNLALVYYHR-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +STEKVBCDKBFAFO-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +STEKVBCDKBFAFO-NRFANRHFSA-N O=C(O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DYHUDZCDPDORKL-UHFFFAOYSA-N O=C(OC(Cn1ccnc1)c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ARRHNUBWPABKMP-UHFFFAOYSA-N CCS(=O)(=O)N1CCN(c2ccc(NC(=O)OC(Cn3ccnc3)c3ccc(F)cc3)cc2)CC1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NIBZKROZQXTODK-UHFFFAOYSA-N O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)OC(Cn1ccnc1)c1ccc(F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +WCEDXUNAAFEGHV-UHFFFAOYSA-N O=C(Nc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1)OC(Cn1ccnc1)c1ccc(F)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WCEDXUNAAFEGHV-MHZLTWQESA-N O=C(Nc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1)O[C@@H](Cn1ccnc1)c1ccc(F)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +WCEDXUNAAFEGHV-HHHXNRCGSA-N O=C(Nc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1)O[C@H](Cn1ccnc1)c1ccc(F)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +HQVJGGJMEPZQGX-UHFFFAOYSA-N CCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1 chembl_34, spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZLTVNQRPEZWIKU-UHFFFAOYSA-N CN(C)CCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1 chembl_34, spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XWVDVIUGDKSEQM-UHFFFAOYSA-N Nc1ccc(N2CCN(c3ccc4nc(-c5ccc6nc(-c7ccc(O)cc7)[nH]c6c5)[nH]c4c3)CC2)cc1 chembl_34, spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KUDGASQJBAUFNY-UHFFFAOYSA-N CCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OC)c(OC)c6)[nH]c5c4)[nH]c3c2)CC1 chembl_34, spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZXDVNHZLXQHDAP-UHFFFAOYSA-N CCCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OC)c(OC)c6)[nH]c5c4)[nH]c3c2)CC1 chembl_34, spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RZHAOZCPHFBKRG-UHFFFAOYSA-N COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CCN(C)C)CC6)cc5[nH]4)cc3[nH]2)cc1OC chembl_34, spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ATVJCVBIWJSLCQ-UHFFFAOYSA-N COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1OC chembl_34, spark 6.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KPFBXLSZRCTESJ-UHFFFAOYSA-N COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ncccn7)CC6)cc5[nH]4)cc3[nH]2)cc1OC chembl_34, spark 4.5 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FJIRZOZMVONCBU-UHFFFAOYSA-N CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CCN(C)C)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34, spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FKUBXBKMAQGRBJ-UHFFFAOYSA-N CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(CCNC(=O)C(F)(F)F)CC6)cc5[nH]4)cc3[nH]2)cc1 chembl_34, spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZJDSMAHFPFFPMR-BJOHPYRUSA-N C[C@@H](c1ncncc1F)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +AOTCSTMPIJCZDF-APPDUMDISA-N C[C@@H](c1ncncc1F)[C@](O)(Cn1ccnc1)c1ccc(F)cc1F chembl_34 6.0 [] [] ['Alkaloids'] fungi +UUTCNLFZEMSWPT-BJOHPYRUSA-N C[C@@H](c1ncncc1F)[C@](O)(Cn1ncnn1)c1ccc(F)cc1F chembl_34 5.0 [] [] ['Alkaloids'] fungi +QJSIDAFXZGMWSO-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccccn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +YUMJYMLVVGYABE-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Cl)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +PNUGCHCVDNISAD-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +LIFCTIRUKQXXCV-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1 chembl_34 8.0 [] [] ['Alkaloids'] fungi +NCEHACHJIXJSPD-FQEVSTJZSA-N O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1 chembl_34 8.5 [] [] ['Alkaloids'] fungi +BNRLEARACNMGQQ-FQEVSTJZSA-N O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cn1 chembl_34 8.0 [] [] ['Alkaloids'] fungi +WJGQBRYSRQIYNV-FQEVSTJZSA-N O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1 chembl_34 9.0 [] [] ['Alkaloids'] fungi +PSAFTIZXJQUPOZ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccccc5)C(=O)OC4)CC3)nc21 chembl_34 5.0 5.0 [] [] [] gram-positive +RQRWAGPTNIUICA-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UXALLXJNTOMREI-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +MMEOPAWLZHMNLU-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccccc5F)C(=O)OC4)CC3)cc21 chembl_34 5.5 6.0 [] [] [] gram-negative +ZTWPIVGECIASSX-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccccc5F)C(=O)OC4)CC3)nc21 chembl_34 6.0 6.0 [] [] [] gram-positive +IKHSZJTZHNBWMN-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1F chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +DQDVJHSKHITSCI-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(F)cc1 chembl_34 7.0 6.0 [] [] ['Alkaloids'] gram-positive +KXYQFQBDQTTWLE-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccc(F)cc1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +YLTHYFWDYUVWRM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccccc5Cl)C(=O)OC4)CC3)cc21 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UPLRJHUBGQHJSX-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1Cl chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +YODOEWHFZMLIOR-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5cccc(Cl)c5)C(=O)OC4)CC3)nc21 chembl_34 5.0 6.0 [] [] [] gram-negative +YVOSVLXULFKGSG-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1cccc(Cl)c1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +NJOUTMCFSFMRJP-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)cc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZEWJKMHNQDQHOM-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)nc21 chembl_34 5.0 5.0 [] [] [] gram-positive +OPNWJNYJPIIDCK-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccc(Cl)cc1 chembl_34 5.5 6.0 [] [] ['Alkaloids'] gram-negative +NGJCGCPWTCWODE-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(Cl)cc1 chembl_34 6.5 6.0 [] [] ['Alkaloids'] gram-positive +QATNUUDVZZKAKN-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1cccc(Br)c1 chembl_34 6.0 5.0 [] [] ['Alkaloids'] gram-positive +UJZUSJLOZLHBCY-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5cccc(Br)c5)C(=O)OC4)CC3)nc21 chembl_34 5.0 5.0 [] [] [] gram-positive +CYFJILYFEPJLOV-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccc(Br)cc5)C(=O)OC4)CC3)cc21 chembl_34 5.0 5.0 [] [] [] gram-positive +OYCBITLOYNBDNW-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccc(Br)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +WNUHGBJPNZYJPD-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(Br)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +WHVQQPMWKHYNKF-UHFFFAOYSA-N Cc1ccc(C2=C(OCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4)CC3)COC2=O)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YECVSDWVXQEHLO-UHFFFAOYSA-N Cc1ccc(C2=C(OCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)COC2=O)cc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FWFKAPLWSGTEFG-UHFFFAOYSA-N COc1ccc(C2=C(OCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)COC2=O)cc1 chembl_34 5.5 5.0 [] [] ['Alkaloids'] gram-positive +VZNASQAEUBCZBC-UHFFFAOYSA-N O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1OCc1ccccc1 chembl_34 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CEJQNZBABJHJRF-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccccc5)C(=O)OC4)CC3)cc21 chembl_34 5.0 [] [] [] gram-positive +YYGWXJICBWKYTD-BQCMWAFGSA-N CCCCCCCCCCCCCCCC(=O)NCC(=O)N1CC(O)CC1C(=O)N[C@@H](CCCCN)C(N)=O chembl_34 5.0 4.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-positive +WYUKCGZVMOYEDC-UHFFFAOYSA-N Nc1nc(N)c2c(n1)NC(c1sc(Cl)nc1Cl)CC(c1ccccc1)=N2 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NXBPJQDFLWNVFE-UHFFFAOYSA-N Nc1nc(N)c2c(n1)NC(c1sc(Cl)nc1Cl)CC(c1ccc(Cl)cc1)=N2 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MVCUDWOMBUDIRR-UHFFFAOYSA-N c1ccc(-c2nc3cc(Nc4nccn4-c4cc(NC5CCCC5)ncn4)ccc3[nH]2)cc1 chembl_34 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +MCWRBCQMLPVIIZ-UHFFFAOYSA-N Cc1ccc(C(=O)N2CCOCC2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1 chembl_34 7.0 [] [] ['Alkaloids'] acid-fast +HUYQJLHSJAORMG-ABNYRFBISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCc3c[nH]c4ccccc34)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +XHXGLCURBZDLHO-PSJNJGEWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCc3c[nH]c4ccc(Cl)cc34)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YSZUVJOMSMBOCY-PSJNJGEWSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCc3c[nH]c4ccc(F)cc34)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +IGHDEOTZZAUTRZ-HGBBGZKHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCc3cn(C)c4ccccc34)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KYGQHKYNKMHMEX-JGYGMODGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4ccccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +RCVUOPWRBPVEIK-ABNYRFBISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4cc(Cl)ccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PQXZRQFNGZPABF-ABNYRFBISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4cc(F)ccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HRVFQEKJQQKKGY-ABNYRFBISA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4cc([N+](=O)[O-])ccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 5.0 gram-positive +WWWRJNYWSWCHKT-HGBBGZKHSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCn3ccc4cc(OC)ccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YENXKLVAOKNFPF-JGYGMODGSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CCN3CCc4ccccc43)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PBEZDVNZFKQNCO-QWPNICRPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCc4c[nH]c5ccccc45)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +NPLFMHMNHVJCJM-OTCIDDANSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCc4c[nH]c5ccc(Cl)cc45)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZSFSRFNKVJNNEP-OTCIDDANSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCc4c[nH]c5ccc(F)cc45)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +JIZGXKFZGOPWSL-FKUHZMHOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCc4cn(C)c5ccccc45)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 5.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +VFZSAERSDGRUAO-XPAVXDIZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5ccccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +YJAZHTMURZUKNI-QWPNICRPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5cc(Cl)ccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +DVRCPYANLKEWDV-QWPNICRPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5cc(F)ccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +HSCHKLKCYWRICI-QWPNICRPSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5cc([N+](=O)[O-])ccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 gram-positive +ZFHTWYOLKQEGSZ-FKUHZMHOSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCn4ccc5cc(OC)ccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +WVDUVSAFMKIGRW-XPAVXDIZSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(Cc2ccc(-c3cn(CCN4CCc5ccccc54)nn3)cc2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +GENYDZCHPLYOIX-ZZAMJVNQSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCCc2cn(CC)nn2)[C@H](C)[C@@H](O)[C@]1(C)O chembl_34 6.5 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PUMUXGFAMXTZEC-UHFFFAOYSA-N O=C1OCC(O)=C1c1ccccc1OCc1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CMIQILDKPZAJRV-UHFFFAOYSA-N Cc1ccccc1C1=C(O)COC1=O chembl_34 6.0 [] [] ['Polyketides'] gram-negative +VJMDFARPIKAFRO-UHFFFAOYSA-N O=C1OCC(O)=C1c1ccccc1Cl chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HXFGSDBKKTYDFW-UHFFFAOYSA-N O=C1OCC(O)=C1c1ccccc1F chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BDTGRWGPYLECRW-UHFFFAOYSA-N O=C1OCC(O)=C1c1ccccc1 chembl_34 5.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +BXROHWAZZNIVNF-UHFFFAOYSA-N O=C1OCC(O)=C1c1cccc(Cl)c1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RCUATYVSYVWQMO-UHFFFAOYSA-N O=C1OCC(O)=C1c1cccc(Br)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DGBHPASBPJEKLO-UHFFFAOYSA-N Cc1cccc(C2=C(O)COC2=O)c1 chembl_34 6.0 [] [] ['Polyketides'] gram-negative +IBXUFTQDUDRXSE-UHFFFAOYSA-N O=C1OCC(O)=C1c1cccc(C(F)(F)F)c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YYZWXGWNWOWAGK-UHFFFAOYSA-N O=C1OCC(O)=C1c1cccc(OCc2ccccc2)c1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +UYPDVVUCYUYANE-UHFFFAOYSA-N O=C1OCC(O)=C1c1ccc(Cl)cc1 chembl_34 4.0 [] [] [] gram-negative +BSGAYQXKDCICFN-UHFFFAOYSA-N O=C1OCC(O)=C1c1ccc(Br)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AABKQBNCAREVSD-UHFFFAOYSA-N Cc1ccc(C2=C(O)COC2=O)cc1 chembl_34 5.0 [] [] [] gram-negative +LPCDETHBBFQOLP-UHFFFAOYSA-N O=C1OCC(O)=C1c1ccc(OCc2ccccc2)cc1 chembl_34 4.0 ['Pulvinones'] ['Diazotetronic acids and derivatives'] ['Shikimates and Phenylpropanoids'] gram-negative +OLTOJSITAUVGKL-UHFFFAOYSA-N COc1ccc(C2=C(O)COC2=O)cc1OC chembl_34 4.0 [] [] ['Polyketides'] gram-negative +XUQUCPMUBIRXIP-UHFFFAOYSA-N CCOc1ccc(C2=C(O)COC2=O)cc1OCC chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AVFIYMSJDDGDBQ-CUOATXAZSA-N C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=CC[C@H]12 chembl_34 4.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] fungi +IXVIKWJBCGMZDL-UHFFFAOYSA-N OC(CN1CCC(c2nnc(-c3ccc(C(F)(F)F)cc3)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 7.0 [] [] ['Alkaloids'] fungi +ZFONGNRCWARJKC-UHFFFAOYSA-N COc1ccc(-c2noc(C3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)n2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +WVYPSQRBGVPXOM-UHFFFAOYSA-N CCCCCC#Cc1c[nH]c(=O)nc1N chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +PVDKZDWJSVESEG-UHFFFAOYSA-N CCCCCCCCC#Cc1c[nH]c(=O)nc1N chembl_34 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +CNPAWZCDSBOVSF-UHFFFAOYSA-N Nc1nc(=O)[nH]cc1C#Cc1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ZBCKJIJBDNZHRJ-FTPOTTDRSA-N CN(C)c1ccc(/C=N/NC(=N)N)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +GDAONOZZOJTSID-NKPNRJPBSA-N Cl.N=C(N)N/N=C/c1ccccc1F chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +DABRNNBYDFAQIB-NKPNRJPBSA-N Cl.NC(N)=N/N=C/c1cccc(F)c1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YUXVRBXORZGVRC-NKPNRJPBSA-N Cl.N=C(N)N/N=C/c1ccc(F)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +JVYSPIAJJZIYGP-NKPNRJPBSA-N Cl.N=C(N)N/N=C/c1ccccc1Cl chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +WYLCUDROENNCBE-NKPNRJPBSA-N Cl.N=C(N)N/N=C/c1cccc(Cl)c1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +MYGZIWITMJYYMP-NKPNRJPBSA-N Cl.N=C(N)N/N=C/c1ccc(Cl)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +XWTMACVBCUKXFY-GAYQJXMFSA-N Cl.NC(N)=N/N=C/c1ccc(Cl)c(Cl)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +ZUKFEARIYIWCHH-NKPNRJPBSA-N Cl.NC(N)=N/N=C/c1ccccc1Br chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +NNMCKCCLJQECOG-NKPNRJPBSA-N Cl.NC(N)=N/N=C/c1cccc(Br)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XNKKJANWQCOMRW-NKPNRJPBSA-N Cl.N=C(N)N/N=C/c1ccc(Br)cc1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +NDPMCFASTANMCB-HMXKFKBXSA-N Cl.N=C(N)N/N=C/c1ccccc1O chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +MYGIITYIQHSNTN-HMXKFKBXSA-N Cl.NC(N)=N/N=C/c1cccc(O)c1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +PXUWXAADXORNPZ-HMXKFKBXSA-N Cl.NC(N)=N/N=C/c1ccc(O)cc1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +FBVPCAFJBCBDLM-SODSUQDMSA-N Cl.NC(N)=N/N=C/c1cc(O)cc(O)c1 chembl_34 3.0 [] [] ['Alkaloids'] gram-negative +KHUFKLKHYURUKP-AQCBZIOHSA-N Cl.NC(N)=N/N=C/c1cccc(Br)c1O chembl_34 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +WPIYESBXROKYIX-WXIWBVQFSA-N COc1ccccc1/C=N/NC(=N)N.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +CVJIBDQLFUCDRK-WXIWBVQFSA-N COc1cccc(/C=N/N=C(N)N)c1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +BUUKYPDSSWWERD-WXIWBVQFSA-N COc1ccc(/C=N/NC(=N)N)cc1.Cl chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +PSHSAVHKEOGWPS-TWNLEINFSA-N Cl.N=C(N)N/N=C/c1cccc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KUPZMLHGEHATMY-TWNLEINFSA-N Cl.N=C(N)N/N=C/c1ccc2ccccc2c1 chembl_34 4.0 [] [] [] gram-negative +ZOWSXLOOOAEFET-LZMXEPDESA-N Cl.NC(N)=N/N=C/c1ccc(-c2ccccc2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +KRWUGYXMXJBFQU-FJUODKGNSA-N CC(C)c1ccc(/C=N/NC(=N)N)cc1.Cl chembl_34 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +ZWHMHPOOPIAWTE-DYMYMWKRSA-N Cl.NC(N)=N/N=C/c1cccc(OCc2ccccc2)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-negative +XUPFWCWWOMZNMK-HMXKFKBXSA-N Cl.N=C(N)N/N=C/c1ccc([N+](=O)[O-])cc1 chembl_34 4.0 gram-negative +LBKKCHQWAVBATP-UHFFFAOYSA-N O=C(CCc1ccc2ccc3cccc4ccc1c2c34)OCC1COCCOCCOCCOCCOCCO1 chembl_34 5.0 [] [] [] fungi +XCBXYKVKPYGITD-UHFFFAOYSA-N O=C(OCC1COCCOCCOCCOCCOCCO1)c1cccc(-c2ccc(Br)cc2)c1 chembl_34 5.0 [] [] [] gram-positive +HSIUJGALJOPWRE-UHFFFAOYSA-N O=C(OCC1COCCOCCOCCOCCOCCO1)c1c2ccccc2cc2ccccc12 chembl_34 5.0 [] [] [] gram-positive +WATUJGKARGUASW-RMKNXTFCSA-N O=C(/C=C/c1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +RLLNUXUFCDMKKT-RMKNXTFCSA-N O=C(/C=C/c1ccccc1)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F chembl_34 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +KHBOLQYSWZJVBE-UHFFFAOYSA-N COc1cc(NC(C)CCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc2c1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +VUQCHOGXZNSPHL-UHFFFAOYSA-N Brc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 4.5 [] [] [] fungi +HYWGQRLBCZQWCL-UHFFFAOYSA-N Clc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 chembl_34 4.0 [] [] [] fungi +SDTQDQIKFJGXBO-UHFFFAOYSA-N COc1cc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc(OC)c1OC chembl_34 4.0 [] [] ['Alkaloids'] fungi +IHSQDMJPNGOVJE-UHFFFAOYSA-N Oc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 chembl_34 4.0 [] [] [] fungi +PIGMETUNMWJSOJ-UHFFFAOYSA-N Oc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +RSZKAZYYNGLASB-UHFFFAOYSA-N Fc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +OJSCMOXGLFCGOP-UHFFFAOYSA-N CSc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PGAQIBWBXCUPSR-UHFFFAOYSA-N N#Cc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LLWKVIQZPCOWGB-UHFFFAOYSA-N O=C(O)c1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +NLJGMWRVYYOBNF-UHFFFAOYSA-N O=[N+]([O-])c1ccc2c(-c3ccccc3)cc(-c3ccccc3)nc2c1 chembl_34 4.0 fungi +XEWPIPBVGWGTJN-UHFFFAOYSA-N FC(F)(F)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)c2cc1Cl chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IBAJUZQTJRHQKS-UHFFFAOYSA-N COc1cc2nc(-c3ccccc3)cc(-c3ccccc3)c2c(OC)c1OC chembl_34 4.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +VQVXFWLQBQAHCH-UHFFFAOYSA-N COc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +IRLUCVNFRHXAEP-UHFFFAOYSA-N Brc1ccc2nc(C3CCCCC3)cc(-c3ccccc3)c2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BAEDYGRRXHCRJZ-UHFFFAOYSA-N Brc1ccc2nc(-c3ccco3)cc(-c3ccccc3)c2c1 chembl_34 4.0 [] [] [] fungi +SGCNKRHHAMCTLN-UHFFFAOYSA-N Fc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 chembl_34 5.0 [] [] [] fungi +POROLJAOZJHHGN-UHFFFAOYSA-N Cc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 chembl_34 5.0 [] [] [] fungi +ITWNFOGGHGEXEE-UHFFFAOYSA-N Oc1ccc2c(-c3ccccc3)cc(-c3ccccc3)nc2c1 chembl_34 5.0 [] [] [] fungi +LXGCTGNEHPKAOP-UHFFFAOYSA-N O=[N+]([O-])c1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 4.0 fungi +XCMQPCUBUUDXPS-UHFFFAOYSA-N FC(F)(F)c1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +PNBHNKBOEHRMPV-UHFFFAOYSA-N Clc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +ZPWMNJIWPJWUPI-UHFFFAOYSA-N CC(C)(C)c1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +XLVFQJVRDOZWSY-UHFFFAOYSA-N c1ccc(-c2cc(-c3ccccc3)c3c4c(ccc3n2)OCO4)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HXIOXHSMQWWNRR-UHFFFAOYSA-N CCNC(=O)C1C(=O)ON(C(=O)c2ccc(N3CCOCC3)c(F)c2)C1C1CCCCC1 chembl_34 4.0 [] [] ['Alkaloids'] gram-positive +NFNLWYITIFWGCG-FWSOMWAYSA-N Cc1ccc2cc(/C=C3\CN(C)C/C(=C\c4cc5ccc(C)cc5nc4Cl)C3=O)c(Cl)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +DVTYQOZSEZCOPX-CLVAPQHMSA-N COc1ccc2cc(/C=C3\CN(C)C/C(=C\c4cc5ccc(OC)cc5nc4Cl)C3=O)c(Cl)nc2c1 chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +BSVZAQKONXSOND-GCBPPVMSSA-N CN1C/C(=C\c2cc3cc(Cl)ccc3nc2Cl)C(=O)/C(=C/c2cc3cc(Cl)ccc3nc2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +MTAVMGUBAHZNMK-GCBPPVMSSA-N CN1C/C(=C\c2cc3cc(F)ccc3nc2Cl)C(=O)/C(=C/c2cc3cc(F)ccc3nc2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +OXJFNFCZYPCYQZ-FWSOMWAYSA-N Cc1cccc2cc(/C=C3\CN(C)C/C(=C\c4cc5cccc(C)c5nc4Cl)C3=O)c(Cl)nc12 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +KTWCLCMVWDLOKA-ZIOPAAQOSA-N CN1C/C(=C\c2cc3ccccc3nc2Cl)C(=O)/C(=C/c2cc3ccccc3nc2Cl)C1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RXLMWAOEFGJJLW-ZEELXFFVSA-N O=C1/C(=C/c2cc3cc(F)ccc3nc2Cl)CNC/C1=C\c1cc2cc(F)ccc2nc1Cl chembl_34 5.5 [] [] ['Alkaloids'] acid-fast +WURAHGQAMSDLHD-ZEELXFFVSA-N O=C1/C(=C/c2cc3cc(Cl)ccc3nc2Cl)CNC/C1=C\c1cc2cc(Cl)ccc2nc1Cl chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +LGCSDKMYCSBMAK-LQGKIZFRSA-N COc1ccc2nc(Cl)c(/C=C3\CNC/C(=C\c4cc5cc(OC)ccc5nc4Cl)C3=O)cc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +XNSBBPUCFWDNLL-LQGKIZFRSA-N COc1ccc2cc(/C=C3\CNC/C(=C\c4cc5ccc(OC)cc5nc4Cl)C3=O)c(Cl)nc2c1 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +OUNVRIZXZBYMOL-XHQRYOPUSA-N Cc1ccc2cc(/C=C3\CNC/C(=C\c4cc5ccc(C)cc5nc4Cl)C3=O)c(Cl)nc2c1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +QLEJNAVSAZTNOM-XHQRYOPUSA-N Cc1cccc2cc(/C=C3\CNC/C(=C\c4cc5cccc(C)c5nc4Cl)C3=O)c(Cl)nc12 chembl_34 6.0 [] [] ['Alkaloids'] acid-fast +LRKJHPNSPAPDJR-AYKLPDECSA-N O=C1/C(=C/c2cc3ccccc3nc2Cl)CNC/C1=C\c1cc2ccccc2nc1Cl chembl_34 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] acid-fast +YHUWCZGNNNANHM-DVHMWJAFSA-N CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COC1=C(c3ccccc3Cl)C(=O)OC1)O[C@H]2n1cnc2c(N)ncnc21 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +QRDRQEFVHBUWQC-DVHMWJAFSA-N CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COC1=C(c3cccc(Cl)c3)C(=O)OC1)O[C@H]2n1cnc2c(N)ncnc21 chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +KKJOVPAWZGDRNX-DVHMWJAFSA-N CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COC1=C(c3ccc(Cl)cc3)C(=O)OC1)O[C@H]2n1cnc2c(N)ncnc21 chembl_34 4.0 5.0 [] [] ['Alkaloids'] gram-negative +JYBUWIJTZSGKIY-DVHMWJAFSA-N CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COC1=C(c3ccc(Br)cc3)C(=O)OC1)O[C@H]2n1cnc2c(N)ncnc21 chembl_34 4.0 [] [] [] gram-negative +OUSAZPXJSNKSBW-DVHMWJAFSA-N CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COC1=C(c3ccc(Cl)c(Cl)c3)C(=O)OC1)O[C@H]2n1cnc2c(N)ncnc21 chembl_34 4.0 4.0 [] [] [] gram-positive +VWFQDISYPDIYNH-DVHMWJAFSA-N CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COC1=C(c3cccc(F)c3)C(=O)OC1)O[C@H]2n1cnc2c(N)ncnc21 chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +MXPLAWNZKRYUGG-CNZTYRRKSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)COC2=C(c3ccc(Cl)cc3Cl)C(=O)OC2)[C@@H](O)[C@H]1O chembl_34 4.0 4.5 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +INQYPPNTQFAWRC-CNZTYRRKSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)COC2=C(c3ccccc3Cl)C(=O)OC2)[C@@H](O)[C@H]1O chembl_34 5.0 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +ZENOKQNRSYHDPZ-CNZTYRRKSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)COC2=C(c3cccc(Cl)c3)C(=O)OC2)[C@@H](O)[C@H]1O chembl_34 6.0 6.5 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +DRYFHELEGHNXPR-CNZTYRRKSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)COC2=C(c3ccc(Cl)cc3)C(=O)OC2)[C@@H](O)[C@H]1O chembl_34 5.0 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +CRQGNHMACZYLOU-CNZTYRRKSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)COC2=C(c3ccc(Br)cc3)C(=O)OC2)[C@@H](O)[C@H]1O chembl_34 4.0 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +PTFMNLPRMPUYOU-CNZTYRRKSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)COC2=C(c3ccc(Cl)c(Cl)c3)C(=O)OC2)[C@@H](O)[C@H]1O chembl_34 5.0 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +CCAWOMDRQJAWPY-CNZTYRRKSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)COC2=C(c3cccc(F)c3)C(=O)OC2)[C@@H](O)[C@H]1O chembl_34 5.0 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +IQDSFNJLTFGMKM-CNZTYRRKSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)COC2=C(c3ccc(F)cc3)C(=O)OC2)[C@@H](O)[C@H]1O chembl_34 4.0 4.0 [] [] [] gram-positive +XMYSWKRCWQNXCR-DVHMWJAFSA-N CC1(C)O[C@@H]2[C@H](O1)[C@@H](CNC(=O)COC1=C(c3ccc(Cl)cc3Cl)C(=O)OC1)O[C@H]2n1cnc2c(N)ncnc21 chembl_34 4.0 [] [] [] gram-negative +KMDJTHSSASRYFL-NYYWCZLTSA-N O=C(/C=C/c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1ccc(Cl)cc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KDVSRPGREUXYCW-NYYWCZLTSA-N O=C(/C=C/c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1ccc(Br)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +USJXOUQFTMXFGK-LFYBBSHMSA-N COc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc1 chembl_34 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +QSBXBWLYHBWPAZ-KPKJPENVSA-N Cc1ccc(C(=O)/C=C/c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc1 chembl_34 4.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PQJVRNDSBUKZTQ-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(C)cc2)CC1c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +TYNCVGNRDMKGEE-UHFFFAOYSA-N CC(=O)N1N=C(c2ccccc2)CC1c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MARTWVLNZCOXQK-UHFFFAOYSA-N O=CN1N=C(c2ccc(Cl)cc2)CC1c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +MLRIGTWXIHMPHF-UHFFFAOYSA-N O=CN1N=C(c2ccc(Br)cc2)CC1c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +UWBGAGZWYBBRDV-UHFFFAOYSA-N COc1cc(C2=NN(c3ccccc3)C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)C2)cc(OC)c1OC chembl_34 4.0 [] [] ['Alkaloids'] fungi +RPDKVOIQWXNDQO-UHFFFAOYSA-N Clc1ccc2c(Nc3cccc(C4CC(c5ccccc5)=NN4c4ccccc4)c3)ccnc2c1 chembl_34 4.0 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +LYWPTKBJTQTVQG-FMIVXFBMSA-N O=C(/C=C/c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +RGANZTLIDKZTBH-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +DNJAQCMNVWQXMN-UHFFFAOYSA-N CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BBHYVONOUNAPFH-UHFFFAOYSA-N COc1ccc(C2=NN(C(C)=O)C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)C2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +ZLLDSJJEXNKQDK-UHFFFAOYSA-N COc1ccc(C2=NN(C=O)C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)C2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MTOJAZGUNUMVNA-UHFFFAOYSA-N Cc1ccc(C2=NN(C=O)C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)C2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +RQDIYZSUZGJGKC-UHFFFAOYSA-N O=CN1N=C(c2ccccc2)CC1c1cccc(Nc2ccnc3cc(Cl)ccc23)c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +BCKOSXVFIHBBQZ-UHFFFAOYSA-N Clc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)C2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +MJJMDZHUOSOPGJ-UHFFFAOYSA-N COc1ccc(C2=NN(c3ccc(Cl)cc3)C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)C2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +CTDWARRKDRQDRH-UHFFFAOYSA-N Clc1ccc(N2N=C(c3ccccc3)CC2c2cccc(Nc3ccnc4cc(Cl)ccc34)c2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +LTEPHUDXIPSBPI-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2cccc(Cl)c2)cn1 chembl_34 8.0 fungi +OSKJLJVGLZVQHE-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2cccc(F)c2)cn1 chembl_34 8.0 fungi +ANIFUWJMURQOHV-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)cn1 chembl_34 8.0 fungi +VKXSUDZZGJSCOW-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(Cl)cc2)cn1 chembl_34 8.0 fungi +GZZPVZNGVLQEPO-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)cn1 chembl_34 7.0 fungi +MVPREMYBSOQZME-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cn1 chembl_34 7.0 fungi +LLWANKSWBQUOSR-UHFFFAOYSA-N CNC(=O)c1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1 chembl_34 8.0 fungi +MUFIZFKTQCJAHE-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(F)cc3)cc2)cn1 chembl_34 7.0 fungi +WZYWBDICRHDRIN-UHFFFAOYSA-N OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(CC(F)F)cc3)cc2)cn1 chembl_34 7.5 fungi +UDGASIIGNCBLSI-UHFFFAOYSA-N N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1 chembl_34 8.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +CFHDQUXMGJZESZ-UHFFFAOYSA-N N#Cc1cccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)c1 chembl_34 8.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +OKIDGSJJTARKGB-UHFFFAOYSA-N N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1F chembl_34 8.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +CSZRZUSTHKBQEX-UHFFFAOYSA-N N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)c(F)c1 chembl_34 7.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +QGGPBLYNUKQPLU-UHFFFAOYSA-N N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(Cl)cc4F)nc3)cc2)cc1 chembl_34 8.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XKAFONUTLHIEEK-UHFFFAOYSA-N N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4cc(F)ccc4F)nc3)cc2)cc1 chembl_34 8.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LNCHEVPRNGQIQM-UHFFFAOYSA-N N#Cc1ccc(OCc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1 chembl_34 8.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +SCSHBEROSVMMGX-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCC(=O)NO)CC4)cc3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +DTXGOEIYJUXQHG-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCC(=O)NO)CC4)cc3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YUNJSGFFIOHCFR-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCC(=O)NO)CC4)cc3)n2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +QJRBRLFSXAZASV-UHFFFAOYSA-N N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NO)CC4)cc3)n2)cc1 chembl_34 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +XZFBYBMWWNANIK-LZWSPWQCSA-N N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1 chembl_34 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +JLPAUANRCPVAJC-UHFFFAOYSA-N N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1 chembl_34 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LDXHVMJUDUJYMQ-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NO)CC4)cc3)n2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +LUTGPKYBTPTJKM-SYZQJQIISA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1 chembl_34 5.5 [] [] [] fungi +LRLGKFPDGBTGTR-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +PRRBYAHHMORAEN-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCC(=O)NO)CC4)cc3)n2)cc1 chembl_34 5.5 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +VRIACVNCRMFMHQ-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCCCCC(=O)NO)CC4)cc3)n2)cc1 chembl_34 5.5 [] ['Ornithine alkaloids'] ['Alkaloids'] fungi +FEWZFWICBIRTLY-UHFFFAOYSA-N O=C(NO)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 chembl_34 5.5 [] [] ['Alkaloids'] fungi +URCROICJDBFHOG-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccccc5N)CC4)cc3)n2)cc1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +JLTGPSBJTIVBBH-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1 chembl_34 4.5 [] [] ['Alkaloids'] fungi +PSOWSYKLORQYEO-UHFFFAOYSA-N Nc1ccccc1NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +YUQFJWYELUHKAL-UHFFFAOYSA-N N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccccc5N)CC4)cc3)n2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +ZVHNDZWQTBEVRY-UHFFFAOYSA-N N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 chembl_34 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +LPJBAKRTUJODDH-UHFFFAOYSA-N CCc1cccc(C)c1NS(=O)(=O)c1nc2nc(C)cc(C3CC3)n2n1 chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XHHHAYIMZQTNNY-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1 chembl_34 6.0 acid-fast +UEJKODAOZKUXMJ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1 chembl_34 5.0 acid-fast +XUPMNSGMXNWXJN-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1 chembl_34 6.0 acid-fast +FWZMTWRLUMFTNQ-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1 chembl_34 5.0 acid-fast +DNXNPMDUDGUXOB-UHFFFAOYSA-N Clc1ccc2c(N3CCNCC3)ccnc2c1 chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +BMFUPPPARMYTME-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCCN1CCCC1 chembl_34 5.0 acid-fast +GCKSRDSHWHYFIS-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCN1CCCC1 chembl_34 5.0 acid-fast +ZBHUUVPXGHOWNP-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCN1CCCC1 chembl_34 5.0 acid-fast +MDYHEYRGYDMPNS-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCCN1CCCCC1 chembl_34 4.0 acid-fast +BXCGITGCKMMMME-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCN1CCCCC1 chembl_34 5.0 acid-fast +XVKNPRSOXNFHSF-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCN1CCOCC1 chembl_34 5.0 acid-fast +IRBMLBQMXCFRBM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCN1CCOCC1 chembl_34 5.0 acid-fast +HZSUYBJEZLRYSF-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCCCBr chembl_34 5.0 acid-fast +KYZWYVAWXDNYAM-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCCBr chembl_34 5.0 acid-fast +UPBKUNIVGACQOS-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCCBr chembl_34 5.0 acid-fast +DNVDOVBGOIYYHT-UHFFFAOYSA-N Cc1ncc([N+](=O)[O-])n1CCCBr chembl_34 5.0 acid-fast +XUNAMIMEFBAPQR-JCSUNJAGSA-N COC(=O)C[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC chembl_34 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KWKRAZXMOCFDLV-QOAIORFZSA-N COC(=O)[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)O chembl_34 4.5 4.0 [] ['Cyclic polyketides'] ['Polyketides'] gram-positive +TTYBYBJJSTXHTB-LFYKOTBASA-N CCC(C)[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC chembl_34 4.5 4.0 [] [] [] gram-positive +RLXULYUEDXVBKK-BNXPMYBGSA-N COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O chembl_34 4.0 4.0 gram-positive +JFWYGUSXCOSAMK-IZZDOVSWSA-N COC(=O)C(NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC chembl_34 4.0 4.0 [] [] [] gram-positive +VRHMJTZACMLTFM-ZVHZXABRSA-N COC(=O)C(CCCCNC(=N)N[N+](=O)[O-])NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)CCN)NC(=O)C(NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)O chembl_34 4.0 4.0 gram-positive +ZRVCFAAWOQRSMK-LPYMAVHISA-N COC(=O)C(NC(=O)C(CCCCNC(=O)CN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)O chembl_34 4.0 4.0 gram-positive +UTAGHHZAAFWNGK-YDZHTSKRSA-N COC(=O)C(NC(=O)C(CCCCNC(=O)CCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)O chembl_34 4.0 4.0 gram-positive +QYRLSMGUZOLLIP-WEVVVXLNSA-N C=C(C)CC(O)c1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +HUSAXWHGIRMZEC-RYCQFORDSA-N CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccc(O)cc3)c3c(c2O)[C@@H]2Oc4c(Cc5c(O)c(O)c(O)c(C(C)=O)c5O)c(O)c(C(=O)/C=C/c5ccc(O)cc5)c5c4[C@H](CC(C)(C)O5)[C@H]2C(C)(C)O3)c1O chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +PFCOYBFWHGUMKB-CEFVDNRUSA-N C[C@@H]1CN2c3c(cc4c(N5CCSC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 8.0 [] [] ['Alkaloids'] gram-negative +VKPFEBWUNOHCOZ-ILMIYZIASA-N C[C@@H]1CN2c3c(cc4c(N5C[C@H](C)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 chembl_34 7.0 [] [] ['Alkaloids'] gram-negative +HFZITXBUTWITPT-YWVKMMECSA-N C[n+]1ccn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)n1 chembl_34 7.0 gram-negative +XEUIJZSFKASMIJ-HBBZWIBTSA-N CC(=O)NCCS[C@@H]1CC(=O)[C@H](O)CC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O chembl_34 4.5 4.0 ['Cytochalasan alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SGLVXEWYFDWOQB-NNTLABGTSA-N COC(=O)[C@H](O)CS[C@@H]1CC(=O)[C@H](O)CC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O chembl_34 5.0 4.0 ['Cytochalasan alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +CALDJHNJUKKIHM-WUKIBJISSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCOC(=O)Nc3cccc(C)c3)C(=O)O[C@]12C chembl_34 7.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +BUBQHBUVMMUHBQ-UOJYHNQLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(c3cnc4ccccc4c3)S(=O)(=O)c3ccc(C)cc3)C(=O)O[C@]12C chembl_34 6.0 5.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZDNIMFVUNVMGBL-UOJYHNQLSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3ccccc3)c3cnc4ccccc4c3)C(=O)O[C@]12C chembl_34 7.0 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +AHZPCTJNJSFVHS-UHFFFAOYSA-N O=c1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncn(CCCCN3CCOCC3)c12 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +DEGSGBKTODESHH-UHFFFAOYSA-N O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCN3CCOCC3)c12 chembl_34 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +YGOXKKQINVFEEW-VDOJVPBCSA-N C[C@H]1C[C@@]2(C[C@](C)(O)C3=C[C@@H](O)[C@@]4(C)C5=C(C(=O)[C@H](O2)[C@]34C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC5=O)OC1=O chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DBCOZDMIVDWFEY-OROJTPHBSA-N C/C(=C\[C@@H]1C[C@H](C)C(=O)O1)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DBCOZDMIVDWFEY-PMTMIFSDSA-N C/C(=C\[C@H]1C[C@H](C)C(=O)O1)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DBCOZDMIVDWFEY-XIKBMZRYSA-N C/C(=C\[C@@H]1C[C@H](C)C(=O)O1)[C@H]1C[C@@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132 chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DBCOZDMIVDWFEY-JPELUSTASA-N C/C(=C\[C@H]1C[C@H](C)C(=O)O1)[C@H]1C[C@@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132 chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +CSKGXFUFBCYWJL-SGGANXMVSA-N C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C/[C@H]4C[C@H](C)C(=O)O4)C[C@H](O)[C@]23C)[C@@]1(C)CCC(=O)O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +CSKGXFUFBCYWJL-HKLUPHJKSA-N C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C/[C@H]4C[C@H](C)C(=O)O4)C[C@@H](O)[C@]23C)[C@@]1(C)CCC(=O)O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +XMYLZWSISVUIGW-GWSUZXMJSA-N C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C/[C@H]4C[C@H](C)C(=O)O4)C[C@H](O)[C@]23C)[C@@]1(C)CCC(=O)OC chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +PEGUBVVGNSOOBD-FBQVYEJMSA-N C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +FOKGULQDAMDMHZ-VTOTWIFMSA-N C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +AWDXEDPZZFRKNY-VTOTWIFMSA-N C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC(=O)[C@]12C chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +FGUBEKCWBCCEIB-RFJFPQKBSA-N C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)[C@]34O[C@@H]3C[C@H]3C(C)(C)C(=O)CC[C@]3(C)C4=CC(=O)[C@]12C chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +LZUGLYPIDYYQJP-CARMLNLTSA-N C[C@@H](CC(=O)C[C@](C)(O)C1=CC(=O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]23O[C@H]3C[C@H]2C(C)(C)C(=O)CC[C@]12C)C(=O)O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +RGIUMOMRONDUDR-PSJCQMAFSA-N C[C@@H](CC(=O)C[C@](C)(O)C1=CC(=O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]23O[C@H]3C[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)C(=O)O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DYPIHYCSZZORMA-ULANQGOESA-N C[C@@H](CC(=O)C[C@](C)(O)C1=C[C@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]23O[C@H]3C[C@H]2C(C)(C)C(=O)CC[C@]12C)C(=O)O chembl_34 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +DYPIHYCSZZORMA-JTKYDWSHSA-N C[C@@H](CC(=O)C[C@](C)(O)C1=C[C@@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]23O[C@H]3C[C@H]2C(C)(C)C(=O)CC[C@]12C)C(=O)O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +AJWHGXHFEQATTC-SGZQBHBWSA-N C[C@@H](CC(=O)C[C@](C)(O)C1=C[C@@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]23O[C@H]3C[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)C(=O)O chembl_34 5.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] fungi +QTJRJEPSSNWTEU-UHFFFAOYSA-N Brc1ccc(CNCCc2c[nH]c3ccccc23)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NJBOOOMGSPXXEY-UHFFFAOYSA-N Brc1cccc(CNCCc2c[nH]c3ccccc23)c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QFHXYQKTLIINHH-UHFFFAOYSA-N Brc1ccccc1CNCCc1c[nH]c2ccccc12 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VRHMOCLINRGJOD-UHFFFAOYSA-N Clc1ccc(CNCCc2c[nH]c3ccccc23)cc1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +QWXWNQKFHDHYQE-UHFFFAOYSA-N c1ccc2cc(CNCCc3c[nH]c4ccccc34)ccc2c1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +NTJSXZMZJOFXBE-UHFFFAOYSA-N c1ccc(Oc2ccc(CNCCc3c[nH]c4ccccc34)cc2)cc1 chembl_34 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +HXFLQBANGDSGQG-RMKNXTFCSA-N C(=C/c1ccccc1)\CNCCc1c[nH]c2ccccc12 chembl_34 4.0 [] [] [] fungi +TYTXPTDMAYMPCH-UHFFFAOYSA-N c1ccc2c(CCNCc3ccc(CNCCc4c[nH]c5ccccc45)cc3)c[nH]c2c1 chembl_34 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +VJMPLXPIDRMPMX-APNJTCTJSA-N C=C1CCC[C@]2(C)CC[C@@]3(O)[C@@H]([C@@H](C(C)C)CC[C@@H]3C)[C@H]12 chembl_34 4.0 ['Gersemiane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FVJBINJBNWYDNN-DEXCEPPTSA-N C/C(=N\NC(=N)N)c1ccc(-c2ccc(/C(C)=N/NC(=N)N)s2)cc1.Cl.Cl chembl_34 6.0 [] [] ['Alkaloids'] fungi +AACXTFHISFIINW-TZVQTJODSA-N Cl.Cl.N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/NC(=N)N)o2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SWNANIJUQCHKMF-UZBKFMMMSA-N Cl.Cl.N=C(N)N/N=C/c1ccc(-c2cnc(-c3ccc(/C=N/NC(=N)N)cc3)s2)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XVKCRJSPRDVQRV-YQPAWSTBSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CC3C(=O)N(c4ccccc4)C3c3ccccc3)[C@H]2SC1.[Na+] chembl_34 6.0 gram-positive +MYWKVSOVOJTKDM-VNYQNSIXSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC3C(=O)N(c4ccccc4)C3c3ccccc3)[C@H]2SC1.[Na+] chembl_34 7.0 gram-positive +LGXOAEIOABDOPI-UMOBPLIFSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCCCCCC3C(=O)N(c4ccccc4)C3c3ccccc3)[C@H]2SC1.[Na+] chembl_34 7.0 gram-positive +FKFRVAPMOCZWNE-QXAWGEQWSA-M COc1ccc(N2C(=O)C(CCCCCC(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@H]34)C2c2ccccc2)cc1.[Na+] chembl_34 6.0 gram-positive +PLFAHXNSACKWMD-ZHRXAMFDSA-M CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC3C(=O)N(c4ccc(C)c(C)c4)C3c3ccccc3)[C@H]2SC1.[Na+] chembl_34 6.0 gram-positive +DSHIXGMPASAECG-VNYQNSIXSA-M COc1ccc(N2C(=O)C(CC(=O)N[C@@H]3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CS[C@H]34)C2c2ccc([N+](=O)[O-])cc2)cc1.[Na+] chembl_34 5.0 gram-positive +MPLPRSQSTUWJDA-UHFFFAOYSA-N O=C1CCC(NNc2ccccc2)N1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +WDPHOQBHMKIZBT-UHFFFAOYSA-N O=C1CCC(NNc2cc(F)ccc2F)N1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CBCLVCDEABPSEN-UHFFFAOYSA-N O=C1CCC(NNc2ccc(C(F)(F)F)cc2)N1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +XELLLUZCMBCAPA-UHFFFAOYSA-N CN(NC1CCC(=O)N1)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CZMLTVRPKMOMOX-UQDQQJHMSA-N O=C1CC[C@@H](C(=O)N/N=C/c2ccc(Br)cc2)N1 chembl_34 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +TXJHJEFPMWLGPS-JLATVTFTSA-N O=C1CC[C@@H](C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)N1 chembl_34 4.0 fungi +LJRNKDRUZNJZNU-PBJWJZLWSA-N O=C1CC[C@@H](C(=O)N/N=C/c2ccccc2[N+](=O)[O-])N1 chembl_34 4.0 fungi +PVGNOTGBDOLJRA-KYJZABPNSA-N Cc1ccc(/C=N/NC(=O)[C@@H]2CCC(=O)N2)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +ZDHLILQYSMAPPP-UQDQQJHMSA-N O=C1CC[C@@H](C(=O)N/N=C/c2ccc(Cl)cc2)N1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +VJVUQMNETVCWKL-PBJWJZLWSA-N O=C1CC[C@@H](C(=O)N/N=C/c2ccccc2O)N1 chembl_34 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] fungi +BWVUVXYADJGDSD-JFEKIERCSA-N O=C1CC[C@@H](C(=O)N/N=C/c2c(Cl)cccc2Cl)N1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] fungi +YVQDMVRLOBNAAU-GBYSLYJZSA-N O=C1CC[C@@H](C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)N1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +IJKRXNXPKJYOQN-RQTLQMQPSA-N O=C1CC[C@@H](C(=O)N/N=C/c2ccc(Cl)nc2)N1 chembl_34 4.0 [] [] ['Alkaloids'] fungi +YGRGPJVLDRHCIN-UHFFFAOYSA-N O=c1[nH]cc(C#Cc2ccccc2)c(=O)[nH]1 chembl_34 5.0 acid-fast +GNZQSJOVDGWTLE-UHFFFAOYSA-N C[Si](C)(C)C#Cc1c[nH]c(=O)[nH]c1=O chembl_34 4.0 [] [] ['Alkaloids'] acid-fast +CINIARSUWRNCQV-UHFFFAOYSA-N O=c1[nH]cc(C#CC2CC2)c(=O)[nH]1 chembl_34 5.0 acid-fast +WWTQDMFFXMSIPZ-UHFFFAOYSA-N O=c1[nH]cc(C#CC2CCCCC2)c(=O)[nH]1 chembl_34 6.0 acid-fast +MQKIEFIEOBIZEL-UHFFFAOYSA-N O=c1[nH]cc(C#CC(O)c2ccccc2)c(=O)[nH]1 chembl_34 6.0 acid-fast +YEFAYVNQPIXISW-IXYNUQLISA-N O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#Cc1ccccc1 chembl_34 5.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +FSQCFXOHKHVTPV-HKUMRIAESA-N CCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O chembl_34 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +QDCWQSVTLDWHNM-PRULPYPASA-N O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#CC1CC1 chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +VBIYCGVPQXCYLG-IXYNUQLISA-N O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#CC1CCCCC1 chembl_34 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +GOLLDRRBVOHAOB-GKXSTHLISA-N O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#CC(O)c1ccccc1 chembl_34 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +MIAASKULIRSWTB-BHHNFVLOSA-N CC(C)[C@H]1CC(=O)[C@]23[C@@H]4C=C(CO)C[C@@H](O)[C@@H]4[C@@]2(C)CC[C@]13C chembl_34 5.0 4.0 ['Verrucosane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WVISPAPYWRUURB-RWBFQGGISA-N C[C@H](CO)[C@H]1CC(=O)C23[C@@H]4C=C(CO)CC[C@@H]4[C@@]2(C)CC[C@]13C chembl_34 5.0 4.0 ['Cyathane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FCPVYOBCFFNJFS-LHBOABKTSA-M CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)[O-].[Na+] chembl_34 6.0 6.0 gram-positive +JXKYUXXRAJKNAS-UHFFFAOYSA-N CN(CC#CC#CC(C)(C)C)c1cccc2c1OCC(=O)N2 chembl_34 4.0 fungi +WXTZVXBCRXOFQN-WXQOIDJRSA-N CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2ccc1cc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O chembl_34 7.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +VLDBUFWWRZKREX-UHFFFAOYSA-N CN(CC(=O)Nc1ccncc1)C(=O)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FOVUXDMGKMUPMC-UHFFFAOYSA-N CN(CC(=O)Nc1cccnc1)C(=O)c1cccc2ccccc12 chembl_34 7.0 [] [] ['Alkaloids'] fungi +YMYSCBQSSNBHQS-UHFFFAOYSA-N CN(CC(=O)NCc1ccncc1)C(=O)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +GLMRBVIEIZZHCS-UHFFFAOYSA-N CN(CC(=O)NCc1cccnc1)C(=O)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RBTDWVMVXKJLGW-UHFFFAOYSA-N CN(CC(=O)Nc1ccncc1)C(=O)c1ccc2ccccc2c1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +AECVQTYGIPPDOD-UHFFFAOYSA-N CN(CC(=O)Nc1cccnc1)C(=O)c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UVCROKPQSTYXSQ-UHFFFAOYSA-N CN(CC(=O)NCc1ccncc1)C(=O)c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +VHLTYAMCAQIQCZ-UHFFFAOYSA-N CN(CC(=O)NCc1cccnc1)C(=O)c1ccc2ccccc2c1 chembl_34 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WJKFPPKXQOYOPR-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)NC1CCCCC1)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PWGGFCDIYLARIZ-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)NC1CCCC1)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UQKDTWHLGPDOAL-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)NCc1ccccc1)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CXOFVHCPNSTERL-UHFFFAOYSA-N Cc1ccc(NC(=O)C(Cn2ccnc2)NC(=O)c2cccc3ccccc23)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PRIHZTDBAUZWFK-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)NCc1ccncc1)c1cccc2ccccc12 chembl_34 6.5 [] [] ['Alkaloids'] fungi +FRQAJRMPVGXPDE-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)NC1CCCCC1)c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +FCWFZMCKIWPTDW-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)NC1CCCC1)c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ROURTJUVFJQKBM-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)NCc1ccccc1)c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YIYITNWIRFBQOG-UHFFFAOYSA-N Cc1ccc(NC(=O)C(Cn2ccnc2)NC(=O)c2ccc3ccccc3c2)cc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +YBJCPUMABWWZKT-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)NCc1ccncc1)c1ccc2ccccc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +MDHNSDYLMFSMSN-UHFFFAOYSA-N O=C(CNC(=O)c1cccc2ccccc12)NC(Cn1ccnc1)C(=O)c1ccccc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +DKPPUYRWTXDJIE-UHFFFAOYSA-N CC(NC(=O)c1cccc2ccccc12)C(=O)NC(Cn1ccnc1)C(=O)c1ccccc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +PSAUNDOUOWPCQV-UHFFFAOYSA-N CC(C)C(NC(=O)c1cccc2ccccc12)C(=O)NC(Cn1ccnc1)C(=O)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MQEFYQBIGJIWBI-UHFFFAOYSA-N O=C(CNC(=O)c1ccc2ccccc2c1)NC(Cn1ccnc1)C(=O)c1ccccc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +LILQLSUNSOLVCX-UHFFFAOYSA-N CC(NC(=O)c1ccc2ccccc2c1)C(=O)NC(Cn1ccnc1)C(=O)c1ccccc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +UVHOICBDNQOWTO-UHFFFAOYSA-N CC(C)C(NC(=O)c1ccc2ccccc2c1)C(=O)NC(Cn1ccnc1)C(=O)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CNJHAPMELCZABR-UHFFFAOYSA-N CN(CC(=O)NC(Cn1ccnc1)C(=O)c1ccccc1)C(=O)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OSBXSWPTVVAOLJ-UHFFFAOYSA-N CN(CC(=O)NC(Cn1ccnc1)C(=O)c1ccccc1)C(=O)c1ccc2ccccc2c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +JTHQHHWLKQEXMP-UHFFFAOYSA-N CC(C)=CCc1cc(C(=O)O)cc2c1OC(C)(C)CC2=O chembl_34 4.0 ['Merohemiterpenoids', 'Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +FPZIGSOUARQTKW-IVZQSRNASA-N CC(C)=CCc1cc(C(=O)O[C@H](C)[C@@](C)(O)C(=O)O)cc(CC=C(C)C)c1O chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +JJBLPNUBNKBYMD-VAMGGRTRSA-N CC(C)=CCc1cc(C(=O)O[C@@H]2CC(C(=O)O)=C[C@@H](O)[C@H]2O)cc2c1OC(C)(C)C=C2 chembl_34 4.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +LSVOBJIOONAGLU-UHFFFAOYSA-N CC(C)=CCc1cc(C(=O)O)cc(CC=C(C)C)c1O chembl_34 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +XARKMPGLVZWUBR-UHFFFAOYSA-N C=C(C)C(O)Cc1cc(C(=O)O)cc(CC=C(C)C)c1O chembl_34 4.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +ZJPNOGWBMZOBFI-UHFFFAOYSA-N C=C(C)C(O)Cc1cc(C(=O)O)cc2c1OC(C)(C)C=C2 chembl_34 4.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +MCQWYGYDCGLCJD-UHFFFAOYSA-N CC(C)=CCc1cc(C(=O)O)cc2c1OC(C)(C)C=C2 chembl_34 5.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-positive +LOIRMAYNUWFRGI-DNOSRLHDSA-N CC(C)/C=C/C/C=C\c1ccccc1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H]1COC(=O)[C@H]([C@H](C)C(=O)O)NC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC1=O chembl_34 4.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] acid-fast +ZFUYOSHZUCOHBV-KCYZZUKISA-N Cc1c(C#Cc2ccccc2)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 6.0 acid-fast +XXVRZJASZZPSEV-DNRKLUKYSA-N CC#Cc1c(C)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O chembl_34 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +AZLIHPVEIWBZKF-PRULPYPASA-N CCC#Cc1c(C)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O chembl_34 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +CVGAIVVBLDWUDF-RGCMKSIDSA-N CCCCC#Cc1c(C)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O chembl_34 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] acid-fast +WAOWCVZDOVVGRH-RGCMKSIDSA-N Cc1c(C#CCC(C)C)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 acid-fast +BBPCKEHAIAVZTE-HKUMRIAESA-N Cc1c(C#CC2CC2)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 6.0 acid-fast +ZUSMSECTOTVCGO-KCYZZUKISA-N Cc1c(C#CC2CCCCC2)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 5.0 acid-fast +KGKXXZJSGMKRGP-ACTDOOQJSA-N Cc1c(C#CC(O)c2ccccc2)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O chembl_34 6.0 acid-fast +FVWJYYTZTCVBKE-ROUWMTJPSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34, spark 3.5 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +HSUFGRNDTDKASR-MBSHBNTHSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc8[nH]ccc8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 3.5 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +JCWOBIINIIIZTD-MBSHBNTHSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc8cc[nH]c8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 4.0 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +WMFPXSAAFKGDEW-JKSHRDJASA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(Cl)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 3.5 4.5 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +RFNPZBPEUSTEIE-JDMHCBMBSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +DALIFNQGETXUAC-JDMHCBMBSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc8[nH]ccc8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ZBIKZWWARRAAKU-JDMHCBMBSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc8cc[nH]c8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 4.0 4.5 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +MFELGXXVSHQQHD-CTRMNHBPSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 chembl_34 4.0 3.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +MVMWIJMMJOGXPC-CXAHALKTSA-N COc1ccc2[nH]cc(CCn3nnc4c3C(C)(C)[C@@H]3CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]65C)[C@@]3(C)C4)c2c1 chembl_34 4.0 3.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +OZXMJUSGUUBKJM-KODZDQQCSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.5 3.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ZMHNXSIWQBGZLF-KODZDQQCSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc8[nH]ccc8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +RWDLNVWZZSROOD-KODZDQQCSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc8cc[nH]c8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CZTODLSQKDVKCS-CYOJNKNFSA-N C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 chembl_34 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +BUFNTXCDXLYZPM-PIJVCFPOSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(F)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +VOVZRICZAWHCEE-GSPZZDFNSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(OC)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +HLLCCXXQEBLPPH-UCPOCXBJSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccc(OC)cc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 3.0 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +WIIFSSYBZBESET-PMYJUQEUSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 3.0 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +HUUQEZPUQHVMOU-ZIWDJFEISA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 chembl_34 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +TUFQUHLCJRIGMK-UHFFFAOYSA-N Cc1c(O)c(=O)ccn1CCCc1ccccc1.Cl chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FOHNXURGFDSZBD-UHFFFAOYSA-N Cc1c(O)c(=O)ccn1CCCCc1ccccc1.Cl chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +KJMNGTRYPMHNOA-UHFFFAOYSA-N Cc1c(O)c(=O)ccn1CCCCNC(=O)C(C)c1ccc(CC(C)C)cc1 chembl_34 5.0 [] [] [] fungi +KVJOAYXNXNSQKX-UHFFFAOYSA-N Cc1c(O)c(=O)ccn1CCCCNC(=O)Cc1ccc(CC(C)C)cc1 chembl_34 5.0 [] [] [] fungi +TZXKOCQBRNJULO-UHFFFAOYSA-N Cc1c(O)c(=O)ccn1C chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +FVPJYZGOZPPXRG-CMDGGOBGSA-N NC(=O)/C=C/c1cccc2ccccc12 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +PARLOZNGHNIMPW-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NCc1ccccc1 chembl_34 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] fungi +ZLLVVHREDVPPQX-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NC(C(=O)Nc1ccncc1)c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UWOJEWIVCSCQTM-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NC(Cn1ccnc1)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MZOKBPMOCFTSLW-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NCC(=O)c1ccccc1 chembl_34 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XADLKVOJSKKFQX-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NC(Cn1ccnc1)C(=O)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +SIQNDVJAORFUAA-FOCLMDBBSA-N O=C(/C=C/c1cccc2ccccc12)NC(C(=O)Nc1cccnc1)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VIFXEEXNOSVQIQ-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NC(C(=O)NCc1ccncc1)c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FHDUDOLSTDJTAI-FOCLMDBBSA-N O=C(/C=C/c1cccc2ccccc12)NC(C(=O)NCc1cccnc1)c1ccccc1 chembl_34 6.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] fungi +GJIHCDAGPMCBDJ-ACCUITESSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(C(=O)Nc1ccncc1)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +KLTSHPBMFJYZKJ-FYWRMAATSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(C(=O)Nc1cccnc1)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +IMMQYGJAGMWZHB-ACCUITESSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(C(=O)NCc1ccncc1)c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +WMONGRWDIVVMJH-FYWRMAATSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(C(=O)NCc1cccnc1)c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FHECMRUBZFXERM-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NC(Cn1cncn1)c1ccccc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +OVKIBPRCLXNBSZ-ACCUITESSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(Cn1ccnc1)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KIHGLHHJBMVELQ-ACCUITESSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(Cn1cncn1)c1ccccc1 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +GWGFOSZBLUMZPW-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)c1ccccc1)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QGSVJJTWTMXKDZ-UHFFFAOYSA-N O=C(NC(Cn1cncn1)c1ccccc1)c1cccc2ccccc12 chembl_34 7.0 [] [] [] fungi +ATSCUNNYXDHQGS-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)c1ccccc1)c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NBAXIPCXKREJAZ-UHFFFAOYSA-N O=C(NC(Cn1cncn1)c1ccccc1)c1ccc2ccccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +DWWRRJSYVOAAPB-BUHFOSPRSA-N O=C(/C=C/c1cccc2ccccc12)NC(Cn1cncn1)C(=O)c1ccccc1 chembl_34 6.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +VFKWTCFPNOKFII-ACCUITESSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(Cn1ccnc1)C(=O)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LXBBOGPPOSZAOZ-ACCUITESSA-N O=C(/C=C/c1ccc2ccccc2c1)NC(Cn1cncn1)C(=O)c1ccccc1 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +JNJOMDDIPRNDDS-UHFFFAOYSA-N O=C(NC(Cn1ccnc1)C(=O)c1ccccc1)c1cccc2ccccc12 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QLACFWCJMCHOIT-UHFFFAOYSA-N O=C(NC(Cn1cncn1)C(=O)c1ccccc1)c1cccc2ccccc12 chembl_34 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +AGGHZGFMLOMHTF-UHFFFAOYSA-N O=C(NC(Cn1cncn1)C(=O)c1ccccc1)c1ccc2ccccc2c1 chembl_34 6.5 [] [] [] fungi +UCCNUSKFDWSPKB-ICSRJNTNSA-N CCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 5.0 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +VWMQXLDFDFLRJV-UPVQGACJSA-N CCCCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 5.0 6.0 [] [] ['Alkaloids'] gram-negative +GCNURSOQDPGXRE-GMAHTHKFSA-N CCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN chembl_34 6.0 5.5 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KFBJCLFEQABVEJ-GMAHTHKFSA-N CCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1 chembl_34 5.0 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JYYQDEYWKHYZHZ-ZCYQVOJMSA-N CCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNc1ncccn1 chembl_34 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +YYGGRAOEFCKLMV-PMACEKPBSA-N CCCCCCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 5.0 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +ZZNRERRQSHXHPT-PMACEKPBSA-N CCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 5.0 4.5 [] [] ['Amino acids and Peptides'] gram-positive +FPQHZNPNYNDOQX-UNMCSNQZSA-N CCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N chembl_34 5.0 5.5 [] [] ['Alkaloids'] gram-negative +PYBLBIPOCABMBL-GMAHTHKFSA-N CCCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NMZXACYXNPGVMY-AWEZNQCLSA-N CCCCCCCCNC(=O)CNC(=O)[C@@H](N)CCCCN chembl_34 6.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +CXOZQLYLMZLSMZ-MHZLTWQESA-N CCCCCCCCc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c(OCCc2c[nH]c3ccccc23)c1 chembl_34 5.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +CQKVKWAWEIHUPB-DEOSSOPVSA-N CCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CCCCN)C(=O)OC)c(OCc2ccccc2)c1 chembl_34 4.5 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +JZHUHZAOINWXRY-MHZLTWQESA-N CCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CCCCN)C(=O)OC)c(OCCc2c[nH]c3ccccc23)c1 chembl_34 4.5 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +IGPLRSHUMOVPOM-HKBQPEDESA-N CCCCCCC(=O)N(Cc1ccccc1)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)OC)c(OCc2ccccc2)c1 chembl_34 5.0 4.5 [] [] ['Alkaloids'] gram-positive +OUIVGOHSTPLMDW-UMSFTDKQSA-N CCCCCCC(=O)N(Cc1ccccc1)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)OC)c(OCCc2c[nH]c3ccccc23)c1 chembl_34 5.0 5.0 [] [] ['Amino acids and Peptides'] gram-positive +OAWBYJQHQGEWME-QNGWXLTQSA-N CCCCCCC(=O)N(CCc1c[nH]c2ccccc12)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)OC)c(OCCc2c[nH]c3ccccc23)c1 chembl_34 4.5 5.0 [] [] [] gram-negative +XGJIDRXZSAPNSI-DQEYMECFSA-N CCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OC(C)(C)C chembl_34 5.0 5.0 ['Lipopeptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-positive +YCIIUTYYIGKLTE-ZEQRLZLVSA-N CCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O chembl_34 5.0 4.5 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +YQSCRYMEHZONBK-VWLOTQADSA-N CCCCCCCCNC(=O)c1ccc(NC(=O)[C@@H](N)CCCNC(=N)N)c(OCCc2c[nH]c3ccccc23)c1 chembl_34 5.0 [] [] ['Alkaloids'] gram-positive +ZABWNNGCLQQWAY-UHFFFAOYSA-N COc1cc(C2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c([N+](=O)[O-])cc1OC chembl_34 5.0 4.0 gram-negative +ZSVBOWDUTFYTKH-UHFFFAOYSA-N O=C1OCC2=C1C(c1cc3c(cc1[N+](=O)[O-])COC3)c1cc3c(cc1N2)OCO3 chembl_34 5.0 gram-negative +PIRYPMYRLUFSNG-UHFFFAOYSA-N COC1OC(=O)C(Br)=C1n1cnc2cc(C)c(C)cc21 chembl_34 5.0 [] ['Aromatic polyketides'] ['Polyketides'] gram-negative +DHMTWIOHTRWNLX-UHFFFAOYSA-N O=C1OC2C(=C1Cl)N2Cc1ccccc1 chembl_34 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FFJHVCSTCUPZJW-ORCRQEGFSA-N NC1=CC(=O)O/C1=C/C=O chembl_34 4.0 4.0 4.0 [] [] [] fungi +ZKOUDJOBLXKNGP-MGPUTAFESA-N COC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +GZWPTECPQJCVOD-OXJNMPFZSA-N COC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OCNSZAISXFTBEG-IFXJQAMLSA-N COC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YRRCEBOJVGFREY-IFXJQAMLSA-N COC(=O)[C@@H](Cn1cncn1)NC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] [] fungi +FXLLAUBQAHMOEN-HNAYVOBHSA-N COC(=O)[C@@H](Cn1cncn1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] fungi +JFFAEUZTIVSGIH-SCLBCKFNSA-N COC(=O)[C@@H](Cn1cncn1)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 chembl_34 7.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +MWCGODAEMWHBLR-HTAPYJJXSA-N CC(C)OC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +UNHMUDWQTPMHSX-PGRDOPGGSA-N CC(C)OC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] [] fungi +BLQJUVONQKHQDR-HRAATJIYSA-N COc1ccc2cc([C@H](C)C(=O)N[C@H](Cn3ccnc3)C(=O)OC(C)C)ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +GGGHVHOILOEGOH-HRAATJIYSA-N CC(C)OC(=O)[C@@H](Cn1cncn1)NC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] [] fungi +YZZFMPHREKDPSY-LAUBAEHRSA-N CC(C)OC(=O)[C@@H](Cn1cncn1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 chembl_34 5.5 [] [] ['Amino acids and Peptides'] fungi +RRLBKIDOPUMNKO-MGPUTAFESA-N COc1ccc2cc([C@H](C)C(=O)N[C@H](Cn3cncn3)C(=O)OC(C)C)ccc2c1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] fungi +RBVZOZNKURHTLS-HTAPYJJXSA-N CC(C)NC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CXBJLXHCMPTESY-PGRDOPGGSA-N CC(C)NC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Amino acids and Peptides'] fungi +PSYRPTBOBZVFOM-HRAATJIYSA-N COc1ccc2cc([C@H](C)C(=O)N[C@H](Cn3ccnc3)C(=O)NC(C)C)ccc2c1 chembl_34 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +ZEVGMFWHQRQHCT-UQBPGWFLSA-N C[C@H](C(=O)N[C@H](Cn1ccnc1)C(=O)NC1CCCCC1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KQBXPXYEHULCBH-NBGIEHNGSA-N C[C@H](C(=O)N[C@H](Cn1ccnc1)C(=O)NC1CCCCC1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] [] fungi +SSFKAQUHDBFKBH-MHECFPHRSA-N COc1ccc2cc([C@H](C)C(=O)N[C@H](Cn3ccnc3)C(=O)NC3CCCCC3)ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +ZCPALMMAJCYFBW-UBDBMELISA-N C[C@H](C(=O)NC(Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LOZOWEVLHLMDHJ-JINQPTGOSA-N C[C@H](C(=O)NC(Cn1ccnc1)C(=O)c1ccccc1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QXKSSJXYHZOCLU-VEXWJQHLSA-N COc1ccc2cc([C@H](C)C(=O)NC(Cn3ccnc3)C(=O)c3ccccc3)ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +AINYJVAYWBCMBF-VEXWJQHLSA-N C[C@H](C(=O)NC(Cn1cncn1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] [] fungi +SWPXVKFHYNBADG-XGLRFROISA-N C[C@H](C(=O)NC(Cn1cncn1)C(=O)c1ccccc1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +UKHZKXGHBNXWOD-NVHKAFQKSA-N COc1ccc2cc([C@H](C)C(=O)NC(Cn3cncn3)C(=O)c3ccccc3)ccc2c1 chembl_34 6.0 [] [] [] fungi +CMWTZPSULFXXJA-VIFPVBQESA-N COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 chembl_34 6.0 [] [] [] fungi +DFPMSGMNTNDNHN-ZPHOTFPESA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O chembl_34 2.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UHQFYJUZCYPBMW-OROAEPSRSA-N O=c1oc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 chembl_34 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LDDXIQUQWMEXLN-QGZVFWFLSA-N O=C(N[C@H](Cc1ccccc1)Cn1ccnc1)c1cccc2c1OCCO2 chembl_34 6.0 [] [] ['Alkaloids'] fungi +STLQPLHCQAAICG-INIZCTEOSA-N CC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)Nc1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XUNUNSWVWIEXKP-ZDUSSCGKSA-N CCOC(=O)[C@@H](NC(=O)c1cccc2c1OCCO2)C(C)C chembl_34 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] fungi +BQPPLGSFXWELGW-UHFFFAOYSA-N O=C(NCCc1ccccc1)c1cccc2c1OCCO2 chembl_34 5.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] fungi +XAMGBNNMFUKBFG-UNMCSNQZSA-N CC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)N[C@@H](Cn1ccnc1)c1ccccc1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +ZWRRTJWIQSHPCP-MRXNPFEDSA-N O=C(N[C@H](Cc1ccccc1)Cn1cncn1)c1cccc2c1OCCO2 chembl_34 6.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] fungi +JJNZPLZCDDZOAJ-KRWDZBQOSA-N O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1cccc2c1OCCO2 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OIVJHESUASZSFC-INIZCTEOSA-N O=C(N[C@@H](Cn1cncn1)c1ccccc1)c1cccc2c1OCCO2 chembl_34 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +CVBPKLBCGXXREG-GOSISDBHSA-N O=C(N[C@H](Cc1ccccc1)Cn1ccnc1)c1ccc2c(c1)OCCO2 chembl_34 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +JUYPFUNGEZREPN-QGZVFWFLSA-N O=C(N[C@H](Cc1ccccc1)Cn1cncn1)c1ccc2c(c1)OCCO2 chembl_34 6.0 [] [] ['Alkaloids'] fungi +KZMIFOBAAVCEHV-KRWDZBQOSA-N O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1ccc2c(c1)OCCO2 chembl_34 7.0 [] [] ['Alkaloids'] fungi +AMDQIUBYCFBMSM-INIZCTEOSA-N O=C(N[C@@H](Cn1cncn1)c1ccccc1)c1ccc2c(c1)OCCO2 chembl_34 6.0 [] [] [] fungi +DOYJIOLGTHXXIN-INIZCTEOSA-N CC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)Nc1cccnc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +QGMXXWOVSHKUKZ-RUINGEJQSA-N CCC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)Nc1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +XFAHCUDBWSJPKF-RUINGEJQSA-N CCC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)Nc1cccnc1 chembl_34 6.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +FYVVCBBHVQKINQ-KRWDZBQOSA-N CC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccncc1 chembl_34 6.0 [] ['Peptide alkaloids'] ['Alkaloids'] fungi +FOLPEKCAVASCEI-KRWDZBQOSA-N CC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NZTLAKLMVYEKRS-UWBLVGDVSA-N CCC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccncc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +WWKVSACYJRTFEX-UWBLVGDVSA-N CCC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1cccnc1 chembl_34 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NCYYUPQAOFTNFI-FPOVZHCZSA-N CC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)N[C@@H](Cn1cncn1)c1ccccc1 chembl_34 6.0 [] [] [] fungi +RAGDCAACYDJHCY-BUQVANKGSA-N CCC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)N[C@@H](Cn1ccnc1)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SLNBTAOOHUJVTA-FYQYPFLCSA-N CCC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)N[C@@H](Cn1cncn1)c1ccccc1 chembl_34 7.0 [] [] [] fungi +HLMXTDIKELSJGW-REWPJTCUSA-N CC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](Cn1ccnc1)c1ccccc1 chembl_34 6.5 [] [] ['Alkaloids'] fungi +JMLRMZDNDXOROX-UGKGYDQZSA-N CC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](Cn1cncn1)c1ccccc1 chembl_34 7.0 [] [] [] fungi +HOCBQZVSVLKHOM-ZCAYSAGXSA-N CCC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](Cn1ccnc1)c1ccccc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +PTPSUUATTLRQSD-FOLYQGEWSA-N CCC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](Cn1cncn1)c1ccccc1 chembl_34 7.0 [] [] [] fungi +BASZDNQGXRGCGF-XUKUGLGCSA-N CC[C@H](C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C(=O)C(CO)=C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)[C@@H](C)CC chembl_34 5.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UHMCSMQRMBWZTC-YKDGFEPKSA-N CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C chembl_34 4.5 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +TZFPEXWJYSHZNS-KLPFCAMQSA-N CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C chembl_34 4.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +JXRHQRCPZQCZSZ-ASGOHMCFSA-N CCCCC/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C chembl_34 4.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +KYFJIEVANFXJFD-LEVDAJMHSA-N CC/C=C\C/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C)CC)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C chembl_34 4.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +PSGAPHBVGGCVMS-JATFIIRASA-N CC[C@H](C)C(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C chembl_34 5.0 ['Tetracyclic diterpenoids', 'Tigliane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] fungi +UVDDFTZLVFIQFL-VOTSOKGWSA-N O=C(/C=C/c1ccccc1)NO chembl_34 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +FHKODKLQSIWYMG-OWOJBTEDSA-N O=C(/C=C/c1ccncc1)NO chembl_34 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +LAOJAJJYEJRIHJ-TYYBGVCCSA-N Cl.O=C(/C=C/c1ccncc1)NO chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +BQDLTSGIXOYYHY-QPJJXVBHSA-N COc1ccc(/C=C/C(=O)NO)cc1 chembl_34 4.5 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +SCPSOYBREZOKTD-ZZXKWVIFSA-N O=C(/C=C/c1ccc(F)cc1)NO chembl_34 4.5 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +CVOBQOFHEDTLFR-SNAWJCMRSA-N O=C(/C=C/c1cccc(F)c1)NO chembl_34 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +ABKAFUZUCJSIKV-ZZXKWVIFSA-N O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ZVIMSCZOBKKEIT-SNAWJCMRSA-N O=C(/C=C/c1cccc(C(F)(F)F)c1)NO chembl_34 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +YMXJQEHWXZULBO-DHZHZOJOSA-N O=C(/C=C/c1ccc(-c2ccccc2)cc1)NO chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +HYBGBWAPFWWJRE-UHFFFAOYSA-N O=C(CCc1ccccc1)NO chembl_34 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] acid-fast +FFBLNIGUJWIHQA-KBXRYBNXSA-N O=C(/C=C/C=C/c1ccccc1)NO chembl_34 5.0 [] [] [] acid-fast +OYEIBBQYWUQYHY-ZPUQHVIOSA-N O=C(/C=C/C=C/c1ccncc1)NO chembl_34 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +RWHZBIAGDCFKJU-ZUVMSYQZSA-N COc1ccc(/C=C/C=C/C(=O)NO)cc1 chembl_34 4.5 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +PCRNUMAGCGNZPP-ZPUQHVIOSA-N O=C(/C=C/C=C/c1ccc(F)cc1)NO chembl_34 5.0 [] [] [] acid-fast +YHNSIUVXOYDGGV-BQJQTIKASA-N O=C(/C=C/C=C/c1cccc(F)c1)NO chembl_34 5.0 [] [] [] acid-fast +XFUWDVHHEAZFJK-BQJQTIKASA-N O=C(/C=C/C=C/c1cccc(C(F)(F)F)c1)NO chembl_34 4.5 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +SFUHFEWPABFQHV-KZZDLZNXSA-N CCCCCCCOc1ccc(/C=C/C=C/C(=O)NO)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +FNBDJLFMCAIWSZ-HZOWPXDZSA-N CCCCCCCCc1ccc(/C=C/C=C/C(=O)NO)cc1 chembl_34 4.0 [] [] ['Polyketides'] acid-fast +RUOIVVPQQMLFFQ-ZZXKWVIFSA-N NNC(=O)/C=C/c1ccc(F)cc1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +JJHMXDSPWBQQBR-SNAWJCMRSA-N NNC(=O)/C=C/c1cccc(F)c1 chembl_34 4.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +DGUXGBQRBYBUOV-DHZHZOJOSA-N NNC(=O)/C=C/c1ccc(-c2ccccc2)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YYCAGIVHHMKNLJ-ZUVMSYQZSA-N COc1ccc(/C=C/C=C/C(=O)NN)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +AJCMMDTZQGZMQK-ZPUQHVIOSA-N NNC(=O)/C=C/C=C/c1ccc(F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +VEYOLODFMFKOLW-JOWSBRCASA-N CCCCCCCCCc1ccc(/C=C/C=C/C(=O)NN)cc1 chembl_34 4.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +YHMMSZXEGXLWGA-XVYDYJIPSA-N CCCCCCONC(=O)/C=C/C=C/c1ccc(F)cc1 chembl_34 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +UDLRPENPNPAXLV-CDJQDVQCSA-N CCCCCC(=O)ONC(=O)/C=C/C=C/c1ccc(OC)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +JBHPSBHZKZIPDW-KQQUZDAGSA-N CCCCCC(=O)ONC(=O)/C=C/C=C/c1ccc(F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NBQJYELIZSSVQN-XOKGJFMYSA-N CCCC(=O)ONC(=O)/C=C/C=C/c1ccc(F)cc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NLLXJSBRLFSPPC-WGDLNXRISA-N CCCCCCCCCC(=O)ONC(=O)/C=C/C=C/c1ccc(F)cc1 chembl_34 5.0 [] [] [] acid-fast +GWNLDPKWPUIAQX-QHKWOANTSA-N CCCCCC(=O)ONC(=O)/C=C/C=C/c1ccccc1 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +ANYQCULAYZJYDS-KQQUZDAGSA-N CCCCCC(=O)ONC(=O)/C=C/C=C/c1ccncc1 chembl_34 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] acid-fast +QHWVMNSLVXNFQK-FMIVXFBMSA-N CCCCCC(=O)ONC(=O)/C=C/c1ccc(OC)cc1 chembl_34 4.5 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +XHJOFDFIOZFBGM-VAWYXSNFSA-N CCCCCC(=O)ONC(=O)/C=C/c1ccccc1 chembl_34 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +FMHMUFAAHFSUQH-DUXPYHPUSA-N O=C(/C=C/c1ccc2c(c1)OCO2)NO chembl_34 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +GLNXHFZLZVVJIX-ZPUQHVIOSA-N O=C(/C=C/C=C/c1ccc(C(F)(F)F)cc1)NO chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +YEBLMGKMZGBPGO-YDFGWWAZSA-N CCCCOc1ccc(/C=C/C=C/C(=O)NO)cc1 chembl_34 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] acid-fast +SLXURUFEDCUSLP-ZZXKWVIFSA-N NNC(=O)/C=C/c1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +RPLUEQXMRUMIHM-SNAWJCMRSA-N NNC(=O)/C=C/c1cccc(C(F)(F)F)c1 chembl_34 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] acid-fast +SQVLVLKRQUIHRK-ZPUQHVIOSA-N NNC(=O)/C=C/C=C/c1ccc(C(F)(F)F)cc1 chembl_34 5.0 [] [] ['Alkaloids'] acid-fast +ISDRFTNMIKXILW-KZZDLZNXSA-N CCCCCCCOc1ccc(/C=C/C=C/C(=O)NN)cc1 chembl_34 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] acid-fast +VGKDLMBJGBXTGI-SJCJKPOMSA-N CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 chembl_34 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +ZARZBTBMGXXGGC-UHFFFAOYSA-N Cl.Clc1ccc(C2CCC(NCCC3CCOCC3)c3ccsc32)cc1Cl chembl_34 6.0 [] [] ['Alkaloids'] fungi +UDZVCJITJNDSEF-UHFFFAOYSA-N CCNC(=O)c1noc(-c2cc(-c3ccc(C)cc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 chembl_34 6.5 [] [] [] fungi +NXKMGZQHSJXXMR-UHFFFAOYSA-N CNC(=O)c1noc(-c2cc(-c3ccc(C)cc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 chembl_34 5.5 [] [] [] fungi +SJAYGUSQNXAXNP-ACHIHNKUSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)C(=O)CCN chembl_34 5.0 ['Lipopeptides', 'N-acyl amines'] ['Oligopeptides', 'Fatty amides'] ['Amino acids and Peptides', 'Fatty acids'] fungi +BEFLHWKFRZPQGG-CONSDPRKSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)C(=O)CN chembl_34 5.0 ['Lipopeptides', 'N-acyl amines'] ['Oligopeptides', 'Fatty amides'] ['Amino acids and Peptides', 'Fatty acids'] fungi +HNAJRYOTJRIUTN-HEVIKAOCSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)C(=O)CCN chembl_34 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +DSXULTRCFHTEIS-VGEHLDEISA-N CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)C(=O)CCN chembl_34 5.0 [] [] ['Alkaloids'] fungi +ZNTVQLYTHZKKRD-CONSDPRKSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)CN(CC(N)=O)C(=O)CCN chembl_34 6.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] fungi +ROPNVEBUXSKZCY-OXHOPNEESA-N NC(=O)[C@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O chembl_34 4.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] acid-fast +TWEXFMKOAOBDMR-RCELOXIMSA-N O=C(N[C@H]1CCCCNC1=O)C1=C[C@H](O)[C@H](O)[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O1 chembl_34 4.0 [] [] [] acid-fast +IARSIGVCBWHSIU-UBDBMELISA-N C[C@H](C(=O)OC(Cn1ccnc1)c1ccc(F)cc1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +CDKGMARHPWOGRO-CPFIQGLUSA-N C[C@H](C(=O)OC(Cn1ccnc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WSRHCGAPLOMJJL-KEJDIYNNSA-N COc1ccc2cc([C@H](C)C(=O)OC(Cn3ccnc3)c3ccc(F)cc3)ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +LCPXQIYKIRTVQS-SIPIWMQHSA-N C[C@H](C(=O)OC(Cn1ccnc1)c1ccc(F)cc1)c1ccc(CC2CCCC2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +WJOXZNFIAJUVIR-NVHKAFQKSA-N C[C@H](C(=O)OC(Cn1cnnn1)c1ccc(F)cc1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] [] fungi +XHUFDCJKMIFASJ-GZWBLTSWSA-N C[C@H](C(=O)OC(Cn1cnnn1)c1ccc(F)cc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] [] fungi +CPYGCCAXLSHOBZ-UEDXYCIISA-N COc1ccc2cc([C@H](C)C(=O)OC(Cn3cnnn3)c3ccc(F)cc3)ccc2c1 chembl_34 6.0 [] [] [] fungi +QFWWBUPAFUYGRE-LIEIEOFGSA-N C[C@H](C(=O)OC(Cn1cnnn1)c1ccc(F)cc1)c1ccc(CC2CCCC2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +NZLFBEVJLMPRPB-NVHKAFQKSA-N C[C@H](C(=O)OC(Cn1cnnn1)c1ccc(Cl)cc1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] [] fungi +FRFLNYOGYXCXJY-GZWBLTSWSA-N C[C@H](C(=O)OC(Cn1cnnn1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] [] fungi +WUOUHGIKCUOQLJ-UEDXYCIISA-N COc1ccc2cc([C@H](C)C(=O)OC(Cn3cnnn3)c3ccc(Cl)cc3)ccc2c1 chembl_34 6.0 [] [] [] fungi +PNXQKHKZYMTWCA-LIEIEOFGSA-N C[C@H](C(=O)OC(Cn1cnnn1)c1ccc(Cl)cc1)c1ccc(CC2CCCC2=O)cc1 chembl_34 6.0 [] [] [] fungi +LJCOIGKRXQOBTF-NBGIEHNGSA-N C[C@H](C(=O)N[C@H](Cn1ccnc1)c1ccccc1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RLBQWZGHYWOBAQ-UQBPGWFLSA-N C[C@H](C(=O)N[C@H](Cn1ccnc1)c1ccccc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RWGPIZWPXRNGAH-MHECFPHRSA-N COc1ccc2cc([C@H](C)C(=O)N[C@H](Cn3ccnc3)c3ccccc3)ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +SIPCZJCIMSOMBJ-CRZGKLGHSA-N C[C@H](C(=O)N[C@H](Cn1ccnc1)c1ccccc1)c1ccc(CC2CCCC2=O)cc1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QVFLRZSSQMWLTE-YADARESESA-N C[C@H](C(=O)N[C@H](Cn1cncn1)c1ccccc1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RDMWFBWJUIRUGK-MHECFPHRSA-N C[C@H](C(=O)N[C@H](Cn1cncn1)c1ccccc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +OQKXNGVVLUJOBL-GAJHUEQPSA-N COc1ccc2cc([C@H](C)C(=O)N[C@H](Cn3cncn3)c3ccccc3)ccc2c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +HFCPIBLOMTWZOV-WUVXKSLISA-N C[C@H](C(=O)N[C@H](Cn1cncn1)c1ccccc1)c1ccc(CC2CCCC2=O)cc1 chembl_34 6.0 [] [] [] fungi +USIDVQAWGVUDSJ-TYKNXJODSA-N C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(F)cc1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +GXNMUIAYFGAATC-CQHAJPFMSA-N C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 7.0 [] [] ['Alkaloids'] fungi +ZGHRJUWUIKAGSE-JDEXWRGDSA-N COc1ccc2cc([C@H](C)C(=O)N(C)CC(O)(Cn3ccnc3)c3ccc(F)cc3)ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +HWEVKDMLTMGYRF-TYKNXJODSA-N C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +JWWRFFTYPAHLAB-CQHAJPFMSA-N C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +RFYLVVLMTKLKEI-JDEXWRGDSA-N COc1ccc2cc([C@H](C)C(=O)N(C)CC(O)(Cn3ccnc3)c3ccc(Cl)cc3)ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +MTQACUMKCYNEBR-OORIHMLWSA-N C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1cccc(C(=O)c2ccccc2)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +QZNPTWOJFZGKJX-ZAFBDEJNSA-N C[C@H](C(=O)N(C)CC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)c(F)c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +XDDJVGAIFNCUBG-HSYKDVHTSA-N COc1ccc2cc([C@H](C)C(=O)N(C)CC(O)(Cn3ccnc3)c3ccc(Cl)cc3Cl)ccc2c1 chembl_34 6.0 [] [] ['Alkaloids'] fungi +YCLRMXDGBRPENX-ZTJYIHJESA-N CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4nc(N)ccc43)CS[C@H]12)c1nsc(N)n1 chembl_34 5.0 gram-positive +SGAWOGXMMPSZPB-UHFFFAOYSA-N CC1=C(C=O)C(C)(C)CC=C1 chembl_34 6.0 ['Apocarotenoids (β-)'] ['Apocarotenoids'] ['Terpenoids'] gram-negative +YEAKFLVADADSOY-RGVLZGJSSA-N CC1=C(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(C)(C)CC=C1 chembl_34 6.0 gram-negative +DTSKYQBTFHFYAZ-UHFFFAOYSA-N Cc1c(-c2cnc(N)c(C#N)c2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 chembl_34 7.0 gram-positive +YYIFRWLBTUAIOT-ZUYVPRDGSA-N CCCCC[C@H](CC(=O)N1N=CCC[C@H]1C(=O)N[C@H]1COC(=O)[C@@H]2CCCNN2C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC1=O)C(=O)O chembl_34 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] acid-fast +TZOSOISMCYJHQS-QIWCQHMMSA-N CC1(C)[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)C2CSC(N)=N2)CN1OS(=O)(=O)O chembl_34 4.0 [] [] ['Alkaloids'] gram-negative +YFQMTGXDPBWJPP-ONNFQVAWSA-N O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1 chembl_34 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +OCNFWUNLXNONHZ-UHFFFAOYSA-N Clc1ccc2c(Nc3ccc(C4=NN(c5ccccc5)C(c5ccc(Br)cc5)C4)cc3)ccnc2c1 chembl_34 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +NTAZXGNMVLUQIT-UHFFFAOYSA-N Clc1ccc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +AVYCHTQXMJLYHR-UHFFFAOYSA-N Clc1ccc2c(Nc3ccc(C4=NN(c5ccccc5)C(c5ccccc5)C4)cc3)ccnc2c1 chembl_34 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +HYFFQAUDJDCXDU-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2c2ccccc2)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JNJNHALNFAVGEC-UHFFFAOYSA-N COc1cc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2c2ccccc2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +KPIUBFMNRGNPDH-UHFFFAOYSA-N Cc1ccc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JNWLODKDJKYLIC-UHFFFAOYSA-N Clc1ccc(N2N=C(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)CC2c2ccc(Br)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +GYIWPNYJWOMUOL-UHFFFAOYSA-N Clc1ccc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +NUZPDSTYNBPZFG-UHFFFAOYSA-N Clc1ccc(N2N=C(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)CC2c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +UQFLNXDAQVISEP-UHFFFAOYSA-N COc1ccc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +QHGLZMFCGNUTSF-UHFFFAOYSA-N COc1cc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2c2ccc(Cl)cc2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +WNZSGMVSDNJRSH-UHFFFAOYSA-N Cc1ccc(C2CC(c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)=NN2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +RSQKCGXNGZBZKI-UHFFFAOYSA-N Clc1ccc2c(Nc3cccc(C4=NN(c5ccccc5)C(c5ccc(Br)cc5)C4)c3)ccnc2c1 chembl_34 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +XTSOLDVHCTVBPE-UHFFFAOYSA-N Clc1ccc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JLUAQLVETUAHAC-UHFFFAOYSA-N Clc1ccc2c(Nc3cccc(C4=NN(c5ccccc5)C(c5ccccc5)C4)c3)ccnc2c1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +ROSNJQLTTBEFFX-UHFFFAOYSA-N COc1ccc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2c2ccccc2)cc1 chembl_34 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +DHTWJAHHBCNMDN-UHFFFAOYSA-N COc1cc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2c2ccccc2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +ALKCHZDNLNMROA-UHFFFAOYSA-N Cc1ccc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +WMWRGYNQTMJHEZ-UHFFFAOYSA-N Clc1ccc(N2N=C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)CC2c2ccc(Br)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CHSNXAQSKPITAV-UHFFFAOYSA-N Clc1ccc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +HRDCAMWUUJSYBU-UHFFFAOYSA-N Clc1ccc(N2N=C(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)CC2c2ccccc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +BDHURAVMYGMWPM-UHFFFAOYSA-N COc1ccc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +JEJLKEDWPYMTHA-UHFFFAOYSA-N COc1cc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2c2ccc(Cl)cc2)cc(OC)c1OC chembl_34 5.0 [] [] ['Alkaloids'] fungi +IPSWDZKTQHJHLY-UHFFFAOYSA-N Cc1ccc(C2CC(c3cccc(Nc4ccnc5cc(Cl)ccc45)c3)=NN2c2ccc(Cl)cc2)cc1 chembl_34 5.0 [] [] ['Alkaloids'] fungi +CMZYDQKKDNXWKW-UHFFFAOYSA-N [H]N1C(N([H])C(OC)C(C(OC)=O)(F)C1=O)=O coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] gram-positive +CLHLOHAQAADLRA-UHFFFAOYSA-N c1c(c(cc(Cl)c1)sc2S[H])n2 coadd_03_01-02-2020 5.0 [] [] [] fungi +CTSPAMFJBXKSOY-UHFFFAOYSA-N n1ccc2c(c1)c(C)c(c3c(cccc3)n4[H])c4c2C coadd_03_01-02-2020 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +YVOFSHPIJOYKSH-FGLXEVKCSA-N O1C=CC(OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)C(O)[C@@H](C)C=CC=C(C)/C(Nc(cc(O)c(c(C(=O)[C@@]12C)c(c3C)O2)c4c3O)c4O)=O.[Na+] coadd_03_01-02-2020 7.0 gram-positive +ZYYCHNFSUYYLTP-UHFFFAOYSA-N O1C(C)C(C)C(O)C(C)C=CC=CCCC=CC=CC=CC=CC(CC(C(C(=O)O)C2O)OC(CC(O)C(O)CCC(O)CC(O)CC(O)CC1=O)C2)OC3C(O)C(N)C(O)C(C)O3 coadd_03_01-02-2020 5.0 ['Polyene macrolides'] ['Macrolides'] ['Polyketides'] fungi +BBMULGJBVDDDNI-UHFFFAOYSA-N O1C(C(CC)C(=O)C(C)C(O)C(C)CCc(c(C(O)=O)c(O)c(C)c2)c2)C(C)CC1(CC)C3CCC(CC)(O)C(C)O3 coadd_03_01-02-2020 7.0 ['Open-chain polyketides', 'Polyether ionophores'] ['Polyethers', 'Linear polyketides'] ['Polyketides'] gram-positive +ZCJHPTKRISJQTN-UHFFFAOYSA-N c1ccc(C(=O)C2=C(C(C)OC(CC(O)=O)C2)C3=O)c3c1O coadd_03_01-02-2020 7.0 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +IOMXCGDXEUDZAK-UHFFFAOYSA-N n1ccsc1N=Nc2c3c(cccc3)ccc2O coadd_03_01-02-2020 5.5 [] [] ['Alkaloids'] fungi +RHNVLFNWDGWACV-UHFFFAOYSA-N c1c(O)c(c2c3c(c(O)c(C(=O)C(C)C(C)O4)c4c3)c(O)cc2O)c5c(c(O)c6c(OC(C)C(C)C6=O)c5)c1O coadd_03_01-02-2020 5.0 ['Bisnaphthalenes'] ['Naphthalenes'] ['Polyketides'] gram-positive +KCZFREYKTLNWQR-UHFFFAOYSA-N c1(O)ccc(n([H])c(c(C)c(cc[n+](CCN2CCCCC2)c3)c3c4C)c45)c5c1.[O-]C(C)=O coadd_03_01-02-2020 5.0 fungi +VIZHKHJAJATXSR-UHFFFAOYSA-N c1c(c(ccc2)ccc1Sc(ccc(nc(N)n3)c4c3N)c4)c2.c1c(c(ccc2)ccc1Sc(ccc(nc(N)n3)c4c3N)c4)c2.CCO coadd_03_01-02-2020 7.0 5.0 [] [] ['Alkaloids'] gram-positive +JDYGVUGEKCJOSG-UHFFFAOYSA-N c1c2c(ccc1)n([H])c(N=C(/NC3=O)c4c3cccc4)n2 coadd_03_01-02-2020 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] fungi +AQXILPRHZTYRIE-UHFFFAOYSA-N C1CCC(=C(S[H])SN2C(N)(CCCC3)C3)C2=C1 coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] gram-positive +LIADJWREMDHKHQ-UHFFFAOYSA-N n1c(c(c(C=O)cc2)ccc1)c2O coadd_03_01-02-2020 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +JVICFMRAVNKDOE-UHFFFAOYSA-M [Cl-].C(/c(ccc(N(CC)CC)c1)c1)(c(ccc(N(CC)CC)c2)c2)=C(/C=CC3=[N+](CC)/CC)C=C3 coadd_03_01-02-2020 6.5 fungi +KUBNLSZSAIOAMS-UHFFFAOYSA-N c1cc(nccc2Nc3ccc(C(Nc4ccc(Nc5ccncc5)cc4)=O)cc3)c2cc1[N+](=O)[O-] coadd_03_01-02-2020 6.0 fungi +SDVVSJQTYKFAFR-UHFFFAOYSA-N N1(C)C=CC(c(cc([N+](=O)[O-])c2)c1c2)=N/c(ccc3C(Nc(ccc(c4)N=C(/C=CN5C)C=C5)c4)=O)cc3 coadd_03_01-02-2020, spark 5.0 5.0 5.0 fungi +OMDANBMKOUVKAG-UHFFFAOYSA-N c1c(OC)c(c(cc(OC)c(c(O)ccc2C(C(O)C(C)(O)C3O)OC3C)c24)c4OC5=O)c5cc1C=C coadd_03_01-02-2020 7.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FJAQNRBDVKIIKK-UHFFFAOYSA-N c1(OC(C(O)C(OC(c2[nH]c(C)cc2)=O)C(OC)C3(C)C)O3)c(Cl)c(OC(=O)C(NC(c4cc(CC=C(/C)C)c(O)cc4)=O)=C5O)c5cc1 coadd_03_01-02-2020, spark 6.5 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +GNZLUJQJDPRUTD-UHFFFAOYSA-N C1(O)C(COS(N)(=O)=O)OC(n(cn2)c(ncnc3N)c23)C1O coadd_03_01-02-2020 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +DMTZMRKTFPMXSU-UHFFFAOYSA-N c1cc(c(c(CCO)c([N+](=O)[O-])o2)c2cc3)c3cc1 coadd_03_01-02-2020, spark 6.0 5.5 gram-positive +HCNCHPUSRLRNJS-UHFFFAOYSA-N N1(C(NN=C(C)/c2nccnc2)=S)CC(CCC3C1)CC3 coadd_03_01-02-2020 6.0 [] [] ['Alkaloids'] fungi +MLKVGBZASWPPOU-UHFFFAOYSA-N Clc(ccc1)c(C=C/C(Nc(cc(c(N)cc2C)c(c3)n2)c3)=O)c1 coadd_03_01-02-2020 5.0 5.0 [] [] ['Alkaloids'] fungi +OIRQRFHZNILPAA-UHFFFAOYSA-N O=C1C(C(=O)c(c2)cccn2)Cc(cccc3)c13 coadd_03_01-02-2020, spark 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QSWZUVFMUIEHAG-UHFFFAOYSA-N c1c(C=[N+](CCO)/[O-])oc([N+](=O)[O-])c1 coadd_03_01-02-2020, spark 5.5 gram-negative +SPNKLYOUOJJHBK-UHFFFAOYSA-N c1c([N+](=O)[O-])sc(Sc(ncnc2)c2)n1 coadd_03_01-02-2020 5.0 fungi +QCDIRNSCHKOUIQ-UHFFFAOYSA-N c1c([N+](=O)[O-])n(C)c(C=C(C2)/C(c3c2ccc(OCCN(C)C)c3)=O)n1.S(O)(=O)(O)=O coadd_03_01-02-2020 5.0 gram-positive +IOJNPSPGHUEJAQ-UHFFFAOYSA-N N(=Nc1ccccn1)c(ccc(N(C)C)c2)c2 coadd_03_01-02-2020 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +PNCKVMGGVODNEF-UHFFFAOYSA-N O=C1c2c(C(C(=C1NCCc(cccc3)c3)Cl)=O)cccc2 coadd_03_01-02-2020 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] fungi +HRHKSTOGXBBQCB-UHFFFAOYSA-N O=C1C(N)=C(C)C(C2=C1C(COC(N)=O)C(OC)(C3C(C4)N3C)N24)=O coadd_03_01-02-2020, spark 7.0 5.5 ['Mitomycins'] ['Mitomycin derivatives'] ['Alkaloids'] gram-positive +UOORVXIQCDJQPV-UHFFFAOYSA-N c1cc2c(ccc(nc(N)n3)c2c3N)n1Cc4ccc(N)cc4.Cl.Cl coadd_03_01-02-2020 6.0 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +RBCHRRIVFAIGFI-RGBMRXMBSA-N [C@@H]1(O)[C@@]([C@@H](NC(=O)[C@](C)(N)[H])[C@@](C)(C(Cl)Cl)O2)(C(C2=O)=C(O)C[C@H]1O)[H] coadd_03_01-02-2020, spark 6.0 5.5 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XFVMXPHMLRAJJB-UHFFFAOYSA-N N(C(=N/N=C(/C)C)c1c2ncn1[H])=CN2[H] coadd_03_01-02-2020 5.5 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] fungi +XZOKDXWQSCIKCM-UHFFFAOYSA-N O1C(n2cc(C(N)=S)c(c(N)n3)c2nc3)C(O)C(O)C1CO coadd_03_01-02-2020 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] fungi +VZJMIYLTPATHJF-UHFFFAOYSA-N c1ccc(c(NC(c2ncccc2)=N)nc(c3ncccc3)c4)c4c1 coadd_03_01-02-2020 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +MWWSFMDVAYGXBV-FGBSZODSSA-N COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO.Cl coadd_03_01-02-2020 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +IDIIJJHBXUESQI-DFIJPDEKSA-N COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1.Cl coadd_03_01-02-2020 7.0 6.0 [] [] ['Alkaloids'] gram-positive +HSQBQRHHPNPUDH-UHFFFAOYSA-N c1(C#N)c(C)c(C)c(nc1SCC(=O)Nc2cccc(c2)NC(C)=O)C coadd_03_01-02-2020 5.0 fungi +BCFQDVYQAAFTKJ-WBSLIQCRSA-N C(F)(F)(C(F)(F)COc1ccccc1\N=C\c(cc(Br)cc2[N+](=O)[O-])c2O)C(F)(F)C(F)F coadd_03_01-02-2020 4.0 fungi +PIJRMMKIZJPCGS-ZDLGFXPLSA-N [N+](=O)([O-])c(ccc(c1\C=N/NC(=O)C(=O)NC(C)c2ccccc2)O)c1 coadd_03_01-02-2020 5.0 gram-positive +VMWLVFSXLIBHCC-WOJGMQOQSA-N c1(ccc(\C=N\NC(=O)Cc2cccc(cccc3)c23)o1)[N+](=O)[O-] coadd_03_01-02-2020 5.0 gram-positive +NZCRJKRKKOLAOJ-IIBMFGDOSA-N CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C coadd_03_01-02-2020, spark 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +ITPDYQOUSLNIHG-UHFFFAOYSA-N CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl coadd_03_01-02-2020 5.0 [] [] [] fungi +AOCCBINRVIKJHY-UHFFFAOYSA-N CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O coadd_03_01-02-2020, spark 6.0 7.0 5.0 [] [] ['Alkaloids'] gram-negative +ATGWGQFHPJUXNE-UHFFFAOYSA-N N1(CC(O)=O)C(=O)c(cc2)c(c(ccc3[N+](=O)[O-])C1=O)c3c2[N+](=O)[O-] coadd_03_01-02-2020 4.0 gram-positive +JRYIQPBHVPHOCH-RQZCQDPDSA-N N1(CNc2c(C)ccc(I)c2)C(=O)\C(\SC1=O)=C/c(cc3)ccc3C(OC)=O coadd_03_01-02-2020 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +JVHPTYWUBOQMBP-RVFAQHLVSA-N C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O.Cl coadd_03_01-02-2020 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DUVOFWWPUJSLPQ-UHFFFAOYSA-N c1(NNC(C)=O)c(Cl)c(Cl)c(c(Cl)n1)C#N coadd_03_01-02-2020 6.0 [] [] ['Alkaloids'] fungi +WDFKMLRRRCGAKS-UHFFFAOYSA-N Oc1c(Cl)cc(Cl)c2cccnc12 coadd_03_01-02-2020 6.0 [] [] ['Alkaloids'] fungi +DIMGNFSJKQPGDY-UHFFFAOYSA-N S(NCCCC(NCCCCC)=O)(=O)(=O)c(cc1)ccc1[N+](=O)[O-] coadd_03_01-02-2020 4.0 gram-positive +QJJXYPPXXYFBGM-KVDYWLTISA-N CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)CC(C)=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC coadd_03_01-02-2020 7.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +MTMPMVSDPHXDKE-UHFFFAOYSA-N C1(C#N)(C#N)C(c(cc2)ccc2C(C)C)C(C3)C(C(C#N)=C1N)=CCN3C.C(=O)O coadd_03_01-02-2020 5.0 gram-positive +SNCKZANKFPEDGB-UHFFFAOYSA-N N1(c2ccc(cn2)Br)C(=O)c3c(c(c4)C1=O)c(ccc3)c(c4[N+](=O)[O-])Br coadd_03_01-02-2020 5.0 fungi +FJLGEFLZQAZZCD-MCBHFWOFSA-N CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12 coadd_03_01-02-2020 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +GUXHBMASAHGULD-UHFFFAOYSA-N CN(C)C1C2CC3C(O)c4c(Cl)ccc(O)c4C(O)=C3C(=O)C2(O)C(O)=C(C(N)=O)C1=O coadd_03_01-02-2020, spark 6.0 5.75 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WTJXVDPDEQKTCV-VQAITOIOSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(O)=C3C(=O)[C@]2(O)C(O)=C(C(N)=O)C1=O)N(C)C.Cl coadd_03_01-02-2020 7.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +YYMMKHOCXONRNK-UDWIEESQSA-N [N+](=O)([O-])c1cccc(\C=N\NC(=O)Cc2cccc(cccc3)c23)c1O coadd_03_01-02-2020 4.0 gram-positive +GSDSWSVVBLHKDQ-JTQLQIEISA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O coadd_03_01-02-2020, spark 6.0 6.0 7.0 [] [] ['Alkaloids'] acid-fast +MWWSFMDVAYGXBV-RUELKSSGSA-N COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO.Cl coadd_03_01-02-2020 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +UVGWPMLYXOLDBA-CAOOACKPSA-N [N+](=O)([O-])c(ccc(c1\C=N\NC(CNC(=O)c2ccco2)=O)OC)c1 coadd_03_01-02-2020 4.0 gram-positive +WIIZWVCIJKGZOK-UHFFFAOYSA-N OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O coadd_03_01-02-2020, spark 5.0 gram-negative +BRWHIHAVDGENOD-QPSGOUHRSA-N c1(O)c(I)cc(cc1I)\C=N\NC(CNC(=O)c2cccc(F)c2)=O coadd_03_01-02-2020 4.0 [] [] [] gram-positive +KEEYRKYKLYARHO-UHFFFAOYSA-N COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC coadd_03_01-02-2020, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +FUMDNFGDSZVRGU-VIZOYTHASA-N c1(ccc(\C=N\NC(COc(cc2)ccc2Cl)=O)o1)[N+](=O)[O-] coadd_03_01-02-2020 5.0 gram-positive +PLJIWGMSZKVXIK-LZYBPNLTSA-N c1(ccc(\C=N\NC(COc2c(C)cccc2C)=O)o1)[N+](=O)[O-] coadd_03_01-02-2020 5.0 gram-positive +WVNOAGNOIPTWPT-NDUABGMUSA-N Clc1ccc(CO\N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O[N+](=O)[O-] coadd_03_01-02-2020 7.0 fungi +AZFBLLCNOQPJGJ-VXTBVIBXSA-N CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(c(O)c3C)c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c1=NC3(CCN(CC(C)C)CC3)N=c21 coadd_03_01-02-2020, spark 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +JFPVXVDWJQMJEE-QMTHXVAHSA-N CON=C(C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)c1ccco1 coadd_03_01-02-2020, spark 5.0 5.0 ['Cephalosporins', 'Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +DDXORDQKGIZAME-UHFFFAOYSA-N Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O[N+](=O)[O-] coadd_03_01-02-2020 6.0 fungi +GXOMMGAFBINOJY-SLINCCQESA-M Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl.[Na+] coadd_03_01-02-2020 6.0 gram-positive +WKSAUQYGYAYLPV-UHFFFAOYSA-N CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] gram-positive +AULZAOYATYMWMK-UHFFFAOYSA-N Cc1nc(nc(N2CCC(Cc3ccccc3)C2)c1Cl)c4ccccn4 coadd_03_01-02-2020 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NJEDOEVDJDTSLL-UHFFFAOYSA-N Clc1ccc(s1)C(=O)Nc2oc(nn2)c3ccc(Cl)s3 coadd_03_01-02-2020 5.0 [] [] [] gram-positive +WPALTCMYPARVNV-UHFFFAOYSA-N CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] fungi +BQYJATMQXGBDHF-UHFFFAOYSA-N CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl coadd_03_01-02-2020 6.0 [] [] [] fungi +KEPKKUKRTDFXHZ-UHFFFAOYSA-N COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1 coadd_03_01-02-2020, spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YBVNFKZSMZGRAD-UHFFFAOYSA-N NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1.OCCS(=O)(O)=O.OCCS(=O)(O)=O coadd_03_01-02-2020 7.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +AUJRCFUBUPVWSZ-PTNXSCMHSA-M CCP(=[Au]S[C@H]1O[C@@H](COC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)(CC)CC coadd_03_01-02-2020 7.0 [] [] [] gram-positive +KKZDZTJFDLFERF-UHFFFAOYSA-N NCCN(C(=O)c1ccc(Cl)cc1Cl)c2ccc(OCc3ccc(Cl)cc3)cc2 coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] gram-positive +VOVBYBYEYGCZIL-UHFFFAOYSA-N COc1cccc(n1)c2nc3c(cccc3n2CC4CCCN4)N5CCCC5 coadd_03_01-02-2020 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UCTWSKPOBKSLHG-UHFFFAOYSA-N CC(N(C)c1ncc2c(N)nc(N)nc2n1)c3cc(Cl)cc(Cl)c3 coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] gram-positive +GYHPIJXFPKXVPT-UHFFFAOYSA-N S1C(N(C)C)=NC(=Nc2cc(Cl)ccc2)S1.Br coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] fungi +PLQKHNPZPRTISL-VDSXAPKHSA-N O(C)C(C(O)=C1C2C=C(C)/C=C/C=C/C(N(C(c3ccccc3)CC=CCCC(O)CC1=O)[H])=O)C2 coadd_03_01-02-2020 7.0 5.5 ['Macrolide lactams', 'Polyene macrolides'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +JDECNKBYILMOLE-UHFFFAOYSA-N O=C(C(C)=CC=C/C(C)C(O)C(C)C(O)C(C(=O)OC)C(O)C(C)C(O)C(C)(O)C=C(/C)C1=C(c(c(OC(C)=O)c(C)c2c3O)c3C4=O)C(=C4C)OCO1)N2[H] coadd_03_01-02-2020 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +XOKJUSAYZUAMGJ-UHFFFAOYSA-N n1cnc(c(c(C#N)c2)c1N)n2C3C(O)C(O)C(CO)O3 coadd_03_01-02-2020 7.0 fungi +GUGHGUXZJWAIAS-CFCXLQPVSA-N O=C(c(c(OC)ccc1)c1C2=O)c(c(O)c([C@H](C[C@](O)(C(C)=O)C3)OC4CC(N)C(O)C(C)O4)c3c5O)c25.Cl coadd_03_01-02-2020 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +FCFNRCROJUBPLU-UHFFFAOYSA-N C(C1OC(C(N([H])C(C(OC(C(N([H])C(C(OC(C(N([H])C(C(C)OC(=O)C(C(C)C)N([H])C(=O)C(C(C)C)OC(=O)C(C(C)C)N([H])C(=O)C(C)OC(=O)C(C(C)C)N([H])C1=O)=O)C(C)C)=O)C(C)C)=O)C(C)C)=O)C)=O)C(C)C)=O)(C)C coadd_03_01-02-2020 6.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] fungi +ATDILMLBOZKFGI-UHFFFAOYSA-N CC12C(OC(CC(C=C/C(=CCC(O[H])C=C/C(/C)=CC1N([H])C(=O)C(=O)C)/C)O[H])C(C)C2=O)=O coadd_03_01-02-2020 5.0 ['Cembrane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WKPWGQKGSOKKOO-OZCWVJQJSA-N O=C(N([C@](O)(C[C@]1([C@@H](C)[C@@H]([C@]2(C)[C@H](CC(N3C)=O)OC(=O)[C@@](C)([H])N(C)C(C)=O)O2)[H])[C@H](OC)C=CC=C(/C)Cc4cc3c(c(OC)c4)Cl)[H])O1 coadd_03_01-02-2020 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] fungi +RJURFGZVJUQBHK-GIUPLMLQSA-N c1c(C)c(OC(C(C(C(N[C@H](C(N[C@H](C(C)C)C(=O)N([C@H](C(=O)N(C)C2)C3)CC3)=O)[C@H](C)OC(=O)[C@@H](N(C)C2=O)C(C)C)=O)=C(N)C4=O)=N5)=C4C)c5c(C(N[C@H](C(N[C@H](C(C)C)C(=O)N([C@H](C(=O)N(C)C6)C7)CC7)=O)[C@H](C)OC(=O)[C@@H](N(C)C6=O)C(C)C)=O)c1 coadd_03_01-02-2020 7.0 ['Actinomycins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QFJCIRLUMZQUOT-GZKNZQCBSA-N [C@@H]1(O)CC[C@@H](C[C@@H](C)[C@H]2OC([C@H]3N(C(C([C@]4(O)O[C@H](C[C@H](OC)C(C)=CC=CC=C[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)C(C)=C[C@@H](C)C(=O)C2)CC[C@H]4C)=O)=O)CCCC3)=O)C[C@H]1OC coadd_03_01-02-2020 7.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +AKFVOKPQHFBYCA-UHFFFAOYSA-N N(C(C(NC(c1nc(C(NC2c3nc(C4C(c5nc(C(NC6C(C)O)=O)cs5)(NC(=O)C(C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(C(C)C)NC(C(O)c(nc7C(=O)OC2C)c8c(C(O)C)c7)C=C8)CCC(c9nc(C(NC(=C)C(NC(=C)C(N)=O)=O)=O)cs9)=N4)cs3)=O)cs1)C(O)(C)C(O)C)=O)C%10)=C(C(NC6=O)=CC)S%10 coadd_03_01-02-2020 7.0 gram-positive +DANUORFCFTYTSZ-UHFFFAOYSA-N CC1CC(OC12C(C(CC(CC3CCC(C)C(C(C)C(O[H])=O)O3)O2)OC)C)(C4CCC(C5C(CC(C6C(CC(C)C(O[H])(CO[H])O6)C)O5)C)(C)O4)C coadd_03_01-02-2020 7.0 5.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +OWPCHSCAPHNHAV-YBWQPXNBSA-N c1(C)occ(C([H])=C(C(=C(C(=C([C@]([H])([C@@]([H])([C@]2([H])OC(=O)[C@@]([H])(O3)[C@@]3([H])C[C@]([H])(CC(=O)O4)C[C@@]4([H])[C@]([H])(C)C=C[C@]([H])(O5)[C@@]5(C)[C@]([H])(O)C2)C)OC)/C)[H])[H])[H])/C)n1 coadd_03_01-02-2020 6.0 ['Rhizoxins'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] fungi +SBDBJWBHRZQCQD-UHFFFAOYSA-N C1=CC(=O)C2=C(C3C(C(C(C(C)CO3)CC4)C4C5)C(C5C(=O)O6)C26)C1=O coadd_03_01-02-2020 5.5 [] [] ['Terpenoids'] fungi +AUJXLBOHYWTPFV-UHFFFAOYSA-N CC(N([H])C(=O)C1N([H])C(=O)c2nc(c(nc2)cc3)cc3)C(=O)N(C(C(=O)N(C(C(C)C)C(OC4)=O)C)CSC(SC)C(N(C(=O)C(N([H])C(=O)C4N([H])C(=O)c5nc(c(nc5)cc6)cc6)C)C)C(=O)N(C(C(C)C)C(OC1)=O)C)C coadd_03_01-02-2020, spark 7.0 6.0 6.0 ['Cyclic peptides', 'Depsipeptides', 'Pyrazine and Piperazine alkaloids'] ['Oligopeptides', 'Tetramate alkaloids', 'Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +YPEUTQKEMPFPKO-UHFFFAOYSA-N n1c(c(ccc1)c([N+](=O)[O-])cc2[N+](=O)[O-])c2O coadd_03_01-02-2020 5.0 fungi +WJOHCSADJQUMCX-UHFFFAOYSA-N Fc(cc1[N+](=O)[O-])c(ccc2)c(c1O)n2 coadd_03_01-02-2020 5.0 fungi +MRYNEXGYUVXVKV-UHFFFAOYSA-N O=C1C=CC(=CC=C1OC(=O)C(C)=C)N=Nc(ccc(C)c2)c2 coadd_03_01-02-2020 5.0 [] [] ['Terpenoids'] fungi +MWFZDJLPWDCQIL-UHFFFAOYSA-N n1c2c(c(N3CCN(C)CC3)ccc2[N+](=O)[O-])[n+]([O-])o1 coadd_03_01-02-2020 6.0 gram-positive +ICCFXXDUYSPKOL-UHFFFAOYSA-N c1cc(Sc2c(non3)c3c([N+](=O)[O-])cc2)[n+]([O-])cc1 coadd_03_01-02-2020 5.5 fungi +FIBZURAGUBBPQB-HBRQFSJYSA-N C(F)(F)(C(F)(F)COc1ccccc1\N=C\c(cc(Cl)cc2Cl)c2O)C(F)(F)C(F)F coadd_03_01-02-2020 4.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LPQOADBMXVRBNX-UHFFFAOYSA-N CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(C(O)=O)c2=O.Cl coadd_03_01-02-2020 6.0 5.5 [] [] ['Alkaloids'] gram-positive +AYAPZOUDXCDGIF-FRFVDRIFSA-M CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O.[Na+] coadd_03_01-02-2020 6.0 gram-positive +IPYWNMVPZOAFOQ-XZVQIPOZSA-N Nc1nc(cs1)C(=N/OCC(O)=O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O.O.O.O coadd_03_01-02-2020 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GPUADMRJQVPIAS-QCVDVZFFSA-M COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C.[Na+] coadd_03_01-02-2020 5.0 fungi +JQXXHWHPUNPDRT-ZNQWNCHJSA-N CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C coadd_03_01-02-2020, spark 7.0 5.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RHGYHLPFVJEAOC-FFNUKLMVSA-L O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O.O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O.[Ca+2] coadd_03_01-02-2020 5.5 fungi +WDZCUPBHRAEYDL-LYDPARFQSA-N CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(C=NN4CCN(CC4)C4CCCC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C coadd_03_01-02-2020, spark 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +GWICSVBJFWFZFA-FRKPEAEDSA-N [N+](=O)([O-])c(ccc(c1\C=N\NC(CNC(=O)c2ccco2)=O)O)c1 coadd_03_01-02-2020 5.0 gram-positive +HSWMBUFNLLMJDF-WBNLBLGXSA-N [C@@H]1(C[C@@H]2S(=O)\N=C\c(ccc([N+](=O)[O-])c3)c3)[C@@H](C1(C)C)C[C@H]2C coadd_03_01-02-2020 4.0 fungi +WZAOCJQHGBXAAF-LNMUSBCZSA-N C(F)(F)(C(F)(F)COc(cc1)c(cc1C(F)(F)F)\N=C\c(cc(Br)cc2[N+](=O)[O-])c2O)C(F)(F)C(F)F coadd_03_01-02-2020 4.0 5.0 fungi +ZKQAEOCKHATMOM-QPSGOUHRSA-N c(\C=N\NC(CNC(=O)c1ccc(cc1)Cl)=O)(cc(I)cc2I)c2O coadd_03_01-02-2020 4.0 [] [] [] fungi +NIPZTHWSGKAQER-UHFFFAOYSA-N N1(c2cccc(c2)C(O)=O)C(=O)c(c3)c(c(c4)C1=O)c(cc3[N+](=O)[O-])cc4[N+](=O)[O-] coadd_03_01-02-2020 4.0 fungi +RUYHIJHUVHIMIR-CVHRZJFOSA-N C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O.Cl coadd_03_01-02-2020 7.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZXTDMEVOZZTVJO-UHFFFAOYSA-N CN1CCN(CC1)C(c2cccs2)c3c(C)[nH]c4ccccc34 coadd_03_01-02-2020 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] fungi +TYZROVQLWOKYKF-CYBMUJFWSA-N CC(=O)NC[C@@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2 coadd_03_01-02-2020 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UQKABVKLBIJYBI-UHFFFAOYSA-N CC(=O)NCC1CN(C(=O)O1)c2ccc(c(F)c2)c3ccc(CNCc4cn[nH]n4)cc3.Cl coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] gram-positive +XBISYWZDDQVGLM-UHFFFAOYSA-N CC(=O)NCC1CN(C(=O)O1)c2ccc(c(F)c2)c3ccc(CO)cc3 coadd_03_01-02-2020 6.0 [] [] ['Alkaloids'] gram-positive +LBEJUQWGEGOTNX-UHFFFAOYSA-N COc1ccc2nccc(NC(=O)C3CCN(CCc4ccc(Cl)cc4)CC3)c2n1 coadd_03_01-02-2020 6.0 [] [] ['Alkaloids'] gram-positive +VGPIBGGRCVEHQZ-UHFFFAOYSA-N CC(C)(C)C(O)C(Oc1ccc(cc1)c2ccccc2)n3cncn3 coadd_03_01-02-2020 5.5 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] fungi +UPHIMFKZPPZQPA-UHFFFAOYSA-N NC(=N)Nc1ccc(cc1Cl)c2oc(cc2)c3ccc(N=C(N)N)c(Cl)c3.Cl.Cl coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] gram-positive +TVBQRAPNJPDSJM-UHFFFAOYSA-N C1CCC(CC1)Nc2cc(nc(n2)c3ccccn3)C4CC4 coadd_03_01-02-2020 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QPWJAIUKYMKWGA-UHFFFAOYSA-N c1ccn(c(N=O)c(c2cc([N+](=O)[O-])ccc2)n3)c3n1 coadd_03_01-02-2020 7.0 6.0 gram-positive +ODKNJVUHOIMIIZ-UHFFFAOYSA-N OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O coadd_03_01-02-2020, spark 7.0 5.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +WNPLITIXMFABAF-IFLJXUKPSA-N CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(O)=C(C(N)=O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O.Cl coadd_03_01-02-2020 6.0 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +AZZMGZXNTDTSME-UHFFFAOYSA-M CON=C(C(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)c1csc(N)n1.[Na+] coadd_03_01-02-2020 7.0 gram-negative +HQQSBEDKMRHYME-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(C)CC3.CS(=O)(=O)O coadd_03_01-02-2020 6.0 5.5 [] [] ['Alkaloids'] gram-positive +YDUGFTMNXJLIFF-UHFFFAOYSA-N CC1C2C(O)C3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(O)=C2C(=O)c2c(O)cccc12 coadd_03_01-02-2020, spark 6.0 6.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +CBHYYLPALVVVEY-MRFRVZCGSA-N Clc1ccc(O)c(C(C(=C(O)[C@](O)(C(C(C(N)=O)=C(O)[C@]2(N(C)C)[H])=O)[C@]2(C3)[H])[C@]3([C@@]4(O)C)[H])=O)c14.Cl coadd_03_01-02-2020 6.0 5.5 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +BOBIQHMQYIPRJI-FFVKYICWSA-N [C@@H]1(C[C@@H]2S\N=C\c3ncc[nH]3)[C@@H](C1(C)C)C[C@H]2C coadd_03_01-02-2020 4.0 ['Carane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] fungi +BQOMVBRKIWCRCU-UHFFFAOYSA-N FC(F)(F)c1cnc(Sc2oc(nn2)c3ccncc3)c(Cl)c1 coadd_03_01-02-2020 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +QHOUDEZPFKDYIG-YGRULFCMSA-N CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C4=C(O)\C(=C/NN5CCN(C)CC5)\C(=N\C(=O)\C(=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)\C(=C4C(=C3C)O)O coadd_03_01-02-2020, spark 7.0 5.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +IQWZDJURMNEOIO-CXUHLZMHSA-N C1(C(=O)N\N=C\c(ccc2[N+](=O)[O-])o2)CC1c3ccccc3 coadd_03_01-02-2020 5.0 gram-positive +RPCQHQZNPFUVHR-SSDOTTSWSA-N [nH]1c(ccc(c2)Cl)c2cc1CNC([C@@H](C)N)=O coadd_03_01-02-2020, spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RYNWSUVHVSKXTC-UHFFFAOYSA-N s1c(c2ccc(Cl)cc2)ccc1C(NCCN)=O coadd_03_01-02-2020, spark 4.25 [] [] ['Alkaloids'] gram-negative +DNFFJEKROCCRAQ-UHFFFAOYSA-N S(N)(=O)(=O)c1ccc(C(=O)Nc(cc2)ccc2OC)o1 coadd_03_01-02-2020, spark 4.0 [] [] [] gram-negative +NHTLNHHLXCTDMY-UHFFFAOYSA-N c1(C(NCCc2[nH]cc(C)n2)=O)cc(n[nH]1)CCC coadd_03_01-02-2020, spark 4.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +PTUMKQGKMZBQBK-UHFFFAOYSA-N C(=O)(Nc(ccc(c1Cl)C)c1)N(CCC2C(NC)=O)C2 coadd_03_01-02-2020, spark 4.5 [] [] [] gram-negative +MQFXMZURTRLSMB-UHFFFAOYSA-N C(=O)(NC(C1)CCN1)c2ccccc2OCCC coadd_03_01-02-2020, spark 5.0 [] [] ['Alkaloids'] gram-negative +SGUFWGLDAAZGDE-UHFFFAOYSA-N n1c(SCC(=O)NCC(C)C)n[nH]c1c2ccccn2 coadd_03_01-02-2020, spark 4.5 [] [] ['Alkaloids'] gram-negative +MHQDTOHVMGQLTE-VHSXEESVSA-N [C@]1(C)(N)C[C@H]1c2ccccc2 coadd_03_01-02-2020, spark 4.5 [] [] [] gram-negative +UXKNAXNFIYFMIB-UHFFFAOYSA-N n1c(C)ncc(C)c1N coadd_03_01-02-2020, spark 4.0 [] [] ['Alkaloids'] gram-negative +YHHPZCIENBVQKJ-LLVKDONJSA-N n1c(ccc(cccc2Cl)c12)C(=O)NC[C@H]3CCCN3 coadd_03_01-02-2020, spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WBTUVYPUMUQSPD-UHFFFAOYSA-N n1c(CCOc2cccc(C)c2)noc1C(C3)CN3 coadd_03_01-02-2020, spark 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +BSUXDPUUXITJSM-UHFFFAOYSA-N c(C(C)=O)(sc(n1)NCCC)c1C coadd_03_01-02-2020, spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SJIXMBBQRZPUMK-UHFFFAOYSA-N n1(c2ccccc2)nnnc1I coadd_03_01-02-2020, spark 4.75 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RIAQKEGQQXNHCU-UHFFFAOYSA-N c1(n(C)ncn1)NC(=O)c2ccc(cc2)C#N coadd_03_01-02-2020, spark 4.0 [] [] ['Alkaloids'] gram-negative +PCEIPYSAQGKXOH-UHFFFAOYSA-N c(c1)ccc(c1)c(c2)sc(NC(=O)CSCCO)n2 coadd_03_01-02-2020, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JXUAEPSSZKVZGY-UHFFFAOYSA-N n1c(c2ccc(cc2)Br)c[nH]c1SCC(N)=O coadd_03_01-02-2020, spark 4.0 [] [] ['Alkaloids'] gram-negative +RXLQTVLBAUBLET-UHFFFAOYSA-N n1c(CN)cccc1c2ccccn2 coadd_03_01-02-2020, spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VIJOQUBTZLXSIM-UHFFFAOYSA-N C1(O)(CNCC1)c2ccc(C)cc2 coadd_03_01-02-2020, spark 4.0 [] [] ['Alkaloids'] gram-negative +SPJKLARRCSNCHH-UHFFFAOYSA-N n1c(c2ccccc2)nsc1NC(=O)NC(C)CO coadd_03_01-02-2020, spark 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +CTXIEZZVVOESOR-UHFFFAOYSA-N n1c(Cl)c(CN)sc1N(C)C coadd_03_01-02-2020, spark 4.0 [] [] ['Alkaloids'] gram-negative +LCHNQMGOJYXLSX-UHFFFAOYSA-N c(cc(c(on1)n2)c1N)c2C coadd_03_01-02-2020, spark 4.5 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CSSAEPKNBWKDGO-UHFFFAOYSA-N c1(ccoc1)C(=O)NCc(ccc(OCCOC)n2)c2 coadd_03_01-02-2020, spark 4.5 [] [] ['Alkaloids'] gram-negative +VLXIHKQJPCMDML-UHFFFAOYSA-N c1(cc(ccc1N2CCCCC2)F)NC(NCCO)=O coadd_03_01-02-2020, spark 4.0 [] [] ['Alkaloids'] gram-negative +PLHJCIYEEKOWNM-HHHXNRCGSA-N ClC1=CC(=CC=C1)C2=C[C](=O)[N](C5=C2C=C([C@](N)(C3=CC=C(Cl)C=C3)C4=CN=C[N]4C)C=C5)C coadd_03_01-02-2020 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ROSNVSQTEGHUKU-UHFFFAOYSA-N ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1 coadd_03_01-02-2020, spark 5.0 [] [] [] gram-negative +FJAZFZVVYUKQSH-UHFFFAOYSA-N O=C1C=C(c2ccccc2)S(=O)(=O)c3ccccc13 coadd_03_01-02-2020 5.0 [] [] ['Shikimates and Phenylpropanoids'] fungi +LNGBIKCCEMPBEN-SANMLTNESA-N NC(=O)C([C@H]1CCCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5 coadd_03_01-02-2020, spark 5.0 [] [] [] gram-negative +KXEBLAPZMOQCKO-UHFFFAOYSA-N FC2=C(N1CC(NCC1)C)C(=CC3=C2[N](C=C(C(=O)O)[C]3=O)CC)F.Cl coadd_03_01-02-2020 5.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DPHMSVRBAXJSPF-UHFFFAOYSA-N ClC1=C2C(=CC(=C1)Cl)CCC4=C(C2[N]3C=NC=C3)C=CC=C4.[N+](O)(=O)[O-] coadd_03_01-02-2020 5.0 5.0 5.0 fungi +RSWOJTICKMKTER-QXLBVTBOSA-N CNCC(=O)OCC1=CC=CN=C1N(C)C(=O)OC(C)[N+]2=C[N](C[C@@](O)([C@@H](C)C3=NC(=CS3)C4=CC=C(C=C4)C#N)C5=C(F)C=CC(=C5)F)N=C2 coadd_03_01-02-2020 6.5 fungi +IDUYJRXRDSPPRC-NRFANRHFSA-N FC1=C(C=CC(=C1)F)[C@](O)(C(F)(F)C3=NC=C(C2=CC=C(OCC(F)(F)F)C=C2)C=C3)C[N]4N=NN=C4 coadd_03_01-02-2020 6.5 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] fungi +NHUBNGBTNGRPMH-MFOYZWKCSA-N ClC1=C(C=CC(=C1)Cl)\C=C(/[N]2C=NC=C2)C(=O)C3=CC=C(Cl)C=C3 coadd_03_01-02-2020 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] fungi +LJBSAUIFGPSHCN-UHFFFAOYSA-N N(CC1=CC=CC2=CC=CC=C12)(CC3=CC=C(C(C)(C)C)C=C3)C.Cl coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] fungi +TVMJTOKZNPCXOO-UHFFFAOYSA-N O=C1N(C(=O)C3=C2C1=CC=CC2=CC=C3)CC4OC4 coadd_03_01-02-2020 5.0 [] [] [] gram-positive +HDDSHPAODJUKPD-UHFFFAOYSA-N S(C2=CC1=C([NH]C(=N1)NC(=O)OC)C=C2)C3=CC=CC=C3 coadd_03_01-02-2020 7.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] fungi +BWMISRWJRUSYEX-SZKNIZGXSA-N N(CC1=CC=CC2=CC=CC=C12)(C\C=C\C#CC(C)(C)C)C.Cl coadd_03_01-02-2020 5.0 fungi +XZKWIPVTHGWDCF-KUZYQSSXSA-N O2[C@H](CN(CC(CC1=CC=C(C(CC)(C)C)C=C1)C)C[C@H]2C)C.Cl coadd_03_01-02-2020 6.0 [] [] ['Polyketides'] fungi +RNRTXDQLRRSXNM-UHFFFAOYSA-N OB1OCc2c(F)c(Cl)ccc12 coadd_03_01-02-2020 5.0 [] [] [] fungi +YTAOBBFIOAEMLL-MNWMYKRDSA-N Clc1ccc([C@H]2CS\C(=C(\C#N)/n3ccnc3)\S2)c(Cl)c1 coadd_03_01-02-2020 6.5 fungi +QVWDCUMRWIBGJX-UHFFFAOYSA-N CC1=CC(=O)N(O)C(=C1)C coadd_03_01-02-2020 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NKOGUVSBQCKFDQ-UHFFFAOYSA-N Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1.Cl coadd_03_01-02-2020 6.5 [] [] ['Alkaloids'] fungi +NOYPYLRCIDNJJB-UHFFFAOYSA-N O(C3=C(OC)C=C(NCC2=C(C1=C(N=C(N)N=C1C=C2)N)C)C=C3OC)C coadd_03_01-02-2020 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CQBKFGJRAOXYIP-UHFFFAOYSA-N COc1cc(C)c2c(Oc3cccc(c3)C(F)(F)F)c(OC)cc(NC(C)CCCN)c2n1.C(O)(=O)CCC(O)=O coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] gram-positive +ZNNKTVCVOGUIJN-UHFFFAOYSA-N O=C(Nc1cccc(c1)C2=NCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCN6.CS(O)(=O)=O.CS(O)(=O)=O coadd_03_01-02-2020 6.0 5.5 [] [] [] gram-positive +ZRZPQNCNBISJFG-UHFFFAOYSA-N OB(O)CNS(=O)(=O)c1cc2c(Cl)ccc(Cl)c2s1 coadd_03_01-02-2020 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KSYONHWIFPZGSJ-UHFFFAOYSA-N COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1 coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] fungi +CPQPZEJHVYXXIM-UHFFFAOYSA-N ClC3=C(OCC(O)C[N]1[C](=N)[N](CCN(CC)CC)C2=C1C=CC=C2)C=CC(=C3)Cl coadd_03_01-02-2020, spark 5.0 [] [] ['Alkaloids'] gram-negative +ZQMPUWBQWRAQIQ-UHFFFAOYSA-N COc1cc(Cc2cc(N)nc(N)n2)cc(OC)c1OC coadd_03_01-02-2020, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +GETIJMWRUSBILT-UHFFFAOYSA-N Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4ccccc4)cc12)c5ccc(F)cc5 coadd_03_01-02-2020 5.0 6.5 [] [] ['Alkaloids'] fungi +SDHXERNCEXPUIK-UHFFFAOYSA-N Fc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccccc3 coadd_03_01-02-2020 5.0 5.0 [] [] [] fungi +XIBSSTYDNTVAEU-RZVFYPHASA-N CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O.Cl.Cl coadd_03_01-02-2020 7.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +LZPGGHKJSQSUDE-UQCOIBPSSA-N Oc1c(Br)cc(Br)cc1\C=C\2/NC(=S)NC2=O coadd_03_01-02-2020, spark 5.0 [] [] ['Alkaloids'] gram-negative +UMSQRHZFIGFIKL-WSCLNPDQSA-N FC(F)(F)C2=CC(=C(O[C@H]1CNCC1)C(=C2)NC(=O)CCCCNC(=N)N)NC(=O)C3=NC=NC(=C3)C(=O)NC5=C(O[C@H]4CNCC4)C(=CC(=C5)C(F)(F)F)NC(=O)CCCCNC(=N)N.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O coadd_03_01-02-2020 7.0 5.0 7.0 [] [] ['Alkaloids'] fungi +XCZMUTGHJBFKPM-UHFFFAOYSA-N O(C3=CC2=C1N(CCC1=C(N=C2C=C3)C)CCC4=CC=CC=C4)C5=CC=CC=C5 coadd_03_01-02-2020, spark 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +LZRXPKDKRFTIGM-UHFFFAOYSA-N CCc1nc(N)nc(N)c1C#CCc2ccccc2 coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] gram-positive +WHPVVFZPXKODBB-UHFFFAOYSA-N Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccccc4 coadd_03_01-02-2020 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] fungi +NNTYBKTXMKBRFA-CQSZACIVSA-N Brc1cc(Br)c2OCC[C@@H](NCCCNC3=CC(=O)c4sccc4N3)c2c1 coadd_03_01-02-2020 7.0 5.0 [] [] ['Alkaloids'] gram-positive +WQJZXSSAMGZVTM-UHFFFAOYSA-N COc1c(F)c(F)cc2C(=O)C(=CN(C3CC3)c12)C(=O)O coadd_03_01-02-2020, spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +QSVDRGTXPDNZQZ-UHFFFAOYSA-N BrC3=CC=C(NC(=O)CC2SC1=NC=N[N]1C2=O)C=C3 coadd_03_01-02-2020 5.0 [] [] ['Alkaloids'] fungi +QMRFKZWWZBZQKJ-UHFFFAOYSA-N ClC4=C(OCC(O)C[N]2[C](=N)[N](CCN1CCCCC1)C3=C2C=CC=C3)C=CC(=C4)Cl coadd_03_01-02-2020, spark 5.0 [] [] ['Alkaloids'] gram-negative +HKVAMNSJSFKALM-PYJGUTGCSA-N O=C2N4C(C(=O)OC(C(CC1CC(OC)C(OCCO)CC1)C)CC(=O)C(\C=C(\C(O)C(OC)C(=O)C(C)CC(/C=C/C=C/C=C(/C(CC3OC(C2=O)(O)C(CC3)C)OC)C)C)C)C)CCCC4 coadd_03_01-02-2020 7.0 ['Ascomycins and Rapamycins'] ['Macrolides'] ['Polyketides'] fungi +WJQBOBGVBBZLJU-UHFFFAOYSA-N ClC4=CC1=C([NH]C2=C1CCCC2NC(=O)C3=NC=CC=C3)C=C4 coadd_03_01-02-2020, spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FOAFBMYSXIGAOX-LQGGPMKRSA-N CC[N+]1(CCC(CC1)NC(=O)C2C3=C(OC4=C2C=C(Cl)C=C4)C=CC(=C3)Cl)C\C5=C\CCCCCC5.[I-] coadd_03_01-02-2020 5.0 gram-positive +XMYKNCNAZKMVQN-NYYWCZLTSA-N S=C(N\N=C\C1=NC=CC=C1N)N coadd_03_01-02-2020, spark 5.0 [] [] ['Alkaloids'] gram-negative +BOEGTKLJZSQCCD-UEKVPHQBSA-N CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=C(O)C=C1)C2=O)C(O)=O spark 5.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KMIPKYQIOVAHOP-YLGJWRNMSA-N CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(\C=C/C3=C(C)N=CS3)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 spark 6.0 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SRZNHPXWXCNNDU-RHBCBLIFSA-N CO[C@]1(NC(=O)C2SC(S2)=C(C(N)=O)C(O)=O)[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O spark 5.5 6.0 ['Cephamycins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DKOQGJHPHLTOJR-XECLGWKCSA-N CO\N=C(/C(=O)N[C@H]1[C@@H]2SCC(C[N+]3=CC=CC4=C3CCC4)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1 spark 6.0 6.0 gram-positive +WDLWHQDACQUCJR-AGGBKSKLSA-N C\C=C/C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=C(O)C=C1)C2=O)C(O)=O spark 6.0 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +YOBPSXOHCHDCMU-VKZZUTNHSA-M [Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NC(=O)C(=O)NN3C)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1 spark 6.0 5.0 gram-positive +PENDGIOBPJLVBT-ILRVYHQRSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C)OC\C=C\C1=CN=C2C=CC=CC2=C1 spark 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KDLRVYVGXIQJDK-NOWPCOIGSA-N CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O spark 6.5 4.0 [] [] [] gram-positive +IZJRUXNZMRDQJI-SZUNQUCBSA-N CN[C@@H]1C2=CC=C(OC3=CC(O)=C(Cl)C(=C3)[C@@H]3NC(=O)[C@@H](CC4=CC=C(OC5=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)CCCCCCCCC(C)C)C(O)=O)C6=CC(=C5)[C@@H](NC3=O)C(=O)N[C@@H]3C5=CC=C(O)C(=C5)C5=C(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)C=C(O)C=C5[C@H](NC(=O)[C@@H](NC3=O)[C@H](O)C3=CC=C(O6)C(Cl)=C3)C(=O)NCCCN(C)C)C=C4)NC1=O)C(O)=C2 spark 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SUYRLXYYZQTJHF-RJUFQJKESA-N CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(\C)=C\[C@@H](O)CC(=O)CC1=NC(=CO1)C2=O spark 6.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +DOAKLVKFURWEDJ-OFNKPWESSA-N CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)NC1C(C)OC(=O)[C@H](CC(=O)C2=CC=CC=C2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)C(C)CC(O)=O spark 6.0 5.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-positive +FMTDIUIBLCQGJB-SEYHBJAFSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)C4=C(C(O)=CC=C4Cl)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +WLOHNSSYAXHWNR-GETPLZSYSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)OC([C@H]2C)[C@]1(C)O spark 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +ZLICIITZJTYKAQ-URONZZCZSA-N COC1=C2N(C=C(C(O)=O)C(=O)C2=CC=C1N1CC[C@H](C1)C1(N)CC1)C1C[C@@H]1F spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WLGSYOKBEDVHQB-XGTPFDALSA-N CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@@]2(C)C[C@@H](C)\C(=N/C(C)=O)[C@H](C)[C@H](OC\C(CO2)=N/OCC2=CN=C(C=C2)N2C=CC=N2)[C@]1(C)O spark 6.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +UDIIBEDMEYAVNG-UHFFFAOYSA-N CNC1C(O)C(OC2C(CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)NC(=O)C(O)CN)OCC1(C)O spark 5.5 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +GGQJXCQBBONZFX-IWVLMIASSA-N CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(Cl)C=CC(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +MHIGBKBJSQVXNH-IWVLMIASSA-N CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=CC=CC(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 6.0 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +VHFGEBVPHAGQPI-MYYQHNLBSA-N CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(NCC5=CC=C(C=C5)C5=CC=C(Cl)C=C5)[C@@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC=C(O)C(=C3)C3=C(C=C(O)C=C3O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)C1=CC=C(O4)C(Cl)=C1)C(O)=O)C(Cl)=C2 spark 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KEDAXBWZURNCHS-UHFFFAOYSA-O CC(O)C1C2C(C)C(SC3CC([NH+](C)C3)C(=O)N3CCC(C3)NC(=O)CNC(N)=[NH2+])=C(N2C1=O)C([O-])=O spark 6.0 6.0 gram-positive +UEFHFKKWYKVLDC-KONIMJIESA-N CO[C@H]1C=CO[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)\C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1OC5=CC(=CC(O)=C5N=C1C4=C3C2=O)N1CCN(CC(C)C)CC1 spark 6.0 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-positive +RXZBMPWDPOLZGW-KMAKEOJNSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(C2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O spark 6.0 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +PNUZDKCDAWUEGK-SJMSNRFBSA-N N[C@@H]1CN(CC11CC1)C1=C(Cl)C2=C(C=C1F)C(=O)C(=CN2C1C[C@H]1F)C(O)=O spark 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BRBKOPJOKNSWSG-UHFFFAOYSA-N NC(=N)NS(=O)(=O)C1=CC=C(N)C=C1 spark 6.0 [] [] [] gram-positive +GPTONYMQFTZPKC-UHFFFAOYSA-N COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1 spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +VACCAVUAMIDAGB-UHFFFAOYSA-N CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1 spark 6.0 4.0 [] [] [] gram-positive +VLYWMPOKSSWJAL-UHFFFAOYSA-N COC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1 spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +WMPXPUYPYQKQCX-UHFFFAOYSA-N COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC=N1 spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +GWBPFRGXNGPPMF-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(C=C1)N(=O)=O spark 6.0 [] [] [] gram-positive +GECHUMIMRBOMGK-UHFFFAOYSA-N NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1 spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +NHZLNPMOSADWGC-UHFFFAOYSA-N NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1 spark 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +BJNLLBUOHPVGFT-VPMXZCLFSA-N CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=C2OC3=CC=C(C[C@H]4NC(=O)[C@@H](N)C5=CC=C(O)C(OC6=CC(O)=CC(=C6)[C@H](NC4=O)C(=O)N[C@@H]4C(C=C1OC1=CC=C(C=C1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)C4=CC=C(O)C(=C4)C4=C(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C=C(O)C=C4[C@@H](NC1=O)C(O)=O)=C2)=C5)C=C3Cl spark 6.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FPZLLRFZJZRHSY-UHFFFAOYSA-N CN(C)C1C2CC3CC4=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O)N(C)C spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZAVCOAITSJCRDK-IHWYPQMZSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#C\C=C/CCO)C(=O)NO spark 5.0 gram-negative +FQPCPUKZSUSNKV-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1CCC(=CC1)C1=CC=CC=C1)C(=O)NO spark 4.5 [] [] [] gram-negative +QVQHZORAUGAARX-INIZCTEOSA-N COC1(CS(=O)(=O)C1)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +CMZPJROCEXZKBB-LLVKDONJSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C1(CNC1)C#C spark 6.0 [] [] ['Alkaloids'] gram-negative +IVBOSTIKCMZNAZ-LLVKDONJSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C1(CNC1)C=C spark 6.0 [] [] ['Alkaloids'] gram-negative +RVPQSBVKSOMYTO-OAHLLOKOSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NS(=O)(=O)C1COC1 spark 5.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SVYVXZMNLSMKNO-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC=C(C=C1)C(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +FSSSMGSLUXIKFP-UHFFFAOYSA-N CCOC1(CNC1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +FYZJTIGFEZMJOT-SNVBAGLBSA-N CC1(CNC1)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 6.0 [] [] ['Alkaloids'] gram-negative +HJVBRHLBHJFDND-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC2(CNC2)C1)C(=O)NO spark 5.0 gram-negative +UEJDFFIVIPLWJJ-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC2(C1)CN(C2)C=O)C(=O)NO spark 6.0 gram-negative +MIYWIWPVAXTZFO-UHFFFAOYSA-N [H]C(=O)N1CC(C1)(OC)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.5 gram-negative +HUDHTRLCBSEXFD-CRAIPNDOSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)[C@](C)(O)C1CN(C)C1 spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +BBFLFNMFAVVBOF-RHSMWYFYSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)[C@](C)(O)C1CNC1 spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +HDVPKKUOCUNBPC-MNOVXSKESA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)[C@H]1COCCN1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZAEOSBFZYNXSOD-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +HSCKVQACFORCHV-KGLIPLIRSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@H]1COCCN1)C(=O)NO spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +JAIHFSUQFABAOV-HNNXBMFYSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H](C(=O)NO)C1(O)CNC1 spark 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SSUUFASEOKYSHF-QGZVFWFLSA-O CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NCC[N+](C)(C)C spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +DEYDGEWXHQQYRM-UHFFFAOYSA-N NC1CC(F)(C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +UCXGWGOYYYAXCR-ZIFCJYIRSA-N CC(C)(NCC(F)F)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +HQJOEBONACKJEM-PIJUOVFKSA-N CC#CC1=CCC(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +XITHCOIHEIPHPM-MRXNPFEDSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NCC(C)C spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +KDHNGRDSDDQORV-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)N=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +JDNMTYSHMMBLCT-GOSISDBHSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)C1CNC1 spark 5.0 gram-negative +ZQBUEIAUJMJVGG-HTQZYQBOSA-N CC(C)(N)[C@H](NC(=O)N1CCC[C@@H](F)C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WWZIFRUINKDAPW-QVDQXJPCSA-N COC1CCCN(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OQRWUUQIOIZHGO-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1CCN(CC(F)(F)F)CC1)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +XQFCLVKSIBDMHE-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(OC(F)F)N=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WHBTYQLCMTUMDS-MUWHJKNJSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +ZERIXYYOXSENAO-CYBMUJFWSA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO spark 5.0 gram-negative +CJMSLPZAUIBOGF-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)N1CCC2(CC2)CC1)C(=O)NO spark 4.5 [] [] [] gram-negative +DHKCUBVPCFXUOB-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)N1CC2(C1)CCCC2)C(=O)NO spark 4.0 [] [] [] gram-negative +BVDKQRSRZNWPJF-AMDVSUOASA-N CC(C)(N)[C@H](NC(=O)N1CC2CC(C2)C1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +DOWIFVZNWNLEAA-UHFFFAOYSA-N COC1=CC=C(C(F)=C1)C1=CC=CN(CCC(C)(C(=O)NO)S(C)(=O)=O)C1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +PDZYKVLDSPNLIA-HXUWFJFHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(=O)C1CCC1)C(=O)NO spark 6.0 gram-negative +PXBBTYPZIAQJCC-MRXNPFEDSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCS(C)(=O)=O)C(=O)NO spark 5.0 gram-negative +FXBKMYHBOQWKHU-CQSZACIVSA-N CC(C)([C@H](NCC1=NOC(=C1)C1=CC=CC=C1)C(=O)NO)S(C)(=O)=O spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +WYGNSQSZQMNEDE-HXUWFJFHSA-N CN1C=NC(CS(=O)(=O)C(C)(C)[C@H](NC(=O)C2=CC=C(C=C2)C#CC#CCCO)C(=O)NO)=C1 spark 5.0 gram-negative +WKAHMRDPPFKLOT-HXUWFJFHSA-N CN1C=CN=C1CS(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +BAMJCLHEUYDGHW-HUUCEWRRSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H]([C@H]1COC(=O)N1)C(=O)NO spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +IFRAIWOATPIFHA-QRWMCTBCSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)CC(O)CO spark 4.0 gram-negative +MGMONTCAEXDKAG-HSALFYBXSA-N CC(C)(NCCS(C)(=O)=O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 5.0 gram-negative +FNOVJXFKQOCNBL-GOSISDBHSA-N CC(C)S(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +IIWCDYDUQGVJAO-OAHLLOKOSA-N CC(C)(NS(N)(=O)=O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +GJHOBUNOARNSSQ-UHFFFAOYSA-N CN1C=NC=C1C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +NVGXUOKFJPYYHL-MRXNPFEDSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCOCCO)C(=O)NO spark 4.0 gram-negative +BEWZSCBYSWXAAR-UHFFFAOYSA-N CNC(=O)C(C)(CCN1C=CC(=CC1=O)C1=C(F)C=C(OC)C=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +IPNLBQVWUSDVAK-KCJUWKMLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO spark 5.0 gram-negative +IXXLLVZYRNUMCR-HQVZTVAUSA-N C[C@@](O)(C(NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO)C1=CNN=N1 spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +UBABAQMSNZXVOB-LLVKDONJSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO spark 4.5 gram-negative +DNVUWHWBCMGQLU-UHFFFAOYSA-N COC1=CC=C(C(F)=C1)C1=CC(=O)N(CCC(C)(C(=O)NO)S(C)(=O)=O)C=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +OEXKLZLWWGYQMF-ZOGYUUGASA-N CN(C)C1CN(C1)C1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 ['Pyrrolizidine alkaloids', 'Quinolizidine alkaloids'] ['Lysine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-negative +VMUUZMVOTPJGBU-RBUKOAKNSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(=O)[C@@H]1CCN1)C(=O)NO spark 5.0 gram-negative +GJUDOUTVYMYHBJ-LJQANCHMSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO)S(C)(=O)=O spark 6.0 gram-negative +UOZVMWPGNZKEJP-OAHLLOKOSA-N COC1=NC=CC(=C1)C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 [] [] ['Alkaloids'] gram-negative +SDLGARKRZYOVOB-MRXNPFEDSA-N COC1=CC=C(C(F)=C1)C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +DCIQIQIOOXVFNW-RRWXTXHCSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)N1CC(F)C1)C(=O)NO spark 6.0 gram-negative +USSGEAFOJCFHQW-NIPJIOOZSA-N C[C@H](O)\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +JYMMOAAASGUFCT-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCOCCO)C(=O)NO spark 6.0 gram-negative +OXLNXGGVDPGKRH-LJQANCHMSA-N CN1C=C(C=CC1=O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +MTPCBIBPLTYUGY-LJQANCHMSA-N CN1C=CC(=CC1=O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +OLNQVHDSLIBFEK-NYRJJRHWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(C)(O)CO)C(=O)NO spark 5.0 gram-negative +YJVMUXBGMVYXGF-FGTMMUONSA-N CNC[C@@H]1C[C@H]1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 [] [] ['Alkaloids'] gram-negative +SGDQOWMVSKWGAT-HUUCEWRRSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H](O)CO)C(=O)NO spark 5.0 gram-negative +BUVDMHNYCXHPIY-XYPHTWIQSA-N C[C@@H](NC(=O)[C@H](N)CO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +QTYCRVMBHRCXCC-FQNRMIAFSA-N CC(O)CC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +HEQXRHJMRRUVHF-OKZBNKHCSA-N CC(=O)N[C@H]1C[C@@H]1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 [] [] [] gram-negative +PDESMPUAVJUVAA-GOSISDBHSA-N [H]C(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NC spark 6.0 [] [] ['Alkaloids'] gram-negative +CBKVCPUKJUKUEA-KBAYOESNSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@H](O)C1)C(=O)NO spark 6.0 gram-negative +LCXMVEVAGIOKIY-HXUWFJFHSA-N CC1=CC(CNC(C)(C)[C@H](NC(=O)C2=CC=C(C=C2)C#CC#CCCO)C(=O)NO)=NO1 spark 6.0 gram-negative +LEGWRQXUVIJHRJ-PIKOESSRSA-N CC1=CC(=NO1)[C@@H](N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 5.0 gram-negative +CDHQIGNIGCEEAT-WSCVDHEUSA-N CC1=CC(=NO1)C(O)C(NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +FRUKFUMENAOJPY-OEMAIJDKSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC(O)CO)C(=O)NO spark 5.0 gram-negative +SCXJNWTVWHYKMZ-XMTFNYHQSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1[C@@H](CO)[C@H]1CO)C(=O)NO spark 5.0 gram-negative +ZAXWLRUJHGGJJJ-IUODEOHRSA-N C[C@@H](O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +LYWULPGKJIGSCA-UHFFFAOYSA-N ONC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1 spark 4.5 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LBMAEBPZXXNKMZ-UHFFFAOYSA-N NC(CC1=CNC2=CC=CC=C12)C(=O)NO spark 3.5 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +GCHRDXKSWQIMIH-ZYYFHIKCSA-N CCNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1CC1CO)C(=O)NO spark 6.0 gram-negative +JJQMOOJAIZEEFQ-OQIJWPOYSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]2OCO[C@H]2C1)C(=O)NO spark 6.0 gram-negative +LTGKWJQLNKMGJN-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C12CCCN1CCC2 spark 6.0 gram-negative +NEPKFOPKLIPAIM-QRWMCTBCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCC(C)(C)O1)C(=O)NO spark 4.5 6.0 gram-negative +SJFUIFQWIGLXMF-KPMSDPLLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCC(=O)C1)C(=O)NO spark 6.0 gram-negative +NPPSXDZKECTAKM-ZYMOGRSISA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1COCCO1)C(=O)NO spark 6.0 gram-negative +BDUDBZOPPNLGIR-HXUWFJFHSA-N CCNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CCO)N=C1)C(=O)NO spark 6.0 gram-negative +GOYHIMFBMLCGBF-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(NCCO)N=C1)C(=O)NO spark 6.0 gram-negative +QJAUZPKKMIOIEQ-OAQYLSRUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(N=C1)N1CCC(O)CC1)C(=O)NO spark 6.0 gram-negative +QXXNWMLRQHXNRG-DJIMGWMZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@H](O)C1)C(=O)NO spark 6.0 gram-negative +RDXIKBMZWGQMNI-FBMWCMRBSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)=NO)C(=O)NO spark 6.0 gram-negative +KTIZUIDRAKSDAR-NRSFXHEJSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@H](O)[C@H](O)C1)C(=O)NO spark 6.0 gram-negative +DIDBESWNFTXJPU-UHFFFAOYSA-N CCC(O)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +IQISKGMLZZDFQT-GOSISDBHSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCC1)C(=O)NO spark 6.0 gram-negative +LDSIAOQPCHZYIM-CYBMUJFWSA-N CC(C)(N)[C@H](NC(=O)C1=NC=C(C=N1)C#CC#CC1CC1)C(=O)NO spark 4.0 5.5 gram-negative +UQBLNVYNCOCGPS-CQSZACIVSA-N CC(C)(N)[C@H](NC(=O)C1=NN=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +PGKQABAJKRYNEE-UYSNPLJNSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1C(=O)NO)C(=O)NO spark 5.0 gram-negative +VTSROCXUFRFTAQ-HXUWFJFHSA-N CC(C)NC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +IZFNHDZYSHOXEY-NZURWCHMSA-N NC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 7.0 gram-negative +IWVNUIIWNYMGNE-DAWZGUTISA-N CN(C)C(=O)C1CC1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +CHXYWQJPFYNXFU-FQEVSTJZSA-O C[N+](C)(C)CCNC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +ARODVHDUELFWOL-SFHVURJKSA-N ONC(=O)[C@H](CNC1COC1)NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1 spark 5.0 [] [] [] gram-negative +QVMXAPRJQDYNNG-NRFANRHFSA-N CN(C)CC(C)(C)CNC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.5 gram-negative +PHVOGZRYRXETOA-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1CC(C1)C(O)=O)C(=O)NO spark 4.5 5.0 gram-negative +XGEFWUJPSNAZAI-AVAOGFIGSA-N CC(C)(NCC1=CC=CC=C1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 4.5 6.0 gram-negative +YHPYCEDZURGGPV-KRWDZBQOSA-N CCNC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +NTQPFYYHBJAHBS-WSSFADSRSA-N CCCNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 4.5 7.0 gram-negative +GOAJWWUGELTCFY-ZEZYUPADSA-N CC(C)CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 7.0 gram-negative +FZHNZEZZESBNHG-OAQYLSRUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)NCCO)C(=O)NO spark 6.0 gram-negative +HTAYPCUPPCAPES-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1CCOC1=O)C(=O)NO spark 5.5 gram-negative +ADFBLWNBWWERRM-XMMPIXPASA-N COC1=CC=C(NS(=O)(=O)C2=CC=C(S2)C#CC#CC2=CC=C(C=C2)C(=O)N[C@H](C(=O)NO)C(C)(C)N)C=C1 spark 5.5 gram-negative +KZLTZYIRHDFBFI-UHFFFAOYSA-N NC1(CCOCC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.5 gram-negative +OLXHCDMMQHBHRQ-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CCC(O)=O)N=C1)C(=O)NO spark 5.5 gram-negative +NDDOIFUZBKCSJV-MRXNPFEDSA-N CC1(C)N=C(N[C@@H]1C(=O)NO)C1=CC=C(C=C1)C#CC#CC1CC1 spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +RYYQPMPALCWTGL-MQDFFIGUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CSN=C1)C(=O)NO spark 6.0 gram-negative +ZLZDNKRMPJHTHW-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC=C1CCS(=O)(=O)CC1)C(=O)NO spark 6.0 gram-negative +NMBSAVPJINOPRH-INIZCTEOSA-N CC(C)(O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +DJOIPJNBMOOXOF-SYDKUHOFSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C=C\CC2CC2)C=C1)C(=O)NO spark 4.5 6.0 [] [] [] gram-negative +DZHZMAGTZKJBRK-LJQANCHMSA-N COCCN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +QOOWUGLIGYYQGC-LLCTXKFZSA-N CC(C)(NC=O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CNCC(F)(F)F)C(=O)NO spark 5.0 gram-negative +UMIAQWJOYANQBR-REMYHPOOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CC1CC1)C(=O)NO spark 5.0 7.0 gram-negative +DLDSWEKHLNCVAH-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC=C1CCOCC1)C(=O)NO spark 5.5 gram-negative +AAFRNZBFKQVZSQ-LLCTXKFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CN(CC(F)(F)F)C=O)C(=O)NO spark 5.0 gram-negative +BEIOZSQRNMJCRU-SJDLMVEWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CNCC(F)(F)F)C(=O)NO spark 5.0 gram-negative +QGFHFLOCLXMBNA-BIENSFFJSA-N CCOC\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +CQIHLEUKDRKGSL-MECSIWFOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C(\CNO)NO)C(=O)NO spark 5.0 gram-negative +FWULGVZYIWZRHM-QGZVFWFLSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCNC1CC1)C(=O)NO spark 6.0 gram-negative +PZUCNTUKFLNQPS-HEISKVJNSA-N C[C@@H](O)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)C(=O)NO spark 5.0 5.0 gram-positive +BIGZZGFGFPABRP-QGZVFWFLSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1C=CN=C1)C(=O)NO spark 4.0 5.5 gram-negative +ZSSSSDSJDIJPTQ-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(N)N=C1)C(=O)NO spark 6.0 gram-negative +COSWZGSCIVDSTF-ROJDOSBLSA-N CCCC#C\C=C\C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FQUXAMQQCLZCTD-FYCOFBDGSA-N CCC\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 6.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SSXQQIJCZPJQQM-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCOCC1)C(=O)NO spark 6.0 gram-negative +YOQLMMFQOBCRGM-MRXNPFEDSA-N CC(C)(C)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SOIQCOPWIASAIS-NZSAHSFTSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1CC[C@H](O)CC1)C(=O)NO spark 6.0 gram-negative +PSENHCWZJSARPL-UHFFFAOYSA-N NC1(CC1)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +NTTWVFKCCTWAMS-WGLAMXGCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2CCCC2)C=C1)C(=O)NO spark 5.0 6.0 gram-negative +YAIXBTNGRPGISO-QGZVFWFLSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CN=C1)C(=O)NO spark 5.0 gram-negative +IMCMKXGVDAZSBY-GOSISDBHSA-N CC(C)CCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 4.5 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +DSYSLDAEVPFEJW-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CS1)C(=O)NO spark 6.0 gram-negative +KLELGPUIUJYDJM-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1CCCC1)C(=O)NO spark 5.0 6.0 gram-negative +VMSCDNMFFCZSRN-HXUWFJFHSA-N CCOCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.5 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +IQNHFBJYXHVFEX-MRXNPFEDSA-N CCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +PJXAMOHTBKKPNR-VLIAUNLRSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(OC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +ZEDUESLABWRTAI-HSZRJFAPSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +LZHKEVPRZKBZBB-MJICGBHWSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=NC=C1)C(=O)NO spark 6.0 gram-negative +WWFSEYVEEHWWFO-OAHLLOKOSA-N CCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +XDONKBRRCCFAPJ-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 4.5 6.0 gram-negative +NCNCBGUUOUYNHC-ZHUMYQIHSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 6.0 gram-negative +VZPZGNAAIOCDOS-VLIAUNLRSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(COCC(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +QPFIYQPNDBMUDE-FQEVSTJZSA-N ONC(=O)[C@H](CNC(=O)CNC1CC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1 spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UAHKRVWACMYXBW-DBDDCMGASA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CC(F)=C2)C=C1)C(=O)NO spark 6.0 gram-negative +UCMLTBFGJZWMLJ-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(F)C=C1)C(=O)NO spark 7.0 gram-negative +UVXHBBQDYSNZLM-VLIAUNLRSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +OLBHVULNQYZWSZ-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(N)C=C1)C(=O)NO spark 7.0 gram-negative +YVMDNOZJIQZRAW-UKDOJXAYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(Cl)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +JSSIVMGCBGGBKT-DYVFJYSZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CN1C)C(=O)NO spark 6.0 gram-negative +ZRLSQZDMNDGFBL-UKDOJXAYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(C=C2)C(F)(F)F)C=C1)C(=O)NO spark 5.0 5.0 gram-positive +VININNLMPLYAAX-KVEHSOFYSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C(F)=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +HQCQZXVPGLSSFA-GUYCJALGSA-N C[C@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +UFSCQVFFNNBDQK-QFIPXVFZSA-N ONC(=O)[C@H](CNC(=O)CNC1CC1)NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CC=C1 spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YACRELSMXDWONZ-VGSWGCGISA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC(C)(C)C)C=C1)C(=O)NO spark 6.0 gram-negative +WECDOEXJARGDBC-JTSKRJEESA-N C[C@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +SVYYERZLTQCHJI-KDOFPFPSSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CC=C1)C(=O)NO spark 6.0 gram-negative +YYCHBZPDJGWATQ-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=C(F)C=CC=C1)C(=O)NO spark 5.0 6.0 gram-negative +IRLMALLWMGGKRQ-WBWQZSBCSA-N CO[C@H](C)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CNC3CC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +PUKXYOMGNJUYJF-ZAOIQFLMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +XMVPVOWMYUMTPE-XKTARYJHSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +GIBPYJRQLDGWMA-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CCO)C=C1)C(=O)NO spark 6.0 gram-negative +SEGGMEYTABOWJK-SGOMTHPWSA-N OCC1=CC=C(\C=C\C#CC2=CC=C(C=C2)C(=O)N[C@@H](CNC(=O)CNC2CC2)C(=O)NO)C=C1 spark 6.0 gram-negative +LJVJBBSCUMGMPO-FERYEXAHSA-N CCOCC1=CC=C(C=C1)C#C\C=C\C1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 4.0 6.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +YNUFZHTVUSOTKX-JFJMSNSPSA-N COCC1=CC=C(C=C1)C#C\C=C\C1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 4.0 6.0 [] [] [] gram-negative +IPNTUJRSRSDAJD-DJJJIMSYSA-N [H]C(N)C(=O)NC1=C(C=CC=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@H](C)O)C(=O)NO spark 4.0 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-positive +ZDRPKYSXJSLEAS-DVECYGJZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +LSFJBEOQMUYTKN-QRWLVFNGSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +HHRMHEZYEACTBT-ACJLOTCBSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC(N)=N)C=C1)C(=O)NO spark 4.5 gram-negative +RNAFBPLCSUTSOT-ZGVNINRLSA-N OCC1=CC=C(C=C1)C#C\C=C\C1=CC=C(C=C1)C(=O)N[C@@H](CNC(=O)CNC1CC1)C(=O)NO spark 5.0 [] [] [] gram-negative +GJVGBBMIJVEZKT-OSPHWJPCSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC3=C(C2)C=NN3)C=C1)C(=O)NO spark 6.0 gram-negative +SHFKEMONIBQNPI-AMVUTOCUSA-N ONC(=O)[C@H](CNC(=O)CN1CCC(O)C1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DVFSTDMXXFVYBY-RVFWZGNUSA-N C[C@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CNC3CC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +WONJJVNMMXJAJD-IBGZPJMESA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(NC(=O)CN)=CC=C1)C(=O)NO spark 5.0 gram-negative +ARICICHVVWBKHZ-SFHVURJKSA-N CC1=CC(=CC=C1NC(=O)CN)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +JJKCWUGWFURFJW-NRFANRHFSA-N ONC(=O)[C@H](CNC(=O)CN1CCOCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +NTIJJFTURLUGBU-UZLBHIALSA-N [H][C@](C)(O)[C@H](NCC1=CC=C(C=C1)C#CC#CC1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +BRCSFXWSUNPOQB-JTQLQIEISA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO spark 4.0 gram-negative +RQZBHCXHUBKMJA-MUWHJKNJSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(I)C=C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YQQXJTDLVPMHEJ-VWLOTQADSA-N ONC(=O)[C@H](CNC(=O)CNC1CC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UCHHHPNOSSAFFN-JFAKYYBVSA-N CN(C)CC(=O)NC[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 5.0 gram-negative +MKUWLNYXBDPWNC-JIBKAZCMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +HDDWCHUNZYVDMN-HFTMMRDMSA-N CO[C@H](C)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 5.0 gram-negative +OYSLMPMJPJZQPW-YIYOWZECSA-N C[C@@H](O)[C@H](NS(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +IFYCCBBSNJGXJB-JPYJTQIMSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCN(C)CC2)C=C1)C(=O)NO spark 5.0 gram-negative +DPSWEIGACACNGT-ZSRQPXCUSA-N [H]\C(C#CC1=CC=C(CN2CCOCC2)C=C1)=C(/[H])C1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 gram-negative +OVGUGUMCSZCZNO-QHCPKHFHSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1CC1 spark 4.0 6.0 gram-negative +IXOSVZAGIVIAFU-QFIPXVFZSA-N CNC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +LDVXWYWTCLHAOX-QFIPXVFZSA-N NC[C@H](N1C=NC2=CC(=CC=C2C1=O)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +WCYZHXUXQYHPEV-NRFANRHFSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC2CC2)C=C1)C(=O)NO spark 5.0 gram-negative +JBAYYLOQJLANIJ-UHFFFAOYSA-N ONC(=O)C(CC(F)(F)F)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +FSMICIOMLDMWFP-QHCPKHFHSA-N ONC(=O)[C@H](CCC#N)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 gram-negative +HFQMMORVEZWEJB-UHFFFAOYSA-N ONC(=O)C(CC1CCOCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] [] gram-negative +BFWCJDBPJAQDIQ-ACJLOTCBSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +UGARHKFUIVYVRI-DEOSSOPVSA-N CN(C)CC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +LQYFROXMDYRBHU-QHCPKHFHSA-N CC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +VIPZWKWYGVVGEJ-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CC(F)=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 5.0 gram-negative +JARPFYASEMOCRJ-QFIPXVFZSA-N NC[C@H](NC(=O)C1=CN=C(C=C1)C#CC1=CC=C(CN2CCC3(CC2)OCCO3)C=C1)C(=O)NO spark 5.0 gram-negative +YFJGZBFNCFGXIZ-SANMLTNESA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1CCCCC1 spark 4.0 5.0 gram-negative +SQUFUMOTIYYNDP-XXBRFSHSSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C1CC1C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +BGTFECMVIVJLFI-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CN=C(C=C1)C#CC1=CC=C(CN2CCC(F)(F)CC2)C=C1)C(=O)NO spark 4.5 gram-negative +WRUJITBGGCYBRF-NRFANRHFSA-N CS(=O)(=O)N1CCN(CC2=CC=C(C=C2)C#CC2=NC=C(C=C2)C(=O)N[C@@H](CN)C(=O)NO)CC1 spark 5.0 gram-negative +PAOAVSXYGCLLTG-MOUTVQLLSA-N OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +BOVLLCPOPJZKON-NRFANRHFSA-N NC[C@H](NC(=O)C1=CC(F)=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +PRQPXJSFOKHJCO-DEOSSOPVSA-N CN(CC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO)CC1=CN=CC=C1 spark 5.0 gram-negative +MVVKHHTVSWMBTM-UHFFFAOYSA-N CC(C)(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +FVXKGNHEDBNVEM-REXGUNQQSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C/C2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 5.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +RGPMCGREXVGKKH-PBBNMVCDSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C2=CC(O)=CC=C2)C=C1)C(=O)NO spark 5.0 gram-negative +XEMASHALEFAAAX-PBBNMVCDSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C2=CC=C(F)C=C2)C=C1)C(=O)NO spark 5.0 gram-negative +QVJQIPFJCNYJGZ-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=NC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +WPDITFRVWKMFMY-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C(F)(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +LUOHPOSSXSGMFF-LOOXXMCZSA-N CCOC(=O)C1CCCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)C1 spark 5.0 gram-negative +VHTQLOCZKCYTKE-KWKDFTITSA-N CCN(CC)C(=O)C1CCCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)C1 spark 5.0 gram-negative +YJCOGXFOVVBHQU-LOOXXMCZSA-N CCOC(=O)C1CCCCN1CC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 4.0 5.0 [] [] [] gram-negative +QUUPWQLAHAYBJU-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CN=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +LIBITSRXOBUOPX-GIJLVODISA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CC3CC2CN3)C=C1)C(=O)NO spark 4.0 gram-negative +SDVKXTMCISZGRM-KSFYIVLOSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCNC(=O)C2)C=C1)C(=O)NO spark 4.0 gram-negative +XNRYSMMGQPHNOS-YADARESESA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CCCN(C)C)C=C1)C(=O)NO spark 4.0 gram-negative +GWAMBXKSMFYNRQ-GAJHUEQPSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCCC2=CNC=N2)C=C1)C(=O)NO spark 4.0 gram-negative +IJDHQHQIHJZGIC-HTAPYJJXSA-N C[C@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +BWRBDSMROKDWGB-JPYJTQIMSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CCN(C)C)C=C1)C(=O)NO spark 5.0 gram-negative +RLRCRQDJYQTGQW-JPYJTQIMSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCN(C)CC2)C=C1)C(=O)NO spark 5.0 gram-negative +GAHMLJGTSPWHOO-VFNWGFHPSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 4.0 6.0 gram-negative +DGGKRIGJIQRXQD-NSHDSACASA-N CCCC1=CC(=CC(OC)=C1OC)C1=N[C@@H](CO1)C(=O)NO spark 5.0 [] [] [] gram-negative +WJIOREZYGFBZTR-NLNFPOJYSA-N CC(C)(N)[C@H](NC(=O)C12CC(C1)(C2)C#CC#CC1CC1)C(=O)NO spark 5.5 gram-negative +HWZXVCKCIXMNTR-FXAWDEMLSA-N CO[C@@]1(CCS(=O)(=O)C1)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +GVVHSBJEHXOBOO-BHWOMJMDSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC[C@H](O)CO)C(=O)NO spark 4.0 gram-negative +SEDWEFOWVJTSMV-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(C)=O)C(=O)NO spark 5.0 gram-negative +FCBIZCJRVIOSGC-UHFFFAOYSA-N COC1(CCNCC1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +HWPICSBUWUIUHA-DVKDBIPTSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +QVQHZORAUGAARX-MRXNPFEDSA-N COC1(CS(=O)(=O)C1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +JSCQAODLZJPPAR-VUUHIHSGSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C1(O)CCNC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +VKLPVYCWRUYWSE-LIEFSGRHSA-N C[C@H]1NC[C@]1(O)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +LNBHITFXBRBPPD-UHFFFAOYSA-N CNC1(CNC1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.5 [] [] ['Alkaloids'] gram-negative +SPORJSMOHXBQGX-GCZXYKMCSA-N CC(C)(NC1CC(O)C1)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +WDAVKFWLLIBYOX-GFCCVEGCSA-N CC(C)(N)[C@H](NC(=O)C#CC1=CC=CC=C1)C(=O)NO spark 5.0 gram-negative +QXILBZRLUSTAJH-MRVPVSSYSA-N CCC#CC(=O)N[C@H](C(=O)NO)C(C)(C)N spark 3.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +LUBRFATXVSNMJY-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C1CNC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WOXYBBZQUZGYLL-MBVDDHJVSA-N C\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NC=O spark 6.0 ['Fatty alcohols', 'Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SLYIBXGYKUDDEM-UHFFFAOYSA-N COC1(CC(O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +MNIFIHAFHHRRTA-UHFFFAOYSA-N CC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CNC1 spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FDJKGWFDSRQUME-HZPDHXFCSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NC(=O)[C@@H]1CCOC1 spark 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +KGRJQPJGAAZVEZ-UHFFFAOYSA-N CN(C(=O)C1=CC=C(C=C1)C#CC#CCCO)C1(CCC1)C(=O)NO spark 4.0 gram-negative +YURSUVVRAMYSTR-XLLULAGJSA-N CC(C[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)S(F)(F)(F)(F)F)(C(=O)NO)S(C)(=O)=O spark 5.5 [] [] ['Alkaloids'] gram-negative +GYNKABFXKFEOSM-YOEHRIQHSA-N CC#CC1=CC=C(C=C1)N1C[C@H](C[C@@](C)(C(=O)NO)S(C)(=O)=O)OC1=O spark 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +IJTMQBGKKKWNGZ-VQIMIIECSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)[C@@]1(O)CCNC1 spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +BBFLFNMFAVVBOF-WMLDXEAASA-N CC#CC1=CC=C(C=C1)C(=O)N[C@@H](C(=O)NO)[C@](C)(O)C1CNC1 spark 3.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +BMUDEEMEXWYGDA-MRXNPFEDSA-N CC1(CNC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.5 gram-negative +WKWAXPLPBCXYLS-RBUKOAKNSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)[C@H]1CCNC1 spark 5.0 gram-negative +BYIBDSZIPMDGOD-GOSISDBHSA-N CC(C)(SC1CNC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +MOGXNINZMYWFHN-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +FRRNXKVQKVSCDJ-WMLDXEAASA-N CC#CC1=CC=C(C=C1)C(=O)N[C@@H](C(=O)NO)[C@](C)(O)CN(C)C spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +GTRZUQVFQKQSOE-UHFFFAOYSA-N CN1CC(C1)(C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(C)(=O)=O spark 5.0 gram-negative +LOOXJLMAZWWOGT-SJORKVTESA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@H]1COCCN1)C(=O)NO spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +PYKAFMXKVURENS-GARXDOFDSA-N OC[C@@H]1C[C@H]1C#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CNC1 spark 5.0 [] [] [] gram-negative +GHDKAIXKNXHOOP-UHFFFAOYSA-N CS(=O)(=O)C1(CNC1)C(NC(=O)C1=CC=C(Br)C=C1)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +RSGLHYSPDSHAAB-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 6.0 [] [] ['Alkaloids'] gram-negative +MOPYQGVNBDBHNT-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(F)C=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VXQDPGPKYJYEEH-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)C1=CC=NC(F)=C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZNFUYBOFBWMRQK-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(Cl)C=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NXAXFNCBUILPDX-UHFFFAOYSA-N CC1=C(C(NC(=O)C2=CC=C(C=C2)C#CC#CCCO)C(=O)NO)C(O)=NO1 spark 5.0 gram-negative +NMFVSAAFAHKHIN-GFCCVEGCSA-N CC(C)(N)[C@H](NC(=O)N1CCC(CC1)OCC1CC1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +DKEZHZSXIVAFQN-UHFFFAOYSA-N CC1=NC=NC(C)=C1C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.5 gram-negative +RNESJMJOUMOFBE-SSDOTTSWSA-N CC(C)(N)[C@H](NC(=O)N1CCCC(F)(F)C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +CAFPYIJJXXEJCS-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)N1CCN(CC(F)F)CC1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +SESLJYIZPSGLLA-SNVBAGLBSA-N CC(C)(N)[C@H](NC(=O)C1CCC2(CC2)CC1)C(=O)NO spark 4.0 [] [] [] gram-negative +WYUASLKESJGIHX-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1CC2(CCC2)C1)C(=O)NO spark 4.0 [] [] [] gram-negative +ICURVQYUPSXBBY-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)C1CC(C)(C)C1)C(=O)NO spark 4.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-negative +UUQRSMVZFBFVQX-GFCCVEGCSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO spark 6.0 gram-negative +JDVVKSTYZPFBAP-MRXNPFEDSA-N CNS(=O)(=O)CCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 [] [] [] gram-negative +GTESVRQVTYYXOR-LLVKDONJSA-N CC(C)([C@H](NCC1=CC=C(OC(F)(F)F)C=C1)C(=O)NO)S(C)(=O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +BAMJCLHEUYDGHW-CABCVRRESA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@H]1COC(=O)N1)C(=O)NO spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZILWWQLZSFKEGP-UHFFFAOYSA-N COC1=CC=C(C(F)=C1)C1=CC(=O)N(CCC(C)(N2C=NN=C2C)C(=O)NO)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +RVXKDDWOCLRHIC-LJQANCHMSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)CC1=NOC=C1 spark 6.0 gram-negative +QERVRLWKJDEPAD-ZSPYCGJVSA-N CC(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@@](O)(CO)C1)C(=O)NO spark 6.0 gram-negative +LEWQEWMMBFFXQI-SECBINFHSA-N NC1(COC1)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +VMRRTAVZNBOGAN-GFCCVEGCSA-N CC(C)S(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +LQUVWFGBEGWIKT-UHFFFAOYSA-N CC(CCN1C=CC(=CC1=O)C(F)(F)F)(C(=O)NO)S(C)(=O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +WFWHVKMQDPOCJG-SNVBAGLBSA-N CC(C)([C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO)S(C)(=O)=O spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +RBHSZCBERGYUJZ-LLVKDONJSA-N CCC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +USIDWZZPXXEQST-SECBINFHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +XFBFFKMNWCOELU-SNVBAGLBSA-N COC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 ['Dipeptides', 'Simple amide alkaloids'] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MVZPTRYROGPRNX-OUNSHVDWSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)NC1COC1)C(=O)NO spark 6.0 gram-negative +XUKNVFMSBDLKIL-GOSISDBHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CC(F)F)C1)C(=O)NO spark 6.0 gram-negative +DGQCWUQPMXGDDE-HNAYVOBHSA-N CN[C@@H](C)C(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HXPXRCJOMVXJIO-KBXCAEBGSA-N C[C@H](N)C(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IRLWQUXKIFKEAV-CYBMUJFWSA-N CC1=NC=C(S1)C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DFOHIBGDXUNRDX-XARUKTKKSA-N C[C@H](O)\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.5 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +IWWXFEMFTRLZSY-ZDIYHFPSSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C(O)CO)C(=O)NO spark 5.0 gram-negative +VVCFIVSIRFINMM-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(=O)NC=C1)C(=O)NO spark 6.0 gram-negative +BPEQNWOFTUPMDC-ZYMOGRSISA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CCC(O)CC1)C(=O)NO spark 6.0 gram-negative +MNCROAWGEZEDRJ-CJNGLKHVSA-N CN[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +GUCQHXHTSJPQFD-YLJYHZDGSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1CCN(C1)C1COC1)C(=O)NO spark 5.0 gram-negative +JQJMEJGTLGWXGV-QGZVFWFLSA-N [H]C(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] [] ['Alkaloids'] gram-negative +LQKODTPLIDKNIV-UHFFFAOYSA-N CNC(=O)C(C)(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +LMMVGCASOQPNQB-UHFFFAOYSA-N CNC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +ZKHZMTNHNORZRK-OAHLLOKOSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +MRSQIJCUHKGOKS-QGZVFWFLSA-N CC(=O)NCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 [] [] [] gram-negative +RRWGMQAIKHSUFO-LJQANCHMSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(C)=O)C(=O)NO spark 6.0 gram-negative +GFQZGOMCQSUTBL-BOCKYXSRSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1CC[C@](O)(CO)CC1)C(=O)NO spark 5.0 gram-negative +LWGSGYVAMVHCPC-XJKSGUPXSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H](C)O)C(=O)NO spark 6.0 gram-negative +LEGWRQXUVIJHRJ-BWPNAZKDSA-N CC1=CC(=NO1)[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 5.0 gram-negative +VTYCHJNBKDCMMC-JADVHCIQSA-N CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@H](C[C@@H](N)[C@H](O[C@@H]3OC(CNC[C@@H]4C[C@H]4C#CC#CC4=CC=C(C=C4)C(=O)N[C@H](C(=O)NO)C(C)(C)N)=CC[C@@H]3N)[C@H]2O)NC(=O)[C@@H](O)CCN)OC[C@@]1(C)O spark 5.0 5.0 gram-positive +BFMCQUPDCJXNNF-YSPPHNQVSA-N CNC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +UHUJPUNVGYCKHW-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(=O)CO)C(=O)NO spark 6.0 gram-negative +ZQONPUVQSKKUJE-DAWZGUTISA-N CSC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1CO)C(=O)NO spark 6.0 gram-negative +SPOOHZWZUDKEDK-UHFFFAOYSA-N CNC(C)(C)C(NC(=O)C1=CC=C(C=C1)C#CC#CCO)C(=O)NO spark 6.0 gram-negative +FQZGTLTZUWKWFE-QGZVFWFLSA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +MLBFLFZUYZCKDH-ZVAWYAOSSA-N OC[C@@H]1CC1C#CC#CC1=CC=C(C=C1)C1=CC(C(=O)NO)=C2C=NC=CC2=N1 spark 6.0 [] [] [] gram-negative +TUIWXFKXYVCMLK-CYBMUJFWSA-N CC(C)(O)C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FBVVASNDQRAZJO-FVHOHYNISA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2C[C@@H]2CO)C=C1)C(=O)NO spark 6.0 gram-negative +UQGJENVTOUKEFQ-AQCCAAQSSA-N CCC(=O)OC[C@@H]1CC1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 7.0 ['Iridoids monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +KGGFRCAVRYKXMJ-UHFFFAOYSA-N CS(=O)(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NO spark 3.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WNNOXQXLUYNCDZ-FAFZWHIHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCC(CO)C1)C(=O)NO spark 6.0 gram-negative +SZXCIUMEKBPJJF-FBMWCMRBSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CNC(=O)C1)C(=O)NO spark 5.0 gram-negative +ACEGXVJFRRFEPP-UUSAFJCLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCC(C1)=NOCCO)C(=O)NO spark 6.0 gram-negative +FNIUVUFSGYWXPM-KDOFPFPSSA-N CCN[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +GQNUACCXVCJXAY-KDOFPFPSSA-N C[C@H]([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO)N(C)C spark 6.0 gram-negative +YZOMUDIQOHSBOZ-LRTWJKLMSA-N [H][C@@]1(CC1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N)[C@H](C)O spark 6.0 gram-negative +PWXAYMCAOWMIQS-QLVMHMETSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@](C)(O)C1)C(=O)NO spark 5.0 6.0 gram-negative +PWXAYMCAOWMIQS-CEQIKUNHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@](C)(O)C1)C(=O)NO spark 6.0 gram-negative +PWXAYMCAOWMIQS-FIWNRLKKSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C)(O)C1)C(=O)NO spark 6.0 gram-negative +FXEHKBWPAMYZFY-OKZBNKHCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@H]1C(C)(C)O)C(=O)NO spark 6.0 gram-negative +CHNRAJKCHKKMTM-QGZVFWFLSA-N CCNC1=NC=C(S1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 7.0 [] [] ['Alkaloids'] gram-negative +BFHGSBQABNMHHE-LRTDYKAYSA-N CCON=C1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 7.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +QRKHVKYXEUXZPS-YLQDUIJDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC\C(C1)=N\O)C(=O)NO spark 6.0 gram-negative +AZFGWLBMBXLIOT-NMLBUPMWSA-N [H][C@@]1(COCCN1C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@H]1CO)C(=O)NO spark 5.0 gram-negative +JWEMJRXJRSZTRN-HXUWFJFHSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(C)=O)C(=O)NO spark 6.0 gram-negative +XBYCDARTEOIGLX-BHIYHBOVSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@H](O)C1)C(=O)NO spark 7.0 gram-negative +JOEXXSRTMVIBQP-HXUWFJFHSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CCO)N=C1)C(=O)NO spark 6.0 gram-negative +GFUZFDQLCRXJOA-UKKPGEIXSA-N NC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@@H]1CO)C(=O)NO spark 6.0 gram-negative +LUSGRRFMYLDMQQ-OAQYLSRUSA-N CN1CCN(CC1)C1=NC=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BAHRBTKBXCJTOO-WHCXFUJUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(S1)N1CCC(O)C1)C(=O)NO spark 6.0 gram-negative +NQNZKYPVKNYTTI-QRIPLOBPSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCOC1)C(=O)NO spark 5.0 gram-negative +MNFBMLOFFHJETB-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CNC1)C(=O)NO spark 5.0 gram-negative +VJFRUGVVSFUCIU-QGZVFWFLSA-N CNC(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +DBJSSYCSNGZNNY-GOSISDBHSA-N CCNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCC1)C(=O)NO spark 6.0 gram-negative +RTGJJYQTHWQLCO-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CCCC1)C(=O)NO spark 5.0 6.5 gram-negative +UCJZFPMKMUEPSQ-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCCC1)C(=O)NO spark 6.0 gram-negative +YPDPGHWJUCNNBH-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)COC1)C(=O)NO spark 6.0 gram-negative +JKTKKCSZDAKBLV-GVDNPHFKSA-N CS(=O)C\C(NO)=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 [] [] [] gram-negative +QLSORUGNSZMETK-LJQANCHMSA-N OCCNC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +BGTZBBLLWCFEJP-LJQANCHMSA-N CN(C)C1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.5 gram-negative +AKSNVZBQBVFQMG-NZURWCHMSA-N NC1(CCC1)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CNN=C2)C=C1)C(=O)NO spark 6.0 gram-negative +HYXHAHDAUJTONC-ZLQZBKBYSA-N CCN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 7.0 gram-negative +PMKPWUOVMZSUNK-HXUWFJFHSA-N CCN(CC)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +UMARIOVHKUILKL-UHFFFAOYSA-O C[N+]1=C(C=CC=C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +HGOSKICUDKRTQQ-LJQANCHMSA-N CCNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(C)N=C1)C(=O)NO spark 7.0 gram-negative +GHTQLDLSBGIAFF-NHWIRDQDSA-N CC(C)(NCC(O)CO)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 6.0 gram-negative +OTVFQZBPFRCCOM-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C1=NC=CC=C1 spark 6.0 gram-negative +CWVQEPDBUUMZHU-LJQANCHMSA-N CC(C)NC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +RWNLWHPTCMSEON-HSTAZWAASA-O CC(C)(NCC[N+](C)(C)C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 5.0 gram-negative +OVARBWVAUTVPJY-SFHVURJKSA-N CC(C)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 4.5 6.0 gram-negative +SHABGFWALUYWIR-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1CCCC1=O)C(=O)NO spark 5.0 gram-negative +XYCNVUNVIVVQOO-OAHLLOKOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=NNN=C1)C(=O)NO spark 5.0 gram-negative +HDYQMLLQWPKQTQ-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)S(=O)(=O)NC1CC1)C(=O)NO spark 6.0 gram-negative +XSXSBHFLRAGNMI-NJELEJDNSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CSC=C2)C=C1)C(=O)NO spark 7.0 gram-negative +BVQUSLCVMKLGLN-LLCTXKFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CN=CS2)C=C1)C(=O)NO spark 6.0 gram-negative +UNSNTUJGOIQHDA-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CC(O)=O)N=C1)C(=O)NO spark 5.0 gram-negative +ZITVIJXSFDNFHI-CQSZACIVSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(F)(F)F spark 6.0 gram-negative +FEDODPBWKPWQAD-ZLHKHBAESA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC(F)=C1)C(=O)NO spark 5.0 6.0 gram-negative +YKFWBMZZPNPXMT-MQDFFIGUSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CN=CO1)C(=O)NO spark 6.0 gram-negative +LWRLVCIDQMAPGT-HNQUOIGGSA-N NC1(CC1)C(NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 6.0 gram-negative +IHAZQMBABVZNEP-QGZVFWFLSA-N CC(C)(NC=O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNN=C1)C(=O)NO spark 6.0 gram-negative +QXKLGDBBZFXDQE-QFIPXVFZSA-N CC(C)(N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +DQDVHQOKSUAMCP-ZHACJKMWSA-N CCCC#CC#C\C=C\C1=CC=C(C=C1)C(=O)NC(C(=O)NO)C(C)(C)N spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +GSWNNFSEDREBML-OAHLLOKOSA-N CC(C)=CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ABVYTGFVZGKWSO-MVGZEHJDSA-N CCC#C\C=C\C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +QFFGAIGRECZTTK-UHFFFAOYSA-N ONC(=O)CC1=NC2=CC=CC=C2N1CCCC1=CC(=CC=C1)C(O)=O spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ZLGYXDMRGHJFPL-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC=C1CCOCC1)C(=O)NO spark 7.0 gram-negative +APDRRKVNKDBZJY-LJQANCHMSA-N CNCC1=CC=C(S1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +XZPNWLJDXJITBM-VUCLYDPNSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C(/Cl)\C=C\C2=CC=CS2)C=C1)C(=O)NO spark 5.0 6.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +DPILKRSVKVLYIU-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CO1)C(=O)NO spark 6.0 gram-negative +SYLDHTJKDWDPHL-LLYBFZRZSA-N CC\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 7.0 ['Fatty alcohols', 'Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +OIIUTCDAHWUQRZ-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCNC1CC1)C(=O)NO spark 6.0 gram-negative +ICQKOEZWXMBWDV-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1CCCCC1)C(=O)NO spark 6.0 gram-negative +KVUVGJHWQQUEQC-UHFFFAOYSA-N NC1(CC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 6.0 gram-negative +QYNASLQRJYMEMN-CQSZACIVSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCF)C(=O)NO spark 6.0 gram-negative +XNKNDHVTKSQZBM-DYVFJYSZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1CC1)C(=O)NO spark 4.0 6.0 gram-negative +AIRXQLJXQBSKJU-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1CC1)C(=O)NO spark 5.0 7.0 gram-negative +XNGXPDSFGARSOP-QGZVFWFLSA-N CN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] [] ['Alkaloids'] gram-negative +UBWCTZKKYGPKRJ-UUCGHWEQSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +BWOMBJPCVZFFHF-MQDFFIGUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +ZAFRANVBCQJKHP-VLIAUNLRSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC2=C(NN=C2)C=C1)C(=O)NO spark 6.0 gram-negative +HBKKWABVLOADKB-HSZRJFAPSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +ALDXLQBYJOYKEE-IZGFRICZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2CCCCC2)C=C1)C(=O)NO spark 5.0 5.0 gram-positive +BJFAZURNRHGYBT-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1(O)CC1 spark 6.0 gram-negative +PLCGVAGNTFXWIQ-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCNCC1)C(=O)NO spark 5.0 gram-negative +JENFYZJWMBKJAT-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCCF)C=C1)C(=O)NO spark 6.0 gram-negative +VVHQDGBAFRDCKP-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(N)C=C1)C(=O)NO spark 6.0 gram-negative +XWOYFYRQCUTNIM-WEBJUUICSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CN=CC=C1)C(=O)NO spark 5.5 gram-negative +NEODSLIGJONOJE-OXUOGIBSSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2CC2)C=C1)C(=O)NO spark 4.5 6.0 gram-negative +QCRITILPKNUSIG-KDOFPFPSSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=NC=C1)C(=O)NO spark 6.0 gram-negative +LBIFEOGUWZFYRB-DOMZBBRYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(C)(C)O)C(=O)NO spark 5.0 gram-negative +SSXDZRDAIZCKBQ-MRXNPFEDSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=NC=C1)C(=O)NO spark 5.0 gram-negative +AGCXXCRENKZOEU-HXUWFJFHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +KEVZLQZLMWOQRE-KYEMNXJISA-N C[C@H](NCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO)C1=CC=CC=C1 spark 5.0 6.0 gram-negative +IDUFAKOORQMJDL-GOSISDBHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CC=C1)C(=O)NO spark 6.0 gram-negative +VSGRCZFNSHVAPK-DBDDCMGASA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CC(Cl)=C2)C=C1)C(=O)NO spark 5.0 5.0 gram-positive +OTHGRWIOXHLHHQ-QRWLVFNGSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCCF)C=C1)C(=O)NO spark 6.0 gram-negative +ZUUUJZQSFXIOLY-BTYIYWSLSA-N C[C@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +NQIVAPJSXXHTPV-HXOBKFHXSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CCCC2)C=C1)C(=O)NO spark 5.0 gram-negative +DTRRXZOMYQRXNE-VGSWGCGISA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(CCC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +ITVXHWBWIKKXNU-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CCN)C=C1)C(=O)NO spark 4.0 gram-negative +MWBSLVYKMMQDAC-ABAIWWIYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CN=CN=C1)C(=O)NO spark 5.0 gram-negative +KBIYNAOJMLOULW-UCQYBQKSSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +RVYVEDXVMSTAPI-XQEMQMARSA-N C[C@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +XIBGTKCKXBUWCQ-BEFAXECRSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CC=C1)C(=O)NO spark 5.0 6.0 gram-negative +YQTNZAKAQIVHFF-ZHRRBRCNSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CCC2)C=C1)C(=O)NO spark 5.0 gram-negative +NFWQSMWFBIGWGA-JFJMSNSPSA-N CO[C@H](C)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CO)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +OBIIRFXAHZHIMK-SANMLTNESA-N ONC(=O)[C@H](CNC(=O)CN1CCCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +FIZZEPZTEUABTB-GVTIMSHASA-N NC[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CO)C=C2)C=C1)C(=O)NO spark 5.0 gram-negative +GFDNBDFJUBKLFO-ACJLOTCBSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC(OC)=CC=C1)C(=O)NO spark 5.0 gram-negative +DVFSTDMXXFVYBY-KZQNCZHFSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CNC3CC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +XDOPRYMMRDXZLE-YSNSILARSA-N NC[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CNC3CC3)C=C2)C=C1)C(=O)NO spark 5.0 gram-negative +QEGSYYNZJBBYSX-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(NS(C)(=O)=O)=CC=C1)C(=O)NO spark 6.0 gram-negative +UAJWMSXKCHIMHA-SFHVURJKSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(=CC=C1)C(F)(F)F)C(=O)NO spark 5.0 5.0 gram-positive +VEWMAEUBSOMQFT-XCLFUZPHSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C#CC2=CC=C(NC(=O)CN)C=C2)C(OC)=C1)C(=O)NO spark 4.5 gram-negative +STOWUZVMCQDSJW-XATISFHKSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(NC(=O)[C@@H](N)CC2=CC=C(N)C=C2)C=C1)C(=O)NO spark 5.0 gram-negative +MZQHEEIVJDVVDY-CPJSRVTESA-N C[C@H](NCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO)C1=CC=CC=C1 spark 6.0 gram-negative +RUNQNAXYJHCUFV-QHCPKHFHSA-N CC(C)(C)OC(=O)NCCCNCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 5.0 gram-negative +IKVFIRLWULZJEF-LXXRFIIISA-N NC[C@H](NCC1=CC=C(\C=C\C2=CC=CC=C2)C=C1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +YURHMKBZHZYAOA-KRWDZBQOSA-N NC[C@H](NC(=O)C1=CC=C(C#CC2=CC=C(NC(=O)CN)C=C2)C(F)=C1)C(=O)NO spark 5.0 gram-negative +SAKHYYZNZJGVHO-ABAIWWIYSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C1=CC=C(C)C=N1)C(=O)NO spark 5.0 ['Dipeptides', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +NPXRQLPBWGKYNC-NDEPHWFRSA-N COC1CCN(CC(=O)NC[C@H](NC(=O)C2=CC=C(C=C2)C#CC2=CC=C(CN3CCOCC3)C=C2)C(=O)NO)CC1 spark 6.0 gram-negative +IGALMDHPHSOBLC-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(NC(=O)N2CCOCC2)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +ATZDZACLGDMOQI-YQVIQHHGSA-N CC(=O)NC[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +AJAUKPBQWSCRKZ-XKTARYJHSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +UFRXIFTXYMNGSN-JPYJTQIMSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCN(CC2)S(C)(=O)=O)C=C1)C(=O)NO spark 5.0 gram-negative +SQXRZCLLFFCZPW-SANMLTNESA-N ONC(=O)[C@H](CC1CCNCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +KITWSCZSYYUWPZ-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(C=C1)S(=O)(=O)N1CCOCC1)C(=O)NO spark 5.0 gram-negative +OTPPSVUQMKRFHT-JOCHJYFZSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +YZHYSYVQAGZYQK-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(O)C(F)(F)F spark 5.0 gram-negative +FDKGLICSGZLQOY-QHCPKHFHSA-N CS(=O)(=O)CC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +PXUUMOFKLYZRQK-DEOSSOPVSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1=CC=CS1 spark 6.0 gram-negative +RGANEUHHZXAAJX-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C(F)=C1)C(=O)NO spark 5.0 gram-negative +VYIYCQMBAXBFLA-NDEPHWFRSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C2=CC=C(F)C=C2)C(F)=C1)C(=O)NO spark 5.0 5.0 gram-positive +HDHDWICRTRUNTF-CLOONOSVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +UWKFZAGQRVRQQP-QHCPKHFHSA-N NCCNC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +GSGUKURWEOXEES-BBMPLOMVSA-N ONC(=O)[C@H](CN1CCC(O)C1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LAYZVCXVBRVKFM-INIZCTEOSA-N NC[C@H](NC(=O)C1=CC=C(N=C1)C#CC1=CC=C(CO)C=C1)C(=O)NO spark 5.0 gram-negative +RSVJYSJWRVIRCN-LJAQVGFWSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1CC2=C(C1)C=CC=C2 spark 5.0 gram-negative +RHAGLNZUJOYXFX-HSZRJFAPSA-N CC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +MSDVOSREFHOCTD-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(C(F)(F)F)C(F)(F)F spark 4.0 5.0 gram-negative +PRAAUYCBQZLFBV-QHCPKHFHSA-N NC[C@H](NC(=O)C1=CC(F)=C(C=C1)C#CC1=CC=C(CN2CCC3(CC2)OCCO3)C=C1)C(=O)NO spark 6.0 gram-negative +SBAXQNUOSQYCIP-JPYJTQIMSA-N CO[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +ZYOYCAORFMPFDY-ZHRRBRCNSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C(Cl)=C1)C(=O)NO spark 5.0 gram-negative +RQMOHACULYMPAT-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(OCC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +DAFBYUXIKFQCJN-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(NC(=O)C2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +UKRBHUYBOUYWDU-IBVKSMDESA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C(C)(C)C)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +IVVNZLODYCSLOX-CLOONOSVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CCO)CC2)C=C1)C(=O)NO spark 5.0 gram-negative +CMTGWGKJFMHJIA-LOOXXMCZSA-N CCC1CCCCN1CC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +JRBUTQDOGDUOME-FBFJCBDHSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CC(C)CC(C)C2)C=C1)C(=O)NO spark 5.0 gram-negative +AAMPKCPOFSACOC-JPYJTQIMSA-N C[C@@H](O)[C@H](NC(=O)C1=CC(C)=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +MXMHAORMRGZCHM-JPYJTQIMSA-N C[C@@H](O)[C@H](NC(=O)C1=C(C)C=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +BWRBDSMROKDWGB-FDDCHVKYSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CCN(C)C)C=C1)C(=O)NO spark 4.0 gram-negative +OMFOLOQAKYFYAM-HTAPYJJXSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCSCC2)C=C1)C(=O)NO spark 4.0 gram-negative +GAHMLJGTSPWHOO-YCRPNKLZSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 4.0 gram-negative +PDBWZBHRJFCSBM-OAQYLSRUSA-N NC[C@@H](NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +GYOXBOVMHUHMGL-QHCPKHFHSA-N ONC(=O)[C@@H]1CCCN1S(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] [] gram-negative +DAWPQRASOHXVQO-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CC(=O)N(C)C)C=C1)C(=O)NO spark 4.0 gram-negative +OIZVUARVTRLOPZ-CLOONOSVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CC2=CN=CC=C2)C=C1)C(=O)NO spark 5.0 gram-negative +SDVKXTMCISZGRM-ZHRRBRCNSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCNC(=O)C2)C=C1)C(=O)NO spark 5.0 gram-negative +IAZUHNRAHJYFHY-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CCO)C=C1)C(=O)NO spark 5.0 gram-negative +HCVCUMNEKUMWFW-XMMPIXPASA-N ONC(=O)[C@@H](CC1=CNC=N1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HCVCUMNEKUMWFW-DEOSSOPVSA-N ONC(=O)[C@H](CC1=CNC=N1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JTABDYGXUFDBIC-QHCPKHFHSA-N CSCC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +JDVGPYLJKQWYGM-VHWKEVPUSA-N CC(C)(N)[C@H](NC(=O)C12CC(C1)(C2)C#CC#CCO)C(=O)NO spark 4.5 gram-negative +FKGMWSUBHGIAGE-NLNFPOJYSA-N CC(C)(N)[C@H](NC(=O)C12CC(C1)(C2)C#CC#CC1CNC1)C(=O)NO spark 4.0 gram-negative +HWZXVCKCIXMNTR-YLJYHZDGSA-N CO[C@@]1(CCS(=O)(=O)C1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +GVVHSBJEHXOBOO-TZHYSIJRSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC[C@@H](O)CO)C(=O)NO spark 5.0 gram-negative +BUZSCLWJBWSUMW-UHFFFAOYSA-N CNC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +SRGVBEFOQDNINQ-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)N1CCN(CC1)C1=CC=CC=C1)C(=O)NO spark 5.5 [] [] ['Alkaloids'] gram-negative +OGGMEFPLGBJDCX-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C)C1)C(=O)NO spark 5.0 gram-negative +AGPRITCPNIFGPR-QGZVFWFLSA-N CCC1(CS(=O)(=O)C1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +DSHJNLVJPKOODJ-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCC(C)O)C(=O)NO spark 5.0 gram-negative +FTMUKPPELXIXIH-UGQGEIBHSA-N CO[C@]1(CN[C@@H]1C)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 6.0 [] [] ['Alkaloids'] gram-negative +XJPUSCPUDUPTHM-UHFFFAOYSA-N COC1(CN(C)C1)C(NC(=O)C1=CC=C(C=C1)C#CC)C(=O)NO spark 4.0 gram-negative +WUGMNWIFCWUPRO-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC=C(C=C1)C#CC)C(=O)NO spark 5.0 gram-negative +LMGHSGPFJNEVJO-GFCCVEGCSA-N CC(C)(N)[C@H](NC(=O)CCC1=CC=CC=C1Cl)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QYTDIRVADWOSLS-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC2(C1)CN(CCO)C2)C(=O)NO spark 5.0 gram-negative +KRZSBNSHRNFJKE-UHFFFAOYSA-N COC1(CS(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +TXOGHSYQVALSNF-ZCFIWIBFSA-N CC(C)(C)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 3.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KPAGTOXSYDEMTR-UHFFFAOYSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CS(=O)C1 spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +MXHBASOFXQQADG-UHFFFAOYSA-N CS(=O)(=O)C1(COC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +RFGRYGIIKCMULC-CQSZACIVSA-N CC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +YPZIMFCEXNPMEF-XLIONFOSSA-N C[C@@](O)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)C1CNC1 spark 3.5 gram-negative +IJTMQBGKKKWNGZ-QFBILLFUSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H](C(=O)NO)[C@@]1(O)CCNC1 spark 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FRRNXKVQKVSCDJ-PBHICJAKSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)[C@@](C)(O)CN(C)C spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +YWHOVDMZFIKLEF-UHFFFAOYSA-N CS(=O)(=O)C1(CCC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +ZMAWKANGUFCMID-UHFFFAOYSA-N CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CN(CCO)C1 spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +QMSVHJVKGZMJKC-MRXNPFEDSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)S(=O)(=O)CC1COC1 spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +NCQCBGZESQNJTQ-YSSOQSIOSA-N CC(C)(N)[C@H](NC(=O)C1CCC(=CC1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +KIYGPLPZGYBOFN-YSSOQSIOSA-N CC(C)(N)[C@H](NC(=O)C1CCC(=CC1)C1=CC=CC=C1)C(=O)NO spark 5.0 [] [] [] gram-negative +WAMAIXDEUZGICI-LLVKDONJSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(OC2CC2)N=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RQERLDJBIPSWNJ-GFCCVEGCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(OCC2CC2)N=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +KQZIZFCJNYRQGF-MRXNPFEDSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NCC1CC1 spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +PCDRRGRLJPROAL-GFCCVEGCSA-N CC#CCOC1CCN(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FKUKWXHOOWDMLG-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)N1CCCC(F)(F)CC1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BHTDUOQKZXCCCL-HXUWFJFHSA-N CN1CC(CS(=O)(=O)C(C)(C)[C@H](NC(=O)C2=CC=C(C=C2)C#CC#CCCO)C(=O)NO)C1 spark 4.5 gram-negative +QBNOQQJWDCFGSZ-SNVBAGLBSA-N CC(C)(N)[C@H](NC(=O)C1CCCCCC1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HUQFNHQVVJRSBA-LJQANCHMSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)CC1COC1 spark 5.0 gram-negative +BLNGEIKJVWGYRI-UHFFFAOYSA-N CC(C)=C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +XNMSRDWZLQBFEM-SNVBAGLBSA-N CC(C)(N)[C@H](NC(=O)C1CCC(=C)CC1)C(=O)NO spark 5.0 [] [] [] gram-negative +BIEIFQSSMSMDRU-OAHLLOKOSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCS(N)(=O)=O)C(=O)NO spark 5.0 gram-negative +XMGIJFZHPUEBBU-UHFFFAOYSA-N CN1N=C(C)C(C(NC(=O)C2=CC=C(C=C2)C#CC#CCCO)C(=O)NO)=C1C spark 4.5 gram-negative +NSRSCILNESILHZ-CQSZACIVSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1CC1)C(=O)NO spark 6.0 gram-negative +XQMLUPWXUCTNQJ-SSDOTTSWSA-N CC(C)(N)[C@H](NC(=O)N1CCCC1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DGBYKSRJVVFTBO-UHFFFAOYSA-N CC1=C(C(NC(=O)C2=CC=C(C=C2)C#CC#CCCO)C(=O)NO)C(C)=NN1 spark 4.5 gram-negative +ZUDYGCDDFCINSW-UHFFFAOYSA-N CC1=C(C(NC(=O)C2=CC=C(C=C2)C#CC#CCCO)C(=O)NO)C(C)=NO1 spark 6.0 gram-negative +ZKHZMTNHNORZRK-HNNXBMFYSA-N CC(C)(O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +ZYLXRPFPTPWKLU-QGZVFWFLSA-N CCS(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +ISAIIRJPUBQIIW-NQIIRXRSSA-N CC1=NOC(=C1)[C@](C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +HQISJLWFHYQEFJ-CYBMUJFWSA-N CN(C)CCS(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +UBYOYPHYKAZXIY-SECBINFHSA-N COC1=CC=C(C=N1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DJFUFZNXZGGAFD-OUNSHVDWSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)NC1CNC1)C(=O)NO spark 5.0 gram-negative +LZCNRJYKBYATKW-ZYMOGRSISA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CNCCO1)C(=O)NO spark 5.0 gram-negative +HXLUEMJNQGKWOU-WYADAEROSA-N [H][C@]12CNC[C@@]1([H])[C@@]2(C)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.5 ['Carane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +QRZFRPQVVARQFU-MXEMCNAFSA-N [H][C@@]12CN(C[C@]1([H])[C@H]2C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N)C1COC1 spark 6.0 gram-negative +XWMRNCIOGMUYQJ-ZYMOGRSISA-O CC(C)([NH3+])[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC#CC(O)CO)C(=O)NO spark 5.0 gram-negative +ABQABBCHSLUEPP-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCS(C)(=O)=O)C1)C(=O)NO spark 6.0 gram-negative +IEOMFVUIBIUHNK-CYBMUJFWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C1=NOC(CO)=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +COWVTLKEPJZQJD-OUNSHVDWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC[C@H](CO)CC1)C(=O)NO spark 6.0 gram-negative +DHIUACXUPFYOKE-XCWJXAQQSA-N CC(CF)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] [] ['Alkaloids'] gram-negative +IGTQSPAOVXBWJN-CJNGLKHVSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCOCCO)C(=O)NO spark 6.0 gram-negative +QNJGAXKOIMIBHY-AXOLYNHLSA-N CC(C)(N)[C@H](NC(=O)C12CC(C1)(C2)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +FSBVLVQMTXMBGD-QQOXCAACSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CN(C1)S(C)(=O)=O)C(=O)NO spark 6.0 gram-negative +ZLECNNPHZONYHJ-UKINESCASA-N [H]C(=O)N1CC(C1)\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.5 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +VVMNIJJSROXMAF-IEBWSBKVSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1CCN(CCO)C1)C(=O)NO spark 6.0 gram-negative +JFDJKYHTJBUAQU-IAOVAPTHSA-N C[C@@H](CO)[C@H](O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +VMIVMBYKJBYDDI-KDOFPFPSSA-N C[C@@H](NC(=O)CCN)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.5 gram-negative +VTQMMUFFWIJSNM-KDOFPFPSSA-N CNCC(=O)N[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +IRELRZLOUODZKC-DYVFJYSZSA-N C[C@@H](NC(=O)CN)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +GHWCVCHIOCFAKV-ZOWXZIJZSA-N C[C@H](O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FQPRUJHVOUFAEM-SWLSCSKDSA-N C[C@H](O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +AMNVHKAZUZSAME-DOMZBBRYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +BWIRLZRJZGYYSZ-UUOUCFJBSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@](O)(CO)C1)C(=O)NO spark 4.5 6.0 gram-negative +XTUKEQQLTXRRKZ-LJQANCHMSA-N CC(C)(NCC1=CNC=N1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +SBTGVSGPHCORNR-ZYMOGRSISA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1(CO)CO)C(=O)NO spark 5.0 gram-negative +AKOSLPBEGNJSOP-VOBHOPKGSA-N CC(C)(N)[C@H](NC(=O)C1=CC2=CC=C(C=C2C=C1)C#CC1C[C@@H]1CO)C(=O)NO spark 6.0 gram-negative +MJDXZINRFLBFAF-DAWZGUTISA-N C[S]([O-])C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1CO)C(=O)NO spark 6.0 gram-negative +SSMFMDZPJMDGOW-MRXNPFEDSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +MKLJHWFPEFDYRE-NYRJJRHWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(O)(CO)CCl)C(=O)NO spark 6.0 gram-negative +BAWODXUGBPGOEI-GFCCVEGCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CCO)C(=O)NO spark 5.0 gram-negative +YMOWCSKRQLQHAS-BZUAXINKSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1C(O)=O)C(=O)NO spark 4.0 5.0 gram-negative +NHOGNXHGVAJOJV-KFMLEVMDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1C[C@@H]1CO)C(=O)NO spark 6.0 gram-negative +FQDCZRGICNSBBD-IZOREMLJSA-N CCCC(=O)OC[C@@H]1CC1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Fatty acids'] gram-negative +SDPSOSFCFTVBQG-NRRUETGQSA-N CC(C)C(=O)OC[C@@H]1CC1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +GBNMVRIYZMMNAE-UHFFFAOYSA-N NC(CC(=O)NO)C1=CC=CC=C1 spark 3.5 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XWQMGESVWMBPAQ-MRVPVSSYSA-N N[C@H](CC1=CC=CC=C1)C(=O)NO spark 3.5 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +GPMWEYVOEWNYSK-MRVPVSSYSA-N N[C@H](CC1=CC=C(O)C=C1)C(=O)NO spark 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VXRPOXCIDPOQLQ-JFIYKMOQSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@H](CO)C1)C(=O)NO spark 6.0 gram-negative +VXRPOXCIDPOQLQ-SOLBZPMBSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H](CO)C1)C(=O)NO spark 6.0 gram-negative +ZMFNSALDIUXKNK-UUSAFJCLSA-N CC(C)(C)ON=C1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 6.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +FOHWQIZFZLDPOO-MANSERQUSA-N OC[C@H]1C[C@@H]1C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@H]1COCCN1)C(=O)NO spark 6.0 [] [] [] gram-negative +GFUZFDQLCRXJOA-UQJFVLDMSA-N NC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +GYLPKESCCAMZJU-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)(OCCO)OCCO)C(=O)NO spark 6.0 gram-negative +LMXXMHAJEFJWSQ-YSTOQKLRSA-N [H][C@@]12CN(C[C@]1([H])[C@H]2C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N)C(C)=O spark 6.0 gram-negative +GQMHIOJNAQXPCW-IPMKNSEASA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@H]1CO)C(=O)NO spark 7.0 gram-negative +XVZMUTCRBLVTRM-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)COCOC1)C(=O)NO spark 5.0 gram-negative +URUOKIVZGWSWFE-ZJPYXAASSA-N [H][C@@]12CNC[C@]1([H])[C@H]2C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +KOUVAXSLCZZERA-MUMRKEEXSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CC(O)CO)N=C1)C(=O)NO spark 5.0 gram-negative +YWEDGJSWRDRXLY-GOSISDBHSA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCC1)C(=O)NO spark 6.0 gram-negative +NPJUTPOKFZDFMQ-GOSISDBHSA-N CC(C)(NCCF)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +GJEMITDBMSXUPF-QGZVFWFLSA-N NC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNN=C1)C(=O)NO spark 6.0 gram-negative +GOCUUDXEOKIQRU-GVDBMIGSSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@H]1CO)C(=O)NO spark 6.0 gram-negative +VXUBRSOGUDXCOK-DAWZGUTISA-N CCOC(=O)C1CC1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Iridoids monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +DQEPSXLCALRUSN-HQMUEHRGSA-N CC(C)(NCC1CNC1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 4.5 5.0 gram-negative +SMBBTSGETNKKIX-IQCLEMCESA-N CC(CO)NC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 7.0 gram-negative +PJRNXLHHJIKKNY-NRFANRHFSA-N ONC(=O)[C@H](CNCC1=CN=CC=C1)NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1 spark 6.0 ['Dipeptides'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MSDKVGXICDDPTR-IBGZPJMESA-N CC(C)CNC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.5 gram-negative +JLOCUTAEIOXGFQ-WSSFADSRSA-N CC(C)NC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 7.0 gram-negative +DFLLYWMBWITNNR-SUQGKYDKSA-N CCNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 5.0 7.0 gram-negative +BXCJZGQFSSGBAZ-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)C(=O)NC1CC1)C(=O)NO spark 6.0 gram-negative +PFISPXSBUCWNBI-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCOCC(O)=O)C(=O)NO spark 5.0 gram-negative +PNBGUEKBNUZFPL-UHFFFAOYSA-N NC1(CCCCC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +XSCMCRKQUINHLF-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CC2=NNN=N2)N=C1)C(=O)NO spark 5.0 gram-negative +SFVBDZYDKRJVLQ-UHFFFAOYSA-N CC(C)(N)C(NCC1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 4.5 6.0 gram-negative +MYAMMOACLZTRKE-HXUWFJFHSA-N CN(C)S(=O)(=O)CCN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +FZFCYKMOROLBML-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=CC=C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WDWRMDIDGZSLNQ-OAJJDEHYSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C#CC1CC1)C(=O)NO spark 7.0 gram-negative +QJOINZJOIVVCCR-MRXNPFEDSA-N CC(C)(F)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +MOTDSGONCBFKGD-NUKWSGDCSA-N CC\C=C(/F)C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZTLYKHMXCSIGGT-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOC2=O)C=C1)C(=O)NO spark 6.0 gram-negative +PBWCMFGSPAQWCF-SJDLMVEWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\COCC(F)(F)F)C(=O)NO spark 6.0 gram-negative +MSXJZQAFUPKGFG-YWPBOTNQSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CN1CCS(=O)(=O)CC1)C(=O)NO spark 5.0 gram-negative +VZCVVINGQLUEDN-MEDHRJKHSA-N CC(C)(NC=O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CN1CCC(F)(F)CC1)C(=O)NO spark 5.5 gram-negative +MQXWVLRGDVFZOI-MQDFFIGUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CN=C(N)N=C1)C(=O)NO spark 6.0 gram-negative +XUOYKJLDISAEED-HNSSHINMSA-N CC(C)(NC=O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CCC1)C(=O)NO spark 6.0 gram-negative +CZLPLBDHHDHFPO-ZNNBYXKUSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CCC1)C(=O)NO spark 6.0 gram-negative +MOKGLJHFZWFGOZ-LYKUJDHUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CF)C(=O)NO spark 6.0 gram-negative +FQKAEBGSCSVCNJ-CMDGGOBGSA-N CCCC#C\C=C\C#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C(C)(C)N spark 4.5 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +KXWHZGOHJLEKFT-LYKUJDHUSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CF)C(=O)NO spark 5.0 gram-negative +XDAJUQXCHKJXQH-NJELEJDNSA-N CC(C)(NC=O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 6.0 gram-negative +QXKLGDBBZFXDQE-JOCHJYFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +BSMWHSMASVBZJB-BHIYHBOVSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1CC[C@H](O)CC1)C(=O)NO spark 6.0 gram-negative +PXJYPUJTQWEBIG-MQDFFIGUSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CNN=C1)C(=O)NO spark 6.0 gram-negative +SECHGIDVBGVBQB-WMHVBEDNSA-N CC(C)(N)[C@@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 4.5 5.0 gram-negative +PGMXPFPDBLOUMY-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1C=CN=C1)C(=O)NO spark 6.0 gram-negative +WJURXXOMBBCCHV-QGZVFWFLSA-N CC(C)(NC=O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +PKUOISLOGOFLFI-OAHLLOKOSA-N COCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] ['Fatty acyls'] ['Fatty acids'] gram-negative +XYYQPHYOUOSETA-YSSOQSIOSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1(F)F)C(=O)NO spark 6.0 gram-negative +JQZPMUHMELHTDS-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNN=C1)C(=O)NO spark 6.0 gram-negative +ZDGBZQLUBJPQDE-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)S(N)(=O)=O)C(=O)NO spark 7.0 gram-negative +LGBSRDAIRYQQFO-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)C1=CN=CO1)C(=O)NO spark 7.0 gram-negative +WXHNCUOGRZHYDE-OAHLLOKOSA-N CC(C)=CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +CHAHTBGUFKRJMN-DVECYGJZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CN2CCS(=O)(=O)CC2)C=C1)C(=O)NO spark 6.0 gram-negative +MGRQHZLADSMVJM-HSZRJFAPSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +GPXHKFZUONRWRB-BQHJZSHBSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CC=C2)C=C1)C(=O)NO spark 4.5 6.0 gram-negative +QLFYWKFRPRNFHK-YGRLFVJLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1CC1)C(=O)NO spark 5.0 gram-negative +XMKLWMUMHUMEIN-FHHGHWCOSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(F)C=C1)C(=O)NO spark 6.0 gram-negative +SKRNZDTUWWCYNZ-VFNWGFHPSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(COC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +MGRQHZLADSMVJM-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +MZQHEEIVJDVVDY-NLFFAJNJSA-N C[C@@H](NCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO)C1=CC=CC=C1 spark 4.5 5.0 gram-negative +TWKCPSXTPDQZOZ-CQCWDEHCSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CC=C2F)C=C1)C(=O)NO spark 6.0 gram-negative +NMBSAVPJINOPRH-MRXNPFEDSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 6.0 gram-negative +DSAKDYMETSKYSN-XUDMNSQLSA-N C[C@@H](NC(=O)CN[C@H](C)C1=CC=CC=C1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO spark 5.0 gram-negative +JPVSJAYWVACNHD-PXAZEXFGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(O)C=C1)C(=O)NO spark 6.0 gram-negative +AEJGYSKIZMIZNH-UKDOJXAYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(F)C=C2)C=C1)C(=O)NO spark 4.5 6.0 gram-negative +ZRJNUAROJIAPET-HSZRJFAPSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +PAHKOOGTJVRASR-KOSHJBKYSA-N C[C@@H](NC(=O)CNC1CC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +DRVLKBBLQIQANH-JPYJTQIMSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +WOJIPTKYUHMWSL-KDOFPFPSSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(CCC2=CC=C(C)C=C2)C=C1)C(=O)NO spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FCJAHIHSEBCPQD-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +JOBXIWYNLQVDTN-KDOFPFPSSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=NC=C1)C(=O)NO spark 6.0 gram-negative +MSCDMZOYTIODQQ-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(Cl)=CC=C1)C(=O)NO spark 5.0 6.0 gram-negative +ASRPZXHLPQSTFX-HQMUEHRGSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +GFFZTWZXTAMPRX-SDYFHRIUSA-N CN(C)CC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +NSRMBEGACXLZGZ-SANMLTNESA-N ONC(=O)[C@H](CNC(=O)CN1CCOCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.5 [] [] [] gram-negative +QWFNHMCVLSGGHV-KZQNCZHFSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CNC3CC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +CFUNYEITLLIFDT-IBGZPJMESA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(NC(=O)CN)C=C1)C(=O)NO spark 5.0 gram-negative +YJSPTOLVQMETJU-RLWLMLJZSA-N [H][C@](C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(NCCCN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +NOMNTSFZKSUWMT-DYVFJYSZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CCCCC1)C(=O)NO spark 5.0 gram-negative +SQIIGGADSUQJRM-HMTLIYDFSA-N CC(C)C(CO)NCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +AMPDLRRBYOYDNW-XATISFHKSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(NC(=O)[C@@H](N)CC2=CC=C(C=C2)C(O)=O)C=C1)C(=O)NO spark 5.0 gram-negative +FGMKLNVUKMKKII-NQERJWCQSA-N CC(C)[C@H](N)C(=O)NC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FTXUTKMRJFEJEV-GTNSWQLSSA-N [H][C@@](C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=C(F)C=C(F)C=C1)C(=O)NO spark 5.0 gram-negative +IOUOOPIEYQCKGU-LRDDRELGSA-N [H][C@@](C)(O)[C@]([H])(NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +OHTUHSHRSUEECR-XIKOKIGWSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C(OC)=C1)C1=CC=C(CC)C=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OEJYZUMESQZYFQ-BMIGLBTASA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C1=CC=C(Br)C=C1)C(=O)NO spark 6.0 [] [] [] gram-negative +IHSBEQBVDGARRA-RCOVLWMOSA-N C[C@H](O)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +JGTOCKXBBJPWOA-XRGYYRRGSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(N=C1)C(F)(F)F)C(=O)NO spark 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XAVZZRVDPNHYOU-VWLOTQADSA-N CN(C)CCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +MEMCEEJTTYGKRS-FKULAIAXSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +VFKNSXFKTQSEMD-QFIPXVFZSA-N OCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +VVJCJZWDWDLOBW-UHFFFAOYSA-N CC(C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO)C(F)(F)F spark 5.0 gram-negative +FWZXYYRUUSOMPJ-JURIHQFCSA-N CNC[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +TYUOOOFQTFXGNA-FKULAIAXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +GGIXNTJFLWPJSP-OBLXYAIXSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(O)C2)C=C1)C(=O)NO spark 5.0 gram-negative +CHNMJWZCJLJHPT-AMVUTOCUSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CCC3=C2C=CC=C3)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +DTQXIOSPMSNECQ-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC2OCCO2)C=C1)C(=O)NO spark 5.0 gram-negative +BZBHOIWUEZNJCE-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1CCNC1 spark 5.0 gram-negative +YFICTPXPCIOSNK-VGSWGCGISA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)(F)CC2)C=C1)C(=O)NO spark 6.0 gram-negative +GAXSLEXXORDWOH-ZHRRBRCNSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C#CC2=CC=C(CN3CCOCC3)C=C2)C(F)=C1)C(=O)NO spark 6.0 gram-negative +ZUUUJZQSFXIOLY-VFNWGFHPSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +HWWBCFVTZBMJSU-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)S1)C(=O)NO spark 6.0 gram-negative +GXAJOHORXYNRTK-CLOONOSVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C1CCN(CC1)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +QBMWMKGOEJJSNR-MHZLTWQESA-N NC[C@H](NC(=O)C1=CN=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C2=CC=C(F)C=C2)C=C1)C(=O)NO spark 5.0 gram-negative +KLXBUXACBXWSEP-NRFANRHFSA-N COCCN(C)CC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +GXJSMXSOPYQQML-KXXGJQBSSA-N CC1CN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H](CN)C(=O)NO)CC(C)O1 spark 5.0 gram-negative +VKHPNCICLLIESJ-QFIPXVFZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(O)CC2)C=C1)C(=O)NO spark 5.0 gram-negative +UYXNIJMJSCAWCG-QFIPXVFZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C(N)=O)C=C1)C(=O)NO spark 5.0 gram-negative +JGIGQHOGRKYQGY-QFIPXVFZSA-N NCC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +BBBUVILYBFGZNY-NRFANRHFSA-N ONC(=O)[C@H](CC(O)=O)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UHALFXDGXHAZGF-MFKMUULPSA-N CCCCC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ULHGYDVPPYZPTP-ZBLYBZFDSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C(=O)N2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +OJPVECWJLSAZII-ZBLYBZFDSA-N CCN(CC)C1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)CC1 spark 5.0 gram-negative +XFTYXCZMEGDZRH-RCRUUEGKSA-N COC1=C(C=CC=C1)C1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)CC1 spark 5.0 gram-negative +JGIRZVCADCIGTF-KTOAUKMOSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC3CCCCC3C2)C=C1)C(=O)NO spark 5.0 gram-negative +MTOYMXMHIMRXSL-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC(CN2CCOCC2)=CC=C1)C(=O)NO spark 5.0 gram-negative +LPDPDKVWEYKPHR-BZQUDMEWSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC(C)C2)C=C1)C(=O)NO spark 5.0 gram-negative +IPAGPXHOCIDHSK-JPYJTQIMSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCCC2)C=C1)C(=O)NO spark 5.0 gram-negative +MWERGYIMZOFKSX-DJUQAAIZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC3=CC=CC=C3)CC2)C=C1)C(=O)NO spark 5.5 gram-negative +DAWPQRASOHXVQO-GAJHUEQPSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CC(=O)N(C)C)C=C1)C(=O)NO spark 4.0 gram-negative +SDIFMVOHUBKPKR-HTAPYJJXSA-N COCCN(C)CC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@H]([C@H](C)O)C(=O)NO spark 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +FIDOZEPWGXYAOA-GAJHUEQPSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(O)CC2)C=C1)C(=O)NO spark 4.0 gram-negative +NUAWGDBTYRJKJL-HTAPYJJXSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(CCO)CCO)C=C1)C(=O)NO spark 4.0 gram-negative +ONIMJGKYYYXXSX-HTAPYJJXSA-N CCN(CCO)CC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@H]([C@H](C)O)C(=O)NO spark 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +NMSLVIIIFVTICQ-UHFFFAOYSA-N ONC(=O)C1CCCCN1S(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 [] [] [] gram-negative +PIXITMFJBUINMO-UHFFFAOYSA-N ONC(=O)C1CNCCN1S(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +QMIIVYJXJJGKLN-QFIPXVFZSA-N ONC(=O)[C@@H]1CCN1S(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +IJDHQHQIHJZGIC-UGNFMNBCSA-N CC(O)[C@H](NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +PYWZIKBNJOISNK-VRMQIKBVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)C2CCN(C)C2)C=C1)C(=O)NO spark 4.5 gram-negative +ZSOASVAVGBKFSQ-OAQYLSRUSA-N OC[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +HIYFXBJQUMIFDG-MHZLTWQESA-N ONC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QJDFXEDFLMZWJC-LLVKDONJSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CBr)C(=O)NO spark 6.0 gram-negative +HWZXVCKCIXMNTR-PXNSSMCTSA-N CO[C@]1(CCS(=O)(=O)C1)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.5 gram-negative +ICHXIIHLVQVNJP-UHFFFAOYSA-N COCCC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(CS(=O)(=O)C1)OC spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +URFIGYOYQFGUMI-UHFFFAOYSA-N CN(C)C1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +NVSYBKVTXCSDPV-UHFFFAOYSA-N NC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +GLQHLCGPGVZULB-GOSISDBHSA-N COC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C=O)C(=O)NO spark 6.0 gram-negative +PXWKHDQDBKEKTG-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.5 [] [] ['Alkaloids'] gram-negative +JXPVZDBWLHTRNA-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C1(CNC1)OCC1CC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +UAQOCXYNJDSYHK-GOSISDBHSA-N CCN1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +JSCQAODLZJPPAR-ZWNOBZJWSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)[C@@]1(O)CCNC1 spark 6.0 [] [] ['Alkaloids'] gram-negative +HEMHEDWLDILYAI-LLVKDONJSA-N CCC1(CNC1)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.5 [] [] ['Alkaloids'] gram-negative +ZDNCHVWMUIJKFY-UHFFFAOYSA-N CSC1(CNC1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 6.0 [] [] ['Alkaloids'] gram-negative +RURJVHVIIKSQTM-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=C(F)C=C(C=C1)C(F)(F)F)C(=O)NO spark 4.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UOYPZXPOSRDWIK-UYSNPLJNSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NC1CC(O)C1 spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +WVTYCEYLKCQQAN-UHFFFAOYSA-N COC1(CN(C)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC)C(=O)NO spark 5.0 gram-negative +UIUUYQXVAXDZQD-OAHLLOKOSA-N CC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NC=O spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +DORAHRGSAKSTHV-CQSZACIVSA-N CC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 7.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +OQJFEVCUDPPUCL-UHFFFAOYSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CS(=O)(=O)C1 spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +DHWMCBRZGOETNW-UHFFFAOYSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)COC1 spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +WMZWEDULUBRDRY-YMXDCFFPSA-N CN(C)CCC(C)(O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +QQBHPZOOHUUWIX-UHFFFAOYSA-N CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CNC1 spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +AAYXFQUNEHTGEU-UHFFFAOYSA-N COC1(CN(C)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +JAIHFSUQFABAOV-OAHLLOKOSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C1(O)CNC1 spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +OQQAHVPRJCDPNT-LLVKDONJSA-N CC#CC1=CCN(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +CFAGZXUVWVRYGD-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC(F)=C(F)C=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WDVACBLECMXPKU-FQNRMIAFSA-N CCC(C)NC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC)C(=O)NO spark 5.0 gram-negative +NUERLEPDPIRFMF-NHSZFOGYSA-N CC(C)(N)[C@H](NC(=O)C1CCC(Cl)=CC1)C(=O)NO spark 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YCVCSNFVKHTSPK-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)C1CCC(Cl)(Cl)CC1)C(=O)NO spark 4.5 [] [] [] gram-negative +OGAVMICHIVUHDI-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(Br)C=C1)C1(O)CNC1 spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +RCOSGXHJVIKKGI-UHFFFAOYSA-N CN1N=NC(C)=C1C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +XDOCSXHQNOHAQN-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)N1CCCCCC1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XVGORPNQDSTURP-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)N1CCN(CC(F)(F)F)CC1)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +RWZOIQHEFFMOSF-GMTAPVOTSA-N CC[C@H]1CC[C@@H](CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VIDZFKLPCVKXIL-LLVKDONJSA-N CC(C)(N)[C@H](NC(=O)C1CCC2(CCC2)CC1)C(=O)NO spark 4.0 [] [] [] gram-negative +IMLMLLGYEFQQSN-LJQANCHMSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)C1CCC1 spark 6.0 gram-negative +DUVJPTDNURRQDP-RCCFBDPRSA-N CC(C)(NS(C)(=O)=O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@H]1CO)C(=O)NO spark 6.0 gram-negative +RHNAOFXWWJMUMT-LJQANCHMSA-N CCC(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] [] [] gram-negative +RMGWOIRXFHBOEK-WBVHZDCISA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@H]1COCC(=O)N1)C(=O)NO spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +MSCVEFHNOGPPOR-UHFFFAOYSA-N CN1N=CC(C)=C1C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +QDQAFUBZFFXVQG-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1CCCCC1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KBVLCXKSAPTZDH-HXUWFJFHSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)C1=NC=CC=C1 spark 5.0 gram-negative +FSDOZPGGESQWSW-MRXNPFEDSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)S(N)(=O)=O)C(=O)NO spark 6.0 gram-negative +DDHSZKZDQQCNFB-OFNKIYASSA-N CN1C=C(N=N1)[C@](C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 5.0 gram-negative +VNFIVPFKKAJOJL-OAQYLSRUSA-N CC(C)S(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 6.0 gram-negative +SDKZBLBGRNDQMC-GFCCVEGCSA-N CCC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)S(C)(=O)=O spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IHSBEQBVDGARRA-MUWHJKNJSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +HFPCMZBOQCECHC-CYBMUJFWSA-N CC(C)(N)[C@H](NC(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UMBQVNFLSOFYDD-SFHVURJKSA-N NC1(COC1)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 4.5 gram-negative +UGPOXDQEJBLXJH-GFCCVEGCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)N1C=CC=N1)C(=O)NO spark 5.0 [] ['Peptide alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UGQZCBTYKXXEFU-LLVKDONJSA-N CC(C)(N)[C@H](NC(=O)C1=CC2=C(OCC2)C=C1)C(=O)NO spark 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QNMUTUJWJGDTNO-LLVKDONJSA-N CCC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WMWFZDOVLIMZHW-XVAXZDLZSA-N CC(C)(O)[C@H](NC(=O)C1CC1C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 5.5 gram-negative +LFLDNKOBTRTMSQ-SFTDATJTSA-N CC1=CC(=NO1)[C@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 5.0 gram-negative +HQSWJTQJJKLKIQ-GOSISDBHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(=O)C1(N)CC1)C(=O)NO spark 5.0 gram-negative +OHIGQALCAFEURN-CQSZACIVSA-N CC(C)(NC1COC1)[C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO spark 5.0 gram-negative +DRFPHVGBWWLXBW-OAQYLSRUSA-N CC(C)(NC1COC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 5.5 gram-negative +XRLFXDISGZDSBY-YSTOQKLRSA-N [H][C@@]12CN(CCO)C[C@]1([H])[C@H]2C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +DFQHKZLJCMKTSR-SOAGJPPSSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C1CC(O)C1)C(=O)NO spark 6.0 gram-negative +GOCUUDXEOKIQRU-BBWFWOEESA-N CC(C)(N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@H]1CO)C(=O)NO spark 5.0 gram-negative +OEQUJAIUVRCFFZ-OAHLLOKOSA-N CC1=CC=C(C=N1)C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YBNWXKLNAASSRN-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C#N)C(=O)NO spark 6.0 gram-negative +OFXRYJARYVAWSP-GWFKTICUSA-N CC(CCN1C=CC(=CC1=O)C#CC#C[C@H]1C[C@@H]1CO)(C(=O)NO)S(C)(=O)=O spark 6.0 gram-negative +ZXAAORXFJKGREO-ONXYJPLBSA-N CC(N)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO)C(F)(F)F spark 6.0 gram-negative +NUUCPRMLUXEAIY-XPKAQORNSA-N CC(N[C@H](C(=O)NO)C(C)(C)N)C1=CC=C(C=C1)C#CC#CC1CC1 spark 5.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +MESUTDPXRSAUTQ-NLDTVIPQSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)N1CC[C@H](O)C1)C(=O)NO spark 5.0 gram-negative +KFLBRJFCNZSJML-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNC(=O)C=C1)C(=O)NO spark 6.0 gram-negative +DGIJNERMEKEGID-DOMZBBRYSA-N CN[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCO)C(=O)NO spark 5.0 gram-negative +FGUYGIZVVOORCQ-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C1COC1)C(=O)NO spark 6.0 gram-negative +TXTBXQMMXOTRJK-GOSISDBHSA-N CC(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] [] ['Alkaloids'] gram-negative +DBQRYOCKEBZUMI-GOSISDBHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(=O)CN)C(=O)NO spark 6.0 gram-negative +ULRONJHEJOUEHV-DLBZAZTESA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC[C@H](O)CO)C(=O)NO spark 5.0 gram-negative +VJGGIVIRNZRRRP-YSSOQSIOSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(O)CO)C(=O)NO spark 5.0 gram-negative +OXLMDVHVNZGKDI-OEMAIJDKSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(O)CO)C(=O)NO spark 5.0 gram-negative +ULRONJHEJOUEHV-UHFFFAOYSA-N CNC(C)(C)C(NC(=O)C1=CC=C(C=C1)C#CC#CCC(O)CO)C(=O)NO spark 5.0 gram-negative +ZWZMNOKPYPTTFA-SAGYGOJTSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@H](O)[C@H]1CO)C(=O)NO spark 5.0 gram-negative +JKEMXMUWHUESRO-QGZVFWFLSA-N CC(=O)N1CC(O)(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 [] [] [] gram-negative +GFQZGOMCQSUTBL-LYHRCORUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1CC[C@@](O)(CO)CC1)C(=O)NO spark 5.5 gram-negative +UOCFKMPRVSKFRP-RRQGHBQHSA-N C[C@@H](C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N)[C@@H](O)CO spark 5.0 gram-negative +CWMKCIMSVCMISY-IXDOHACOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CNO)C(=O)NO spark 4.5 6.0 gram-negative +UKXFODOZGHYHEX-CEQIKUNHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@]1(O)C[C@H](CO)C1)C(=O)NO spark 5.0 gram-negative +CGCGDNSYYUTAAQ-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1CNC1)C(=O)NO spark 5.0 gram-negative +GXVOOTFAGAYWJR-QGZVFWFLSA-N [H]C(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +PBAJUGMUUPBXPY-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 6.0 gram-negative +DIZGNWDNMSIHBC-HSALFYBXSA-N CC(C)(C)OC[C@@H]1C[C@H]1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +AXJUJSXGLYQLQT-LYKUJDHUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CO)C(=O)NO spark 6.0 gram-negative +NLKNUGIVJUHBBY-FXUDXRNXSA-N N[C@H]([C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO)C(F)(F)F spark 4.5 6.0 gram-negative +UZMZZOPPAWYNOZ-CQSZACIVSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN)C(=O)NO spark 5.0 gram-negative +VWGLKEPXCZFDGV-VZEFYGNVSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +NBPIYEWJXYUOSA-CYBMUJFWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CCCO)C(=O)NO spark 5.0 gram-negative +AMLMQPZXMCRPLD-SECBINFHSA-N N[C@H](CCC1=CC=CC=C1)C(=O)NO spark 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NAGPKFICNWXNGY-SECBINFHSA-N CS(=O)(=O)N[C@H](CC1=CC=CC=C1)C(=O)NO spark 3.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XYRDEYMAPGPZCV-KDOFPFPSSA-N C[C@@H](NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.5 gram-negative +BNRZCPCIPQGKIK-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1COCOC1)C(=O)NO spark 6.0 gram-negative +FXEHKBWPAMYZFY-KZNAEPCWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1C(C)(C)O)C(=O)NO spark 6.0 gram-negative +LYAKAIUZCADSCO-OMKBGSMGSA-N CC(=O)OC[C@H]1CC1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 7.0 [] [] [] gram-negative +ONQHOWPFWGVDHE-GOSISDBHSA-N CC(C)NC1=NC=C(S1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 6.5 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +HQCLHOVATVCQLV-ZYMOGRSISA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CNCCO1)C(=O)NO spark 5.0 gram-negative +TZHCEWYNEZALQK-LJQANCHMSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(C)N=C1)C(=O)NO spark 7.0 gram-negative +UCPDKYLPJMKVJG-GOSISDBHSA-N CN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C1(N)CCC1 spark 6.0 [] [] ['Alkaloids'] gram-negative +JQWBPKHYGAJBGE-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(N=C1)C1CC1)C(=O)NO spark 6.5 gram-negative +FGYYIVGMTAYVKE-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(N=C1)N1CCOCC1)C(=O)NO spark 6.0 gram-negative +SOTLUCQEKHDHNF-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCOCC1)C(=O)NO spark 5.0 gram-negative +VKAVWCFUGNTILF-QGZVFWFLSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNN=C1)C(=O)NO spark 7.0 gram-negative +VKPWMNDOBHSTMZ-GOSISDBHSA-N CC(C)(NCCF)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCC1)C(=O)NO spark 6.0 gram-negative +FYWNPMVBUXMGJU-CQSZACIVSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCO)C(=O)NO spark 6.0 gram-negative +ZCWPCONRNUYMIJ-GOSISDBHSA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNN=C1)C(=O)NO spark 6.0 gram-negative +SHXHEEFMLIKLTK-LJQANCHMSA-N CCNC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +BNJTUHLJYLNLRA-MUMRKEEXSA-N CC(C)(NCC(O)CO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +RRSGUIRKSZUERM-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCC1)C(=O)NO spark 6.0 gram-negative +QMMCLSYQFAVYDG-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CNC(=O)CO)S1)C(=O)NO spark 6.0 gram-negative +FWCWFQHDWTYCLU-JOCHJYFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)S(=O)(=O)NC1CC1)C(=O)NO spark 6.0 gram-negative +QVTSSMVKJSXSSK-YWPBOTNQSA-N CC(C)(NCCN)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 5.0 gram-negative +YCQPBBBVIZFLQL-GOSISDBHSA-N CCNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 4.5 7.0 gram-negative +JZMTYSGIEUIOGE-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#CCO)C(=O)NO spark 6.0 gram-negative +ZLXPLJXNXAOUDJ-OAQYLSRUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)S(=O)(=O)NCCO)C(=O)NO spark 6.0 gram-negative +CHJPMRKUEBEPPE-YWPBOTNQSA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 6.5 gram-negative +SLPGWAYKZJMQQF-UKINESCASA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 5.0 7.0 gram-negative +RABKBTLLQQTAET-STJUIISESA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C(\CN1CCNC1=O)NO)C(=O)NO spark 5.0 gram-negative +JYNVUVOMUWSUTN-QGZVFWFLSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +NIYHCHFLSGCMKM-RXMQYKEDSA-N CC(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PZFRYYNXLFUXGW-JOCHJYFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CCS(=O)(=O)N2CCOCC2)N=C1)C(=O)NO spark 6.0 gram-negative +UBZZZVXHCXITKF-KRWDZBQOSA-N CC(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNN=C1)C(=O)NO spark 6.0 gram-negative +QMTYEXDDILSZMM-MJICGBHWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC2(C1)OCCO2)C(=O)NO spark 6.0 gram-negative +MBELLKCBEBZSAW-HSZRJFAPSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCN(CC2)S(C)(=O)=O)C=C1)C(=O)NO spark 6.0 gram-negative +WDWRMDIDGZSLNQ-DDKKJVIOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C/C#CC1CC1)C(=O)NO spark 6.0 gram-negative +GPVQMUYNLTWIRJ-JHTBKMLMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC#CC2CC2)C=C1)C(=O)NO spark 4.5 6.0 gram-negative +HWFRTGWDWPCUIG-MQDFFIGUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=NO1)C(=O)NO spark 6.0 gram-negative +HXGJAADLQQCUSV-BOAXCOPJSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CCOC1)C(=O)NO spark 6.0 gram-negative +XHPNBPAEFFIFQW-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CC(=O)NO)N=C1)C(=O)NO spark 5.0 gram-negative +RCEITNVIBHGFGU-RRGNZLCHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1F)C(=O)NO spark 5.0 7.0 gram-negative +WZIALONDNYUMCK-RRGNZLCHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1F)C(=O)NO spark 6.0 gram-negative +RQAZXNXJYOSFMM-JHTBKMLMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CCCC2CC2)C=C1)C(=O)NO spark 4.5 6.0 gram-negative +BSHQRSDQOWNNAV-ZFOVBUMHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C(F)=C\CC1CC1)C(=O)NO spark 4.5 6.0 gram-negative +KSQMVEOMWQAXLN-TXQCQQFXSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C(F)=C\C1CCC1)C(=O)NO spark 4.5 6.0 gram-negative +HNCTVMAREXJPQK-QQOXCAACSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CCC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +GJELHPTVBBWOGB-QQOXCAACSA-N CCOC\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NC=O spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +MJZLYJVRKLOCRW-ZNNBYXKUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CCC1)C(=O)NO spark 5.0 6.0 gram-negative +FBFPFOMDUISEOS-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1CCC1)C(=O)NO spark 6.0 gram-negative +PSRHIEWGXGEREJ-MVMZHWFQSA-N CCC\C(F)=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +BQCCNOPTJQSGJH-MQDFFIGUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CNN=C1)C(=O)NO spark 6.0 gram-negative +OODILWPFLFFRCF-LLCTXKFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CNN=C2)C=C1)C(=O)NO spark 6.0 gram-negative +JDWBOVMWMKQGIP-OAHLLOKOSA-N CNCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +AZWRFSCBFMGKRX-GOSISDBHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCOCC1)C(=O)NO spark 6.0 gram-negative +WOSUZRAYCZZMQM-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)C(\N)=N/O)C(=O)NO spark 6.0 gram-negative +ZAXWLRUJHGGJJJ-SWLSCSKDSA-N C[C@H](O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +WECDOEXJARGDBC-HTAPYJJXSA-N C[C@H](N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.5 gram-negative +FBECUPFEVUGREP-MVGZEHJDSA-N CCC#C\C=C\C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +XXFXEONLIFOSEU-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=NS1)C(=O)NO spark 6.0 gram-negative +MIZKQSJGEXZQCD-MRXNPFEDSA-N CN(C)CC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +SNLCVCAIFWWXKN-QAPCUYQASA-N CC(C)CCC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +QBUAWNWMLGKQTM-PBHICJAKSA-N CC(C)CC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +CMYMWBOZNUEUTH-XMMPIXPASA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CN2CCS(=O)(=O)CC2)C=C1)C(=O)NO spark 6.0 gram-negative +WESXCIGKHLZYFE-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(F)C=C1)C(=O)NO spark 5.0 6.0 gram-negative +SBRNXZUHEYMRRR-GOSISDBHSA-N CC(C)CCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SPEXUBIAERYKML-JOCHJYFZSA-N CC(C)(C)CNCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +YGHRYBUJWQOOND-CKIVDRAYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1CC1C1=CC=CC=C1)C(=O)NO spark 4.5 5.0 gram-negative +OHQDQNSAHQPARH-CJNGLKHVSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCCO)C(=O)NO spark 5.0 gram-negative +COKVTFWVBPLTHV-QRWLVFNGSA-N COC1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 4.5 6.0 [] [] [] gram-negative +APLDIJYGSNVDIH-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C1(O)CC1 spark 6.0 gram-negative +VBICAFRHBUHNSU-MRXNPFEDSA-N CC(C)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FSWLQIMPWVQSOZ-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CC=C1)C(=O)NO spark 6.0 gram-negative +NDMNPRPQBRGWDL-CJNGLKHVSA-N CCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 4.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SUYPJLZGWSLXPS-ZHUMYQIHSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 4.5 6.0 gram-negative +VYURCFVGOWCZFV-CJNGLKHVSA-N CC(C)C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +JBYTWJPOPIKZRU-ISCCLHIJSA-N C[C@@H](NC(=O)CN[C@@H](C)C1=CC=CC=C1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 5.5 gram-negative +FZXSPJJNDGEKFT-GOSISDBHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=NC=CC=C1)C(=O)NO spark 6.0 gram-negative +CFKCDVDCHFQZBO-HWOJSTDLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC(O)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +PDOUPUOZFDTQFP-OAQYLSRUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +VMSCDNMFFCZSRN-UHFFFAOYSA-N CCOCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C(C)(C)N spark 6.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +ZXJZGRLDXQDCJT-UXBLZVDNSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO spark 5.0 6.0 gram-negative +UQQKCUQUOSFTMV-DYVFJYSZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CS1)C(=O)NO spark 4.5 6.0 gram-negative +JKENPNAZNCJNTQ-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(N)C=C1)C(=O)NO spark 6.0 gram-negative +NOXVKLDABCLKQI-BEFAXECRSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCCCC1)C(=O)NO spark 5.0 6.0 gram-negative +AURHAHPMIFFCGQ-IZGFRICZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CC=C2)C=C1)C(=O)NO spark 5.0 6.0 gram-negative +GILSYJVRGFCDSJ-DYVFJYSZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC(C)=NC=C1)C(=O)NO spark 5.0 gram-negative +ASOMMISKFAVJIN-OIHWHRODSA-N ONC(=O)[C@H](CNC(=O)CNC1CC1)NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1 spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RIUJPIHXXJUELY-FIYNHDKVSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CNC3CC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +WIAPLWBBVSOFDZ-PYJQOMOHSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO spark 4.0 5.0 gram-negative +ZZGVMPBCNBBCQG-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(F)(F)F)C(=O)NO spark 4.5 6.0 gram-negative +UCDCQPFNSVEJPA-WBMJQRKESA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CN=CC=C1)C(=O)NO spark 5.0 gram-negative +QRZKFUWFYGBXMF-MDAWRIAJSA-N ONC(=O)[C@H](CNC(=O)CNC1CC1)NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1 spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +USECIFCGHBCFON-UQPVFDRXSA-N CNC[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +VEIBRUCZUCYGJZ-SGOMTHPWSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +TUZSKFAGGSQGAM-KGQHOTLNSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C1=CC=CC=C1 spark 6.0 gram-negative +ZBPGLHVJBBVFII-JMRJMOQGSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C1CC1 spark 5.0 gram-negative +LYQBXWVWEVQVEY-VXKWHMMOSA-N NCCCC[C@H](N)C(=O)NCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RKCDZHKBUHMWLU-SANMLTNESA-N ONC(=O)[C@H](CNC(=O)CN1CCNCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.5 [] [] ['Alkaloids'] gram-negative +DXKVUWRPZJNMNQ-HNZJBXDGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CO)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +HTDRFXKYAIITSM-SJCJKPOMSA-N [H][C@@](C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(N)C=C1)C(=O)NO spark 4.0 gram-negative +OOHVVKPSUMJRSV-ACJLOTCBSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)NCCCN)C(=O)NO spark 4.0 ['Polyamines', 'Simple amide alkaloids'] ['Ornithine alkaloids', 'Peptide alkaloids'] ['Alkaloids'] gram-negative +QSKWPBLCNXWWCS-YWZLYKJASA-N [H][C@@](C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)C)C=C1)C(=O)NO spark 5.0 gram-negative +QSKWPBLCNXWWCS-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)C)C=C1)C(=O)NO spark 5.0 gram-negative +JBCHBDVOBPBCES-VLIAUNLRSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC(=O)CN)C=C1)C(=O)NO spark 5.0 gram-negative +NOSACLWDKKKSEN-NJSLBKSFSA-N C[C@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(NC(=O)[C@H](C)N)C=C1)C(=O)NO spark 5.0 gram-negative +RTQPWWCBPOWSAD-KRWDZBQOSA-N NC[C@H](NC(=O)C#CC1=CC=C(C=C1)C#CCN1CCOCC1)C(=O)NO spark 4.0 gram-negative +QKJKBLWLDRRKQB-NRFANRHFSA-N ONC(=O)[C@H](CNC(=O)CCC(O)=O)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC(=O)CCC(O)=O)C=C1 spark 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QJKWZBLTMDBFSS-KRWDZBQOSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CC(O)=O)C=C1)C(=O)NO spark 5.0 gram-negative +GWFXBICXFGUPGA-KOSHJBKYSA-N COC1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO)CC1 spark 6.0 gram-negative +JFMOPNDHARRSRH-CLOONOSVSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CC2=CN=CC=C2)C=C1)C(=O)NO spark 6.0 gram-negative +IMWGHDKWBICKGN-VGSWGCGISA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCS(=O)(=O)CC2)C=C1)C(=O)NO spark 6.0 gram-negative +UNBLOEIGUGVMQL-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(S1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +RKQFFIYJCKLMNF-SANMLTNESA-N ONC(=O)[C@H](CC1=CC=NC=C1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BXLIJLVQYFGUPD-QHCPKHFHSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CCCCC2)C=C1)C(=O)NO spark 5.0 gram-negative +SZUPRGVNCOWVAI-SANMLTNESA-N NC1CCN(C[C@H](NC(=O)C2=CC=C(C=C2)C#CC2=CC=C(CN3CCOCC3)C=C2)C(=O)NO)CC1 spark 4.0 gram-negative +ZZKPEYBIWILYBR-SANMLTNESA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1=CC=CC=C1 spark 5.0 gram-negative +TUJGEALNWMUGOR-UHFFFAOYSA-N CC(C)C(C(=O)NO)C(=O)NC1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QDDHPNFCMCKKBL-KRWDZBQOSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CO)C(F)=C1)C(=O)NO spark 5.0 gram-negative +CBAXPHHXTREMCG-HKBQPEDESA-N ONC(=O)[C@H](CC1=CC=C2C=CC=CC2=C1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JMJJYPPEKYXYFX-KRWDZBQOSA-N NC[C@H](NC(=O)C1=CC=C(C#CC2=CC=C(CO)C=C2)C(F)=C1)C(=O)NO spark 5.0 gram-negative +GCOKHIBLIQMNCI-IBGZPJMESA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +PCBVRMXKBIXTKF-QHCPKHFHSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +FHNOPWBLIDMGAG-BTFLMBNSSA-N NC[C@H](NC(=O)C1=CC=C(\C=C\C2=CC=C(CN3CCC(F)(F)CC3)C=C2)C=C1)C(=O)NO spark 5.0 [] [] [] gram-negative +OXLUJJDAYHAGBM-NRFANRHFSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C(F)=C1)C(=O)NO spark 5.0 gram-negative +JMZHQEZHFCXDID-QFIPXVFZSA-N CS(=O)(=O)N1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H](CN)C(=O)NO)CC1 spark 5.0 gram-negative +KQVQGYWDPNFHNS-ZHRRBRCNSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=C(F)C=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.5 gram-negative +YOBXWMPUQBOZKW-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)N(C)C(=O)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +NPKWXOJDMKTKRR-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C(=O)NC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +CVGBCBXLSDFBFJ-UHFFFAOYSA-N CC(CNC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +JBNFUHJUKDAWKL-WIIYFNMSSA-N CCC(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +SWLVJSVLYGIFGP-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(CNC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.5 [] [] ['Amino acids and Peptides'] gram-negative +PKSJRXQWKQFLMD-MFKMUULPSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)N1CCOCC1)C(=O)NO spark 4.0 [] [] [] gram-negative +ZKLRPSIQLBVMDD-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(N)CC2)C=C1)C(=O)NO spark 5.0 gram-negative +IJRZSLJZYCAZNX-RISCZKNCSA-N CCCCCC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OOXKNHBQEITIMJ-ACJLOTCBSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CO)C=C1)C(=O)NO spark 5.0 gram-negative +NXHRTQOEMLBJEM-ZBLYBZFDSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)N2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +ZPVDCCOFTQQLKL-MNNSJKJDSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C2=CC=CC=C2)C=C1)C(=O)NO spark 5.0 gram-negative +RHTGODBPBCYDDP-DVECYGJZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(C)CC2)C=C1)C(=O)NO spark 5.0 gram-negative +KTYAXRJBEBNXPG-HWOJSTDLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC(O)C2)C=C1)C(=O)NO spark 5.0 gram-negative +PYWZIKBNJOISNK-WHHGROKESA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)C2CCN(C)C2)C=C1)C(=O)NO spark 4.0 gram-negative +LASFJMZZOLPLNO-FDDCHVKYSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCN(CC2)S(C)(=O)=O)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +RSTLEBDJQINILB-YADARESESA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCN(CC2)S(=O)(=O)N(C)C)C=C1)C(=O)NO spark 4.5 gram-negative +FHHVNMVMULYSGH-GWGYHSHPSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(N)C2)C=C1)C(=O)NO spark 4.0 gram-negative +ZFBCNFQOVPTDHH-HTAPYJJXSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCNCC2)C=C1)C(=O)NO spark 4.5 gram-negative +FFTSTJHMUHMLAC-HSZRJFAPSA-N CC(C)(C)[C@H](NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +UOFQOYNBJAQSJN-UHFFFAOYSA-N ONC(=O)C1(CCCC1)NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.5 [] [] [] gram-negative +UEZNIVCJGJXURM-QHCPKHFHSA-N CSCC[C@H](NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +MKFSRBRESYISPX-MHZLTWQESA-N ONC(=O)[C@H](CC1=CC=CC=C1)NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LIBITSRXOBUOPX-XXBRFSHSSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CC3CC2CN3)C=C1)C(=O)NO spark 5.0 gram-negative +LNGXSLZCXLCHMO-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)CC2)C=C1)C(=O)NO spark 4.0 6.0 gram-negative +AKLWDXYGCQKAAW-OBLXYAIXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(O)C2)C=C1)C(=O)NO spark 5.0 gram-negative +OEDXJFICGDMICQ-QFIPXVFZSA-N CSC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +ZHTPZJVQQICWML-UHFFFAOYSA-N ONC(=O)C1(CCCNC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YGGIKCSRHZYEHU-LUIVIUGWSA-N CC(C)(N)[C@H](NC(=O)C12CC(C1)(C2)C#CC#C[C@H]1C[C@@H]1CO)C(=O)NO spark 5.0 gram-negative +HWZXVCKCIXMNTR-XLIONFOSSA-N CO[C@]1(CCS(=O)(=O)C1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +KWBUPPZEQPDVQM-UHFFFAOYSA-N CCOC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +SSIMLQKGMGEPDV-GOSISDBHSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C1(CS(=O)(=O)C1)C1CC1 spark 5.5 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +JSCQAODLZJPPAR-GWCFXTLKSA-N ONC(=O)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)[C@]1(O)CCNC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +VKLPVYCWRUYWSE-TXMMPKFLSA-N C[C@@H]1NC[C@@]1(O)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +KWJVUVOOQYWFES-UHFFFAOYSA-N CNC(=O)C(NC(=O)C1=CC=C(I)C=C1)C(=O)NO spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +DRRKBNJQSDAPPV-UHFFFAOYSA-N CNC(=O)C(C)(NC(=O)C1=CC=C(I)C=C1)C(=O)NO spark 4.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +BKZBBYYJGHKREF-LLYBFZRZSA-N C\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O spark 6.0 ['Fatty alcohols', 'Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +QAJRVVSFMFHFFX-ISZGNANSSA-N C\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.5 ['Fatty alcohols', 'Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +KNEMHASQZWBTEW-OAHLLOKOSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO)S(=O)(=O)CC1COC1 spark 5.0 gram-negative +FDJKGWFDSRQUME-JKSUJKDBSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NC(=O)[C@H]1CCOC1 spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +VKQRXTFINCDCKE-UHFFFAOYSA-N CS(=O)(=O)C1(CNC1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +ODHURBMCSOABDP-UHFFFAOYSA-N CC(=O)N1CC(O)(C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +BMSDEFSEOQENTQ-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CC(C1)(C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO)S(C)(=O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +IJTMQBGKKKWNGZ-LPHOPBHVSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H](C(=O)NO)[C@]1(O)CCNC1 spark 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +WKWAXPLPBCXYLS-RTBURBONSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)[C@@H]1CCNC1 spark 5.0 gram-negative +JEYOPHMGXYWMDU-UHFFFAOYSA-N COC1(CN(C)C1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +KCOMMAJLTPDJCA-JNSHFYNHSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@@]1(C[C@H](N)C1)C(=O)NO spark 3.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZIRSSPJRFKYWPS-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C1(O)CNC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DVHNFJLVZPFZDN-UHFFFAOYSA-N CC#CC1=CC=C(C=C1)C(=O)NC1(CN(C1)S(C)(=O)=O)C(=O)NO spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +NGZQRDFRBOWZSL-UHFFFAOYSA-N CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CN(C)C1 spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +IXTHQZHRKGNECE-RRKGBCIJSA-N CC(C)(N)[C@H](NC(=O)C1CCC(=CC1)C#C)C(=O)NO spark 5.0 gram-negative +OCAKYVVZUBJWIH-UHFFFAOYSA-N CS(=O)(=O)C1(CNC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.5 gram-negative +FLXXJIUAPJRWRC-RNCFNFMXSA-N C[C@@H](OCC1CNC1)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +LMFQENQMWIPFTP-SNVBAGLBSA-N CC(C)(N)[C@H](NC(=O)C1(C)CCC(=C)CC1)C(=O)NO spark 4.0 [] [] [] gram-negative +MHJHLVSLBNGSQX-CQSZACIVSA-N CC(C)(N)[C@H](NC(=O)N1CCC(=CC1)C1=CC=CC=C1)C(=O)NO spark 6.0 [] [] [] gram-negative +MUPGBSOPDYHEBA-MRXNPFEDSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NCCN(C)C spark 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +QBZHVQLQRXTCNJ-UHFFFAOYSA-N NC1CC(O)(C1)C(NC(=O)C1=CC=C(Br)C=C1)C(=O)NO spark 4.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZLDCKCBQKNPLFU-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(N=C1)C(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +JAIHFSUQFABAOV-UHFFFAOYSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CNC1 spark 4.5 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +UNTQJKBTSPSYSK-QVDQXJPCSA-N CC1=CCC(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 [] [] [] gram-negative +TVCLJQUPSLDNNS-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(Br)C=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ODUWRBQWFRBWFH-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)C1(F)CCCCC1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZQBUEIAUJMJVGG-JGVFFNPUSA-N CC(C)(N)[C@H](NC(=O)N1CCC[C@H](F)C1)C(=O)NO spark 3.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NJWYXPBIKWLJQD-SNVBAGLBSA-N CC(C)(N)[C@H](NC(=O)C1CCN(CC(F)F)CC1)C(=O)NO spark 3.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +KKLNXJRDZIYSQO-SECBINFHSA-N CC1=CCN(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MRLGSSWYMYHYBD-KBAYOESNSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@H](O)C1)C(=O)NO)S(C)(=O)=O spark 6.0 gram-negative +GFOJGTITPNOFOH-CYBMUJFWSA-N CCC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +LBVBISMRVNADFU-SNVBAGLBSA-N CC(C)(N)[C@H](NCC1CCCCC1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JQUBECRUNDUILT-MRXNPFEDSA-N CC(C)(O)[C@H](NCC1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +NZHMKSVLPPLEKC-UHFFFAOYSA-N CC1=C(C(NC(=O)C2=CC=C(C=C2)C#CC#CC2CN(C2)C=O)C(=O)NO)C(C)=NO1 spark 6.0 gram-negative +BOJBZLMMXQAHLC-UHFFFAOYSA-N CN1C=NC(C)=C1C(NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +DQDYIFSWQOUQLK-CQSZACIVSA-N CC(C)(N)[C@H](NC(=O)N1CCC(CC1)C1=CC=CC=C1)C(=O)NO spark 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VMUOIDRIIHEMCV-LJQANCHMSA-N CC(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)S(C)(=O)=O spark 6.0 [] [] ['Alkaloids'] gram-negative +DPIDHXDUNLWUDM-GFCCVEGCSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +PHVLGXDSLOOLQV-CYBMUJFWSA-N CC(C)(O)[C@H](NCC1=NOC(=C1)C1=CC=CC=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +VYJNWEARGUJPCL-FIWNRLKKSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@@](O)(CO)C1)C(=O)NO spark 6.0 gram-negative +RFKFCSZMHYSIDP-MRXNPFEDSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(C)(=O)=O spark 6.0 gram-negative +VHLOGLKNRNYSAM-GFCCVEGCSA-N CC(C)(N)[C@H](NC(=O)C1=CN=C(C=C1)N1CCCC1)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +ZIQDIAUBCWYZNG-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(OC(F)F)C=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IGPASVPKXWCPEJ-MRVPVSSYSA-N CN1C=C(C(=O)N[C@H](C(=O)NO)C(C)(C)N)C(C)=N1 spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BVWFPSIVMSGNCX-SNVBAGLBSA-N CN1N=NC2=C1C=CC(=C2)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 [] [] ['Alkaloids'] gram-negative +WBHSWZYOXAEJLG-SNVBAGLBSA-N CC1=C(Cl)C=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NVHCJUYZSUBQTN-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C(F)(F)F)C(=O)NO spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LFQHKEQIDXCGMC-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 6.0 [] [] ['Alkaloids'] gram-negative +PNNCMOKIISEFJZ-WSTZPKSXSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CNC1COC1)C(=O)NO spark 6.0 gram-negative +BGVZHBHFYAJLGH-FIWNRLKKSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(O)(CN)C1)C(=O)NO spark 5.0 gram-negative +MMXHHDHAIWRIKP-ZOZMAKRUSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)NC1CCS(=O)(=O)C1)C(=O)NO spark 5.5 gram-negative +GMKVBTQPUNTXFM-CTWPCTMYSA-N CC(C)(O)[C@H](NC(=O)C1CC1C1=CC=C(C=C1)C#CC1CN(CCO)C1)C(=O)NO spark 4.0 gram-negative +QESMMOQOOUDKDE-LJQANCHMSA-N CNCC(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 [] [] ['Alkaloids'] gram-negative +YNMRYALXJCTFDO-HXUWFJFHSA-N CN(C)CC(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 [] [] ['Alkaloids'] gram-negative +MIYHBZGDXXDBKC-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(I)C=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HIBDFRTYJWMQTG-CQSZACIVSA-N COCC1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +BCBYJJDJXNPEIW-NZSAHSFTSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@@H](C1)NCCO)C(=O)NO spark 5.0 gram-negative +OFXRYJARYVAWSP-IEAUQHRDSA-N CC(CCN1C=CC(=CC1=O)C#CC#C[C@@H]1C[C@H]1CO)(C(=O)NO)S(C)(=O)=O spark 6.0 gram-negative +JRMFDDHHHGWXJI-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCC#N)C1)C(=O)NO spark 6.0 gram-negative +YAGCKWCZGPVITR-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(=O)N(CCO)C=C1)C(=O)NO spark 6.0 gram-negative +LYAAPSBFNUHZFQ-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCN1CCOCC1)C(=O)NO spark 6.0 gram-negative +ZXWTXGGKFONSRI-GOSISDBHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 6.0 gram-negative +ULRONJHEJOUEHV-IAGOWNOFSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC[C@@H](O)CO)C(=O)NO spark 6.0 gram-negative +QMLQGRBIAYHYSH-QRWMCTBCSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(=O)C(N)CO)C(=O)NO spark 5.0 gram-negative +KHOTZDIUHBWUPJ-SNQNYXIQSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CC(O)CO)C(=O)NO spark 5.0 gram-negative +GSUXUVKTUYCHIX-FBMWCMRBSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(CO)CC(=O)NO)C(=O)NO spark 5.0 gram-negative +ZNEYVACNLJVTJS-FBMWCMRBSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1COC(=O)C1)C(=O)NO spark 6.0 gram-negative +BUVDMHNYCXHPIY-COXVUDFISA-N C[C@@H](NC(=O)[C@@H](N)CO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.5 gram-negative +NWIBYSRJBMCXEX-ZOWXZIJZSA-N C[C@H](O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +DOMSPVUUGMZSNY-KDOFPFPSSA-N C[C@@H](NC=O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C=O)C(=O)NO spark 5.0 gram-negative +UOCFKMPRVSKFRP-IAOVAPTHSA-N C[C@@H](C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N)[C@H](O)CO spark 5.0 gram-negative +RNTCUGXXQQADTO-QPIRBTGLSA-N CC(CCC1=CC=C(C=C1)C#CC#CC1C[C@@H]1CO)(C(=O)NO)S(C)(=O)=O spark 6.0 gram-negative +ZDPAZTVDGJHFBM-DAWZGUTISA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1CO)C(=O)NO)S(C)(=O)=O spark 6.0 gram-negative +DBYVEJNFIOZUHZ-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC1(O)COC1)C(=O)NO spark 5.0 gram-negative +ASHQTNIAILXWGW-SNVBAGLBSA-N CS(=O)(=O)N[C@H](CCC1=CC=CC=C1)C(=O)NO spark 3.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WJZKKGPIJURAHZ-RWLBOTFQSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C#CC1C[C@@H]1CO)C(=O)NO spark 6.0 gram-negative +NDSRBKSYKYMKJX-LZJOCLMNSA-N [H][C@]1(C[C@@]1(C)CO)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +KHKBDBWSCZCRSH-UEVCKROQSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@H](C1)OC(=O)C1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +UCXYSCFVHGGJOP-MRXNPFEDSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(N)S1)C(=O)NO spark 6.0 gram-negative +RJBPZESFWLRRCD-LJQANCHMSA-N CCN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C1(N)CCC1 spark 6.0 [] [] [] gram-negative +LQRDTIIGEDESLG-MRXNPFEDSA-N CNC1=NC=C(S1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 7.0 [] [] ['Alkaloids'] gram-negative +WGTCUICPQCUECX-QGZVFWFLSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)COC1)C(=O)NO spark 6.0 gram-negative +QEPMQRZATFIODR-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(S1)N1CCNCC1)C(=O)NO spark 6.0 gram-negative +UYIUXBHWZWPHGJ-ZWKOTPCHSA-N [H][C@]1(COCCN1)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +UYIUXBHWZWPHGJ-ROUUACIJSA-N [H][C@]1(COCCN1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +UYIUXBHWZWPHGJ-QZTJIDSGSA-N [H][C@@]1(COCCN1)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +UYIUXBHWZWPHGJ-MSOLQXFVSA-N [H][C@@]1(COCCN1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.5 gram-negative +QXXNWMLRQHXNRG-HYVNUMGLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H](O)C1)C(=O)NO spark 6.0 gram-negative +OXAOPCCCKUWTGK-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(N)=O)C(=O)NO spark 6.0 gram-negative +OKFQHGDUCWKVMR-MRXNPFEDSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNN=C1)C(=O)NO spark 6.0 gram-negative +RISINZOMFWBZAR-QGZVFWFLSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCC1)C(=O)NO spark 6.0 gram-negative +HJJTUFHSCNQVPU-UHFFFAOYSA-N CC(C)(O)C#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C(C)(C)N spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FSMRYBJVJMWIDF-LJQANCHMSA-N CCN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +SFVBDZYDKRJVLQ-QGZVFWFLSA-N CC(C)(N)[C@H](NCC1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 5.0 gram-positive +ADRSVWRJMMTJAQ-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CNCCO)S1)C(=O)NO spark 6.0 gram-negative +JXIVJCLTQBQDPC-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)S(N)(=O)=O)C(=O)NO spark 6.0 gram-negative +ZXGBZDSRFHPJIH-GOSISDBHSA-N CCNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNN=C1)C(=O)NO spark 7.0 gram-negative +NYHGCFNWXAOPCU-XRRIUQSZSA-N CC(C)(NCC1=CN=CC=C1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 7.0 gram-negative +AZYNXPCCUOXSGR-MEDHRJKHSA-N CC(C)(NC1COC1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 6.0 gram-negative +KIKRRTTWJNDIGQ-YWPBOTNQSA-N CC(C)(NCC(O)=O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 5.0 gram-negative +JGIYYCMDEUNCPJ-KRWDZBQOSA-N OCCNC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 4.5 5.5 gram-negative +CXAMTLVTVDMPCT-IBGZPJMESA-N ONC(=O)[C@H](CNCC1CC1)NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1 spark 4.5 5.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NTMMEJPDNWQXLS-IBGZPJMESA-N CCN(CC)C[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +OFHPFGWZTXHWEE-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(O)=O)C(=O)NO spark 4.0 5.0 gram-negative +SJBGMBDYOKULPV-ZDIYHFPSSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1(F)F)C(=O)NO spark 6.0 gram-negative +UBUFDHNYISSMFX-MRXNPFEDSA-N CCCCCCCC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BYZIVKMJSGCAMS-KRWDZBQOSA-N CC(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +DBMWMWNPPWFMDG-MQSIBISMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C(F)(F)F)C(=O)NO spark 4.5 6.0 gram-negative +BSHQRSDQOWNNAV-ABPVARSCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C(F)=C/CC1CC1)C(=O)NO spark 5.0 gram-negative +DBKWHCRCWPUYDL-YWPBOTNQSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CN1CCC(F)(F)CC1)C(=O)NO spark 5.5 gram-negative +WPZSQXARFZMMDO-CSPWOOARSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CN=C(N)S1)C(=O)NO spark 6.0 gram-negative +GBMJBRDIIFQXKQ-DOMZBBRYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC=C(C)C)C(=O)NO spark 4.5 5.0 gram-negative +CRZKYKKIYUKNSJ-YVARQFDVSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(\C=C\C#CCF)C=C1)C(=O)NO spark 5.0 gram-negative +FVBXFYXFKCNBHS-QGZVFWFLSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCOC1CC1)C(=O)NO spark 6.0 gram-negative +ZQFWBUKCZVOJDP-HTAPYJJXSA-N C[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)[C@@H](N)C(=O)NO spark 5.0 gram-negative +GTSCNSUZZFCTPD-DVECYGJZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)N1CCN(C)CC1)C(=O)NO spark 6.0 gram-negative +GYNNZQRPNFIZEF-PXAZEXFGSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)S(N)(=O)=O)C(=O)NO spark 4.0 6.0 gram-negative +KOZSPMSHSUZORU-MLGOLLRUSA-N C[C@@H](N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +WECDOEXJARGDBC-VGOFRKELSA-N C[C@@H](N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +ACIVWCAOHXMUFH-MRXNPFEDSA-N CCOCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-negative +KIEPVCFEUGNMHR-OAHLLOKOSA-N COCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] ['Fatty acyls'] ['Fatty acids'] gram-negative +BNPSXXHKYMBORS-HSZRJFAPSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)N1CCNCC1)C(=O)NO spark 6.0 gram-negative +FCONKAKTLIVADW-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1CCCC1)C(=O)NO spark 6.0 gram-negative +QXCKUEYWQHCLDF-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1CCCC1)C(=O)NO spark 6.0 gram-negative +WPTIVQUXRLWWMG-FIYNHDKVSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CNC3CC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +FCJAHIHSEBCPQD-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +MZXSBWSMAWLUPG-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(F)=CC=C1)C(=O)NO spark 4.5 6.0 gram-negative +IYGBYIANPBWIEE-QGZVFWFLSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CSC=C1)C(=O)NO spark 6.0 gram-negative +YQOPGRSTKYPTLN-BDHHJBHZSA-N CC(C)\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +RRJBHRICQQQPOL-UHFFFAOYSA-N NS(=O)(=O)C1=CC=C(C=C1)C1=C(CCC(=O)NO)C2=CC=CC=C2N1 spark 3.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GKEAJLFDRLXXAJ-QRWLVFNGSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(NS(C)(=O)=O)C=C1)C(=O)NO spark 6.0 gram-negative +MYSPRLAHOCVCBY-ODPJWBIYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC(O)C1=CC=CC=C1)C(=O)NO spark 5.0 gram-negative +IKZMMIDKDSNTIF-GITZNGSGSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=NC=C1)C(=O)NO spark 6.0 gram-negative +JBYTWJPOPIKZRU-GNMOFYLKSA-N C[C@@H](NC(=O)CN[C@H](C)C1=CC=CC=C1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 5.0 gram-negative +WAYCQSJWPIMOEB-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(COCC(F)(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +NAYDOYHXPBEBEN-MDZRGWNJSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H](C)N1CCOCC1)C(=O)NO spark 5.0 gram-negative +BAEITEVPUNNKBP-HWKANZROSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +JZTGASSTGPBXJV-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(F)(F)F)C(=O)NO spark 6.0 gram-negative +NAYDOYHXPBEBEN-FCEWJHQRSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H](C)N1CCOCC1)C(=O)NO spark 5.0 gram-negative +DWAKGPVRILJFCO-IERDGZPVSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCCC#N)C=C1)C(=O)NO spark 6.0 gram-negative +BFWCJDBPJAQDIQ-UGSOOPFHSA-N C[C@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +MSACXAHRUOPAJQ-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +INQPOIMHXRCAPQ-QRWLVFNGSA-N CCOCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 6.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +JOQICGNSLBRWPQ-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(F)C=C1)C(=O)NO spark 4.0 6.0 gram-negative +WBSUTMNHRVHSCH-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=C(Cl)C=CC=C1)C(=O)NO spark 5.0 6.0 gram-negative +WBFMJLGFBNUPTG-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(Cl)C=C1)C(=O)NO spark 6.0 gram-negative +HEASMMDCBVJDAT-JXNIKQLSSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +RPJOXUCMZBMCAB-HRFSGMKKSA-N C[C@@H](NC(=O)CNC1CC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +BIMYZHDZZJRBRJ-WBMJQRKESA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=NC=C1)C(=O)NO spark 5.0 gram-negative +SKQUESIGVGACRC-UCQYBQKSSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +GHVNSISXCDENFN-UJXFUWLCSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CO)C=C1)C(=O)NO spark 5.0 gram-negative +KDIKRRJWDMLGQL-IBGZPJMESA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CO)C=C1)C(=O)NO spark 5.5 gram-negative +UQPHJPAAMZWREJ-KRWDZBQOSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN)C=C1)C(=O)NO spark 5.0 gram-negative +OYHZOEAZFZYATA-QHCPKHFHSA-N CN(C)C(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +GGQJUDRHYBDZII-PEAOBZDDSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CO)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +QTKJHEXXJYIRPZ-JMRJMOQGSA-N ONC(=O)[C@H](CN1C=NC=N1)NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1 spark 6.0 gram-negative +ZTLYIFIWOZDVIS-QHCPKHFHSA-N CN(C)CC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 5.0 gram-negative +KZHPPXBLDULJPB-KDOFPFPSSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CN=C1)C(=O)NO spark 6.0 gram-negative +KVXCKLJETRPGNK-KRWDZBQOSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(NC(=O)CN)C=C1)C(=O)NO spark 5.0 gram-negative +NRCZAOBMLIGMGS-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(=CC=C1)[N+]([O-])=O)C(=O)NO spark 6.0 gram-negative +RKPUVLGRVCPUQP-OTYXRUKQSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(S1)C1=CC=C(SC)C=C1)C(=O)NO spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +MSCVVHYFHLCHNR-DIFFPNOSSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C1=CC=C(OCC(=O)NO)C=C1)C(=O)NO spark 4.5 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JHXGWMRDLXLOQG-QHCPKHFHSA-N CNCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +FELFFWGXIAJCHC-IBGZPJMESA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(C=C1)S(=O)(=O)NC1CC1)C(=O)NO spark 5.0 gram-negative +KHRRUCDZHKZPSC-NRFANRHFSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(C=C1)S(=O)(=O)N1CCC(F)CC1)C(=O)NO spark 5.0 gram-negative +QMCYOJDQZWZPIN-DEOSSOPVSA-N ONC(=O)[C@H](CC1CC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ADWQNFPVTCGEFR-BBMPLOMVSA-N ONC(=O)[C@H](CC1CCCN1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MLEONLDFIAHPDU-HXOBKFHXSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)CC2)C=C1)C(=O)NO spark 6.0 gram-negative +YPMUHJLMJXLCPA-QHCPKHFHSA-N OCCNC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +VWQIHKBSWPJVNK-JPYJTQIMSA-N C[C@@H](O)[C@H](NCC1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +ZCGTYNRFZGQNFR-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1CCS(=O)(=O)CC1 spark 5.0 gram-negative +VPHPTAJQRCEWCE-NDEPHWFRSA-N ONC(=O)[C@H](CCC1CCCCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] [] gram-negative +HJIVXKBWEJXFJP-UHFFFAOYSA-N CC(C)(F)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +QSVQVIRXTNZCKC-VWLOTQADSA-N ONC(=O)[C@H](CNC(=O)N1CCOCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +UOBZLFWDENYUDO-QHCPKHFHSA-N ONC(=O)[C@@H]1CNCCN1C(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +NIDBYWFQRDBNSA-DEOSSOPVSA-N CC(C)[C@H](N(C)C(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +DKBHCYRLCQSXNK-DVECYGJZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +XEPWJKKXEQNPJS-IBGZPJMESA-N NC[C@H](NC(=O)C1=CN=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 4.0 gram-negative +KQLUWRGZGHSDEP-BJKOFHAPSA-N CC(C)[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +RZHKGZHKIJXSQG-QFIPXVFZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)CC2)C=C1)C(=O)NO spark 5.5 gram-negative +AYVKJDHEFVQDQF-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CN=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +CNACBXBDJARFJY-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(SC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +BLQZOGVRLUQOFU-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)N(C)CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 [] [] [] gram-negative +OHKGTWSRWSIZOW-UHFFFAOYSA-N CC(CC(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +SEVVOJWXWIBANL-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(COC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +GHFYBXMKHMWYRN-UHFFFAOYSA-N CC(C)(C)C(CC(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +WSYOYCMDRIWOGX-SCZZXKLOSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C)C=C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FABGRWCBUIHBSI-BZQUDMEWSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCCC2C)C=C1)C(=O)NO spark 5.0 gram-negative +ACIPCQRTCTUZPD-QAWQHFAHSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CC(C)OC(C)C2)C=C1)C(=O)NO spark 5.0 gram-negative +ZJKOXILJGDMWQG-HWOJSTDLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCCC2C(O)=O)C=C1)C(=O)NO spark 5.0 gram-negative +VGDXQGRXQIZXDJ-DFHRPNOPSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(O)(CC2)C2=CC=CC=C2)C=C1)C(=O)NO spark 5.0 gram-negative +KVQWOCDQGUCWOE-ZHRRBRCNSA-N C[C@@H](O)[C@H](NC(=O)C1=CC(O)=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 4.0 gram-positive +LMUZKKMOIOGLDQ-ZHRRBRCNSA-N C[C@@H](O)[C@H](NC(=O)C1=C(Cl)C=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +BHMJLEJXKFDTGK-ZHRRBRCNSA-N C[C@@H](O)[C@H](NC(=O)C1=CC(F)=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +LNGXSLZCXLCHMO-GAJHUEQPSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)CC2)C=C1)C(=O)NO spark 4.0 gram-negative +UJPUBAXWNNTTNO-MHZLTWQESA-N ONC(=O)[C@H](CC1=CC=C(O)C=C1)NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +VXBMBBMCWWEWPC-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)(F)CC2)C=C1)C(=O)NO spark 6.0 gram-negative +XQIJYAGADVVUMD-KOSHJBKYSA-N COC1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)CC1 spark 5.0 gram-negative +SJBCTTWKAWTKQS-NRFANRHFSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +HTVOLSHEABFSBA-GOTSBHOMSA-N N[C@H]1C[C@H](N(C1)C(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +FQYBTYFKOHPWQT-HTAPYJJXSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +HPPQTJSDCSGPAX-PKTZIBPZSA-N ONC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.5 [] [] ['Alkaloids'] gram-negative +QRQKVQCDKFEWSW-QHCPKHFHSA-N ONC(=O)[C@@H]1CCCN1C(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +VVQDHICDEIAUCZ-QHCPKHFHSA-N CC(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.5 gram-negative +LIJVMAXKPAIQMG-YTAMCVSNSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1(O)CCOC1)C(=O)NO spark 5.0 gram-negative +BVIBBAAVCDRLIA-QGZVFWFLSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C1(CS(=O)(=O)C1)C#C spark 5.5 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +XCRCOQKCNTVKBP-UHFFFAOYSA-N CSC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.5 gram-negative +STUCTVUZRATKJC-GFCCVEGCSA-N CC1(CCNCC1)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +VGRRLWPGNDANMS-MRXNPFEDSA-N COC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +MOGXNINZMYWFHN-JTQLQIEISA-N COC1(CNC1)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +AKXVROWQSCWJEH-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +NNSRAALTMNOPLB-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.0 [] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +GDLLXWDCQMREBP-LLVKDONJSA-N CCCCCCCC(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YVJKBEAVHHBZBO-ISZGNANSSA-N C\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Fatty alcohols', 'Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +DCXKAPHVWAQFFE-OAHLLOKOSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NC(=O)C1COC1 spark 4.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +DGUOASQKCADJLI-CYBMUJFWSA-N CC(C)([C@H](NC(=O)C1=CC=C(Cl)C=C1)C(=O)NO)S(=O)(=O)CC1COC1 spark 5.0 [] [] [] gram-negative +BCNJSDPHNTZNMW-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC)C(=O)NO spark 6.0 gram-negative +WURWZCAXUASNHW-GOSISDBHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC2(CNC2)C1)C(=O)NO spark 5.0 gram-negative +FLNOHEUHQYZXJH-UHFFFAOYSA-N COC1(CN(C1)C(C)=O)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +DISCOIYAILWOCW-UHFFFAOYSA-N [H]C(=O)N1CC(O)(C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +VSZMDLLCCYPALY-UHFFFAOYSA-N CS(=O)(=O)N1CC(O)(C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +CWLBCPAAJSOUFW-JOCHJYFZSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO)S(=O)(=O)CC1=CN=CS1 spark 5.5 gram-negative +IJTMQBGKKKWNGZ-APWZRJJASA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)[C@]1(O)CCNC1 spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +HUDHTRLCBSEXFD-MAUKXSAKSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@@H](C(=O)NO)[C@](C)(O)C1CN(C)C1 spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +HUDHTRLCBSEXFD-QAPCUYQASA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)[C@@](C)(O)C1CN(C)C1 spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +HNRXMBVITAZCGI-DVKDBIPTSA-N CN1CC(O)(C1)C(NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 5.5 gram-negative +BBFLFNMFAVVBOF-YOEHRIQHSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@@H](C(=O)NO)[C@@](C)(O)C1CNC1 spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +YHMFGLGQSQCEAN-LJQANCHMSA-N CN1CC(C1)SC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +ZIEIPECHNHIRSH-HYVNUMGLSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H](O)C1)C(=O)NO spark 6.0 gram-negative +LHKOTHRCFIGLPG-UHFFFAOYSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)NC1(CCC1)C(=O)NO spark 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +KJTWXOREYIFYDZ-INIZCTEOSA-N CC(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +VJQPCOFPXVLNDP-UHFFFAOYSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CN(CCO)C1 spark 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +JHZUXKWMMMHSRX-UHFFFAOYSA-N CN1CC(O)(C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +QFOAHIVVEWCDCB-SNVBAGLBSA-N CN(C)C1=CC=C(C=N1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +RSBLJDCSCSPHOU-UHFFFAOYSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1=CC=CNC1=O spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FOHWQIZFZLDPOO-HCXYKTFWSA-N OC[C@@H]1C[C@H]1C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@H]1COCCN1)C(=O)NO spark 6.0 [] [] [] gram-negative +AESJMRSCHVPKNM-UHFFFAOYSA-N NC1CC(O)(C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.0 gram-negative +OYDPDAMLFJBKOJ-MRXNPFEDSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NC1CCC1 spark 5.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ANHZNVFYVMZRSM-RRKGBCIJSA-N CCC1=CCC(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RPFGGHQENAXVTK-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)N1CCC(CC1)C(F)(F)F)C(=O)NO spark 4.0 [] [] [] gram-negative +CBDMWGJORMGMEG-MRVPVSSYSA-N CC(C)(N)[C@H](NC(=O)N1CC2(CCC2)C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KQFIQVFSJHNWDA-RBSFLKMASA-N CC(C)(N)[C@H](NC(=O)[C@H]1CC[C@@H](CC1)C1=CC=CC=C1)C(=O)NO spark 5.0 [] [] [] gram-negative +RQFIFUHSHNRUSZ-UHFFFAOYSA-N COC1=CC(F)=C(C=C1)C1=CC(=O)N(CCC(C)(NS(C)(=O)=O)C(=O)NO)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LMICTGJZQILFIO-UHFFFAOYSA-N CN1C=NC(C)=C1C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.5 gram-negative +PGKZDSHVKXHNCT-KAVNDROISA-N CC(C)(N)[C@H](NC(=O)N1CC2CC2C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MEGXRPJZFIDSLT-HSALFYBXSA-N CC(C)(NCCC#N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 5.0 gram-negative +CNNOZZOACDJESU-QGZVFWFLSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCOCCO)C(=O)NO)S(C)(=O)=O spark 5.0 gram-negative +HKANNAXQOARXDY-HXUWFJFHSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO)S(=O)(=O)CCO spark 5.0 gram-negative +ZPCSICNYTZNMBK-QPPBQGQZSA-N CC1=NOC(=C1)[C@](C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 6.0 gram-negative +XYGOUAVGTIQBSZ-YSSOQSIOSA-N NC1(COC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(O)CO)C(=O)NO spark 5.0 gram-negative +UMBQVNFLSOFYDD-GOSISDBHSA-N NC1(COC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 6.0 gram-negative +XHBMDQJWHSWDJN-SNVBAGLBSA-N COC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DUERVSGEFFVIKX-CEXWTWQISA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CNCCO)C(=O)NO spark 5.0 gram-negative +SWVULVKHEJPYER-OUNSHVDWSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)N1CC(O)C1)C(=O)NO spark 6.0 gram-negative +MZZNSDDIUVDVHX-OXJNMPFZSA-N C[C@H](N(C)C)C(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VVQFSQPBFUSNFR-CYBMUJFWSA-N CC1=CC=C(C=C1)C1=CC(=NO1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WNKOOFUVQLWECO-LLVKDONJSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO spark 6.0 gram-negative +JIWCDDDEDRURDZ-CYBMUJFWSA-N COCC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] ['Fatty acyls'] ['Fatty acids'] gram-negative +RDMWYLRIEVMBMJ-OAHLLOKOSA-N COC1=CC=C(C=N1)C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JIKWHXIXVJOARE-KDOFPFPSSA-N [H]C(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)NC)C(=O)NO spark 6.0 [] [] ['Alkaloids'] gram-negative +QGAQATCIRUULEA-GVDBMIGSSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1CO[C@@H]1CO)C(=O)NO spark 5.0 gram-negative +SGDQOWMVSKWGAT-LSDHHAIUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H](O)CO)C(=O)NO spark 5.5 gram-negative +ZMLIHQPJRGERCH-ZSGPHXLJSA-N CN[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +JLKYTZRGNDNBSS-ZENOOKHLSA-N CN[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H](C)O)C(=O)NO spark 5.0 gram-negative +ARLDZEILIHLXPU-OEMAIJDKSA-N COC(CO)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +GYDWDXMLSBXNLT-QGZVFWFLSA-N CN1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YRCFUOWVDNHFHJ-QTWGFKIWSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(O)CO)C(=O)NO spark 5.0 gram-negative +UHBZUORNLBTWOD-MRXNPFEDSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CNC1)C(=O)NO spark 5.0 gram-negative +FRUKFUMENAOJPY-JKSUJKDBSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC[C@H](O)CO)C(=O)NO spark 6.0 gram-negative +ZWZMNOKPYPTTFA-JDEYZFBPSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@@H](O)[C@H]1CO)C(=O)NO spark 5.0 gram-negative +LEGWRQXUVIJHRJ-UMGGQSCQSA-N CC1=CC(=NO1)[C@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 5.0 gram-negative +KHZCIZOZEBWMQQ-VHYNJHTPSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(O)C1CC1CO)C(=O)NO spark 5.5 gram-negative +LMAZJUSJEGKYHV-CDMIOBSGSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC[C@@]1(O)C[C@H](CO)C1)C(=O)NO spark 5.0 gram-negative +SCXJNWTVWHYKMZ-ZJPYXAASSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1[C@@H](CO)[C@H]1CO)C(=O)NO spark 4.5 5.0 gram-negative +LNIRCYVDABAYRE-CRLJJSMGSA-N CC(C)(N)[C@H](NC(=O)C1=CC2=C(S1)C=C(C=C2)C#CC1C[C@H]1CO)C(=O)NO spark 5.0 gram-negative +QSPXFYTYNASBEQ-OAHLLOKOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCN)C(=O)NO spark 5.0 gram-negative +LKIFAEIWEXYBMV-DYVFJYSZSA-N CN[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +YMOWCSKRQLQHAS-MERJSTESSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@@H]1C(O)=O)C(=O)NO spark 5.0 gram-negative +QHPQFXODMYUAAX-QGZVFWFLSA-N CN(C)C1=NC=C(S1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 7.0 [] [] ['Alkaloids'] gram-negative +QRKHVKYXEUXZPS-SRAASQIVSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC\C(C1)=N/O)C(=O)NO spark 6.0 gram-negative +PAHIKCCORLJYDU-GOSISDBHSA-N CCN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] [] [] gram-negative +HBQZBTBHRUPION-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CCF)N=C1)C(=O)NO spark 7.0 gram-negative +QWFWPEBYVUUQNM-KPMSDPLLSA-N CON=C1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 7.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +FXEHKBWPAMYZFY-UQJFVLDMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@@H]1C(C)(C)O)C(=O)NO spark 6.0 gram-negative +SUIOFLZRMDVGDV-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(S1)N1CCOCC1)C(=O)NO spark 6.0 gram-negative +YPYJOKQDOJCUTH-XCWJXAQQSA-N CC(O)CN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +KPMSNPIIGRKLAK-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(CNC2CC2)S1)C(=O)NO spark 6.0 gram-negative +QXXNWMLRQHXNRG-BDVYOWHSSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@H](O)C1)C(=O)NO spark 6.0 gram-negative +LIOPOLLJEWOYHJ-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(CO)CO)C(=O)NO spark 5.0 gram-negative +GKBKQJBIXDHIIT-OAHLLOKOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +OKEVGXJFVNORRW-UHFFFAOYSA-N CN(C)C1(CC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 4.0 6.0 gram-negative +OKURXRFBZMGVJO-GOSISDBHSA-N CC(C)(NC(=O)CN)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 4.5 6.0 gram-negative +SGDQOWMVSKWGAT-YSSOQSIOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(O)CO)C(=O)NO spark 5.0 gram-negative +RWDRJIRWGKHFKM-HXUWFJFHSA-N CC(C)N(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +QQBAKYSCTVIBMG-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(F)CCC1)C(=O)NO spark 5.0 6.0 gram-negative +MHNPZRWUPNMLTH-OAQYLSRUSA-N CN(C)S(=O)(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +KRSLQUVHGYJTEI-IBGZPJMESA-N ONC(=O)[C@H](CNC1CCC1)NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1 spark 5.0 [] [] [] gram-negative +IENANTHGMFMBPZ-SFHVURJKSA-N CCCNC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.5 gram-negative +SUUVQSAXMSIOMW-HNNXBMFYSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +ZITFTZKMGHAATA-LJQANCHMSA-N CC(=O)NS(=O)(=O)C1=CC=C(S1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +BITTVOXLCCDHET-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CC=C1)C(=O)NO spark 5.0 6.0 gram-negative +URVDPJBBDLCHFG-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC=C1CCN(CC1)S(C)(=O)=O)C(=O)NO spark 6.0 gram-negative +GTDHDVPJHKPZBM-JOCHJYFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CC(=O)N2CCOCC2)N=C1)C(=O)NO spark 5.0 gram-negative +PYJJCIDCWROPAD-HXUWFJFHSA-N COC1=C(F)C=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 6.0 [] [] ['Polyketides'] gram-negative +PAPCMSUHJSPLLP-HZRSZRRBSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC=C1CCS(=O)CC1)C(=O)NO spark 5.5 gram-negative +ARGKQDPJKHXHAV-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CCO)N=C1)C(=O)NO spark 6.0 gram-negative +LITHHYYSTGFTKF-SPRKHNEWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2CC2(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +BLKDCGWMNHTYLM-RUZDIDTESA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CN2CCN(CC2)S(C)(=O)=O)C=C1)C(=O)NO spark 6.0 gram-negative +SFQPGCWPUHPNGH-MEDHRJKHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CC1CCOCC1)C(=O)NO spark 6.0 gram-negative +QXWWIEVIEACEJO-NJELEJDNSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CN1CCC(F)(F)C1)C(=O)NO spark 5.0 gram-negative +JWQWZMKLGXLSJX-MQSIBISMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C(F)(F)F)C(=O)NO spark 5.0 gram-negative +UMIAQWJOYANQBR-CWIOURORSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C/CC1CC1)C(=O)NO spark 6.0 gram-negative +OTEIJRAHFQLKPZ-OBHDYHNASA-N CCC\C=C(/F)C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FAPQAYRXGLPDEX-INSVYWFGSA-N CC(NC(N)=N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +KSQMVEOMWQAXLN-NWNNTGRJSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C(F)=C/C1CCC1)C(=O)NO spark 4.5 5.0 gram-negative +YWRJHRQMWGZHIM-OAJJDEHYSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CCC1CC1)C(=O)NO spark 4.5 6.0 gram-negative +XUOYKJLDISAEED-VDNIUXDYSA-N CC(C)(NC=O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C/C1CCC1)C(=O)NO spark 5.0 gram-negative +MSOBMDALQHNSAD-MRXNPFEDSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CS1)C(=O)NO spark 6.0 gram-negative +MOGWEDZDEXTAIC-LLCTXKFZSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CNN=C2)C=C1)C(=O)NO spark 6.0 gram-negative +ZTASYHJEKWGPIM-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC=C1CCCC1)C(=O)NO spark 5.0 6.0 gram-negative +REUIETRTBQDGFT-OAHLLOKOSA-N CNCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KOZSPMSHSUZORU-LRDDRELGSA-N C[C@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +YNLQCUKDVWGYHT-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCOC1CC1)C(=O)NO spark 6.0 gram-negative +SOIQCOPWIASAIS-BHIYHBOVSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1CC[C@H](O)CC1)C(=O)NO spark 6.0 gram-negative +QSMGVRNWYHOUPJ-ABAIWWIYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(N)S1)C(=O)NO spark 6.0 gram-negative +PYBPFUWJTYBSTO-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CN=C1)C(=O)NO spark 6.0 gram-negative +OSSYARKPACELTC-QGZVFWFLSA-N CC(C)CC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +UZTHRQJDKSHRFU-DYVFJYSZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CN=C1)C(=O)NO spark 5.0 gram-negative +PNSFBAXBYACYGE-QKYXPGDISA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CCCC1)C(=O)NO spark 5.0 6.0 gram-negative +HREXEXBGVFGJPX-JOCHJYFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCS(=O)(=O)CC2)C=C1)C(=O)NO spark 6.0 gram-negative +IFPFQBBGQDOSGR-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CS1)C(=O)NO spark 4.5 7.0 gram-negative +VMLGNCPNYRWWEL-VGSWGCGISA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CNCCF)C=C1)C(=O)NO spark 6.0 gram-negative +TUAJCMUBCYDYON-KDOFPFPSSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCNCC1)C(=O)NO spark 5.0 gram-negative +SECHGIDVBGVBQB-LLCTXKFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 5.0 7.0 gram-negative +PGWLGQIKZKTVSO-LLCTXKFZSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 6.0 gram-negative +BMYBSTRHTBUGNA-OXAODCTLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CN=CC=C1)C(=O)NO spark 5.0 gram-negative +DVJMGVPDVAAEAS-ZHRRBRCNSA-N C[C@@H](NC(=O)CNC1CC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +VGRIPQLLZHONTL-IERDGZPVSA-N CC(C)OCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 6.0 [] [] [] gram-negative +JDSVRZLCUCBVJH-WRGHYRGKSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC(O)C1=CC=C(CO)C=C1)C(=O)NO spark 5.0 gram-negative +KKSLUAJRLJXVCM-FHBKIBBGSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(F)C=C1)C(=O)NO spark 4.5 6.0 gram-negative +GJENCSIMHQZNFX-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC(F)(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +HKJVUUNRDLIAEB-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=NC=C1)C(=O)NO spark 6.0 gram-negative +AKUIHMFZDIAGOV-QRQCRPRQSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(NC(=O)CNC2CC2)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +KEVZLQZLMWOQRE-XZHHEYIZSA-N C[C@@H](NCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO)C1=CC=CC=C1 spark 5.0 5.5 gram-negative +DYJQEPRNHZEYSO-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CS(C)(=O)=O)C=C1)C(=O)NO spark 5.0 gram-negative +IXAQURXOGQRTDA-BUJZBAMKSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC(O)CO)C=C1)C(=O)NO spark 5.0 gram-negative +POWDKPKIYBQDMV-FPASBZTISA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=NC=C2)C=C1)C(=O)NO spark 6.0 gram-negative +VUMYLTDVIRCJIT-UKDOJXAYSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(OC(F)(F)F)C=C2)C=C1)C(=O)NO spark 5.0 5.0 gram-positive +KVHQMRVEALTBPM-CQCWDEHCSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CC=C2Cl)C=C1)C(=O)NO spark 5.0 6.0 gram-negative +MCWFUYNNHIKSPB-QRWLVFNGSA-N CCNCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +PSYIUHOJYRHMSE-PWADSYQRSA-N C[C@@H](NC(=O)CNC1CC1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO spark 5.0 gram-negative +GUBOVLCZTBJNDF-PXAZEXFGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC(OC(F)(F)F)=CC=C1)C(=O)NO spark 6.0 gram-negative +JURJQCFNXCNWAB-HWOJSTDLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC2CCCO2)C=C1)C(=O)NO spark 6.0 gram-negative +PDOUPUOZFDTQFP-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +QCPGSJBFXZWRGU-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +WLSHUZYPDGPACK-KDOFPFPSSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=NC=CC=C1)C(=O)NO spark 6.0 gram-negative +HRKYATHOUYJEAR-HXOBKFHXSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +SKQUESIGVGACRC-JZIXXMOCSA-N C[C@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +RVYVEDXVMSTAPI-PIBOFXKISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +HMZYHIGFWWGWEB-WHLCUDGSSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +NSODELLYTGLRDN-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNS(C)(=O)=O)C=C1)C(=O)NO spark 5.0 gram-negative +CGTIVZXKHWEZQI-ACJLOTCBSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN)C=C1)C(=O)NO spark 4.0 gram-negative +DOPPMZZJSLMPQY-QFIPXVFZSA-N CNC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +ZLFZKYISIDMCPY-ISTCRNMPSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +FIHWOBUSYKIMCB-JYKURENWSA-N CO[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +RVMSFTVMHYJUBP-DUXPYHPUSA-N ONC(=O)C(NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(F)(F)F spark 6.0 gram-negative +PEIZHMPMVRCYQI-HNZJBXDGSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CO)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +FCEQEQSMCWJHRS-IBVKSMDESA-N C[C@@H](NC(=O)CN(C)C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +ZXOOAFVUNCCCCA-QFIPXVFZSA-N ONC(=O)CC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +DPSWEIGACACNGT-BNMMJKGVSA-N C[C@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +NTPWATODTSVITF-MFKMUULPSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC#C)C(=O)NO spark 5.0 gram-negative +CTTNTSUYATYBEL-MFKMUULPSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(OCCC=C)C=C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RMTUQHBOIGEBSC-SFHVURJKSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CC=C1)C(=O)NO spark 5.0 6.0 gram-negative +ALSNZSDORIAUAL-QBJLPMDFSA-N [H][C@](C)(O)[C@H](NCC1=CC=C(\C=C\C2=CC=CC=C2)C=C1)C(=O)NO spark 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +SXJPGJVZGBPSMM-IBGZPJMESA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(NC(=O)NC2CC2)C=C1)C(=O)NO spark 4.0 gram-negative +AKJMTTUXQRKFPK-SANMLTNESA-N ONC(=O)[C@H](CNC(=O)CNC1CCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MJTVWOSDYGIEDP-IBGZPJMESA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC(=O)CCC(O)=O)C=C1)C(=O)NO spark 4.0 gram-negative +KIFRIPFOELIZJI-SKFGKQHZSA-N CC(C)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +RNLAKLWXCYNPSE-VWLOTQADSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1CCCC1 spark 5.0 gram-negative +DPYWCCNXAFCNSE-UHFFFAOYSA-N ONC(=O)C(CC1=CNC2=NC=CC=C12)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SMMZSTNVBDIINP-QHCPKHFHSA-N ONC(=O)[C@H](CN1C=NC=N1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +TUKPTBORFXAZQY-VWLOTQADSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1CCNCC1 spark 4.0 4.5 gram-negative +FQYBTYFKOHPWQT-VGOFRKELSA-N C[C@@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +QRQKVQCDKFEWSW-HSZRJFAPSA-N ONC(=O)[C@H]1CCCN1C(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LYSRWYDAJNVIJI-SANMLTNESA-N ONC(=O)[C@H](CNC(=O)C1CCNCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +IGDKQDARVNJDEH-NRFANRHFSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)(F)CC2)C(F)=C1)C(=O)NO spark 5.0 gram-negative +VIXVSABSISZUPD-QHCPKHFHSA-N CN(C)C[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +KBEUUXJUTADXNC-KRWDZBQOSA-N C[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +SHUOXDGIPMWCQB-UHFFFAOYSA-N CC(C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO)C1=CC=CC=C1 spark 5.0 gram-negative +ASOJFAGDKNPDAC-QHCPKHFHSA-N COC1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H](CN)C(=O)NO)CC1 spark 5.0 gram-negative +XKLRVOIYLYPKRQ-QHCPKHFHSA-N CC1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H](CN)C(=O)NO)CC1 spark 4.5 5.0 gram-negative +FXALLCUKLQIYOE-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CN=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +ORIITLLXEVBNAC-KEKNWZKVSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC(C2)C(F)(F)F)C=C1)C(=O)NO spark 4.5 5.0 gram-negative +AKWJKOZBZVHHDB-NRFANRHFSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)(F)CC2)C=C1)C(=O)NO spark 4.0 6.0 gram-negative +HOTNKITWKQQCMI-QHCPKHFHSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC3(CC2)OCCO3)C=C1)C(=O)NO spark 5.0 gram-negative +CPICVTZHIGGRRP-JPYJTQIMSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=C(C)C=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +MYAXZSHMSPYOHH-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C(=C1)S(C)(=O)=O)C(=O)NO spark 5.0 gram-negative +VRVSYLFKLGGPNR-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +ABCWTBUDDZBXCC-RISCZKNCSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 3.5 [] [] [] gram-negative +VEOPBVVMADHRFR-FBFJCBDHSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2C(C)CCCC2C)C=C1)C(=O)NO spark 5.0 gram-negative +IEKFSEYDCOYZGN-DOMZBBRYSA-N CCCCCCC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +AWUMQFCOBKINBL-SKDRFNHKSA-N CCCC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +GCBRSGFKHYPMFW-BBXSYUKCSA-N CC[C@@H]1CN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)C[C@@H](O1)N(C)C spark 5.0 gram-negative +PRQHJTWPRLRREJ-AMGIVPHBSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)(N2CCCCC2)C(N)=O)C=C1)C(=O)NO spark 5.0 gram-negative +CSRQGSNLJZTIFC-QZNFLZPFSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC(CO)C2)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +VNFIJTIXAZZGFF-KOSHJBKYSA-N COC(=O)C1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)CC1 spark 4.0 6.0 gram-negative +FGGIWSKKUYOWIN-LOOXXMCZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCCC2CCO)C=C1)C(=O)NO spark 5.0 gram-negative +BIKBIXHZAVQUCB-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C(O)=O)C=C1)C(=O)NO spark 4.0 gram-negative +YLUMQEIDZROEQV-KTOAUKMOSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC3CCCCC23)C=C1)C(=O)NO spark 5.0 gram-negative +UPVGYKAZSNPGBW-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C(N)=O)C=C1)C(=O)NO spark 5.0 gram-negative +SMWKWRAOEFNNAC-HWOJSTDLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC(C2)C(N)=O)C=C1)C(=O)NO spark 5.0 gram-negative +XQIJYAGADVVUMD-MHECFPHRSA-N COC1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@H]([C@H](C)O)C(=O)NO)CC1 spark 4.0 gram-negative +RLRCRQDJYQTGQW-FDDCHVKYSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCN(C)CC2)C=C1)C(=O)NO spark 4.0 gram-negative +MKFSRBRESYISPX-HHHXNRCGSA-N ONC(=O)[C@@H](CC1=CC=CC=C1)NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FXDNTNQNFVAJHQ-GGAORHGYSA-N ONC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +JFWWUXNGZJFNFW-NRFANRHFSA-N OC[C@H](NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +FFUGIWIISOHBDL-VRMQIKBVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(C2)N(C)C)C=C1)C(=O)NO spark 5.0 gram-negative +NUAWGDBTYRJKJL-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(CCO)CCO)C=C1)C(=O)NO spark 5.0 gram-negative +MRAFSCJBNMLLNR-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC2)C=C1)C(=O)NO spark 5.0 gram-negative +GWAMBXKSMFYNRQ-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCCC2=CNC=N2)C=C1)C(=O)NO spark 5.0 gram-negative +ADAJEWNBJVZACR-NDEPHWFRSA-N ONC(=O)[C@H](COCC1=CC=CC=C1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XSEWWMSOCIWLKW-HHHXNRCGSA-N ONC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JGIVMNRLFRUVCK-DEOSSOPVSA-N NCCCC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +GOCUUDXEOKIQRU-IKGGRYGDSA-N CC(C)(N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.5 gram-negative +DZUIXZHBINOYCQ-KZNAEPCWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1CC[C@H](CO)O1)C(=O)NO spark 6.0 gram-negative +ZAVCOAITSJCRDK-NSCUHMNNSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#C\C=C\CCO)C(=O)NO spark 5.0 gram-negative +JNWCABYNRNPTCW-QGZVFWFLSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C1(CS(=O)(=O)C1)C=C spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZPSPKGCBLDAOAF-MRXNPFEDSA-N CC1(CS(=O)(=O)C1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +ZLAOCTDBWQZPBI-GFCCVEGCSA-N CN(C)CC1(CNC1)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +QUHOPPUWWGTWGW-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC)C(=O)NO spark 5.0 gram-negative +MZYDBIWVBDRTDY-LJQANCHMSA-N CC(C)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Carane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +PJBDNIFVYBYUCM-UHFFFAOYSA-N CCCOC1(CNC1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +FTMUKPPELXIXIH-FOJQBMCESA-N CO[C@]1(CN[C@H]1C)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 6.0 [] [] ['Alkaloids'] gram-negative +FTMUKPPELXIXIH-PSEJXSGSSA-N CO[C@]1(CN[C@H]1C)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +MOGXNINZMYWFHN-SNVBAGLBSA-N COC1(CNC1)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 6.0 [] [] ['Alkaloids'] gram-negative +VKLPVYCWRUYWSE-NYNLCMDTSA-N C[C@@H]1NC[C@@]1(O)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +GCNCWMDSCIABFM-QGZVFWFLSA-N CN1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ZEGZZPXWZSCAFJ-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC(F)=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +OTLTYGZXKLTKBU-SECBINFHSA-N CCCCCC(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KXHSOCBXKUUSOI-UHFFFAOYSA-N [H]C(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(CS(=O)(=O)C1)OC spark 5.0 [] [] ['Alkaloids'] gram-negative +ZZTJTRHMUKJINU-OUNSHVDWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)N1CC(O)C1)C(=O)NO spark 5.5 gram-negative +GGEVDTACOLSPAP-UHFFFAOYSA-N OCCC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CC(O)C1 spark 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +YKSZXNIJPJSUQE-MRXNPFEDSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NCC1COC1 spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +WSFBYPAVVTXJKD-OAHLLOKOSA-N CC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZUCQPRQRPPXSSO-UHFFFAOYSA-N COC1(CN(C1)S(C)(=O)=O)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +WMZWEDULUBRDRY-ITUIMRKVSA-N CN(C)CCC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +JZDLALSKDHZKEW-VQTJNVASSA-N CN1CC[C@@H](C1)S(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +KJRVQLKGKLZTJM-SECBINFHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +LWUJPUVDKLAWPY-UHFFFAOYSA-N CN1CC(O)(C1)C(NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +FRRNXKVQKVSCDJ-YOEHRIQHSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@@H](C(=O)NO)[C@@](C)(O)CN(C)C spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +FRRNXKVQKVSCDJ-RHSMWYFYSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)[C@](C)(O)CN(C)C spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +VEVMWFWRPUVJGP-UHFFFAOYSA-N NC1CC(F)(C1)C(NC(=O)C1=CC=C(Br)C=C1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +XMMONRDGOPRIFK-GFCCVEGCSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +RIYWUVAZDZQFAY-UHFFFAOYSA-N CC1=C(C(NC(=O)C2=CC=C(C=C2)C#CC#CCCO)C(=O)NO)C(N)=NO1 spark 6.0 gram-negative +UNMFHCQHKHEMFB-SNVBAGLBSA-N CSC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.5 [] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +DMYBVHVXWGSTAQ-QVDQXJPCSA-N CC1CCCN(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JKJMYNYKUIPRFS-SECBINFHSA-N CSC1=CC=C(C=N1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WIHZKEIQOUXIST-SNVBAGLBSA-N CCC1CCN(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YYHIPNXVGYOKCP-YSSOQSIOSA-N CC(C)(N)[C@H](NC(=O)N1CCCC(CC1)C1=CC=CC=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +LUAPZJWPQWAZDJ-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1(C)CCCCC1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VFOLHIKEZPHJHA-LJQANCHMSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)CC1CNC1 spark 5.5 gram-negative +YMVGHQHPYMQMHU-CYBMUJFWSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO spark 5.0 gram-negative +GBVOAHRSSAQMHF-OPRDCNLKSA-N C[C@H]1CC[C@@H](CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OMLCIRJHBPXHLS-HXUWFJFHSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(=O)C1CC1)C(=O)NO)S(C)(=O)=O spark 6.0 gram-negative +QHOQKRVOFSQJSN-LJQANCHMSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(=O)(=O)CC1CC1 spark 6.0 gram-negative +XQTUMZZGISUQFD-SNVBAGLBSA-N CC(C)(O)[C@H](NCC1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +VBCTYMJTVAPEOZ-MRXNPFEDSA-N [H]C(=O)NCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] [] [] gram-negative +GXCRWAAJPKKVSS-LJQANCHMSA-N CN(C)CCS(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +UXGJWIULRGTDNL-FDYSRKEFSA-N CC1=C(C(NC(=O)C2=CC=C(C=C2)C#CC#CC2C[C@H]2CO)C(=O)NO)C(C)=NO1 spark 6.0 gram-negative +HOZLMAZWQDETIN-UHFFFAOYSA-N CN1N=CC(Cl)=C1C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +CKNQTDDGKZIRHJ-GOSISDBHSA-N [H]C(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)S(C)(=O)=O spark 6.0 [] [] ['Alkaloids'] gram-negative +NMWAJLJWZMZVKK-UHFFFAOYSA-N COC1=CC(=O)N(CCC(C)(C(=O)NO)S(C)(=O)=O)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +QNHOMKUFLVQJNN-GFCCVEGCSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO)S(C)(=O)=O spark 5.0 gram-negative +FPSCUKVLCQYWFY-LLVKDONJSA-N COC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)S(C)(=O)=O spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +FSHSQLFMGOSMKW-CVRLYYSRSA-N C[C@@](O)(C(NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO)C1=CNN=N1 spark 4.0 gram-negative +RANQDOISZYMFOK-BPARTEKVSA-N C[C@@](O)(C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO)C1=CNN=N1 spark 5.0 gram-negative +VUXKRVFZVIPMRB-SNVBAGLBSA-N CC(C)(N)[C@H](NC(=O)C1=CN2C=CN=C2C=C1)C(=O)NO spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ISNYMSGSCVCBBH-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC(F)=C(Cl)C=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WNQKWNBAXIZSAD-SNVBAGLBSA-N COC1=C(Cl)C=CC(=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VJYODEAGNDXOII-SECBINFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC(Cl)=CC(F)=C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +JEMVFBPDWJMYCU-GGYWPGCISA-N OCCN1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)NC([C@@H](O)C1=CNN=N1)C(=O)NO spark 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +LFLDNKOBTRTMSQ-NHCUHLMSSA-N CC1=CC(=NO1)[C@@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 5.0 gram-negative +JEMVFBPDWJMYCU-RBUKOAKNSA-N OCCN1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@H](O)C1=CNN=N1)C(=O)NO spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +OIGWXBNLUZZEPD-CNBHCMJISA-N COC1CN(C1)C1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ADQVTRCLCDLXOI-SGRJHTIQSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)NC1CCN(C1)S(C)(=O)=O)C(=O)NO spark 5.5 gram-negative +WQEOTJJJHJPSDW-OTYNDTSQSA-N [H][C@@]12CN(C[C@]1([H])C2C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O)C1COC1 spark 6.0 gram-negative +DSNTWASOPANFCU-LJQANCHMSA-N COCCN1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +FAXFTCUVWKVTDC-GOSISDBHSA-O CC(C)([NH3+])[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC#CC1CC1)C(=O)NO spark 5.0 7.0 gram-negative +CRZKUZSCIMBNCN-CYBMUJFWSA-N CN1C=C(C=N1)C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QIVBFKIQJGKPIF-NKELODKYSA-N CN(C)C1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 [] [] ['Alkaloids'] gram-negative +CNQNYBJVGGKKDT-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(C)(C)OCCO)C(=O)NO spark 5.0 gram-negative +DZPJFVOVEQKIAM-ASNBIDDJSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCC(CO)C1)C(=O)NO spark 5.5 gram-negative +JZXNWSMWSRFFSX-OEMAIJDKSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC(O)CCO)C(=O)NO spark 5.0 gram-negative +HTQVWXNAOKBKQS-LEWSCRJBSA-N C[C@H](O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](N)C(F)(F)F)C(=O)NO spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +GVMMBPVELNGNKP-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C1COC1)C(=O)NO spark 6.0 gram-negative +GKOPGJZMUTWMLS-NHZBNJEXSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CCO)C(=O)NO spark 6.0 gram-negative +SZCHYQRTOLFSSE-CPUCHLNUSA-N C[C@@H](N)C(=O)N[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +DISIVDADGHWTGE-DYVFJYSZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C=O)C(=O)NO spark 6.0 gram-negative +UYGCPYOTGDKNRX-DOMZBBRYSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +FRUKFUMENAOJPY-HZPDHXFCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC[C@@H](O)CO)C(=O)NO spark 5.0 gram-negative +GVFNGKBUPDPYOU-MRXNPFEDSA-N CC(=O)NCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +CDMQRTKVZBVILJ-GVDBMIGSSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@@H]1CON)C(=O)NO spark 4.5 6.0 gram-negative +UEMJICIOXMDDEY-LRUHZDSUSA-N CNC(=O)[C@H]1CC1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +ZFODRJVOKFDPSJ-GOSISDBHSA-N [H]C(=O)N1CC(CC#CC#CC2=CC=C(C=C2)C(=O)N[C@H](C(=O)NO)C(C)(C)N)C1 spark 6.0 gram-negative +LFYVZEDEZQYUKS-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1(O)COC1)C(=O)NO spark 5.0 gram-negative +ZBLGZEGFSDNOEP-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCCO)C(=O)NO spark 6.0 gram-negative +FVSJSCYBXUDWFW-UHFFFAOYSA-N CC(C)(NCCO)C(NC(=O)C1=CC=C(C=C1)C#CC#CCO)C(=O)NO spark 6.0 gram-negative +MHQSUJXZPYREIY-DAFXYXGESA-N OC[C@@H]1CC1C#CC#CC1=CC=C(C=C1)C1=CC(=NC=C1)C(=O)NO spark 6.0 [] [] [] gram-negative +PHZLTMBVQYBCOO-UHFFFAOYSA-N [H]ONC(=O)C1=CC=CC(NC(=O)C2=CC=C(C=C2)C#CC#CC2CC2)=C1 spark 4.5 gram-negative +ODVZJMCPGUSAMH-IXDOHACOSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +VVVXKAHMTMPWPZ-FGTMMUONSA-N CNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +DHDBANVKXCCSII-SECBINFHSA-N CS(=O)(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)NO spark 3.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HHWMNXUMANSZBA-HXUWFJFHSA-N CCN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)NCCO spark 7.0 [] [] [] gram-negative +NGXJERWCDUEQOQ-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC2(C1)OCCO2)C(=O)NO spark 7.0 gram-negative +GRTBSGXFHCOIMD-GOSISDBHSA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(F)CCC1)C(=O)NO spark 7.0 gram-negative +SDJLKHJSZDYPAF-OZAIVSQSSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CC(O)CN2CCOCC2)N=C1)C(=O)NO spark 5.0 gram-negative +XWMPGEIJHILWBY-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(CNCCO)S1)C(=O)NO spark 6.0 gram-negative +HZQPQWFUZAMTKW-OAQYLSRUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(CN2CCOCC2)S1)C(=O)NO spark 6.0 gram-negative +VTYIBPFOJZTABW-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(CO)S1)C(=O)NO spark 6.0 gram-negative +STQHOIZYUJDQKC-GOSISDBHSA-N CC(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +SNCDJSDYXAXOQS-QGZVFWFLSA-N NC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CCC1)C(=O)NO spark 6.0 gram-negative +CRJLPIIPOUDJEW-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1COC1)C(=O)NO spark 6.0 gram-negative +OMGALHAOVDQVDN-GOSISDBHSA-N COC1(CCCC1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +ZOLGOSVIVDNUDA-GOSISDBHSA-N CNC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +MUOHVCNEKPNFCV-FHVRUZERSA-N CCN(CC)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 6.0 gram-negative +WBKJCCUORFGCKA-LJQANCHMSA-N CC(C)(NC(CO)CO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +GEMRGECWIMEMKP-LJQANCHMSA-N CN(C)C(=O)C1=CC=C(S1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 7.0 [] [] [] gram-negative +KASSNJLYBRRHEO-OAHLLOKOSA-N CC(C)(N)[C@H](NC(=O)C1=NC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +GGKDUKIGUDQDNA-MEDHRJKHSA-N CC(C)(NC1CNC1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 5.0 5.0 gram-positive +CYIQOCCLKCYMOA-SQZHUTIHSA-N CC(C)(NC1CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 7.0 gram-negative +ZNNVJPWRJYEFET-YWPBOTNQSA-N CC(C)(NC(=O)CN)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 6.0 gram-negative +ZWHDKMXGLJFHOY-HQMUEHRGSA-N CC(C)(NCC1CC1)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 5.0 7.0 gram-negative +DMELDYXQOHCURA-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1CCNC1=O)C(=O)NO spark 5.0 gram-negative +MNDDPQRLRGFMLF-LJQANCHMSA-N CN(C)S(=O)(=O)C1=CC=C(S1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +GRAONEJKOXTOME-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)S(=O)(=O)NC1=NC=CC=N1)C(=O)NO spark 5.0 gram-negative +WPSMWNBKIMFRTF-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC2=C(NS(=O)(=O)N2)C=C1)C(=O)NO spark 6.0 gram-negative +DNQQIEAADMASAG-JOCHJYFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CCN2CCOCC2)N=C1)C(=O)NO spark 6.0 gram-negative +BGILEQISPRJAIW-OAHLLOKOSA-N CC(C)(N)[C@H](NC(=O)N1CCC(CC1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +UTUMZPMTIBBADG-BPNQMYTISA-N CS(=O)CN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +YAVZBDZIOCVUMC-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CS(C)(=O)=O)N=C1)C(=O)NO spark 6.0 gram-negative +CSSLDOMWLWCLOW-GFOWMXPYSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC=C1CCC(O)CC1)C(=O)NO spark 6.0 gram-negative +JQRCRSLIUOBTBQ-UYWPIULCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C/C#CC2=CN=C(N)S2)C=C1)C(=O)NO spark 5.0 gram-negative +GFASOAUEQZUBGB-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC#CC1=CNN=C1)C(=O)NO spark 7.0 gram-negative +XHEOPDQRASJBQJ-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(S1)C#CC#CC1CC1)C(=O)NO spark 4.5 6.0 gram-negative +JQRCRSLIUOBTBQ-SJDLMVEWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CN=C(N)S2)C=C1)C(=O)NO spark 6.0 gram-negative +GVDITEMHDJLYLP-HXUWFJFHSA-N CN(C)C(=O)CN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.5 [] [] ['Alkaloids'] gram-negative +JKKDGBWAKADEPH-UVQBRAAOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C(F)=C\C1CC1)C(=O)NO spark 5.0 7.0 gram-negative +DXZPTYKXULDZOD-FHHGHWCOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(F)C=C1)C(=O)NO spark 5.0 7.0 gram-negative +FJTCCHLMSQBONX-OAHLLOKOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CCC1CC1)C(=O)NO spark 6.0 gram-negative +MOTDSGONCBFKGD-ZXZGFYSFSA-N CC\C=C(\F)C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +NVODVBLNXMUMLP-MJICGBHWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CCOCC1)C(=O)NO spark 6.0 gram-negative +ONXJAKVHONYCDK-FHVRUZERSA-N CC(C)(C)NS(=O)(=O)C1=CC=C(S1)\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +BKDLKYJXCRZKIA-UKINESCASA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(S1)S(N)(=O)=O)C(=O)NO spark 6.0 gram-negative +LKQLAVNKUBYOCI-BIENSFFJSA-N CN(C)C\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 [] [] ['Alkaloids'] gram-negative +VYZJQFNKCLNPBD-CSPWOOARSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CN=C(N)S1)C(=O)NO spark 6.0 gram-negative +DAYUHFHTYYFWTM-GOSISDBHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1CCC1)C(=O)NO spark 6.0 6.0 gram-positive +OFCPIQONMDKNDF-YVARQFDVSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(\C=C\C#CCF)C=C1)C(=O)NO spark 6.0 gram-negative +ZXJZGRLDXQDCJT-ZAOIQFLMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO spark 5.0 7.0 gram-negative +NLNYGPFJLKIKLB-BLLLJJGKSA-N C[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)[C@@H](N)C(=O)NO spark 5.5 gram-negative +PWIINHLXFMKBMB-LJQANCHMSA-N CNCC1=CC=C(S1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] [] ['Alkaloids'] gram-negative +KOZSPMSHSUZORU-BLLLJJGKSA-N C[C@H](N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 4.5 5.0 gram-negative +XFFQLIWUFFGTKT-XMMPIXPASA-N CN1CCN(CC1)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +NGMRAPBBAGIYSB-QQOXCAACSA-N CN1C=C(\C=C\C#CC2=CC=C(C=C2)C(=O)N[C@H](C(=O)NO)C(C)(C)N)C=N1 spark 6.0 gram-negative +ZRTZRAUVVUXTCU-QGZVFWFLSA-N CC(C)=CC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +DHYJKXNWBFZPSZ-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCN1CCOCC1)C(=O)NO spark 6.0 gram-negative +ILWIAVZOOCGJHP-BEFAXECRSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1CCCC1)C(=O)NO spark 5.0 gram-negative +AULRODDOGWIWLB-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=C(F)C=CC=C1)C(=O)NO spark 5.0 7.0 gram-negative +JLFSSSQCYWGBKV-QGZVFWFLSA-N CN1C=NC(=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +APMCRXDRUUMNQD-QGZVFWFLSA-N CN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +ASXBISYEFUNACY-UHFFFAOYSA-N NS(=O)(=O)C1=CC=C2CN(CC(CC3=CC=C(OC(F)(F)F)C=C3)C(=O)NO)C(=O)C2=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +CHPSFWCYYCYANA-SOAGJPPSSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1CC1C1=CC=CC=C1)C(=O)NO spark 4.5 5.0 gram-negative +HVEVJHQVGWLOSE-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(O)C=C1)C(=O)NO spark 4.5 6.0 gram-negative +PHSAWQHISCWFEY-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CSC=C1)C(=O)NO spark 4.5 7.0 gram-negative +NVYVHHWVZPHBFG-ZHRRBRCNSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(OC2CC2)C=C1)C(=O)NO spark 4.5 5.0 gram-negative +PCFPJEGXSBFTRA-DOMZBBRYSA-N CCC#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 4.5 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +UXJBMJFXYCSRFD-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(F)(F)F)C(=O)NO spark 5.0 5.0 gram-positive +LKEGLXCAZGHZHQ-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCCC1)C(=O)NO spark 5.0 6.0 gram-negative +UTSPFTFWSISYDC-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(F)=CC=C1)C(=O)NO spark 6.0 gram-negative +FDUIBSFZGUFITL-XMMPIXPASA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +KQRKITMFYAQKGE-VLIAUNLRSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC\C(N)=N\O)C=C1)C(=O)NO spark 5.0 gram-negative +YMSDHJSLGHJYLW-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(F)C=C1)C(=O)NO spark 7.0 gram-negative +RPNICSXFLSMHHH-IERDGZPVSA-N COCCNCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)N)C(=O)NO spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +PDOUPUOZFDTQFP-NRFANRHFSA-N CC(C)(N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 5.0 gram-negative +GVOBEXISCFCIKW-IZGFRICZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CC=C2)C=C1)C(=O)NO spark 6.0 gram-negative +AKIBRLDTJALXFT-KDOFPFPSSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCCC1)C(=O)NO spark 5.0 6.0 gram-negative +JMESBTLBUSTHAS-HXUWFJFHSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +QHRJRSIQRVFRKV-CQCWDEHCSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CC=C2F)C=C1)C(=O)NO spark 4.5 6.0 gram-negative +NOXGFYVZENQXCH-UUCGHWEQSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 7.0 gram-negative +KOZSPMSHSUZORU-WBMJQRKESA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 4.0 6.0 gram-negative +SGCAEWQWKPVAJX-JXNIKQLSSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=CC=C1)C(=O)NO spark 4.5 6.0 gram-negative +IITWEDKBPVTCIT-MWTRTKDXSA-N C[C@@H](NC(=O)CNC1CC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CO)C=C1)C(=O)NO spark 5.0 gram-negative +JRYNBUWLSKLIOH-DWXRJYCRSA-N C[C@@H](NC(=O)CNC1CC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +OSPQHROAEAHOAQ-PIBOFXKISA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +OYNUNWHBQKJCQW-HXOBKFHXSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC2=NC=CN2C)C=C1)C(=O)NO spark 5.0 gram-negative +MLFXSVLQOMQCJM-VLIAUNLRSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNCC(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +CYLMMVITAADQES-SFTDATJTSA-N NCCC[C@H](N)C(=O)NCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UUUZWIBFYRYDEC-YQVIQHHGSA-N CC(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +VUESKLSMRGCTNR-IERDGZPVSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC2)C=C1)C(=O)NO spark 5.0 gram-negative +YRHUHWAHLLSAFA-KRWDZBQOSA-N CS(=O)(=O)NC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 5.0 [] [] [] gram-negative +RBQSWCUUTLVQFS-NRFANRHFSA-N NC(=O)CCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC(=O)CCC(O)=O)C=C1)C(=O)NO spark 4.5 gram-negative +JUDCIRORGFNKNL-INIZCTEOSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CS1)C(=O)NO spark 4.5 6.0 gram-negative +YCROSOFEIMPNRH-SFHVURJKSA-N NCCC(=O)NC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +WWTDSCSOSMNQTB-UHFFFAOYSA-N NCC(NCC1=CC=C(C=C1)C#CC#CC1=CC=CC=C1)C(=O)NO spark 5.0 gram-negative +AUWZARISNZAJFC-ZHRRBRCNSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(CNC(=O)CN)=CC=C1)C(=O)NO spark 6.0 gram-negative +TZEAUMHJXYLFGI-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(N)=C(C)C=C1)C(=O)NO spark 6.0 gram-negative +UHIRLXPWQXTCCQ-YGRLFVJLSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CN=C(N)N=C1)C(=O)NO spark 5.0 gram-negative +SNBSEBHECUKIBD-ACJLOTCBSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC(F)=C(C)C=C1)C(=O)NO spark 6.0 gram-negative +SKBZVIVMBLQJLX-XATISFHKSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)C=C1)C(=O)NO spark 5.0 gram-negative +FNVJZSOCDNCZOL-PXAZEXFGSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC(O)=CC=C1)C(=O)NO spark 5.0 gram-negative +MUTWIWKBIOQYHM-OTYXRUKQSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(S1)C1=CC=C(OC)C=C1)C(=O)NO spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MGUFPCDYAXWBNZ-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(C=C1)S(=O)(=O)N1CCNCC1)C(=O)NO spark 5.0 gram-negative +ZLPSBDDOVSRLLW-QHCPKHFHSA-N COCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.5 gram-negative +RMOQVTWXJCYXKB-UQCWRWQPSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C1CCOCC1 spark 5.0 gram-negative +FKPZKYWEQVXHDK-ZGVNINRLSA-N [H]\C(C#CC1=CC=C(CN2CCOCC2)C=C1)=C(\[H])C1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 5.0 gram-negative +KJMDCEONLGIVKF-DEOSSOPVSA-N ONC(=O)[C@H](CN1C=CC=N1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BPHJCXWTHLMBQT-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1CCOCC1 spark 5.0 gram-negative +QHHFSAAASSWLPZ-FQEVSTJZSA-N CC(C)(C)NCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 4.5 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +CJAAQPDEVWHOAC-DEOSSOPVSA-N ONC(=O)[C@H](CN1CC(O)C1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QQRREKCUIZUOFK-VWLOTQADSA-N ONC(=O)[C@H](CN1CCOCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] [] gram-negative +OHEJDUQNJHGNNP-DEOSSOPVSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C1=CSC=C1 spark 5.0 gram-negative +RFEDFPWCAIQVHP-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(F)(F)F spark 6.0 gram-negative +WECDOEXJARGDBC-VGSWGCGISA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 6.0 gram-negative +VNGQYFCAWLRLEM-QFIPXVFZSA-N COC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +QTEYVQBBWAVQGK-VWLOTQADSA-N ONC(=O)[C@H](CN1CCNCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NNFYTYYEDGYDOH-YWZLYKJASA-N C[C@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.5 [] [] [] gram-negative +ORLKTRQFQRDIAR-NRFANRHFSA-N NC[C@H](NC(=O)C1=CC(F)=C(C=C1)C#CC1=CC=C(CN2CCC(F)(F)CC2)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +OLNMCCDULXPYJV-NDEPHWFRSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C2=CC=C(F)C=C2)C=C1)C(=O)NO spark 5.0 gram-negative +GBSWSYFZHHHQSR-JPYJTQIMSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C(C)=C1)C(=O)NO spark 5.0 gram-negative +DFIZSNNBOMGAIJ-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(SCC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +AKGFRKHULCAPIP-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)C1=CN=C(S1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +ZCZVBQPKDZWHJS-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(OC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +FVXKGNHEDBNVEM-MFRBVNFKSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 6.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +BZQICSJFYRBEMK-ZBLYBZFDSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)N2CCCC2)C=C1)C(=O)NO spark 5.0 gram-negative +RVFKCGPXKCRBAH-HWOJSTDLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCCC2C(N)=O)C=C1)C(=O)NO spark 5.0 gram-negative +RTUIXXFMVOXVSB-KCJUWKMLSA-N CCC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FBLJWSVZDOKQIS-CLOONOSVSA-N CCOC(=O)C1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)CC1 spark 6.0 gram-negative +NQFSDGJUDIPTMU-UHFFFAOYSA-N ONC(=O)C1(CC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +JSKZPSUKSVEYBL-ZHRRBRCNSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C(F)=C1)C(=O)NO spark 4.0 5.5 gram-negative +HLSWJBKAAZKIFN-DVECYGJZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC3(CC2)OCCO3)C=C1)C(=O)NO spark 6.0 gram-negative +ROQDRLQCDWPQOW-HWOJSTDLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC(C2)C(O)=O)C=C1)C(=O)NO spark 4.0 gram-negative +VYYOJJRNQJFXAS-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=C(C=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)S(C)(=O)=O)C(=O)NO spark 5.0 gram-negative +MIWLBPKJVRCGLR-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)C1=CSC(=N1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +OIZVUARVTRLOPZ-UQBPGWFLSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CC2=CN=CC=C2)C=C1)C(=O)NO spark 4.5 gram-negative +VXBMBBMCWWEWPC-HTAPYJJXSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)(F)CC2)C=C1)C(=O)NO spark 4.0 gram-negative +IYJZTSZPJLZWPF-UQBPGWFLSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)N(C)C)C=C1)C(=O)NO spark 4.0 gram-negative +QDQYHBODXZGXJF-NDEPHWFRSA-N ONC(=O)[C@H](COCC1=CC=CC=C1)NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KANOJHPETZGSAD-JPYJTQIMSA-N C[C@@H](O)[C@H](N(C)S(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +UEZNIVCJGJXURM-HSZRJFAPSA-N CSCC[C@@H](NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +SDIFMVOHUBKPKR-VGSWGCGISA-N COCCN(C)CC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +IYJZTSZPJLZWPF-CLOONOSVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)N(C)C)C=C1)C(=O)NO spark 5.0 gram-negative +RSTLEBDJQINILB-DVECYGJZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCN(CC2)S(=O)(=O)N(C)C)C=C1)C(=O)NO spark 5.0 gram-negative +FHHVNMVMULYSGH-OBLXYAIXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(N)C2)C=C1)C(=O)NO spark 5.0 gram-negative +FIDOZEPWGXYAOA-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(O)CC2)C=C1)C(=O)NO spark 5.5 gram-negative +ONIMJGKYYYXXSX-VGSWGCGISA-N CCN(CCO)CC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +OMFOLOQAKYFYAM-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCSCC2)C=C1)C(=O)NO spark 5.0 gram-negative +SJBCTTWKAWTKQS-OAQYLSRUSA-N NC[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +XSEWWMSOCIWLKW-MHZLTWQESA-N ONC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WIASOPCQUKZFGS-FTXHTYHOSA-N [H]C(=O)N1CC(C1)C#CC#CC12CC(C1)(C2)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 [] [] ['Alkaloids'] gram-negative +XDEOVWKBBUFSHF-AUGKKMEZSA-N CC(C)(N)[C@H](NC(=O)C12CC(C1)(C2)C#C\C=C\CO)C(=O)NO spark 4.5 gram-negative +VVOLAWAECDKZKB-VYRBHSGPSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#C[C@H](O)CO)C(=O)NO spark 5.0 gram-negative +LONQDHFHSJULDK-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1CCN(CC1)C1=CC=CC=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +PJOBUQJBYAKEMI-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)N1CCC(CC1)C1=CC=CC=C1)C(=O)NO spark 4.5 [] [] ['Alkaloids'] gram-negative +VDIYYPGCUSBQCF-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CNC1)C(=O)NO spark 5.0 gram-negative +GRZKISFUBPLMPA-CYBMUJFWSA-N CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C1(C)CNC1 spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +JSCQAODLZJPPAR-NKUHCKNESA-N ONC(=O)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C1(O)CCNC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZOXPXRVEFPZUOP-GFCCVEGCSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C1(CNC1)C1CC1 spark 6.0 [] [] ['Alkaloids'] gram-negative +VKLPVYCWRUYWSE-XBURVNOZSA-N C[C@H]1NC[C@]1(O)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.5 [] [] ['Alkaloids'] gram-negative +VCNFPXDTALXGOA-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=CC(F)=C(C=C1)C(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +IPLXHOLNOCHKQB-UHFFFAOYSA-N COC1(CNC1)C(NC(=O)C1=C(F)C=C(OC(F)(F)F)C=C1)C(=O)NO spark 4.5 [] [] ['Alkaloids'] gram-negative +LIUNAHFMRANPGZ-UHFFFAOYSA-N CCOC1(CNC1)C(NC(=O)C1=CC=C(C=C1)C#C)C(=O)NO spark 4.5 gram-negative +AHFSYOKADFJEIP-CYBMUJFWSA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO)S(=O)(=O)CC1COC1 spark 5.0 [] [] [] gram-negative +VPSJIPPZGFDQOB-UHFFFAOYSA-N CC#CC#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C1(O)CN(C)C1 spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZZCPAIKZSFGYKK-CYBMUJFWSA-N CC(C)(NCC1COC1)[C@H](NC(=O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +QVQHZORAUGAARX-UHFFFAOYSA-N COC1(CS(=O)(=O)C1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +YEYKKGMYNVRDEZ-UHFFFAOYSA-N COC1(COC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +URTGDQJFFFAVEQ-HSZRJFAPSA-N CN1C=C(CS(=O)(=O)C(C)(C)[C@H](NC(=O)C2=CC=C(C=C2)C#CC#CC2CN(CCO)C2)C(=O)NO)C=N1 spark 5.0 gram-negative +MYVIFYVHCFPYEQ-SNVBAGLBSA-N CC(C)(O)[C@H](NC1=NC=NC2=C1C=CC(Cl)=C2)C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +NLMCYIAOICGQIZ-BRFYHDHCSA-N CC(C)(N)[C@H](NC(=O)C1CCCC(F)(F)C1)C(=O)NO spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UHECBORBOXWFBQ-SECBINFHSA-N CSC1CCN(CC1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NZVRZGJATQORCG-CYBMUJFWSA-N COC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)S(=O)(=O)C1CNC1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UNTVWWMHXZFBMN-ZYMOGRSISA-N CC(C)([C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC(O)CO)C(=O)NO)S(C)(=O)=O spark 5.0 gram-negative +SHKDZSAWXWWLPH-UHFFFAOYSA-N CC1=C(C(NCC2=CC=C(C=C2)C#CC#CCCO)C(=O)NO)C(C)=NO1 spark 4.5 gram-negative +YDSCYPHQLQHALZ-SNVBAGLBSA-N CC(C)(N)[C@H](NCC1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +HLXVCVQVBVHOBM-UHFFFAOYSA-N CC1=C(C(NCC2=CC=C(I)C=C2)C(=O)NO)C(C)=NO1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WXYKLUPFBGCWPD-OAQYLSRUSA-N CC(C)CC(=O)N1CC(C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 [] [] ['Alkaloids'] gram-negative +MVKYTGWNTUZFJX-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)C(=O)C1CC1)C(=O)NO spark 6.0 gram-negative +ZHXIGWOBCFAPLG-QGZVFWFLSA-N CC(C)([C@H](NCC1=CC=C(C=C1)C#CC#CCCO)C(=O)NO)S(C)(=O)=O spark 5.0 gram-negative +VRKYHYMFILMALS-QGZVFWFLSA-N CC(=O)NCCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 [] [] [] gram-negative +YLGGFHINOVIXBJ-CYBMUJFWSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C)C(=O)NO spark 6.0 gram-negative +VNGHCAVQLOJDMV-LBPRGKRZSA-N CN1C=NC=C1C[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +XZTRNAYSLIMPLJ-GOSISDBHSA-N CNC(=O)CS(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 4.5 gram-negative +RDGQVEWNUUBLAH-UHFFFAOYSA-N COC1=CC(F)=C(C=C1)C1=CC(=O)N(CCC(C)(N(C)C)C(=O)NO)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +TYCZABYYNVHGEW-GOSISDBHSA-N COCCS(=O)(=O)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +LHYPABVZDPTDAD-UHFFFAOYSA-N CNC(C)(CCN1C=CC(=CC1=O)C1=C(F)C=C(OC)C=C1)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +GNNRHVKKPXZPEL-GFCCVEGCSA-N CN1CCOC2=C1C=CC(=C2)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VMTMDJHULIVFIW-GFCCVEGCSA-N CC(C)C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LFLDNKOBTRTMSQ-LEWJYISDSA-N CC1=CC(=NO1)[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(CCO)C1)C(=O)NO spark 5.0 gram-negative +NCZQTBBTKYJWRL-CNBHCMJISA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)NCC1OCCO1)C(=O)NO spark 6.0 gram-negative +FFZQBQJYXBQYCD-LJQANCHMSA-N CC(C)(NC1COC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +FVJSCPMOPVHQQU-UHFFFAOYSA-N ONC(=O)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C1CCCCN1 spark 5.0 6.0 gram-negative +DPSWEIGACACNGT-XKTARYJHSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +MESUTDPXRSAUTQ-CGNZLSCGSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(C1)N1CC[C@@H](O)C1)C(=O)NO spark 5.5 gram-negative +XLIHQPHXLZLBOT-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CN(C1)S(C)(=O)=O)C(=O)NO spark 6.0 gram-negative +MAJHZPHKVHQOND-CEXWTWQISA-N CN(C)C[C@@H]1C[C@H]1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.0 [] [] ['Alkaloids'] gram-negative +WWQSOILECAYVQY-IXDOHACOSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CN)C(=O)NO spark 5.0 gram-negative +OKZKWOOCMOSXBU-FGTMMUONSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC[C@H]1NCC[C@@H]1O)C(=O)NO spark 5.0 gram-negative +JZXNWSMWSRFFSX-HZPDHXFCSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H](O)CCO)C(=O)NO spark 6.0 gram-negative +SZCHYQRTOLFSSE-VBQJREDUSA-N C[C@H](N)C(=O)N[C@H](C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.5 gram-negative +RCPXJJYDYJFGLD-BEFAXECRSA-N C[C@@H](NC(=O)CN(C)C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 5.0 gram-negative +DGJKDSWBSMQYIR-FQNRMIAFSA-N CC(CO)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +GCMMZTPSMKLBEP-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(CO)N=C1)C(=O)NO spark 4.0 6.0 gram-negative +ZWZMNOKPYPTTFA-QLOLRVAOSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@@H](O)[C@@H]1CO)C(=O)NO spark 5.0 gram-negative +ZWZMNOKPYPTTFA-UMQBVGHOSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@H](O)[C@@H]1CO)C(=O)NO spark 5.0 gram-negative +QEJMGLKIOYHNRI-QGZVFWFLSA-N CCNC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCCO)C(=O)NO spark 6.0 gram-negative +BGHCKUHOXFDUIT-DAWZGUTISA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1CN(C1)C(=O)C1CC1CO)C(=O)NO spark 4.0 gram-negative +LEGWRQXUVIJHRJ-LCLWPZTBSA-N CC1=CC(=NO1)[C@H](N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 5.0 gram-negative +RPPABNGTKVARKD-KTBGXXAUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1C(O)CO)C(=O)NO spark 6.0 gram-negative +CWZOEYARJGIJQA-GARXDOFDSA-N NC1(COC1)C(NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +PDFMMCOSXRBYRM-TWMKSMIVSA-N N[C@H](CO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 4.5 gram-negative +GGXYDPKFFHJVMQ-BHIYHBOVSA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@H]1C[C@H](O)C1)C(=O)NO spark 6.0 gram-negative +NMVLPVVBDDYBCG-PBNHZRHQSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CSSC[C@@H]1C[C@H]1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N)C(=O)NO spark 5.5 gram-negative +CRJHIJPEHSDJDT-QLFBSQMISA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C[C@@H]1C[C@H]1CO)C(=O)NO spark 5.5 gram-negative +HJEYDDSEDBBTCM-LLVKDONJSA-N N[C@H](CC1=CC=C(OCC=C)C=C1)C(=O)NO spark 4.5 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RLENBWRZFYGLEP-KPMSDPLLSA-N CN1CC(CC1=O)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 ['Pyrrolidine alkaloids'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +XCTAIYJOMRZTIP-CEXWTWQISA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#C[C@@H]1C[C@H]1CO)C(=O)NO spark 6.0 gram-negative +YZOMUDIQOHSBOZ-GYWPLMOBSA-N [H][C@@]1(CC1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N)[C@@H](C)O spark 6.0 gram-negative +NPVWIPALZCRJLW-FXJNCMGBSA-N CN(C)C1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1C[C@@H]1CO)C(=O)NO spark 7.0 gram-negative +NLFQMGBHGPOCRH-HXUWFJFHSA-N CCN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N(C)C spark 7.0 [] [] [] gram-negative +CJZZCXRHRPCGQA-HXUWFJFHSA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(CCO)N=C1)C(=O)NO spark 6.0 gram-negative +VHPFSTXYQYHOOY-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1(O)CC=CC1)C(=O)NO spark 6.0 gram-negative +WXOLHFDSOZPVGR-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC(=O)C1)C(=O)NO spark 6.0 gram-negative +SEARMCRZEIQZQU-GFOWMXPYSA-N CCC(O)CN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +MRYMQXNTGIKRTK-LJQANCHMSA-N CC(C)(O)CN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] [] gram-negative +FSKMTVJKECLFQX-GOSISDBHSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CNN=C1)C(=O)NO spark 7.0 gram-negative +XJKWFHGQALCYOA-QGZVFWFLSA-N NC1(CCC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +AUBLHKFSBOJFNZ-OAHLLOKOSA-N CC(C)(N)[C@H](NC(=O)C1=CN=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +GVHRNPDPCUXPBS-ZXZGFYSFSA-N CC(C)(N)[C@H](NC(=O)C1=CN=C(C=C1)C#C\C=C(\NO)C1CC1)C(=O)NO spark 5.0 gram-negative +NTJLAPSUGYHOQV-LJQANCHMSA-N CC(C)(NC1CC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +DHYABQIMZNYTHQ-GOSISDBHSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 7.0 gram-negative +AHXBHORNGMPTHA-LJQANCHMSA-N CN(CCO)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +ZFCLMVOYVDCHHO-SUQGKYDKSA-N CN(C)C(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1CC1)C(=O)NO spark 7.0 gram-negative +WOPFCHUVTJIDBN-GOSISDBHSA-N CC(C)(NCCO)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +AWADPPZKLVEACP-QFIPXVFZSA-N ONC(=O)[C@H](CNCC1=CC=CC=C1)NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1 spark 4.5 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FRUNOHFEVXUBED-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)S(=O)(=O)NS(C)(=O)=O)C(=O)NO spark 4.5 gram-negative +ARYSMECREZNXEN-HXUWFJFHSA-N [H]C(C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N)=C(NO)C1=CC=C(S1)C(=O)NC1CC1 spark 5.5 gram-negative +YOECWQMLWXBUSD-JOCHJYFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)NC1CC1)C(=O)NO spark 6.0 gram-negative +QYILNDYUBAYMPF-JOCHJYFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N1CCC1)C(=O)NO spark 6.0 gram-negative +GCAGTWHPGFNCQQ-HSZRJFAPSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N1CCOCC1)C(=O)NO spark 6.0 gram-negative +LFACGDPCVILPIS-HSZRJFAPSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)S(=O)(=O)NC1=CC=CC=C1)C(=O)NO spark 5.0 5.0 gram-positive +MIONKEDUXRXAQW-JOCHJYFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(S1)S(=O)(=O)NC1=NC=CC=C1)C(=O)NO spark 6.0 gram-negative +YACKFSZPOYDVIS-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(=CC=C1)C(O)=O)C(=O)NO spark 6.0 gram-negative +ZFPZJVFQVVFZGO-OAQYLSRUSA-N CN(C)C(=O)C1=CC=CC(=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +SZEYWLIAUGCPQC-NHCUHLMSSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(NC(=O)[C@H](O)CO)C=C1)C(=O)NO spark 6.0 gram-negative +BXGGUIQQDJTSHT-OAQYLSRUSA-N CN(C)C(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +OTPPSVUQMKRFHT-QFIPXVFZSA-N CC(C)(O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +XLRKBNVPFRZGBS-MRXNPFEDSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(CCCCC2CC2)C=C1)C(=O)NO spark 4.5 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MFNBLAMNQSVGDQ-QQOXCAACSA-N CNC(=O)N1C=C(\C=C\C#CC2=CC=C(C=C2)C(=O)N[C@H](C(=O)NO)C(C)(C)N)C=N1 spark 6.0 gram-negative +DDEUWABDHBEORN-HXUWFJFHSA-N CN(C)CCN1C=C(C=N1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 [] [] ['Alkaloids'] gram-negative +JWQWZMKLGXLSJX-JTMRULEUSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C/C(F)(F)F)C(=O)NO spark 5.5 gram-negative +DBMWMWNPPWFMDG-JTMRULEUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C/C(F)(F)F)C(=O)NO spark 5.5 gram-negative +XJKWFHGQALCYOA-UHFFFAOYSA-N NC1(CCC1)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +OTULFTUEEKVZCA-LLCTXKFZSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CN1CC(F)(F)C1)C(=O)NO spark 5.0 gram-negative +JKKDGBWAKADEPH-RBFDBLARSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C(F)=C/C1CC1)C(=O)NO spark 6.0 gram-negative +FLMNZBPOTFHZBK-MQDFFIGUSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CN=CO1)C(=O)NO spark 6.0 gram-negative +UDZBDUBFCBBTBD-QQOXCAACSA-N CC(C)OC\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 6.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +KBDKTLTTZFHODH-NJELEJDNSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\CN1CCC1)C(=O)NO spark 5.0 gram-negative +ZYNWYXKQNSYIAY-QGZVFWFLSA-N CNC(=O)NC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +FQKAEBGSCSVCNJ-HJWRWDBZSA-N CCCC#C\C=C/C#CC1=CC=C(C=C1)C(=O)NC(C(=O)NO)C(C)(C)N spark 4.5 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +UIMJPEIXWGTGDC-MECSIWFOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C(\CF)NO)C(=O)NO spark 5.0 gram-negative +NRIMPHORORERAH-MRXNPFEDSA-N CCOCC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-negative +KFBFYMUHPXKGET-QGZVFWFLSA-N CC(C)(N=C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +NKNFHBQDQGTJQF-GOSISDBHSA-N CC(=O)NC(C)(C)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 6.0 gram-negative +MTGPQCCOGRIFEZ-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC=C1CCCC1)C(=O)NO spark 4.5 6.5 gram-negative +DKTXNCMIXGMIFM-HWIKDYBBSA-N CNC\C(NO)=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 5.5 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QVBPGSSZFNUORE-ROJDOSBLSA-N CCCC#C\C=C\C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +JBHLTCLISAFFQC-LJQANCHMSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC=C1CCOCC1)C(=O)NO spark 7.0 gram-negative +GENFJRPGBOLSNT-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CCC1CCC1)C(=O)NO spark 5.0 6.0 gram-negative +OBCQNOAQYUEUPO-YSSOQSIOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1(F)F)C(=O)NO spark 5.0 7.0 gram-negative +ZOPYVUAUIDILMZ-GOSISDBHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC=C1CCC1)C(=O)NO spark 5.0 7.0 gram-negative +DRCICGIBGOFNDO-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN2C=CN=C2C=C1)C(=O)NO spark 4.5 6.0 gram-negative +SAKLBSGMGDZBQJ-HSZRJFAPSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)N1CCOCC1)C(=O)NO spark 7.0 gram-negative +RMLVOLLVOYZUPO-HXUWFJFHSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC2=C(NN=C2)C=C1)C(=O)NO spark 7.0 gram-negative +OAGZQAXDLQIOGE-OAHLLOKOSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=C(N)S1)C(=O)NO spark 6.0 gram-negative +SCVJOSUJOVPJTJ-IQIBNGDESA-N CC(C)C#C\C=C\C1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +RTXDESXTKFHPKV-QGZVFWFLSA-N CC(C)CC#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 5.0 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +XMJPFHXOYOYMIE-BIENSFFJSA-N CC(C)\C=C\C#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)N spark 4.5 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +IJQSRBHNUGRDCF-QGZVFWFLSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=CS1)C(=O)NO spark 4.5 7.0 gram-negative +SPRJEFPYVCQLMJ-LJQANCHMSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(O)C=C1)C(=O)NO spark 4.5 6.5 gram-negative +BVRXOXQFDZMRQV-QGZVFWFLSA-N CC(C)(N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCC1)C(=O)NO spark 4.5 7.0 gram-negative +FWUSXXWSDFLYTI-ZHRRBRCNSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CNCC(F)F)C=C1)C(=O)NO spark 6.0 gram-negative +YBQRAGMCYVSAPE-DYVFJYSZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN(C)N=C1)C(=O)NO spark 6.0 gram-negative +YZVLUHXRNVJSBJ-GITZNGSGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=NC=C1)C(=O)NO spark 6.0 gram-negative +IUXFECRANSRQNT-INIZCTEOSA-N CC(C)(N)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 5.0 gram-negative +IUXFECRANSRQNT-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC#CC1CC1)C(=O)NO spark 4.5 6.0 gram-negative +PDAFBFSRIXTXFK-DYVFJYSZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1CCC1)C(=O)NO spark 4.5 6.0 gram-negative +QSPPRDFWZRDQCT-JOCHJYFZSA-N CCOCC1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +XLFWGWOZSDRHDJ-VGSWGCGISA-N CCOCC1=CC=C(C=C1)C#CC#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 6.5 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +CNBPUSPAYYINQU-WRIMSERFSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CN=C2)C=C1)C(=O)NO spark 6.0 gram-negative +JLESJMLKFOERAS-UKDOJXAYSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(F)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +YPIUVXDACJVKOU-KUHUBIRLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(F)=CC=C1)C(=O)NO spark 6.0 gram-negative +PQBKQUOSIGNPKY-QGZVFWFLSA-N CC(C)(O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +GFYJQADVYMTRMX-WBMJQRKESA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=NC=C1)C(=O)NO spark 5.0 gram-negative +PEOXBOYDADAYEP-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CO)C=C1)C(=O)NO spark 6.0 gram-negative +AQOCSZZUMRYRDO-QGZVFWFLSA-N CN1C=NC=C1C#CC#CC1=CC=C(C=C1)C(=O)N[C@H](C(=O)NO)C(C)(C)O spark 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +JGIGDYGNVZWGLB-WRIMSERFSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=CN=C2)C=C1)C(=O)NO spark 6.0 gram-negative +DVJMGVPDVAAEAS-AOMKIAJQSA-N C[C@H](NC(=O)CNC1CC1)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +YBRBIMFWPITDQT-DYVFJYSZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CN=CN1C)C(=O)NO spark 6.0 gram-negative +SSMIVPSGPKWPNH-BZNIZROVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(N=C1)C(F)(F)F)C(=O)NO spark 5.0 gram-negative +BFJRRFWODDGOFP-HXOBKFHXSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 6.0 gram-negative +GIHORVJAZHNRRL-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(CCC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +QXKLGDBBZFXDQE-UHFFFAOYSA-N CC(C)(N)C(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +KKKYAFXIXARMSJ-KOSHJBKYSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C(F)C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 6.0 gram-negative +AAEQYZQXATVDDZ-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC=C(OC(F)(F)F)C=C1)C(=O)NO spark 4.5 5.0 gram-negative +VKWQTIBSUFPMDZ-KUHUBIRLSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC#CC1=CC(F)=CC=C1)C(=O)NO spark 5.0 6.0 gram-negative +WDFSXNWAYPLWOJ-JMRJMOQGSA-N CC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +TYUOOOFQTFXGNA-ARXWYYIDSA-N C[C@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#C\C=C\C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +LIRDIPDQEKNDCR-IERDGZPVSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(F)(F)C2)C=C1)C(=O)NO spark 4.0 6.0 gram-negative +IZXLEEBOHLHRAN-SFHVURJKSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC(=O)CN)C=C1)C(=O)NO spark 5.0 gram-negative +KLYAUUUOVGXVPX-SFTDATJTSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC(=O)[C@@H](N)CCCNC(N)=N)C=C1)C(=O)NO spark 5.0 gram-negative +QSWOVFZVGUJFQI-AMVUTOCUSA-N NC1CCN(CC(=O)NC[C@H](NC(=O)C2=CC=C(C=C2)C#CC2=CC=C(CN3CCOCC3)C=C2)C(=O)NO)C1 spark 5.0 gram-negative +DYGJSWZGMVIOAR-UQCWRWQPSA-N ONC(=O)[C@@H](NC(=O)C1=CC=C(\C=C\C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C1CCS(=O)(=O)CC1 spark 5.0 gram-negative +QDKDJCCOUCHGFY-VWLOTQADSA-N ONC(=O)[C@H](CNC(=O)CN1CCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SFYISUPIFOZKLQ-DYVFJYSZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 6.0 gram-negative +UMHQMXBHUPINJE-YJYMSZOUSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(NC(=O)CN)C=C1)C(=O)NO spark 5.0 gram-negative +XONHHXRYKATSOX-SFHVURJKSA-N CCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 5.0 [] [] [] gram-negative +HKWUUBXPROKVBT-KDOFPFPSSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=C(C)C=CC=C1)C(=O)NO spark 5.0 gram-negative +SFQPWKPJHCWFDF-DEOSSOPVSA-N COC1=CC=CC=C1CNCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=CC=C1)C(=O)NO spark 4.0 5.0 gram-negative +VZIRTHIWXPMFIW-BZNIZROVSA-N [H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C1=CC=C(OC)C=C1)C(=O)NO spark 6.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SMASVNFBEDVVIZ-CDUCUWFYSA-N C[C@H](O)[C@H](NC(=O)C1=CC=C(OC(F)(F)F)C(Cl)=C1)C(=O)NO spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +RUZPVERFCRYLCA-QFIPXVFZSA-N CS(=O)(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +OJQWQXCJPFTADA-QFIPXVFZSA-N NCC(=O)NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +NMOBAUITADHMTH-INIZCTEOSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(N)C=C1)C(=O)NO spark 4.0 5.0 gram-negative +TYUOOOFQTFXGNA-GIWZJHHOSA-N [H]\C(C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)=C(/[H])C1=CC=C(CN2CCOCC2)C=C1 spark 5.0 gram-negative +UENLTWLHBGBZJS-DVECYGJZSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC3(CC2)OCCO3)C=C1)C(=O)NO spark 6.0 gram-negative +VJPKKHOVBIJFFV-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(C=C1)S(=O)(=O)N1CCC(F)(F)CC1)C(=O)NO spark 5.0 gram-negative +SJAYLSBNFOJFTG-SKBWGGTPSA-N CS(=O)CC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +XHHIRNSCBOUDDC-UHFFFAOYSA-N CC(CC(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO)C(F)(F)F spark 5.0 gram-negative +JQFPETKJOSJQQW-FQEVSTJZSA-N CC(C)NCC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H](CN)C(=O)NO spark 4.5 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +NHBMJCMBKFEUML-MHZLTWQESA-N ONC(=O)[C@H](CC1CCCCC1)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 5.0 [] [] [] gram-negative +SRBIEZPRBFRXLA-ZHRRBRCNSA-N C[C@@H](N)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC(F)=C(CN2CCOCC2)C=C1)C(=O)NO spark 6.0 gram-negative +DPSGSVOCMHUYQM-QHCPKHFHSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC3(CC2)OCCO3)C(F)=C1)C(=O)NO spark 5.5 gram-negative +VATFGGNXFVHNRR-QFIPXVFZSA-N CS(=O)(=O)N1CCN(CC2=CC=C(C=C2F)C#CC2=CC=C(C=C2)C(=O)N[C@@H](CN)C(=O)NO)CC1 spark 5.0 gram-negative +NNFYTYYEDGYDOH-QRWLVFNGSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +RGBUXUYMDKDTPN-DVECYGJZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 [] [] [] gram-negative +APONZSIBYFGDNE-JPYJTQIMSA-N C[C@@H](O)[C@H](N(C)C(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 4.0 gram-positive +SIEVZAGIEPDGKT-KRWDZBQOSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CO)C=C1)C(=O)NO spark 5.0 gram-negative +BBBUVILYBFGZNY-OAQYLSRUSA-N ONC(=O)[C@@H](CC(O)=O)NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XBSBPOQZKYPJKP-NRFANRHFSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCSCC2)C=C1)C(=O)NO spark 5.0 gram-negative +HTNIBEYQBXVTGP-FQEVSTJZSA-N NC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CNC2CC2)C=C1)C(=O)NO spark 5.0 gram-negative +GVKWGAXILQGAAT-ZHRRBRCNSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1O)C(=O)NO spark 5.0 gram-negative +XIXDROHHFBYZIG-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(NCC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +ZLRGYXQVVFQLPG-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(CN(C)C2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO spark 4.0 [] [] [] gram-negative +HBAYMURITPQMNT-KOSHJBKYSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CO)CC2)C=C1)C(=O)NO spark 5.0 gram-negative +AXYICUQWNZJETD-IERDGZPVSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=NC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +SWVJLKOJGJXRHE-KOSHJBKYSA-N CNC(=O)C1CCN(CC2=CC=C(C=C2)C#CC2=CC=C(C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO)CC1 spark 5.0 gram-negative +FORISHTYTZDZKY-HWOJSTDLSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC(C2)C(F)(F)F)C=C1)C(=O)NO spark 5.0 gram-negative +IOQOUCHDYLCQCQ-VRMQIKBVSA-N COC(=O)C1CCCCN1CC1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO spark 5.0 [] [] ['Alkaloids'] gram-negative +TXFWFBFMQNGQCO-ZHRRBRCNSA-N C[C@@H](O)[C@H](NC(=O)C1=C(F)C=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +FFUGIWIISOHBDL-WHHGROKESA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(C2)N(C)C)C=C1)C(=O)NO spark 4.0 gram-negative +AKLWDXYGCQKAAW-GWGYHSHPSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(O)C2)C=C1)C(=O)NO spark 4.0 gram-negative +IAZUHNRAHJYFHY-HRAATJIYSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CCO)C=C1)C(=O)NO spark 4.0 gram-negative +MRAFSCJBNMLLNR-HTAPYJJXSA-N C[C@H](O)[C@@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCCC2)C=C1)C(=O)NO spark 4.0 gram-negative +JFWWUXNGZJFNFW-OAQYLSRUSA-N OC[C@@H](NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 4.0 gram-negative +FWYLKGCEPGNTLO-QFIPXVFZSA-N CSC[C@H](NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +BGICBSLJORPEJT-DEOSSOPVSA-N ONC(=O)[C@H](CC1=CNC=N1)NS(=O)(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 4.0 [] ['Histidine alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-positive +LASFJMZZOLPLNO-JPYJTQIMSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCN(CC2)S(C)(=O)=O)C=C1)C(=O)NO spark 5.0 gram-negative +ZFBCNFQOVPTDHH-VGSWGCGISA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCNCC2)C=C1)C(=O)NO spark 5.0 gram-negative +XNRYSMMGQPHNOS-DVECYGJZSA-N C[C@@H](O)[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN(C)CCCN(C)C)C=C1)C(=O)NO spark 5.0 gram-negative +POPKPMMAAHOWPG-QFIPXVFZSA-N ONC(=O)[C@@H]1CCN1C(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZSOASVAVGBKFSQ-NRFANRHFSA-N OC[C@H](NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO spark 5.0 gram-negative +FQYBTYFKOHPWQT-JTSKRJEESA-N C[C@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO spark 4.0 6.0 gram-negative +WQVJHHACXVLGBL-BPJDFBQWSA-N CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O spark 4.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RFYBNHWJIHZWHG-UHFFFAOYSA-N OB1OCC2=CC=CC(OCCC[N+]3=CC=CC=C3)=C12 spark 5.0 gram-negative +VZSHYEBJMZULHN-UHFFFAOYSA-O NC(=[NH2+])NCCCOC1=C2B(O)OCC2=CC=C1 spark 4.0 gram-negative +JKPAKHMKMJCPFQ-UHFFFAOYSA-O [NH3+]CCCOC1=C2B(O)OCC2=CC=C1 spark 5.0 6.0 gram-negative +MXKAUQCILRKYAA-UHFFFAOYSA-N OCCCOC1=C2B(O)OCC2=CC=C1 spark 5.0 5.5 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +RCVJWHRSTBKGDD-UHFFFAOYSA-N CC(=O)NCCCOC1=C2B(O)OCC2=CC=C1 spark 4.0 5.5 [] [] ['Alkaloids'] gram-negative +FXQIIDINBDJDKL-UHFFFAOYSA-O [NH3+]CC1OB(O)C2=C(OCCCO)C=CC=C12 spark 5.0 5.0 gram-positive +SDKQTYSEOODSEG-UHFFFAOYSA-O NC(=[NH2+])NCC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 4.0 gram-negative +ZMDROZAMEUYBQN-UHFFFAOYSA-O NC(=[NH2+])NCC#CC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 4.5 gram-negative +HWKSWKSPXXMZQW-UHFFFAOYSA-O [NH3+]CC#CC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 5.5 gram-negative +VLPHFOHOEVXESJ-UHFFFAOYSA-O NC(=[NH2+])NCCCNC1=CC(=NC(=N1)C1=NNC2=CN=CC=C12)C(F)(F)F spark 4.0 4.0 gram-positive +VCROEPKZVIRLMD-UHFFFAOYSA-O [NH3+]CCCNC1=CC(=NC(=N1)C1=NNC2=CN=CC=C12)C(F)(F)F spark 4.0 gram-negative +TVCUPOCBLDFUMP-UHFFFAOYSA-O NC(=[NH2+])NCCNC1=CC(=NC(=N1)C1=NNC2=CN=CC=C12)C(F)(F)F spark 4.0 4.0 gram-positive +SOAVCXIEKAVDGG-XYOKQWHBSA-N CC1=CC=C2N=C(\C=C\C3=CC=C(Cl)C=C3)N=C(NCC[N+]3=CC=CC=C3)C2=C1 spark 5.0 5.0 gram-positive +OIZYIFPCPNREDH-WEVVVXLNSA-O CC1=CC=C2N=C(\C=C\C3=CC=C(Cl)C=C3)N=C(NCCNC(N)=[NH2+])C2=C1 spark 6.0 5.5 gram-positive +HVSGNYDJYBCMBH-WEVVVXLNSA-O CC1=CC=C2N=C(\C=C\C3=CC=C(Cl)C=C3)N=C(NCC[NH3+])C2=C1 spark 5.0 5.0 gram-positive +ZXDXIIGFTLCQNY-UXBLZVDNSA-N CC(=O)NCCNC1=NC(\C=C\C2=CC=C(Cl)C=C2)=NC2=CC=C(C)C=C12 spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +MDXGEYKJZVQCRN-UKTHLTGXSA-O CC[NH+](CC)CCNC1=NC(\C=C\C2=CC=C(Cl)C=C2)=NC2=CC=C(C)C=C12 spark 5.0 5.0 gram-positive +OETDTSFVQFMRCJ-JXMROGBWSA-O [NH3+]CCNC1=NC(\C=C\C2=CC=C(Cl)C=C2)=NC2=CC3=C(C=CC=C3)C=C12 spark 6.0 5.0 gram-positive +MSOORHLGOVMZQM-SDNWHVSQSA-O CC[NH+](CC)CCNC1=NC(\C=C\C2=CC=C(Cl)C=C2)=NC2=CC3=C(C=CC=C3)C=C12 spark 5.0 gram-positive +VWHLMVBMXZSEMV-UHFFFAOYSA-N CN1C(=O)C=C(C)C2=C1C1=C3N(C(C[N+]4=CC=CC=C4)CO1)C(=O)C=C(C)C3=C2 spark 5.0 gram-negative +SZSSUSOTBSZKCU-UHFFFAOYSA-O CN1C(=O)C=C(C)C2=C1C1=C3N(C(CNC(N)=[NH2+])CO1)C(=O)C=C(C)C3=C2 spark 5.0 6.0 gram-negative +YBHUJBPBTGDIAX-UHFFFAOYSA-O CN(CC1=C(C)C2=CC=CC=C2O1)C(=O)\C=C\C1=CN=C2NC(=O)C(CC[N+]3=CC=CC=C3)CC2=C1 spark 7.0 5.5 gram-positive +QBCWFGQTQYKWSU-BQYQJAHWSA-O CN(CC1=C(C)C2=CC=CC=C2O1)C(=O)\C=C\C1=CN=C2NC(=O)C(CCNC(N)=[NH2+])CC2=C1 spark 7.0 5.0 gram-positive +ZOPZOQTZDFMBGG-UHFFFAOYSA-N Cc1ccc(F)cc1S(=O)(=O)NC1CCN(Cc2ccc(cc2)-c2ccccc2)C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CTIUWAMAQKFYBW-UHFFFAOYSA-N CC(C)Cc1ccc(CN2CCC(C2)NS(=O)(=O)c2cc(F)ccc2C)cc1 spark 4.5 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-negative +XDDVSDIGPUBTJA-XPGWFJOJSA-N COC1=CN=C2C=CC(=O)N(C[C@H](O)[C@@H]3CC[C@H](CO3)NCC3=NC4=C(OCC(=O)N4)C=C3)C2=C1 spark 6.0 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +LGAGMLBWAJHFPC-AYBZRNKSSA-N COC1=CC=C2N=CC=C(C[C@H](N)[C@@H]3CC[C@H](CO3)NCC3=NN=C4OCCSC4=C3)C2=N1 spark 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +VFGQPHQPNNHTMY-KPFFTGBYSA-N COC1=CC=C2N=CC=C(C[C@H](N)[C@@H]3CC[C@H](CO3)NCC3=NC=C4OCCSC4=C3)C2=N1 spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IRFABEQGGONSIA-WNYOCNMUSA-N COC1=CC=C2N=CC(F)=C(C[C@H](N)[C@@H]3CC[C@H](CO3)NCC3=NC=C4OCCOC4=C3)C2=N1 spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +GJMWPARNOJWCOO-UHFFFAOYSA-N Nc1nc(c[nH]1)-c1c[nH]c2ccc(Br)cc12 spark 5.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +KJMHEHMLYXPUPQ-UHFFFAOYSA-N CCCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc12 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CVIBKCPWEZQDGD-UHFFFAOYSA-N CCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc12 spark 4.0 ['Carboline alkaloids', 'Pyridine alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FHRAHCGDKHKYLQ-UHFFFAOYSA-N CCn1cc(-c2ccnc(N)n2)c2ccc(Br)cc12 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KJHPMGXXJIGQNU-UHFFFAOYSA-N Cn1cc(-c2ccnc(N)n2)c2ccc(Br)cc12 spark 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +UOARLQDNFPVDME-UHFFFAOYSA-N CCCCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc12 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XHUJKLYZVHHOTJ-UHFFFAOYSA-N CCCn1cc(-c2ccnc(N)n2)c2ccc(Br)cc12 spark 4.0 4.0 ['Carboline alkaloids', 'Imidazole alkaloids'] ['Tryptophan alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +PKQJCYXKRNGUKQ-UHFFFAOYSA-N Nc1nccc(n1)-c1c[nH]c2ccc(Br)cc12 spark 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +ZWWHHNFGZDWVHP-UHFFFAOYSA-N Brc1ccc2cc(ccc2c1)C(=O)Nc1ccc(cc1)C1=NCCN1 spark 5.0 [] [] [] gram-negative +AVWBLDXFDHVFQP-AWNIVKPZSA-N CC(C)(C)c1ccc(\C=C\C(=O)Nc2ccc(cc2)C2=NCCN2)cc1 spark 5.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +CXKARUGMFISLBH-LFYBBSHMSA-N CC(C)c1ccc(\C=C\C(=O)Nc2ccc(cc2)C2=NCCN2)cc1 spark 5.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +PRTISUHGTFJBIA-XCVCLJGOSA-N Clc1ccc(\C=C\C(=O)Nc2ccc(cc2)C2=NCCN2)cc1 spark 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +REIPNLKUBDSMGP-JXMROGBWSA-N Brc1ccccc1\C=C\C(=O)Nc1ccc(cc1)C1=NCCN1 spark 4.0 [] [] ['Alkaloids'] gram-negative +XXDLJQNMGHYILE-JXMROGBWSA-N Clc1ccccc1\C=C\C(=O)Nc1ccc(cc1)C1=NCCN1 spark 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +WMLVWVQIGKFDDJ-UHFFFAOYSA-N O=C(Nc1ccc(NC(=O)c2ccc(cc2)C2=NCCN2)cc1)c1ccc(cc1)C1=NCCN1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NFKLSSOWOWDOIH-MXVIHJGJSA-N O=C(Nc1ccc(cc1)C1=NCCN1)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccc(cc1)C1=NCCN1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZEWYTWWZLIKOPC-UHFFFAOYSA-N O=C(Nc1cccc(c1)C1=NCCN1)c1ccc(cc1)C(=O)Nc1cccc(c1)C1=NCCN1 spark 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SFGCDFOTFGLHOY-VWMLTHBMSA-N CC(O)C(NCC(=O)NC(=O)C(CCCNC(=O)CCCCCCCCC(=O)NC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c1ccccc1)NC(=O)C(CCCN(O)C=O)NC(=O)C(CO)NC(=O)C1CCN=C2N1c1cc(O)c(O)cc1C=C2NC(=O)CCC(N)=O)C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O spark 7.0 ['Cyclic peptides', 'Linear peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TXQRVTKRNXERFS-KDPDOHKOSA-N CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCN(CC2)C(=O)CNC(=O)OCC2=C(N3[C@H](SC2)[C@H](NC(=O)C(NC(=O)CN(CCCCNC(=O)c2cccc(O)c2O)C(=O)c2cccc(O)c2O)c2ccccc2)C3=O)C(O)=O)c(F)c1 spark 5.5 [] [] ['Amino acids and Peptides'] gram-negative +UNJFXXOIFRFNJR-FLNMGPFOSA-N CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(NC(=O)CN(CCCCNC(=O)c1cccc(O)c1O)C(=O)c1cccc(O)c1O)c1ccccc1)C2=O)C(O)=O spark 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FUBBGQLTSCSAON-QQGYXAEISA-N CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c1ccccc1)C2=O)C(O)=O spark 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +PQWOCTJVBABSKQ-UHFFFAOYSA-N CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(Cc2cn(nn2)-c2ccc(cc2)[N+]([O-])=O)CC1 spark 5.5 7.0 gram-negative +YUSRJSCFHDAJPS-UHFFFAOYSA-N CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(Cc2cn(nn2)-c2ccc(C)cc2)CC1 spark 5.5 7.0 [] [] ['Alkaloids'] gram-negative +KQDZWLPHLYWLGK-UHFFFAOYSA-N CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(Cc2cn(nn2)-c2ccccc2)CC1 spark 5.5 7.0 [] [] ['Alkaloids'] gram-negative +XDMMREKWSGKOAQ-UHFFFAOYSA-N CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(Cc2cn(nn2)-c2ccc(cc2)[N+]([O-])=O)CC1 spark 6.0 7.0 gram-negative +PLWOCJUMOKXDLC-UHFFFAOYSA-N CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(Cc2cn(nn2)-c2ccc(C)cc2)CC1 spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +DIIRVFNCHFAKAZ-UHFFFAOYSA-N CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(Cc2cn(nn2)-c2ccccc2)CC1 spark 5.5 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +ANLMMQKUCVSOES-UHFFFAOYSA-N OC(=O)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(nn4)-c4ccc(cc4)[N+]([O-])=O)CC3)c(F)cc2c1=O spark 5.5 7.0 gram-negative +HCRSYEWKPYVUIS-UHFFFAOYSA-N Cc1ccc(cc1)-n1cc(CN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)nn1 spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BUCHNDYNZUDVSP-UHFFFAOYSA-N OC(=O)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(nn4)-c4ccccc4)CC3)c(F)cc2c1=O spark 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BXZQAZOANYMIOV-QFIPXVFZSA-N CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(Cc2cn(CC(=O)N[C@@H](Cc3ccccc3)C(O)=O)nn2)CC1 spark 3.0 3.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +JKICPNVLUSMDKY-DEOSSOPVSA-N CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(Cc2cn(CC(=O)N[C@@H](Cc3ccccc3)C(O)=O)nn2)CC1 spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +HNSASRHUGSRNDH-VWLOTQADSA-N OC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(CN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)nn1 spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +WCEGXGXGOJRXSD-LBPRGKRZSA-N CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(Cc2cn(nn2)[C@@H](C)C(O)=O)CC1 spark 3.0 3.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +FXYQCBVFDZASJT-QFIPXVFZSA-N CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(Cc2cn(nn2)[C@@H](CC(C)C)C(O)=O)CC1 spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +GYEKMOMZNHFMQE-NRFANRHFSA-N CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(Cc2cn(nn2)[C@@H](C(C)C)C(O)=O)CC1 spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +XIQVISUEOUSKRT-QHCPKHFHSA-N CC(C)C[C@@H](C(O)=O)n1cc(CN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)nn1 spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +UYCBLWPNTAGSTL-SANMLTNESA-N OC(=O)[C@H](Cc1ccccc1)n1cc(CN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)nn1 spark 3.0 3.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MEKXAEKATJCIEI-QFIPXVFZSA-N CC(C)[C@@H](C(O)=O)n1cc(CN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)nn1 spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +OCOYICKFBOKXKR-ZDUSSCGKSA-N C[C@@H](C(O)=O)n1cc(CN2CCN(CC2)c2cc3n(cc(C(O)=O)c(=O)c3cc2F)C2CC2)nn1 spark 3.0 3.0 [] [] ['Alkaloids'] gram-positive +BSWMQBWDHDGMBM-UHFFFAOYSA-N CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC#C)CC1 spark 4.0 4.0 gram-positive +OOKGXHURMGRILH-UHFFFAOYSA-N CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CC#C)CC1 spark 3.0 3.0 gram-positive +BQHJOYWJGZSPEM-UHFFFAOYSA-N COc1ccc(cc1)-c1c[nH]nc1-c1cc(Cl)c(O)cc1O spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +CTSYIEVNASGSBC-UHFFFAOYSA-N Oc1cc(O)c(cc1Cl)-c1n[nH]cc1-c1ccccc1 spark 4.0 5.0 [] [] [] gram-negative +ILPQRCXIAXLJCC-UHFFFAOYSA-N CCc1cc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)cc1O spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +VEFKDJMCOKAFNX-UHFFFAOYSA-N Cc1n[nH]c(c1-c1ccccc1)-c1cc(Cl)c(O)cc1O spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +RTIAXUYLACAMGU-UHFFFAOYSA-N Cc1[nH]nc(c1-c1ccc2OCCOc2c1)-c1cc(Cl)c(O)cc1O spark 4.5 ['Rotenoids'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NOPCVCOFHGDYAB-UHFFFAOYSA-N COc1ccc(cc1)-c1c(C)n[nH]c1-c1cc(Cl)c(O)cc1O spark 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +OWPMENVYXDJDOW-UHFFFAOYSA-N CCc1cc(-c2[nH]nc(C)c2-c2ccc3OCCOc3c2)c(O)cc1O spark 4.0 ['Pterocarpan'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DSXHKROFPDSTSG-WCNATHMISA-N COc1c(N2C[C@@H]3CCCN(CCCCCCCCCCCCOC[C@H]4O[C@H](O[C@H]5[C@H](N)C[C@H](N)[C@@H](O[C@H]6O[C@H](CN)[C@@H](O)C[C@H]6N)[C@@H]5O)[C@H](O)[C@@H](N)[C@@H]4O)[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CZYMIDQXDOUIOW-CTXYKDCGSA-N COc1c(N2C[C@@H]3CCCN(CCCCCCCCCCCCO[C@@H]4[C@@H](N)[C@H](O)[C@@H](CO)O[C@@H]4O[C@H]4[C@H](N)C[C@H](N)[C@@H](O[C@H]5O[C@H](CN)[C@@H](O)C[C@H]5N)[C@@H]4O)[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +CVKIXPSPAVCKLS-AGDDGARFSA-N COc1c(N2C[C@@H]3CCCN(CCCCCCCCCCCCO[C@H]4[C@H](O[C@H]5O[C@H](CN)[C@@H](O)C[C@H]5N)[C@@H](N)C[C@@H](N)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](N)[C@H]4O)[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GXJGMUNXNLOBTH-ODAJSGAPSA-N COc1ccc2ncc(=O)n(CC[C@]3(N)CC[C@@H](CC3)NCc3ccc4OCC(=O)Nc4n3)c2c1 spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +ZIHZRRYJVFYYED-UHFFFAOYSA-N COc1ccc2ncc(=O)n(CC(N)C3(F)CCC(CC3)NCc3ccc4OCC(=O)Nc4n3)c2c1 spark 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AAKMJUPOUGDBIB-OSPTYYIOSA-N CNC(Cn1c2cc(OC)c(F)cc2ncc1=O)[C@H]1CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1 spark 4.0 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +MLJAZWVARQBZJC-ZVZYQTTQSA-N N[C@@H](Cn1c2cc(F)cnc2ccc1=O)[C@H]1CC[C@@H](CC1)NCc1ccc2OCC(=O)Nc2n1 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +HXCSDXBLCTUKEB-BXWFABGCSA-N COc1cnc2ccc(=O)n(C[C@H](N)[C@H]3CC[C@@H](CC3)NCc3ccc4OCC(=O)Nc4n3)c2c1 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +CFIGXKPRHYPCGF-DZKIICNBSA-N COc1cc2n(C[C@H](N)[C@H]3CC[C@@H](CC3)NCc3ncc4OCC(=O)Nc4n3)c(=O)cnc2cc1F spark 5.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +PIVJTBXDGKAQQI-BPUTZDHNSA-N N[C@@H](Cn1c2cc(F)ccc2ncc1=O)[C@H]1CC[C@@H](CC1)NCc1ncc2OCC(=O)Nc2n1 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UQBOMAVTFFNGLT-ZVZYQTTQSA-N N[C@@H](Cn1c2cc(F)ccc2ncc1=O)[C@H]1CC[C@@H](CC1)NCc1ccc2OCC(=O)Nc2n1 spark 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MPDWAWJEOQCIIM-BXWFABGCSA-N COc1ccc2ncc(=O)n(C[C@H](N)[C@H]3CC[C@@H](CC3)NCc3ccc4OCC(=O)Nc4n3)c2c1 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +CVQXOFORJWCSME-ZOBUZTSGSA-N COc1ccc2ncc(=O)n(C[C@H](N)[C@H]3CC[C@@H](CC3)NCc3ncc4OCC(=O)Nc4n3)c2c1 spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +LQMRSUUERNSPLQ-MDKPJZGXSA-N Cc1cc(=O)n(C[C@H](N)[C@H]2CC[C@@H](CC2)NCc2ccc3OCC(=O)Nc3n2)c2cc(F)ccc12 spark 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UJYTUCKWFVKHKN-IEZWGBDMSA-N Cc1cc(=O)n(C[C@H](N)[C@H]2CC[C@@H](CC2)NCc2ncc3OCC(=O)Nc3n2)c2cc(F)ccc12 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DWCLSLRIKDARSP-IEZWGBDMSA-N COc1ccc2ccc(=O)n(C[C@H](N)[C@H]3CC[C@@H](CC3)NCc3ncc4OCC(=O)Nc4n3)c2c1 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +SAPFDGRJOIDHHS-JQWIXIFHSA-L CC[C@H](O)Cn1c(nn(c1=O)S(=O)(=O)[N-]C(=O)N1C[C@H](NC(=O)C(=N/OC(C)(C)C([O-])=O)\c2csc(N)n2)C1=O)-c1cc(=O)c(O)c[nH]1 spark 7.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +IHDIPKUESGTSEA-FOUPRROGSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 6.0 5.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SDXHFGQTTLDWPF-VTKIVCRMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CAVYABGXTHHMLJ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(O)C34CCC(CNc5ccc6OCC(=O)Nc6n5)(CC3)CO4)c2n1 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +WMQGITOATNZOCW-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(O)C34CCC(CNc5cc6CCCOc6cn5)(CC3)CO4)c2n1 spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +PYZGJTJUQOPAJD-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)C(=O)Nc3cc4OCCOc4cn3)c2n1 spark 8.0 6.0 [] [] ['Alkaloids'] gram-positive +WQTVXSKRXLPWNR-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)C(=O)Nc3ccc4OCC(=O)Nc4n3)c2n1 spark 8.0 8.0 [] [] ['Alkaloids'] gram-positive +VMBRFVZYNMJNGM-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)C(=O)Nc3cc4CCCOc4cn3)c2n1 spark 8.0 6.0 [] [] ['Alkaloids'] gram-positive +SNLSOTSBFKCRLB-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CNc5cc6CCCOc6cn5)(CC3)CO4)c2n1 spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +RQPTVMDIOVIUJE-IVINKASTSA-N COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NCc3cc4CCCOc4cn3)c2n1 spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LWTMLUCOEAAVCY-RAYWSRASSA-N COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NC(=O)c3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DRYRAMRDTABABT-CCGQDMKZSA-N COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NC(=O)c3cc4CCCOc4cn3)c2n1 spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +ZFOXDFVQNBUHOS-PMWKKSSLSA-N COc1ccc2ncc(F)c(C[C@H](O)C34CCC(CC3)(CO4)NC(=O)c3cc4OCCOc4cn3)c2n1 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +PRYRENJFUFOBKZ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=CC(=O)N4COc5cccc3c45)c2n1 spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IPZJIJQAQOCXSB-GGPIXSBLSA-N O[C@@H]1CCN(C1)c1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +QWMOFXPEOXVBGQ-GQCTYLIASA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NC\C=C\c3ccccn3)c2n1 spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +CVQJNDKTYCMEKJ-NSCUHMNNSA-N CNC(=O)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NC\C=C\c3cc(F)ccc3F)c2n1 spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HQAQDKALACBCAU-UHFFFAOYSA-N CNC(=O)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc4OCCOc4cn3)c2n1 spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +KEYFYLOJJBRLQT-UHFFFAOYSA-N OCCNc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VELGCXBRGSZRJU-UHFFFAOYSA-N OC1CN(C1)c1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 spark 6.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KDZVPBWMDJWGRX-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CNc5cc6OCCOc6cn5)(CC3)CO4)c2n1 spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IPZJIJQAQOCXSB-QFKGMHPPSA-N O[C@H]1CCN(C1)c1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +TVYHAKIHZRSOGS-UHFFFAOYSA-N OC1CCN(CC1)c1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +IAMAZFIIXDZFEZ-UHFFFAOYSA-N Fc1cnc2ccc(nc2c1CCC12CCC(CC1)(CO2)NCc1ccc2OCC(=O)Nc2n1)N1CCOC1=O spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +TWEBSIPKTYBEFG-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCCOc3cc(F)ccc3F)c2n1 spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IYOXETKIHBRUHA-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc4c(F)ccc(F)c4nc3OC)c2n1 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IGGHXWYDVMDYND-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=Cc4c(F)ccc(F)c4NC3=O)c2n1 spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VPJSDQDSRLVFSF-UHFFFAOYSA-N O=C1COc2ccc(CNC34CCC(CCc5ccnc6C=CC(=O)N(CCOc7ccc8nccc(CCC9%10CCC(CC9)(CO%10)NCc9ccc%10OCC(=O)Nc%10n9)c8n7)c56)(CC3)OC4)nc2N1 spark 6.0 gram-negative +GHEUSQFNMVKILT-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=Cc4c(F)ccc(F)c4N(C)C3=O)c2n1 spark 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HVMXENRJNAWIDL-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CNc5ccc6OCCOc6c5)(CC3)CO4)c2[nH+]1 spark 6.0 4.0 gram-positive +RXVBGRPDXDPPDO-UHFFFAOYSA-N CCOC(=O)CCCOc1ccc2ncc(C#N)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 5.0 gram-positive +IOEUAWPEAONUSE-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]CC3=Cc4nccnc4N(C)C3=O)c2n1 spark 6.0 6.0 gram-positive +GQPYYWHEXLPGQN-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3cnc4OCC(=O)Nc4c3)c2n1 spark 5.0 gram-negative +UNKZSMSMKBLWLQ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCS(=O)(=O)Nc4n3)c2n1 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +DFTZBCABZMFRQY-UHFFFAOYSA-P [NH3+]CC(O)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 5.0 5.0 gram-positive +JLRJCUORJXSDCV-UHFFFAOYSA-O OC1CC(O)CC(C1)Oc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 6.0 4.0 gram-positive +RAABKQRUDXNJMT-UHFFFAOYSA-O OCCOc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 5.0 gram-positive +UWZVOHFDAMJHPP-UHFFFAOYSA-O COc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCCOc4c3)c2n1 spark 7.0 6.0 gram-positive +QHHFICUEHGWTMR-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)NC(=O)c3ccc(C)c(F)c3)c2n1 spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +XCSMKROOVVFXNT-UHFFFAOYSA-O COc1nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c(F)cnc2cc1F spark 7.0 5.5 gram-positive +GBOBHDKFANTRAN-UHFFFAOYSA-O CC(C)(O)CCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 6.0 6.0 gram-positive +KJCXCYBRPAEGLQ-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3cc4NC(=O)COc4nn3)c2n1 spark 6.0 5.0 gram-positive +LCZFXSOZGMZTSJ-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4N=CC(=O)Nc4n3)c2n1 spark 7.0 5.0 gram-positive +MCDGWGVOZAAMRG-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3cc4NC(=O)C=Nc4cn3)c2n1 spark 6.0 5.0 gram-positive +CPALNVBUAXEUEA-UHFFFAOYSA-O CC(O)CCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 6.0 gram-positive +UKNGUEGGDIUOHM-UHFFFAOYSA-O COc1ccc2ncc3OC(Cc3c2n1)C12CCC(CC1)(CO2)[NH2+]Cc1ccc2OCC(=O)Nc2n1 spark 5.0 6.0 gram-negative +HTBSLUFFQWRCDK-UHFFFAOYSA-O COc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)[NH2+]Cc3cc4NC(=O)C=Nc4cn3)c2n1 spark 5.0 5.0 gram-positive +HSOCJRSLFOOALK-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]CC3=Cc4cccnc4N(C)C3=O)c2n1 spark 6.0 6.0 gram-positive +GOSJYGIGXHPKNH-UHFFFAOYSA-O OCCCOc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 6.0 gram-positive +UOTDABQSENKCSO-UHFFFAOYSA-O Fc1cnc2ccc(OCC=C)nc2c1CCC12CCC(CC1)(CO2)[NH2+]Cc1ccc2OCC(=O)Nc2n1 spark 7.0 6.0 gram-positive +FNMQWAJVVVNDOF-UHFFFAOYSA-O Fc1cnc2ccc(OCC(F)(F)F)nc2c1CCC12CCC(CC1)(CO2)[NH2+]Cc1ccc2OCC(=O)Nc2n1 spark 7.0 5.0 gram-positive +FLQUYKJMJBBQNI-UHFFFAOYSA-O CC(O)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 6.0 gram-positive +JEWGLIFODCCAEK-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3cc4ccccc4n3C)c2n1 spark 6.0 gram-positive +IPUHOUFEZOHWEI-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3cc4ccccc4[nH]3)c2n1 spark 6.0 5.0 gram-positive +ITDGSGSKYMTULC-UHFFFAOYSA-O OCC(O)COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 6.0 5.0 gram-positive +WGNVGYBFRRNCRP-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3cc4SCOc4cn3)c2n1 spark 7.0 6.0 gram-positive +YBNJBOFVFABRQR-UHFFFAOYSA-O Fc1cnc2ccc(OC3CCC3)nc2c1CCC12CCC(CC1)(CO2)[NH2+]Cc1ccc2OCC(=O)Nc2n1 spark 7.0 5.0 gram-positive +DBSWTWPDQCRYPY-UHFFFAOYSA-O OCCOCCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 6.0 5.0 gram-positive +UCFIRUNAQQQREZ-UHFFFAOYSA-O CCOc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 6.0 gram-positive +GRICKAAZQBDHJM-UHFFFAOYSA-O CC(C)Oc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 5.0 gram-positive +MURXRTWXVGTFOZ-UHFFFAOYSA-N OCCCOc1ccc2ncc(C#N)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 5.0 gram-positive +KPCUSHHKTYZSMW-UHFFFAOYSA-N OCCOc1ccc2ncc(C#N)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 5.5 gram-positive +VXWNCQDVTWJQBA-UHFFFAOYSA-O COc1ccc2nc(OC)cc(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 5.0 6.0 gram-negative +TVDCOCAXRLASBO-UHFFFAOYSA-O COc1ccc2ncc(F)c(CC(NC(C)=O)C34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 5.0 6.0 gram-negative +WTRPASPANYIXJV-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=Cc4c(Cl)cccc4N(C)C3=O)c2n1 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FPHDVYQUXJCYAY-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=Cc4ccc(F)cc4N(C)C3=O)c2n1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KYPDFWBPLJUUPC-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ncc4OCCOc4n3)c2n1 spark 7.0 5.0 gram-positive +JDVRZTZVDBSJJI-UHFFFAOYSA-N COC1=C(CNC23CCC(CCc4c(F)cnc5ccc(OC)nc45)(CC2)OC3)C(=O)N(C)c2ccccc12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ADGZRQTXLMWFPQ-UHFFFAOYSA-N COc1ccc2N(C)C(=O)C(CNC34CCC(CCc5c(F)cnc6ccc(OC)nc56)(CC3)OC4)=Cc2c1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PINNVXUJPWDKLA-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=Cc4cc(F)ccc4N(C)C3=O)c2n1 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BPUILVKVXJTGCJ-UHFFFAOYSA-O COc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)[NH2+]Cc3cc4NC(=O)COc4cn3)c2n1 spark 6.5 5.0 gram-positive +XCSQPPIHMWKMPM-UHFFFAOYSA-O COc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCCOc4n3)c2n1 spark 7.0 5.0 gram-positive +VHWAGNMCWMLLHA-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OC\C(Nc4n3)=N\O)c2n1 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DADUURUFTJIGJF-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3cc4OCCOc4nn3)c2n1 spark 7.0 7.0 gram-positive +UTLHZBPHIKAJMV-UHFFFAOYSA-O COc1cc(OC)c2nccc(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 6.0 5.0 gram-positive +UZOUKBMVHPWIPY-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCCOc4n3)c2n1 spark 7.0 5.0 gram-positive +XQAPTWJXPVZJJQ-UHFFFAOYSA-O COc1ccc2ncc(C#N)c(CCC34CCC(CC3)(CO4)[NH2+]CC3=Cc4ccccc4N(C)C3=O)c2n1 spark 6.0 6.0 gram-positive +ABEOYXUXIXFGCT-UHFFFAOYSA-O COc1ccc2ncc(C#N)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3cc4OCCOc4cn3)c2n1 spark 7.0 5.0 gram-positive +WTXSFVQQRCHXQM-UHFFFAOYSA-N CO\N=C1/COc2ccc(CNC34CCC(CCc5c(F)cnc6ccc(OC)nc56)(CC3)OC4)nc2N1 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BOKDUTWPXLEKGK-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ncc4OCC(=O)Nc4n3)c2n1 spark 8.0 5.0 gram-positive +XIKSGTWGUXYRSH-UHFFFAOYSA-O COc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)[NH2+]Cc3nc4NC(=O)COc4cc3OC)c2n1 spark 6.0 gram-negative +QPSASROYWRAKFK-UHFFFAOYSA-O COC(Cc1c(F)cnc2ccc(OC)nc12)C12CCC(CC1)(CO2)[NH2+]Cc1ccc2OCC(=O)Nc2n1 spark 7.0 5.0 gram-positive +CRZAOYCLXXPJRM-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)NCC3=Cc4ccccc4N(C)C3=O)c2n1 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OLOZPSRCROBHRI-UHFFFAOYSA-N COc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)NCc3cc4OCCOc4cn3)c2n1 spark 7.0 5.5 [] [] ['Alkaloids'] gram-positive +VYEHOTODKZPIPR-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=Nc4ccccc4NC3=O)c2n1 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YUGWXMFOVWSSAF-UHFFFAOYSA-O COc1cc2nccc(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2nc1C(O)=O spark 5.0 gram-negative +SJBZAZZMIZEOHC-UHFFFAOYSA-O COc1ccc2ncc(F)c(CC(O)C34CCC(CC3)(CO4)[NH2+]Cc3ccc4SCC(=O)Nc4n3)c2n1 spark 7.0 5.0 gram-positive +BFVYILGFEODFHY-UHFFFAOYSA-O COc1cc2nccc(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2nc1C#N spark 5.0 5.0 gram-positive +HMKRKNIGUHIIBQ-UHFFFAOYSA-O Cc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 6.0 gram-positive +KSSQDSAOMVWFBZ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc4NC(=O)COc4cn3)c2n1 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HWACKAUYDRUCJR-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=Nc4ccccc4N(C)C3=O)c2n1 spark 5.0 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XFWBLGYLKSUBSQ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc(OC(F)F)c(OC)c3)c2n1 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GVOWQOJKEWSTNL-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=CN(C)C(=O)N(C)C3=O)c2n1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PLPSAQPSXQWQBJ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3nn(C)cc3Cl)c2n1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YZZOIGSZAWWULB-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cnn(CC(F)F)c3)c2n1 spark 7.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZLTFBZWGUPIBDT-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4N(C)C(=O)N(C)c4c3)c2n1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FENIYIJUIPCVDR-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OC(F)(F)Oc4c3)c2n1 spark 7.0 [] [] ['Alkaloids'] gram-positive +HERIRVOGXSNZMT-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cnc4N(C)CCOc4c3)c2n1 spark 7.0 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NGNXHJDLPHMLFY-UHFFFAOYSA-O Cc1nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2cc1C#N spark 5.0 gram-negative +JJAVZBMRFRBWDW-UHFFFAOYSA-O COc1nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2cc1C#N spark 5.0 5.0 gram-positive +DRSVXWHVRMRVHN-UHFFFAOYSA-O Cc1cc(nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc12)C#N spark 6.0 5.0 gram-positive +VDRAVYVWNMRWRJ-UHFFFAOYSA-O CN(C)c1nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2cc1F spark 6.0 6.0 gram-positive +DUYSYYLKFVSLPK-UHFFFAOYSA-O FC(F)(F)c1cnc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2c1 spark 4.0 gram-negative +WGDSYECIVVZAFS-UHFFFAOYSA-O CCOC(=O)Cc1ccc2nccc(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 4.0 5.0 gram-negative +VHUJFZUVWWPLDS-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4SCC(=O)Nc4n3)c2n1 spark 8.0 6.0 gram-positive +SWXLXFBENSSXSV-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NS(=O)(=O)c3ccc4OCC(=O)Nc4[nH+]3)c2n1 spark 7.0 7.0 gram-positive +BDZIINJGNHDBJN-UHFFFAOYSA-O COc1nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c(F)cnc2cc1Cl spark 7.0 6.5 gram-positive +PBBOZWAACFELNZ-UHFFFAOYSA-O Fc1cnc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2c1 spark 5.0 6.0 gram-negative +NACWNTSDETVYGS-UHFFFAOYSA-O COc1nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2cc1F spark 7.0 6.0 gram-positive +OZMIGRXTWZPPDK-UHFFFAOYSA-O CCOc1cc(C)c2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 5.0 gram-positive +RDBDMDKGHUCBKR-UHFFFAOYSA-O Cc1cc(nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c(F)cnc12)S(C)(=O)=O spark 7.0 5.0 gram-positive +KLQSQCOFPGFUBN-UHFFFAOYSA-O FC(F)(F)c1ccc2nccc(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 6.0 5.0 gram-positive +PTFLGBBOPKLEKM-UHFFFAOYSA-O Cc1cc(nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc12)S(C)(=O)=O spark 6.0 5.0 gram-positive +PKMRPCGPUIPGMM-UHFFFAOYSA-O FC(F)(F)COc1nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2cc1C#N spark 6.0 gram-negative +ZBAGPAIAXPURHB-UHFFFAOYSA-O COc1cc(C)c2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 8.0 5.5 gram-positive +JAOVOYYIRYNRPD-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3nc(cs3)C(O)=O)c2n1 spark 4.0 gram-positive +BADNXZCIEGBQJR-UHFFFAOYSA-O COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)[NH2+]Cc3cc4OCOc4cc3F)c2n1 spark 7.0 5.5 gram-positive +HCOQUJFIXGZGGS-UHFFFAOYSA-N CCOC(=O)c1csc(CNC23CCC(CCc4c(F)cnc5ccc(OC)nc45)(CC2)OC3)n1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BMSCZCBEBYCRCA-UHFFFAOYSA-O COc1nc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2cc1Cl spark 6.0 4.0 gram-positive +JFWFOFVSNIMPLO-UHFFFAOYSA-O Fc1cnc2cc(Cl)cnc2c1CCC12CCC(CC1)(CO2)[NH2+]Cc1ccc2OCC(=O)Nc2n1 spark 5.0 7.0 gram-negative +GRSZSNHZRCZJJC-UHFFFAOYSA-O COc1cc(C)c2nccc(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)c2n1 spark 7.0 5.0 gram-positive +KYYFTAYPKMYUQW-UHFFFAOYSA-O Clc1cnc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2c1 spark 6.0 gram-negative +FSDVIKPFFCMUOP-UHFFFAOYSA-O COc1cnc2c(CCC34CCC(CC3)(CO4)[NH2+]Cc3ccc4OCC(=O)Nc4n3)ccnc2c1 spark 4.0 6.0 gram-negative +GPKWYSZGPBZQJA-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc(F)c(O)c(OC)c3)c2n1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DRPFGLXNUVCXBX-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cnc(nc3)N(C)C)c2n1 spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +WYTPLZAGNMXVGU-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc(nc3)N3CCCCC3)c2n1 spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +SCARGGVFNWNSDI-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4C=CC(=O)Nc4n3)c2n1 spark 6.0 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KNYGSBDGVWWXAY-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc(nc3)N3CCCC3)c2n1 spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +VLSZIJVSZMUHNQ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cnc4[nH]ccc4c3)c2n1 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VYOFPFPGIWANRQ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4cc[nH]c4n3)c2n1 spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JBJDEDAUTCYOMZ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=Cc4ccccc4N(C)C3=O)c2n1 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AFGVQLWCTZIIDO-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cnc(nc3)N3CCCC3)c2n1 spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +UVFAVMDJFUAAMY-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc4cccnc4s3)c2n1 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OHVLJAUBCYJTHR-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cn(cn3)-c3ncccn3)c2n1 spark 7.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +TZCBAXYQPIBREI-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3csc(n3)-c3ccccn3)c2n1 spark 5.0 [] [] ['Alkaloids'] gram-positive +XFFHZHDAJLEEMQ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cnn(c3)-c3ccccn3)c2n1 spark 7.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +OXEGUFWKRGMFMV-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc(on3)-c3cccs3)c2n1 spark 8.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PPQSEVSDUVZWSD-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc4OCOc4c(Cl)c3)c2n1 spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +NNPFMHDHLYTLKR-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NS(=O)(=O)c3ccc(C)c(F)c3)c2n1 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CEXUNJWMZPPHQI-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3CCCCC3)c2n1 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BMPYUKPQAZFIGL-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCCOc4c3)c2n1 spark 8.0 6.0 [] [] ['Alkaloids'] gram-positive +YHDVXOQKTNFWHA-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NC(=O)c3ccc(C)c(F)c3)c2n1 spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PCEGWWGCKBXNEZ-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc(Cl)c4OCCOc4c3)c2n1 spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +QESSWNQSCBMSCX-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4N(C)CCOc4c3)c2n1 spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JRAIFCDKRDRNJM-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cnc(nc3)N3CCOCC3)c2n1 spark 6.0 [] [] ['Alkaloids'] gram-positive +WGJFYZOXANOKBW-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc(nc3)N3CCOCC3)c2n1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VKYRHOGJYMZJPC-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc(O)c(OC)cn3)c2n1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BBQRRBMEJCBKJU-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc(cn3)N3CCCC3)c2n1 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VZZJLFLFVLYDCS-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCC3=CC=CNC3=O)c2n1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DXZLYGBXWVWNHP-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc(OC)c(OC)cn3)c2n1 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FUZXAPLNLCYVFD-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cc4OCCOc4cn3)c2n1 spark 8.0 5.0 [] [] ['Alkaloids'] gram-positive +AATFAIISSPMJAN-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3cccc(n3)C#N)c2n1 spark 5.0 gram-positive +IAXGINDHSWYFJO-UHFFFAOYSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc(C)c(F)c3)c2n1 spark 8.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AXGRTIBSUOMYKM-NSCUHMNNSA-N COc1ccc2ncc(F)c(CCC34CCC(CC3)(CO4)NC\C=C\c3cc(F)ccc3F)c2n1 spark 8.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +URMARZQEYZBDTJ-HKBQPEDESA-N CCCCCCCCCCCCCC(=O)NCC1=CC=C(C=C1)C(=O)N[C@@H](C1CC2=C(C1)C=CC=C2)C(O)=O spark 3.0 [] [] ['Alkaloids'] gram-negative +TVFBFQLXKAUZBR-CZAUXUJXSA-N CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCc4noc(n4)C4CCC(=O)N4)C(=O)[C@]3(C)c2c(O)c(C)c1O spark 4.0 4.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +OPUNXFQROKSAOZ-JVELKTRGSA-N CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCCc4nnc(o4)-c4ccccc4O)C(=O)[C@]3(C)c2c(O)c(C)c1O spark 4.0 4.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +PLQFGDZCEYLKPB-QAKGTIEWSA-N COCCc1noc(CCN\C(C)=C2/C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)n1 spark 6.0 5.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +VJRRBJFGQZYRSC-XGOYUMGASA-N COc1ccc2nc(NC(=O)CN\C(C)=C3/C(=O)C=C4Oc5c(c(O)c(C)c(O)c5C(C)=O)[C@@]4(C)C3=O)sc2c1 spark 4.0 4.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +IEUQVYQEWZSJNI-SQSZOCELSA-N CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCCS(N)(=O)=O)C(=O)[C@]3(C)c2c(O)c(C)c1O spark 5.0 5.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +TUIOGMCZDFUPAG-NCSHYYEOSA-N CC(=O)NCCN\C(C)=C1/C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O spark 5.0 4.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +KJTHZOSRLPXFJK-LJVDRSMKSA-N CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCCn4c5ccccc5nc(O)c4=O)C(=O)[C@]3(C)c2c(O)c(C)c1O spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VGUAKSIQOXPFLO-LNYGYFNRSA-N CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCc4nc(N)n[nH]4)C(=O)[C@]3(C)c2c(O)c(C)c1O spark 4.0 4.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +OLLYFGPMSYKNJG-MVLVPLOLSA-N CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCCc4nc(C)no4)C(=O)[C@]3(C)c2c(O)c(C)c1O spark 4.0 4.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +RLXGHRPRQUCCTH-VOCPSOEZSA-N CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCC(=O)Nc4nccs4)C(=O)[C@]3(C)c2c(O)c(C)c1O spark 4.0 4.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GTMGUNDXZWZLLX-CTSWPSOHSA-N CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCCc4ccc(O)c(O)c4)C(=O)[C@]3(C)c2c(O)c(C)c1O spark 5.0 5.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +GHTXWAZSOUJYTO-IUSIXYIWSA-N CCCCCCCCCCCCCCCCNC(=O)CN\C(C)=C1/C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O spark 4.0 4.0 [] [] ['Polyketides'] gram-positive +RXNBWQWKZWVXBX-WWUDABQKSA-N CC(=O)c1c2OC3=CC(=O)\C(=C(\C)NCC(=O)NC(CO)C(O)=O)C(=O)[C@]3(C)c2c(O)c(C)c1O spark 5.0 4.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +FMKAVCDWVHHMCG-MOHJPFBDSA-N CC(NC(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O)C(=O)NC(C(C)N(C)C(=O)C(N)CC1=CC(O)=CC=C1)C(=O)N\C=C1\CC(O)C(O1)N1C=CC(=O)NC1=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OTMWXPGRXVZIKR-ZZJCCHDNSA-N C[C@H](NC(=O)NC(CC1=CC=CC=C1)C=O)C(=O)N(\C=C1/CC(O)C(O1)N1C=CC(=O)NC1=O)C(=O)C(N)C(C)N(C)C(=O)[C@@H](N)CC1=CC=CC(O)=C1 spark 4.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VTJNIWKTHCYORL-IBEUHRRTSA-N C[C@H](N)C(=O)N[C@@H](CC1=CC=CC(O)=C1)C(=O)N(C)C(C)C(N)C(=O)N(\C=C1/CC(O)C(O1)N1C=CC(=O)NC1=O)C(=O)[C@H](C)NC(=O)NC(CC1=CC(O)=CC=C1)C=O spark 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +YHAWNRSKTWFRLC-RQIVPURJSA-N C[C@H](N)C(=O)N[C@@H](CC1=CC=CC(O)=C1)C(=O)N(C)C(C)C(N)C(=O)N(\C=C1/CC(O)C(O1)N1C=CC(=O)NC1=O)C(=O)[C@H](C)NC(=O)NC(CC1=CC=CC=C1)C=O spark 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +URIHFUGAOZNBOT-KNBKEHIHSA-N C[C@H](N)C(=O)N[C@@H](CC1=CC=CC(O)=C1)C(=O)N(C)C(C)C(N)C(=O)N(\C=C1/CC(O)C(O1)N1C=CC(=O)NC1=O)C(=O)[C@H](C)NC(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O spark 5.0 4.5 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +PEJLNXHANOHNSU-UHFFFAOYSA-N [Cl-].NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1.C[N+]1=C2C=C(N)C=CC2=CC2=C1C=C(N)C=C2 spark 5.0 gram-negative +UARILQSOMYIQCM-UHFFFAOYSA-N CCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 spark 7.0 gram-negative +NHMAAQKCBWMNSL-UHFFFAOYSA-N NCCc1c[nH]c2ccc(OCCCCCCCc3ccccc3)cc12 spark 5.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XTHHUHSBKZCLIN-UHFFFAOYSA-N CC(C)CCCC(C)CCOc1ccc2[nH]cc(CCN)c2c1 spark 5.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OYIUBWCCKWWJSI-UHFFFAOYSA-N CCCCCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WHVJKYSRTOJZNK-UHFFFAOYSA-N CCCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 spark 5.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZXRKATVLURSDN-UHFFFAOYSA-N CCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 spark 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WZYQAUSPXHOGSM-UHFFFAOYSA-N CCCCCCOc1ccc2[nH]cc(CCN)c2c1 spark 4.0 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XXVQFNBYTCFFOV-UHFFFAOYSA-N CC(C)(C)CC(=O)N1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1 spark 6.0 4.5 6.0 [] [] ['Alkaloids'] gram-positive +JHOMCQALRKZDFZ-UHFFFAOYSA-N CC1=CC(=O)C(=C(C)C1=O)C(C)(C)CC(O)=O spark 5.0 5.0 [] ['Meroterpenoids'] ['Terpenoids'] gram-positive +GGZNABINTACXIH-UHFFFAOYSA-N CC1=CC(=O)C(=C(C)C1=O)C(C)(C)CC(=O)N1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1 spark 7.0 6.0 7.0 [] [] ['Alkaloids'] gram-positive +UTXUMLHMDDSISB-UHFFFAOYSA-N CC1=C(N)C(=O)C(=C(C)C1=O)C(C)(C)CC(=O)N1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1 spark 5.0 6.0 6.0 [] [] ['Alkaloids'] gram-negative +HQSLMDSMOMTZGA-UHFFFAOYSA-N CC1=C(Br)C(=O)C(=C(C)C1=O)C(C)(C)CC(=O)N1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1 spark 6.5 6.0 6.0 [] [] ['Alkaloids'] gram-positive +SATVOXLKEYIHSV-HZHRSRAPSA-N Cc1nc2ccccc2n1CCC(=O)N\N=C\c1cccc2ccccc12 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CWUTYEFSGXXOPV-XDHOZWIPSA-N Cc1nc2ccccc2n1CCC(=O)N\N=C\c1ccccc1O spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WYPVAHGUPSZHSG-UHFFFAOYSA-N Cc1nc2ccccc2n1CCC(=O)NNCc1c(O)ccc2ccccc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KHLLYLKTBPAJJN-JVWAILMASA-N CC(=O)Oc1ccc2ccccc2c1\C=N\N(C(C)=O)C(=O)CCn1c(C)nc2ccccc12 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JWVORFQUHSDAEE-FSJBWODESA-N Cc1nc2ccncc2n1CCC(=O)N\N=C\c1c(O)ccc2ccccc12 spark 5.0 [] [] ['Alkaloids'] gram-negative +IQUWBCBVVXDBFJ-YDZHTSKRSA-N Cc1nc2ccccc2n1CCC(=O)N\N=C\c1c(O)ccc2cc(O)ccc12 spark 5.5 [] [] ['Alkaloids'] gram-negative +SOPYTFSYTUAGFR-OEAKJJBVSA-N Cc1nc2ccccc2n1CCC(=O)N\N=C\c1c(O)ccc2ccccc12 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZVZXHOAILXWYIN-BRJLIKDPSA-N Cc1nc2cc(Cl)c(Cl)cc2n1CCC(=O)N\N=C\c1c(O)ccc2ccccc12 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZDTWUGSBWPWGDK-ZMOGYAJESA-N Oc1ccc2ccccc2c1\C=N\NC(=O)CCn1c(CN=[N+]=[N-])nc2ccccc12 spark 5.5 gram-negative +ADLMTNJWHZZUDU-MFKUBSTISA-N CN(C)Cc1nc2ccccc2n1CCC(=O)N\N=C\c1c(O)ccc2ccccc12 spark 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XHNDPRXTDHMKTD-UDWIEESQSA-N Cc1nccn1CCC(=O)N\N=C\c1c(O)ccc2ccccc12 spark 5.5 [] [] ['Alkaloids'] gram-negative +SQPJQVNNXUXWLU-YDZHTSKRSA-N Oc1ccc2ccccc2c1\C=N\NC(=O)CCn1cnc2ccccc12 spark 5.5 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BNMNJFSCDCRHTA-FSJBWODESA-N Cc1nc2cnccc2n1CCC(=O)N\N=C\c1c(O)ccc2ccccc12 spark 5.5 [] [] ['Alkaloids'] gram-negative +UOGREVPDOVBDRF-ZMOGYAJESA-N Cc1nc2cc(Cl)ccc2n1CCC(=O)N\N=C\c1c(O)ccc2ccccc12 spark 6.0 [] [] ['Alkaloids'] gram-negative +YDCYRYOBXKNMCF-LGJNPRDNSA-N Oc1ccc2ccccc2c1\C=N\NC(=O)CCn1c(nc2ccccc12)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +IWLWWTMHDPIUND-BUVRLJJBSA-N Cc1nc2ccccc2n1CCCC(=O)N\N=C\c1c(O)ccc2ccccc12 spark 5.5 [] [] ['Alkaloids'] gram-negative +ZKPYRVRPXAJFMP-WSDLNYQXSA-N Cc1nc2ccccc2n1CC(=O)N\N=C\c1c(O)ccc2ccccc12 spark 5.5 [] [] ['Alkaloids'] gram-negative +DPEXRCOBPACFOO-UHFFFAOYSA-N Oc1ccc2[nH]c3cc(c4C(=O)NC(=O)c4c3c2c1)-c1ccccc1Cl spark 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CAJABNJZFXQFQH-UHFFFAOYSA-N Cn1c2cc(c(O)cc2c2c3C(=O)NC(=O)c3c(cc12)-c1ccccc1Cl)S(=O)(=O)CCCN1CCCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WIXXUCKYLZMMCZ-UHFFFAOYSA-N OCCn1c2cc(OCCCN3CCCC3)c(O)cc2c2c3C(=O)NC(=O)c3c(cc12)-c1ccccc1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +SJIUAJVZBGNRFY-UHFFFAOYSA-N Cn1c2cc(OCCCN3CCCC3)c(O)cc2c2c3C(=O)NC(=O)c3c(cc12)-c1ccccc1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +ZWRDUCSPTGMSHB-UHFFFAOYSA-N CN(C)CCCOc1cc2n(C)c3cc(c4C(=O)NC(=O)c4c3c2cc1O)-c1ccccc1Cl spark 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LKGYNKMSNWPZOA-UHFFFAOYSA-N CSc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2C(=O)NC(=O)c12 spark 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CLAKPKYHIPFMHD-UHFFFAOYSA-N Oc1ccc2[nH]c3cc(c4C(=O)NC(=O)c4c3c2c1)-c1ccccc1Br spark 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YSCJJRUJHLWETL-UHFFFAOYSA-N Oc1ccc2[nH]c3cc(c4C(=O)NC(=O)c4c3c2c1)-c1c(Cl)cccc1Cl spark 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IWWWBRIIGAXLCJ-BGABXYSRSA-N CCNc1cc2oc-3c\c(=N/CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C spark 5.5 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-negative +WLOHNSSYAXHWNR-DWIOZXRMSA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O spark 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +LGLFFNDHMLKUMI-UHFFFAOYSA-N CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C spark 5.5 gram-negative +KZNPAFWNLHJZNR-RJRFIUFISA-N NC\C=C/C1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NPPMAXJNJJHZDO-UHFFFAOYSA-N CNCC#CC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +TYIBAUWTLYGKSE-UHFFFAOYSA-N CC(=O)NCC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BWVOXNFUGASGDO-UHFFFAOYSA-N CN(C)CC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PZBPCGWGWFQIJH-UHFFFAOYSA-N CNCC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KMJPIIJNKZYPCF-UHFFFAOYSA-N NCC#CC#CC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 5.5 [] [] ['Amino acids and Peptides'] gram-negative +IVEYAVGBBOCMPP-UHFFFAOYSA-N NCC(=C)C1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 5.0 ['Carboline alkaloids', 'Pyridine alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +IZUCJPNIFVKWMH-UHFFFAOYSA-N NCC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QOYHFOMYJJAKSG-UHFFFAOYSA-N NCCCC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KSGAKSZNSVKXBT-UHFFFAOYSA-N CC(=O)NCC#CC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 5.5 [] [] ['Amino acids and Peptides'] gram-negative +LLMWRZBQYXHJFJ-UHFFFAOYSA-N CN(C)CC#CC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +FQRUKFUSCDBPDU-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC#CC1=CN=C(N=C1)N1C=NC(CN2CCCC(C2)C2=NC(=CC(O)=N2)C2=CC=CS2)=C1 spark 5.5 [] [] [] gram-negative +KZNPAFWNLHJZNR-YDZHWAMISA-N [H][C@@]1(CCCN(CC2=CN(C=N2)C2=NC=C(\C=C\CN)C=N2)C1)C1=NC(=CC(O)=N1)C1=CC=CS1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WJJIZPDFHWDQII-SFHVURJKSA-N [H][C@@]1(CCCN(CC2=CN(C=N2)C2=NC=C(C=N2)N2CCC(N)CC2)C1)C1=NC(=CC(O)=N1)C1=CC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +HWKSWKSPXXMZQW-GOSISDBHSA-N [H][C@]1(CCCN(CC2=CN(C=N2)C2=NC=C(C=N2)C#CCN)C1)C1=NC(=CC(O)=N1)C1=CC=CS1 spark 4.0 gram-negative +HWKSWKSPXXMZQW-SFHVURJKSA-N [H][C@@]1(CCCN(CC2=CN(C=N2)C2=NC=C(C=N2)C#CCN)C1)C1=NC(=CC(O)=N1)C1=CC=CS1 spark 5.0 gram-negative +UVDVCDUBJWYRJW-HNNXBMFYSA-N [H][C@@]1(CCCN(CC2=CN(C=N2)C2=NC=CC=N2)C1)C1=NC(=CC(O)=N1)C1=CC=CS1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DDKGKOOLFLYZDL-UHFFFAOYSA-N Oc1ccc2c(c1)occ(-c1ccc(O)c(O)c1)c2=O spark 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MACMAADVRVVHBD-VMPITWQZSA-N Oc1ccc(C(=O)\C=C\c2ccccc2O)c(O)c1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LSHVYAFMTMFKBA-CTNGQTDRSA-N Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1 spark 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WMBWREPUVVBILR-NQIIRXRSSA-N Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1cc(O)c(O)c(O)c1 spark 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YFAGHNZHGGCZAX-UHFFFAOYSA-N CC1=C(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O)C(=NO1)C1=C(Cl)C=CC=C1Cl spark 5.5 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KDLRVYVGXIQJDK-UHFFFAOYSA-N CCCC1CC(N(C)C1)C(=O)NC(C(C)Cl)C1OC(SC)C(O)C(O)C1O spark 4.5 [] [] [] gram-negative +JQXXHWHPUNPDRT-UHFFFAOYSA-N COC1C=COC2(C)OC3=C(C2=O)C2=C(O)C(C=NN4CCN(C)CC4)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(O)=C2C(O)=C3C spark 5.5 ['Ansa macrolides'] ['Macrolides'] ['Polyketides'] gram-negative +YXQXDXAHCSEVSD-UHFFFAOYSA-N OC(=O)C=CC(O)=O.CCN(CC)CCSCC(=O)OC1CC(C)(C=C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3 spark 5.5 ['Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +AYMYWHCQALZEGT-ORCRQEGFSA-N Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YNZGQXKLXRBUAO-UHFFFAOYSA-N CC1=C(O)C(C)(CCc2ccccc2)SC1=O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +IKLXHSRHCXFGON-UHFFFAOYSA-N CC1=C(O)C(C)(CCCc2ccccc2)SC1=O spark 4.0 [] [] [] acid-fast +DECFZFGYRJPNKA-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2c(C)cc(C)cc2C)SC1=O spark 4.0 [] [] [] acid-fast +FFKYTIGDTKRCPH-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2cccc(C)c2)SC1=O spark 4.0 [] [] [] acid-fast +JSQHUYZSBNGHMJ-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2ccccc2C)SC1=O spark 4.0 [] [] [] acid-fast +CGBJAVSHCRNUBS-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2cccc(c2)C(F)(F)F)SC1=O spark 4.0 [] [] [] acid-fast +IWJSXENTJPIALC-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2ccc3ccccc3c2)SC1=O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DUIZIHUDYQARQY-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2ccc(cc2)C(C)(C)C)SC1=O spark 4.0 [] [] ['Terpenoids'] acid-fast +JXAQPSOSANSSKN-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2c(Cl)cccc2Cl)SC1=O spark 4.0 [] [] [] acid-fast +GUDJJBDXCKAYMW-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2ccc(Cl)cc2)SC1=O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +WYPAHQAZRZTKPB-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2ccccc2Cl)SC1=O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AVXGVBYWHWJRGV-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2cccc(Cl)c2)SC1=O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +NGZPDZHUEHJPBQ-UHFFFAOYSA-N CC1=C(O)C(C)(CCCCCCC=C)SC1=O spark 4.0 4.0 [] [] ['Polyketides'] gram-negative +UBWZCIIOPDQJRF-UHFFFAOYSA-N CC1=C(O)C(C)(CC2CCC2)SC1=O spark 4.0 [] [] [] acid-fast +QJVVGKLFUOHZDC-UHFFFAOYSA-N CCCCCCCCCCC(C)C1(C)SC(O)=C(C)C1=O spark 5.0 4.0 [] [] [] gram-negative +CVCOQIQHGMKCAQ-UHFFFAOYSA-N CCCCCCCCC(C)C1(C)SC(O)=C(C)C1=O spark 5.0 4.0 [] [] [] gram-negative +KTIDVKONMNLGRG-UHFFFAOYSA-N CCCCCC(C)C1(C)SC(O)=C(C)C1=O spark 4.0 4.0 [] [] [] gram-negative +VLJYGBUQBGLSQC-UHFFFAOYSA-N CCCCC(CC)CC1(C)SC(O)=C(C)C1=O spark 4.0 [] [] [] acid-fast +JUGOIXZLLAPLOQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O spark 4.0 [] [] ['Polyketides'] acid-fast +PDMSMXBVRXSPDS-UHFFFAOYSA-N CCCCCCCCCCCC1(C)SC(O)=C(C)C1=O spark 5.0 4.0 [] [] ['Polyketides'] gram-negative +CPQXTNJMODKPEP-UHFFFAOYSA-N CCCCCCCCCC1(C)SC(O)=C(C)C1=O spark 5.0 4.0 [] [] [] gram-negative +VCPCARKVCMIGCF-UHFFFAOYSA-N CCCCCCCC1(C)SC(O)=C(C)C1=O spark 4.0 4.0 [] [] [] gram-negative +BMJYOERTQWADOU-SJFBBLFCSA-N C\C=C\C(\C)=C\[C@@]1(C)SC(O)=C(C)C1=O spark 4.0 4.0 [] [] ['Polyketides'] gram-negative +TXGVAQMIEXZDPM-AATRIKPKSA-N CC1=C(O)C(C)(SC1=O)\C=C\C=C spark 4.0 4.0 [] [] [] gram-negative +HGCGJTZCWZFGBT-VOTSOKGWSA-N C\C(C=C)=C/C1(C)SC(O)=C(C)C1=O spark 6.0 5.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +FZRALGZMFGCHFE-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2ccc(Cl)c(Cl)c2)SC1=O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +AKPMYHFJKUFWJG-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2ccc(cc2)C(F)(F)F)SC1=O spark 4.0 [] [] ['Terpenoids'] acid-fast +FYFZMSCNRSAWOX-UHFFFAOYSA-N CC1=C(O)C(C)(Cc2ccc(Cl)cc2Cl)SC1=O spark 4.0 4.0 [] [] ['Terpenoids'] gram-negative +VTJVDTDMBBEGHT-IUBLYSDUSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1(C)SC(O)=C(C)C1=O spark 4.0 [] ['Meroterpenoids'] ['Terpenoids'] gram-negative +VHYQZNQCEOCRPW-UHFFFAOYSA-N CC1=C(O)C(C)(CCCCC=C)SC1=O spark 4.0 [] [] ['Polyketides'] acid-fast +UEFRJISCESZDKA-UHFFFAOYSA-N CC1=C(O)C(C)(SC1=O)C1CCCCC1 spark 4.0 [] [] [] acid-fast +CPLSPMXXSLTIHS-RGENBBCFSA-N CC[C@H](C)CC1(C)SC(O)=C(C)C1=O spark 4.0 [] [] [] acid-fast +OMQNPOBILVHKED-UHFFFAOYSA-N CCC(CC)CC1(C)SC(O)=C(C)C1=O spark 4.0 [] [] [] acid-fast +XEINVMNTUHXAHP-UHFFFAOYSA-N CC(C)CC1(C)SC(O)=C(C)C1=O spark 4.0 [] [] [] acid-fast +IVFQLODLQLXPMQ-UHFFFAOYSA-N CCCCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O spark 4.0 3.0 [] [] ['Polyketides'] gram-negative +FSSQCANEVVTLQF-UHFFFAOYSA-N CCCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O spark 4.0 [] [] ['Polyketides'] acid-fast +XZTRYRGUEPIUIM-UHFFFAOYSA-N CCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O spark 5.0 4.0 [] [] ['Polyketides'] gram-negative +GSZUYVOHQSBCMH-UHFFFAOYSA-N CCCCCCCCCCC1(C)SC(O)=C(C)C1=O spark 5.0 4.0 [] [] [] gram-negative +USFWUYMDOFJDDI-UHFFFAOYSA-N CCCCCCCCC1(C)SC(O)=C(C)C1=O spark 4.0 [] [] [] gram-negative +LTLIOCSGRMCPCA-UHFFFAOYSA-N CCCCCCC1(C)SC(O)=C(C)C1=O spark 4.0 [] [] [] acid-fast +RWXHVXPDUSVHSB-UHFFFAOYSA-N CCCCCC1(C)SC(O)=C(C)C1=O spark 4.0 [] [] [] acid-fast +POYCJFHPKUOFCV-UHFFFAOYSA-N O=C(CSC1=CN=NN1)NC1=CC=CC=C1 spark 5.5 [] [] ['Alkaloids'] gram-negative +RLIVMOOVDCPDKU-VOTSOKGWSA-N O=C(NCCC#C)\C=C\c1ccco1 spark 4.0 gram-negative +PZNOQNBHUNWTMN-UHFFFAOYSA-N CC(C)C(N)c1nc2CCCCc2[nH]1 spark 4.0 [] [] ['Alkaloids'] gram-negative +JRICJMZRQHSQKB-UHFFFAOYSA-N CN1C(=O)C(=O)c2cccc(Cl)c12 spark 4.0 [] [] ['Alkaloids'] gram-negative +SVKBUWNBRWYFEW-VOTSOKGWSA-N CC(C)NC(=O)\C=C\c1ccc(C)o1 spark 5.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +XKQAFSGPGGEGPU-UHFFFAOYSA-N Fc1ccccc1N1C(=O)C=CC1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +BWDQBBCUWLSASG-MDZDMXLPSA-N OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 spark 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +DCLJFCKCPYGNBT-UHFFFAOYSA-N CC1C(C)=NN(C1=O)c1nc(C)cc(C)n1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ZKZXNDJNWUTGDK-NSCUHMNNSA-N Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZWAOHEXOSAUJHY-IRKUJEHTSA-N C[C@H]1OC(C(O)[C@@H]1O)N1C=C(F)C(=O)NC1=O spark 5.5 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +WYVOXCNPVIHZIC-UHFFFAOYSA-N FC(F)(F)c1ccc(CSC2=NN=CC(=O)N2)cc1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +IKZXZMQRPNFTAX-UHFFFAOYSA-N Fc1ccc(CSC2=NN=CC(=O)N2)cc1 spark 4.0 [] [] ['Alkaloids'] gram-negative +PFRFYXPXZCRIKN-UHFFFAOYSA-N Cc1ccccc1NC(=O)CSC1=NN=CC(=O)N1 spark 4.0 [] [] ['Alkaloids'] gram-negative +KGUAOFTXRXRPIF-UHFFFAOYSA-N O=C(Nc1ccc(cc1)C#N)c1nc[nH]n1 spark 5.0 gram-negative +MYAFXPWGZXQJAN-UHFFFAOYSA-N COc1cccc(NC(=O)c2nc[nH]n2)c1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JTMRNNLDGAGYQJ-UHFFFAOYSA-N Cc1ccc(C)c(c1)N1C(=O)C=CC1=O spark 5.0 [] [] [] gram-negative +JKBUDDSGMWGQDN-UHFFFAOYSA-N OC(=O)CCc1ccc(o1)-c1ccccc1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HJOFIGBBWZXGKM-HNNXBMFYSA-N COc1cccc(F)c1C[C@H]1COCCN1C(=O)C1=CC(=NN1)c1cc(C)ccn1 spark 4.5 [] [] ['Alkaloids'] gram-negative +FOKPYFXSDDPQQV-MRXNPFEDSA-N Cc1ccnc(c1)C1=NNC(=C1)C(=O)N1CCOC[C@H]1Cc1ccccc1Cl spark 6.0 [] [] ['Alkaloids'] gram-negative +CUTMWJSZKRZSRK-MRXNPFEDSA-N Cc1ccnc(c1)C1=NNC(=C1)C(=O)N1CCOC[C@H]1Cc1ccccn1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GMRJGXUYTWUBAX-UHFFFAOYSA-N N#Cc1ccccc1CSc1nc[nH]n1 spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +XPWSONRJGGBKMM-UHFFFAOYSA-N NCc1csc2ncnn12 spark 5.0 [] [] ['Alkaloids'] gram-negative +OJMIKGOOWBVMEV-UHFFFAOYSA-N N.N.Cl.Cl.[Pt] spark 5.0 [] [] ['Alkaloids'] gram-negative +AWJGUZSYVIVZGP-YUMQZZPRSA-N CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZZUZYEMRHCMVTB-UHFFFAOYSA-N NS(=O)(=O)C#Cc1ccccc1 spark 6.0 [] [] [] gram-negative +ZRRGOUHITGRLBA-UHFFFAOYSA-N [O-][N+](=O)c1ccc2C=CS(=O)(=O)c2c1 spark 6.0 gram-negative +OYVAGSVQBOHSSS-VGWQMFASSA-O CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)C1=NC(=NC(N)=C1C)C(CC(N)=O)NCC(N)C(N)=O)C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C spark 5.0 gram-negative +RPQZTTQVRYEKCR-WCTZXXKLSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O spark 6.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +PEUPUKDBCPLDIH-UHFFFAOYSA-N [N]1C=NC=N1 spark 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +XLWPKOGEVXUZGV-UHFFFAOYSA-N FC1=C(NCCSC2=CN=NN2)C=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +VJBDIQRNSVRUDP-UHFFFAOYSA-N O=C(CSC1=NN=CN1)NC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +RYJQHBNECNJYSE-UHFFFAOYSA-N O=C(CSC1=CN=NN1)NC1=CC=CC=N1 spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ILFHTAJAFPRJMW-UHFFFAOYSA-N O=C(CSC1=CN=NN1)NC1=NC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OIVUXCKVQMDKIQ-UHFFFAOYSA-N FC1=CC=CC(NCCSC2=CN=NN2)=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +QEIUKMRKRYCDSQ-UHFFFAOYSA-N O=C(CSc1c[nH]nn1)Nc1ccccc1C#N spark 5.0 [] [] ['Alkaloids'] gram-negative +DSGPAWXGRLZYQD-UHFFFAOYSA-N Fc1ccc(NC(=O)CSc2c[nH]nn2)cc1 spark 5.0 [] [] ['Alkaloids'] gram-negative +GQYUVFUOGUOVIP-UHFFFAOYSA-N Fc1ccccc1NC(=O)CSc1c[nH]nn1 spark 5.0 [] [] ['Alkaloids'] gram-negative +NDCREQVTVXYWDZ-QCAMNUJHSA-N CCC(C)CCCCC(=O)N(C)[C@@H](CCN)C(=O)N[C@@H](CN[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O)[C@@H](C)O spark 5.5 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NRAUADCLPJTGSF-ZPGVOIKOSA-N NCCC[C@H](N)CC(=O)N[C@@H]1[C@@H](O)[C@H](OC(N)=O)[C@@H](CO)O[C@H]1\N=C1/N[C@H]2[C@H](N1)C(=O)NC[C@H]2O spark 6.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-negative +GRRNUXAQVGOGFE-CYWPNRNBSA-N CN[C@@H]1C[C@H](N)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]1O spark 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +PRYDAKMUWSCXRC-UHFFFAOYSA-N [O-][N+](=O)C1=CN(CC2=CC=C(Cl)C(Cl)=C2)N=C1 spark 5.0 gram-negative +AABOXLKGXNPRIR-UHFFFAOYSA-N [O-][N+](=O)C1=CN(CC2=CC=CC3=C2C=CC=C3)N=C1 spark 5.0 gram-negative +MWEXZTFCZYULFR-UHFFFAOYSA-N NC1=NC(=CS1)C1=CC=C(C=C1)C1CCCCC1 spark 6.0 [] [] ['Alkaloids'] gram-negative +BOBXQZTYVFGNSB-UHFFFAOYSA-N CC(C)OC1=CC=C(CNC2=CC=C(C=C2)C(O)=O)C=C1Cl spark 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +ZNBNLMVCJLGUKS-UHFFFAOYSA-N CC1=C(C=CC=C1)C(=O)NC1=CC=CC(Cl)=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NYMXRCCHQVWRJT-UHFFFAOYSA-N ClC1=CC=C(CNC(=O)C2=CC=CC=C2Cl)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RZWKOYDPVXNFOU-UHFFFAOYSA-N CC1=C(C#N)C(C2=CC=C(O2)[N+]([O-])=O)C(C#N)=C(C)N1 spark 5.0 gram-negative +UUUAGBWTXOQAJF-UHFFFAOYSA-N CN(C)C1=CC=C(C=C1)N1C=NC2=C1C=CC(=C2)[N+]([O-])=O spark 5.0 gram-negative +GXAOGWQBVDMAMQ-UHFFFAOYSA-N ClC1=CC2=C(C=C1)C(=O)N1CCCCCC1=N2 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PKOPZFGZFOAVGH-GZTJUZNOSA-N CN1\C(SC2=C1C=CC=C2)=C/C(=O)COC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WFWDZRCQSLRTEJ-UHFFFAOYSA-N BrC1=CC2=C(NC(=O)C=C2NC(=O)C2=CC=NC=C2)C(Br)=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SCUYEGLTFPEIJU-UHFFFAOYSA-N BrC1=CC=C(NC(=O)N(C2CCCCC2)C2=NCCCCC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-positive +PSDMIBBFEJYUBP-UHFFFAOYSA-N CN1C2=C(N(CC=C)C(SCC=C)=N2)C(=O)N(C)C1=O spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NJHTUIIKCVVUNV-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(O1)N1C=NN=C1C1=NC2=C(N1)C=CC=C2 spark 6.5 gram-negative +LDGZDIBERAQKBU-UHFFFAOYSA-N BrC1=CC=C(C=C1)C(=O)N1C(=S)NC2=C1CCC2 spark 5.0 [] [] ['Alkaloids'] gram-negative +BJPFIFASDCPXBN-NTCAYCPXSA-N ClC1=C(Cl)C=C(C=C1)C(=O)C\N=C1\SN=NN1CC=C spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +BGTGIAZMEVOVOU-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(O1)C1=NNC(=C1)C1=CN=CC=C1 spark 5.0 5.0 gram-positive +HVDFEBGVPKLCCY-UHFFFAOYSA-N O=CC1=CN(N=C1C1=CC=CS1)C1=CC=CC=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QXOIHCZQECADEQ-UHFFFAOYSA-N O=CC1=CC=C(S1)C12CC3CC(CC(C3)C1)C2 spark 5.0 [] [] [] gram-negative +LSEIQGJPIHTJEM-GXDHUFHOSA-N NC1=C(N)C2=C(C=CC=C2)\C1=C/C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BNRXGDLUOZJHSA-UHFFFAOYSA-N CC1=CC=CC(=N1)C1=NN=C(S1)C1=CC=CC(C)=N1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +UQDBUNOBHAOPPJ-UHFFFAOYSA-N S1C(=NN=C1C1=CC=NC=C1)C1=CC=NC=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +MAEZAZYCNWBREL-UHFFFAOYSA-N ClC1=CC(Cl)=C(CN2N=NN(C3CCCCC3)C2=N)C=C1 spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +RTOFMAFJOPMWGM-UHFFFAOYSA-N N=C1N(CCC2CCCCC2)N=NN1CC1=CC=CC=C1 spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +VPFQZGPAMQATFL-UHFFFAOYSA-N ClC1=CC=C(CN2N=NN(CCC3CCCCC3)C2=N)C=C1Cl spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OUKJIRDZAXNJPD-UHFFFAOYSA-N CC1=CNC(C(=S)C2=C(C)C(C)=CN2)=C1C spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WHXBUQIDBNMZAX-UHFFFAOYSA-N CS(=O)(=O)C1=NC2=C(O1)C=CC1=CC=CC=C21 spark 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +HLLUMOOPZUATEZ-UHFFFAOYSA-N O=C(N1CCCC2=C1C=CC=C2)C1=CC=CC2=C1C=CC=C2 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QILWODKAEDVPHA-UHFFFAOYSA-N COC1=CC=C(NC(=O)C2=CC=CC3=C2C=CC=C3)C(OC)=C1 spark 5.0 [] [] [] gram-negative +XLLVWRMFBGKVRM-UHFFFAOYSA-N ClC1=CC=C(OCC(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +NTLLMIRIELGOBW-UHFFFAOYSA-N OC1=C(C(=O)NC2=NC=CS2)C(=O)N2CCCC3=C2C1=CC=C3 spark 6.0 [] [] ['Alkaloids'] gram-negative +WUTYUCDMUOSTFL-UHFFFAOYSA-N OC1=C(C(=O)NC2=CC=CN=C2)C(=O)N2CCCC3=C2C1=CC=C3 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZFWHAMXMNVEUBX-UHFFFAOYSA-N OC1=C(C(=O)NC2=NC=CN=C2)C(=O)N2CCC3=C2C1=CC=C3 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +UESAABMYLNBUAL-UHFFFAOYSA-N CC1=CSC(NC(=O)C2=C(O)C3=CC=CC4=C3N(CC4)C2=O)=N1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XCDQJYYYHUYYLN-UHFFFAOYSA-N CC1=CN=C(NC(=O)C2=C(O)C3=CC=CC4=C3N(CC4)C2=O)S1 spark 6.0 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RFRLXPMDOYOICE-UHFFFAOYSA-N NNC(=O)C1=C(O)C2=CC=CC3=C2N(CC3)C1=O spark 5.0 [] [] ['Alkaloids'] gram-positive +XNADVQOUEDFBQY-UHFFFAOYSA-N CCCCC1=NC2=C(C=CC=C2)C(=O)N1NC(=O)C1=C(O)C2=CC=CC3=C2N(CC3)C1=O spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UJUVMOJTLUWCDJ-UHFFFAOYSA-N ClC1=CC=C(C=C1)C(=O)CCNC1=CC(Cl)=C(Cl)C=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SNDASVKNYPFYJZ-UHFFFAOYSA-N ClC1=CC=C(SCCC(=O)C2=CC=CO2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ANIBLMKVEXUSEC-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=CC=C1)C(=O)CCSC1=CC=C(Cl)C=C1 spark 5.0 gram-negative +AEQDJSLRWYMAQI-UHFFFAOYSA-N COC1=CC2=C(C=C1OC)C1CC3=C(CN1CC2)C(OC)=C(OC)C=C3 spark 5.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +PYMBDGBESBGNPX-UHFFFAOYSA-N CN1C(=O)NC2=NN=C(N=C2C1=O)C1=CC=CS1 spark 5.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +FLZPDVHRJDIJOZ-UHFFFAOYSA-N CNC1=NC2=C(N1CCCC1=CC=CC=C1)C(=O)N(C)C(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +WHNUYUHLQKDZGQ-UHFFFAOYSA-N CC(=O)CSC1=C(C#N)C(SCC(C)=O)=NS1 spark 5.0 gram-negative +YSWHOMJJWHENSF-UHFFFAOYSA-N NC1=C(SC2=C1C=C1CCCCC1=N2)C(=O)N1CCCCC1 spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +FMDWNHJURWLVBP-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)CCNC1=C(OC)C=C(OC)C=C1 spark 5.0 [] [] [] gram-negative +PRDSXONJCBPGKI-UHFFFAOYSA-N CCOC1=CC=C(NCCC(=O)C2=CC3=C(C=CC=C3)C=C2)C=C1 spark 7.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KSKZJQCKGJQKPF-UHFFFAOYSA-N COC1=CC=C(NCCC(=O)C2=CC(OC)=C(OC)C=C2)C=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DIFDSRVIPKELRA-UHFFFAOYSA-N CCC1=CC=C(NCCC(=O)C2=CC(Cl)=C(Cl)C=C2)C=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DOTJVVRVTMPACS-UHFFFAOYSA-N FC1=CC=C(NCCC(=O)C2=CC=C(Br)C=C2)C=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +RZAYQNCPTCAXSE-UHFFFAOYSA-N O=C(CSC1=NN=C(SCC2=CC=CC=C2)S1)C1=CC2=C(OCO2)C=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZZNOUOLUFIXJNA-UHFFFAOYSA-N CCNC1=NC2=C(N1CC1=CC=C(C)C=C1)C(=O)N(C)C(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +QXODFOCFKAUFBE-UHFFFAOYSA-N CN1C2=C(N(CC3=CC=CC=C3)C(=N2)[N+]([O-])=O)C(=O)N(C)C1=O spark 5.0 gram-negative +FRQROSSAPPJVJI-UHFFFAOYSA-N CN1C2=C(N(CC3=CC=C(C)C=C3)C(=N2)[N+]([O-])=O)C(=O)N(C)C1=O spark 5.0 gram-positive +ZWKLUMNQTCSJFB-UHFFFAOYSA-N FC1=CC=C(SCCC(=O)C2=CC=CS2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZBNRXEBLRJPZMS-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C(=O)CC1=CC=C(Br)C=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YCKZCGURJORLSP-UHFFFAOYSA-N NC1=C(C=NN1C1=CC=CC=C1)C(=O)C1=CC=CS1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JHHHUJTWMHBHPS-UHFFFAOYSA-N NC1=C(C=NN1C1=C(F)C=CC=C1)C(=O)C1=CC=CO1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YRZSURUFPRQDNT-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C(=O)NC1=C(F)C=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DZRVTHXSGBTDPB-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC(NC(=O)C2=CC=C(Cl)C=C2)=C1 spark 5.0 gram-negative +NZBIMEFVVHASFW-UHFFFAOYSA-N C1SC2=C(C=CS2)C(N2C=CN=C2)C2=C1C=CC=C2 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AJGJUXSVUPXOHL-UHFFFAOYSA-N NC1=C(C=CC(SC2=CC=CC=C2)=C1)[N+]([O-])=O spark 6.0 gram-negative +SLHWDVOAHKLWKF-UHFFFAOYSA-N CC1=C(C(=NN1)C1=CC=C(O)C=C1O)C1=CC=C(F)C=C1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +ZYEXSZQYUNSNEE-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C(=O)CCSC1=CC=C(F)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JUAYBIQFDKJUFD-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(CNC2=CN=NS2)C=C1 spark 6.0 gram-negative +CRMVQTUSLZQBQZ-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)CC1=CC=C(O1)[N+]([O-])=O spark 5.0 gram-negative +NRRFPXOJNDRDER-UHFFFAOYSA-N CSC1=CC=CC(=C1)N1C(=O)CSC1=S spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DHPWHKVMKVCEIB-UHFFFAOYSA-N CC1=CC=CC(=C1)C1=NN(C(N)=C1)C1=CC=C(Br)C=C1 spark 5.0 [] [] [] gram-negative +QMLMHWBUSCOISX-CNHKJKLMSA-N ClC1=C(Cl)C=C(NC(=O)O\N=C\C2=CC3=C(OCO3)C=C2)C=C1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +LZGBMIZREYTWRI-UHFFFAOYSA-N O=CC1=CN(N=C1C1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VFYGDUQONCUNJZ-UHFFFAOYSA-N ClC1=CC=C(C=C1)C1=NN(C=C1C=O)C1=CC(Cl)=CC=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +JOTUGIOMOTUDII-UHFFFAOYSA-N FC1=CC=C(C=C1)C1=NN(C=C1C=O)C1=C(F)C=C(F)C=C1 spark 5.0 [] [] [] gram-negative +VTARMRNEMHXGDF-UHFFFAOYSA-N ClC1=CC=C(C2=NN(C=C2C=O)C2=CC=CC=C2)C(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JBMSOTZTYFETJZ-UHFFFAOYSA-N CC1=CC=C(C=C1)N1C=C(C=O)C(=N1)C1=CC2=C(OCCO2)C=C1 spark 5.0 [] [] [] gram-negative +LOXGWKKHAZIINJ-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C=C(C=O)C(=N1)C1=CC(=CC=C1)[N+]([O-])=O spark 5.0 gram-negative +WMFGQHDENCCCSR-UHFFFAOYSA-N FC1=CC(F)=C(C=C1)N1C=C(C=O)C(=N1)C1=CC2=C(OCCO2)C=C1 spark 5.0 [] [] [] gram-negative +UHVWYQFCFNADGJ-UHFFFAOYSA-N FC1=CC(F)=C(C=C1)N1C=C(C=O)C(=N1)C1=CC(F)=C(Cl)C=C1Cl spark 5.0 [] [] ['Alkaloids'] gram-negative +LBZPVDMRWVXYIV-UHFFFAOYSA-N FC1=C(F)C(F)=C(NCCC(=O)C2=CC=CS2)C=C1 spark 5.0 [] [] [] gram-negative +BFWINJRRTQLOKE-UHFFFAOYSA-N COC1=CC(NCCC(=O)C2=CC=CS2)=C(OC)C=C1Cl spark 5.0 [] [] [] gram-negative +YYAQFTUYWHXQPI-UHFFFAOYSA-N FC1=CC(F)=C(NC(=O)CSC2=NC=CC=C2)C=C1F spark 5.0 [] [] ['Alkaloids'] gram-negative +YNOLEYAGJSGGTE-UHFFFAOYSA-N FC1=CC=C(NCCC(=O)C2=CC3=C(OCO3)C=C2)C(F)=C1F spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HGDIZVHJXWPBPZ-UHFFFAOYSA-N OC1=C(CNC2=CC(F)=C(F)C=C2F)C=C(Br)C=C1 spark 5.0 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JTLSSSUGFQDQCN-UHFFFAOYSA-N CC1=C(C(C2=NC=CC=C2)C2=C(CC(CC2=O)C2=CC=CC=C2)N1)C(=O)NC1=NC=C(Br)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +TYYBYKAPSQRLHA-QXMHVHEDSA-N OC(=O)CCCN1C(=S)S\C(C1=O)=C1/C(=O)NC2=C1C=CC=C2 spark 6.0 ['Simple oxindole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QNOCFQJQDFMPAT-QXMHVHEDSA-N OC(=O)CCCN1C(=S)S\C(C1=O)=C1/C(=O)NC2=C1C=C(Br)C=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +DPLJMGLEZQNAFR-KTKRTIGZSA-N CC(=O)N1C(=O)\C(=C2/SC(=S)NC2=O)C2=C1C=CC=C2 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FYYNFIZWOMBUTO-FPLPWBNLSA-N BrC1=CC2=C(NC(=O)\C2=C2/SC(=S)NC2=O)C=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FQXZFXWNCSZHQP-UHFFFAOYSA-N COC1=CC(C2OC3=C(C=C(Cl)C=C3)C3=C2C(N2N=CN=C2N3)C2=CC=CS2)=C(OC)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FZZJLXGCDHTXLG-UHFFFAOYSA-N CCN1C(SCC2=C(C)C=CC(C)=C2)=NN=C1C1=CC=CO1 spark 5.0 [] [] [] gram-negative +CZBVDZATWDYNOA-DHZHZOJOSA-N CCN1C(SC\C=C\C2=CC=CC=C2)=NN=C1C1=NC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YRICJAPDTKOBQY-UHFFFAOYSA-N CCN1C(SCC2=NC3=C(N2)C=CC=C3)=NN=C1C1=NC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FPXHIMBZEZSTQY-UHFFFAOYSA-N CCN1C(SCC2=C(C)C=CC(C)=C2)=NN=C1C1=NC=CC=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZCPQYTKYTCLLAN-RMKNXTFCSA-N NN1C(SC\C=C\C2=CC=CC=C2)=NN=C1C1=CC=CC=N1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NBVQVSJFKKHTMX-RMKNXTFCSA-N CN1C(SC\C=C\C2=CC=CC=C2)=NN=C1C1=CC=CO1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +SJGMTCOWTSSXQV-UHFFFAOYSA-N C=CCN1C(SCC2=CC=CC3=C2C=CC=C3)=NN=C1C1=CC=CS1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZCNMJKKTWMWIQZ-UHFFFAOYSA-N ClC1=CC(Cl)=C(CSC2=NN=C(N2CC=C)C2=CC=CS2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SILVAPRIMHJLJO-UHFFFAOYSA-N ClC1=C(Cl)C=C(CSC2=NN=C(N2CC=C)C2=CC=CO2)C=C1 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VSHZGMWMCDRPFX-UHFFFAOYSA-N FC1=CC=C(CSC2=NN=C(N2CC=C)C2=NC=CC=C2)C=C1 spark 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JNELGAWRFWUJKS-UHFFFAOYSA-N NC1=C(OC2=CC=CC=C12)C(=O)NC1=CC=C(Cl)C=C1 spark 6.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +GFOXVQCWTVCHFX-UHFFFAOYSA-N CCN1C(=S)SC(C(=O)NCCCOC)=C1N spark 5.0 [] [] ['Alkaloids'] gram-negative +SZEPUGTVRSZVMX-UHFFFAOYSA-N CCN1C(=S)SC(C(=O)NCC2CCCO2)=C1N spark 5.0 [] [] ['Alkaloids'] gram-negative +ZPFFCCWMGFBOSX-UHFFFAOYSA-N CCN1C(=S)SC(C(=O)N2CCCCC2)=C1N spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +YPIWHELEPHBQIM-UHFFFAOYSA-N CCN1C(=S)SC(C(=O)N2CCOCC2)=C1N spark 5.0 [] [] ['Alkaloids'] gram-negative +AHMFFZKAIGLLKS-UHFFFAOYSA-N CC1=CC=CN2C(=O)C3=C(N=C12)N(C1CCCCC1)C(=N)C(=C3)C(=O)NC1=CC=CO1 spark 5.0 [] [] ['Alkaloids'] gram-negative +RRJQQNBDEPFCFR-UHFFFAOYSA-N COC1=CC=C(CNC(=O)C2=C(C)C3=CC=CC=C3O2)C=C1 spark 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +IKFKQALZHYBOLH-KHPPLWFESA-N CCCN1C(=O)\C(=C2/SC(=S)NC2=O)C2=C1C=CC(Br)=C2 spark 6.0 [] [] ['Alkaloids'] gram-positive +CLDIIJAOORKAIK-UHFFFAOYSA-N CC(C)C1=C(NC(=O)C2=C(Cl)C=C(C=C2)[N+]([O-])=O)C=CC=C1 spark 5.0 gram-negative +JSOHNHBDVGATFA-UHFFFAOYSA-N ClC1=CC=CC(NC(=O)N2CCN(CC3=CC=CC=C3)CC2)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZLBXUONOZMWQLS-UHFFFAOYSA-N ClC1=CC=CC(NC(=O)N2CCN(CC2)C2=CC=CC=C2)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JGPNTZICCWADOL-UHFFFAOYSA-N ClC1=CC=CC(NC(=O)N2CCC3=C(C2)C=CC=C3)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZJHFAQJNPFTPQQ-UHFFFAOYSA-N ClC1=CC(Cl)=C(C=C1)C(=O)N1CCCC2=C1C=CC=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +VBLNIBGMKUEXDH-UHFFFAOYSA-N OCC1=CN(N=C1C1=C(Cl)C=C(Cl)C=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YDAAQHUAVIPKIO-UHFFFAOYSA-N OCC1=CN(N=C1C1=CC=C2OCCOC2=C1)C1=CC=C(F)C=C1 spark 5.0 [] [] [] gram-negative +OAVRZGLNCBTNOV-UHFFFAOYSA-N OCC1=CN(N=C1C1=CC=C2OCCOC2=C1)C1=CC=C(F)C(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FRBSZMIINJLVAW-UHFFFAOYSA-N CC(=O)NC1=C(N=C(N)S1)C1=CC=CS1 spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +IRWFBVGNNFTFET-UHFFFAOYSA-N CN1C(=CN2C3=C(C=CC=C3)N=C12)C1=CC=CC=C1 spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GMHPWBXNSATUAQ-UHFFFAOYSA-N CC1=CC=CC(OCC(=O)NC2=CC3=C(OCO3)C=C2)=C1C spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZBRNKOLWXWMLTA-UHFFFAOYSA-N NC1=NC(=CS1)C1=CC=C(Br)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +PVTFFYIKUVLYOO-UHFFFAOYSA-N CC1CCN(CC1)C(=O)COC1=C(Cl)C=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +XTXJJTRHBGRMLF-UHFFFAOYSA-N CC1=NNC2=C1C(C1=C(O)C(Cl)=CC(Cl)=C1)C(C#N)=C(N)O2 spark 5.0 gram-negative +JESQZERTWSMDEP-VQHVLOKHSA-N [O-][N+](=O)C1=CC=C(O1)\C=C(/C#N)C1=NC2=C(S1)C=CC=C2 spark 6.5 gram-negative +QHEJINWLUOFRDU-UHFFFAOYSA-N CC1=CC=C(SCC2=CC=C(O2)[N+]([O-])=O)C=C1 spark 5.5 gram-negative +FQRLBFXWYGCFKO-UHFFFAOYSA-N N#CC(=CC1=CC=C(O1)SC1=CC=CC=C1)C#N spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +VMFUKYVBATUXSR-UHFFFAOYSA-N CCCCS(=O)(=O)CC1=CC=C(O1)[N+]([O-])=O spark 5.0 gram-negative +JBDNRGMMPZUANH-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(CSC2=CC=C(C=C2)[N+]([O-])=O)O1 spark 6.0 gram-negative +LAOFLSNEBKSTIV-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC=CO1 spark 5.0 gram-negative +NWOABECMBHUHHH-GHRIWEEISA-N [O-][N+](=O)C1=CC=C(O1)C(=C/C1=CC=CC=C1)\S(=O)(=O)C1=CC=CC=C1 spark 6.0 gram-negative +FWPQHNOYYZCZDF-UHFFFAOYSA-N NC1=C(NC2=CC=C(Br)C=C2)C=CC(=C1)[N+]([O-])=O spark 6.0 gram-negative +ORMDKIPEPGMNMZ-UHFFFAOYSA-N [O-][N+](=O)C1=C(C=CC=C1)S(=O)(=O)C1=CC=CO1 spark 5.0 gram-negative +KFSIJILQNGDITB-DHZHZOJOSA-N N#C\C(=C/C1=CNC2=C1C=CC=C2)C1=CC=CS1 spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +PKBLIRTYLXNWIX-JXMROGBWSA-N CC1=C(SC=C1)\C=C(/C#N)C1=CC=CS1 spark 5.0 gram-negative +XNSSMTISCNZTBR-BQYQJAHWSA-N [O-][N+](=O)\C=C\C1=CC=C(O1)C1=CC=C(Br)C=C1 spark 5.0 5.0 gram-positive +JWNFSOUHFYXOFO-UHFFFAOYSA-N O=S(=O)(NC1=C(C#N)C(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CS1 spark 5.0 gram-negative +ALXJROVIADBJOQ-UHFFFAOYSA-N OC1=CC=C(OC2=NC3=C(S2)C=CC=C3Cl)C=C1 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +GUDIUBCKVMAUCB-UHFFFAOYSA-N ClC1=CC=C(NS(=O)(=O)C2=CC=CS2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FHTIWIPMVNMNHO-UHFFFAOYSA-N ClC1=CC(NC(=O)C2=CC=CS2)=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZSPOYUQATHVQLV-UHFFFAOYSA-N COC1=CC=CC(NC(=O)C2=CC=CS2)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WUNXARCUVRHWDJ-UHFFFAOYSA-N COC1=C(C=CC=C1)C(=O)NC1=CC(Br)=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MMPMHXYAPNKZTI-UHFFFAOYSA-N COC1=CC=C(COC2=CC=C(C=C(C#N)C#N)C=C2)C=C1 spark 5.0 gram-negative +HAOOCEJUOJNIKM-UHFFFAOYSA-N COC1=CC=CC(CNC2=C(C)C=C(Br)C=C2)=C1O spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UULPDCUCDGHWMG-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C(=O)CCNC1=CC=C(C=C1)C(C)C spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZRBMKFATBFLUMQ-UHFFFAOYSA-N [O-][N+](=O)C1=CC(NCCC(=O)C2=CC(=CC=C2)[N+]([O-])=O)=CC=C1 spark 5.5 gram-negative +IMYBGGKDASVCGA-UHFFFAOYSA-N CC1=NN=C(S1)N1C(C(C(=O)C2=CC=C(C)C=C2)=C(O)C1=O)C1=CC=C(C=C1)C(C)(C)C spark 5.0 [] [] [] gram-positive +JMSOMTOPIWLYPV-UHFFFAOYSA-N CC(C)CC(NC1=C(C=C(S1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O spark 5.0 gram-negative +LMBQXNOXQFXFJT-UHFFFAOYSA-N CC(C)C(NC1=C(C=C(S1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O spark 5.0 gram-negative +FECZATKIVHNOMQ-UHFFFAOYSA-N OC1=C(CCC2CCCCC12)C1=NC=C(S1)[N+]([O-])=O spark 5.5 gram-negative +RGMNDZJGDBENRC-UHFFFAOYSA-N C1CC2=C(NC3=C2C=CC=C3)C2=C(N1)C=CC=C2 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HJIXJBGIPKKBSG-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)NCCC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +NGMFSGAQSFCZQT-UHFFFAOYSA-N CN1C(=O)C2=C(C=CC=C2)C11C2=C(CCC3=C1C=CC=C3)C=CC=C2 spark 5.0 5.0 [] [] [] gram-positive +HUINNTZAYMOQQO-UHFFFAOYSA-N CN(C)C1=CC2=C(C=C1[N+]([O-])=O)C1=C(C2)C=CC=C1 spark 6.0 gram-negative +XPOQRKFJORZLST-UHFFFAOYSA-N CC1(C)CCC(O)=C(C1)C1=NC=C(S1)[N+]([O-])=O spark 5.0 5.0 gram-positive +SENHUAQKRFCQIJ-UHFFFAOYSA-N O=C(NC1=NC=CS1)C12CC3CC(CC(C3)C1)C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +JVCVPSCQZQVZJD-UHFFFAOYSA-N OC1=C(CCCC1)C1=NC=C(S1)[N+]([O-])=O spark 5.5 gram-negative +BPVFSHVFYDLETP-UHFFFAOYSA-N CON1C2=C(C=CC=C2)C(C=O)=C1C1=CC=CC=C1 spark 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HVUPEZXYRPDLNI-UHFFFAOYSA-N ClC1=CC=C(SC2=CC=C(O2)C=O)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MDTSGAWUGIJIMV-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C(N1CCOCC1)C1=CC2=C(OCO2)C=C1O spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LMEUOAHRDZPGFL-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=C(S1)C1CCCC2=C(C=CC=C2)C1=O)[N+]([O-])=O spark 5.0 5.0 gram-positive +PTODVXRTYIZPEL-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=C(S1)C1CCC2=C(C=CC=C2)C1=O)[N+]([O-])=O spark 5.0 5.0 gram-positive +YIUNQRWXHUBPIF-UHFFFAOYSA-N COC(C1=CC2=C(OCO2)C=C1O)C1=C(OC)C=C(OC)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ATMPOUQCYZWRRQ-UHFFFAOYSA-N ClC1=C(Cl)C2=C(C=C1)C=C(CC2)N1CCCC1 spark 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +QIJDSYKFLSKBJO-UHFFFAOYSA-N CC(C)OC(=S)NC(=O)C1=C(Cl)C2=CC=CC=C2S1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MJVDZXWFJQYHIU-UHFFFAOYSA-N BrC1=CC2=C(C=C1Br)N=CN2 spark 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +AOFYKSOMQGUWIV-UHFFFAOYSA-N ClC1=C(SC2=C1C=CC=C2)C(=O)NC(=S)N1CCCC1 spark 7.0 [] [] ['Alkaloids'] gram-negative +UCDKUIYXHKRSKI-UHFFFAOYSA-N COC1=C(N=C(C(=N1)N1CCOCC1)[N+]([O-])=O)[N+]([O-])=O spark 5.0 gram-negative +UUPWGOWJOMCZDQ-JLHYYAGUSA-N N#C\C(=C/C1=CC=CC=C1)C1=NC2=C(S1)C=CC=C2 spark 6.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +DUMXDUGUJNUUEM-UHFFFAOYSA-N ClC1=CC=CC2=C1N(CC=C)C(=O)S2 spark 5.0 [] [] ['Alkaloids'] gram-negative +HPRSRENRFNXSPQ-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC(NC(=O)CSC2=NC3=C(S2)C=CC=C3)=C1 spark 5.0 gram-negative +BUVQFUKVZNDQAJ-VPFKSJBZSA-N O\N=C(\C=C\C(=N/O)\C1=CC=CC=C1)/C1=CC=CC=C1 spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VAQNWSIIZKGTBK-RISCZKNCSA-N [H][C@]12CON(C3=CC=C(C=C3)C(C)(C)C)[C@@]1([H])CSC2 spark 5.0 [] [] ['Alkaloids'] gram-negative +URORHRUZIFMNIT-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C=C1N(CCC3=C1C=C1OCOC1=C3)C2C1=CC=CC=C1 spark 5.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +NCGZRLGSEHVTTI-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C=C1N(CCC3=C1C=C1OCOC1=C3)C2CC1=CC=CC=C1 spark 5.0 ['Isoquinoline alkaloids', 'Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +IFHXODKOTMCUIY-UHFFFAOYSA-N CSC1=NC=C(OCC(=C)OC2=CN=C(SC)N=C2)C=N1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DXJQQRALIWOZEY-NTMALXAHSA-N O=C(\C=C1/CS(=O)(=O)C=C1)C1=CC=CC=C1 spark 5.0 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VQADOVBGJXESGV-PTNGSMBKSA-N COC1=CC=C(\C=C(\C#N)C2=CC=CC=C2)C=C1 spark 5.0 gram-negative +RLQRIBAFHZQDEX-UHFFFAOYSA-N BrC1=CC=CC=C1NC(=O)NOCC1=CC=CC=C1 spark 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +FFEJFZLYSMGADE-UHFFFAOYSA-N NC1=C(SC2=C1C=C1CCCCCC1=N2)C(=O)C1=CC=CC=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +FMOHXOTYTNYYBF-UHFFFAOYSA-N ClC1=C(NC(=O)COC2=CC=CC=C2)C=CC=C1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +FJLFDLRRGDPNPN-UHFFFAOYSA-N CC1=CC=C(NC(=O)COC2=CC=C(C)C=C2)C=C1 spark 5.0 [] [] [] gram-negative +VIMRDZNRHFCOFD-UHFFFAOYSA-N CCC1=CC=C(OCC(=O)NC2=CC=C(OC)C=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GFKDURCPRUHGLE-UHFFFAOYSA-N NC1=CC2=C(C=C1)C(C1=CC=CS1)C(C#N)=C(N)O2 spark 5.0 gram-negative +PZLZVWMURFZVHC-UHFFFAOYSA-N NC1=C(OC2=C1C=CC=C2)C(=O)C1=CC=CC=C1 spark 5.0 ['Chalcones', 'Simple coumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BSVMDWFHKWGTCK-UHFFFAOYSA-N CC1CN(CCS1)S(=O)(=O)C1=CC=C(C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CDGWCZUDUGLOLJ-UHFFFAOYSA-N OC1C2=C(SC=C2)SCC2=C1C=C(Cl)C=C2 spark 5.0 [] [] [] gram-negative +IRGYDGKLOPGGBS-UHFFFAOYSA-N O=C1SC2=C(C=CC=C2)N1COC1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SGTSXLQZYGFSSO-UHFFFAOYSA-N CCN1C(=O)C(C(=O)NCC2=CC=NC=C2)=C(O)C2=C1C=CC=C2 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CORZFYZBFOLLRJ-UHFFFAOYSA-N CCCCCSC1=NC2=C(N1CCC)C(=O)NC(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +NRYYJZBODNRCDW-UHFFFAOYSA-N CCN1C(=O)C(C(=O)NC2=CC(O)=CC=C2)=C(O)C2=C1C=CC=C2 spark 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UUXNIYKEFYLNFA-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)NCCC1=CC=CC=C1 spark 5.0 gram-positive +FWEUMDUHELEGDN-UHFFFAOYSA-N BrC1=CC=C(OCC(=O)NCCC2=CC=CC=C2)C=C1 spark 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +GXPIOIIKCASZKA-UHFFFAOYSA-N ClC1=CC=CC(NC(=O)C2=CC=CO2)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MDNSSRMSIUTKIC-UHFFFAOYSA-N CC1=CC=C(NC(=O)CCCOC2=C(Cl)C=C(Cl)C=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UBDVRDKIVAPPRQ-UHFFFAOYSA-N CCCC1=CC=C(OCC(=O)NC2=C(C)C(Cl)=CC=C2)C=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FRZYSRGIJHSQIU-UHFFFAOYSA-N COC1=CC=C(NC(=O)COC2=CC=C(C)C=C2)C=C1 spark 5.0 [] [] [] gram-negative +KDLOXRBFSQGTIN-RVDMUPIBSA-N CCO\N=C(/CC)C1C(=O)C2=C(C=CC=C2)C1=O spark 5.0 [] [] ['Polyketides'] gram-negative +ZTPACLWZROWLIL-RIYZIHGNSA-N CCO\N=C(/C)C1C(=O)C2=C(C=CC=C2)C1=O spark 5.0 [] [] [] gram-negative +LVSSYINVRUSJDA-UHFFFAOYSA-N COC1=CC=C(NC(=O)COC2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UMZDKZVFTPBFLE-UHFFFAOYSA-N CC1=CC(Br)=C(NC(=O)COC2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ASBWJERTCCTIMI-UHFFFAOYSA-N O=S(=O)(NCCC1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +JERBYSUMEPBCKC-UHFFFAOYSA-N O=S(=O)(NC12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +BDTPJCONPRVWHE-UHFFFAOYSA-N C1CCC(CC1)OC1=NC2=C(S1)C=CC=C2 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RXSHJERZLSDWMI-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC(=C1)N(CC1=CC=CC=C1)C(=O)COC1=CC=CC=C1 spark 5.0 gram-negative +DEOJRRAEOWDJJM-UHFFFAOYSA-N C(N1C2=C(C=CC=C2)C2=NC3=C(C=CC=C3)N=C12)C1=CC=CC=C1 spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AHLOLDXAJANKQP-UHFFFAOYSA-N CCN(CC)CC(O)CN1C2=C(C=C(Br)C=C2)C2=C1C=CC(Br)=C2 spark 5.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ANSLPLAEJSXSFQ-UHFFFAOYSA-N OCCNCC(O)CN1C2=C(C=C(Cl)C=C2)C2=C1C=CC(Cl)=C2 spark 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VXMFEHUNDKFMOF-UHFFFAOYSA-N OC(CN1CCCC1)CN1C2=C(C=C(Cl)C=C2)C2=C1C=CC(Cl)=C2 spark 5.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OXGQUYAYFRUDHS-UHFFFAOYSA-N OCCNCC(O)CN1C2=C(C=C(Br)C=C2)C2=C1C=CC(Br)=C2 spark 5.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MWTPXLULLUBAOP-UHFFFAOYSA-N O(C1=NC2=C(S1)C=CC=C2)C1=CC=CC=C1 spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IREZZXZJCULSRP-UHFFFAOYSA-N CSC1=NN2C(C=C(NC2=N1)C1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +UCXGASICHYMQSI-UHFFFAOYSA-N CCC(=O)ONC1=CC2=C(C=C1)N=C(SC)S2 spark 5.0 [] [] ['Alkaloids'] gram-negative +KXWNDDPNSOEYNR-UHFFFAOYSA-N O=S(=O)(OCN1C(=S)SC2=C1C=CC=C2)C1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HDFJJNBNBQVMLI-ZHACJKMWSA-N O=C1SC2=C(C=CC=C2)N1\C=C\C1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HTEXNAVPHOCCEI-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=C(C#N)C#N spark 5.0 gram-negative +NFVLZWAGENKRDR-UHFFFAOYSA-N CN1C(=O)C(C(=O)NC2=NC=C(C)S2)=C(O)C2=C1C=CC=C2 spark 7.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QUNDKECZTKKGKZ-UHFFFAOYSA-N CCCN1C(=O)C(C(=O)NNC(=O)CC)=C(O)C2=C1C=CC=C2 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RONISXQLRCPHII-UHFFFAOYSA-N CC1=CC=C(NC(=O)C2=CC3=C(O2)C=CC=C3)C(C)=C1 spark 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ZYGPCLHWVYJMPA-UHFFFAOYSA-N CCS(=O)(=O)C1=NC2=C(S1)C=CC=C2 spark 5.0 [] [] [] gram-negative +DESDOYAKQZNPMO-UHFFFAOYSA-N O=C1NC2=C(C=CC=C2)\C1=N\C1=CC=C(NC2=CC=CC=C2)C=C1 spark 5.0 [] [] [] gram-negative +LLETVIRFTRIQGN-UHFFFAOYSA-N C=CCS(=O)(=O)C1=NC2=C(S1)C=CC=C2 spark 5.0 [] [] [] gram-negative +FUUHWOIGRQUJPU-UHFFFAOYSA-N N\C(=N\S(=O)(=O)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OBLMXTWFMGMUBM-UHFFFAOYSA-N ClC1=CC=C(C=C1)C1C=C(NC2=NC=NN12)C1=CC=C(Br)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ICDQYROAJOSYJG-UHFFFAOYSA-N NC(=O)C(=O)NC1=NC(=CS1)C12CC3CC(CC(C3)C1)C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +YAMIADXFCQNZAC-UHFFFAOYSA-N CCCCC(=O)NNC(=O)C1=C(O)C2=C(C=CC=C2)N(C)C1=O spark 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZUYJYEAJOWLGLU-UHFFFAOYSA-N CN(C)CCCNC(=O)C(=O)NC1=NC(=CS1)C12CC3CC(CC(C3)C1)C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +GCAHRTQBCDIBAR-UHFFFAOYSA-N CN(C)CCNC(=O)C(=O)NC1=NC(=CS1)C12CC3CC(CC(C3)C1)C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +JKRISFHMLDRVAS-UHFFFAOYSA-N O=C(NCC1=CC=CO1)C(=O)NC1=NC(=CS1)C12CC3CC(CC(C3)C1)C2 spark 5.0 [] [] [] gram-positive +HZPWEALSZGYALZ-UHFFFAOYSA-N O=C(NCC1CCCO1)C(=O)NC1=NC(=CS1)C12CC3CC(CC(C3)C1)C2 spark 5.0 [] [] ['Alkaloids'] gram-positive +SSTXDSSRVXIZCZ-UHFFFAOYSA-N CCCCNC(=O)C(=O)NC1=NC(=CS1)C12CC3CC(CC(C3)C1)C2 spark 6.0 [] [] [] gram-negative +UXLQVMDEZHZLBO-UHFFFAOYSA-N CC1=CC=C(CC2=CC(C)=NC=C2C)C(C)=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VKBHDEMYBUCXJW-UHFFFAOYSA-N CCCN1C2=C(C=CC=C2)C2=C1N=C(S)N=N2 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DWHZDECQMUUDJV-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C1=NN=C(S)N1CC=C spark 5.0 [] [] [] gram-negative +MXTCOGZRSFDQTK-UHFFFAOYSA-N CC(=O)NC(CO)C(=O)C1=CC=C(C=C1)[N+]([O-])=O spark 6.0 gram-negative +POYASDCQBXPHNL-UHFFFAOYSA-N OC(=O)C1=C(SC2CC(=O)N(C2=O)C2=CC=CC=C2)C=CC=C1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +QWPRCIGYEPLAMY-UHFFFAOYSA-N CC1=CC=CC=C1N1C(=O)CC(SC2=C(C=CC=C2)C(O)=O)C1=O spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CFAMOKLIMZXATA-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC=C1OC1=CC=C(O1)C=C(C#N)C#N spark 5.0 gram-negative +NMYVKIZLIGILKU-SDNWHVSQSA-N COC1=CC=C(C=C1)C1=CC=C(O1)\C=C(/C#N)C1=CC=CO1 spark 5.0 gram-negative +AXTZXUZYRRMXLO-RVDMUPIBSA-N CC1=CC=C(C=C1)C1=CC=C(O1)\C=C(/C#N)C1=CC=CO1 spark 5.0 gram-positive +HUZMWVXEPWFFBE-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(Cl)C=C1SC1=CC=CC2=C1N=CC=C2 spark 5.0 gram-negative +KGVTYHSCRSDENW-UHFFFAOYSA-N NC1=CC2=NC3=C(SC2=CC1=O)C=CC=C3 spark 5.0 6.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MHTCYIZAJUFFCK-UHFFFAOYSA-N CCN(CC)C1CC(=O)N(C1=O)C1=CC=CC=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LVBRWMIODCDDBC-UHFFFAOYSA-N O=C(NC1CCCCCCC1)C(=O)NC1=NC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +AQAXJLQOWQUFDB-UHFFFAOYSA-N O=C(NC1CCCCCC1)C(=O)NC1=NC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YTZJXJFGEVQXLF-CCEZHUSRSA-N O=C1CS\C(=N\CC2=CC=CO2)N1C1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OIRYNWFFKUOFHJ-UHFFFAOYSA-N COC1=CC(NC(=O)C2=CC=CC=C2C)=C(OC)C=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JTUOIPZAMZSVTD-UHFFFAOYSA-N CCC1=NC2=C(C3=C(CCCC3)S2)C(=O)N1N spark 5.0 [] [] ['Alkaloids'] gram-negative +JUCVZHFHTKYBDE-UHFFFAOYSA-N N(C1=NC(=CS1)C1=CC=CS1)C1=CC=CC=C1 spark 5.0 5.0 [] [] [] gram-positive +DZPPRMVJKJMNJX-UHFFFAOYSA-N N1C=C(C(C2=CC=CC=C2)C2=C1C=CC=C2)C1=NC2=CC=CC=C2C=C1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PQDWIKOPXRADSY-UHFFFAOYSA-N CN1C(=CC(C#N)=C1C1=CC=CC=C1)C1=CC=CC=C1 spark 6.0 gram-negative +FPVQMASDXNSTPU-UHFFFAOYSA-N FC1=CC=C(C=C1)C1=CC(N2N=CN=C2N1)C1=CC=C(Br)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WZUOYNVFYMFJPS-UHFFFAOYSA-N CCOC1=NC=NC2=C1C1=C(CCCC1)S2 spark 5.0 [] [] ['Alkaloids'] gram-negative +ABMVLXZBJHXPPE-UHFFFAOYSA-N CC1NC2=C(C=CC=C2)C=C1C1=NC2=CC=CC=C2C=C1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YHJMLNDBAHERDL-UHFFFAOYSA-N CCN1C=C(C(C#N)C2=C1C=CC=C2)C1=NC2=CC=CC=C2C=C1 spark 5.0 gram-negative +BCDNFAPAONBEJB-UHFFFAOYSA-N CN1C=C(C2=NC3=CC=CC=C3C=C2)C(=S)C2=C1C=CC=C2 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IPTYLMHNDHFPOP-UHFFFAOYSA-N NN1C(=O)NC2=C(C3=C(CCCC3)S2)C1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +QMTYZDOKFYNPJL-UHFFFAOYSA-N CN(C)C1=NC=NC2=C1C1=C(CCCC1)S2 spark 5.0 [] [] ['Alkaloids'] gram-negative +KIEAKQSAUQTYPW-UHFFFAOYSA-N [O-][N+](=O)C1=NN(CC2=CC=C(Cl)C=C2)C=C1 spark 5.0 gram-negative +KJTXCEXIFYAIFF-UHFFFAOYSA-N CCCCCOC1=CC=C(C=O)C=C1OC spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ABCNUVGFUGMTOA-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C1=CSC(N)=N1 spark 5.0 [] [] [] gram-negative +QDIYAWBTKKYATE-UHFFFAOYSA-N CC(C)(C)C1CCC2=C(C1)SC(N)=C2C#N spark 6.0 [] [] [] gram-negative +NBQUWOCIFFHZTM-UHFFFAOYSA-N NC1=NC(=CS1)C1=C2C=CC=CC2=CC=C1 spark 5.0 [] [] [] gram-negative +KWZDWUOSGNGFOU-UHFFFAOYSA-N CCC(C)(C)C1CCC2=C(C1)SC(N)=C2C#N spark 6.0 [] [] [] gram-negative +UWAXMUSNRIUHRQ-UHFFFAOYSA-N NC1=NC(=CS1)C1=CC(Cl)=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +IVWPPTBECFOESB-UHFFFAOYSA-N O=C1NC(CC(C1C#N)C1=CC=CS1)C1=CC=CS1 spark 5.0 gram-negative +OMQKMPFUETVCLX-UHFFFAOYSA-N ClC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=C1)N1CCOCC1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GWZVTVZKWNUPTJ-UHFFFAOYSA-N C1CCN(C1)C1=CC(=NC2=C1C=CC=C2)C1=CC=CS1 spark 5.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YKWXYZTYEZTHFP-UHFFFAOYSA-N BrC1=C(NC2=NC=CC3=C2C=CC=C3)C=CC=C1 spark 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +FYQAQOCHLMIWIK-UHFFFAOYSA-N CC1=C(C=CC=C1)C(=O)NC1=C(C=CC=C1)C(=O)C1=CC=CC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HVYKCPZFHOVWLW-UHFFFAOYSA-N COC1=CC=C(NC2=NC(=CS2)C2=CC=CS2)C=C1 spark 5.0 [] [] [] gram-negative +UDANKSIJXLUHBW-UHFFFAOYSA-N ClC1=CC=C(NC2=NC(=CS2)C2=CC=CS2)C=C1 spark 5.0 5.5 [] [] [] gram-negative +TUVWILJGZJUYMW-UHFFFAOYSA-N CSC(=S)N1C2=C(C=CC=C2)C2=C1C=CC=C2 spark 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BNALKZVFAOXIEH-UHFFFAOYSA-N O=C(CSC1=NCCN1)C1=CC=CS1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CZEIFZIVZWVJNY-UHFFFAOYSA-N CSC1=NC=C(OC(=S)N2CCCCC2)C=N1 spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +PKGYELLVFKDMEV-UHFFFAOYSA-N ClC1=CC=C(OCC2=NC3=C(C=CC=C3)C=C2)C=C1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NHULNYVUGWLSNQ-UHFFFAOYSA-N OC(=O)C1=CNC2=C(C=C(F)C(Cl)=C2O)C1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +VVFKTKMJQFGSQF-UHFFFAOYSA-N CCC1CCCCN1S(=O)(=O)C1=CC=C(NC(C)=O)C=C1 spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NZFSITISISONCP-UHFFFAOYSA-N FC1=CC=C(C=C1)N1CCN(CC1)C(=O)C1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +YIWDBGKWWMAHNY-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)N1CCN(CC1)C(=O)C1=CC(Cl)=CC=C1 spark 5.0 gram-negative +CFAOEBFSQCPXKM-UHFFFAOYSA-N ClC1=CC=CC(=C1)C(=O)NC1CCCCCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YHVONUJRRJSXSP-UHFFFAOYSA-N CCC1=CC(CC)=C(C#[N+][O-])C(CC)=C1C#[N+][O-] spark 5.0 gram-positive +HCMBQGILZSVITN-UHFFFAOYSA-N NC1=NC(NC23CC4CC(CC(C4)C2)C3)=NC(=N1)C1=C(O)C=CC(Cl)=C1 spark 6.0 [] [] ['Alkaloids'] gram-positive +VEPVFYYNPBUJCQ-UHFFFAOYSA-N CCC(C)C1=CC=C(NC(=O)COC2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AAVUKLGYVIGYKQ-UHFFFAOYSA-N ClC1=CC=C(NC(=O)NC2=CC=NC=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +UAUZMDODFFNVLK-UHFFFAOYSA-N CC(=O)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BOOMHLUDIOHVOP-UHFFFAOYSA-N BrC1=CC=C(OCN2N=NC3=C2C=CC=C3)C=C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FABJXTYEJRKXNN-UHFFFAOYSA-N CC1=C(SC2=CC=C(Cl)C=C2)C(C)=NN1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BRWDWLFYHLEMTN-UHFFFAOYSA-N COC1=C(NC2=NC(=CS2)C2=CC=CS2)C=C(Cl)C=C1 spark 6.0 [] [] [] gram-negative +ODWSPKDUUDFACC-UHFFFAOYSA-N CC1=CC=C(C=C1)C1CC(NC2=NC=NN12)C1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +AUBMBUUVZCJOEJ-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C(=O)NC1=CC(Cl)=CC=C1 spark 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NAHAHBXSDPMVID-UHFFFAOYSA-N ClC1=CC=C(C=C1)C1C=C(NC2=NC3=C(C=CC=C3)N12)C1=CC=CC=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +KXOFJDWDKOSCKH-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(N2C(N1)=NC1=C2C=CC=C1)C1=CC=CC=C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KSUIICURLSOGLF-UHFFFAOYSA-N ClC1=CC=C(C=C1)C1=CC(N2C(N1)=NC1=C2C=CC=C1)C1=CC=CC=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +HYLIEPAYTAEYAH-UHFFFAOYSA-N COC1=CC=C(C=C1)C1C=C(NC2=NC3=C(C=CC=C3)N12)C1=CC=C(OC)C=C1 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FGMRRTYPNHDBPB-WHYMJUELSA-N [O-][N+](=O)C(\CC\C(=C\C1=CC=C(C=C1)[N+]([O-])=O)[N+]([O-])=O)=C/C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +HKATWTDPNVKLFO-UHFFFAOYSA-N CC(C)CN(CC(C)C)C(=O)COC1=CC=C(C=C1)C(C)(C)C spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XHEWTZCZHBWYRD-UHFFFAOYSA-N CC1=CC(NC(=O)COC2=C(C=CC=C2)C(C)(C)C)=CC(C)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XRMZGKAEKBIJJY-UHFFFAOYSA-N CC(C)(C)C1=C(OCC(=O)NC2=C(F)C=CC=C2)C=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VXRDZYYVPBNNOW-UHFFFAOYSA-N CC(C)(C)C(=O)NC1=CC=C(Cl)C=C1C(=O)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +JNGRUCSNDOEDDY-UHFFFAOYSA-N O=C(NCCC1=CC=CC=C1)C1=CC2=C(O1)C=CC=C2 spark 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +SFEPGENKHXTUPY-UHFFFAOYSA-N ClC1=CC=CC(OCC(=O)NC2CCCCC2)=C1 spark 5.0 [] [] [] gram-negative +VOSHLARSHLAIMJ-UHFFFAOYSA-N CCCCC1=CC=C(NC(=O)COC2=CC(Cl)=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KRSNMLUQSXAFPT-UHFFFAOYSA-N CC(=C)COC1=CC2=C(C=C1)C(=O)C(OC1=CC=CC=C1)=C(C)O2 spark 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +HHFPDNOGLMWBDT-UHFFFAOYSA-N CC(C)OC1=CC=C(C2=NNC=C2C2=CC=C(F)C=C2)C(O)=C1 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZTFQBMXTSMUZNL-UHFFFAOYSA-N CCC1=C(C(=O)C2=C(O1)C=C(OC(C)C)C(CC)=C2)C1=CC2=C(OCO2)C=C1 spark 5.0 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +NITBHGQOAGFKPB-UHFFFAOYSA-N CCCCC1=CC(C(=O)CC2=CC3=C(O2)C=CC=C3)=C(O)C=C1O spark 5.0 6.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +IOJOIOYNUDYUPU-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C1=NN=C(S)N1 spark 5.0 [] [] ['Alkaloids'] gram-positive +ZKKMAXRYGDAPHF-UHFFFAOYSA-N CC(C)C1=CC(Cl)=C(C)C=C1OCC1=NN=C(S)N1CC(C)=C spark 5.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +NBGDUTFBYUEICO-UHFFFAOYSA-N SC1=NN=C(COC2=CC=C(Cl)C=C2)N1C1=CC=C(Cl)C=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GLSITHPKPLBGIG-UHFFFAOYSA-N CC(=C)CN1C(S)=NN=C1C1=CC=C(C=C1)C(C)(C)C spark 5.0 [] [] [] gram-negative +VTLLUDFHDJESNU-UHFFFAOYSA-N SC1=NN=C(N1C1CCCCC1)C1=CC=CC=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +SRHQEOHMRBILGI-UHFFFAOYSA-N SC1=NN=C(N1C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +UYOIYFDTAGFHFP-UHFFFAOYSA-N SC1=NN=C(N1C1CCCCC1)C1=CC=C(Br)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +XRHUXNAMYPEHHK-UHFFFAOYSA-N SC1=NN=C(N1C1CCCCC1)C1=CC=C(Cl)C=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YMENGNMVWJFKRI-UHFFFAOYSA-N COC1=CC=C2N=C(NC(=O)C34CC5CCC3(C)C5(C)CO4)SC2=C1 spark 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +XIHAFSDHTOCIIO-UHFFFAOYSA-N CC12COC3(CC1CCC23C)C(=O)NC1CCCCC1 spark 5.0 [] [] ['Terpenoids'] gram-negative +SQNZANSNJAYHLN-UHFFFAOYSA-N CC12COC3(CC1CCC23C)C(=O)NC1=CC=C(F)C=C1 spark 5.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +ZGARUBWYPAYASO-UHFFFAOYSA-N CC12COC3(CC1CCC23C)C(=O)NC1=NC=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-negative +GCMHZKYUYHPJLP-UHFFFAOYSA-N ClC1=CC(NC2=NC(=CS2)C2=CC=CS2)=C(Cl)C=C1 spark 6.0 [] [] [] gram-negative +HAJWCPUUWYLSTF-UHFFFAOYSA-N CC(C)(C)C1=CSC(NC(=O)C2=COC=C2)=N1 spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +HVPPJXIGEZYEGQ-UHFFFAOYSA-N BrC1=C(N=C2C=CC=CN12)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +OMTOHUADTUJUHA-UHFFFAOYSA-N OC(CSC1=NN=C(O1)C1=CC=C(F)C=C1)C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +GEDNDDWNNGLMKA-UHFFFAOYSA-N CCCCOC1=CC=C(C2=NNC=C2OC2=CC=CC=C2)C(O)=C1 spark 5.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PNSTVNIXEVZIBA-UHFFFAOYSA-N CCC1=C(OC)C=C(O)C(=C1)C1=NNC(C)=C1OC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids', 'Polyketides'] gram-positive +LGVRYTOGUANMTF-UHFFFAOYSA-N CCCC1=CC=C(OC2=CNN=C2C2=CC=C(OC)C=C2O)C=C1 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +QHSATRXZIMPMAA-UHFFFAOYSA-N CCCC1=CC=C(OC2=C(C)OC3=C(C=CC(OC)=C3)C2=O)C=C1 spark 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +WKXXNJWKZISLGE-UHFFFAOYSA-N CCC1=C(OC(C)C)C=C(O)C(=C1)C1=NNC(C)=C1OC1=CC=CC=C1 spark 5.0 5.0 [] [] ['Polyketides'] gram-positive +BWIVCJWRPRTTCM-YBFXNURJSA-N OC1=C(\C=N\C2=C(Br)C=CC=C2)C2=C(C=CC=C2)C=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZBUILKZAUXTOSA-REZTVBANSA-N NS(=O)(=O)C1=CC=C(C=C1)\N=C\C1=C(O)C(Cl)=CC(Cl)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VFEJJVZFQIPDKG-CAOOACKPSA-N COC1=CC=CC(=C1)\N=C\C1=C(O)C(Cl)=CC(Cl)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CJZZSVCCBZWMCS-UHFFFAOYSA-N ClC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC2=CC=CC=C2)CC1 spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +JDIKOGIZKAGIGB-UHFFFAOYSA-N FC1=C(Cl)C=C(NS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KWICOIRIXARTAX-UHFFFAOYSA-N ClC1=CC=C(C=C1)S(=O)(=O)NC1CCCCCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YXFVXBOREVXWRU-UHFFFAOYSA-N CC1=C(Cl)C=C(NS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MOARWRMTEQRKDP-UHFFFAOYSA-N CC1=CC(NS(=O)(=O)C2=CC=C(Cl)C=C2)=C(C)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AEJJFGDHYXSPNW-UHFFFAOYSA-N COC1=CC(OC)=C(NC(=O)C2=CC(C)=CC=C2)C=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PVTYYZMSGSUUIV-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C(=O)N1CCN(CC1)C1=CC=C(F)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SSWHDVCIDUKFPK-UHFFFAOYSA-N C1CCN(CC1)C1=CC(=NC2=CC=CC=C12)C1=CC=CS1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FJADTEIITQQHDN-RMKNXTFCSA-N C(SC1=NC=CC=C1)\C=C\C1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +TYMDRIURLRAWCF-UHFFFAOYSA-N C(SC1=NC2=C(N1)C=CC=C2)C1=CC=CC(CSC2=NC3=C(N2)C=CC=C3)=N1 spark 5.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CMQNJXXDAHODHG-UHFFFAOYSA-N CC1=NN(C2=C1C(C1=CC=CC=C1[N+]([O-])=O)C(C#N)=C(N)O2)C1=CC=CC=C1 spark 5.0 gram-negative +RGHWACDWPOEJKV-HYARGMPZSA-N FC1=CC=C(C=C1)\N=C\C1=C(OCC2=CC=CC=C2)C=CC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DPBKWTLAKLQDHY-CAOOACKPSA-N NC(=O)C1=CC=CC(=C1)\N=C\C1=C(O)C=CC(Br)=C1 spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +VWQQRQILQZIOEZ-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)NC1=C(C=CC=C1)C(=O)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +ALQVEQHAEAYEIF-UHFFFAOYSA-N COC1=CC(NC(=O)C2=CC=C(C)C=C2)=C(OC)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LFWFLJUXQPSBME-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)NC1=CC=C(C)C(C)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VBEWTNMSLDIDGT-UHFFFAOYSA-N ClC1=CC(Cl)=C(C=C1)C(=O)NCC1=CC=CO1 spark 5.0 [] [] [] gram-negative +WYENSOXGXSFVCY-UHFFFAOYSA-N CC(=O)C1=CC(NC(=O)C2=CC=C(Cl)C=C2Cl)=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XEIPRJCDIRWOCT-UHFFFAOYSA-N CC(=O)C1=CC=C(NC(=O)C2=CC=C(Cl)C=C2Cl)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CNUMGKSMDVCODH-UHFFFAOYSA-N ClC1=CC=C(C(=O)NC2=CC=NC=C2)C(Cl)=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DDTAECVUPAMZSK-UHFFFAOYSA-N CN(C)C(=S)SCC1=CC(=O)C(O)=CO1 spark 5.0 ['4-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +LCPWNGHVJBVJEB-UHFFFAOYSA-N CC1=CC=C(C=C1)C1=CC=C(O1)C1C(C#N)=C(C)NC(C)=C1C#N spark 5.0 gram-negative +YJFVOYUHJJVTCB-UHFFFAOYSA-N FC1=CC(F)=C(NC2=NC=CC3=C2C=CC=C3)C(Br)=C1 spark 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +XRIMFSNDQQKFRO-UHFFFAOYSA-N C1CCN(C1)C1=CC(=NC2=C1C=CC=C2)C1=CC=CC=N1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GSLOZVOXUJQPLV-UHFFFAOYSA-N C1=CN(C=C1)C1=CC(=NC2=C1C=CC=C2)C1=CC=CC=C1 spark 5.0 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JSQHOHXFQOEXGY-UHFFFAOYSA-N C(SC1=CC=CC=N1)C1=CC=CC(CSC2=NC=CC=C2)=N1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AUEKFNWJKFPHIQ-UHFFFAOYSA-N BrC1=CC=CC=C1NC(=O)CSC1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HQRCBSXXHDWQKJ-UHFFFAOYSA-N CC(C)(C)C1=CC=CC=C1OCC(=O)NC1=CC=CC=C1[N+]([O-])=O spark 5.0 gram-negative +CCOWHEKJUXSQRW-UHFFFAOYSA-N CC(C)(C)C1=CC=CC=C1OCC(=O)NC1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +HIRLMQGJSFKEIZ-UHFFFAOYSA-N FC1=C(F)C=C(C=C1)C1=CC(N2N=CN=C2N1)C1=C(Cl)C=C(Cl)C=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +GXJGLQPTQPZELK-UHFFFAOYSA-N CN(C)C1=CC=C(C=C1)C1C=C(NC2=NC=NN12)C1=CC=C(F)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +RLPSEUOQZSTRPI-UHFFFAOYSA-N CC1=CC=CC(=C1)N1CCN(CC1)S(=O)(=O)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +HYGIXGPPMXYTSS-UHFFFAOYSA-N CCN(CC)C1=CC=C(NC(=O)C2=CC=C(C=C2)C(C)(C)C)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DLNVSFGVLRYPTP-UHFFFAOYSA-N O=C(NC1=CC=CC2=C1C=CC=C2)C1=CC2=C(O1)C=CC=C2 spark 5.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ICGLDNFIXLBXNV-UHFFFAOYSA-N COC1=CC=C(CCNC(=O)C2=CC3=C(O2)C=CC=C3)C=C1OC spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AFUUFMSNVMITCY-UHFFFAOYSA-N CC1=NN2C(C=C(NC2=N1)C1=CC=CS1)C1=CC=C(Br)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BFQKOOUXEDUCTH-UHFFFAOYSA-N FC1=CC=C(C=C1)C1CC(N2N=CN=C2N1)C1=CC=C(Cl)C=C1Cl spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +FYSAKWBWAQDJDE-UHFFFAOYSA-N BrC1=CC=C(NC(=O)C2=C(Br)C=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IDLSRDSIECGYON-UHFFFAOYSA-N CC1=C(C)C=C(NC(=O)C2=C(Br)C=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PNIOWOQYMNHBHJ-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)NC1=CC(Cl)=C(C)C=C1 spark 6.0 [] [] [] gram-negative +SIPODWDZCYJAAW-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)N1CCC(CC2=CC=CC=C2)CC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SRJQPDFYRJTJHV-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NC1=CC(Cl)=C(F)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +XBBCXMACXDIAPT-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)N1CCN(CC1)C1=CC=CC(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +AXNCKNJBQBJPCR-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NC1=CC(C)=C(C)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BCNOELQOESJJCH-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC(=C1)C(=O)NC1=CC=C(Br)C=C1 spark 6.0 gram-negative +QTCJTRZGGRBCEN-UHFFFAOYSA-N CC1=C(NS(=O)(=O)C2=C(Cl)C=CC(Cl)=C2)C=CC=C1Cl spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +HICPXMFCCURGLK-UHFFFAOYSA-N CC1=CC=C(NS(=O)(=O)C2=C(Cl)C=CC(Cl)=C2)C(C)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZXSLLJMVQPTDDM-UHFFFAOYSA-N [O-][N+](=O)C1=C(C=CC=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1 spark 5.0 gram-negative +KUXBJIXXVRBBIY-UHFFFAOYSA-N CC1=C(C)C=C(NC(=O)C2=C(C=CC=C2)[N+]([O-])=O)C=C1 spark 5.0 gram-negative +KYRACTJBDWNWFP-UHFFFAOYSA-N CC1=C(C=C(C=C1)C(=O)NC1=C(Cl)C=CC=C1)[N+]([O-])=O spark 5.0 gram-negative +VIQSGUZRECTJEM-UHFFFAOYSA-N CC1=CC=CC(NC(=O)C2=C(Cl)C=C(C=C2)[N+]([O-])=O)=C1 spark 5.0 gram-negative +PKYGRKOYTVJAGQ-UHFFFAOYSA-N COC1=C(C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=CC(Cl)=C1)[N+]([O-])=O spark 5.0 gram-negative +LHYFPSUHMFBOLM-UHFFFAOYSA-N CC1=C(C=CC=C1[N+]([O-])=O)C(=O)NC1=C(F)C=CC=C1 spark 5.0 gram-negative +GKAYWFLCSDQSJI-UHFFFAOYSA-N FC1=CC=C(C=C1)S(=O)(=O)NC1=CC(Cl)=CC(Cl)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SAEORURQKKGSBQ-UHFFFAOYSA-N FC1=CC=C(C=C1)S(=O)(=O)NC1=CC(Cl)=C(Cl)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UGWMDSAJIPMLMY-UHFFFAOYSA-N COC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +TYQCWVYXUZQCJI-UHFFFAOYSA-N CCCCC1=CC=C(NS(=O)(=O)C2=CC=C(OC)C=C2)C=C1 spark 5.0 [] [] [] gram-negative +WWOFYZRLHVKJCR-UHFFFAOYSA-N CCC(C)C1=CC=C(NS(=O)(=O)C2=CC=C(OC)C=C2)C=C1 spark 5.0 5.0 [] [] [] gram-positive +GXILMTRZYNSBTD-UHFFFAOYSA-N COC1=CC=C(C=C1)S(=O)(=O)NC1=CC(Cl)=C(Cl)C=C1 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +SJFQOWJAHKBZKQ-UHFFFAOYSA-N CCC1=CC=C(NS(=O)(=O)C2=CC=C(OC)C=C2)C=C1 spark 5.0 [] [] [] gram-negative +UTYRQPFZVAGFJY-UHFFFAOYSA-N COC1=CC=C(C=C1)S(=O)(=O)NC1=CC(C)=C(C)C=C1 spark 5.0 [] [] [] gram-negative +VRUKRPGVZMRSGZ-UHFFFAOYSA-N [O-][N+](=O)C1=C(Cl)C=CC(=C1)C(=O)N1CCCC2=C1C=CC=C2 spark 5.0 gram-negative +NXILMCJKLLFJES-UHFFFAOYSA-N [O-][N+](=O)C1=C(Cl)C=CC(=C1)C(=O)NC1CCCCC1 spark 5.0 gram-negative +DBOGQVVPSUGWNA-UHFFFAOYSA-N CCC(C)C1=CC=C(NC(=O)C2=C(Cl)C=C(C=C2)[N+]([O-])=O)C=C1 spark 6.0 gram-negative +GYIYHNSMEARCOA-UHFFFAOYSA-N [O-][N+](=O)C1=CC(C(=O)NC2=C(Cl)C=C(Cl)C=C2)=C(Cl)C=C1 spark 6.0 gram-negative +ZAOJWJAARUYTMA-UHFFFAOYSA-N OC1=C(SC2=C(O)C(=CC(Cl)=C2)[N+]([O-])=O)C=C(Cl)C=C1[N+]([O-])=O spark 6.0 7.0 gram-negative +RTCVXHVOOYCYNA-UHFFFAOYSA-N [O-][N+](=O)C1=CC(Cl)=C(OC2=CC=C(Cl)C=C2)C=C1 spark 6.0 gram-negative +AQGNCJAOPBBCDE-UHFFFAOYSA-N O=S(=O)(CNCC1=CC=CO1)C1=CC=C2C=CC=CC2=C1 spark 5.0 [] [] [] gram-negative +XANFSSUIZIYTAQ-UHFFFAOYSA-N [O-][N+](=O)C1=C(C=CC=C1)C(=O)NC1=CC(Cl)=CC=C1 spark 5.0 gram-negative +QNLGDOYJBSELOL-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC(=C1)C(=O)NC1=C(Cl)C(Cl)=CC=C1 spark 5.0 gram-negative +ATDFHULEMXNOSD-UHFFFAOYSA-N CCOC1=CC=C(NC(=O)C2=CC(=CC=C2)[N+]([O-])=O)C=C1 spark 5.0 gram-negative +PZZACBBPLIOFMI-UHFFFAOYSA-N CC1=CC=CC(NC(=O)C2=CC(=CC=C2)[N+]([O-])=O)=C1 spark 6.0 gram-negative +PLKPLRMLCSBJKV-UHFFFAOYSA-N CCCCNC(=O)C1=CC(=CC=C1)[N+]([O-])=O spark 5.0 gram-negative +IJHCZFAEEFQFRI-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C(=O)NC1=CC(Cl)=CC=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YOAXPZIHOQPROA-UHFFFAOYSA-N COC1=CC(NC(=O)C2=CC=C(C=C2)C(C)(C)C)=C(OC)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FTHOLCYKOSGGBQ-UHFFFAOYSA-N COC1=CC(OC)=C(NC(=O)C2=CC=C(C=C2)C(C)(C)C)C=C1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +KKEFLNWGAYUVRC-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C(=O)NC1=CC(Cl)=CC(Cl)=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +XSCJCQVXCVSKMU-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C(=O)NC1=C(Cl)C=CC(Cl)=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KEUNYFUIFGHDNH-UHFFFAOYSA-N CCCCN(CCCC)C(=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O spark 5.0 gram-negative +WZLPPEGBGRYQRC-UHFFFAOYSA-N CC1=C(C=C(C=C1)C(=O)NC1=CC=CC=C1)[N+]([O-])=O spark 5.0 gram-negative +JJVUWLLKMHNZHQ-YBFXNURJSA-N C\C(=N/OCC1=CC=C(Cl)C=C1)C1=CN=C(C)N=C1C spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JPHVUOJCXRKILP-UHFFFAOYSA-N CSC1=NC=C(Br)C(=N1)C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 ['Imidazole alkaloids', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-positive +UVPJZYURAAYYOG-UHFFFAOYSA-N CC1=NNC2=NC3=C(C=CC=C3)C(NC3=CC=C(O)C=C3)=C12 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UVVOTKPJEDRMFS-UHFFFAOYSA-N CC1=CC=C(NC(=O)CC2SC(=O)NC2=O)C=C1 spark 5.0 [] [] [] gram-positive +IPJWTSJMWTZDFW-UHFFFAOYSA-N NC1=C(C#N)C(C2=CC=C(S2)[N+]([O-])=O)C2=C(CCCC2=O)O1 spark 5.0 5.0 gram-positive +HQHZELYQCWRVSN-UHFFFAOYSA-N BrC1=CC2=C(OC(=N)C=C2NC(=O)C2=CC=NC=C2)C(Br)=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XQKGHTCAMDFFJF-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)CSC1=NN=C(O1)C1=CC=C(F)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JCNILCWJMIEUFZ-UHFFFAOYSA-N OC(CSC1=NN=C(O1)C1=CC=C(C=C1)[N+]([O-])=O)C1=CC=C(F)C=C1 spark 5.0 gram-negative +PYTUPLUCIVGPHL-UHFFFAOYSA-N NC1=C(C#N)C(CCC2CCCCC2)C(C#N)=C(N)S1 spark 5.0 gram-positive +LAQAENADPYABIU-UHFFFAOYSA-N OC(CNCC1CCCO1)CN1C2=C(C=C(Br)C=C2)C2=C1C=CC(Br)=C2 spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HEIFTNPSFCJVGE-UHFFFAOYSA-N CN(C(=O)C1=NC(=NC=C1Cl)S(C)(=O)=O)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +PUCHOSYCPMJNBS-UHFFFAOYSA-N CC(C)OC1=CC=C(C2=NNC(C)=C2OC2=CC=CC=C2)C(O)=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +JHVHAIVKQSTEDZ-UHFFFAOYSA-N SC1=NN=C(N1C1CCCCC1)C1=C(Cl)C=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-positive +RJAOHPNWMLFYSQ-MDWZMJQESA-N CC1=CC=C(O1)\C=C(/C#N)C1=NC(=CS1)C1=CC=C(Cl)C=C1 spark 6.0 gram-negative +PCZLZQDWRNUXOW-UHFFFAOYSA-N CCCOC1=CC=C(C2=NNC(C)=C2OC2=CC=CC=C2)C(O)=C1 spark 5.0 5.0 [] [] [] gram-positive +PFVBCRHKISLJPE-UHFFFAOYSA-N COC1=CC2=[N+]([O-])C(=C(N)[N+]([O-])=C2C=C1)C1=C(Cl)C=CC=C1 spark 5.0 gram-negative +BOKOSSRNHOEIMS-UHFFFAOYSA-N COC1=CC2=[N+]([O-])C(=C(N)[N+]([O-])=C2C=C1)C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +CJOVSJRMDUMRKK-UHFFFAOYSA-N CC(=O)C1=C(C)OC2C1C(=O)C1=C(C=CC=C1)C2=O spark 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-negative +DZSPSYZNVFVKCC-UHFFFAOYSA-N CC1=C(C)C=C2C(=C1)[N+]([O-])=C(N)C(C1=C(Cl)C=CC=C1Cl)=[N+]2[O-] spark 6.0 gram-negative +DQANXXZRQJTTID-XMHGGMMESA-N COC1=C(OC)C=C(\C=N\OCCCC2=CC=CC=C2)C=C1 spark 5.0 [] [] [] gram-negative +WSMVLBJNUJCZNZ-UHFFFAOYSA-N NC1=[N+]([O-])C2=C(C=C(C=O)C=C2)[N+]([O-])=C1C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +FRMSDFFCNZBNLD-UHFFFAOYSA-N [O-][N+](=O)C1=CSC(NC2=CC(=O)C(=O)C3=C2C=CC=C3)=N1 spark 5.0 gram-positive +CSOZZEDPKBFLCX-UHFFFAOYSA-N O=C1C2=C(N=C(CC#N)S2)C(=O)C2=C1C=CC=C2 spark 5.0 gram-negative +MRYXFOXYTNRDJU-UHFFFAOYSA-N C(N1N=CC2=C1N=CN=C2N1CCN(CC1)C1=CC=CC=N1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YUXASIZIQPQVIG-UHFFFAOYSA-N CC1=CC(C)=C(OCC(=O)NC2=C(C)C=CC=C2C)C(C)=C1 spark 5.0 ['Cadinane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +CWVVIMKHHXXONM-UHFFFAOYSA-N COC1=CC=C(OC)C(NC(=O)COC2=C(C)C=C(C)C=C2C)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JYEADRPBCNYOPB-UHFFFAOYSA-N COC1=CC=C(NC(=O)COC2=C(C)C=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +TUHAJFGLYGWUBF-UHFFFAOYSA-N CC(=O)C1=CC=CC(NC(=O)COC2=C(C)C=CC=C2)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FCYMXIXGFAMKKU-UHFFFAOYSA-N CC(=O)C1=CC=CC=C1NC(=O)NC1=CC(Cl)=C(Cl)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MURVXIOQTMQZBY-UHFFFAOYSA-N CC(=O)C1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LAKSASARLXGJSN-UHFFFAOYSA-N CC1=CC=CC(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)=N1 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +XNNWOCCAFBMUBL-UHFFFAOYSA-N CC1=CC(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)=NC=C1 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +YJZIPTRRNVTIKI-UHFFFAOYSA-N ClC1=CC=C(CNC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +HBJHZLQRDYRFQY-BSTPEVQJSA-N CCN1C(=S)S\C(=C(\CC)/C=C2/SC3=C(C=C(OC)C=C3)N2CC)C1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +WUFYPVNMKFIBPM-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C(=O)CC(N2CCC(C)CC2)C1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +WEVWLZGTBRBACK-UHFFFAOYSA-N CN1C(=NC2=C1C=CC=C2)C(C#N)C(=O)C1=C(Cl)C=NC(=N1)S(C)(=O)=O spark 5.0 gram-negative +PQSHNQXRAHWTQX-UHFFFAOYSA-N CC1=C(NC(=O)C2=C(Cl)C=NC(=N2)S(C)(=O)=O)C=CC=C1 spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +UXEDWAWAWJTDCB-UHFFFAOYSA-N FC1=CC=C(C=C1)S(=O)(=O)N1CCCC2=C1C=CC=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +GCTBOIHKNFXLGT-UHFFFAOYSA-N CC1=CC=C(SC2=C(N=C3N=CC=CN23)C2=CC=CC=C2)C=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +RPXJSZKQTKJXBU-UHFFFAOYSA-N CCCC1=CC(C2=NNC=C2C2=CC3=C(OCO3)C=C2)=C(O)C=C1O spark 5.0 [] [] ['Alkaloids'] gram-negative +QOCJAPXEVJGPNY-UHFFFAOYSA-N CC1=NN2C=C(C=NC2=C1Br)[N+]([O-])=O spark 5.0 gram-negative +OFUSUYFICBTORD-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC=C1CC1S\C(NC1=O)=N\C1=CC=CC=C1 spark 6.0 gram-negative +QAKVVOWIJMHMFM-UHFFFAOYSA-N CC1=C(C(=O)NC2=CC(Br)=CC=C2)C(=NO1)C1=C(Cl)C=CC=C1 spark 5.0 [] [] [] gram-negative +KITYVMPOBQVALD-UHFFFAOYSA-N ClC1=CC=C(CC2=CN=C(NC(=O)C3=CC=CO3)S2)C=C1 spark 5.0 [] [] [] gram-negative +KDARYXSKPCAXJL-UHFFFAOYSA-N [O-][N+]1=C(C(=NO1)C1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 gram-negative +YRYMLTSEHHHZBP-UHFFFAOYSA-N CC(CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=C(C)C=C1 spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +UDFQVEJRCGYIPA-UHFFFAOYSA-N ClC1=C(SC2=C1C=CC(Cl)=C2)C(=O)N1CCOCC1 spark 5.0 [] [] [] gram-negative +QLXSKISOUXDVMK-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(CSC(=S)NC2CCS(=O)(=O)C2)C=C1 spark 5.0 gram-negative +BJJHYSQCFJTERX-UHFFFAOYSA-N N#CC1=C(NC2=N\C(=N/C3=C(C#N)C4=C(CCCC4)S3)C3=C2C=CC=C3)SC2=C1CCCC2 spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +FASKTSYODKKWEU-CXUHLZMHSA-N [O-][N+](=O)C1=CC(=CC=C1)C1=CC=C(O1)\C=N\C1CCS(=O)(=O)C1 spark 5.0 gram-negative +WXPHQFQCOBBPIO-UHFFFAOYSA-N ClC1=C(SC2=C1C=CC=C2)C(=O)NCC1CCCO1 spark 5.0 [] [] ['Polyketides'] gram-negative +HIJGKMLIDCAGSC-UHFFFAOYSA-N CC1=CC=C(CN2C=NC3=C(C=CC(Cl)=C3)C2=O)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +XHGQRBTWNAWRFY-UHFFFAOYSA-N COC1=NC(C)=NC(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)=N1 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +DCVHVFBESVJSBX-JYRVWZFOSA-N ClC1=CC=C(C=C1)C(=C/C1=CC=CN=C1)\C#N spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CQDHSRVZYTXLFP-UHFFFAOYSA-N COC1=CC=CC(=C1)C1C(C#N)=C(N)SC(N)=C1C#N spark 5.0 5.0 gram-positive +RNYMECOMQAOMKH-UHFFFAOYSA-N BrC1=CC=C(C=C1)C1=CC(N2N=CN=C2N1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +RGNOSZJCKGNNKE-UHFFFAOYSA-N CC1=CC2=C(C=C1)N=C(O2)C1=CC(N)=C(C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JFEXVVWEDRVVDN-UHFFFAOYSA-N CCOC1=CC=CC=C1NC(=O)C1=CC(Cl)=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UKBCLRHOKUDYEY-UHFFFAOYSA-N COC1=C(NC(=O)C2=CC=C(C=C2)C(C)(C)C)C=CC=C1 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CRGCOLKLQRSHFY-UHFFFAOYSA-N CC(NC(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +JYPRNHSXNAXVCW-UHFFFAOYSA-N FC1=CC=CC=C1C(=O)NCCC1=CC=C(Cl)C=C1 spark 5.0 [] [] [] gram-negative +RBPWPEOVTKDSLP-UHFFFAOYSA-N FC1=CC=CC=C1C(=O)NC1=CC=CC=C1C(=O)C1=CC=CC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +OZKAFRPZFRYKJQ-UHFFFAOYSA-N O=C(COC1=CC=CC=C1)NC12CC3CC(CC(C3)C1)C2 spark 5.0 [] [] [] gram-negative +RGGNSZGCMKIYCB-UHFFFAOYSA-N CC1=CC(NC(=O)COC2=CC=CC=C2)=CC=C1Br spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YDMCWSFCZQIDSC-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(O)=CC2=C1OC(=O)S2 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OQNFGUGJYRQEJL-KPKJPENVSA-N O\N=C\C1=CC=C(O1)C1=CC(=CC=C1)[N+]([O-])=O spark 5.0 gram-negative +VBHJUUAUIGGAPS-UHFFFAOYSA-N BrC1=CC=C(C=C1)C1=CSC(CC#N)=N1 spark 5.0 gram-negative +GVEYPJAUIPUSIP-UHFFFAOYSA-N CCOC(=S)SCCON1C(=O)C2=C(C=CC=C2)C1=O spark 5.0 [] [] ['Alkaloids'] gram-positive +UEHJPRSQPKQLIT-UHFFFAOYSA-N NC1CC2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2 spark 5.0 [] [] [] gram-negative +FGMBBDANLQEMGL-UHFFFAOYSA-N CC(=O)C1=CC2=C(S1)SCC1=C(C=CC=C1)C2=O spark 5.0 [] [] [] gram-negative +DWDVWFVHCUXZPF-FOCLMDBBSA-N CC(C)C\C(=N/O)C1=CC2=C(CCCC2)C=C1 spark 5.0 [] [] ['Alkaloids', 'Terpenoids'] gram-positive +IJUSZJQRHYHJSJ-MSUUIHNZSA-N CC(C)C(=N\O)\C1=CC=C(C=C1)C1CCCCC1 spark 6.0 [] [] [] gram-negative +BCLCHSXBHOGXHA-UHFFFAOYSA-N CSC1=NC=CC(NNC(=S)NC(C)C=C)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +AHWRSUHLXJOUDZ-UHFFFAOYSA-N COC1=CC(=C(C#N)C(OC)=C1OC)[N+]([O-])=O spark 5.0 gram-negative +HVRLRDFPQMPWLH-UHFFFAOYSA-N C=CCNC(=S)NNC(=S)N1CCCCC1 spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +MIBZNPZOTLJDGX-UHFFFAOYSA-N C=CCNC(=S)NNC(=S)N1CCCCCC1 spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +FXUYJDFQQWTGLF-UHFFFAOYSA-N COCCCNC(=O)C1=C(Cl)C2=C(S1)C=C(Cl)C=C2 spark 5.0 [] [] [] gram-negative +FGOKSSSUDWZUIO-UHFFFAOYSA-N BrC1=CC=C(C=C1)C1=CN2CCCC2=N1 spark 5.0 [] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FBZDMQZHMSSGDZ-UHFFFAOYSA-N OC(CSC1=NN=C(S1)C1=CC=C(C=C1)[N+]([O-])=O)C1=CC=C(F)C=C1 spark 5.0 gram-negative +SSVRNLGXVMCWIV-UHFFFAOYSA-N CC(=O)N1C(SCC(=O)C2=CC=CC=C2)=NC2=C1C=CC(C)=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +BQDCKOKCZWXMOX-UHFFFAOYSA-N OC(CSC1=NN=C(O1)C1=CC=C(C=C1)[N+]([O-])=O)C1=CC=C(Br)C=C1 spark 5.0 gram-negative +ZTIYMMCXOQLQED-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)S(=O)N1CCOCC1 spark 6.0 gram-negative +YHWNGRNKSPDOCW-QINSGFPZSA-N O\C(=C(\C#N)C1=NC2=C(S1)C=CC=C2)C1=CC=C(F)C=C1 spark 5.0 5.0 gram-positive +HDQKRYLVTXELSX-UHFFFAOYSA-N BrC1=CC2=C(C=C1)N(CC=C)C(=O)S2 spark 5.0 [] [] [] gram-negative +HLCVCZOZWLGJHG-UHFFFAOYSA-N CC(C)=CCSC1=NC2=C(S1)C=C(N)C=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +VXVTVIBHOKJWBR-UHFFFAOYSA-N NC1=CC2=C(C=C1)N=C(SCC(O)=O)S2 spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +HQUDGIMWLFCIMS-UHFFFAOYSA-N CC(C)OC(=O)N1C(=S)SC2=C1C=CC=C2 spark 5.0 [] [] [] gram-negative +AVSAJDURHACMJY-UHFFFAOYSA-N CC1=CC=C(S1)C1C2=C(OC(N)=C1C#N)C1=C(C=CC=C1)C=C2 spark 5.0 gram-negative +DCOLWWDLRGBGJT-UKTHLTGXSA-N CC1=CC=C(\C=C(/C#N)C2=CC=CS2)C=C1 spark 5.0 gram-negative +DXPOLWRNMPEHFK-YRNVUSSQSA-N CC1=C(C)C=C(O1)\C=C(/C#N)C1=CC=CS1 spark 5.0 gram-negative +UDUBDLGRYWWXNS-WYMLVPIESA-N CCCCSC\C(=N/O)C1=C(O)C=CC(C)=C1 spark 5.0 5.0 [] [] [] gram-positive +MMLNVNYMRCGVAP-UHFFFAOYSA-N [O-][N+](=O)C1=CC(Br)=C(OC2=CC=C(Br)C=C2)C=C1 spark 6.0 gram-negative +LAYHITMMIZLYGA-UHFFFAOYSA-N NNC(=O)COC1=CC=C(OC2=C(Cl)C=C(Cl)C=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DUKDDGSDWJIMFJ-UHFFFAOYSA-O COC1=C(C=C(CN2C=C[NH+]=C2)C=C1)C(C)(C)C spark 5.0 gram-negative +IRHAPSPEGVYEQW-FBMGVBCBSA-N O\N=C(/C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2C=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XMQUTIMDPCVAAQ-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=NN=C(S1)C1=CC=C(O)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VVLHRHWDJMYYMI-UHFFFAOYSA-N CC1=CC=C(NC(=O)COC2=CC=CC=C2)C=C1C spark 5.0 [] ['Small peptides'] ['Shikimates and Phenylpropanoids'] gram-negative +ZONNVJGZQKZEGK-UHFFFAOYSA-N CC(=O)C1=CC=CC(NC(=O)C2=C(Cl)C=CC=C2)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MKUDVDNZANIVDJ-UHFFFAOYSA-N FC1=CC=CC(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)=C1 spark 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +IRCJZQBVDJIUMD-UHFFFAOYSA-N CC1=NN=C(S1)N1C(C(C(=O)C2=CC=CO2)=C(O)C1=O)C1=CC=C(C=C1)C(C)(C)C spark 5.0 [] [] [] gram-positive +REFFWAMCUXXBQQ-UHFFFAOYSA-N FC1=CC=CC(CSC2=NN=C(SCC3=CC=CC=C3)S2)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PWRPMKXUYCPZEC-UHFFFAOYSA-N CCOCCN1C(SC)=NC2=C1C(=O)NC(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +BBBVLTNMOQHHCR-UHFFFAOYSA-N CC1=NC2=C(OC3=NC=NC4=C3C3=C(CCCCC3)S4)C=CC=C2C=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KWQZLBUKSHADSU-UHFFFAOYSA-N NNC1=NC=NC2=C1C(=CS2)C1=CC=C(Br)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-positive +JMGQMYDFAYVXLK-UHFFFAOYSA-N NN1C=NC2=C(C(=CS2)C2=CC=C(C=C2)C2=CC=CC=C2)C1=O spark 5.0 [] [] [] gram-negative +CJJNGCVEGIJBGG-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CSC2=C1C(=NC=N2)N1CCN(CC2=CC3=C(OCO3)C=C2)CC1 spark 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +FYYIVMBULWGHIN-UHFFFAOYSA-N OC1=CC=C2C=CC=CC2=C1SC1=NN=NN1C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +CTDBJTQIJGJLMN-UHFFFAOYSA-N COC1=CC=CC=C1N1CCN(CC1)C1=NC(C)=NC2=C1C1=C(CCC1)S2 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZDAJGUKMOJNSHU-UHFFFAOYSA-N CC1=NC2=C(C=C(S2)C2=CC=CC=C2)C(NN)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KSRQCNPEQATFPF-UHFFFAOYSA-N CC1=NC2=C(C3=C(CCC3)S2)C(SC2=CC=CC3=C2C=CC=C3)=N1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VWSFKHFDPRSPLA-UHFFFAOYSA-N CC1=NC2=C(C3=C(CCC3)S2)C(NCC2=CC=CO2)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZGVGNLZJVNDGNL-UHFFFAOYSA-N CN(C)CCCNC1=NC(=NC2=C1C=C(S2)C1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +YKADQZBLEZCFSF-UHFFFAOYSA-N COC1=CC(OCCSC2=NN=C3SC4=C(C=CC=C4)N23)=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +QFALSTLBBIMCIJ-UHFFFAOYSA-N FC1=CC=C(CSC2=NN=C3SC4=C(C=CC=C4)N23)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BAYOCSGYZMWDJZ-UHFFFAOYSA-N BrC1=CC=C(C=C1)C1=CSC2=C1C(NCCC1=CC3=C(OCCO3)C=C1)=NC=N2 spark 6.0 [] [] [] gram-negative +KNFQWNINTLAUSD-UHFFFAOYSA-N CCC1=NC2=C(C3=C(CCC3)S2)C(NN)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZDHGJHRONIXYAM-UHFFFAOYSA-N C=CCN1C(=S)NC2=C(C3=C(CCCC3)S2)C1=O spark 5.0 [] [] ['Alkaloids'] gram-positive +YCVBUYMWSKRORW-UHFFFAOYSA-N C(CSC1=NN=NN1C1=CC=CC=C1)OC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SXAPJUYHBRCTOQ-UHFFFAOYSA-N CC1=CC2=NN=C(SCC3=CC=CC=C3)N2C2=C1C=CC=C2 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LBVRQUGGGDMHQQ-UHFFFAOYSA-N CC1=C(C)C=C(C=C1)C1=CSC2=C1C(=O)N(CC=C)C(=S)N2 spark 5.0 [] [] [] gram-negative +VBSIPHIHTFVZBU-UHFFFAOYSA-N CC1=NC2=C(C3=C(CCC3)S2)C(=N1)N1CCN(CC1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FDCXRUNDCJPKBD-UHFFFAOYSA-N FC1=CC=C(C=C1)C1=CSC2=C1C(=O)N(CC=C)C(=S)N2 spark 5.0 [] [] ['Alkaloids'] gram-negative +WUHKMFYTRVQVAD-UHFFFAOYSA-N CNC1=NC2=C(N1CC1=CC=C(F)C=C1)C(=O)N(C)C(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +DWPLOKFADULHGD-UHFFFAOYSA-N CC1=CC=CN=C1NC(=O)NC1=CC(Cl)=C(Cl)C=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +HZYRUEUURIMJRI-UHFFFAOYSA-N CCCCC1=CC=C(NC(=O)C2=CC=CS2)C=C1 spark 6.0 [] [] [] gram-negative +VGVHJESBFMWXJF-UHFFFAOYSA-N CCC1=CC=C(NC(=O)C2=CC=CS2)C=C1 spark 5.0 [] [] [] gram-negative +OTBQRAAYLXSZPI-UHFFFAOYSA-N FC1=CC=C(C=C1)C(=O)C1=CN=C2SC=CN12 spark 5.0 [] [] ['Alkaloids'] gram-negative +COVDCKITNZXFTI-UHFFFAOYSA-N CC1=NC2=C(C3=C(CCC3)S2)C(NCCC2=CC3=C(OCO3)C=C2)=N1 spark 7.0 [] [] ['Alkaloids'] gram-negative +XYYYNNUHVLNEHB-UHFFFAOYSA-N CC1=NC2=C(C3=C(CCC3)S2)C(NCCC2=CC3=C(OCCO3)C=C2)=N1 spark 5.0 7.0 [] [] [] gram-negative +IKKKXTFQSXEZGI-UHFFFAOYSA-N CC1=CC=C(C=C1)C1=CSC2=C1C(=NC=N2)N1CCOCC1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +MRFVZYJWFRGYJH-UHFFFAOYSA-N FC1=CC=C(C=C1)C1=CSC2=C1C(NCCC1=CC3=C(OCO3)C=C1)=NC=N2 spark 7.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +BTHZJKWXBYSEBP-UHFFFAOYSA-N CC(=O)CSC1=NC(C)=NC2=C1C1=C(CCC1)S2 spark 5.0 [] [] [] gram-negative +RZRDIQDWBUHDGK-UHFFFAOYSA-N BrC1=CC=C(C=C1)C1=CSC2=C1C(NCC1=CC=CN=C1)=NC=N2 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QGXCQVPYDIQUQR-UHFFFAOYSA-N CC1=NC2=C(C3=C(CCC3)S2)C(OC2=CC=CC3=C2C=CC=C3)=N1 spark 6.0 [] [] [] gram-negative +YMLJQKCXSXIIDP-UHFFFAOYSA-N CC(C)C1=CC=C(C=C1)C1=CSC2=C1C(=O)N(N)C=N2 spark 5.0 [] [] [] gram-negative +HTBWNPLJSBWHFI-UHFFFAOYSA-N CC1CCN(CC1)C1=NC(C)=NC2=C1C=C(S2)C1=CC=CC=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IKPPJVHCYRZSIW-UHFFFAOYSA-N S1C=C(C2=C1N=CN=C2N1N=NC2=C1C=CC=C2)C1=CC=CC=C1 spark 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QUDYYOJTVZEYCE-UHFFFAOYSA-N FC1=CC=C(NC2=NC=NC3=C2C(=CS3)C2=CC=CC=C2)C=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +YWARGPVRQWFCNT-QXMHVHEDSA-N CCCCN1C(=O)\C(=C2/SC(=S)NC2=O)C2=C1C=CC=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +UZNLPMJONFGCJH-UHFFFAOYSA-N ClC1=C(SC2=C1C=CC=C2)C(=O)NCC1=CC=CO1 spark 5.0 [] [] [] gram-negative +DBBMCLQNGNTUGK-UHFFFAOYSA-N CCCC1=CC=C(OC2=C(C)NN=C2C2=C(O)C=C(O)C=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FITWZDILIGSMJL-UHFFFAOYSA-N CC1=CC(C)=C(C=C1)C1=CN2C=C(Cl)C=CC2=N1 spark 5.0 [] [] [] gram-negative +KGLVKZKEMQNUEJ-UHFFFAOYSA-N CC1=CC=C(C=C1)C1=CN=C2CCCCCN12 spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +JAGDONVYCBJONL-UHFFFAOYSA-N COC1=CC=C(C2=NNC=C2OC2=CC=C(F)C=C2)C(O)=C1 spark 5.0 5.0 [] [] [] gram-positive +QVPYIGCAJUDKGO-UHFFFAOYSA-N CC1=NNC2=C1C(C1=CC=C(O1)C1=C(Cl)C=C(Cl)C=C1Cl)C(C#N)=C(N)O2 spark 5.0 gram-positive +QGTQPTZBBLHLBV-UHFFFAOYSA-N SC1=NN=C(N1C1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RRUXHUBDNMGCRJ-UHFFFAOYSA-N CC(C)CSC1=NC2=C(N1CC=C)C(=O)N(C)C(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NUDRMKKGWQNSKK-UHFFFAOYSA-N CCN(CC)C1=NC2=C(N1C(C)C)C(=O)N(C)C(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +LFRSXDGHIJDMEG-UHFFFAOYSA-N CCC(C)NC1=NC2=C(N1C(C)C)C(=O)N(C)C(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +DRPQQKNUBPGSKL-UHFFFAOYSA-N CC(C)N1C(=NC2=C1C(=O)N(C)C(=O)N2C)N1CCCC1 spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +KDMCSDOMJQPHMU-UHFFFAOYSA-N CCNC1=NC2=C(N1C(C)C)C(=O)N(C)C(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +RGAMYIIPBGRRCY-UHFFFAOYSA-N CCNC1=NC2=C(N1CCC1=CC=CC=C1)C(=O)N(C)C(=O)N2C spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +UQPUQWXGZKBICU-UHFFFAOYSA-N [O-][N+](=O)C1=NNC(=C1)C(=O)NC1=C(C#N)C2=C(CCCCC2)S1 spark 5.0 gram-positive +JHGHDPQCECPDSV-OQLLNIDSSA-N CCOC1=CC(\C=N\OCC2=CC=CO2)=CC=C1O spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JBAQNCIQGHTHGK-UHFFFAOYSA-N BrC1=CC2=C(NC=C2)C(Br)=C1 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XLUUAOKSTRHPIZ-UHFFFAOYSA-N BrC1=CC(NC2=NC=CC3=C2C=CC=C3)=CC=C1 spark 6.0 [] [] [] gram-negative +KYGRTGXGGTXHAN-UHFFFAOYSA-N BrC1=CC2=C(NC=C2C=C(C#N)C#N)C(Br)=C1 spark 5.0 gram-negative +CPDWKTTVTJKXSU-UHFFFAOYSA-N OC(=O)C1=CC=C(NCC2=CC=C(OCC=C)C(Cl)=C2)C=C1 spark 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +GJCKWDWAKWDOHX-UHFFFAOYSA-N NC1=[N+]([O-])C2=C(C=C(C=O)C=C2)[N+]([O-])=C1C1=CC=CC(Cl)=C1 spark 6.0 gram-negative +MRGJCOYHWKNGKV-UHFFFAOYSA-N ClC1=CC=C(NC2=CC(=O)C(=O)C3=C2C=CC=C3)C(Cl)=C1 spark 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +ZJYOWIHKEJINCK-UHFFFAOYSA-N ClC1=CC(NC2=CC(=O)C(=O)C3=C2C=CC=C3)=C(Cl)C=C1 spark 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +FNZZPCAWPOFRFB-UHFFFAOYSA-N S=C1SC2=C(C=CC=C2)N1CN1CCCC1 spark 5.0 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +UVQKVILNFYRRHD-UHFFFAOYSA-N COC1=CC(NC2=NC3=C(S2)C=CC=C3)=C(OC)C=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WTOWHTGNKWZOIK-UHFFFAOYSA-N OC1=C(C2=C(OC(=O)S2)C=C1)C1=CC=C(Br)C=C1 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +JAJDCKJVJPINNW-UHFFFAOYSA-N ClC1=C(N=C2C=CC=CN12)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YHYBLEVOJLQXHP-UHFFFAOYSA-N NC1=NC(=C(NC(=O)C2=CC=CC=C2)S1)C1=CC=CS1 spark 5.0 [] [] [] gram-positive +MBKHHQCWPKMAPD-SEYXRHQNSA-N O=C1NC2=C(C=CC=C2)\C1=C1\SC(=NC1=O)N1CCCCC1 spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +XTLNLVPHCZXVRM-YDZHTSKRSA-N CC1=CC=C(C)C(=C1)C1=NN(C=C1\C=N\C1CCS(=O)(=O)C1)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +ZZRYYUIYFIHXRV-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C1N(C2=NN=CS2)C(=O)C(O)=C1C(=O)C1=CC=CS1 spark 5.0 [] [] [] gram-negative +ODUCLVRKXPWZOR-UHFFFAOYSA-N NC1=C(C#N)C(C2=CC3=C(OCO3)C=C2)C(C#N)=C(N)S1 spark 5.0 gram-negative +OUUHFKCLPVNXFY-UHFFFAOYSA-N CC1=CC(C)=NC(NC(=N)NC2=CC=C(Br)C=C2)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +NIETYRKCBXTNLH-UHFFFAOYSA-N COC1=CC2=C(C=C1)C(=O)C(OC1=CC=C(Cl)C=C1)=CO2 spark 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +PHVCTCMUHCZPPA-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1=NNC=C1OC1=CC=C(Cl)C=C1 spark 5.0 [] [] [] gram-negative +JMPNPXAKVNKGGT-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1=NNC=C1OC1=CC=C(Cl)C=C1 spark 5.0 5.0 [] [] [] gram-positive +XWADWNGGJGEVNY-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(=O)C(OC1=CN(N=C1)C1=CC=CC=C1)=CO2 spark 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +FUWMDHCRZGSWNB-UHFFFAOYSA-N ClC1=CC=C(NC2=NC3=C(CCCC3)C(NC3=CC=C(Cl)C=C3)=N2)C=C1 spark 6.0 [] [] ['Alkaloids'] gram-positive +KSTKYFGYUFHICC-UHFFFAOYSA-N OC1=CC(=NN1C1=NC2=C(S1)C=CC=C2)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +FPPJMGNUIUSZEY-UHFFFAOYSA-N ClC1=CC=C(OCC(=O)NCC=C)C(Cl)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LCSJIELLQPDAGL-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=CC(OC2=CC=CC=C2)=C1)[N+]([O-])=O spark 6.0 gram-negative +NUKBENSPNOJUCI-UHFFFAOYSA-N CC(=O)NC1=CC=C(OCC2=C(C)C=C(C)C=C2C)C=C1[N+]([O-])=O spark 5.0 gram-negative +ZYEYLWRPPFJCQZ-UHFFFAOYSA-N CC1=CC(=CC=C1)C(=O)NC1=C(O)C=C(C=C1)[N+]([O-])=O spark 5.5 gram-negative +ABGIIXRNMHUKII-FLIBITNWSA-N ClC1=CC=C(\C=C/C(=O)C2=CC=CC=C2)C=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XOXHFTRNLSWEPZ-DUXPYHPUSA-N CC1CC2=CC(=CC=C2O1)C(=O)\C=C\C1=COC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ADWSDEUNFBPVQU-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C1=CC=CO1 spark 6.0 [] [] [] gram-negative +RSBPOYAJCVXJON-FJKKJUCGSA-N CC(=O)OC1CCC2(C)C3CCC4(C)C(CC[C@@]4(O)C=C)C3C[C@H]3O[C@@]23C1 spark 5.0 ['Pregnane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +MIFROLHYXJWIOL-UHFFFAOYSA-N CC(=O)OCCC(O)C1=CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O spark 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +APJXGMDIPBKHTG-UHFFFAOYSA-N CCOC1=CC=C(C=C1OCC)C(=O)C1=CC=C(C)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ODJXPHWGRAPWOE-CSKARUKUSA-N O=C(\C=C\C1=CC=CC=C1)C1=CC=C2OCCCCOC2=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LCDFVAQNPVHEHP-UHFFFAOYSA-N CN1C(CSCC2=CC=CC=C2)=C(C#N)C2=C1C=CC=C2 spark 5.0 gram-negative +QLCLKEPRVBUJHX-UHFFFAOYSA-N CC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +HHMUJCRASAIBQC-UHFFFAOYSA-N CN(C)CC1=CC2=C(C=C1O)C(C)=CC(C)(C)N2 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WZEZDDJKYOQYEB-UHFFFAOYSA-N FC1=CC=CC=C1C(=O)OC1=C2C=CC=NC2=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-positive +FLISEWFDRZNEBX-UHFFFAOYSA-N OC1=CC=C(Br)C=C1N1C(=O)C2=C(C=CC=C2)C1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +FRIHAKUXKKBRGH-UHFFFAOYSA-N O=C(NC1=CC=CC=C1)C(=S)N1CCOCC1 spark 5.0 [] [] [] gram-negative +VTJYHDLETYDCAM-UHFFFAOYSA-N O=C(CSC1=NC2=CC=CC=C2O1)NC1=CC=CC=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JGBQFJHYGXREKU-UHFFFAOYSA-N CN1CCC2=NC(SCC(=O)OCC3=CC=CC=C3)=C(C#N)C(C3=CC=CS3)=C2C1 spark 5.0 gram-negative +FMZMLWHVRKHFEL-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)C1=C(NC2C2=C(O)C(=CC(Br)=C2)[N+]([O-])=O)C=CC2=C1C=CC=C2 spark 5.0 gram-positive +TYWZYBHHSGGSHB-KPKJPENVSA-N [O-][N+](=O)C1=CC(\C=C2/C(=O)NN(C2=O)C2=CC=C(Cl)C(Cl)=C2)=CC=C1 spark 5.0 5.0 gram-positive +BQANPMUTMJOPQT-UHFFFAOYSA-N FC(F)C(F)(F)COC(=O)CCCC(=O)NC1=C2C=CC=CC2=CC=C1 spark 5.0 [] [] [] gram-positive +CYENRNQHWAZBOJ-UHFFFAOYSA-N ClC1=CC=C(S1)C(=O)N1CCC2=C1C=CC=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +WTVYEXHJSWJBRT-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(NNC(=O)C2=CC=C(Br)C=C2)C=C1 spark 5.0 gram-negative +GDHSLSJRVQYLHZ-UHFFFAOYSA-N CCOC1=CC=C(NC(=O)C2=CC=CN=C2)C(=C1)[N+]([O-])=O spark 5.0 gram-negative +BGFDDSLQPRDLDE-YFHOEESVSA-N OC(=O)CCN1C(=S)S\C(=C/C2=CC=C(C=C2)[N+]([O-])=O)C1=O spark 5.0 gram-negative +PNNXLYVXQWUPMD-UHFFFAOYSA-N OC(=O)C1=C(NC(=O)NC2=CC=CC=C2)SN=N1 spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OGCVGDICTLSPMO-UHFFFAOYSA-N CC1=CC=C(NC(=O)C2=CC3=C(OCO3)C=C2)C=C1Cl spark 6.0 [] [] [] gram-negative +ACRJYJHXXHYAJP-UHFFFAOYSA-N CC1=C(C)C(C(N)=O)=C(NC(=O)C2=CC=CO2)S1 spark 5.0 [] [] ['Alkaloids'] gram-negative +RKZWOCAAXGBQBN-UHFFFAOYSA-N ClC1=CC(C2=CC=C(O2)C=O)=C(Cl)C=C1 spark 5.0 [] [] [] gram-negative +QRTAOOSYSVHQGT-UHFFFAOYSA-N BrC1=CC=C(C=C1)C1=CC=C(O1)C=O spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PMEGAOJOWAZQLA-UHFFFAOYSA-N CC(C)OC(=O)C1=C(N)SC2=C1CCC(C)C2 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RCEZSSSRORSGPX-UHFFFAOYSA-N ON1C2=C(CCCC2)C2=C1C=CC1=NON=C21 spark 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZKWPUPUWXISMAA-UHFFFAOYSA-N O=C(CSC1=CC=CC2=CC=CN=C12)NCC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +PIOXPCGTWGQIDL-UHFFFAOYSA-N ClC1=C(CSC2=C3N=CC=CC3=CC=C2)C=CC=C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZLGGGMDXWFKUAS-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC=C1C1=NNC(SCC2=C(Cl)C=CC=C2)=N1 spark 5.0 gram-negative +GMSZPEPWRJPGTJ-UHFFFAOYSA-N ClC1=CC=CC=C1CSC1=NC2=C(O1)C=CC=C2 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OHYREVQBEJUKPV-UHFFFAOYSA-N ClC1=CC=CC=C1CSC1=NN=NN1C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MGPGSNBDSRRSTC-UHFFFAOYSA-N OCCN1CCN(CC1)C1=CC(NCCOC2=CC=CC=C2)=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +OUBASSILAJEGSK-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1=CC=C(O1)C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +ZWPBQOIMHMGXCP-UHFFFAOYSA-N NC1=C(C#N)C(C2=CC=C(O2)C2=CC=C(C=C2)[N+]([O-])=O)C2=C(O1)C1=C(OC2=O)C=CC=C1 spark 5.5 gram-negative +PHPRQMHXHIMMIV-YRNVUSSQSA-N O=C1N(C2CCS(=O)(=O)C2)C(=S)S\C1=C\C1=CC=NC=C1 spark 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PIKMGYXXXIPBPZ-UHFFFAOYSA-N CC1=C(C)C(C(N)=O)=C(NC(=O)CN2C=NC(=N2)[N+]([O-])=O)S1 spark 5.0 gram-negative +GJAIUJYNIRVHEA-UHFFFAOYSA-N CC1=C(Br)C(=NN1CC(=O)NC12CC3CC(CC(C3)C1)C2)[N+]([O-])=O spark 5.0 gram-negative +OYQDXAAMRAEMKX-UHFFFAOYSA-N NC(=O)C1C(C2=CC=CC=C2)C(C#N)=C(N)NC1=S spark 5.0 gram-negative +VWDOKSJOANNYSL-UHFFFAOYSA-N CC(O)(C#CC1=CC=CC=C1)C1=CC=C(N2CCCCC2)C(F)=C1 spark 5.0 gram-negative +FNERANGJBUHRFP-UHFFFAOYSA-N COC1=CC=CC(NC2=NC(=CS2)C2=CC=C(C)C=C2)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KGNINRQVDLFAGS-UHFFFAOYSA-N COC1=C(F)C=C(C=C1)C1=CSC(NC2=CC=C(C)C(Cl)=C2)=N1 spark 6.0 [] [] ['Alkaloids'] gram-negative +YPDREQQORRSQOQ-UHFFFAOYSA-N OC(=O)C(CC(=O)C1=CC=C(Br)C=C1)N1CCCCC1 spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +QMHODXKREORHNW-UHFFFAOYSA-N OC(=O)C(CC(=O)C1=CC=C(Br)C=C1)NCC1=CC=CS1 spark 5.0 [] [] [] gram-negative +WBVGZTMKZMMBCJ-UHFFFAOYSA-N CC(C)(C)C1=CC=C(NCC2=C(C=C3OCOC3=C2)[N+]([O-])=O)C=C1 spark 5.0 gram-negative +ANRIXKQSGYAMFI-UHFFFAOYSA-N [O-][N+](=O)C1=C(CNC2=CC=CC(Cl)=C2Cl)C=C2OCOC2=C1 spark 5.0 gram-negative +UOYWWQUADMSTBX-UHFFFAOYSA-N ClC1=CC=C(NC(=O)CN2CCC3=C2C=CC=C3)C=C1Cl spark 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YMOCKJOIASMJTF-NVNXTCNLSA-N FC1=CC=C(C=C1)S(=O)(=O)OC1=CC=C(\C=C/C(=O)C2=CC=CC=C2)C=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GRORFTPGAGTHHN-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C(=O)CC(NCC1=CC=CS1)C(O)=O spark 5.0 [] [] [] gram-negative +FXMUGMFCEHYVAF-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C(=O)CC(NCC1=CC=CO1)C(O)=O spark 5.0 [] [] [] gram-negative +AULIMKFLATWWGW-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)CC(NCC1=CC=CN=C1)C(O)=O spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JAEVIBGVMKCWNM-UHFFFAOYSA-N OC(=O)C(CC(=O)C1=CC=C(C=C1)C1CCCCC1)N1C=CN=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KPFJCXNJEVEOEB-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C(=O)CC(N1CCN(CC1)C1=CC(Cl)=CC=C1)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +LUQRFZFMIXZCEF-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C(=O)CC(NCCCN1C=CN=C1)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +BOWMRFIFRYEFCD-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C(=O)CC(NCC1=CC2=C(OCO2)C=C1)C(O)=O spark 5.0 [] [] [] gram-negative +JCKYKUKFUKHQIM-UHFFFAOYSA-N COC1=CC=C(NC(=O)CN2CCN(CC2)C2=CC(Cl)=CC=C2)C=C1 spark 5.0 [] [] [] gram-negative +OFYGWTGQONHOQZ-UHFFFAOYSA-N [O-][N+](=O)C1=C(SC2CCCCC2)C=CC(C=C(C#N)C#N)=C1 spark 5.0 gram-negative +WOKBSWYORQQGMG-UHFFFAOYSA-N CC1=CC(C)=C(NCCNC2=CC=C(C)C=C2C)C=C1 spark 5.0 [] [] [] gram-negative +YCKIHKJFGQQOBP-UHFFFAOYSA-N COC1=CC=C(CC(=O)NC2=NC3=C(S2)C=C(C=C3)[N+]([O-])=O)C=C1 spark 5.0 gram-negative +GPCANSSSEPEFNM-UHFFFAOYSA-N COC1=C(C=CC=C1)N1CCN(CC2=CC(=C(O)C3=C2C=CC=N3)[N+]([O-])=O)CC1 spark 5.0 gram-negative +WQLGOSCWLRRVOU-UHFFFAOYSA-N CC(=O)NC1=C(OCC2=CC=CC=C2)C=CC(=C1)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +RCVDCZOEHBRZGK-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1=C(CC2)SC(N)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +VGCALDULWYDPIJ-UHFFFAOYSA-N CSC1=NC2=C(C=CC=C2)N1CC1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +RAOPIGQCQRPEEQ-UHFFFAOYSA-N CSC1=NC2=C(C=CC=C2)N1CC1=C(F)C=CC=C1 spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KZQXMBXROSNNDW-UHFFFAOYSA-N CC1=CC=C(O1)C(=O)N1CCN(CC1)C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +AVQXFIAZFABSBL-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=NN=C(O1)SCC1=C(Cl)C=CC=C1Cl spark 5.0 [] [] [] gram-negative +NKLORJNDXNWBJJ-UHFFFAOYSA-N NC1=C(C#N)C(C2=CC=CC(Cl)=C2)C2=C(O1)C(O)=CC1=C2C=CC=C1 spark 5.0 5.0 gram-positive +BXERHCITLNBIMV-UHFFFAOYSA-N NC1=CC=C(CC2=CC(C#N)=C(N)C=C2)C=C1C#N spark 5.0 gram-negative +UDAQYGZYSTUFFU-UHFFFAOYSA-N CC(=O)OC1=C(C=CC=C1)C(=S)NC1=CC=CC=C1 spark 5.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HFKOLRISIGZJIV-UHFFFAOYSA-N COC1=CC=C(CC(=O)NN2CCN(CC2)C2=CC=CC=C2)C=C1 spark 5.0 [] [] [] gram-negative +YWOVILWNVBQOEA-UHFFFAOYSA-N COC1=CC=C(CC(=O)NC2=CC=CC(Cl)=C2)C=C1 spark 5.0 [] [] [] gram-negative +VNBKPVJBSIXIJX-UHFFFAOYSA-N CC1=C(C=CC=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +APVWRNRBDLNDKE-UHFFFAOYSA-N CCC(C)C1=CC=C(NC(=O)C2=C(Br)C=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HTBLZWXMQKKEOJ-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +MEYRFAQUTWSIPQ-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=CC(=C1)C(=O)N1CCC2=C(C1)C=CC=C2)[N+]([O-])=O spark 5.0 gram-negative +GVRHCWYGXNDUCX-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=C(NS(=O)(=O)C2=CC=CC=C2)C=C1)[N+]([O-])=O spark 5.0 gram-negative +DFVHRDLVQACADE-UHFFFAOYSA-N FC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WUDJUFSUSQDVAM-UHFFFAOYSA-N FC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Br)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +TYLDJLDICLOPBH-UHFFFAOYSA-N COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +KFTILAZYVKTGSZ-UHFFFAOYSA-N COC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(Br)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FHJOMNWSFGPGKH-UHFFFAOYSA-N CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +WQZMBDXRDBXHKH-UHFFFAOYSA-N CCOC(=O)C1=CC=CC=C1NC(=O)C1=CC=CO1 spark 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DDYKSNPUZVRRSV-UHFFFAOYSA-N [O-][N+](=O)C1=CC(Cl)=C(C=C1)C(=O)N1CCCC2=C1C=CC=C2 spark 5.0 gram-negative +PCTYWHPBLLIODL-UHFFFAOYSA-N CC1=CC=C(NC(=O)C2=C(Cl)C=CC(=C2)[N+]([O-])=O)C=C1 spark 5.0 gram-negative +OKTCZURTMGDHBW-UHFFFAOYSA-N COC1=C(C=C(C=C1)C(=O)NC1=CC=C(C)C=C1)[N+]([O-])=O spark 6.0 gram-negative +PWDWHIXTCMAJEC-UHFFFAOYSA-N CC(=O)NC1=CC(O)=C(C=C1)C1=NC2=CC(C)=CC=C2O1 spark 5.0 ['Phenoxazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZERJJFQWZBNAMK-UHFFFAOYSA-N NC1=C(C#N)C(C2=CC=C(S2)[N+]([O-])=O)C(C#N)=C(N)S1 spark 6.0 gram-negative +ALGJOYPHZBLWLN-UHFFFAOYSA-N NC(=O)C1=C(C2=CC(Br)=CC=C2)C(C#N)=C(N)NC1=S spark 5.0 gram-positive +IHSGUFPXDOOQLA-UHFFFAOYSA-N CC1=CC(NC(=O)C2=CC=CC=C2F)=CC=C1Br spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DWRYRAMOCOBJFK-VQHVLOKHSA-N CCOC1=CC(\C=C\C(=O)C2=CC=CS2)=C(OCC)C=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GIBYUDMEGOAJMB-UHFFFAOYSA-N OC1=C(Br)C=C(Br)C=C1C(=O)NC1=CC(C(=O)C2=CC=C(Cl)C=C2)=C(Cl)C=C1 spark 6.0 [] [] [] gram-negative +JMCQMZXBTAQHAD-UHFFFAOYSA-N CC1=CC(NCC2=CC=C3OCOC3=C2)=CC=C1Br spark 5.0 [] [] ['Alkaloids'] gram-negative +PXWIEFCWWVDFBP-UHFFFAOYSA-N ClC1=CC(Cl)=C(C=C1)C(=O)NNC(=S)NC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +RLAOLSFGNWRDJW-UHFFFAOYSA-N CCOC(=O)C1=C(OC)C=C(SC)C=C1 spark 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +LVQXUOUMCMUUEH-UHFFFAOYSA-N CC12CCC3(C)C4(C)CCC(=O)C=C4CCC3(C)C1(C)CCC2C(=O)CO spark 5.0 [] ['Triterpenoids'] ['Terpenoids'] gram-negative +MKYMYZJJFMPDOA-UHFFFAOYSA-N CC(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LDNYSHVCLQQWTK-UHFFFAOYSA-N COC1=CC=C(C=C1)C1OC(=O)C2=CC=CC=C2S1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OSDYDFVBXBOHNR-UHFFFAOYSA-N O=C(CSCC1=CC=CC=C1)NNC(=S)NC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SSLLBEVIPZZPJQ-UHFFFAOYSA-N CCCC1=CC=C(OCCNC(=O)C2=C(Br)C=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KLPVHDQLXCJUOA-UHFFFAOYSA-N COC1=CC=C(CNC2=CC=CC=C2[N+]([O-])=O)C=C1 spark 5.0 gram-negative +WPVCFEULGFXPJD-UHFFFAOYSA-N COC1=CC=C(C=C1)C(C)(C)C1=CC=C(O)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GTXVKLIDWYHAAS-UHFFFAOYSA-N OCC1=CC=C(O1)C1=C(Cl)C=C(Cl)C=C1 spark 5.0 ['Furans'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +RHAQPESVLRVQJU-UHFFFAOYSA-N NC1=CC=CC(=C1)C1=CC2=CC=CC=C2OC1=O spark 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +WWNPAYUIEZTOAI-UHFFFAOYSA-N OC1=C(C=C(CC2=C(Cl)C=CC=C2)C=C1C=O)[N+]([O-])=O spark 5.0 gram-negative +MKMRZZJJDIBAJF-UHFFFAOYSA-N NC1=CC(=CC=C1)C1=NC2=CC=CC=C2S1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JIPJJWBTIIAWHB-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C(=O)N1CCCC2=C1C=CC=C2 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GHGCCJAKGPIRJG-UHFFFAOYSA-N CC(NC(=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O)C1=CC=CC=C1 spark 5.0 gram-negative +SFRCPMXTOWXILH-UHFFFAOYSA-N COC1=CC=C(OCCN2C=C(C=O)C3=CC=CC=C23)C=C1 spark 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PFXZMFSNIMPSTN-UHFFFAOYSA-N COC1=CC=C(OCCSC2=NC3=CC=CC=C3N2C)C=C1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UABRDJIXDMWMQM-UHFFFAOYSA-N [O-][N+](=O)C1=CC(Br)=CC(Br)=C1NC(=O)C(=S)N1CCCCC1 spark 5.0 gram-negative +UVMFNCOHRGTDNM-UHFFFAOYSA-N CC1=CC(Br)=CC(Br)=C1NC(=O)C(=S)NCC=C spark 5.0 [] [] [] gram-negative +FRYNGSSCOCZCID-UHFFFAOYSA-N NC1=NN=C(SCC(=O)NC2=CC(Br)=CC(Br)=C2)S1 spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +NJYHEQAVKAHKLU-UHFFFAOYSA-N S=C(NC1CCCCC1)NC1=NC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MRVWKXZQBOFMAW-UHFFFAOYSA-N FC(F)(F)C1=CC=CC(=C1)C1=CC=C(O1)C=O spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +GSYVSMNBKPUYRS-FPLPWBNLSA-N COC1=CC=C(N\C=C(\C#N)C(=O)OC(F)(F)F)C=C1 spark 5.0 gram-negative +XFTZCEMULLFELF-UHFFFAOYSA-N CC1=C(NC(SCC2=CC(F)=CC=C2)=C(C#N)C#N)C=CC=C1 spark 6.0 gram-positive +BRKHKQBSJDWKHB-UHFFFAOYSA-N FC1=CC=CC(CSC(NC2=C(Cl)C=CC=C2)=C(C#N)C#N)=C1 spark 6.0 5.0 gram-positive +SRYHWYLCJGWKHZ-UHFFFAOYSA-N NC1=C(C#N)C(C2=CC=CC(Br)=C2)C(C#N)=C(S)N1 spark 5.0 gram-positive +ZKMSGLLJUTYOPH-UHFFFAOYSA-N NC1=C(C(C2=CC=C(C=C2)C#N)C2=C(O1)C1=C(OC2=O)C=CC=C1)[N+]([O-])=O spark 5.0 gram-negative +KSOFNDIJZOZFHT-MRJVUNAPSA-N [H][C@]12CC(C)CC=C1C(C#N)(C#N)C(N)=C(C#N)[C@]2([H])C1=CC=CC(OC)=C1 spark 5.0 5.0 gram-positive +XDTJTVIOBVDQFB-UHFFFAOYSA-N NC1=C(C#N)C(C2=C(Cl)C=CC=C2)C2=C(OC(=CC2=O)C2=CC=CC=C2)S1 spark 5.0 gram-negative +FSEXTNVYJUISBX-UHFFFAOYSA-N CCOC1=C(C=CC(SCC)=C1)C1C(C#N)=C(N)OC(N)=C1C#N spark 5.0 gram-positive +ASKBHUFUOGRUFG-UHFFFAOYSA-N OC(=O)CSC1=C(C#N)C(=CC(=N1)C1=CC=CO1)C1=CC=C(C=C1)C(F)(F)F spark 5.0 gram-positive +GBUQVMMSDHKTAR-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1)C1C(C#N)=C(N)OC(N)=C1C#N spark 5.0 gram-positive +VYWIWLGITAIFAC-UHFFFAOYSA-N CCCSC1=C(C=CC(OC)=C1)C1C(C#N)=C(N)OC(N)=C1C#N spark 5.0 gram-positive +MSPMNEMWIHPQQP-UHFFFAOYSA-N OC(=O)C1=C2CCCCC2=C(N=C1SCC1=CC=C(C=C1)C#N)C1=CC=CS1 spark 5.0 5.0 gram-positive +IGFHQTLSACAQTA-UHFFFAOYSA-N CN1CCC2(CC1)C1=C(CCN(C)C1)C(C#N)(C#N)C(N)=C2C#N spark 5.0 gram-negative +MDPPLCCXCAEWCG-UHFFFAOYSA-N NC1=C(C#N)C(N)=C(C#N)C(S1)C1=CC=CS1 spark 5.0 gram-positive +IJTSOFKIZMMWJS-UHFFFAOYSA-N CC1=CC=C(CSC2=C(C=CC(=N2)C(O)=O)C#N)C=C1 spark 5.0 5.0 gram-positive +UEDWSIZILDQVLZ-UHFFFAOYSA-N CC1=NC(OCC(=O)OCC2=CC=CC=C2)=C(C#N)C(C)=C1 spark 5.0 gram-negative +LZNQKDYOTOUAGF-UHFFFAOYSA-N CC1=C(C#N)C(=S)NC(=C1)C1=CC=CN=C1 spark 5.0 gram-positive +CJKCJIWFFKLFON-UHFFFAOYSA-N CC1=NC2=C(O1)N(C(N)=C(C#N)C2C1=C(Cl)C=CC(=C1)[N+]([O-])=O)C1=CC=CC(Cl)=C1 spark 5.0 gram-negative +HAFWZQLHHUVTBY-UHFFFAOYSA-N CC1=NN(C2=C1C(C1=CC(Cl)=CC=C1)C(C#N)=C(N)O2)C1=CC=C(F)C=C1 spark 5.0 gram-negative +WKHSXMHXMRWOLK-UHFFFAOYSA-N CCC1=CC=C(C=C1)N1C2=C(C(C3=CC(Cl)=CC=C3)C(C#N)=C1N)C(C)=NO2 spark 5.0 gram-positive +MMQHMELLFFCIGC-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1)C1SC(N)=C(C#N)C(N)=C1C#N spark 5.0 5.0 gram-positive +JJGMIJNIKHHXHK-UHFFFAOYSA-N CC(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1 spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +KSIZMUBFKCWQRO-UHFFFAOYSA-N CCOC(=O)C1=C(N)SC2=C1C=CC(Br)=C2OCC spark 6.0 [] [] ['Alkaloids'] gram-negative +HQNOCDDXGKIMGH-UHFFFAOYSA-N CCOC(=O)C1=C(N)SC2=C1CCC(SC1=CC=CC=C1)C2=O spark 5.0 [] [] [] gram-negative +SEZWQWWZHCXHBO-UHFFFAOYSA-N C1CC2NCCN3C4=C(C=C(C=C4)C45CC6CC(CC(C6)C4)C5)C(C1)=C23 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QPICHELVLNONFD-UHFFFAOYSA-N CC(=O)C(C(=O)C1=CC=CC=C1)C(=O)C1=CC=C(Br)C=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +BQCLBSJTKWIGLF-UHFFFAOYSA-N CC(=O)C1=CC(NC(=O)CSC2=CC=C(Cl)C=C2)=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DKOMHWUGLNQZPW-UHFFFAOYSA-N CC1=CC=C(C=C1)C1=CN=C(O1)C1=CC=NC=C1 spark 5.0 ['Oxazole alkaloids', 'Pyridine alkaloids'] ['Tyrosine alkaloids', 'Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JFXFJCSTHMEVJY-UHFFFAOYSA-N OC1=C(CN2CCC(CC3=CC=CC=C3)CC2)C=C(Cl)C2=C1N=CC=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +GFRXMINJBHBBBN-UHFFFAOYSA-N OCCN1CCN(CC1)C(C1=CC=C(C=C1)C(F)(F)F)C1=C(O)C2=C(C=CC=N2)C=C1 spark 5.0 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +LTRCXISQOXRLRM-UHFFFAOYSA-N ClC1=C(C=CC=C1)C1=CC=C(O1)C(=S)N1CCCCC1 spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +FSTIQZXNQUEXPI-UHFFFAOYSA-N CC1=CC=C(C=C1)C1=CC=C(OCC(=O)NC(C)(C)C)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YEJWCCPITKDOCE-UHFFFAOYSA-N CC1=CC=C(NC(=O)C(C#N)=C2CCCCCC2)C=C1 spark 5.0 gram-negative +XZQQJTYZNVAWRS-UHFFFAOYSA-N COC1=CC=C(NC(=O)C2=C(N)SC(=C2C)C2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KZUZKGPJDSMKHJ-UHFFFAOYSA-N CC1=C(SC(NC(=O)C(F)(F)F)=C1C(=O)NC1=CC=C(C)C=C1C)C1=CC=CC=C1 spark 6.0 6.0 [] [] [] gram-positive +VSAHOUURMCGEEP-UHFFFAOYSA-N O=C1CCCC2=C1NC1=C2C=C(C=C1)C1CCCCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FLPWBPSIEMPYOY-UHFFFAOYSA-N NC1CCCC2=C1NC1=C2C=C(Br)C=C1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LWUSBZMAVPMLMR-UHFFFAOYSA-N CCN1C2=C(C=C(Br)C=C2)C2=C1C(=O)CCC2 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HJDASZASOCACNB-UHFFFAOYSA-N OC(=O)C1=CN(N=C1C12CC3CC(CC(C3)C1)C2)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +LEOYIFQNYANRSY-UHFFFAOYSA-N ClC1=CC=C(C=C1)C(=O)CN1C(=O)COC2=CC=CC=C12 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SXIWTRHGFXXZDK-UHFFFAOYSA-N CC1=C(C)C(=CC=C1)N1NC2(CCCCCC2)NC1=S spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +JDGFSBXMSNOFJV-UHFFFAOYSA-N CC1=CC=CC=C1NC(=O)C1=CC=C(O1)C1=CC=C(Cl)C=C1Cl spark 6.0 [] [] [] gram-negative +FJOFDPGVFFLTLF-UHFFFAOYSA-N CCOC(=O)N1CCN(CC1)C1=NC(=CS1)C1=CC=C(F)C=C1 spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QENWXURECNHFPI-UHFFFAOYSA-N O=C(CCCCN1C=NC2=C1C=CC=C2)C1=CC=CC=C1 spark 6.0 ['Phenazine alkaloids', 'Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YOCBJWKXNPRDLG-UHFFFAOYSA-N CC(C)(C)C1=CC(O)=CC(=C1CN1CCN(CCN)CC1)C(C)(C)C spark 5.0 [] [] ['Alkaloids'] gram-negative +XATKRQREMKIRLA-UHFFFAOYSA-N C(OC1=CC=CC=C1)C1=NC2=CC=CC=C2N1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MVOSZAKOAFIUFX-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=CC=C1)C(=O)COC(=O)C1=CC=C2OCOC2=C1 spark 5.0 gram-negative +HVGPIHTZBICXBS-UHFFFAOYSA-N CC1=CC(C)=C(NC2=CC(C)=NC(NC3=C(C)C=C(C)C=C3)=N2)C=C1 spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UJCUUCDYODTCMG-UHFFFAOYSA-N BrC1=CN=C(NC(=O)C2=C3C=CC=CC3=CC=C2)C=C1 spark 6.0 [] [] [] gram-negative +CDIKGSIIZJRJTH-UHFFFAOYSA-N CC1=CC(=CC=C1)C(=O)NC1=CC=C2N=CC=CC2=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VMPKBXXOKLQXRF-UHFFFAOYSA-N FC(F)(F)C1=CC(NC(=O)C(=S)NCC2=CC=CC=C2)=CC=C1Cl spark 5.0 [] [] ['Alkaloids'] gram-negative +NBPMIMJYCWLXKS-UHFFFAOYSA-N CN1CCN(CC1)C(CC(=O)C1=CC=C(C)C=C1)C(O)=O spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +MZWIVIIHYBRSSA-UHFFFAOYSA-N COC1=CC=C(C=C1[N+]([O-])=O)C1SCCS1 spark 5.0 gram-negative +AOSXGISKRCGNSV-UHFFFAOYSA-N ClC1=CC(NC(=O)C(=S)NCC2=CC=CC=C2)=CC=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NTMUKDVVDLGCFL-UHFFFAOYSA-N FC1=CC=C(NC(=O)CNCC2=CC=C(Cl)C=C2)C(F)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +GQSWRZXYRMATDC-UHFFFAOYSA-N CC1=CC(C)=NC(SCC(=O)C2=CC=C(Cl)C=C2)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SHSOLTGELRGKFN-NTEUORMPSA-N [O-][N+](=O)C1=CC(\C=C2\SC(=S)NC2=O)=CC=C1SC1CCCCC1 spark 6.0 gram-negative +TYFIMNGLQHREQU-UHFFFAOYSA-N ClC1=CC=C(NC(=O)CSC2=NC3=C(O2)C=CC=C3)C=C1Cl spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HONFGKFGALOECJ-UHFFFAOYSA-N ClC1=CC=C(CSC2CC(=O)N(C2=O)C2=CC=C(Br)C=C2)C=C1 spark 5.0 [] [] [] gram-negative +LOVPRGAMWARQBD-UHFFFAOYSA-N ClC1=CC(=CC=C1)N1CCN(CC(=O)NC2=CC3=C(OCCO3)C=C2)CC1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YOSTYLCSFOUGCX-UHFFFAOYSA-N OC(=O)C(CC(=O)C1=CC=C(F)C=C1)SC1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VXTHNDXOCYFEOY-UHFFFAOYSA-N OC(=O)C(CC(=O)C1=CC=C(Cl)C=C1)SC1=CC=C(Br)C=C1 spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OOPDHKDZSHGNLI-UHFFFAOYSA-N CSC1=NN2C(C=C(NC2=N1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +HMPJUDGZKICNFY-UKKPGEIXSA-N COC1=CC2=C(CCC3[C@@](C)(CO)CCC[C@]23C)C=C1 spark 5.0 ['Podocarpane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +GRJZYNKSITYXLE-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)N1CCN(CN2C(=S)SC3=C2C=CC=C3)CC1 spark 5.0 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +KKYWFKPTYBIRGZ-UHFFFAOYSA-N COC1=CC=CC(=C1)C(=O)NC1=CC=CC=C1C(=O)NNC(C)=O spark 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SADHVDNQYNYXEF-UHFFFAOYSA-N CC1=CC=CC(NC(=O)CSC2=CC=CS2)=C1C spark 5.0 [] [] [] gram-negative +TUVFQDXDUQYEJA-UHFFFAOYSA-N CC1=CC=C(C2C(C#N)=C(N)SC(N)=C2C#N)C(C)=C1 spark 5.0 gram-positive +ZEPAPKHDWPCMFJ-UHFFFAOYSA-N CC1=CC=C(C(C)=C1)C1=C(C#N)C(N)=C(C#N)C2=CCCC12 spark 5.0 gram-positive +LSHOQMYJRMOQSI-UHFFFAOYSA-N NC1=C(C#N)C2=CCCCC2C(C2=CC(Br)=CS2)C1(C#N)C#N spark 5.0 5.0 gram-positive +SUDWSSFSLCVDAD-UHFFFAOYSA-N ClC1=C(Cl)C=C(C=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +TZBRWOWKBPIABI-BOPFTXTBSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1\C(=O)NN(C1=O)C1=CC=CC(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZSJRZZXTEQTODE-UHFFFAOYSA-N CC1=C(C)C2=C(NC(NC2=O)C2=C(O)C(Cl)=CC(Br)=C2)S1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JTYCYMIEOUDDSQ-UHFFFAOYSA-N CCCCC1=CC=C(C=C1)C(=O)NC1=NC=C(Br)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WNLBOCUCNJBKEL-UHFFFAOYSA-N COC1=CC=C(NC(=O)C2=C(N)NC(=S)S2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-positive +WBILYLVRIMJRMG-UHFFFAOYSA-N O=C(NCCC1=CNC2=C1C=CC=C2)N1CCNC1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +KRXNBZMOCGTCFA-UHFFFAOYSA-N ClC1=C(C=CC=C1)C(=O)NC1=NC2=C(S1)C=CC=C2 spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KJFWZJGOCSOZJG-UHFFFAOYSA-N NC1=NON=C1NC(=O)CSC1=CC=CC2=CC=CC=C12 spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +FDOSDHLVGPIMQR-UHFFFAOYSA-N CCCCC1=CC=C(S1)C1=C(C#N)C(N)=C(C#N)C2=CCCCC12 spark 5.0 gram-positive +DGFAZWMZHPCKJN-UHFFFAOYSA-N CC1=NC(NC(=O)NC2=CC=C(Cl)C=C2Cl)=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DKLFSJQIQHXQDO-UHFFFAOYSA-N CC1=CC=C(S1)C1C(C#N)=C(N)SC(N)=C1C#N spark 5.0 5.0 gram-positive +FLICSFLKDCECGU-UTCJRWHESA-N CCC1=C(C=C(S1)\C=C(\C#N)C(N)=S)[N+]([O-])=O spark 5.0 5.0 gram-positive +RJFWSYMASYLDLB-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(NCC2=CC=CC=C2)C(=C1)[N+]([O-])=O spark 6.0 gram-negative +PDZHTAQPWOJAQQ-UHFFFAOYSA-N O=C(NC1=CC=C2OCOC2=C1)C12CC3CC(CC(C3)C1)C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +CBKBLDDCMCTHEE-UHFFFAOYSA-N FC(F)(F)C1=CC=CC(NC(=O)C2COC3=CC=CC=C3O2)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BGUZOBOOECOTEF-UHFFFAOYSA-N N1C(NC2=C3C1=CC=CC3=CC=C2)C1=CC=CS1 spark 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CVPPUZPZPFOFPK-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)OCCC1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OPGDEODYIMUSCO-UHFFFAOYSA-N CC1=CC=CC=C1NC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O spark 6.0 gram-negative +JOHFKLFHZVKQMU-UHFFFAOYSA-N CC1=CC(NC2=NC3=NON=C3N=C2Cl)=CC=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LNZCOFHMUCVBOR-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC=C1C=C1C(=O)C2=C(C=CC=C2)C1=O spark 5.0 gram-negative +QAAHPCIPFCTISV-NTEUORMPSA-N O=C1OC2=C(C=CC=C2)C(=O)\C1=C/C1=CNC2=C1C=CC=C2 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +UTHGCYCALQEENM-UHFFFAOYSA-N CC1=CC=C(C=C1)N(C1=CC=C(C)C=C1)C1=CN=CC=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +AVYPRQLKGLXVKV-UHFFFAOYSA-N OC1=CC=C(Cl)C=C1C(=O)C1=CN=C2C(COC3=C2C=CC=C3)=C1 spark 6.0 [] [] [] gram-negative +BOQROOVVYDGPGT-WQRHYEAKSA-N CC1=CC(\C=C(\C#N)C(=O)NC2=CC=C(Cl)C=C2)=C(C)N1C1=CC(=CC=C1)C(O)=O spark 5.0 gram-positive +AVKUERGKIZMTKX-UWFZAAFLSA-N [H][C@@]1(NC(=O)C(N)C2=CC=CC=C2)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O spark 7.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GNKGGKOKTDQBMT-RMKNXTFCSA-N CC(C)C1=CC=C(C=C1)C(=O)N1CCN(C\C=C\C2=CC=CC=C2)CC1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PEICXOMPCKJBMY-UHFFFAOYSA-N CC1=C(C=CO1)C(=O)NC1=CC=C(F)C(F)=C1 spark 5.0 [] [] [] gram-negative +LRKUCDZPKUHXDO-UHFFFAOYSA-N CC1=CC(NC(=O)C2=CC=C(Cl)C(Cl)=C2)=NC(C)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +QZJQGUNBHDBJHX-AATRIKPKSA-N CC(C)OC(=O)C1=C(NC(=O)\C=C\C(O)=O)SC=C1C1=C(Cl)C=C(Cl)C=C1 spark 5.0 [] [] [] gram-positive +KNJOATHEPPPLNN-UHFFFAOYSA-N ClC1=CC(Cl)=C(OCC(=O)N2CCN(CC3=CC=CC=C3)CC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +NGPCFCSNQBPCMZ-UHFFFAOYSA-N FC1=C(C=CC=C1)N1CCN(CC1)C(=O)COC1=CC=C(Br)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +HZUBJZJUTLPSPC-FRKPEAEDSA-N COC1=CC=C(\C=C2\SC(=S)NC2=O)C=C1COC1=CC=C(F)C=C1F spark 5.0 [] [] ['Alkaloids'] gram-positive +CLFIYZGTMAIKBM-UHFFFAOYSA-N ClC1=CC=CC=C1C(=O)C1=C(NC(=O)CSC2=NC=CC=C2)C=CC(Br)=C1 spark 5.0 [] [] [] gram-negative +FBSSBBOPSIALTO-UHFFFAOYSA-N OC(=O)C1=C(SCC(=O)NC2=C(C=C(Br)C=C2)C(=O)C2=CC=CC=C2Cl)N=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LUHTVBOTLVKEDG-UHFFFAOYSA-N CC(=O)NC1=C(NC2=CC=CC=C2)C(=O)C2=NON=C2C1=O spark 5.0 [] [] [] gram-positive +WRKILWRSGJJYDB-UHFFFAOYSA-N CC(=O)OCC(=O)NC1=C(Br)C=C(Br)C=C1[N+]([O-])=O spark 5.0 gram-negative +MAJFQXLXQDSVCT-UHFFFAOYSA-N CC(NC(=O)COC1=CC=C(Br)C=C1)C(O)=O spark 5.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +LOSNRJCFOKIHOY-CKOAPEAFSA-N [O-][N+](=O)C1=CC=C(\C=C2\NC(=O)\C(NC2=O)=C\C2=CC=C(C=C2)[N+]([O-])=O)C=C1 spark 5.0 gram-negative +JYDPUGPUPRYUPM-UHFFFAOYSA-N S=C1OC2=C(C=CC=C2)N1CN1C(=S)OC2=C1C=CC=C2 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IRYLSZWWZPAPRL-UHFFFAOYSA-N CC1=CC=C(S1)C(=O)CSCC(=O)NC1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +NECKTFHSDBCGOY-UHFFFAOYSA-N COCC1=CC=CC(NC(=O)C2=CC(Br)=CC=C2)=C1 spark 5.0 [] [] [] gram-negative +YISMYZGHMHYBHU-UHFFFAOYSA-N CCC(C)C1=CC=C(C=C1)C1=CSC(N)=C1C(=O)OC spark 5.0 [] [] ['Terpenoids'] gram-positive +GIOFCQOUWOEQFQ-UHFFFAOYSA-N COC(=O)C1=C(N)SC=C1C1=CC=C(Cl)C=C1Cl spark 5.0 [] [] ['Alkaloids'] gram-negative +HJSKDKMALKQCRF-UHFFFAOYSA-N COC(=O)C1=C(C)C(C#N)=C(NC(=O)C2=CC=C(COC3=CC=C(Cl)C=C3)O2)S1 spark 5.0 5.0 gram-positive +OTWCGMBEQYZZAP-UHFFFAOYSA-N CC1=CC=C(OCC2=CC=C(O2)C(=O)N2CCCC2)C(=C1)[N+]([O-])=O spark 5.0 gram-negative +MLUYNJNUALPEEA-UHFFFAOYSA-N COC1=CC=C(CCNC(=O)C2=CC=C(COC3=C(C=C(Cl)C=C3)[N+]([O-])=O)O2)C=C1 spark 5.0 gram-negative +URMJMPRZBOCPDD-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1(C(=O)N(C)C2=C1C=C(Br)C=C2)C1=CC=C(O)C(OC)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DKGCWXOKUHVCDW-UHFFFAOYSA-N BrC1=C(OCC2=CC=C(O2)C(=O)N2CCN(CC2)C2=NC=CC=C2)C=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BIOXSNWBJLKXSP-UHFFFAOYSA-N BrC1=C(OCC2=CC=C(O2)C(=O)NC2=CN=CC=C2)C=CC=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KDXLAHAJDIKWSP-UHFFFAOYSA-N COC(=O)C1=CC(=NC2=C1C=CC=C2)C1=CC=CC=C1OC spark 5.0 [] [] ['Alkaloids'] gram-negative +KQMOSXMVBUQQNU-UHFFFAOYSA-N O=C(N1CCOCC1)C1=CC=C(CSC2=NC3=C(S2)C=CC=C3)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OAYCALBUPNFNHG-UHFFFAOYSA-N O=C(N1CCOCC1)C1=CC=C(CSC2=NC3=C(O2)C=CC=C3)C=C1 spark 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CUCKYRDLJOPKPZ-UHFFFAOYSA-N CC1=C(SCC2=CC=C(C=C2)C(=O)N2CCOCC2)C=CC(=C1)C(C)(C)C spark 5.0 [] [] [] gram-negative +OEYVJCRAAIQSSZ-UHFFFAOYSA-N CC1=CC2=C(C=C1)N=C(S2)C1=CC=C(NC(=O)CN2CCCC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MDQIZLDTXOMSKC-UHFFFAOYSA-N NC(=O)C1=C(NC(=O)C(=S)NC2=CC=CC=C2)SC2=C1CCC2 spark 5.0 [] [] [] gram-negative +IHZWBVXGSKEZKM-UHFFFAOYSA-N COC1=CC=CC=C1NC(=S)C(=O)NC1=CC(=CC=C1)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +GUYVQSCARHBGSB-UHFFFAOYSA-N FC(F)(F)C(=O)C1=CC=C(N1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +XATNLRFLCOFSGM-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC=C1CSC1=CC=C(Cl)C=C1 spark 5.0 gram-negative +RQQXSAXYKZZOEL-UHFFFAOYSA-N CCCC(C1=CC(OC)=CC=C1[N+]([O-])=O)S(=O)(=O)C1=CC=C(C)C=C1 spark 5.0 gram-positive +FWIWCUYCSLRFKW-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)C1=NNC2=CC=C(Cl)C=C12 spark 5.0 5.0 [] [] [] gram-positive +WGCOTTSEEDWSCX-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1NC(=O)CC1=CC=C(Cl)C=C1 spark 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HTWUGKZRNZHTOJ-UHFFFAOYSA-N CCCC(=O)NC1=CC(Cl)=C(Br)C=C1 spark 5.0 [] [] [] gram-negative +HTXZUCABDGPLRG-AATRIKPKSA-N CCOC(=O)\C=C\C(=O)NC1=C(C(N)=O)C(C)=C(C)S1 spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +NNOXRNQSZZKVKE-UHFFFAOYSA-N C1CC2=CC=CC=C2C2=NNC(=C12)C1=CC=NC=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VOVLKGWYQQCQHB-UHFFFAOYSA-N OC1=C(C=C(Cl)C=C1)C(=O)CC(=O)C1=CC=CC=C1 spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +FKHXRYUBYFICFH-XNTDXEJSSA-N CC1=CC=C(C=C1)S(=O)(=O)NN1C(=S)S\C(=C\C2=CC=C(Cl)C=C2)C1=O spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KZQSVYUEKPAMLH-RMKNXTFCSA-N CN(C)C1=CC=C(\C=C\C2=NC(S)=NN=C2C)C=C1 spark 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +NAYWXDBZGJTGMO-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1SCC(=O)N1NC(=O)COC1=C(Cl)C=C(Cl)C=C1Cl spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PIQMBHNDIUEKRY-UHFFFAOYSA-N CC1=CC=C2N=CN=C(NCC3=CC=CO3)C2=C1 spark 6.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +DURNORKEYPMAAS-UHFFFAOYSA-N COC1=C(NC2=NC=NC3=CC=C(C)C=C23)C=CC=C1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RZRSTPFHKOJORI-UHFFFAOYSA-N CCOC(=O)C1=C(NC(=O)C2=CC(OC)=C(OC)C=C2)SC(=C1)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +ACXAYYNZVPKXQG-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C(=O)NC(=S)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1 spark 7.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MVSNQUHPMOABQA-UHFFFAOYSA-N CC1=CC=C(N2C(=O)C3C(C2=O)C2(C)OC3(C)C=C2)C(C)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JKMZRSXVUSYMEQ-UVTDQMKNSA-N O=C1NC(=S)S\C1=C/C1=CC=CC=C1SC1=CC=CC=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +MYEKEACDOQRRPM-UHFFFAOYSA-N CC1=CC2=NC(=CN2C=C1)C1=CC=C(F)C=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZJOCKWJYQSJGHO-UHFFFAOYSA-N COC1=CC=CC(=C1)C(CC(=O)C1=CC=C(Cl)C=C1)C(C#N)C#N spark 5.0 gram-negative +ZPEQUTHPHFJCSU-UHFFFAOYSA-N ClC1=CC=C(C=C1)C(CC#N)C(C#N)C1=CC=C(Br)C=C1 spark 5.0 gram-negative +MKXNDJSLQLSEKE-UHFFFAOYSA-N CC(OC1=C(C)C=C(Cl)C=C1)C(=O)N1CCN(CC1)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +HUZJAEUGIDIWED-UHFFFAOYSA-N FC(F)(F)C1=CC(NC(=O)CN2C=CC3=C2C=CC=C3)=CC=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IYHWIYUWGIUAKF-UHFFFAOYSA-N CC1=C(NC(=O)CN2CCN(CC2)C2=CC=C(F)C=C2)C=C(F)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OLLXKZAKKAXRMF-HOFJZWJUSA-N CCC1=CC=C(\C=C2/CN(C)C\C(=C/C3=CC=C(CC)C=C3)C2O)C=C1 spark 5.0 [] [] [] gram-negative +YAUGLKRLUZIXQR-UHFFFAOYSA-N CCN1CCN(CC1)C(=O)C1=C(Cl)C2=C(S1)C=C(Cl)C=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +VZLISHMUSVVYDP-UHFFFAOYSA-N [O-][N+](=O)C1=C(N2CCCCCC2)C2=NSN=C2C(Br)=C1 spark 5.0 gram-negative +FPSVMWLWFSURME-DODKFZKMSA-N O=C1NC(=S)S\C1=C/C=C/C1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NXBSFISOTGDCJX-UHFFFAOYSA-N CC(NC1=CC(=CC=C1[N+]([O-])=O)N1CCN(CCO)CC1)C1=CC=C(Br)C=C1 spark 5.0 gram-negative +DHXLZUAPIWECKL-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)N1CCN(CC1)C1=CC(N2CCCCC2)=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +XVXRAPLBJINLEB-UHFFFAOYSA-N [O-][N+](=O)C1=C2C=CC=NC2=C(C=C1)N1CCN(CC1)C(=S)NC(=O)C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +KSWMMBWEAQNGHS-IRLDBZIGSA-N [H][C@@]12CN(C)CC=C1C(C(O)=O)=C(N)C(C#N)(C#N)[C@@]2([H])C1=CC=C(C=C1)C1=CC=CC=C1 spark 5.0 gram-negative +PDDSWKQHNZUESJ-UHFFFAOYSA-N FC1=CC=C(NCCC(=O)C2=CC=CO2)C=C1Cl spark 5.0 [] [] [] gram-negative +NJIGJSXNJAZGBD-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(OC2=CC=C(F)C=C2)C(=C1)C(F)(F)F spark 5.0 gram-negative +DOOXMRPLHOPLIW-UHFFFAOYSA-N CC(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C(=C1)C(F)(F)F spark 5.0 [] [] [] gram-positive +OIZNELPPMYNXST-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C(=C1)C(F)(F)F spark 6.0 gram-negative +IKDIKTLBIFREPH-UHFFFAOYSA-N BrC1=C(CN2N=NC(=N2)C2=CC=CC=C2)C=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +URVIYCUUDYECQL-UHFFFAOYSA-N BrC1=CC=C(C=C1)C1SCC(=O)N1C1=NC2=C(S1)C=CC=C2 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XYLUSPCVEHBNMU-UHFFFAOYSA-N CC1=CC(=CO1)C(=O)N1CCN(CC1)C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +UGIVKKYPJHLPFW-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=CC(=C1SC1=NC(=CN1)C1=CC=CC=C1)[N+]([O-])=O)C(F)(F)F spark 7.0 5.0 gram-positive +LEIVFIRDFAJXDA-UHFFFAOYSA-N NC1=CC(=C(OC2=CC=C(Cl)C=C2)C=C1)C(F)(F)F spark 5.0 5.0 [] [] [] gram-positive +XNGJTYSNRWYPGZ-UHFFFAOYSA-N FC(F)C(F)(F)OC1=CC=C(NC(=O)NC2=CC(Cl)=CC=C2)C=C1 spark 6.0 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +VGUIFZMTBZKCDE-UHFFFAOYSA-N FC1=CC=C(C=C1)C(=O)CCCSC1=NC2=C(S1)C=C(Cl)C=C2 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KNFKXDQQCGJWBQ-UHFFFAOYSA-N FC(F)(F)C(=O)NC1=C(C#N)C2=C(CCCC2)S1 spark 5.0 gram-positive +FOOUFRGNBPSBTH-UHFFFAOYSA-N NS(=O)(=O)C1=CC=C(NC(=O)COC2=CC=C3C=CC=CC3=C2Br)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KSLGBKJDIOHFHM-UHFFFAOYSA-N BrC1=C2C=CC=CC2=CC=C1OCC(=O)N1CCCC1 spark 5.0 [] [] [] gram-negative +QJOWSVKRVRZCRV-UHFFFAOYSA-N ClC1=C(SC2=C1C=CC=C2)C(=O)NNC(=O)C1=CC=CO1 spark 5.0 [] [] [] gram-negative +FXRDWRSXBCHFGL-UHFFFAOYSA-N CC1=CC(OCC(=O)NNC2=CC=C(C=C2[N+]([O-])=O)[N+]([O-])=O)=CC=C1 spark 5.0 5.0 gram-positive +OBMAMYUWBOIUMR-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(NNC(=O)COC2=CC=C3C=CC=CC3=C2Br)C(=C1)[N+]([O-])=O spark 6.0 6.0 gram-positive +OOVIELMNYPKFQW-UHFFFAOYSA-N COC(=O)C1=CC=C(NC(=S)NC2=CC(Cl)=CC=C2)C=C1 spark 5.0 5.0 [] [] [] gram-positive +CUMBFVRFAVYNPQ-UHFFFAOYSA-N COC(=O)C1=CC=C(NC(=S)NNC2=CC=C(C=C2[N+]([O-])=O)[N+]([O-])=O)C=C1 spark 5.0 gram-negative +FUNPYIYGKISOAS-UHFFFAOYSA-N COC(=O)C1=CC=C(NC(=S)NNC(=O)C2=CC=CC(=C2)[N+]([O-])=O)C=C1 spark 5.0 gram-negative +HGIKUXPOATYUQZ-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C(C)(C)C spark 5.0 [] [] [] gram-negative +GVLIIWHUKAHNBA-UHFFFAOYSA-N O=C(NCC1=CC=CC=C1)C1=CC2=C(SC=C2)S1 spark 5.0 [] [] [] gram-negative +FAGPKYOCFLITQF-UHFFFAOYSA-N CCOC(=O)ON1C2N(COC3=C2C=CC=C3)C2=C(C=CC=C2)C1=O spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NRFLNEQVTZLTIA-UHFFFAOYSA-N OC(=O)C1=CC(=CC=C1NC1=CC=CC(=C1)C(F)(F)F)[N+]([O-])=O spark 5.0 gram-negative +YNTJZRWCLZSAER-UHFFFAOYSA-N CCCCOC(=O)C1=CC=C(NC2=CC=C(C=C2C(O)=O)[N+]([O-])=O)C=C1 spark 5.0 gram-positive +DIAITCRVSDAQBI-UHFFFAOYSA-N CN1C(SCC2=CC=CC=C2)=NC2=CC=CC=C12 spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OHJHTYUYGIQFIJ-BUHFOSPRSA-N BrC1=CC(=CC=C1)N1NC(=O)\C(C1=O)=C1/C(=O)NC2=C1C=CC=C2 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DOHQIYZZZVGSSU-YFHOEESVSA-N CCC1=CC=C(\C=C2/NC(=S)NC2=O)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +XCBAUQGQXBVYFX-OQLLNIDSSA-N CC(C)OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1\SC(=S)NC1=O spark 6.0 6.0 [] [] [] gram-positive +JMPYRSSUJVZKAV-YRNVUSSQSA-N CCCOC1=C(OCC)C=C(\C=C2\NC(=S)NC2=O)C=C1Br spark 5.0 [] [] ['Alkaloids'] gram-positive +UMUJBPDKNVZJPK-UHFFFAOYSA-N CCCOC1=CC=C(OCCSC2=NC3=CC=CC=C3N2CCO)C=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZQFILRGSOBPZPK-UHFFFAOYSA-N BrC1=CC=C2N=C(NC2=C1)SCCOC1=CC=CC=C1 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XIMSCYRWJXYCRN-UHFFFAOYSA-N [O-][N+](=O)C1=C(OCC2=CC=C(Cl)C=C2)C=CC(C=C(C#N)C#N)=C1 spark 6.0 gram-negative +QMSVTFAVYLZFJD-UHFFFAOYSA-N CC1=C(COC2=CC=C(Br)C=C2)C=C(S1)C=C(C#N)C#N spark 5.0 gram-negative +NMMCBQSDSYUZSK-UHFFFAOYSA-N CC1=CC(C)=C(C=C(C#N)C#N)C=C1COC1=CC=CC=C1Br spark 5.0 gram-negative +MGYUZEHGUJOHTD-UHFFFAOYSA-N CC1=C(COC2=CC=CC=C2Br)C=C(S1)C=O spark 5.0 [] [] ['Polyketides'] gram-negative +ZIFBPVMXBVPBKT-UHFFFAOYSA-N CC1=CC(C)=C(C=O)C=C1COC1=CC=C(Br)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KBPWOBUVQNHPCG-UHFFFAOYSA-N CC1=C(COC2=CC=C(Cl)C=C2C)C=C(S1)C=O spark 5.0 [] [] [] gram-negative +OHGNUZVGGVERPY-UHFFFAOYSA-N COC(=O)C1=CC=C(C=C1)C(=S)NC(=S)NNC1=CC=CC=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CUCUKLJLRRAKFN-MCEAHNFKSA-N CC(=O)C1C(=O)C=C2OC3=C(C(C)=O)C(O)=C(C)C(O)=C3[C@@]2(C)C1=O spark 6.0 5.0 ['Usnic acid and derivatives'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +BNJMAOUJRSSOLL-UHFFFAOYSA-N CCN1C(=CC=C1C1=CC=CC=C1)C(O)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +SPCAAIOJZDAILR-UHFFFAOYSA-N CCC1=C(NC(=C1)C(=O)C(F)(F)F)C1=CC=CC=C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FGFXTJXKYUNNBQ-ATVHPVEESA-N CCN(CC)C1=CC=C(\C=C2/SC(=S)N(CC3=CC=CO3)C2=O)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +KAGLMPJIJKYNOE-UHFFFAOYSA-N NNC(=O)C1=CC=C(COC2=CC3=C(C=CC=C3)C=C2)O1 spark 5.0 [] [] ['Polyketides'] gram-negative +WMXMIOXHTDSIIA-UHFFFAOYSA-N CSC1=NN=C(COC2=CC=C(C=C2)C(C)(C)C)N1C1=CC=CC=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WBWNPEFATFFRBL-UHFFFAOYSA-N CCCCOC(=O)C1=CC(=C(SC2=NC3=C(N2)C=CC=C3)C(=C1)[N+]([O-])=O)[N+]([O-])=O spark 6.0 gram-positive +DHXWVWPVLLJSRG-UHFFFAOYSA-N C1CCCC2(CC1)NC1=CC=CC3=CC=CC(N2)=C13 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DNAGZCHFYMPFJQ-UHFFFAOYSA-N ClC1=C(Cl)C=C(NC(=O)CNCC2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YJTIAUICMDOTEH-UHFFFAOYSA-N OCCCNC1=NC=NC2=C1C1=C(CCC1)S2 spark 5.0 [] [] ['Alkaloids'] gram-negative +CLAUILOONBESSQ-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)C1=NC2=CC=CC=C2C(NCCO)=N1 spark 5.0 [] [] ['Alkaloids'] gram-positive +IKFFKHBEKDTROE-UHFFFAOYSA-N BrC1=C(NC(=O)CCC2=CC=CC=C2)C=CC=C1 spark 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +WJAKPJSSBXGKJS-UHFFFAOYSA-N BrC1=CC(NC(=O)CCCC2=CC=CC=C2)=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NOCTYDBFKZROLD-UHFFFAOYSA-N CC(=O)C1=CC=C(NC(=O)C2CC=CCC2C(=O)OCC2CCCO2)C=C1 spark 5.0 [] [] [] gram-negative +PYPKMTQATULSPJ-UHFFFAOYSA-N O=C(CCC(=O)OCC#C)NCC1CCCCCC1 spark 5.0 gram-negative +QRKJOEDGVGFSHE-UHFFFAOYSA-N FC1=CC=C(C=C1)C(=O)NC1=CC=C(Br)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JWEKUSIKBDGEPU-UHFFFAOYSA-N CC#CCCC(=O)NC1=CC(=CC=C1)C(O)=O spark 5.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZAWKFVYHGXRMLA-UHFFFAOYSA-N CCCOC1=CC=C(C(=O)C2=CC=CS2)C(O)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XNGFPOPFNVFCFM-UHFFFAOYSA-N COC1=CC(SC2=CC(OC)=C(N)C=C2)=CC=C1N spark 5.0 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +DXGLGDHPHMLXJC-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +QJKMHPKLQHHDPH-UHFFFAOYSA-N CC(C)NC1=CC=C(C=C1)N1N=C2C=CC=CC2=N1 spark 6.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BZPZCLKICHQSKO-UHFFFAOYSA-N CC(C)NC1=CC=C(C=C1)N1N=C2C=CC=CC2=[N+]1[O-] spark 5.0 gram-negative +CHNWLKJYOVQXOG-UHFFFAOYSA-N CC1=CC(SC2=CC(C)=CC=C2O)=C(O)C=C1 spark 5.0 [] [] [] gram-positive +VXAKYUAEEDTDNG-UHFFFAOYSA-N CC(C)(C)C1=CC(C(=O)OC2=CC=CC=C2)=C(O)C=C1 spark 5.0 [] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +UPQKHPOKYABLRP-UHFFFAOYSA-N CC1=CC=C(C=C1)C1=CSC(=N1)C1=CC=CN=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FKPRMBALMBKHSN-UHFFFAOYSA-N COC1=CC=C(C=C1F)C1=CSC(=N1)C1=CC=CN=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AXGOIWABOVKPLH-UHFFFAOYSA-N CC1=CC(C)=C(OCC(=O)NC2=C(C=CC=C2)[N+]([O-])=O)C(C)=C1 spark 5.0 gram-negative +JUUAHDPJTDEAOL-UHFFFAOYSA-N CC1=C(C=CC=C1)C(=O)N1CCN(CC1)C1=CC(Cl)=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FEPKJTDJZSGUFN-ZHACJKMWSA-N CCOC(=O)C1=CC=CC(NC(=O)\C=C\C2=C(Cl)C=CC=C2)=C1 spark 5.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +OBLXUISPGDVAOZ-UHFFFAOYSA-N FC1=CC=CC(NC(=O)NC2=CC=C(C=C2)C(F)(F)F)=C1 spark 6.0 5.5 [] [] [] gram-positive +LYUKENSPVKLNOI-UHFFFAOYSA-N COC1=CC(NC(=O)NC2=CC=C(C=C2)C(F)(F)F)=CC=C1 spark 5.0 [] [] [] gram-negative +VXOJBDZXJQFGSL-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(C=C1)C(C)(C)C spark 5.0 [] [] [] gram-negative +DGDUMIJWQJXZHG-UHFFFAOYSA-N FC(F)(F)C1=CC=C(NC(=O)NC2=CC=CC(Cl)=C2)C=C1 spark 6.0 [] [] [] gram-negative +PTLTXLHNXQBJCQ-UHFFFAOYSA-N CC1=CC=C(CNC(=O)CCCCC2=CC=CS2)C=C1 spark 5.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +JMZPRCHCZLBEJI-UHFFFAOYSA-N COC1=CC=C(CCNC(=O)C2=CC=CC=C2F)C=C1 spark 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +AUIKGCHIBMIXGE-UHFFFAOYSA-N FC1=CC=CC=C1NC(=O)CCCCC1=CC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ATFKJQXECXNCLT-UHFFFAOYSA-N NC1=C(C#N)C(C2=CC(Br)=CS2)C(C#N)=C(N)O1 spark 5.0 gram-positive +NWJHRHPHLFSLHG-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=CC(=C1)C(=O)NNC(=O)C1=CC=C(COC2=CC=C3CCCC3=C2)C=C1)[N+]([O-])=O spark 6.0 gram-negative +FLZYDZHFFHUFDK-UHFFFAOYSA-N COC(=O)C1=CC=C(OCC2=CC=CC(F)=C2)C(OC)=C1 spark 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +XGKBGPIFTCAWAZ-UHFFFAOYSA-N COC(=O)C1=CC=C(COC2=C(Br)C=CC=C2)C=C1 spark 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +BOCBDQIZNZCOPX-UHFFFAOYSA-N CC1=CC=CC(NC(=O)C2=CC=CC(Br)=C2)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +IFOWMXSPQGDOIN-UHFFFAOYSA-N CC1=CC=CC(NC(=O)COC2=CC=CC(Br)=C2)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +GQGMHLMNWTXHKP-UHFFFAOYSA-N CC1=CC=CC(NC(=O)COC2=CC=C(Cl)C(C)=C2)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DOFIDSAUNIUPOY-UHFFFAOYSA-N CCC(=O)NC1=CC=CC(=C1)C1=NC2=CC=CC=C2O1 spark 5.0 [] [] [] gram-negative +BTDSMOAKJWXTOF-SXNMHBTQSA-N C\C=C\C=C\C(=O)NC1=CC(\C=C\C(=O)C2=CC=CC=C2)=CC=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MGWUMZFAYGKELJ-JXMROGBWSA-N CSC1=CC=C(\C=C\C(=O)C2=CC=CC(N)=C2)C=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WZSXONGRHIREGE-FNORWQNLSA-N NC1=CC=CC(=C1)C(=O)\C=C\C1=CC=C(Cl)C(Cl)=C1 spark 5.0 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +WABKXUJDYXWQAT-UHFFFAOYSA-N OC1=C(NC(=O)C2=CC=C(C=C2)[N+]([O-])=O)C=C(Cl)C=C1 spark 5.0 5.0 gram-positive +OJCHLPLCXCRQDX-UHFFFAOYSA-N CC(C)C1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RKXMPSCTGRFVJB-UHFFFAOYSA-N CC1=C(C(=O)NC2=NC=C(S2)[N+]([O-])=O)C(=NO1)C1=CC=CC=C1Cl spark 5.0 gram-positive +ZSFFGPHZCPDFSY-UHFFFAOYSA-N CCOC1=CC=C(NS(=O)(=O)C2=CC=C(Br)C=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XZKRZIRFLSOVKD-UHFFFAOYSA-N CCC(C)C1=CC=C(NS(=O)(=O)C2=CC=C(Br)C=C2)C=C1 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +FFXCMVBCBQHGCP-UHFFFAOYSA-N COC1=CC=C(NC(=O)C2=C(Br)C=CC=C2)C(=C1)[N+]([O-])=O spark 5.0 gram-negative +CQYQVYUEFHKARR-UHFFFAOYSA-N COC(=O)C1=NOC(=C1)C1=CC=CC=C1OC spark 5.0 [] [] [] gram-negative +ASIBUNNVWBWQKS-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1NC(=O)CCC1=CC=C(OC)C=C1 spark 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OZJYBWSKNREKCJ-UHFFFAOYSA-N CCOC1=CC(=CC=C1OCC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C1C2=C(NN=C2C)OC(N)=C1C#N spark 5.0 gram-positive +WVXNAAKNSSYKSN-UHFFFAOYSA-N COC1=CC=C(C=C1COC1=C(Cl)C=CC=C1)C1C2=C(NN=C2C)OC(N)=C1C#N spark 5.0 [] [] ['Alkaloids'] gram-positive +JKBWBLKRNREJSN-UHFFFAOYSA-N COC1=CC=C(C=C1CN1CCCC2=C1C=CC=C2)C1C2=C(NN=C2C)OC(N)=C1C#N spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MBESALXMWMFICO-UHFFFAOYSA-N COC1=C(OCC2=C(Cl)C=C(F)C=C2)C=CC(C=O)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RWFBRUQCEROCJA-UHFFFAOYSA-N CCOC1=C(OCC2=CC=CC=C2)C(Br)=CC(C=O)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FQXPCUSCIXPYMA-UHFFFAOYSA-N COC1=CC=C(C=O)C=C1CSC1=NC2=C(S1)C=CC=C2 spark 5.0 [] [] [] gram-negative +GCYALQIJKANHDI-UHFFFAOYSA-N BrC1=CC=C(CN2C=C(C=O)C(=N2)C2=CC=CC=C2)C=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OCUVTDWXHMAOCH-UHFFFAOYSA-N COC1=C(OCC2=CC(Cl)=CC=C2)C(Br)=CC(C=O)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OTLSMICKILTJEI-UHFFFAOYSA-N ClC1=CC=CC=C1COC1=CC=CC(C=O)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DCFLHKOWKJTAAZ-UHFFFAOYSA-N S=C(NNC1=CC=CC=C1)NC1CCCCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +GGMWECHOWWCLRU-UHFFFAOYSA-N CC(C)(C1=CC(Cl)=C(N)C=C1)C1=CC(Cl)=C(N)C=C1 spark 5.0 [] [] [] gram-negative +PJICANHHEXHVTN-UHFFFAOYSA-N CC1=CC(O)=CC=C1SC1=C(C)C=C(O)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JKSIXXOEIXUYFW-UHFFFAOYSA-N ClC1=CC=C(OC(=O)C2=CC=CC=C2)C=C1 spark 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +IBNFPRMKLZDANU-UHFFFAOYSA-N CC1=CC(SC2=CC(C)=C(O)C=C2)=CC=C1O spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +NFXCSNZGUWSLTN-UHFFFAOYSA-N CN1C(SC2=C(C=C(C=C2)[N+]([O-])=O)C(F)(F)F)=NN=C1C1=CC=CC=C1 spark 5.0 gram-negative +FXPVOLWQNNGFHA-UHFFFAOYSA-N CCOC(=O)C1=C(N)SC(=C1C)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ASWPAWOLEVHEGA-CSKARUKUSA-N CC1CCC2=C(C1)SC(NC(=O)\C=C\C1=CC=CC=C1)=C2C(N)=O spark 5.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Amino acids and Peptides'] gram-negative +FVNKTTNFZIEPLK-UHFFFAOYSA-N COC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C2C=CC=CC2=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GHVBPCSXZOONJF-UHFFFAOYSA-N CCCCNC(=O)C1=C2C=CC=CC2=NC(=C1C)C1=CC=CC(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SBWULAPSFQRDMP-SDQBBNPISA-N [O-][N+](=O)C1=CC2=C(OCO2)C=C1\C=C1\C(=O)NC(=S)N(C1=O)C1=CC=CC=C1 spark 5.0 gram-negative +POYBRXIEWRHAQS-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)C1=CSC(=N1)N1CCN(CC1)C(=O)C1=CC=CC=C1 spark 5.0 gram-negative +NBVMTQCFEVQJNA-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(O1)C(=O)N1CCCC2=C1C=CC=C2 spark 5.0 6.0 gram-negative +XWCBSVLTKBEFJZ-UHFFFAOYSA-N CC1=CC=CC(N2CCN(CC2)C(=O)C2=C(Cl)C=C(C=C2)[N+]([O-])=O)=C1C spark 5.0 gram-negative +BMUIAVGWMXNIGF-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)S(=O)(=O)NC1=C(Br)C=CC=C1 spark 5.0 gram-negative +XISBJSKRIUOROR-UHFFFAOYSA-N CC1=NC(SC2CC(=O)N(C2=O)C2=CC=C3C=CC=CC3=C2)=NC=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +WPHOHIBVODROFD-UHFFFAOYSA-N CC1=CC=C(NC2=NC(NC3=CC=C(C)C=C3)=NC(NN)=N2)C=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PDGANJZDCRNMAN-UHFFFAOYSA-N OC1=CC=C(Cl)C=C1C1=CC(=NO1)C(F)(F)C(F)F spark 5.0 [] [] [] gram-negative +ABKSQOQWLREKRE-UHFFFAOYSA-N OC1=CC=C(Cl)C=C1C1=NOC(=C1)C(F)(F)C(F)F spark 5.0 [] [] [] gram-negative +PWKRIODDUZOFDI-UHFFFAOYSA-N OC1=CC=C(C=C1C1=NNC(=C1)C(F)(F)C(F)F)[N+]([O-])=O spark 5.0 5.0 gram-positive +ZYTNMXQOLCHRNR-UHFFFAOYSA-N OC1=CC=CC=C1C1=NN(C(=C1)C(F)(F)F)C1=CC=CC=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IPFOYDDPKQTVGN-GORDUTHDSA-N COC1=CC=C(\C=C\C2=NNC(=C2)C(F)(F)F)C=C1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +IJVRXFZXIBVTPI-UHFFFAOYSA-N ClC1=CC=C(NC(=S)SCCOC(=O)NC2=CC=CC=C2)C=C1Cl spark 6.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +AAWIRSVXWZLATJ-MDZDMXLPSA-N CC1CCN(CC1)C(=O)\C=C\C1=C2C=CC=CC2=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HIIOVTJNHAUNAQ-UHFFFAOYSA-N CC1=C(C)C(C(N)=O)=C(NC(=S)NC2=CC=CC=C2)S1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OQFXOQCWZNEYID-GQCTYLIASA-N ClC1=C(Br)C=CC(NC(=O)\C=C\C2=CC=CO2)=C1 spark 6.0 [] [] [] gram-negative +WARQDHRJZQJNLA-CSKARUKUSA-N CC1=CC=C(OC(=O)\C=C\C2=CC=CC=C2)C(Br)=C1 spark 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +SKYXXBMKTWVHQW-UHFFFAOYSA-N CN(CC1=CC=CC=C1)C(=O)COC1=CC=C2C=CC=CC2=C1Br spark 5.0 [] [] [] gram-negative +HSQMYUHJRKUDJS-UHFFFAOYSA-N CC(C)C1=C(OCC(=O)NCC2=CC=CC=C2)C=C(C)C(Br)=C1 spark 5.0 [] [] ['Terpenoids'] gram-negative +JLWDBURHXRAYOB-UHFFFAOYSA-N CC1=CC=C(C=C1Br)C(=O)NC1=C(C=CC=C1)C#N spark 5.0 [] [] [] gram-negative +YVKMSZIPIXQELB-UHFFFAOYSA-N CC1=CC=C(C=C1Br)C(=O)NC1=CC=C(F)C=C1 spark 5.0 [] [] [] gram-negative +WTZBOUJJXIDLCY-UHFFFAOYSA-N CC1=C(C=CC=C1)C(=O)NC1=CC(Cl)=C(Br)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KJFDGACHNSDKAG-UHFFFAOYSA-N FC1=CC=C(NC(=S)NC2=CC=C(Br)C=C2)C=C1 spark 5.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +BYKNPACEXBDCPQ-UHFFFAOYSA-N FC1=CC=C(NC(=S)NC2=CC=C(Br)C(Cl)=C2)C=C1 spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +TZQSHKZRXFRLTJ-UHFFFAOYSA-N [O-][N+](=O)C1=C(Cl)C=CC(NC(=S)NC2=CC=C(F)C=C2)=C1 spark 5.0 5.0 gram-positive +OYHQVQBHPMKCJQ-UHFFFAOYSA-N ClC1=CC(NC(=O)CCC2=CC=CC=C2)=CC=C1Br spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UEFWJESOIQKCQW-UHFFFAOYSA-N ClC1=C(Br)C=CC(NC(=O)C2=CC=CS2)=C1 spark 6.0 [] [] [] gram-negative +QMDJQHAPHVNOSN-TWGQIWQCSA-N CSC1=CC=C(\C=C(\C#N)C(N)=S)C=C1 spark 5.0 gram-positive +OQJDQDXEQHXDSP-UHFFFAOYSA-N [O-][N+](=O)C1=C(Cl)C=CC(NC(=O)NC2=CC=CC=C2)=C1 spark 5.0 gram-negative +XLJTYOFRVPJNSS-UHFFFAOYSA-N FC(F)(F)C(=O)NC1=CC=C(OC2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VXWDXTGGNHPFTP-UHFFFAOYSA-N ClC1=CC=C(C(=O)NC2=C(C=CC=C2)C#N)C(Cl)=C1 spark 5.0 gram-negative +NKJDFVJRAJWNKC-UHFFFAOYSA-N CC1=NN(C2=C1C(C1=C(Cl)C=CC=C1)C(C#N)=C(N)O2)C1=CC(Cl)=CC=C1 spark 5.0 5.0 gram-positive +BVJMGXZIJYZNHC-UHFFFAOYSA-N CC1=CC(C)=C(NCCOC2=CC=CC=C2)C=C1 spark 5.0 [] [] [] gram-negative +ALWRPPLYUPROBE-UHFFFAOYSA-N CC1=CC=C(OCC(=O)NC2=CC(Cl)=C(Br)C=C2)C=C1 spark 5.0 [] [] [] gram-negative +UZCVJOOOXURSFD-UHFFFAOYSA-N ClC1=CC(Cl)=C(Cl)C=C1NC(=S)NC1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZRRBAZPTYVNIAS-UHFFFAOYSA-N COC1=CC=C(CCNC2=CC=C(C)C=C2)C=C1 spark 5.0 [] [] [] gram-negative +BAXCVXBXTDLONH-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(NNC2=CC=CC=C2)C(=C1)[N+]([O-])=O spark 5.0 5.0 gram-positive +IRJSEDXHIKGWBZ-UHFFFAOYSA-N ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2C(=O)C2=CC=CC=C2)C=C1 spark 5.0 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VTLUOYOJJPBRAG-UHFFFAOYSA-N CC(OC1=CC=C(Cl)C=C1Cl)C(=O)NNC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O spark 6.0 6.0 gram-positive +PSWPAWHXRQPIGW-DHZHZOJOSA-N COC1=C2C=CC=CC2=C(\C=C(/C#N)C(N)=S)C=C1 spark 5.0 gram-positive +UVDHXQBYZSKOPE-JXMROGBWSA-N FC1=C(\C=C\C(=O)C2=CC=C(Cl)C=C2)C=CC=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LCUFGDBHLKLNJM-UHFFFAOYSA-N CC(NC(=S)C1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FYIMLKPLYFXRDM-UHFFFAOYSA-N CC1=CC=C(NC(=O)C2=CC=C(F)C=C2)C=C1 spark 5.0 [] [] [] gram-negative +GFPNQHDBSALTEN-UHFFFAOYSA-N COC1=CC=C(NC(=O)C2=C(C)C=CC=C2)C(=C1)[N+]([O-])=O spark 5.0 gram-negative +XDMPCVOHLCMAOK-UHFFFAOYSA-N [O-][N+](=O)C1=CC(Br)=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1 spark 7.0 gram-negative +NDUHRNRCJCYURE-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=C(NNC(=O)C2=CC(Br)=CC=C2)C=C1)[N+]([O-])=O spark 5.0 6.0 gram-negative +PEAHMAMASZZAPP-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)NC1=CC(Cl)=C(Br)C=C1 spark 5.0 5.0 [] [] [] gram-positive +RCOAMPMLMBJXBZ-UHFFFAOYSA-N [O-][N+](=O)C1=CC(NC(=S)NC2=CC=CC=C2)=CC=C1Cl spark 5.0 5.0 gram-positive +NERONVMZIDSIRT-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)NC1=NC(=CS1)C1=CC=CC=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +WOSKCTBGZNPHLL-RMKNXTFCSA-N FC1=CC(F)=C(COC(=O)\C=C\C2=CC=CC=C2)C=C1 spark 5.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +SOSNXSLGSJAVRV-UHFFFAOYSA-N COC1=C(C(O)C2=CC=CS2)C2=C(C=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HHLYBVWIUUMIBQ-UHFFFAOYSA-N COC1=CC=CC=C1C(=O)NC1=CC=CC(F)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CQUSEXTURMSIFX-UHFFFAOYSA-N FC1=C(NC(=O)C2=CC=C(CN3C=C(Cl)C=N3)C=C2)C=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DNVAVMKFCXIQOH-UHFFFAOYSA-N ClC1=CC(NC(=O)C2=CC=C(CN3C=C(Br)C=N3)C=C2)=CC(Cl)=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ODJMJEOJZGQCCD-UHFFFAOYSA-N OC1CCCC2=C1NC1=C2C=C(Br)C=C1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SCVSOCKPTMECIE-UHFFFAOYSA-N CCCC1=CC=C(OCCNC(=O)C2=CC=C3C=CC=CC3=N2)C=C1 spark 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MHSGMWJKCNERBP-UHFFFAOYSA-N COC(C1=CC=CS1)C1=CNC2=CC=CC=C12 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IVYSYWZDWKLKOO-UHFFFAOYSA-N SC1=NC2=C(S1)C=CC(=C2)C(=O)N1CCCC1 spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +VLYXKVPIMSSQCH-UHFFFAOYSA-N OC1=CC(=O)C2=C(N1)N=C(NCC1=CC=CC=C1)S2 spark 5.0 [] [] ['Alkaloids'] gram-positive +MVHCWIZQTNTNAJ-UHFFFAOYSA-N CCN(CC)C1=CC2=C(C=C1)C(C1=CSC=C1)C(C#N)=C(N)O2 spark 5.0 5.0 gram-positive +KWGRQYLAFQVFMB-UHFFFAOYSA-N COC1=C(Br)C=C(C=C1)C(=O)NCCC1=CCCCC1 spark 5.0 [] [] [] gram-negative +QCOLGVKUVYDFCA-UHFFFAOYSA-N CCCOC(=O)C1=CC=C(NC(=O)COC2=C(OC)C=CC=C2)C=C1 spark 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +YORPFHGIAZMAHQ-UHFFFAOYSA-N COC1=CC=CC=C1OC(=O)COC1=C(C)C=C(Cl)C=C1 spark 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +VDWLCYCWLIKWBV-UHFFFAOYSA-N O=S(=O)(N1C=CC2=C1C=CC=C2)C1=CC=CC=C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XNNIQLMSLLNHOU-UHFFFAOYSA-N S=C(NCC1=CC=CC=C1)C1=NC=CC=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BOXPADXBMOGYIS-UHFFFAOYSA-N CCC1=CN=C(C=C1)C(=S)NC1=CC=CC=C1 spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RWBJTQONXXLRDN-UHFFFAOYSA-N CCC(C)(C)C(=O)NC1=NC2=CC=C(OC)C=C2S1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FLUJDWNFMMMLFN-UHFFFAOYSA-N FC1=CC=C(C=C1)C(=O)NCCC1=CCCCC1 spark 5.0 [] [] [] gram-negative +HKVKCDLMRXBIRF-UHFFFAOYSA-N CC1CCN(CC1)C(=O)COC1=CC=C(Br)C(C)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ROEMXUZEKFCVAB-UHFFFAOYSA-N CCC(=O)NC(=S)NNC(=O)COC1=CC=C(C)C=C1 spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +ZUOMTNOUMSHDOH-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NNC(=O)COC1=CC=CC=C1 spark 5.0 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +LSMGDGVWGIZQQX-UHFFFAOYSA-N CC1=CC(=CC=C1)C(=O)NNC(=S)NC(=O)C1=CC=CC=C1 spark 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +HOSXTTDNAFCQFA-UHFFFAOYSA-N O=C(CCC1=CC=CC=C1)NNC(=S)NC(=O)C1=CC=CC=C1 spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +AUZQBPGPFIDEJG-UHFFFAOYSA-N CC(C)(C)C1=CC=C(OCC(=O)NC2=NC=CS2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OVYLJYDIBGEEID-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)CCC1=CC=CC=C1 spark 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +HEPGBNDABKHDHR-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C1=CC=C(Cl)C=C1Cl spark 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +DYGBQOVSLDNOOJ-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)C1=CC=CC=C1C spark 5.5 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +LVYDELZFKNPPPV-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)COC1=CC=CC=C1 spark 6.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +DQTNTQPYAZWWTJ-UHFFFAOYSA-N ClC1=CC=C(NC(=O)NC2=CC(=CC=C2)C#N)C=C1 spark 6.0 gram-negative +GBRLJASBMJWAOD-GQCTYLIASA-N COC(=O)C1=C(N)SC(\C(C)=C\C#N)=C1C spark 5.0 gram-negative +GUPFBEZHZBWXGE-UHFFFAOYSA-N N#CC(=CC1=CC=CC(OCC2=CC=CC=C2)=C1)C#N spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +LXOVYIODWSVIHC-UHFFFAOYSA-N COC1=C2C=CC=CC2=C(C=C(C#N)C#N)C=C1 spark 5.0 gram-negative +VVFHKNPLMUVKSV-UHFFFAOYSA-N S=C(NC1=CC=CC=C1)N1CCC2=C1C=CC=C2 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +ALHIWRKDDCLJTD-UHFFFAOYSA-N FC1=CC=C(NC(=S)NNC(=O)NC2=CC=CC=C2)C=C1 spark 5.0 [] [] [] gram-positive +SIYQHQJJYPAQMH-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)NC1=CC(OC)=NC(OC)=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MSVJNYKEASNFGA-UHFFFAOYSA-N CC(C)(C)NC(=O)COC1=C(Cl)C=C(Cl)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KCXMESKGSIQKBZ-UHFFFAOYSA-N BrC1=C2C=CC=CC2=CC=C1OCC(=O)NCC1CCCO1 spark 5.0 [] [] [] gram-negative +LLHOXTVMJXVYPQ-UHFFFAOYSA-N CC1=CC=C(OCC(=O)NCCC2=CCCCC2)C=C1 spark 5.0 [] [] [] gram-negative +XVYMRDAENSFXPV-UHFFFAOYSA-N CC1=CC=C(OCC(=O)N2CCCC3=C2C=CC=C3)C=C1 spark 5.0 [] [] [] gram-negative +MCIAGORSNUAPLG-UHFFFAOYSA-N CC1=CC=C(NC(=S)NNC(=O)NC2=CC=CC=C2)C=C1 spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-positive +UBTJZUKVKGZHAD-UHFFFAOYSA-N COC1=CC=C(C=C1)C(OCC1OC(CC1O)N1C=C(C)C(=O)NC1=O)(C1=CC=CC=C1)C1=CC=C(OC)C=C1 spark 5.0 [] [] [] gram-negative +SJKNLGFGOFDDJI-UHFFFAOYSA-N COC(=O)C1=CC=C(C=C1)C1NC2=CC=CC3=C2C(N1)=CC=C3 spark 5.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZGSXAZRGUJZVBY-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1NC2=CC=CC3=C2C(N1)=CC=C3 spark 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZZITYBWBAALKMX-UHFFFAOYSA-N FC1=NC(N2CCNCC2)=C(F)C(SC2=CC=C(Cl)C=C2)=C1F spark 5.0 [] [] ['Alkaloids'] gram-negative +LJJABSUGKJEQBT-MHWRWJLKSA-N CC1=CC=C(O1)\C=C(/C#N)C(=O)N1CCC2=C(C1)C=CC=C2 spark 5.0 gram-negative +OPDBGPSIRGGXRM-UHFFFAOYSA-N CC(C)C1=C(OCCSC2=C3N=CNC3=NC=N2)C=CC(C)=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +GLOZWQPXJZJOHF-DHZHZOJOSA-N O=C(\C=C\C1=CC=C(C=C1)N1CCOCC1)C1=CC=CC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +REVPGOLHMOVLAR-UHFFFAOYSA-N CC1=C(C)C(OCC(=O)NC2=CC=CC(NC(=O)C3=C(Cl)C=CC=C3)=C2)=CC=C1 spark 5.0 [] [] [] gram-negative +DKXQPRSAZALAHM-UHFFFAOYSA-N CCCCOC(=O)C1=C(Cl)C=CC(=C1)C1=CC=C(O1)C=C1C(=O)NC(=S)NC1=O spark 5.0 5.0 [] [] [] gram-positive +ZWUPBIAXPGMKAI-GDNBJRDFSA-N CC1CC2=C(O1)C=CC(\C=C(\C#N)C1=NC3=C(N1)C=CC=C3)=C2 spark 5.0 gram-negative +ARGRSTCCCCBZDF-UHFFFAOYSA-N CC1=C(C)C(OC(=O)C2=CC=CC=C2Br)=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WIDIYOTVXYFVPH-UHFFFAOYSA-N CCCNC(=O)CCCOC1=C(Cl)C=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +TZBWPIDJEOUAMD-UHFFFAOYSA-N FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CS2)=C1 spark 5.0 [] [] [] gram-negative +UHXWIAPTKGFVPY-UHFFFAOYSA-N COC1=CC=C(Cl)C=C1NC(=O)C1=CC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FETPZLCBQCVISN-UHFFFAOYSA-N ClC1=CC=C(C=C1)S(=O)(=O)N(CC#N)CC#N spark 5.0 gram-negative +OKXHMBXWZHCSMR-UHFFFAOYSA-N CC1=CC=C(C=C1)S(=O)(=O)N(CC=C)CC=C spark 5.0 [] [] [] gram-negative +SEUCUYPQXKDFFJ-VMPITWQZSA-N COC1=CC=C(C=C1)S(=O)(=O)N1CCN(C\C=C\C2=CC=CC=C2)CC1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CRDOUDVYCYWRHC-UHFFFAOYSA-N CC1=CC(C)=C(C(C)=C1)S(=O)(=O)NC1=C(F)C=CC=C1 spark 5.0 [] [] [] gram-negative +HULYOXUNBHPFPE-UHFFFAOYSA-N ClC1=CC(=C(Cl)C=C1)S(=O)(=O)N(CC=C)CC=C spark 5.0 [] [] [] gram-negative +PENLIVCYEQPEGG-UHFFFAOYSA-N COC1=CC=C(C=C1)S(=O)(=O)N1CCC(CC2=CC=CC=C2)CC1 spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +YEEAWRFGVWTGNG-UHFFFAOYSA-N CN(CC1=CC=CC=C1)S(=O)(=O)C1=C(Cl)C=CC(Cl)=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FKRPWDOQYZQUKC-UHFFFAOYSA-N FC1=CC=CC=C1C(=O)NC1=CC(=CC=C1)C(F)(F)F spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OXTPWMNCSBUYIY-UHFFFAOYSA-N CCCOC(=O)C1=CC=C(NC(=O)C2=CC=CC=C2F)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XHFJQORLFWAWEH-UHFFFAOYSA-N CCOC(=O)C1=CC=CC=C1NC(=O)C1=C(F)C=CC=C1 spark 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VVFCDDRLLQUPDV-UHFFFAOYSA-N COC(=O)C1=CC=C(NC(=O)C2=C(F)C=CC=C2)C=C1 spark 5.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FZMVZJOCYNSJOF-UHFFFAOYSA-N FC1=CC=C(C=C1)C(=O)N1CCC2=C1C=CC=C2 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +FLGZYXVZDQHQHI-UHFFFAOYSA-N ClC1=C(Cl)C=C(C=C1)C(=O)N(CC=C)CC=C spark 5.0 [] [] ['Alkaloids'] gram-negative +AQQVLXMXNOKDBH-UHFFFAOYSA-N CC1=C(C)C=C(C=C1)C(=O)NC1=NC=CC=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +UVQVUDAOGXPIHC-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C(=O)N1CCC2=C1C=CC=C2 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XMDMLODKMBTGHR-UHFFFAOYSA-N CC(C)C1=CC=C(NS(=O)(=O)CC2=CC=CC=C2)C=C1 spark 5.0 [] [] [] gram-negative +SJCNQDFPWTWNNW-UHFFFAOYSA-N CC(C)CCNS(=O)(=O)C1=C(Cl)C=CC(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MTIWLQRIJYZNBV-UHFFFAOYSA-N CCCC(C)C(=O)NC1=CC=C(Cl)C=N1 spark 5.0 [] [] ['Alkaloids'] gram-negative +XZPDPNTYFGSPDF-UHFFFAOYSA-N COC1=C(NC(=O)CC2=CC=CS2)C=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KWYPOOKIHKRMQW-UHFFFAOYSA-N CCC(C)C(=O)NC1=C(OC)C=CC(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +UQACLMGFODOEJL-UHFFFAOYSA-N COC1=C(NC(=O)C(C)OC2=CC=CC=C2)C=C(Cl)C=C1 spark 5.0 [] [] [] gram-negative +VQUYFATVWVWFBC-UHFFFAOYSA-N CCC(C)(C)C(=O)NC1=CC=CC(Br)=C1 spark 5.0 [] [] [] gram-negative +KEVKIDBZINYEKS-UHFFFAOYSA-N FC1=CC=C(NC(=O)CCC2=CC=CC=C2)C=C1F spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QAAZVTGEUBDNDX-UHFFFAOYSA-N COC1=CC=CC=C1NC(=O)CC1=CC=C(Br)C=C1 spark 5.0 [] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +QJOYKPASVOVSGN-UHFFFAOYSA-N CCCC(C)C(=O)NC1=CC=C(F)C(Cl)=C1 spark 5.0 [] [] [] gram-negative +QSLKMPCYTZULKZ-UHFFFAOYSA-N CC1=CC=CC(N2CCN(CC2)C(=O)C2=CC=C(Cl)C=C2)=C1C spark 5.0 [] [] [] gram-negative +VBZUJGAOPRQQCQ-UHFFFAOYSA-N BrC1=CC=CC(=C1)C(=O)N1CCN(CC2=CC3=C(OCO3)C=C2)CC1 spark 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +SYAKDLNNZQPEAH-UHFFFAOYSA-N COC1=CC=C2N=C(NC(=O)C3=CC=CO3)SC2=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +IDOWTVUOCPGLOL-UHFFFAOYSA-N CN(C)C1=CC=C(C=C1)C(=O)NC1=C(Br)C=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GEVXWXFKVIAPFP-UHFFFAOYSA-N CCOC1=C(C=CC=C1)C(=O)NCC1=CC2=C(OCO2)C=C1 spark 5.0 [] [] [] gram-negative +QNYYOVUUUBQLAP-UHFFFAOYSA-N ClC1=CC=C(CC(=O)N2CCN(CC3=CC4=C(OCO4)C=C3)CC2)C=C1 spark 5.0 ['Indolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +BZEJRAMJXJSULD-UHFFFAOYSA-N OC1=CC=C(Br)C=C1CNC1=CC=C2OCOC2=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WPNLNHUQOBDQTB-BQYQJAHWSA-N CC(C)CC1=CC=C(\C=C\C(=O)N2CCOCC2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NEWWTUAVLFUDDO-UHFFFAOYSA-N FC1=CC=C(C=C1)N1CCN(CC(=O)NC2=CC=CC=C2C#N)CC1 spark 5.0 gram-negative +ISQKIBNCTXDTKQ-UHFFFAOYSA-N CCCNC(=O)N1C=CC(=N1)C(=O)NC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +PBEKZABUTYAJJP-UHFFFAOYSA-N ClC1=CC=C(NC(=O)N2C=CC(=N2)C(=O)N2CCCCC2)C=C1Cl spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KLOQALMKTPJJIZ-UHFFFAOYSA-N CC1=C(C=CC=C1[N+]([O-])=O)C(=O)N1CCC(CC2=CC=CC=C2)CC1 spark 5.0 gram-negative +XITLYYYJJCGYJY-UHFFFAOYSA-N CCCOC1=CC=C(C=C1)C(=O)CCNC1=CC=CC(Cl)=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HSDDLWCCPVPLSC-UHFFFAOYSA-N FC(F)C(F)(F)OC1=CC=CC=C1NC(=O)NC1=CC(Cl)=CC=C1 spark 6.0 5.5 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-positive +JCUOIPAVBKYKBI-UHFFFAOYSA-N CC(NCC1=CC=CC(OCC2=CC=C(Cl)C=C2)=C1)C12CC3CC(CC(C3)C1)C2 spark 6.0 [] [] ['Terpenoids'] gram-negative +WTUDLAGIIXXVRZ-QINSGFPZSA-N [O-][N+](=O)C1=CC=CC=C1\C=C(\C#N)C(=O)NCCOC1=CC=CC=C1 spark 5.0 gram-negative +WZKWPPJSJDNMPI-UHFFFAOYSA-N COC1=C(C=CC=C1)N1CCN(CC1)C1=CC=C(C=C1Cl)C#N spark 5.0 [] [] ['Alkaloids'] gram-negative +DQINQNRRVLLLLW-UHFFFAOYSA-N CCCCOC(=O)C1=CC(=C(SC2=NC(C)=CC(C)=N2)C(=C1)[N+]([O-])=O)[N+]([O-])=O spark 5.0 gram-negative +FOJJXIRIMKCBPV-UHFFFAOYSA-N CCCCOC(=O)C1=CC(=C(SC2=CC=CC=C2)C(=C1)[N+]([O-])=O)[N+]([O-])=O spark 5.0 gram-negative +QYHHGXHCMUMLFR-UHFFFAOYSA-N NC1=CC=C(OC2=CC=C(C=C2)C2CCCCC2)C(=C1)C(F)(F)F spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MQTAFVZKDBAOJW-UHFFFAOYSA-N CCN(CC)C(=O)CSC1=NN=C(SCC2=CC=CC=C2)S1 spark 5.0 [] [] [] gram-negative +GNVWTXOONDMSAH-UHFFFAOYSA-N FC1=CC=C(C=C1)C1NC2=CC=CC3=C2C(N1)=CC=C3 spark 6.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RLCMKNKDDGFULL-UHFFFAOYSA-N CC(=O)C1=C(NC2=C1C=CC=C2)C1=CC=CC=C1 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CCXCKWUAHXLOMS-NKUHCKNESA-N [H][C@]1(CSC(N1)C1=COC2=C(C=C(C)C=C2)C1=O)C(O)=O spark 5.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +JZWLKNUJZAOEJT-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C(=O)NC1=CC(NC(=O)C2=CC(F)=C(F)C=C2Cl)=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YEVPWMFZZWJJMA-UHFFFAOYSA-N CC1N(CCN2C(C)=CC=C12)C1=NC(=CS1)C1=CC=C(Br)C=C1 spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DDENZXFCMXBNCW-UHFFFAOYSA-N COC(F)(C(=O)NC1=NC(=CS1)C1=CC=C(C)C=C1)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +FQGWMYMMDNHLLV-UHFFFAOYSA-N [O-][N+](=O)C1=NN(CC2=CC=CC=C2)C(=C1)C(=O)N1CCC2=C1C=CC=C2 spark 6.0 gram-negative +IDLXCLSMWNHOJJ-UHFFFAOYSA-N CN(CC1=CC=CC=C1)C1=NC(=CS1)C1=CC=C(C=C1)[N+]([O-])=O spark 6.0 gram-negative +JWEDNZOJOJECSJ-UHFFFAOYSA-N CCOC1=CC2=C(C=C1OCC)C(NCC2)C1=CC=C2C(CC3=CC=CC=C23)=C1 spark 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +VDBIBYQPNVBFQN-UHFFFAOYSA-N CC1=C(CCNC(=O)C2=C(Cl)C=C(F)C(F)=C2)C2=C(N1)C=CC(OC(F)(F)F)=C2 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OIXXHZQKBLHXNS-UHFFFAOYSA-N CC1=CC=C(NC(=O)CN2CCN(CC2)C2=CC=C(Cl)C=C2)C=C1Br spark 6.0 [] [] [] gram-negative +WCLCYRXUDJJPOU-UHFFFAOYSA-N CC1=C(CCNC(=O)CC2=CC=C(Cl)C=C2)C2=CC(OC(F)(F)F)=CC=C2N1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +IUFSMURCGAVHSH-UHFFFAOYSA-N NC(=O)OC1=C(Br)C2=CC=CC=C2C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WZRJTRPJURQBRM-UHFFFAOYSA-N CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1.COC1=CC(CC2=CNC(=N)NC2=N)=CC(OC)=C1OC spark 7.0 7.0 [] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +GSMOHSALURFGEO-UHFFFAOYSA-N CCCC1=C(CO)C(O)=CC=C1O spark 5.0 4.0 5.0 ['Simple aromatic polyketides'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +IJIVRVVHHDLZKV-UHFFFAOYSA-N CC1CCC2=C(C1)SC(NC(=O)C1=CC=C(Cl)C=C1)=C2C(O)=O spark 6.5 [] [] [] gram-negative +KGKJEASNJPLRRQ-UHFFFAOYSA-N CC(C)(C)C1CCC2=C(C1)SC(NC(=O)C1=CC=C(Cl)C=C1)=C2C(O)=O spark 5.0 [] [] [] gram-negative +DUJFDTGMUKWELI-UHFFFAOYSA-N OC(=O)C1=C(NC(=O)C2=CC=C(Cl)C=C2)SC2=C1CCCC2 spark 6.0 [] [] [] gram-negative +IGGNSAVLXJKCNH-UHFFFAOYSA-N OC(=O)CC1=CC(F)=CC(F)=C1 spark 2.0 [] [] [] gram-negative +WXNRYSGJLQFHBR-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C(=O)C1=CC=C(O)C=C1O spark 3.0 3.0 ['Acyl phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +SWGPIDCNYAYXMJ-UHFFFAOYSA-N ClC1=CC(C=O)=C(C=C1)N(=O)=O spark 4.0 4.0 [] [] [] gram-positive +PEEHTFAAVSWFBL-UHFFFAOYSA-N O=C1NC(=O)C=C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HFNSTSXXMAHKEJ-UHFFFAOYSA-N CC1=C(CC2=C(O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=O)CCC(C)(C)C1 spark 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +GAOZTHIDHYLHMS-GDMSFIFLSA-M CC[C@]1(CC[C@@H](O1)[C@@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@H](C)[C@H](OC)[C@@H](C)C([O-])=O)O1)[C@H]1O[C@@H](C[C@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C spark 6.0 ['Polyether ionophores'] ['Polyethers'] ['Polyketides'] gram-positive +YJQCOFNZVFGCAF-WPTOCQRYSA-N CC(C)CCCCCCCC\C=C\C(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)O[C@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O spark 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-positive +NSFFHOGKXHRQEW-AIHSUZKVSA-N CC[C@H](C)[C@@H]1N[C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2NC(=O)c3csc(n3)[C@@H](NC(=O)[C@H]3CSC(=N3)\C(NC(=O)[C@@H](NC(=O)c3csc(n3)[C@]3(CCC(=N[C@@H]3c3csc2n3)c2nc(cs2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC1=O)[C@@H](C)O)=C\C)[C@](C)(O)[C@@H](C)O)[C@H](C)O spark 7.0 ['RiPPs-Thiopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +RMIXHJPMNBXMBU-QIIXEHPYSA-N C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 spark 4.0 ['Macrotetrolides'] ['Polyethers'] ['Polyketides'] gram-positive +FEILMVGZFWHKPV-UHFFFAOYSA-N [H]N=C(N)CCNC(=O)c1cn(C)cc1NC(=O)c1cc(NC(=O)CN=C(N)N)cn1C spark 4.0 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-positive +CFCUWKMKBJTWLW-WZIVUMCRSA-N CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O spark 6.0 [] [] ['Polyketides'] gram-positive +KHLIFJVRJNYFGN-UHFFFAOYSA-N CCC(C)C(N)C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)CC)C(=O)NC1CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC2C=NC=N2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CCCN)NC1=O)C(C)CC spark 4.0 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FRXZTKQCZPGFDX-UHFFFAOYSA-N Cc1cc(O)c2C(=O)c3c(O)cc(O)c4C(=O)C(C)(C)C5=CC(=O)c1c2C5(O)c34 spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ACTOXUHEUCPTEW-JMRHEKERSA-N CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC2CCC(C(C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)N(C)C spark 6.0 4.0 ['Erythromycins', 'Tylosins'] ['Macrolides'] ['Polyketides'] gram-positive +DMUAPQTXSSNEDD-QALJCMCCSA-N CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C spark 6.0 4.5 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-positive +KKCBJFHILFTSFR-UHFFFAOYSA-M CN1C(=O)C=C(C)C2=C1C1=C3N(C(CC([O-])=O)CO1)C(=O)C=C(C)C3=C2 spark 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OUSPUHLKLKOYKY-UHFFFAOYSA-N CN1C(=O)C=C(C)C2=CC3=C4N(C(CNC(O)=O)COC4=C12)C(=O)C=C3C spark 5.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JKEBFHYTCZUXKC-ZHACJKMWSA-N CN(CC1=C(C)C2=C(O1)C=CC=C2)C(=O)\C=C\C1=CN=C2NC(=O)C(CC2=C1)NC(=O)OC(C)(C)C spark 8.0 7.0 [] [] [] gram-positive +IVQFSHLKPMWIHO-UHFFFAOYSA-N CC1=C(N2CC3CCNC3C2)C(F)=CN2C(=O)C(=CC(C3CC3)=C12)C(O)=O spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +LPFFKRSIFTURFF-UHFFFAOYSA-N CC1=C(N2CC3CCCNC3C2)C(F)=CN2C(=O)C(=CC(C3CC3)=C12)C(O)=O spark 7.5 6.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +DXXRUGBJXBQBCB-UHFFFAOYSA-N CN1C=C(C(O)=O)C(=O)C2=CC3=CC(F)=C(C=C3N=C12)N1CC(C)(N)C1 spark 6.5 [] [] ['Alkaloids'] gram-negative +OTNMRRPSGWSTAE-UHFFFAOYSA-N CCNC(=O)C1=CC2=C(N1)N=CC(=C2N1C=CC(=N1)C(F)(F)F)C1=CC(=CN=C1OC)C1=NNC(=O)O1 spark 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +HWTZYBCRDDUBJY-UHFFFAOYSA-N OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=CC(O)=C(O)C=C2O1 spark 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PTJKAHCUUOORPC-IBGZPJMESA-N CC(C)OC1=CC=C(CN2CC[C@@H](C2)NS(=O)(=O)C2=C(C)C=CC(F)=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +PTJKAHCUUOORPC-LJQANCHMSA-N CC(C)OC1=CC=C(CN2CC[C@H](C2)NS(=O)(=O)C2=C(C)C=CC(F)=C2)C=C1 spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +NEKSSSDVZISHLK-UHFFFAOYSA-N CC(C)(C)N1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCC(N)C1 spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +LPCXVNVEGCMSBI-UHFFFAOYSA-N CC(C)(C)N1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CC(N)C1 spark 7.0 6.5 [] [] ['Alkaloids'] gram-positive +TZPGWYMANNLLGM-HUUCEWRRSA-N CC(C)(C)N1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1C[C@H]2C[C@@H]1CN2C1=C(F)C=C2C(=O)C(=CN(C2=N1)C(C)(C)C)C(O)=O spark 7.0 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +NPNPCYDYHQBFMR-CHWSQXEVSA-N CC(=O)CN1C[C@H]2C[C@@H]1CN2C1=C(F)C=C2C(=O)C(=CN(C2=N1)C(C)(C)C)C(O)=O spark 7.0 6.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-positive +SHTKKXFERYDICJ-UHFFFAOYSA-N OC(=O)C1=CN(C2=NC(N3CCNCC3)=C(F)C=C2C1=O)C(CF)(CF)CF spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MERNMZCMIBTAPW-UHFFFAOYSA-N CC(C)(CF)N1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +HCGHFSZALOFJLM-BQYQJAHWSA-O CN(CC1=C(C)C2=C(O1)C=CC=C2)C(=O)\C=C\C1=CN=C2NC(=O)C(CC[NH3+])CC2=C1 spark 7.0 6.0 gram-positive +MPDORXKBCAOBBM-BQYQJAHWSA-O CN(CC1=C(C)C2=C(O1)C=CC=C2)C(=O)\C=C\C1=CN=C2NC(=O)C(C[NH3+])CC2=C1 spark 8.0 5.0 gram-positive +AEHIWLAQKTVLCP-BQYQJAHWSA-O CN(CC1=C(C)C2=C(O1)C=CC=C2)C(=O)\C=C\C1=CN=C2NC(=O)C([NH3+])CC2=C1 spark 8.0 5.0 gram-positive +BJHHVEWRGQETER-UHFFFAOYSA-O CN1C(=O)C=C(C)C2=C1C1=C3N(C(C[NH3+])CO1)C(=O)C=C(C)C3=C2 spark 7.0 5.0 gram-positive +LRRQWIPDTKWZCZ-UHFFFAOYSA-N [H]C1=C(C(=O)NC2=CC=C(C=C2)C2=NNC(=S)O2)C(=O)C2=C(C=C(N3CCNCC3)C(F)=C2)N1C1CC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FXQIIDINBDJDKL-SNVBAGLBSA-N NC[C@H]1OB(O)C2=C(OCCCO)C=CC=C12 spark 6.0 [] [] [] gram-negative +YHWKVEPWZDIOJF-UHFFFAOYSA-N Oc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 spark 5.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +LNEWNMFMWDBAKM-UHFFFAOYSA-N NC1=CC=C(CN2C=CC3=C2C=CC2=NC(N)=NC(N)=C32)C=C1 spark 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +QLNAZVUWTCIXOB-UHFFFAOYSA-N CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(=O)NC1=CC=C(C=C1)C1=NNC(=S)O1)C3=O spark 7.0 [] [] ['Alkaloids'] gram-negative +UJQGBYRKCZQJJS-UHFFFAOYSA-N [H]N1CCN=C1c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(cc3)C3=NCCN3[H])c(Cl)c2)cc1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GPRBEKHLDVQUJE-UHFFFAOYSA-M CON=C(C(=O)NC1C2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)c1csc(N)n1 spark 7.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +CYJLUUZFZMOIHE-UHFFFAOYSA-N CC(C)CCN1C=C(NC(=O)C2=CC(NC(=O)C3=CC(NC(=N)C4=CN=C5C=CC=CC5=C4)=CN3C)=CN2C)C=C1C(=O)NCCCN(C)C spark 4.0 [] [] ['Alkaloids'] gram-negative +OKBVVJOGVLARMR-QMTHXVAHSA-N NC1=NC(=CS1)C(=NOCC(O)=O)C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O spark 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JGOBHUWKRDXZEY-UHFFFAOYSA-O [H][N+]1=C2C(O)=CC=C(CCl)C2=CC=C1 spark 4.0 gram-negative +YHSMSRREJYOGQJ-UHFFFAOYSA-N CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 spark 6.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VREWRPNPJYOFRU-UHFFFAOYSA-O NC1=C2CCCCC2=[NH+]C2=C1C1=CC=CC=C1N2 spark 5.0 gram-negative +SEUQKSILENGZBY-UHFFFAOYSA-N NC(=N)NC1=CC=C(C2=CC=C(O2)C2=CC=C(NC(N)=N)C=C2Cl)C(Cl)=C1 spark 5.5 [] [] [] gram-negative +OFVRUJQQNQGWAW-UHFFFAOYSA-N COC1=C(N2CC3CCCNC3C2)C(F)=CC2=C1N(C=C(C(=O)NC1=CC=C(C=C1)C1=NNC(=S)O1)C2=O)C1CC1 spark 7.0 [] [] ['Alkaloids'] gram-negative +SBWCMUMKNBMKNA-DDZXGWPLSA-N C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(N)noc4c(F)c23)C(=O)NC(=O)NC1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +JTGPFBMJIYJYNZ-CYVIZDSUSA-N COc1noc2c(F)c3N4C[C@@H](C)O[C@@H](C)[C@@H]4C4(Cc3cc12)C(=O)NC(=O)NC4=O spark 6.0 [] [] ['Alkaloids'] gram-negative +XLGIJKUFLIGITI-DDZXGWPLSA-N C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(Cl)noc4c(F)c23)C(=O)NC(=O)NC1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +ZTIMRGPSOAADPP-UHFFFAOYSA-N CC1CC(C)C2N(C1)c1c(CC22C(=O)NC(=O)NC2=O)cc2c(C)noc2c1F spark 5.5 [] [] ['Alkaloids'] gram-negative +QSLVDRVWWJPQIM-UHFFFAOYSA-N CC1CN2C(C(C)O1)C1(Cc3cc4c(noc4c(F)c23)C(C)(C)C)C(=O)NC(=O)NC1=O spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QKEHSEZUBTWJJC-UHFFFAOYSA-N CC1CN2C(C(C)O1)C1(Cc3cc4c(noc4c(F)c23)C2CC2)C(=O)NC(=O)NC1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +LOKRLVDIXVYVSI-UHFFFAOYSA-N COCc1noc2c(F)c3N4CC(C)OC(C)C4C4(Cc3cc12)C(=O)NC(=O)NC4=O spark 5.0 [] [] ['Alkaloids'] gram-negative +OHJASJJMGQDYNR-FHZAEYJHSA-N C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(noc4c(F)c23)C(F)F)C(=O)NC(=O)NC1=O spark 7.0 [] [] ['Alkaloids'] gram-negative +BIWANTQRBZHDNP-FHZAEYJHSA-N C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(noc4c(F)c23)C(F)(F)F)C(=O)NC(=O)NC1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +YUFDLDKPRBELKV-UHFFFAOYSA-N CC1CN2C(C(C)O1)C1(Cc3cc4c(C)noc4c(Cl)c23)C(=O)NC(=O)NC1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +FWKBFPFKHVTISW-RWNMLDIDSA-N C[C@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O spark 4.5 [] [] ['Alkaloids'] gram-negative +FWKBFPFKHVTISW-KMYSVGJSSA-N C[C@@H]1CN2[C@@H]([C@@H](C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O spark 5.5 [] [] ['Alkaloids'] gram-negative +FWKBFPFKHVTISW-YKNBVUCPSA-N C[C@H]1CN2[C@@H]([C@@H](C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +FWKBFPFKHVTISW-UHFFFAOYSA-N CC1CN2C(C(C)O1)C1(Cc3cc4c(C)noc4c(F)c23)C(=O)NC(=O)NC1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +XBKAJGGBQLRIFJ-OUPOZMNRSA-N CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O spark 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SDRZHRQWMYQSBH-QNGVYNTASA-N COC(=O)C1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@@H](N)c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3Cl)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c5O)c(Cl)c4)c2ccc(O)c(c2)-c2c(O)cc(O)cc12 spark 6.5 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NVNLLIYOARQCIX-ILAIHEEGSA-N CC[C@H](C)[C@H](N)C(=O)N\C(=C\C)C(=O)N[C@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C(=C)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@H]1C(C)SC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H]1C(C)SC[C@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1C(C)SC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](C)NC1=O)C(C)SC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(O)=O spark 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GRRNUXAQVGOGFE-KPBUCVLVSA-N CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]1O spark 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +VEGXETMJINRLTH-ALRICIOSSA-N CN[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@H]2O)OC[C@]1(C)O spark 5.0 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +NSGGYMHRRQMAIZ-HFBRTPFISA-N CC(C)C[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCN)[C@@H](C)O spark 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BHXLLRXDAYEMPP-AKZFGVKSSA-N CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=C(N)N3CCO)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1 spark 6.0 gram-negative +UIMOJFJSJSIGLV-OLYSPXGSSA-N NC(=O)OCC1[C@H](NC(=O)C(=N/OCC(O)=O)\C2=CSC(N)=N2)C(=O)N1S(O)(=O)=O spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +IBEANEPZNLVRRY-RCZVLFRGSA-N CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +YOULZLNNHPQAEF-AFGQZZTBSA-N C[C@H]1COc2c(N3C[C@H]4C[C@H]5C[C@H]5[C@@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YOULZLNNHPQAEF-COVUELEHSA-N C[C@H]1COc2c(N3C[C@@H]4C[C@@H]5C[C@@H]5[C@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KIYSZJWMDSQBKH-CUNZKTQSSA-N C[C@H]1COc2c(N3C[C@H]4C=C(F)C[C@@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QHVLIGPWMVKVSG-PEYYIBSZSA-N COc1c(N2C[C@@H]3CC(F)(F)C[C@H](N)[C@@H]3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KIYSZJWMDSQBKH-BFHKRMIJSA-N C[C@H]1COc2c(N3C[C@@H]4C=C(F)C[C@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BRUHQKGBSWTJIW-CUNZKTQSSA-N C[C@H]1COc2c(N3C[C@H]4CC(F)=C[C@@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QPAKJHTZPLWYKW-ISTRZQFTSA-N Cc1c(N2C[C@H]3CC(F)(F)C[C@@H](N)[C@H]3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BRUHQKGBSWTJIW-BFHKRMIJSA-N C[C@H]1COc2c(N3C[C@@H]4CC(F)=C[C@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WQQGIDHWJRBSHK-DJIMGWMZSA-N Cc1c(N2C[C@H]3OCC[C@@H](N)[C@H]3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZQJQSGHNIFWOG-VBZWBGKMSA-N Cc1c(N2C[C@@H]3C[C@@H](C[C@H](N)[C@@H]3C2)C#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 7.0 5.0 gram-positive +GBRGAQHZSOBSEV-RAZMVVGNSA-N CO[C@H]1C[C@@H]2CN(C[C@H]2[C@H](N)C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZQJQSGHNIFWOG-FXMYGGSYSA-N Cc1c(N2C[C@H]3C[C@H](C[C@@H](N)[C@H]3C2)C#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.0 gram-positive +RIVCWACPRJIJQK-LAAFSLFASA-N CO[C@H]1CC[C@H](N)[C@H]2CN(C[C@H]12)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QAGPOAVABOIMDS-NBJOGYASSA-N C[C@H]1COc2c(N3C[C@H]4C\C(C[C@@H](N)[C@H]4C3)=N\O)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +WXUBBWGKSLSVHC-UHFFFAOYSA-N COC(=O)C1=Cc2cc(F)c(N3CCC(CC3)=C(Cl)CN)c(C)c2N(C2CC2)C1=O spark 6.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PKUQMZYOVMJKHW-JTQLQIEISA-N C[C@H]1COc2c(N3CCC4(CNC4)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FIVDTCXOIIUPPD-NSHDSACASA-N CN1C(=O)C(C(=O)NO)=C(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WUOJGMMZKWUXOY-WCQYABFASA-N COC(=O)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c3OC[C@H](C)N(C1=O)c23 spark 6.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QAGPOAVABOIMDS-CROIZQKOSA-N C[C@H]1COc2c(N3C[C@@H]4C\C(C[C@H](N)[C@@H]4C3)=N/O)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] [] ['Alkaloids'] gram-positive +RIVCWACPRJIJQK-MGNHCAFKSA-N CO[C@@H]1CC[C@@H](N)[C@@H]2CN(C[C@@H]12)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QAGPOAVABOIMDS-BIGIKXTASA-N C[C@H]1COc2c(N3C[C@H]4C\C(C[C@@H](N)[C@H]4C3)=N/O)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 [] [] ['Alkaloids'] gram-positive +CGJBLUCUHJRHOR-MRXNPFEDSA-N COCCNC1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.0 [] [] ['Alkaloids'] gram-positive +JCCSFJWYMAFECD-CUNZKTQSSA-N C[C@H]1COc2c(N3C[C@H]4CC(=O)C[C@@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +NHYVNZONXGQCJO-TZHADPMDSA-N C[C@H]1COc2c(N3C[C@H]4C[C@@H](C[C@@H](N)[C@H]4C3)S(C)(=O)=O)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UZSWNAQZTAGJQF-YIVQXAGMSA-N C[C@H]1COc2c(N3C[C@@H]4OCC[C@H](N)[C@@H]4C3)c(F)cc3C(=O)C(=CN1c23)C(O)=O spark 7.5 7.0 [] [] ['Alkaloids'] gram-positive +WQQGIDHWJRBSHK-XIRDDKMYSA-N Cc1c(N2C[C@@H]3OCC[C@H](N)[C@@H]3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JCCSFJWYMAFECD-BFHKRMIJSA-N C[C@H]1COc2c(N3C[C@@H]4CC(=O)C[C@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] [] ['Alkaloids'] gram-positive +YJZLVFUKJDOQSG-SWLSCSKDSA-N COC(=O)[C@H]1C[C@H](N)CN1c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WHRGEQJWQCAMHG-UHFFFAOYSA-N Cc1c(NCCC2=CNC=N2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 [] [] ['Alkaloids'] gram-negative +ARKSAXPYPOGCBS-UHFFFAOYSA-N Cc1c(NCC(CN)CCl)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 [] [] ['Alkaloids'] gram-negative +DELBMRRGIFDHOG-WBSOJBIMSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(\C=C\C(O)=O)=CC(=O)N(C3CC3)c2c1C spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WYBOWOWWZVNZGI-NWDGAFQWSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)C(N)=O spark 6.0 5.5 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JAEUIVOCMKLGDY-UHFFFAOYSA-N Cc1c(N2CCC(CN)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JEGKRCIUPCOHCB-FUHWJXTLSA-N C[C@H](NC(C)=O)[C@@H]1CCN(C1)c1c(F)cc2C(OCCN(C)C)=CC(=O)N(C3CC3)c2c1C spark 6.0 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FZQJQSGHNIFWOG-AICUMBRKSA-N Cc1c(N2C[C@H]3C[C@H](C[C@H](N)[C@H]3C2)C#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 gram-positive +YBGILHGCFVYFFE-ONGXEEELSA-N C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc3C(CN)=CC(=O)N1c23 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +QAGPOAVABOIMDS-MNPOAHHJSA-N C[C@H]1COc2c(N3C[C@@H]4C\C(C[C@H](N)[C@@H]4C3)=N\O)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] [] ['Alkaloids'] gram-positive +GBRGAQHZSOBSEV-SGJPCXMMSA-N CO[C@@H]1C[C@H]2CN(C[C@@H]2[C@@H](N)C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UZSWNAQZTAGJQF-FOOGCRFISA-N C[C@H]1COc2c(N3C[C@H]4OCC[C@@H](N)[C@H]4C3)c(F)cc3C(=O)C(=CN1c23)C(O)=O spark 5.5 [] [] ['Alkaloids'] gram-positive +NHYVNZONXGQCJO-PFFLZGHSSA-N C[C@H]1COc2c(N3C[C@@H]4C[C@H](C[C@H](N)[C@@H]4C3)S(C)(=O)=O)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZQJQSGHNIFWOG-MEQBGZRUSA-N Cc1c(N2C[C@@H]3C[C@H](C[C@@H](N)[C@@H]3C2)C#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 gram-positive +FZQJQSGHNIFWOG-PYNVLSHCSA-N Cc1c(N2C[C@@H]3C[C@@H](C[C@@H](N)[C@@H]3C2)C#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.5 gram-positive +VXCHFPXPKWEUQF-NUHJPDEHSA-N C[C@H]1COc2c(N3CC4(C3)CCC(N)C4)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KWWIPFGBSLFWCI-OAHLLOKOSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N3CC(O)=CC3=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZQJQSGHNIFWOG-HBMYEMETSA-N Cc1c(N2C[C@H]3C[C@@H](C[C@H](N)[C@H]3C2)C#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 gram-positive +RIVCWACPRJIJQK-CQBYWYFMSA-N CO[C@H]1CC[C@H](N)[C@@H]2CN(C[C@H]12)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HGSWHARDXCLFGI-SYTFOFBDSA-N C[C@@H]1OCC2(CCN(CC2)c2c(F)cc3C=C(C(O)=O)C(=O)N4[C@@H](C)COc2c34)[C@@H]1N spark 5.0 [] [] ['Alkaloids'] gram-positive +VKEVXQYIRZWBCP-UHFFFAOYSA-N Cc1c(N2CCc3ncccc3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QRVUYOBORBUDKE-GDIVAOSTSA-N C[C@H]1COc2c(N3CCC4(CC4N)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OOPRRWLDEKQVKV-UHFFFAOYSA-N Cc1c(N2CCc3ccncc3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PBADLESSPBEIGQ-VIFPVBQESA-N C[C@H]1COc2c(N3CC4=C(CNC4)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PIMHARTZXQARAG-QPEFHUAHSA-N C[C@H]1COc2c(N3CC4CCCC4(N)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DIRVLNCHPOGLFF-NSHDSACASA-N C[C@H]1COc2c(N3CCC4(CNC4)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] [] ['Alkaloids'] gram-positive +JEQYZSVXJBKPEU-NEPJUHHUSA-N NC1(CC1)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](CF)COc1c23 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MHQJZSPUKCBXFE-CEGNQUAASA-N C[C@H]1COc2c(ccc3C=C(C(O)=O)C(=O)N1c23)N1CC2CC2(N)C1 spark 4.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QHQPSTCGCGWCPT-LUMBYOQCSA-N Cc1c2N(C3CC3)C(=O)\C(=C/C3=NOC=C3)c2cc(F)c1N1CC[C@H](N)C1 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +IQPJSYGJCMFAIG-GFCCVEGCSA-N CN1C(=O)C(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)C3(N)CC3)c(F)cc12 spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ORWMQSDXAXTHCU-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BESVQFNSHCATFT-WDEREUQCSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CCC3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BONFRDGNAIQILO-XPGAZNKBSA-N C[C@H]1COc2c(N3C[C@H]4CNC[C@@H](O)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PKZNNYVNRZLNTA-DGCLKSJQSA-N C[C@@H]1CCc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NJDXVTMLFVWUMO-HNNXBMFYSA-N Cc1c(N2C[C@H](CN)C3(C2)CCOCC3)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JLEDEHFBFKZWSY-ZYMOGRSISA-N CNC(=O)C1CCN(C1)C1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)C3(N)CC3)c(F)cc12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MGVCWAPUTNLJCV-UHFFFAOYSA-N Cc1c(N2Cc3cncnc3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PXBVOGGGQIQZTJ-GFCCVEGCSA-N COC1=Nc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VVIYUFUPSSMDPV-NWDGAFQWSA-N CCc1c(F)c(N2CC[C@H](C2)C2(N)CC2)c2OC[C@H](C)N3C(=O)C(=Cc1c23)C(N)=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PROFAMGBXVUMIE-BLLLJJGKSA-N Cc1c(N2C[C@@H](N)[C@H](C2)C#N)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 gram-negative +XKTAPJJWMJMCNY-NUHJPDEHSA-N C[C@H]1COc2c(N3CCN4C(CCC4=O)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZPBHQWXYRFICPP-GMXVVIOVSA-N C[C@H]1COc2c(N3C[C@@H]4CCNC[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WTNBAWLQQINDCE-AAEUAGOBSA-N C[C@H]1COc2c(N3C[C@H](CN)C4(CCC4)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QEPIWCAELJRTQJ-GXTWGEPZSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(CC3)N(C)C)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NUAFDHPDTFVZKS-LBPRGKRZSA-N CN1C(=O)C(C#N)=C(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 6.0 5.5 gram-positive +CPTBFCCTJQPBLL-VLRKGOCCSA-N C[C@H]1COc2c(N3CC(CO)C(C3)N(C)C)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XMDOJJIMXBEHNB-GFCCVEGCSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2N=CC(=O)N(C3CC3)c12 spark 7.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LSSAESWOBUELCN-UHFFFAOYSA-N CN1CC2(C1)CCN(CC2)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SXAZVYFIPPDKSX-OAHLLOKOSA-N CNC(=O)CNC1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DLWZIZJKXVAHGR-UHFFFAOYSA-N Cc1c(N2CCc3cnccc3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KDXGXWWZRASYSE-KANYHAFZSA-N C[C@H]1COc2c(N3CC[C@H](C3)[C@H](N)C3CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RIVCWACPRJIJQK-SGPFNECBSA-N CO[C@H]1CC[C@@H](N)[C@H]2CN(C[C@@H]12)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XJBXZHOZOLCPQI-QMMMGPOBSA-N C[C@H]1COc2c3N1C(=O)C(=Cc3cc(F)c2-c1ccc(N)nc1)C(O)=O spark 5.0 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FPNFXKWYLDGZEW-UHFFFAOYSA-N Cc1c(N2CCCC(O)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 [] [] ['Alkaloids'] gram-positive +OHGKRBPFMJQGEU-QWRGUYRKSA-N CNC[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MHZSAMDVAMAFDU-WCQYABFASA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C(CN)=CC(=O)N1c23 spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LLVFJINUXNOQFY-LBPRGKRZSA-N Cc1c(cnc2C(CN)=CC(=O)N(C3CC3)c12)N1CC[C@H](N)C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LTRGBEIPCISYJY-UHFFFAOYSA-N Cc1c(N2CCC3(CC3(Cl)CO)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AZQGTUFPUCGMMM-OLZOCXBDSA-N COC[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LWBNEDGNRXMSQF-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(NC3COC3)C(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXVMBGNSPVMNEN-IRONZTSZSA-N C[C@H]1COc2c(N3CC4C(N)C4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KMQCYUDNCNBYOZ-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(F)CO)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KEPVEHYMVXRKMK-NYDIPFLSSA-N C[C@H]1COc2c(N3C[C@H]4CN(C)C[C@@H](O)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YOZYVSKHGLFMMX-GFCCVEGCSA-N CNC(=O)C1=C(O)c2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RVACNTUAWMLGLA-VIFPVBQESA-N C[C@H]1COc2c(N3Cc4cncnc4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NEPWNEIGACJYTE-UHFFFAOYSA-N Cc1c(N2CCN3C(CCC3=O)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VNIRTLGLIKNNKH-WYURAEBNSA-N C[C@H]1COc2c(N3C[C@@H]4CC=C[C@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SQNCCOSYJJYBMF-WDEREUQCSA-N COc1c(N2CC[C@H](C2)C2(N)CC2)c2OC[C@H](C)N3C(=O)C(=Cc(c23)c1[N+]([O-])=O)C(O)=O spark 5.0 gram-positive +NBQYBSVQCHRXNG-LBPRGKRZSA-N OC(=O)C1=Cc2cc(F)c3N4CCC[C@H]4CNCc3c2N(C2CC2)C1=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZTVCHVQWLVINCA-CIECHNFXSA-N C[C@H]1COc2c(N3C[C@H]4[C@@H](N)[C@H]4C3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HSNFSHKPWZZBTI-UHUGOGIASA-N CNC(=O)C1CCN(C1)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LFZSQTSOLIJLOG-LPEHRKFASA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)c(Cl)c2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 7.0 5.5 [] [] ['Alkaloids'] gram-positive +LPVZPNHDQIFTJL-UHFFFAOYSA-N CC1Cc2c3N1C(=O)C(=Cc3cc(F)c2N1CCNCC1)C(O)=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OQLUROKDKPUFIK-NUHJPDEHSA-N C[C@H]1COc2c(N3CCC(C3)C(C)(C)N)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KUSAVEXUSXBPDD-NWDGAFQWSA-N COCc1c(F)c(N2CC[C@H](C2)C2(N)CC2)c2OC[C@H](C)N3C(=O)C(=Cc1c23)C(O)=O spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SIZFGKIMXPWWRP-QKNVXKPGSA-N C[C@H]1COc2c(N3CC4CC4(CN)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FEXXMTXYUYBDCV-SDDRHHMPSA-N CN[C@@H](C)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.5 4.5 [] [] ['Alkaloids'] gram-positive +ZTIUOMKNANKHAR-VPHXOMNUSA-N C[C@H]1COc2c(N3CCC4(CCC4N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] [] ['Alkaloids'] gram-positive +KKEHWRYKZNFVNO-GBJWMGFDSA-N C[C@H]1CS(=O)c2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XRYQEXHHFYNBJS-LBPRGKRZSA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(=O)N(C)C spark 4.0 5.5 [] [] ['Alkaloids'] gram-negative +GATVCECBRBAPAX-NSHDSACASA-N Cc1c(cnc2C=CC(=O)N(C3CC3)c12)N1CC[C@H](N)C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +PZFDDWBDEKSITR-FPTDNZKUSA-N Cc1c(N2C[C@@H]3CCC[C@]3(CN)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LMZQJTLDHGXRJD-OEMAIJDKSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C(=CC(=O)N(C3CC3)c12)N1CCC(C1)C(N)=O spark 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ASOWGTJFHVYFFW-UHFFFAOYSA-N Cc1c(N2Cc3ccc(F)cc3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IVVARHAAUNJTAJ-UHFFFAOYSA-N Cc1c(N2CCC3(CNC3)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KUJKUYSIFHKKCZ-JQWIXIFHSA-N C[C@H]1COc2c(N3CC[C@@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GMTIUYZQJUMMHC-JUGYALQGSA-N C[C@H]1COc2c(N3CCC(F)(CN)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WQSKLJRNIDULIA-YIDYYMGVSA-N C[C@H]1COc2c(N3CC4CC4(N)C3)c(F)cc3C=CC(=O)N1c23 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MMKSKFAPNWCGRK-ARFHVFGLSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)c(N3CC[C@H](C3)C3(N)CC3)c3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NYCOHFXCRRIUJY-WDEREUQCSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)c(CO)c3C=C(C(O)=O)C(=O)N1c23 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KPVIXBKIJXZQJX-FOKIRVJZSA-N C[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@@H]1CC[C@@H](N)C[C@H]1O spark 7.0 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +JBDTYZLQNASEHU-VQXUMWLHSA-N C[C@H]1COc2c(N3CC[C@]4(CC4N)C3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JIUNUYCMYIYWNT-CMPLNLGQSA-N C[C@H]1CNc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PYSPQVYMNAZHKJ-ZYHUDNBSSA-N C[C@@H]1CN2C(=O)C(=Cc3cc(F)c(N4CC[C@H](C4)C4(N)CC4)c(O1)c23)C(O)=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RHJPQGISBCFKBO-UHFFFAOYSA-N Cc1c(N2C=CC(=O)C=C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UQCFZXUZBMASIK-FNNPODNZSA-N C[C@H]1COc2c(N3C[C@@H]4CCC[C@@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LTMYELIUBRBJKB-NSHDSACASA-N CN1C(=O)C(C2=NNC(=O)O2)=C(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 4.5 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZGWKAMHKECQKDV-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(CO)C#N)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 4.0 gram-positive +CYKKZWONMOKTHT-PUECVXPYSA-N Cc1c(N2C[C@H]3CCC[C@H](N)[C@H]3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 7.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DSXFTCXXHOQGQO-UHFFFAOYSA-N Cc1c(N2CCC3(CCNC3)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +HUEGNYCVVCYXJF-UHFFFAOYSA-N Cc1c(N2CCC(C2)C(C)(C)N)c(F)cc2C=C(C#N)C(=O)N(C3CC3)c12 spark 7.0 5.0 gram-positive +XSCGXAOEVYWZOZ-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(C(=O)N(C3CC3)c12)c1cccc(O)n1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VQWXECMOSNLTQJ-UHFFFAOYSA-N CC(=O)NC(=O)NCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UQCFZXUZBMASIK-CIGZNWKYSA-N C[C@H]1COc2c(N3C[C@H]4CCC[C@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUSDCDOECVDTRF-NSHDSACASA-N C[C@H]1COc2c(N3CCC4(CC(N)C4)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CPTBFCCTJQPBLL-NVBFEUDRSA-N C[C@H]1COc2c(N3C[C@H](CO)[C@H](C3)N(C)C)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PZFUFLWJQBRROA-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)CNCCC#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 gram-positive +UQCFZXUZBMASIK-KFYUAXIPSA-N C[C@H]1COc2c(N3C[C@@H]4CCC[C@@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PYGRTJKSHDNWGQ-AAEUAGOBSA-N C[C@H]1COc2c(N3CC[C@@H](C3)C3(N)CCC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QYKFXAJIQBTOFR-UHFFFAOYSA-N COC(=O)C(C(=O)OC)C1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CMJYAGNCBZWEIK-UHFFFAOYSA-N Cc1c(N2CCC(O)(CN)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IFRIKEFYQHIWJS-SJORKVTESA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N3CC[C@H](N)C3)C(=O)N(C3CC3)c12 spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +PKZNNYVNRZLNTA-GLGOKHISSA-N CC1CCc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NQOHADOHKRNAQU-ZDUSSCGKSA-N CN(C)[C@H]1CCN(C1)c1c(F)cc2N(C)C(=O)C(=O)N(C3CC3)c2c1C spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IGHIFJOPQZXDNR-IAGOWNOFSA-N CN(C)C(=O)[C@@H]1CN(C[C@H]1C1(N)CC1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZFDDWBDEKSITR-JLCFBVMHSA-N Cc1c(N2C[C@H]3CCC[C@@]3(CN)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CXLDQDNPQQXARG-NUHJPDEHSA-N C[C@H]1COc2c(N3CCN4CCC3C4)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PYSPQVYMNAZHKJ-CMPLNLGQSA-N C[C@H]1CN2C(=O)C(=Cc3cc(F)c(N4CC[C@H](C4)C4(N)CC4)c(O1)c23)C(O)=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OEJGOMSLZQQFND-JTQLQIEISA-N CN1C(=O)C(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZZGOVNSJPXTSID-CEGNQUAASA-N C[C@H]1COc2c(N3CC4CC4(N)C3)c(F)cc3C(CN)=CC(=O)N1c23 spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RQOAUMXYOKDKGV-KKFHFHRHSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CC[C@H](C3)C#N)=CC(=O)N(C3CC3)c12 spark 5.0 gram-positive +WWBBIYXVBKEXTP-OLZOCXBDSA-N CC[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VQLFXVYHKHZFGY-LBPRGKRZSA-N Cc1c2N(C=Cc2cc(F)c1N1CC[C@H](N)C1)C1CC1 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JERAAHNRMOFDAP-CYBMUJFWSA-N Cc1c(N2C[C@@H](N)C(F)(F)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JNZAMXWYQUWUFD-SNVBAGLBSA-N COc1c(F)c(nc2N(C3CC3)C(=O)C(=Cc12)C(O)=O)N1CC[C@H](C1)C1(N)CC1 spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +NSJNCJZYUVCOSH-YVEFUNNKSA-N CN(C)C(=O)[C@H](N)[C@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZSORMSBDKHWMLT-WNNZIUIVSA-N CC(O)C1(F)CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VPBSQDZWRLDQDZ-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)CO)c(F)cc2C(CNC(=O)OC(C)(C)C)=CC(=O)N(C3CC3)c12 spark 4.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IYSFTQCHADPBJI-NSHDSACASA-N CSC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VBBKRJZYAOTYFR-UHFFFAOYSA-N Cc1c(N2CCC(CO)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NICLHBQRYNDNJO-SJKOYZFVSA-N CC1=NOC(=N1)[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DEEPIIIDKQLHAH-YVEFUNNKSA-N Cc1c(N2CC[C@@H](C2)[C@H](N)CC#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.0 gram-positive +XUGOLZWLMULFRS-CHPOKUKFSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C(O)CN spark 5.0 [] [] ['Alkaloids'] gram-negative +AGAHPWKPARFFSO-XPGAZNKBSA-N C[C@H]1COc2c(N3C[C@H]4CN[C@H](CO)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AODLRTALACSMJM-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)COCCC#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 gram-positive +UQCFZXUZBMASIK-WYURAEBNSA-N C[C@H]1COc2c(N3C[C@@H]4CCC[C@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YSUYMSZLPNBVFT-UHFFFAOYSA-N CC(=O)NC1=CC(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YNSJCDHDPSEKES-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)CN)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 7.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OWHUEYADECQUEQ-CVEARBPZSA-N N[C@@H]1CCN2[C@H]1CC=Cc1c2c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 3.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GMFYRIRYGPEBRE-UFRSZFPASA-N C[C@H]1COc2c(N3CCC(CC3)C3CC3N)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JHYZWKDYAMMKLT-JSGCOSHPSA-N C[C@H]1COc2c(N3CC[C@@H](C3)C3(N)CCCC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BORASAKSIAPIRC-VAECKANCSA-N C[C@H]1COc2c(N3C[C@H]4CCC[C@H](O)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QWMRFWSJDUZMSZ-PZMLBFROSA-N CO\N=C1/C[C@H]2CN(C[C@H]2[C@@H](N)C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +ITMVYTYFTLEANH-UHFFFAOYSA-N COCC1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VGBXLFOVHMYJBV-AMNFHVAFSA-N C[C@H]1COc2c(N3C[C@H]4CCC[C@@]4(CN)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FNSZRXKUIXEXNW-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CN3C=CN=N3)=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PZFOJJQYNOGFPV-ZHMUYVQCSA-N CO\N=C1/CCC2=C1c1cc(F)c(N3CC[C@H](N)C3)c(C)c1N(C1CC1)C2=O spark 4.0 [] [] ['Alkaloids'] gram-negative +ZZQFKQHBWUNEAK-UHFFFAOYSA-N Cc1c(N2CC(NC(=O)OC(C)(C)C)C(F)(F)C2)c(F)cc2C=C(C#N)C(=O)N(C3CC3)c12 spark 4.0 gram-positive +VFXOZEOJFMLTJC-MEDUHNTESA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CC[C@H]3O)C(=O)N(C3CC3)c12 spark 4.0 [] [] ['Alkaloids'] gram-negative +KMQDDXDYTFBMBN-UHFFFAOYSA-N Cc1c(N2CCC(CO)C2)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-positive +LNRKVGAYVAYHJX-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C(=O)c2cc(F)c1N1CCNCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MRUCGJGGQGCPGV-SFQUDFHCSA-N Cc1c(N2CCC\C(C2)=C(/F)CN)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.0 4.0 ['Ergot alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GBRGAQHZSOBSEV-UODUUCHISA-N CO[C@H]1C[C@H]2CN(C[C@H]2[C@@H](N)C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IZSUEPTUDQGGSX-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)c(F)c2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DUJRIMZLTOFAMQ-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-positive +AMPKUJINXVRUDE-AWEZNQCLSA-N Cc1c(N2C[C@H](CN)C3(CCC3)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 7.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VZYMDPKXQIFVEB-ZQYILIGKSA-N C[C@H]1COc2c(N3C[C@H]4C[C@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KNRXVJZKBRMWKU-CQSZACIVSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(C3=NN=CS3)C(=O)N(C3CC3)c12 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NIHCFEQFWFMKPE-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CCCC3)=CC(=O)N(C3CC3)c12 spark 5.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +BPVMFNAAGZATKU-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C(\N)=N\O spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ACKUIMCFDZSVDM-QGZVFWFLSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N3CCNCC3)C(=O)N(C3CC3)c12 spark 6.0 4.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +ZYWXGEFJIDFDQM-XNFYSYIQSA-N Cc1c2N(C3CC3)C(=O)\C(=C\O)c2cc(F)c1N1CC[C@H](N)C1 spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +XMURBLHPYOKKER-CQSZACIVSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(NCC(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NTVRQANXMACAAF-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CC3=NOC(=S)N3)=CC(=O)N(C3CC3)c12 spark 4.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QNIQXKRRVXRGKO-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2CNC(=O)N(C3CC3)c12 spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +WWCACWHQKYOFMX-OAHLLOKOSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(CC(O)=O)C(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YEDXEMNNGFQSRL-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(F)CN)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZOKFDWCJAIFLBX-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=CCO)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-positive +ZBABZIWZEHIGAU-RYUDHWBXSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=N[C@@H](CN)CN3C(=O)N(C3CC3)c12 spark 5.5 [] [] ['Alkaloids'] gram-positive +DEEPIIIDKQLHAH-SJKOYZFVSA-N Cc1c(N2CC[C@H](C2)[C@H](N)CC#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.5 4.0 gram-positive +KNCKDXNZGYYSSY-LBPRGKRZSA-N OC(=O)C1=Cc2cc(F)c3N4CCC[C@H]4CN=Cc3c2N(C2CC2)C1=O spark 4.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YRWOQIBGQCMUJM-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C1=NSC(=O)N1 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZOKNHDNQKLQMAG-CQSZACIVSA-N CONC(=O)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TXCRWXWBHHIEDU-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(C(=O)N(C3CC3)c12)c1ccncc1 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MZZZEYINLLBSAQ-UHFFFAOYSA-N CNC(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UUOMMMGHDUWJDV-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-positive +LCBYOZWQNQZFCV-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cc2C=C(C#N)C(=O)N(C3CC3)c12 spark 7.0 5.0 gram-positive +ALUXKMSIMHIJRT-JQWOWJDXSA-N C[C@H]1COc2c(N3C[C@H]4OCC[C@@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LTRBBCMLIAZQNH-UHFFFAOYSA-N COc1cccc(n1)C1=Cc2cc(F)c(N3CCC(C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LMQVOFXKDUFTHD-OAHLLOKOSA-N CC(=O)NC1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VZQRQNLXFRWJCV-UHFFFAOYSA-N CC1=NOC(=N1)C1CCN(C1)C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RLBKGGLHHLZODY-CYBMUJFWSA-N Cc1c(N2CC[C@H](C2)C(C)(C)N)c(F)cc2C=C(C3=NC(=O)ON3)C(=O)N(C3CC3)c12 spark 5.5 [] [] ['Alkaloids'] gram-positive +UQCFZXUZBMASIK-KYXHQGGESA-N C[C@H]1COc2c(N3C[C@H]4CCC[C@@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LKFKNYXJNHTPCH-UHFFFAOYSA-N COC(=O)C1=CC(=CN(C)C1=O)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +FWWVOLCHSYXMPM-UHFFFAOYSA-N CN1C=C(CNC(=O)CC2=CC(=O)N(C3CC3)c3c(C)c(N4CCC(C4)C4(N)CC4)c(F)cc23)N=N1 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BSZROJIPHOMIKX-AWEZNQCLSA-N Cc1c2N(C3CC3)C(=O)C(c2cc(F)c1N1CC[C@H](N)C1)=C1CCNCC1 spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +ZHNQUMIVVXHVIE-OMOCHNIRSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N3CCC(C3)C(N)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BMZDQNXADQAGAS-JLATVTFTSA-N Cc1c2N(C3CC3)C(=O)\C(=C\N)c2cc(F)c1N1CC[C@H](N)C1 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +DNRGYSNCEFLBHN-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(\C(N)=N/O)C(=O)N(C3CC3)c12 spark 6.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GXSNAKQIBNGFEZ-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)c2OCC(N)C3=CC(=O)N(C4CC4)c1c23 spark 4.0 [] [] ['Alkaloids'] gram-positive +SNVKOSGKLTUIPY-JBAWGBACSA-N CO[C@@H]1CC[C@H]2CN(C[C@H]2[C@H]1N)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FBHBBHGFLWTUAV-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HESPPTDBAKXMIW-DRZSPHRISA-N C[C@H]1COc2c(N3CCN4C[C@@H](F)C[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MVDWRTCFRLGVAJ-ZMLRMANQSA-N C[C@H]1COc2c(N3C[C@H](CO)[C@H](CO)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YWPQGUMTQQUWLP-CBWZGZIKSA-N C[C@H]1COc2c(N3CC4CCCC(N)C4C3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ALUXKMSIMHIJRT-VFGSGVCASA-N C[C@H]1COc2c(N3C[C@H]4OCC[C@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AYYODNITBCJNIR-UHFFFAOYSA-N CN1CCN(CC1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JIFLVVVOMQDTDF-UHFFFAOYSA-N COC(=O)C(N)C1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ALUXKMSIMHIJRT-HLHNXRDNSA-N C[C@H]1COc2c(N3C[C@@H]4OCC[C@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IARABEJXBBLYLO-WNNZIUIVSA-N CC(N)C1(F)CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RQOAUMXYOKDKGV-DUSLRRAJSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CC[C@@H](C3)C#N)=CC(=O)N(C3CC3)c12 spark 5.5 gram-positive +WJOPOZPXAULXNL-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2=CN(Cc3ccccc3)N=N2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XHNFRFZRINVQEE-JTQLQIEISA-N CN1C(=O)N(C2CC2)c2c1cc(F)c(N1CC[C@H](N)C1)c2C spark 4.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IZSUEPTUDQGGSX-LLVKDONJSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)c(F)c2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YOHFAVPJQYHUOR-LBPRGKRZSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BLQZKGBFPXEJTP-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CCOCC3)=CC(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OHJZMHINVOKCCY-UHFFFAOYSA-N Cc1c(N2CC(C2)=C(Cl)CO)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LBLVSDCFSCYZDG-UHFFFAOYSA-N CN(C)C(=O)NCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WTAJVPCXRJADJJ-CQSZACIVSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(NS(C)(=O)=O)C(=O)N(C3CC3)c12 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UJZBOQPSZXRVNY-UHFFFAOYSA-N Cc1c(N2CC3(N)CC3(CC#N)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 gram-negative +FSPJYEOMGPQMFM-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 4.0 [] [] ['Alkaloids'] gram-positive +KRNWJXFSYJVKDX-JTQLQIEISA-N Cc1c2N(C3CC3)C(=Nc2cc(F)c1N1CC[C@H](N)C1)C#N spark 4.0 [] [] ['Alkaloids'] gram-negative +VTOMNFIAJZLDRV-UCFFOFKASA-N C[C@H]1CCCN1C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.5 [] [] ['Alkaloids'] gram-positive +KXVVECIPJIWWBI-QGZVFWFLSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(C(=O)N3CCOCC3)C(=O)N(C3CC3)c12 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MXKICUWQTUANJE-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(N)=C(O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IOLTWINRORYYLH-UHFFFAOYSA-N Cc1c(N2CCC(C2)C(C)(C)N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CJAOSAMDNSVXGO-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C1=NOC(=S)N1 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NICLHBQRYNDNJO-YVEFUNNKSA-N CC1=NOC(=N1)[C@H](N)[C@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CEGGZHIWUYSONN-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CNCC3=NOC(=O)N3)=CC(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VKGZLXRFPWAFIF-UHFFFAOYSA-N CN1C=NN=C1CNC(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NJDXVTMLFVWUMO-OAHLLOKOSA-N Cc1c(N2C[C@@H](CN)C3(C2)CCOCC3)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IGVAQARQWJCQIY-XQNSMLJCSA-N CO\N=C1/CN(CC1CN)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IKXOXOBGYIEKMC-NKUHCKNESA-N Cc1c(N2CC[C@H](N)C2)c(F)c2OCC(N)C3=CC(=O)N(C4CC4)c1c23 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +WWMHCSMEGIIVLD-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CCN)=C(O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VLABLJFRKWDBFS-UHUGOGIASA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N3CCC(C3)C#N)C(=O)N(C3CC3)c12 spark 5.0 gram-positive +VFYNZDQOQLDUSY-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)CO)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RTWKSOOBASDWJI-WCQYABFASA-N Cc1c([C@@H]2C[C@H]2CN)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QJRRBQCFDRFIQN-JNHIODASSA-N C[C@H]1COc2c(N3CC4CCC(N)C4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UBGLTIQNGMPULX-RBNVPPIJSA-N C[C@H]1COc2c(N3C[C@H]4CCCC[C@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IHZLEHJJTQAGLA-UHFFFAOYSA-N Cc1c(N2CCOCC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +COEOCQHGSIQUFX-QGZVFWFLSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N3CCOCC3)C(=O)N(C3CC3)c12 spark 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KHGZFMINLDKZDW-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2COC(=O)N2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PGTMQXPXDKYLLR-OAHLLOKOSA-N Cc1c(N2C[C@@H](N)C3(CC3)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +URAWGGDVPGWEAP-UHFFFAOYSA-N Cc1c(N2CCC(C2)C(C)(C)N)c(F)cc2C=C(\C(N)=N\O)C(=O)N(C3CC3)c12 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHGQJHOIWPTBKV-OAHLLOKOSA-N CN(C)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GSBYLEBNLGCRNT-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC3=NSC(=O)N3)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQYIANRCKQACBJ-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CN3N=CC=N3)=CC(=O)N(C3CC3)c12 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QRAYACFTGFMZNE-JKWNQLGSSA-N C[C@H]1C[C@@]1(N)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZFNHUJDHXWUAEH-UHFFFAOYSA-N Cc1c(N2CCC(O)(C2)C2(N)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NITHEMFZTNZTPX-UHFFFAOYSA-N Cc1c(N2CCC(O)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 [] [] ['Alkaloids'] gram-positive +UXBWJBPLRMSADA-UHFFFAOYSA-N Cc1c(N2CC3CC3(C2)NCCC#N)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 gram-negative +MCQJZXQGZWRKLA-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(C(=O)N(C3CC3)c12)c1ccc(O)nc1 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZHSPEBREHIIWOL-QMMMGPOBSA-N CN1C(=O)C(O)=C(Cl)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QIMYPEADWKAUPB-GXTWGEPZSA-N C[C@H]1COc2c(N3C[C@@H](CN)C4(C3)CCOCC4)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FOIYCARKVPOHLB-LLVKDONJSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)c(F)c2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 7.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VVJUEKQNSWJJBV-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=CC(=O)N(c12)C1(CO)CC1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BONFRDGNAIQILO-GVAXYQGFSA-N C[C@H]1COc2c(N3C[C@@H]4CNC[C@H](O)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QDRXBHNVPMMFBN-UHFFFAOYSA-N CN(C1CC1)C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RNOAJYUFCWRJDF-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)S(=O)(=O)Cc1ccccc1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XXESZZVFZIVQDC-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(CC2)NCC#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.5 gram-positive +MDNMDXQJEHDXGY-QGZVFWFLSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N3CCCC3)C(=O)N(C3CC3)c12 spark 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +VNJNPEGKMDEQJF-CBIOAZOESA-N Cc1c2N(C3CC3)C(=O)\C(=C/C3=CNC=N3)c2cc(F)c1N1CC[C@H](N)C1 spark 4.5 [] [] ['Alkaloids'] gram-positive +QCVXPYOIFXNBKF-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cc2C=C(C3=NC(=O)ON3)C(=O)N(C3CC3)c12 spark 5.5 [] [] ['Alkaloids'] gram-positive +QJTXXEDGQPRNKG-UHFFFAOYSA-N Cc1c(N2CCC(CNCC#N)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.0 gram-positive +QRAYACFTGFMZNE-YWNIKLNYSA-N C[C@@H]1C[C@]1(N)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AVLXTIDDOPFHQV-UHFFFAOYSA-N COc1ncccc1C1=Cc2cc(F)c(N3CCC(C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZGGLPXZYAQKPED-CZUORRHYSA-N Cc1c(N2C[C@@H](CN)[C@@H](C2)C2(N)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GKDQZJAPVHOOCE-ZMVZMBOQSA-N C[C@H]1COc2c(N3CC[C@H](C3)C(N)CF)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PHFLWTASURLNHG-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CC(N)C3)=CC(=O)N(C3CC3)c12 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NYZZFOPCGAJRFW-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=C(\C(N)=N\O)C(=O)N(C3CC3)c12 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBMNJTIYEFAJEY-CQSZACIVSA-N CNC(=O)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DVGYRXNNKUSYJM-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CNC(=O)C3=CNC(=O)O3)=CC(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IZYKPNMQFROMGU-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CN3CCOC3=O)=CC(=O)N(C3CC3)c12 spark 6.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JPMGPHLYMONQAY-ICDILTBESA-N Cc1c2N(C3CC3)C(=O)\C(=C3\CCCN3)c2cc(F)c1N1CC[C@H](N)C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DUSQALLPICQCQT-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(CC2)NCCC#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.5 gram-positive +DPVBTTMTHWUBIK-UHFFFAOYSA-N Cc1c(N2CCN(CC2)C(=O)CO)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NSJNCJZYUVCOSH-SJKOYZFVSA-N CN(C)C(=O)[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BIMRJLNNIBEOMR-PKSQDBQZSA-N C[C@H]1COc2c(N3CC4CCCC(C3)N4)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XUXGQTAMUBUSKO-UHFFFAOYSA-N Cc1c(N2CC(C2)C2(N)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQLUROKDKPUFIK-JQWIXIFHSA-N C[C@H]1COc2c(N3CC[C@@H](C3)C(C)(C)N)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QVGJNMKOYQDVSC-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CN)=C(NS(C)(=O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +IYLRTYGUSSLNRZ-VIFPVBQESA-N Cc1c2N(C3CC3)C(=O)C(=O)c2cc(F)c1N1CC[C@H](N)C1 spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +HBCJENZIBCVWGF-LBPRGKRZSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-positive +SRTUIVDBIRAQJJ-UHFFFAOYSA-N COc1cc(ccn1)C1=Cc2cc(F)c(N3CCC(C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MNJVHMMJRJOLJR-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CNCCO)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PCXPZHZXGCVIML-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CCNCC3)=CC(=O)N(C3CC3)c12 spark 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FGGZGWMGHNSIOC-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)CO)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DJIDWHVAERSUCO-VHSXEESVSA-N COc1c(N2CC[C@H](C2)[C@H](C)N)c(F)cc2C(Cl)=C(O)C(=O)N(C3CC3)c12 spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +SYSYJMGLOKZIQZ-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-positive +ZSSJFHGCEZPGCV-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=C(C3=NC(=O)ON3)C(=O)N(C3CC3)c12 spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +SAMOQNDEUMFYIR-CYBMUJFWSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(C3=NSC(=O)N3)C(=O)N(C3CC3)c12 spark 6.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XIKDVMHGJLMFKW-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)S(C)(=O)=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YVYFRNCXOJVFEL-UHFFFAOYSA-N CN(CCN)C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QWHDHWAXZUMEAG-RVDMUPIBSA-N Cc1c(N2CC\C(C2)=C(/Cl)CO)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SGWQJYMULKWKPZ-LBPRGKRZSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C=C(C3=NC(=O)ON3)C(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-positive +ONHZDQQDQHYEHO-RFXRWSEHSA-N C[C@H]1COc2c(N3CCC(F)(CN)C3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +ALUXKMSIMHIJRT-GGZSPTBLSA-N C[C@H]1COc2c(N3C[C@@H]4OCC[C@@H](N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZWJFOFSUKOUYRG-UHFFFAOYSA-N Cc1c(N2CC(N)C(F)(F)C2)c(F)cc2C=C(\C(N)=N\O)C(=O)N(C3CC3)c12 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MXUGREJBNDVYKI-UHFFFAOYSA-N Cc1c(N2CCC(CNCC(N)=O)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VFXOZEOJFMLTJC-ZBEGNZNMSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CC[C@@H]3O)C(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +HKDSSVQRKMLXQV-NSHDSACASA-N C[C@H]1COc2c3N1C(=O)C(=Cc3cc(F)c2N1CCNC2(CC2)CC1)C(O)=O spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZOOWOGUAGNCVQW-SGMGOOAPSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=CC(=O)N([C@@H]3C[C@@H]3F)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +HIZWLJZKYHNYQN-MRXNPFEDSA-N CN1CCN(C1=O)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JVYORSXLUTXZGR-UHFFFAOYSA-N CN1CCN(CC1)c1c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c2c1C spark 4.5 [] [] ['Alkaloids'] gram-positive +VEENWBMVAAWLNA-RDJZCZTQSA-N CO[C@H]1CN(C[C@@H]1C1(N)CC1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HGXRJAKPPJOLOB-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)c2OCC(N)C3=CC(=O)N(C4CC4)c1c23 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +BMZDQNXADQAGAS-BNDQCTAISA-N Cc1c2N(C3CC3)C(=O)\C(=C/N)c2cc(F)c1N1CC[C@H](N)C1 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +BWHVXMIVWINHLK-JTQLQIEISA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C1=NNC(=O)O1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FPDKGYXWEHIPCJ-UHFFFAOYSA-N Cc1c(N2CC(N)C(F)(F)C2)c(F)cc2C=C(C3=NOC(=O)N3)C(=O)N(C3CC3)c12 spark 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VRJVRJRGHOSZDA-UHFFFAOYSA-N Cc1c(N2CC3CCC(N)C3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PYZHLBYKAJIHSU-FKEVTRRJSA-N CN1CCC\C1=C1\C(=O)N(C2CC2)c2c1cc(F)c(N1CC[C@H](N)C1)c2C spark 5.0 [] [] ['Alkaloids'] gram-positive +YFGGYGBXMPPPIR-AWEZNQCLSA-N CN\C(N[C@H]1CCN(C1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C)=N\C#N spark 4.0 [] [] ['Alkaloids'] gram-negative +XUNYHMDJJOUYNH-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CNC(=O)CN)=CC(=O)N(C3CC3)c12 spark 4.5 [] [] ['Alkaloids'] gram-negative +WMNAEPSDJFMJNN-UHFFFAOYSA-N COC(=O)CNC12CC1CN(C2)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DAYGWQKMUVQCRC-UHFFFAOYSA-N CNC12CC1CN(C2)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VDRZWBLCKJTACF-LSLKUGRBSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CC(N)C#N)=CC(=O)N(C3CC3)c12 spark 4.0 gram-negative +YNDYNDMQTZGQAG-UHFFFAOYSA-N CN(C)S(=O)(=O)C1CCN(C1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SDOFHHFPWDFDRD-UHFFFAOYSA-N CN(C)C(=O)C1CCN(C1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DYCVBXYYTIVBLQ-UHFFFAOYSA-N Cc1c(N2CC(N)C(F)(F)C2)c(F)cc2C(CN)=C(F)C(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-negative +GCTQZQGMMZGXSW-UHFFFAOYSA-N COC(=O)CNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LIRMOURYDKUAAV-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CO)=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FEJVEYIVPXAUPQ-UHFFFAOYSA-N COC(=O)CCC1=C(CN)c2cc(F)c(N3CC4CC4(N)C3)c(C)c2N(C2CC2)C1=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AIJRCAWGHTWFPJ-UHFFFAOYSA-N Cc1c(ncc2C(CN)=CC(=O)N(C3CC3)c12)N1CC2CC2(N)C1 spark 4.5 [] [] ['Alkaloids'] gram-negative +LHKLZAVQDRDTLA-UHFFFAOYSA-N CNCC1=C(C)C(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WQVISKAAEDQUPJ-UHFFFAOYSA-N CNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NJJNZMGOMSJSHZ-UHFFFAOYSA-N Cc1c(N2CCC(C2)NC2CC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +RCOJPDRAYFWXGE-UHFFFAOYSA-N Cc1c(N2CC3CC3(C2)C(O)=O)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IEWWNLKCCLYVGJ-UHFFFAOYSA-N Cc1c(N2CCC3(CC3N)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VPMGCHKDFBOKFL-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CNCC(N)=O)=CC(=O)N(C3CC3)c12 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZOGUVMHXCDDSCZ-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CNCC#N)=CC(=O)N(C3CC3)c12 spark 5.0 gram-negative +RNBHEMJWXFYLNY-HNNXBMFYSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CN3CCC4=C(C3)ON=C4O)=CC(=O)N(C3CC3)c12 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ULWRJECWTGNULN-UHFFFAOYSA-N Cc1c(N2CCC(C2)S(C)(=O)=O)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HBLULHZQFIYCGY-UHFFFAOYSA-N Cc1c(N2CCC(C2)C#N)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 gram-negative +AAIWFQINTQHRFS-UHFFFAOYSA-N Cc1c(N2CCC(CCN)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NSDZMKRYOCBVEG-UHFFFAOYSA-N Cc1c(N2CCC3(CCCN3)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +LUIKXMUYIXIEOW-UHFFFAOYSA-N Cc1c(N2CC(N)C(F)(F)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-negative +QADBMZOWUOTCEG-HEHGZKQESA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CN)=CC(=O)N([C@@H]3C[C@H]3CO)c12 spark 4.0 [] [] ['Alkaloids'] gram-negative +CQIGILBRUFVWEZ-QCIACWGRSA-N CC1CC1N1C(=O)C=C(CN)c2cc(F)c(N3CC[C@H](N)C3)c(C)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +QNZIWHTYBYJQKV-UHFFFAOYSA-N Cc1c(N2CCC3(CCN3)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VYVACQWMOBTQOZ-QZTJIDSGSA-N C[C@]12C[C@@]1(N)CN(C2)c1nc2N(C3CC3)C(=O)C=C(CN)c2cc1F spark 4.5 [] [] ['Alkaloids'] gram-negative +QEEMJFYFQYSZRH-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C1CNCCN1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RFJUBXIIOGYTDQ-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C1COCCN1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VSWKKNJNBUMPHO-UHFFFAOYSA-N Cc1c(N2CCC3(CCO3)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IEKKOCDZLMTLRN-UHFFFAOYSA-N Cc1c(N2CC3CC(N)C3C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IEKKOCDZLMTLRN-AJAMINHISA-N Cc1c(N2C[C@@H]3CC(N)[C@@H]3C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KQRPLZHXYFARIE-UHFFFAOYSA-N Cc1c(N2CCC3(CCC3)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QEMZHTGOVRNNAL-UHFFFAOYSA-N Cc1c(N2CC3CC2CN3)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MHAPZZUJUBGIAA-LBPRGKRZSA-N CCOC(=O)C1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 4.0 [] [] ['Alkaloids'] gram-negative +MIJRMCNWHVOMAQ-NSHDSACASA-N CCOC(=O)C1=C(Br)C(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 4.0 [] [] ['Alkaloids'] gram-negative +USOMCGOJDBPQAL-UHFFFAOYSA-N Cc1c(N2CCC3(CNC3)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PFVFEERUQYSJOU-UHFFFAOYSA-N Cc1c(N2CCC(O)(CN)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SWXSAVXDNRHBDK-UHFFFAOYSA-N CCc1c(N2CCC(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IUAMMQNLCJCKIY-UHFFFAOYSA-N Cc1c(N2CCC(O)(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LKRWIZRBOZTHTD-UHFFFAOYSA-N CN(C)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 6.0 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZXZRTSZNAAAGA-UHFFFAOYSA-N CNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +OWQWPXYUWCETOU-UHFFFAOYSA-N NC1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C=C spark 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +WBAHHFYGAFGAED-NSHDSACASA-N COc1c(N2CC[C@H](N)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +RCNPLMWCPBZCDL-UHFFFAOYSA-N COc1c(N2CCC(F)(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SQNUZOXFBBYORU-UHFFFAOYSA-N CN1CCN(CC1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 4.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JQYGORUKJDFANA-UHFFFAOYSA-N NCC1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C=C spark 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FGPCCBQGLVESBL-UHFFFAOYSA-N Cc1c(ccc2ccc(C#N)c(C3CC3)c12)N1CCC(CN)C1 spark 6.5 5.5 gram-positive +XJTGHRRSUHNXGG-UHFFFAOYSA-N CNCC1=Cc2cc(ccc2N1C)-c1ccc(cc1)C(=O)OC spark 4.5 [] [] ['Alkaloids'] gram-negative +PPJFDDNCXRGYJQ-UHFFFAOYSA-N CN1CCN(CC1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)C#N spark 5.0 [] [] ['Alkaloids'] gram-negative +KOFMJEZHIVYTMA-KRWDZBQOSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C(CN3CCCC3)=CC(=O)N(C3CC3)c12 spark 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +SECSEBARZADJCP-AWEZNQCLSA-N CNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](O)C3)c(F)cc12 spark 6.0 [] [] ['Alkaloids'] gram-negative +XVERYBPKWNBTOX-INIZCTEOSA-N CCCNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](O)C3)c(F)cc12 spark 6.0 [] [] ['Alkaloids'] gram-negative +ZRSOBGKEXVAYPU-INIZCTEOSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C(CNCCCN)=CC(=O)N(C3CC3)c12 spark 5.5 [] [] ['Alkaloids'] gram-negative +BIXPJWDKFVFRQP-HNNXBMFYSA-N CN(C)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](O)C3)c(F)cc12 spark 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FLARSKDOAUBQFD-UHFFFAOYSA-N CC(C)(C)OC(=O)NC1CCN(C1)c1cc2c(C3CC3)[n+]([O-])ccc2cc1F spark 5.0 gram-negative +KNZZFRXFZYOVDH-UHFFFAOYSA-N CC(C)(C)OC(=O)NCC1CCN(C1)c1cc2c(C3CC3)[n+]([O-])ccc2cc1F spark 4.0 gram-negative +RCIXZSIPEHINAF-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c(Cl)c2C=CC(=O)N(C3CC3)c12 spark 5.5 [] [] ['Alkaloids'] gram-negative +ZJSCLAYQOKUJGK-FQEVSTJZSA-N CN(C)c1cc[n+](CC2=CC(=O)N(C3CC3)c3c(C)c(N4CC[C@H](O)C4)c(F)cc23)cc1 spark 4.0 gram-negative +DJDJGCRKOUSJRM-HNNXBMFYSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C(CNCCN)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +AERSJYMGOUHETH-KRWDZBQOSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C(CN3CCNCC3)=CC(=O)N(C3CC3)c12 spark 5.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +LYRQDZJNCOLIGC-ZDUSSCGKSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C(CO)=CC(=O)N(C3CC3)c12 spark 5.5 [] [] ['Alkaloids'] gram-negative +KRGHTKLPOBTGMA-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c(C=C)c2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +YRHZMFLDTVEBDA-UHFFFAOYSA-N COc1c(F)c(N2CCC(CN)C2)c(C)c2N(C3CC3)C(=O)C=Cc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MJUYMKJKSNOJSK-UHFFFAOYSA-N NCC1CCN(C1)c1ccc2ccc(O)c(C3CC3)c2c1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FVNTXHRJCMFOOJ-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c(CN)c2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +PFDOAUVTDPNPCO-UHFFFAOYSA-N COC1=C(CN)c2cc(F)c(N3CCC(F)(CN)C3)c(C)c2N(C2CC2)C1=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZKMMGRVLLSCFTC-UHFFFAOYSA-N Cc1c(C#N)c(F)c(N2CCC(CN)C2)c2C=CC(=O)N(C3CC3)c12 spark 4.5 gram-negative +SQLRJTZBDVKFSK-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=Cc2c(N2CCC(CN)C2)c(F)c1C1=CNN=C1 spark 5.5 [] [] ['Alkaloids'] gram-negative +JSJVAFAUXNBBIM-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=Cc2c(N2CCC(CN)C2)c(F)c1-c1ccccc1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SQNZGBGIMWHRLF-UHFFFAOYSA-N CNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(CN)C3)c(F)cc12 spark 5.0 [] [] ['Alkaloids'] gram-negative +YSOPGFRFAQKYRR-UHFFFAOYSA-N C1CC1c1nccc2ccc(cc12)N1CCNCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +KJVHQUAEXPFUON-UHFFFAOYSA-N COC1=C(CN)c2cc(F)c(N3CCC(CN)C3)c(C)c2N(C2CC2)C1=O spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UGKBTGNDYVYEGJ-KRWDZBQOSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C(CN(CCN)CCN)=CC(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-negative +BOPBBJQKEKUYRV-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c(C#N)c2C=CC(=O)N(C3CC3)c12 spark 5.5 gram-negative +XTTBNMNAORYZJP-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c(C2=CNN=C2)c2C=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DOISDZXMKNEEOY-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cc2C(CNCCN)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +ISIBLKYCUISZRT-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cc2C(CNCCCN)=CC(=O)N(C3CC3)c12 spark 5.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +KORNJKUPTQPWMS-UHFFFAOYSA-N Cc1c(F)c(N2CCC(CN)C2)c(C)c2N(C3CC3)C(=O)C=Cc12 spark 5.5 [] [] ['Alkaloids'] gram-negative +WGOVYHCEEPIYSZ-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c(N2CCC(CN)C2)c2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +FMYIYFZYZHGBGM-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cc2C(CCN)=CC(=O)N(C3CC3)c12 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IAIDEQBAQPEDLD-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c(Br)c2C=CC(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-negative +FZYGNJVRRYMKFJ-UHFFFAOYSA-N COC1=C(O)c2cc(F)c(N3CCC(CN)C3)c(C)c2N(C2CC2)C1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +ZSVBAFMMFWVTSG-UHFFFAOYSA-N CN(C)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(CN)C3)c(F)cc12 spark 5.5 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CJIVOAAULKEXBT-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +XEEDEBCNKIVZTO-MRXNPFEDSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C1=CCNC1 spark 7.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BCMZFYIKRFUVMW-UHFFFAOYSA-N COC(=O)C1CN(CCN1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BNZZVENVWYIZSJ-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)cc2C(O)=CC(=O)N(C3CC3)c12 spark 4.5 [] [] ['Alkaloids'] gram-negative +PEKLMZFXPIMKNT-ZDUSSCGKSA-N CN[C@H]1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NFGISECDYSCHGI-UONOGXRCSA-N Cc1c(N2C[C@@H](N)[C@@H](F)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +COGOYNMZNMNCAZ-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C#N spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +IUTXZYHCSPIBAO-HNNXBMFYSA-N CN(C)CCOC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](O)C3)c(F)cc12 spark 5.5 6.0 [] [] ['Alkaloids'] gram-negative +ZWRSGKOJVLKZNF-NSHDSACASA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C(O)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +SYIMZIZPFQZNEM-UHFFFAOYSA-N CC(=O)N1CCN(CC1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NFGISECDYSCHGI-ZIAGYGMSSA-N Cc1c(N2C[C@@H](N)[C@H](F)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AAZJPGRHZGZEET-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=Cc2cc(F)c1-c1ccc(CN)nc1 spark 6.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CMOZVJDGIMYARL-UHFFFAOYSA-N COC(=O)C(N)C1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MKYAFRVQCGJSSL-QWHCGFSZSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCC3=NNC(=O)O3)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XYTGGJCFAARAHN-LSDHHAIUSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCCC(O)=O)=CC(=O)N(C3CC3)c2c1C spark 5.0 [] [] ['Alkaloids'] gram-positive +ZQEDSVNOSLCIJZ-LSDHHAIUSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCCC(=O)NO)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +GNEMJYXBUDNWNI-LSDHHAIUSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCC\C(N)=N\O)=CC(=O)N(C3CC3)c2c1C spark 6.5 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JCZGQXCKGBGKMW-UHFFFAOYSA-N Cc1c(N2CC3CCNC3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PWTLRZIEPJAPLA-UHFFFAOYSA-N Cc1c(N2CC3C(N)C3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CBFMGFLPTCZRPA-UHFFFAOYSA-N Cc1c(N2CC3CCC(N)C3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KSEYQWVJPIORTF-UHFFFAOYSA-N CC(Nc1c(F)cc2C=CC(=O)N(C3CC3)c2c1C)C(N)=O spark 4.0 [] [] ['Alkaloids'] gram-negative +YRUFGPFTOQVGJY-LBPRGKRZSA-N Cc1c(N2CC[C@@H](CN)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C#N spark 7.5 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CFTHGRUPFOBCMY-NWDGAFQWSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)C(=N)NO spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +WYURDNKOJIDUNC-UONOGXRCSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCN)=CC(=O)N(C3CC3)c2c1C spark 7.5 5.5 [] [] ['Alkaloids'] gram-positive +XIJLORDNZBQCAT-UONOGXRCSA-N CCOC(=O)C1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)[C@H](C)N)c(F)cc12 spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +JTMVWECCONBGFR-UONOGXRCSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)C1=CNN=C1 spark 7.0 4.0 [] [] ['Alkaloids'] gram-positive +GBHOMFRDSMDEEA-DLBZAZTESA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C(OCCN(C)C)=CC(=O)N(C3CC3)c2c1C spark 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQXACDCSRYNZHW-PKOBYXMFSA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C(OCC3CCOCC3)=CC(=O)N(C3CC3)c2c1C spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GVHCWJSLLXYDJV-LSDHHAIUSA-N COC(=O)CCC1=C(O)c2ccc(N3CC[C@H](C3)[C@H](C)N)c(C)c2N(C2CC2)C1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +RFTPOVAAMZAVGH-LSDHHAIUSA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C(O)=C(CCC#N)C(=O)N(C3CC3)c2c1C spark 4.0 gram-negative +OZVAGGRLYFUGIB-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C(=O)c2ccc1-c1ccc(N)nc1 spark 5.5 [] [] ['Alkaloids'] gram-negative +RFAGNAWDOVZZRP-UHFFFAOYSA-N COC1=C(C)C(=O)N(C2CC2)c2c(C)c(ccc12)-c1ccc(N)nc1 spark 4.5 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ABZFUMLIBVVZQF-AZUAARDMSA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C(OCc3ccccc3)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +KASAXTHNRYRFPB-UONOGXRCSA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C(=O)C(C)(C)C(=O)N(C3CC3)c2c1C spark 5.5 [] [] ['Alkaloids'] gram-negative +GHNWHWVWIXERCR-JTQLQIEISA-N C[C@H]1COc2c(N3Cc4ccncc4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GSVPUTLGKZAGFK-UHFFFAOYSA-N COC1=Cc2cc(F)c(c(C)c2N(C2CC2)C1=O)-c1ccc(N)nc1 spark 5.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CWSOVXIXZSRUMG-UHFFFAOYSA-N Cc1c(N2CCC(N)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +CIOFHRQJGNZSQI-BBMDIEQBSA-N C\C=C\N1C(=O)C=Cc2ccc(N3CC[C@H](C3)[C@H](C)N)c(C)c12 spark 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YGVZPXGOXOWTTK-XCVCLJGOSA-N C\C=C\N1C(=O)C=Cc2ccc(c(C)c12)-c1ccc(N)nc1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XMWBIDZJYPDKGT-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 5.5 [] [] ['Alkaloids'] gram-negative +KXUMTUSCZAFNSF-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MHYLGMWQIUOPGO-WDEREUQCSA-N COc1c(N)c2C=C(C(O)=O)C(=O)N3[C@@H](C)COc(c1N1CC[C@H](C1)C1(N)CC1)c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YEELZULSDMEWGJ-WDEREUQCSA-N COc1c(N2CC[C@H](C2)[C@H](C)N)c(F)cc2C=C(C(N)=O)C(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HQKGMPYBOHEIAH-VIFPVBQESA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2NC(=O)C(=O)N(C3CC3)c12 spark 4.0 [] [] ['Alkaloids'] gram-positive +XJDGIQIAAQVRKE-UHFFFAOYSA-N CC1=NOC(=N1)C1=Cc2cc(F)c(N3CCC(C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AZDSKYDPKBCYAC-SMDDNHRTSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C#N)C(=O)N1c23 spark 7.0 5.0 gram-positive +PQZNUWNXOQFZEI-UHFFFAOYSA-N Cc1c(N2Cc3ccncc3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DNQKLMCAODWOJR-NWDGAFQWSA-N CCc1c(F)c(N2CC[C@H](C2)C2(N)CC2)c2OC[C@H](C)N3C(=O)C(=Cc1c23)C(O)=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QWMRFWSJDUZMSZ-ZWARNHLSSA-N CO\N=C1\C[C@@H]2CN(C[C@@H]2[C@H](N)C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +UOEMUXVLLOZWHO-IGJMFERPSA-N C[C@H]1COc2c(N3CC[C@H](C3)[C@@H](N)C(F)F)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RVCKXZHXZDCMEY-QGZVFWFLSA-N CCOC(=O)C(C(=O)OCC)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HKDFIIOVCZSACY-QGZVFWFLSA-N CN(C)C(=O)CC1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HVIMXMAMEXCMCG-UHFFFAOYSA-N Cc1c(N2CCC(CC2)C2(N)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KSTPNPFJEMYMGG-QGZVFWFLSA-N CCOC(=O)CC1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YPZDIVBFPIDFOM-UHFFFAOYSA-N Cc1c(N2CCNC(=O)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NVLBIMNFRSEXOK-WDEREUQCSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)c(CN)c3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SJJBGTANQLOHPV-UHFFFAOYSA-N Cc1c(N2CCC(CNC(=O)OC(C)(C)C)C2)c(F)cc2C=C(C#N)C(=O)N(C3CC3)c12 spark 5.0 gram-positive +LTNVYIDDCYUASB-UHFFFAOYSA-N Cc1c(N2Cc3cnc(cc3C2)C(O)=O)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IITXFVNZYZXMLX-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(C3=NN=NN3)C(=O)N(C3CC3)c12 spark 7.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXBBFXHYNUEKCX-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CC(O)C3)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VEENWBMVAAWLNA-DOTOQJQBSA-N CO[C@@H]1CN(C[C@@H]1C1(N)CC1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HBBRUUXKEORNDR-TVKKRMFBSA-N CC1Cc2c3N1C(=O)C(=Cc3cc(F)c2N1CC[C@H](C1)C1(N)CC1)C(O)=O spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HCBFSCYAEMQTED-XLLULAGJSA-N C[C@H]1COc2c(N3CCC4(CC4N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QAHNHHJOQSFNNU-UHFFFAOYSA-N Cc1c(N2CCC3(CCCNC3)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +PAOUJRBXEOCNDO-UHFFFAOYSA-N COc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HIBLIDPQFKWTSW-WDEREUQCSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3N(C)C(=O)C(=O)N1c23 spark 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LTHCRVALSXRYAC-UHFFFAOYSA-N Cc1c(N2CCc3cccnc3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HODKEDHAZXHAJM-CMPLNLGQSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C4=NNC(=O)O4)C(=O)N1c23 spark 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NNMWTONZPMWDGM-CMPLNLGQSA-N C[C@H]1CSc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.5 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FPFHYOXWMNBTSZ-ZYMOGRSISA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C(=CC(=O)N(C3CC3)c12)N1CCC(C1)C#N spark 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IQUYZBZQLNWTHC-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)COC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JUXPGWHJJULDSS-CYBMUJFWSA-N Cc1c(N2CC[C@H](C2)C(C)(C)O)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHFSZJMJLVNQHN-WFBYXXMGSA-N C[C@H]1COc2c(N3C[C@H](F)[C@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JHYZWKDYAMMKLT-GXTWGEPZSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CCCC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YHURNXLOUBSWIS-APDXDRDNSA-N C[C@H]1COc2c(ccc3C=C(C(O)=O)C(=O)N1c23)N1CCC(F)(CN)C1 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CRDMMWVFEZCAPG-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CC(=O)NO)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KZJBZSGXNVNLCM-CMPLNLGQSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)c(C)c3C=C(C(O)=O)C(=O)N1c23 spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VTOMNFIAJZLDRV-VTBWFHPJSA-N C[C@@H]1CCCN1C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.5 [] [] ['Alkaloids'] gram-positive +QRAYACFTGFMZNE-RXRGJXTISA-N C[C@H]1C[C@]1(N)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WAWIOOPAPHAOPO-IHBJSSOOSA-N C[C@H]1COc2c(N3CCC(C)(CN)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JZWHQRVJZUMALJ-QGZVFWFLSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(C3=CCNC3)C(=O)N(C3CC3)c12 spark 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UJJFSIGXMZDQKD-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CCC(O)C3)=CC(=O)N(C3CC3)c12 spark 4.5 [] [] ['Alkaloids'] gram-positive +VHCSDROWLKIFJK-ZETCQYMHSA-N C[C@H]1COc2c3N1C(=O)C(=Cc3cc(F)c2-c1cc(F)c(N)cc1F)C(O)=O spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +QZAOWAGRRNQZLG-UHFFFAOYSA-N Cc1c(N2CCC(CN)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OSSCHMWKCLLCRA-JTQLQIEISA-N C[C@H]1COc2c(N3Cc4cccc(F)c4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VHRUJCCLRIWARS-UHFFFAOYSA-N CCOC(=O)C(CO)=C1CCN(CC1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OBFABYTZQBCCFL-FWDPORAESA-N C[C@H]1COc2c(N3C[C@H](N)[C@H](CO)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HEVOESXHSMZYCR-QXXIUIOUSA-N C[C@H](N)[C@@H]1CCN(C1)c1c2CC(C)N3c2c(C=C(C(O)=O)C3=O)cc1F spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTUVCYOABIMQHX-NUHJPDEHSA-N C[C@H]1COc2c(N3CCC(C3)C3(N)COC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MTEXDBQTCFUGQW-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)CN)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JUXPGWHJJULDSS-ZDUSSCGKSA-N Cc1c(N2CC[C@@H](C2)C(C)(C)O)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JSDUSRGMCSSDDS-NEPJUHHUSA-N NC1(CC1)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](CO)COc1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YDVRNGOHKFNCEB-CMPLNLGQSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C4=NOC(=O)N4)C(=O)N1c23 spark 6.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UQKSDKSENHVJGL-LLVKDONJSA-N NC1(CC1)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3CCOc1c23 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DXWZOANHFOVGCE-WCQYABFASA-N CNC1(CC1)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QEWBQCFHMVVIAU-XJKSGUPXSA-N Cc1c(N2C[C@@H](CO)[C@@H](C2)C2(N)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ANZCJMHELCWMHW-PQHMUEMWSA-N Cc1c2N(C3CC3)C(=O)\C(=N\N)c2cc(F)c1N1CC[C@H](N)C1 spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +GYYBSZWBKSAXOK-QRWMCTBCSA-N CN(C)C(=O)C1CCN(C1)C1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)C3(N)CC3)c(F)cc12 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GPAWRABCZNXEPE-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(O)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RKECOYVXZWXFBH-QMMMGPOBSA-N CN1C(=O)C(=O)C(O)(O)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 4.0 [] [] ['Alkaloids'] gram-positive +VITMVGXJCBGBSF-CZUORRHYSA-N Cc1c(N2C[C@@H](C#N)[C@@H](C2)C2(N)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.5 gram-positive +VJGMFWLRAHRBHA-FZWSLVFFSA-N C[C@H]1COc2c(N3CCC4NCCCC4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VAOTZAVFRIKFHB-LLVKDONJSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2N=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QJRRBQCFDRFIQN-TZEZXSRRSA-N C[C@H]1COc2c(N3C[C@@H]4CCC(N)[C@@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DMZAJZGKLPKUHW-PXYINDEMSA-N C[C@H]1COc2c(N3CCC(CNC4CC4)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 4.5 ['Aspidosperma-Iboga hybrid type (Vinca alkaloids)'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UNWAQKQQFZTCBT-JTQLQIEISA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(=O)NN spark 4.5 4.5 [] [] ['Alkaloids'] gram-positive +AKXNFKSCTNNSPQ-KYJZABPNSA-N COC(=O)\C=C1\C(=O)N(C2CC2)c2c1cc(F)c(N1CC[C@H](N)C1)c2C spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +HUWYAFTXUGNRII-YVEFUNNKSA-N Cc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OGKZILZGYUFYAP-WSNQVKOXSA-N C[C@H]1COc2c(N3C[C@H]4[C@@H](C3)[C@@H]4N(C)C)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NLXJJJVAYAOLLQ-QZXWKGOOSA-N C[C@@H]1CN(C[C@@]1(C)CN)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +QQDLPLGRRBWEQL-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)CO)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 6.5 [] [] ['Alkaloids'] gram-positive +VQHYGLZHKSKKMY-UHFFFAOYSA-N COc1ccc(cn1)C1=Cc2cc(F)c(N3CCC(C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WVOUQYNTBSDNMR-HPNDGRJYSA-N COc1ccccc1C1=CC(=C(O1)c1ccncc1)c1ccc2\C(CCc2c1)=N\O spark 5.0 [] [] ['Alkaloids'] gram-positive +JMNVUAYAAICYEN-NJNXFGOHSA-N O\N=C1/CCc2cc(ccc12)C1=C(OC(=C1)C1=CCCC1)c1ccncc1 spark 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +ZRWQNEXXFDHQGB-VIFPVBQESA-N C[C@H]1COc2c(N3CCN(C)CC3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +PBBXCBYOSUYVBS-LBPRGKRZSA-N CN1C(=O)C(CO)=C(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ILHKDVQQOFYVIF-UHFFFAOYSA-N Cc1c(N2CCC3(CC3(Cl)CN)CC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LWEUREAPCIXBMQ-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CNCC(=O)NO)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +XKCFPFHDPWRVJD-CMKODMSKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=CC(=O)N([C@@H]3C[C@H]3c3ccccc3)c12 spark 4.0 [] [] ['Alkaloids'] gram-positive +QVHNEDBZDDRTFL-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(C(=O)N(C3CC3)c12)c1ccnc(O)c1 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KMVCKISOYLOAGJ-UHFFFAOYSA-N CN1C=C(C=CC1=O)C1=Cc2cc(F)c(N3CCC(C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AKQSXWXIZGPTQL-CYBMUJFWSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N)C(=O)N(C3CC3)c12 spark 6.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UQCFZXUZBMASIK-VAECKANCSA-N C[C@H]1COc2c(N3C[C@H]4CCC[C@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HUWABVWAXDIGMV-UHFFFAOYSA-N Cc1c(N2CCC(CC2)C(N)=O)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 [] [] ['Alkaloids'] gram-positive +BLKSSERKTREJGH-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=NC(=O)N(C3CC3)c12 spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +QJRRBQCFDRFIQN-KPIFTKLCSA-N C[C@H]1COc2c(N3C[C@H]4CCC(N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HWNUUKUDIVNGNV-NSHDSACASA-N C[C@H]1COc2c3N1C(=O)C(=Cc3cc(F)c2N1CCCN(CC(F)F)CC1)C(O)=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JDHQPSOILSQSNP-UHFFFAOYSA-N CCCN(C)C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XWHLYUIRZINPFB-WHCXFUJUSA-N CN(C)C(=O)C1CCN(C1)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SNVKOSGKLTUIPY-RMVUQKRGSA-N CO[C@H]1CC[C@@H]2CN(C[C@@H]2[C@@H]1N)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PXWNQWKFTOCEMW-WCQYABFASA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=CC(=O)N1c23 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PRYOSAVQXPFFMI-UHFFFAOYSA-N Cc1c(N2CCCCC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +WOKWHPLJVWSMGI-RIEGTJTDSA-N C[C@@H]1C[C@H]1N1C(=O)C=Cc2cc(F)c(N3CC[C@H](N)C3)c(C)c12 spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +IOOUHCPDIHUBBH-ROPPNANJSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CC[C@H](C3)S(C)(=O)=O)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XPIYCQDMMRJCLF-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)NN)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IWJUVKGVLOXJIM-UHFFFAOYSA-N Cc1c(N2CCC(N)(C2)C#N)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 gram-negative +UOEMUXVLLOZWHO-RWEMILLDSA-N C[C@H]1COc2c(N3CC[C@H](C3)[C@H](N)C(F)F)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VJVFRRLJIUSMJW-JTQLQIEISA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2N=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +BEEXNWZQBTXGGE-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(C(=O)N(C3CC3)c12)c1cccnc1O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KDPUIDFHCUISIV-MEDUHNTESA-N Cc1c(N2CC[C@@H](C2)[C@H](N)CO)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UAUFTDIUBKULJP-UHFFFAOYSA-N CN1CCN(CC1)C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BNYBGHSQONPMCQ-AKABHXMESA-N CCC(N)[C@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WSAQKOLYPVGSQF-AEFFLSMTSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N3CC[C@H](O)C3)C(=O)N(C3CC3)c12 spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +ZSWMIFNWDQEXDT-ZESJGQACSA-N C[C@H]1COC(=O)N1C1=NOc2c1cc1CC3([C@H]4[C@H](C)O[C@H](C)CN4c1c2F)C(=O)NC(=O)NC3=O spark 6.5 5.5 [] [] ['Alkaloids'] gram-positive +OWVHZILPDSCUMX-JHAYDQECSA-N C[C@H]1COc2c(N3CCCC4(CCN(C)C4)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AYADBQXZTFUBPQ-HCGXMYGOSA-N CO\N=C\C1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZHBBFJQBRDXEDL-FAPJJIHTSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)S(C)=O spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QBWBXWLKORHFIZ-KDGBHJTFSA-N C[C@H]1COc2c(N3CC[C@H](C3)[C@@]3(N)CC3(C)C)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] [] ['Alkaloids'] gram-positive +JVVMQDOJADSZTK-UHFFFAOYSA-N CC1=NOC(CC2=CC(=O)N(C3CC3)c3c(C)c(N4CCC(C4)C4(N)CC4)c(F)cc23)=N1 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BWOQVWTVYDKYEV-NSHDSACASA-N CN1C(=O)C(O)=C(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CUMSOLCQONBIGE-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CCC(N)C3)=CC(=O)N(C3CC3)c12 spark 5.5 [] [] ['Alkaloids'] gram-positive +WAVIXZJTDWKMAY-CYBMUJFWSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(C(=O)NO)C(=O)N(C3CC3)c12 spark 7.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JWDMGBCZPFHSCL-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)NCCN)=CC(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MEUMCHNNGNWLEO-CMPLNLGQSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C(O)=O)C(=S)N1c23 spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WHUDTNWODMKOCX-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2=NNC(=O)O2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +TTZAYMSYELNSJA-ZDUSSCGKSA-N C[C@H]1COc2c(N3CCC4(CCCN4C)CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JUKQSKZDQGIDKC-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C1=NNC(=O)O1 spark 5.0 [] [] ['Alkaloids'] gram-positive +JCGJVGMPIYNWIN-MEDUHNTESA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CC[C@H]3N)C(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +XMUJPVHAVWBNSM-UHFFFAOYSA-N COc1c(N2CCN(C)CC2)c(F)cc2C=C(O)C(=O)N(C3CC3)c12 spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZKJNFKYDYZMSDU-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C(=O)c2cc(F)c1N1CCC(F)(CN)C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WSUBARLRPFUXDA-GARJFASQSA-N C[C@H](N)[C@@H]1CCN(C1)c1cc(F)c2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +PUYKZOKTEMMDOB-CYBMUJFWSA-N CN(C)C(=O)C1=C(O)c2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MZWDXVXTJYEWQC-UHFFFAOYSA-N Cc1c(N2CCCC2)c(F)cc2C(CCN)=C(O)C(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +KDPUIDFHCUISIV-BDJLRTHQSA-N Cc1c(N2CC[C@H](C2)[C@H](N)CO)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MNIWLNSDCWDMLW-PYUWXLGESA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CC[C@H](C3)C(N)=O)=CC(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NUHDXRVRMDXMED-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(C#N)=C(O)C(=O)N(C3CC3)c12 spark 6.0 4.0 gram-positive +ZKUBEVCBXXWJRJ-YDXZSXENSA-N C[C@H]1COc2c(N3CC4CC4(N)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CCAHHDQDKQSACE-IPMBLIMHSA-N Cc1c2N(C3CC3)C(=O)\C(=N/O)c2cc(F)c1N1CC[C@H](N)C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RDDDCLZVCXXYOH-ZDUSSCGKSA-N COc1cc2N(C)C(=O)C(C#N)=C(C3CC3)c2c(C)c1N1CC[C@H](N)C1 spark 4.0 gram-positive +WAYHTPHEIDAFRC-HNNQXCQYSA-N CN(C)C(=O)C(O)C1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)C3(N)CC3)c(F)cc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DZOAVYSAZNGIGD-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CC3=NSC(=O)N3)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FTJCAXWEUKUIPE-UHFFFAOYSA-N CCCNC(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXCWBHQPTZXFKH-UHFFFAOYSA-N Cc1c(N2CC(N)C(F)(F)C2)c(F)cc2C=C(C#N)C(=O)N(C3CC3)c12 spark 5.0 5.0 gram-positive +GIZRJTGPDXJWHI-URGPHPNLSA-N CN(C)CCc1ccc(cc1)C1=CC(=C(O1)c1ccncc1)c1ccc2\C(CCc2c1)=N\O spark 5.0 [] [] ['Alkaloids'] gram-positive +HAROZUBOLLPGLB-NSHDSACASA-N CNC(=O)C1=CN2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(C1=O)c23 spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +ROBNXTCPEFNFPA-OMOCHNIRSA-N Cc1c(N2CC[C@H](C2)C2(N)CC2)c(F)cc2C=C(N3CCC(C3)C(O)=O)C(=O)N(C3CC3)c12 spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UCRYHVTUQCMMFV-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=CC(=O)N(c12)C1(C)CC1 spark 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZAKZKBGSSJKKT-NSHDSACASA-N Cc1c2N(C3CC3)C(=O)Cc2cc(F)c1N1CC[C@H](N)C1 spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +GABKWKMYWVJTMP-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CCC(N)CC3)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-positive +OLAXCRVFADZAIJ-UHFFFAOYSA-N Cc1c(N2CCCC2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-positive +RLJMWZJHBLRQQU-WDEREUQCSA-N C[C@H]1COc2c(cc(N)c3C=C(C(O)=O)C(=O)N1c23)N1CC[C@H](C1)C1(N)CC1 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UDNUEEGANPZZGI-HOTGVXAUSA-N Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LKFAJAFYGFCRLX-UHFFFAOYSA-N COC(=O)C1=Cc2cc(F)c(N3CCC(CC3)=C(Cl)CO)c(C)c2N(C2CC2)C1=O spark 6.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JQDBOUXHORWZDZ-CQSZACIVSA-N COC(=O)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QIMYPEADWKAUPB-JSGCOSHPSA-N C[C@H]1COc2c(N3C[C@H](CN)C4(C3)CCOCC4)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CCTVAEJCZNDLNU-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(N)=O)=CC(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PPUUXQHJGFOQQF-HZPDHXFCSA-N Cc1c(N2C[C@H]([C@@H](C2)C2(N)CC2)C2=NN=CO2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KEPVEHYMVXRKMK-MXZCIGPVSA-N C[C@H]1COc2c(N3C[C@H]4CN(C)C[C@H](O)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PROFAMGBXVUMIE-MLGOLLRUSA-N Cc1c(N2C[C@@H](N)[C@@H](C2)C#N)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 gram-negative +HDZHWGSJYVXJMQ-MPCWIPMNSA-N C[C@H]1COc2c(N3CCN4[C@@H]5CC[C@@H](C5)C4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KDXGXWWZRASYSE-IETSOEAISA-N C[C@H]1COc2c(N3CC[C@H](C3)[C@@H](N)C3CC3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AMPKUJINXVRUDE-CQSZACIVSA-N Cc1c(N2C[C@@H](CN)C3(CCC3)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AGAHPWKPARFFSO-YARBFKLUSA-N C[C@H]1COc2c(N3C[C@@H]4CN[C@H](CO)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KCDIATXUESOVBV-XPXRSFDGSA-N CN1CCN(CCOc2ccc(cc2)C2=CC(=C(O2)c2ccncc2)c2ccc3\C(CCc3c2)=N\O)CC1 spark 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +OCTKYLYGTRSZDN-CQSZACIVSA-N CN(O)C(=O)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GJDWGKMIKBCVGI-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C1=NSC(=O)N1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DWSFPKVVAIHAQW-UHFFFAOYSA-N Cc1c(N2CCC(C2)C#N)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.0 4.0 gram-positive +LNGRRQKFMLADER-UHFFFAOYSA-N CN(C)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JBDTYZLQNASEHU-SJNURJFVSA-N C[C@H]1COc2c(N3CC[C@@]4(CC4N)C3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VGBXLFOVHMYJBV-KDKPCJNHSA-N C[C@H]1COc2c(N3C[C@@H]4CCC[C@]4(CN)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GKQWWYKHPOCQJD-AWEZNQCLSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C=C(C#N)C(=O)N(C3CC3)c12 spark 5.0 5.0 gram-positive +LBXZOWWWWJDPKP-DCBWTQNWSA-N C[C@H]1COc2c(N3CCC4CCNCC4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PRTYXQHSWLSVKZ-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CN3C=CC(=C3)C(O)=O)=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IYKSRVCSTRPRAH-QEHHLIOKSA-N C[C@H]1COc2c(N3CC4CC4(N)C3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZJXJYZAKKDFDDP-UHFFFAOYSA-N Cc1c(N2CC(N)C(F)(F)C2)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-positive +NZLXWQDQSDUXKE-VIFPVBQESA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2N(O)C(=O)C(=O)N(C3CC3)c12 spark 4.0 [] [] ['Alkaloids'] gram-negative +FAYOJORGWCTXOR-UHFFFAOYSA-N Cc1c(N2CCN(CC2)C(=O)CN)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 4.5 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KZGZWNKCCRHHEV-SJKOYZFVSA-N CC1=NN=C(O1)[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 5.0 ['Aspidosperma-Iboga hybrid type (Vinca alkaloids)'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KZGZWNKCCRHHEV-YVEFUNNKSA-N CC1=NN=C(O1)[C@H](N)[C@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 5.0 ['Aspidosperma-Iboga hybrid type (Vinca alkaloids)'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JWLIEILVVDYTAB-WHXUTIOJSA-N CC(O)C1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 4.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PPLORQPEHFLYMH-HZPDHXFCSA-N COC(=O)[C@@H]1CN(C[C@H]1C1(N)CC1)c1c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c2c1C spark 4.5 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FTNRKJYADQJOKY-OAHLLOKOSA-N COC(=O)CNC1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GCRQUGXLVJPKRM-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)NC3CC3)=CC(=O)N(C3CC3)c12 spark 5.5 [] [] ['Alkaloids'] gram-positive +KFLNYTVZADPDKX-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(NCC(O)CCl)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VREXKOZTBQBOOZ-GMXVVIOVSA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IOOUHCPDIHUBBH-IJHRGXPZSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CC[C@@H](C3)S(C)(=O)=O)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WZZCWMRQWRDSAX-JTQLQIEISA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)B(O)O spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +OIDBBBHDPNMVFN-UHFFFAOYSA-N Cc1c(N2CC(N)C(CN)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FOJITSNSODYKIZ-UHFFFAOYSA-N CN(CCO)C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C3(N)CC3)c(F)cc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AMLPGXSWQLLTLP-UHFFFAOYSA-N Cc1c(N2CCC(CNC3CC3)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QRAYACFTGFMZNE-IMNBQUMTSA-N C[C@@H]1C[C@@]1(N)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KDGRMOKPGMUTMY-CMPLNLGQSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C=C(C4=NN=NN4)C(=O)N1c23 spark 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GTOBYRWMOYSKAJ-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2N(O)C(=O)C(=O)N(C3CC3)c12 spark 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WAYDAWDACXCZJE-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cc2C=C(C3=NNC(=O)O3)C(=O)N(C3CC3)c12 spark 6.0 [] [] ['Alkaloids'] gram-positive +CBJQHYKDEQBFEX-JTQLQIEISA-N COc1c(N2CC[C@H](N)C2)c(F)cc2C=C(O)C(=O)N(C3CC3)c12 spark 4.5 5.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +WVBDRESWXWIJQG-OAHLLOKOSA-N CN(C)C(=O)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VNACXXOCTAVKNN-CQSZACIVSA-N CN1N=C(OC1=O)C1=Cc2cc(F)c(N3CC[C@H](C3)C3(N)CC3)c(C)c2N(C2CC2)C1=O spark 6.5 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OXJPFVSRHLTICW-WDEREUQCSA-N COc1c(N2CC[C@H](C2)[C@H](C)N)c(F)cc2C=C(O)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GYTXPWNEFAKDOU-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2NC(=O)C(=O)N(C3CC3)c12 spark 6.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UTJVCABISMGQON-FTNKSUMCSA-N C[C@H]1COc2c(N3CCOC(CN)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GKDQZJAPVHOOCE-IPWFMCSPSA-N C[C@H]1COc2c(N3CCC(C3)C(N)CF)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BBBBPBVYBVULCJ-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CC(=O)N3CCC3)=CC(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BNYBGHSQONPMCQ-FEBOZLGHSA-N CCC(N)[C@@H]1CCN(C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HENLLKAHXOSMAR-NKUHCKNESA-N Cc1c(N2CC[C@H](N)C2)c(F)c2OCC(O)C3=CC(=O)N(C4CC4)c1c23 spark 5.0 [] [] ['Alkaloids'] gram-positive +CBNBLQDCRIDVLN-LPEHRKFASA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)c(F)c2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 7.0 5.5 [] [] ['Alkaloids'] gram-positive +ZTVCHVQWLVINCA-VBPRVYHDSA-N C[C@H]1COc2c(N3C[C@H]4[C@H](N)[C@H]4C3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QWMRFWSJDUZMSZ-RHGMGZKDSA-N CO\N=C1/C[C@@H]2CN(C[C@@H]2[C@H](N)C1)c1c(F)cc2C=C(C(O)=O)C(=O)N3[C@@H](C)COc1c23 spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +VJPUMCPWVYWKRF-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)CO)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QRVUYOBORBUDKE-FICKWOFCSA-N C[C@H]1COc2c(N3CC[C@@]4(CC4N)C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DLPDTVAKSOCKCG-ZIBATOQPSA-N C[C@H]1COc2c(cc(F)c3C=C(C(O)=O)C(=O)N1c23)N1C[C@@H]2CCCN[C@@H]2C1 spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +RODDDUCUHRTCJU-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)c(F)c2C(CO)=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MUIYILTUZRDGHT-UHFFFAOYSA-N COC(=O)CC(N)C1CCN(C1)c1c(C)c2N(C3CC3)C(=O)C=Cc2c(F)c1F spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +NEGCSEWKIWHFPE-LBPRGKRZSA-N COCC1=C(CN)c2cc(F)c(N3CC[C@H](N)C3)c(C)c2N(C2CC2)C1=O spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OYFGSVUBAVIBRD-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CN)=C(CO)C(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XLRRXEUHPWINCO-WOJBJXKFSA-N Cc1c(N2C[C@]3(N)C[C@]3(CO)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JZMSKHXIUJMDDB-BDQBCWGISA-N Cc1c(N2C[C@H]3[C@H](O)[C@H]3C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IEQWJJKCGJNZKL-SZELWCTASA-N C[C@@H]1[C@@H]2CN(C[C@]12N)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JNIKAAKROJNRAT-ZMOGYAJESA-N CO\N=C1/CN(CC1N)c1c(C)c2N(C3CC3)C(=O)C=C(CN)c2c(F)c1F spark 5.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MVVNDVBEGWZLQF-JTQLQIEISA-N NCC1=CC(=O)N(C2CC2)c2c(Cl)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +QRFJCLAEYRVNRS-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2-c3cnccc3C(=O)N(C3CC3)c12 spark 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BGAKHCZVADGGGW-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CCNC3)C(=O)N(C3CC3)c12 spark 6.5 5.5 [] [] ['Alkaloids'] gram-positive +CJYOTTGEOMJCRO-ONGXEEELSA-N C[C@H]1COc2c(N3CC[C@H](N)C3)c(F)cc3C(CN)=CC(=O)N1c23 spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +VDFJFWUFNYWJQA-UHFFFAOYSA-N Cc1c(N2CC3C(C2)C3(F)F)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UXSSAUUWEWDXLX-UHFFFAOYSA-N Cc1c(N2CC3CC3(CO)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UALCDBWEERFPLS-OVWNDWIMSA-N Cc1c(N2C[C@@H]3C[C@]3(N)C2)c(F)cc2C(CN)=C(Cl)C(=O)N(C3CC3)c12 spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UALCDBWEERFPLS-GIGQVBGESA-N Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc2C(CN)=C(Cl)C(=O)N(C3CC3)c12 spark 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LAESGJJQXXPMEE-APDXDRDNSA-N C[C@H]1COc2c(N3CCC(F)(CN)C3)c(F)cc3C(CN)=CC(=O)N1c23 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AWMJUQBXCRHJML-UHFFFAOYSA-N COC(=O)CC(N)C1CCN(C1)c1c(C)c2N(C3CC3)C(=O)C=Cc2c(F)c1OC spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IQACZLSEIVBDBE-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CN)=C(C3CC3)C(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZJWHCVZINKAXRH-BXUZGUMPSA-N Cc1c(N2C[C@@H](N)[C@H](CC#N)C2)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 5.0 gram-positive +FTHYNWLTBUFVDM-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=C(CN)c2cc(F)c1C(=C)CN spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +XIMNFSGJQAGNSP-IHWYPQMZSA-N Cc1c(\C=C/CN)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +XIMNFSGJQAGNSP-NSCUHMNNSA-N Cc1c(\C=C\CN)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +RLLPVAJHFRRBDR-NEPJUHHUSA-N Cc1c(N2C[C@@H](CN)[C@H](CO)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YDEWHBBBDQIJBQ-BXUZGUMPSA-N Cc1c(N2C[C@@H](N)[C@H](CC#N)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 gram-positive +TZPDAOGKPNRASB-MVVMVCHASA-N COC(=O)C1[C@H]2CN(C[C@@H]12)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 4.5 5.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +TZPLDWGWNMLPMA-MCPYQZEQSA-N CCOC(=O)C1[C@H]2CN(C[C@@H]12)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 4.0 6.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PPOXHITZXOXRHW-JTQLQIEISA-N Cc1c(N2CC[C@H](N)C2)c(F)c(F)c2C3=CNC=C3C(=O)N(C3CC3)c12 spark 6.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ITFIRDXOJLWAPX-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=CNC=C3C(=O)N(C3CC3)c12 spark 5.5 4.5 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UOGKFSXOPVGQIG-UHFFFAOYSA-N CC1=C(CN)c2cc(F)c(N3CC4(C)CC4(N)C3)c(C)c2N(C2CC2)C1=O spark 6.0 5.5 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VGFYAHIEIAFAHM-UHFFFAOYSA-N Cc1c(N2CCC(C2)C(N)C(O)=O)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CMOKBPXEZYQKNR-UHFFFAOYSA-N COC(=O)C(N)C1CCN(C1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YHNWQTDFDIFLPE-UHFFFAOYSA-N CCOC(=O)C12CC1CN(C2)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XPEQJRWBKYVFRJ-ZSHCYNCHSA-N Cc1c(N2C[C@H]3[C@H](CO)[C@H]3C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TYGWDBMRGWKFFW-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)c(F)c2C(CN)=C(F)C(=O)N(C3CC3)c12 spark 6.5 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KQFYVHJMZOYCDI-CLJLJLNGSA-N Cc1c(N2C[C@@H](CNC(=O)OCc3ccccc3)[C@H](CNC(=O)OCc3ccccc3)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +OIKGJGGXFFVJIV-VXGBXAGGSA-N Cc1c(N2C[C@@H](CN)[C@H](CN)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +GOCFUJACHHNNCR-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(CN)=C(F)C(=O)N(C3CC3)c12 spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +HKQLTNQXGHKMJZ-UHFFFAOYSA-N CC1CC(OC2=C1C(=O)N(C1CC1)c1c(C)c(Br)c(F)cc21)C1=C(O)c2cc(F)c(Br)c(C)c2N(C2CC2)C1=O spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JQJYSQPRNFCZIE-HGKCTWBKSA-N CC(=O)N[C@H]1[C@H]2CN(C[C@@H]12)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KFBUHBSBXJDYGX-JLVBRIDZSA-N Cc1c(N2C[C@H]3[C@@H](C2)[C@H]3NS(C)(=O)=O)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LHVANAIBQZQIPT-RYUDHWBXSA-N Cc1c(N2C[C@@H](CO)[C@H](CO)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LULNXHJEGWHLAY-IUODEOHRSA-N CCOC(=O)[C@@H]1CN(C[C@H]1CN)c1c(C)c2N(C3CC3)C(=O)C=Cc2c(F)c1F spark 5.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IXWNNJLQHWQZTR-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)c(F)c2C(CN)=C(Cl)C(=O)N(C3CC3)c12 spark 6.5 5.5 [] [] ['Alkaloids'] gram-positive +IARDMFWJAUIVQD-TXEJJXNPSA-N Cc1c(N2C[C@H](N)[C@H](N)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +JQJYSQPRNFCZIE-MNZLEMJZSA-N CC(=O)N[C@@H]1[C@H]2CN(C[C@@H]12)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IARDMFWJAUIVQD-VXGBXAGGSA-N Cc1c(N2C[C@@H](N)[C@H](N)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +LBHNAULTEBYFIQ-NSPYISDASA-N Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LBHNAULTEBYFIQ-WLRWDXFRSA-N Cc1c(N2C[C@@H]3C[C@]3(N)C2)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FIPGRLJPCBIPPO-MLGOLLRUSA-N Cc1c(N2C[C@@H](N)[C@@H](CO)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZIVIFWILJFWKGT-UHFFFAOYSA-N CN(C)C1CCN(C1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MTEUYKDHDILENN-UHFFFAOYSA-N Cc1c(N2CCC(C2)N2CCOCC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FTGXLVYQAYUAIU-UHFFFAOYSA-N Cc1c(N2CCC3CC23)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UNDRILLXWWGAKU-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=C(CNS(C)(=O)=O)C(=O)N(C3CC3)c12 spark 5.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NLHFSYVGLNHTIH-UHFFFAOYSA-N CC(=O)NCC1=Cc2cc(F)c(N3CCC(F)(CN)C3)c(C)c2N(C2CC2)C1=O spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OIJJIBLRVCFGBF-UHFFFAOYSA-N Cc1c(CN)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 [] [] ['Alkaloids'] gram-negative +MMBFOTHXWQITMX-UHFFFAOYSA-N CC1CCCN1c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +RDIQQFZQTAEAAE-BLLLJJGKSA-N Cc1c(N2C[C@@H]3CN[C@@H]3C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YWFZWBXJFLPPSA-UHFFFAOYSA-N Cc1c(N2CCC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AGFVSUPOKRRKCM-UHFFFAOYSA-N Cc1c(N2CCC(F)(CNC(=O)OC(C)(C)C)C2)c(F)cc2C=C(CO)C(=O)N(C3CC3)c12 spark 4.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YEVWLKINKZUYCI-LBPRGKRZSA-N CCC1=C(CN)c2cc(F)c(N3CC[C@H](N)C3)c(C)c2N(C2CC2)C1=O spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +PMAHFFUFKDPEHB-UHFFFAOYSA-N Cc1c(N2CC3CC3(CN)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VJLVAMBAEOAYLV-UHFFFAOYSA-N Cc1c(N2CC(F)(F)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AKFNLRLTWCTTAG-UHFFFAOYSA-N Cc1c(N2CCC(O)(C2)C2CCCCN2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +IBXSUUNFUFPTEU-UHFFFAOYSA-N Cc1c(N2CC3CC3C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HJUMZPNQQGWDHK-UHFFFAOYSA-N CCNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(C3)C(N)CO)c(F)cc12 spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +TWTVWDDLUQEWFI-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QSTBSBFYTOBRKT-UHFFFAOYSA-N Cc1c(C2CCCC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +NHOFYONGOZXICF-UHFFFAOYSA-N Cc1c(N2CC3CNCC3C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MQFPAPZXNUQFSC-UHFFFAOYSA-N Cc1c(N2CC3CCCCC3C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SLEGWGWRAIDPDY-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(CN)=C(C#N)C(=O)N(C3CC3)c12 spark 6.5 5.0 gram-positive +PCANDJJZZZPGLW-UHFFFAOYSA-N CCC1=C(CN)c2cc(F)c(N3CCC(F)(CN)C3)c(C)c2N(C2CC2)C1=O spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +VEFHJGWSWSWHDN-UHFFFAOYSA-N COCC1=Cc2cc(F)c(N3CCC(F)(CN)C3)c(C)c2N(C2CC2)C1=O spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +FCKIWPWRNIPHHI-UHFFFAOYSA-N NCC1=CC(=O)N(C2CC2)c2c3CCCC4CCCN4c3c(F)cc12 spark 4.5 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +VEVNWJUXIQALFT-UHFFFAOYSA-N NCC1=CC(=O)N(C2CC2)c2c1cc(F)c1N3CCCC3CC=Cc21 spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +BCBSXDLQIYZMIJ-UHFFFAOYSA-N Cc1c(N2CCC(C2)C(N)CO)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +LBHNAULTEBYFIQ-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TZLMZBHIBWVODX-UHFFFAOYSA-N COCc1c(N2CCC(F)(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RUWPGOJNYIJFBD-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=C(CN)c2cc(F)c1C1=CCCC1 spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +NPHKXSGJUFJFLK-MFKMUULPSA-N C[C@@H]1C[C@H](N)CN1c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 4.5 4.5 [] [] ['Alkaloids'] gram-positive +NPHKXSGJUFJFLK-GWCFXTLKSA-N C[C@H]1C[C@H](N)CN1c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 4.0 [] [] ['Alkaloids'] gram-negative +WOVPISFFEKBUBI-UHFFFAOYSA-N Cc1c(C2CC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +YGVCGFDQTYVKCV-NHYWBVRUSA-N C[C@H]1[C@@H](N)CCN1c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 4.5 [] [] ['Alkaloids'] gram-negative +PFFBGFDEJVZSLH-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=C(CN)c2cc(F)c1C1=CCCCC1 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +FIPGRLJPCBIPPO-BLLLJJGKSA-N Cc1c(N2C[C@@H](N)[C@H](CO)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MJCXBPHZHROKRW-UHFFFAOYSA-N CCOc1c(N2CCC(F)(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HVIHSDYXHIOZGC-UHFFFAOYSA-N NCC1(F)CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1CO spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HLWZJYMMYFQGDF-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=C(C#N)C(=O)N(C3CC3)c12 spark 6.0 6.0 gram-positive +YUFCTVSWPXCMNQ-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=C(CO)C(=O)N(C3CC3)c12 spark 6.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QHMXAAUWNUJEPN-JTDNENJMSA-N C[C@@H]1CC(CN)CN1c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +QHMXAAUWNUJEPN-UHFFFAOYSA-N CC1CC(CN)CN1c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +LLZZRGUOTBEGOV-GDBMZVCRSA-N CCOC(=O)[C@@H]1CN(C[C@H]1N)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WTWTWVYUGLYXGV-NVXWUHKLSA-N CCOC(=O)[C@@H]1CN(C[C@H]1N)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 4.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZHLLCMPHGNZNRR-UHFFFAOYSA-N Cc1c(N2CC3(C2)CCNCC3)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BTMKGXMUAMDUCD-UHFFFAOYSA-N Cc1c(N2CC3(C2)CCNC3)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BIEVRRDFEPXVKB-UHFFFAOYSA-N Cc1c(N2CCCC2)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +NRHFVQXQEVEHFS-UHFFFAOYSA-N Cc1c(N2CCCC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 5.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +QTRGMUOHPSNTHY-UHFFFAOYSA-N Cc1c(N2CCC(C)(O)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HLZNBMONQHIYSZ-UHFFFAOYSA-N CC1CN(CCN1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 4.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BQOZTPFSQKFYSC-UHFFFAOYSA-N Cc1c(N2CC3(C2)CNCCO3)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZRMWZPPMKHTVPO-UHFFFAOYSA-N Cc1c(N2CC(O)(C2)C2CC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IBRDOJPVKMFFIW-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=Cc2cc(F)c1C1=CCNCC1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UMNRYAAXZAZLJM-UHFFFAOYSA-N Cc1c(N2CCC(N)C(C)(C)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +YWKPCJKJVYQLDR-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=C(CN)c2cc(F)c1C1=CCNCC1 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SOPRCVRPGLNHNW-UHFFFAOYSA-N Cc1c(N2CCC(C)(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +WFGOQEPFNKINHK-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CN)=C(C=C)C(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HXFFLHZSYNDCNO-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2cncc(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CHVBPYPEQZZDSJ-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2cncc(C3CC3)c12 spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +JHKRMBJKTLKSLG-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C(C)(C)O spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HHJHMIRNBBHOEV-CQSZACIVSA-N Cc1c(N2CC[C@H](C2)C(C)(C)O)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PUWAAVNCPOUXIQ-CQSZACIVSA-N Cc1c(N2CC[C@H](C2)C(C)(C)O)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PREVZXFLSMVIFN-NEPJUHHUSA-N C[C@@H](N)C1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +PREVZXFLSMVIFN-RYUDHWBXSA-N C[C@H](N)C1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QCNXAVZDKBRJJI-UHFFFAOYSA-N Cc1c(N2CCC(N)(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +UJVMMDFFLSTQRB-JTQLQIEISA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CO)=C(Br)C(=O)N(C3CC3)c12 spark 5.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RTCSKNVOGHGCJZ-UHFFFAOYSA-N CC1=C(N2CCC(F)(CN)C2)C(F)=CN2C=C(C(O)=O)C(=O)C(C3CC3)=C12 spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +IQRYRIUTKVCBHK-JTQLQIEISA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CN)=C(Cl)C(=O)N(C3CC3)c12 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +ODPJSSNNWWZYDC-UHFFFAOYSA-N COc1c(N2CCC(F)(CN)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QATAMZHMCWHMPD-UHFFFAOYSA-N Cc1c(N2C=CC=C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZPPJGWPOSRRNF-NSHDSACASA-N COc1c(N2CC[C@H](N)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ZGNFIGWIBUEWSC-UHFFFAOYSA-N CNCC1(F)CCN(C1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OTGNEIVZOLBMMO-UHFFFAOYSA-N CN1C=CN=C1CNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +ZSPHAGBRLIERKX-UHFFFAOYSA-N CN1C=CN=C1CCNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LGGRKULWFPYVDX-UHFFFAOYSA-N CNCC1=Cc2cc(ccc2N1C)-c1ccc(C(=O)OC)c(F)c1 spark 4.5 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BMHIYACIIJEERW-UHFFFAOYSA-N CN1C=C(CNCC2=CC(=O)N(C3CC3)c3c(C)c(N4CCC(F)(CN)C4)c(F)cc23)C=N1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +CNOFLTCJMAYEEL-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(CNCc3ccncc3)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WUEMNRUAGYQRMR-UHFFFAOYSA-N Cc1c(N2CCC(N)(CO)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LGEAEGMBQHICBG-UHFFFAOYSA-N Cc1c(N2CCC(N)(CO)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IBQZUBCSTLMAQC-HNNXBMFYSA-N COCCNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +WGFCOQYCGJSOQM-INIZCTEOSA-N CN(C)CCNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +GPLOAWRCFIMODQ-HNNXBMFYSA-N CC(C)NCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.5 6.0 [] [] ['Alkaloids'] gram-negative +AQSDDGLDKMSTHW-HNNXBMFYSA-N CCCNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.5 4.5 [] [] ['Alkaloids'] gram-positive +CKIADMHPSHKJLD-AWEZNQCLSA-N CN(C)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UVXWBSFJEIJWFW-ZDUSSCGKSA-N CNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VDXDYIUPTGDRIX-UHFFFAOYSA-N CN(C)CCNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +VZJUQGOFRISNLM-UHFFFAOYSA-N COCCNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +VVPASFOZBYFOMQ-UHFFFAOYSA-N CC(C)NCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BCNRNEACIPPSHI-UHFFFAOYSA-N CCCNCC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +FEQKJKGABLFDFK-UHFFFAOYSA-N CCc1c(ccc2C=CC(=O)N(C3CC3)c12)N1CCC(N)C1 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GMFOSBPXSOLAQC-UHFFFAOYSA-N Cc1c(ccc2cccc(C3CC3)c12)N1CCC(CN)C1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MFCZLVJXGVYARU-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +AOMPFIPTGOCWPH-UHFFFAOYSA-N COc1c(N2CCC(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HRGVWQHLSZROSY-UHFFFAOYSA-N COc1ccc2ccc(N3CCC(CN)C3)c(C)c2c1C1CC1 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +YGLQYLKKMOFGHY-HUUCEWRRSA-N Cc1c(N2C[C@@H](N)[C@H](F)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 6.0 [] [] ['Alkaloids'] gram-negative +YGLQYLKKMOFGHY-LSDHHAIUSA-N Cc1c(N2C[C@@H](N)[C@@H](F)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 6.0 [] [] ['Alkaloids'] gram-negative +UJAURBMEEXYTBH-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c(N)c2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZERMJFRFLSXAQW-WLDKUNSKSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(CO)CC(=O)N(C3CC3)c2c1C spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GHPZDVOVMFSNAH-RFOFMGPBSA-N CCOC(=O)C1CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)[C@H](C)N)c(F)cc12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AJVOIOBJTBFSQH-LSDHHAIUSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCNC(=O)CO)=CC(=O)N(C3CC3)c2c1C spark 5.5 [] [] ['Alkaloids'] gram-negative +QMQVGYUKNYCCCP-DZGCQCFKSA-N CCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)[C@H](C)N)c(F)cc12 spark 7.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YUCPTWUEVONBTM-GFCCVEGCSA-N Cc1c(N2CC[C@@H](CO)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ITVXYNCMJKOSAN-LSDHHAIUSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCNS(C)(=O)=O)=CC(=O)N(C3CC3)c2c1C spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +NNEJHTFHIMSFMF-LSDHHAIUSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCCC3=NNC(=O)O3)=CC(=O)N(C3CC3)c2c1C spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +ONCOWTRPWXXIFA-HUUCEWRRSA-N CO[C@@H]1CN(C[C@H]1N)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +QANLIHKIEQYZOQ-UONOGXRCSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(C#N)=C(C)C(=O)N(C3CC3)c2c1C spark 7.5 5.5 gram-positive +AAVIRMLGJWHNMV-JKSUJKDBSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCCC#N)=CC(=O)N(C3CC3)c2c1C spark 7.5 5.5 gram-positive +IPVDJUIVFKTTOY-QWHCGFSZSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCC(N)=O)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JSZNAPMWZXZRTB-UHFFFAOYSA-N Cc1c(N2CCC(C2)C(N)=O)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YRUFGPFTOQVGJY-GFCCVEGCSA-N Cc1c(N2CC[C@H](CN)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C#N spark 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YVJCWEZJIGEOOR-NWDGAFQWSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(N)=CC(=O)N(C3CC3)c2c1C spark 6.5 5.5 [] [] ['Alkaloids'] gram-positive +OWDPSMJUASAHEO-NSHDSACASA-N Cc1c(N2C[C@@H](N)CC2=O)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SNWYXONQHKKETA-GXTWGEPZSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(NC(C)=O)=CC(=O)N(C3CC3)c2c1C spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +PJIJGSFMQAGNGT-DZGCQCFKSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)C#C spark 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FHOWOGZZRNGVIQ-GOEBONIOSA-N COC(=O)C#CC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)[C@H](C)N)c(F)cc12 spark 5.0 5.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +KALARSZIHJGYTN-LBPRGKRZSA-N Cc1c(N2CC[C@@H](CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HRGJQYNOJSRKHE-UHFFFAOYSA-N Cc1c(NCC(N)CCl)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +LZQBLUCKOCVVJS-NWDGAFQWSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)C(=O)NO spark 5.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GGZYYEXYCSIQGZ-NWDGAFQWSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)C1=NN=NN1 spark 4.5 4.0 ['Ergot alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LIHLXHXFWGPSDS-NWDGAFQWSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)C1=NOC(=O)N1 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SEKSBJZEMXXHSZ-JDMOEDKQSA-N CCOC(=O)\C=C\C1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)[C@H](C)N)c(F)cc12 spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NMDACQBWZDXQNV-UHFFFAOYSA-N Cc1c(NCC(C)(C)CN)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +KLKUZEJBEOGJMQ-UHFFFAOYSA-N COC(=O)C1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 4.0 6.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LMPHIRQVBCWLDW-UHFFFAOYSA-N Cc1c(NCC2CCNC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +GDLJIMCQLMJDNI-UHFFFAOYSA-N Cc1c(NC2CCNC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.5 [] [] ['Alkaloids'] gram-negative +KWUVKLLKHUVDPQ-UHFFFAOYSA-N Cc1c(NCC2CCNCC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 [] [] ['Alkaloids'] gram-negative +NMEKQZGQJZMBQE-GFCCVEGCSA-N Cc1c(N2CC[C@@H](N)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +OFMZOUUPTJYREZ-UHFFFAOYSA-N Cc1c(Nc2ccncc2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +CQNOJMPPAXLOHV-UHFFFAOYSA-N Cc1c(NCc2cccnc2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JHCDRGTYMGIOPO-UHFFFAOYSA-N Cc1c(NCc2ccncc2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DECLQXWBWVXTMV-FUHWJXTLSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)c1ccccc1 spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +WDCQSGHOQHCBSR-XJKSGUPXSA-N C[C@H](NC(C)=O)[C@@H]1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.0 6.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KMGYVWNWMJTJCQ-UHFFFAOYSA-N Cc1c(N2CC(C2)NC(=O)OC(C)(C)C)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 [] [] ['Alkaloids'] gram-negative +NUFSLADIIWIXME-UHFFFAOYSA-N Cc1c(N2CCCC(C2)NC(=O)OC(C)(C)C)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +MRXZMQSFJOJJTJ-UHFFFAOYSA-N Cc1c(N2CCC(C2)NC(=O)OC(C)(C)C)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 6.0 [] [] ['Alkaloids'] gram-negative +VSTOGYQRIZWDRA-UHFFFAOYSA-N Cc1c(N2CCOC(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WPINTMWGWJVTET-QWHCGFSZSA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C(O)=CC(=O)N(C3CC3)c2c1C spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GAOWBJRLYLUCJN-UHFFFAOYSA-N Cc1c(ccc2C(O)=CC(=O)N(C3CC3)c12)N1CCNCC1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SUJLUVPYOXNXPB-UHFFFAOYSA-N COC1=CC(=O)N(C2CC2)c2c(C)c(ccc12)N1CCNCC1 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YTMDLKNERVRKSH-UONOGXRCSA-N COC1=CC(=O)N(C2CC2)c2c(C)c(ccc12)N1CC[C@H](C1)[C@H](C)N spark 6.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FZYGVKKHJMCZPA-UHFFFAOYSA-N COC1=CC(=O)N(C2CC2)c2c(C)c(ccc12)-c1ccc(N)nc1 spark 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +JNWCJIDOQMQQGE-UHFFFAOYSA-N COC1=Cc2ccc(N3CCNCC3)c(C)c2N(C2CC2)C1=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KYDYASPLNYAWRB-UHFFFAOYSA-N COC1=Cc2ccc(N3CCC(N)C3)c(C)c2N(C2CC2)C1=O spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GFTPXRUWBMSJEP-UHFFFAOYSA-N Cc1c(ccc2C=C(O)C(=O)N(C3CC3)c12)N1CCNCC1 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LOLYKFBMBSFFGT-UHFFFAOYSA-N Cc1c(ccc2C=C(O)C(=O)N(C3CC3)c12)N1CCC(N)C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UHMJZGMWQPNQFS-QWHCGFSZSA-N COC1=Cc2cc(F)c(N3CC[C@H](C3)[C@H](C)N)c(C)c2N(C2CC2)C1=O spark 7.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LKFLFLFYKJRBPM-DZGCQCFKSA-N COC1=Cc2ccc(N3CC[C@H](C3)[C@H](C)N)c(C)c2N(C2CC2)C1=O spark 6.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QAHQRYZSZMGGDO-GXTWGEPZSA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C=C(O)C(=O)N(C3CC3)c2c1C spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NGLWEJMVPJCHGO-UHFFFAOYSA-N COC1=Cc2ccc(c(C)c2N(C2CC2)C1=O)-c1ccc(N)nc1 spark 4.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HGVAGSILZLFIOW-UHFFFAOYSA-N Cc1c(N2CCCC(N)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +NMEKQZGQJZMBQE-UHFFFAOYSA-N Cc1c(N2CCC(N)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +XUVRJXMXYKSBDR-DZGCQCFKSA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C=CC(=O)N(C3CC3)c2c1C spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MCVKYKZWKGIZQH-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=Cc2cc(F)c1-c1ccc(N)nc1 spark 6.0 6.5 [] [] ['Alkaloids'] gram-negative +XWABHVWAMHYMKU-UHFFFAOYSA-N COC(=O)C1=C(O)c2cc(F)c(F)cc2NC1=O spark 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YHKFLWGSFHTVTP-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1ccc(O)cc1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +HCSZALURVHENPD-WDEREUQCSA-N C[C@H]1COc2c(N3CC[C@H](C3)C3(N)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O spark 7.5 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FHSDYLAYJNNXGG-UHFFFAOYSA-N Cc1c(N2Cc3cccc(F)c3C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QXZOSRBMXOGNOS-JTQLQIEISA-N C[C@H]1COc2c(N3CCC(CC3)=C(Cl)CO)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZOGWVMAZIRTIGV-OUJBWJOFSA-N C[C@H]1COc2c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)c(F)c3C=C(C(O)=O)C(=O)N1c23 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +VNIRTLGLIKNNKH-FJXFWJLJSA-N C[C@H]1COc2c(N3C[C@H]4CC=C[C@@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DHLRHLKANCXZMU-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(Cl)=C(O)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +NAOMBCPNDDXTFQ-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C3=C(C(N)CC3)c2cc(F)c1-c1cc(F)c(O)c(F)c1 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +AXEBXZQNJCIIOI-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=C(CN)c2cc(F)c1-c1cc(F)c(O)c(F)c1 spark 6.5 5.5 [] [] ['Alkaloids'] gram-positive +HBIWMLGRUCBXIR-UHFFFAOYSA-N CC1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +ZXNQPXCKMLLNKC-UHFFFAOYSA-N CC1=C(C(O)=O)C(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 5.0 4.5 ['Ergot alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CQXZIBKPVDRAEC-JQWIXIFHSA-N C[C@H]1CN2C(=N1)c1cc(F)c(N3CC[C@H](N)C3)c(C)c1N(C1CC1)C2=O spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +ANQRHWWMLKCNKL-UHFFFAOYSA-N Cc1c(cnc2C(CN)=CC(=O)N(C3CC3)c12)N1CC2CC2(N)C1 spark 5.0 5.5 [] [] ['Alkaloids'] gram-negative +ZPSSZYPRJGGCIZ-JXFKEZNVSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=N[C@@H](CN3C(=O)N(C3CC3)c12)c1ccccc1 spark 4.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +BYUXNZCDPIANHC-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(CS(C)(=O)=O)=CC(=O)N(C3CC3)c12 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +SBZKXHLNXCHPOS-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(C(=O)NCC3)C(=O)N(C3CC3)c12 spark 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NVWOSHAQWKVPIM-UHFFFAOYSA-N Cc1c(N2CCC(C2)C#N)c(F)c(F)c2C(CO)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 gram-positive +IOCXOXSQYRPHTA-PQXWDWFGSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=C\C(=N/O)N(C3CC3)c12 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FDYRTEKFMKTVEN-UHFFFAOYSA-N Cc1c(N2CC3CC3(C2)NCC#N)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 5.0 gram-positive +GWMZPYFDSJCUHL-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(C3CC3)=C(O)C(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BYVLUDINHQTHGD-UHFFFAOYSA-N CCC1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VSSQDDXRXHDUOW-GUYCJALGSA-N CC(C)[C@@H]1CN2C(=N1)c1cc(F)c(N3CC[C@H](N)C3)c(C)c1N(C1CC1)C2=O spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +UDTWBXJSWSWJLZ-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CCC3=O)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +CQXZIBKPVDRAEC-PWSUYJOCSA-N C[C@@H]1CN2C(=N1)c1cc(F)c(N3CC[C@H](N)C3)c(C)c1N(C1CC1)C2=O spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +YUJLFYMWADIWLR-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=CC(=S)N(C3CC3)c12 spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +POOTZTBKRCPOCP-UHFFFAOYSA-N Cc1c(N2CCCC2)c(F)cc2C(CN)=C(O)C(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VUBIYERVFWSARX-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CC(=O)NS(C)(=O)=O)=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FNQZYKKRYKVSEE-NYAPKIOYSA-N CO\N=C/C1=CC(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UIWJFLUNCOTBNR-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(Cl)=C(O)C(=O)N(C3CC3)c12 spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UOMWTZUCIRSYKI-GXFFZTMASA-N Cc1c([C@@H]2C[C@H]2CN)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +IMDMNJRQSSTCIU-NSHDSACASA-N CN(C)C1=NC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +OUNHKERIHNQRNV-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CC(C)(C)C3=O)C(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TWZNGBAMAAIFLF-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CNC(=O)c3ccccc3O)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OBBMDXLFMXMWQZ-AWEZNQCLSA-N Cc1c(N2CC[C@H](N)C2)c(F)c(F)c2C(CN3C=CC(=O)C(=C3)C(O)=O)=CC(=O)N(C3CC3)c12 spark 4.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GWVJZKQAVLDRKG-QWHCGFSZSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(CC3=NNC(=O)O3)=CC(=O)N(C3CC3)c2c1C spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PREIJTWTXAYUFX-UHFFFAOYSA-N CC1=C(C(O)=O)C(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZWPCCMGGARWJIO-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=Cc2c(F)c(F)c1-c1cc(F)c(N)cc1F spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JOWIUSIFNFOHBO-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(Br)=C(O)C(=O)N(C3CC3)c12 spark 5.5 4.5 [] [] ['Alkaloids'] gram-positive +SKTKLCCZXMAEBY-ORBZYBPHSA-N COC(=O)[C@H]1CC2=C([C@H]1O)c1cc(F)c(N3CC[C@H](N)C3)c(C)c1N(C1CC1)C2=O spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ANHLMWVAYLYXIR-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=NCCCN3C(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VIBKFUCPEBCKCK-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(C(O)CO)=C(O)C(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQORZVVCTVIMBV-HNNXBMFYSA-N CN(C)C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](O)C3)c(F)cc12 spark 4.0 [] [] ['Alkaloids'] gram-positive +ONJBESIIMRJKNY-UHFFFAOYSA-N COC1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQXHUASLUOVXKY-UHFFFAOYSA-N CC1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZCEUBZQNXFTJFX-UHFFFAOYSA-N CCOC(=O)C1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OKTDMAOOWJTOQL-UHFFFAOYSA-N COC1=C(C(O)=O)C(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OSSJAEGLYPUVLE-UHFFFAOYSA-N COC1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JHYIGYUUNLCEJX-ZDUSSCGKSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C(CC3=NNC(=O)O3)=CC(=O)N(C3CC3)c12 spark 5.0 4.5 [] [] ['Alkaloids'] gram-positive +VNYMZWPBKWSWDU-UHFFFAOYSA-N CN1CCN(CC2=CC(=O)N(C3CC3)c3c(C)c(c(F)cc23)-c2cc(F)c(O)c(F)c2)CC1 spark 6.5 4.5 [] [] ['Alkaloids'] gram-positive +ZPSSZYPRJGGCIZ-OXJNMPFZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=N[C@H](CN3C(=O)N(C3CC3)c12)c1ccccc1 spark 5.0 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +FLNGDAQPZKZLEY-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=C(O)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CBFRFXZVZWNWAJ-JTQLQIEISA-N CNC1=NC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +SWOSJVIGXIHMNO-AWEZNQCLSA-N CN(C)S(=O)(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 4.0 [] [] ['Alkaloids'] gram-positive +UNKQBFUHNHONOE-NSHDSACASA-N CC1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +ZGSZMHBTJYKCGO-NSCUHMNNSA-N Cc1c(\C=C\CO)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NPCKQAWIEJTROH-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=C(CNCCN)c2cc(F)c1-c1cc(F)c(O)c(F)c1 spark 5.5 [] [] ['Alkaloids'] gram-positive +NCONQLQLKCFCOC-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CNCC3)C(=O)N(C3CC3)c12 spark 5.5 4.5 [] [] ['Alkaloids'] gram-positive +GFXBAEIOIRHPGO-UHFFFAOYSA-N COC12CC1(N)CN(C2)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GRPQUJZVWOESRL-UHFFFAOYSA-N NCC1(F)CCN(C1)c1c(F)cc2C(=CC(=O)N3CCOc1c23)C#N spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ARLUDNKIGBBJBG-UHFFFAOYSA-N NCC1=CC(=O)N2CCOc3c(N4CCC(F)(CN)C4)c(F)cc1c23 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IONSHTZBLOAYTI-JTQLQIEISA-N Cc1c(N2CC[C@H](N)C2)c(F)c(F)c2C(CO)=C(C#N)C(=O)N(C3CC3)c12 spark 6.0 6.0 gram-positive +LZLLPIGCIXMSRM-OVWNDWIMSA-N Cc1c(N2C[C@@H]3C[C@]3(N)C2)c(F)cc2C(CN)=C(F)C(=O)N(C3CC3)c12 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BSRNBYLXDQEZHV-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CCN)=CC(=O)N(C3CC3)c12 spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LZLLPIGCIXMSRM-GIGQVBGESA-N Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc2C(CN)=C(F)C(=O)N(C3CC3)c12 spark 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LYUPHZKZHFJMBQ-JTQLQIEISA-N NCC1=CC(=O)N(C2CC2)c2nc(N3CC[C@H](N)C3)c(F)cc12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LFYGUJAICFMFFG-WOJBJXKFSA-N Cc1c(N2C[C@@]3(C)C[C@@]3(O)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WJPXQLKANUOBJO-NHCUHLMSSA-N CC[C@]12C[C@@]1(N)CN(C2)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RSCMYZRKUZHWJJ-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)c(F)c2-c3cnccc3C(=O)N(C3CC3)c12 spark 6.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +USFDDVMWFGBFIN-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)c(F)c2C3=C(CCNC3)C(=O)N(C3CC3)c12 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +PNBFYPQQJCVVQV-CHWSQXEVSA-N Cc1c(N2C[C@@H](CN)[C@H](CC#N)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 6.5 5.0 gram-positive +YAHCVUWTWUDEKR-LBPRGKRZSA-N CC1=C(CN)c2cc(F)c(N3CC[C@H](N)C3)c(C)c2N(C2CC2)C1=O spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BKUGAFBDCOKVJW-UHFFFAOYSA-N Cc1c(N2CCC(C2)C(N)CC#N)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 6.0 5.0 gram-positive +IEQWJJKCGJNZKL-ORBZYBPHSA-N C[C@H]1[C@@H]2CN(C[C@]12N)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUQGDIRHMAMGQO-UHFFFAOYSA-N Cc1c(N2CCC(F)(CNC(=O)OC(C)(C)C)C2)c(F)cc2C=C(C#N)C(=O)N(C3CC3)c12 spark 6.0 gram-negative +OMRKVWGPBYOQRR-UHFFFAOYSA-N Cc1c(N2CC3CCCC3C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GJULNLJCGMKRLE-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C#N spark 7.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VDRIPASVEJRMRB-UHFFFAOYSA-N Cc1c(N2CCC(C2)C(N)CO)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.5 5.5 [] [] ['Alkaloids'] gram-positive +WSPNHCGMBXYZLI-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)c(F)c2C(=CC(=O)N(C3CC3)c12)C#N spark 6.0 5.0 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GNGSQCGEUDVOFL-UHFFFAOYSA-N Cc1c(N2CCCCC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +SLWYQXZNDRKRRV-MRXNPFEDSA-N Cc1c(N2C[C@@H](N)C3(CC3)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BTPQYUMUMLIWQQ-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PBUBECPBCXJEOL-QLJPJBMISA-N C[C@@H]1CN(C[C@H]1N)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.5 [] [] ['Alkaloids'] gram-positive +ZVWMRUPCODSVOD-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=C(CN)c2cc(F)c1N1CCCNCC1 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZAUCRKVVPDULIK-UHFFFAOYSA-N Cc1c(N2CCNCC2)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LCMPQYKIAIPTHT-UHFFFAOYSA-N Cc1c(N2CCC(O)CC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 5.5 [] [] ['Alkaloids'] gram-negative +JCHRKGSPCXSOPA-UHFFFAOYSA-N Cc1c(N2CCC(CCO)CC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BCQAVCWMJFEORV-UHFFFAOYSA-N Cc1c(N2CCC(CO)CC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YPSIVCTVNHHZOQ-HUUCEWRRSA-N Cc1c(N2C[C@@H](O)[C@H](O)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 5.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BFAUUKPLVMGPBI-UHFFFAOYSA-N Cc1c(N2CCC(C)(N)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +KGKXNPIICLHHOV-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=C(CN)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XARBFHXZTZWVIB-UHFFFAOYSA-N Cc1c(N2CCOCC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +JPRAFLYDVILXTK-UHFFFAOYSA-N Cc1c(N2CCC(CO)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 6.0 [] [] ['Alkaloids'] gram-negative +JRLKNCCMXFGIJC-UHFFFAOYSA-N Cc1c(OCC2CCNCC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +YPSIVCTVNHHZOQ-GJZGRUSLSA-N Cc1c(N2C[C@H](O)[C@@H](O)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 5.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KVEHJGXCBFUCMP-GASCZTMLSA-N Cc1c(N2C[C@H](CCO)[C@H](CCO)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 5.5 ['Corynanthe type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QEAHBDFPVKFHPH-UHFFFAOYSA-N Cc1c(OCC2CCNCC2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +ULDIDVMQXSIOGW-UHFFFAOYSA-N Cc1c(N2CC(N)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +PMSCTCYDKUTLHV-NSHDSACASA-N NCC1=CC(=O)N(C2CC2)c2c1cc(F)c(N1CC[C@H](N)C1)c2C#N spark 4.5 5.0 [] [] ['Alkaloids'] gram-negative +KDHDJYGFUSEZAM-LBPRGKRZSA-N Cc1c(N2CC[C@H](O)C2)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NJWWOIAQIWWTPR-QGLTVNCISA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3O)c12 spark 4.5 [] [] ['Alkaloids'] gram-negative +GWUGYGVWIPNGOC-UHFFFAOYSA-N NCc1c(N2CCC(F)(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BPEUJNOAIWKHHC-UHFFFAOYSA-N NCC1(F)CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C#N spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CSUKAQRITNGWIX-NSHDSACASA-N N[C@H]1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C#N spark 4.5 5.5 [] [] ['Alkaloids'] gram-negative +RSVVPNVEEKNBCT-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)c(F)c2C=CC(=O)N(C3CCC3)c12 spark 4.5 6.0 [] [] ['Alkaloids'] gram-negative +MQMMUDBNRLQJIK-CHWSQXEVSA-N C[C@@H](O)[C@@H]1CCN(C1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YVGKJUVZJCAVFZ-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)c(F)c2C(CN)=CC(=O)N(C3CCC3)c12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +GAETUGLPLHCGEX-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)c(F)c2C(CN)=CC(=O)N(C3CCC3)c12 spark 4.5 5.5 [] [] ['Alkaloids'] gram-negative +BKWVSLODRWJIIX-KRWDZBQOSA-N CN1CCN(CC2=CC(=O)N(C3CC3)c3c(C)c(N4CC[C@H](O)C4)c(F)c(F)c23)CC1 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +BVOFKQLUEJBQSO-UHFFFAOYSA-N Cc1c(N2CCC(CC2)=C(Cl)CN)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +XXVOAAYSCFFNGO-UHFFFAOYSA-N CC1=C(N2CCC(CN)C2)C(F)=CN2C=CC(=O)C(C3CC3)=C12 spark 6.0 4.5 [] [] ['Alkaloids'] gram-positive +ANAWZRKGYUVTJL-LBPRGKRZSA-N CC1=C(N2CC[C@H](N)C2)C(F)=CN2C=CC(=O)C(C3CC3)=C12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +LMXBZIANWQCJCE-UHFFFAOYSA-N CNCC1=Cc2cc(ccc2N1C)-c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 6.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OGHMCCUJPUUKMQ-UHFFFAOYSA-N CNCC1=Cc2cc(ccc2N1C)-c1ccc(C(=O)OC)c(c1)C#N spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PUXYQQFUSWBERZ-UHFFFAOYSA-N CNCC1=Cc2cc(ccc2N1C)-c1cc(F)c(C(=O)OC)c(F)c1 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +RUFLGCGXHLBHHS-UHFFFAOYSA-N CNCC1=Cc2cc(ccc2N1C)-c1ccc(C(=O)OC)c(O)c1 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +KQYLWEHOCINOOO-ZDUSSCGKSA-N CN[C@H]1CCN(C1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SZFLVMKMMRNMHO-INIZCTEOSA-N Cc1c(ccc2ccc(C#N)c(C3CC3)c12)N1CC[C@H](N)C1 spark 5.0 5.0 gram-positive +ULYIRVYUKNPZNK-UHFFFAOYSA-N Cc1c(ccc2ccc(C#N)c(C3CC3)c12)N1CCNCC1 spark 4.5 5.0 gram-negative +ZQUIBAYRVRWICS-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 7.5 6.5 [] [] ['Alkaloids'] gram-positive +JQPCDOKAKOPSKB-SFHVURJKSA-N CN1CCN(CC2=CC(=O)N(C3CC3)c3c(C)c(N4CC[C@H](O)C4)c(F)cc23)CC1 spark 6.0 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +DTWSXEXDLZAJID-UONOGXRCSA-N COCC1=CC(=O)N(C2CC2)c2c(C)c(N3CC[C@H](C3)[C@H](C)N)c(F)cc12 spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +LLPWUAYERAPWNG-QWHCGFSZSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(NS(C)(=O)=O)=CC(=O)N(C3CC3)c2c1C spark 5.5 4.5 [] [] ['Alkaloids'] gram-positive +VWGFNLATOVBCCX-DZGCQCFKSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(CNC(C)=O)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SQQBVCABWLUKRV-UONOGXRCSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(=CC(=O)N(C3CC3)c2c1C)c1cc(F)c(O)c(F)c1 spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +MPCIXZKCLLBHRZ-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +KBYYZPAOLPNYDR-UONOGXRCSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCNC(N)=N)=CC(=O)N(C3CC3)c2c1C spark 7.0 5.5 [] [] ['Alkaloids'] gram-positive +YCGUTVKSJVNPKM-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C#N spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KALARSZIHJGYTN-GFCCVEGCSA-N Cc1c(N2CC[C@H](CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CGCCTTAZFMCTJX-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C(O)=Cc2cc(F)c1-c1ccc(N)nc1 spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +VCPDIBWSQHBJSR-LSDHHAIUSA-N C[C@H](N)[C@@H]1CCN(C1)c1ccc2C(C)=CC(=O)N(C3CC3)c2c1C spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OBIHLCZTXKKIMX-UHFFFAOYSA-N Cc1c(ccc2C=CC(=O)N(C3CC3)c12)N1CCNCC1 spark 4.5 [] [] ['Alkaloids'] gram-negative +HIYPYRIGUPZRBE-GXTWGEPZSA-N C[C@H](N)[C@@H]1CCN(C1)C1=C(C)C2=C(C=C(C(O)=O)C(=O)N2C=C1)C1CC1 spark 7.0 7.0 [] [] ['Alkaloids'] gram-positive +QFHFRAADLPRNSK-UHFFFAOYSA-N COc1cc(ccc1O)C1Nc2ccc(cc2N2C=C3C(N(C)C(=O)N(C)C3=O)=C12)C(O)=O spark 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SJQBYRYOZBDCFE-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1cccc(O)c1O spark 4.0 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +MTPXLSCABHHXEP-UHFFFAOYSA-N COc1cc(ccc1O)C1Nc2cncnc2N2C=C3C(N(C)C(=O)N(C)C3=O)=C12 spark 5.0 6.5 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-negative +AKPUZZYLZGXOMS-INIZCTEOSA-N CN1C2=C3[C@@H](Nc4ccc(cc4N3C=C2C(=O)N(C)C1=O)C(O)=O)c1cccc(F)c1O spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YJPSHNYNGKVSHM-UHFFFAOYSA-N CN1C2=C3C(Nc4cnccc4N3C=C2C(=O)N(C)C1=O)c1ccc(O)cc1O spark 5.5 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SXTUKXPIMZBQCH-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1cc(O)ccc1O spark 4.0 4.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +NGZPAYWNOCRWGC-UHFFFAOYSA-N COc1cc(C2Nc3ccccc3N3C=C4C(N(C)C(=O)N(C)C4=O)=C23)c(O)cc1O spark 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XIYQQDHRAZRWEZ-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1ccc(F)cc1O spark 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +XKULSMOKEUNTDI-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1c(O)cccc1O spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KYJHPCQMESCTDR-UHFFFAOYSA-N COc1cccc(O)c1C1Nc2ccccc2N2C=C3C(N(C)C(=O)N(C)C3=O)=C12 spark 6.5 7.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LJRJYSJPJNHLRU-IBGZPJMESA-N COC(=O)c1ccc2N[C@H](C3=C4N(C)C(=O)N(C)C(=O)C4=CN3c2c1)c1ccc(O)c(OC)c1 spark 7.0 7.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PBTCYEILYGKMJF-UHFFFAOYSA-N COc1ccc(O)c(C2Nc3ccccc3N3C=C4C(N(C)C(=O)N(C)C4=O)=C23)c1F spark 4.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YIKMDJQLUPSAKY-UHFFFAOYSA-N COc1cc(ccc1O)C1Nc2ccccc2N2C=C3C(N(C)C(=O)N(CC(O)=O)C3=O)=C12 spark 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SZEPMWNCNBFDRY-UHFFFAOYSA-N CNS(=O)(=O)c1ccc2N3C=C4C(N(C)C(=O)N(C)C4=O)=C3C(Nc2c1)c1ccc(O)c(OC)c1 spark 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +AHEXAGNQEMMQMK-OAHLLOKOSA-N CN1C2=C3[C@H](Nc4ccccc4N3C=C2C(=O)N(N)C1=O)c1cccc(F)c1O spark 4.0 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IFQLEBUCGLSDFF-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1ccc(O)c(c1)C(O)=O spark 4.0 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DWHOHJMXEUTBES-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1cc(C)ccc1O spark 6.0 5.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +SLMBHUOXVSGPDV-UHFFFAOYSA-N COc1cc(ccc1O)C1Nc2cc(CN3CCOCC3)ccc2N2C=C3C(N(C)C(=O)N(C)C3=O)=C12 spark 4.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NIQHQIKWROKOGZ-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1c(O)cccc1F spark 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +NGBWYFNWUVPGRO-UHFFFAOYSA-N CN1C2=C3C(Nc4cnccc4N3C=C2C(=O)N(C)C1=O)c1c(O)cccc1F spark 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IWOSECMFHOORAD-UHFFFAOYSA-N COc1cc2NC(C3=C4N(C)C(=O)N(C)C(=O)C4=CN3c2cn1)c1cccc(F)c1O spark 6.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AKPUZZYLZGXOMS-MRXNPFEDSA-N CN1C2=C3[C@H](Nc4ccc(cc4N3C=C2C(=O)N(C)C1=O)C(O)=O)c1cccc(F)c1O spark 4.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SATNTYYNLWHHAB-UHFFFAOYSA-N CN1C2=C3C(Nc4cnccc4N3C=C2C(=O)N(C)C1=O)c1cc(F)ccc1O spark 6.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +PFPRXTQSDYAZAY-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1ccc(O)cc1F spark 3.5 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +CSORCJMNVAHAHV-UHFFFAOYSA-N CN1C2=C3C(Nc4cnccc4N3C=C2C(=O)N(C)C1=O)c1ccc(O)c(F)c1 spark 5.5 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +ZONCSWFCTPWTOC-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1ccc(O)c(O)c1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OAXOPMKAWFHQDF-JTQLQIEISA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(C(=O)NC3)C(=O)N(C3CC3)c12 spark 5.0 4.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HFMQVFFGFNNGMR-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=NCCN3C(=O)N(C3CC3)c12 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +JMANYMOXORZHQI-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=Cc2c(F)c(F)c1-c1cc(F)c(O)c(F)c1 spark 5.5 4.5 [] [] ['Alkaloids'] gram-positive +AENZFCVRAYIAPB-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C#CCN spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JCZUAGSLLBPDLY-UHFFFAOYSA-N Cc1c(N2CCC(C2)C2(N)CC2)c(F)cc2C=C(O)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MSXPOADNKUCBPE-LBPRGKRZSA-N Cc1c(N2CC[C@H](O)C2)c(F)c(F)c2C(=CC(=O)N(C3CC3)c12)C#N spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JFMONTJUHOGFNH-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CC3=NNC(=O)O3)=CC(=O)N(C3CC3)c12 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SGQGLOYZRMZXNI-WCQYABFASA-N Cc1c([C@@H]2C[C@H]2CO)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HSRSNSQLZZXEHW-UHFFFAOYSA-N CN(C)C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.5 4.0 [] [] ['Alkaloids'] gram-positive +MMPDIWDVTNVJQB-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C1=NNN=C1 spark 5.0 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VAQVDQOEQFAJDA-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(CC3=NNC(=O)O3)=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VSSQDDXRXHDUOW-SUMWQHHRSA-N CC(C)[C@H]1CN2C(=N1)c1cc(F)c(N3CC[C@H](N)C3)c(C)c1N(C1CC1)C2=O spark 4.0 4.5 [] [] ['Alkaloids'] gram-negative +XMIMZQGKOWMMSC-UHFFFAOYSA-N CN(C)C(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 5.0 [] [] ['Alkaloids'] gram-positive +GIQOADUGZVFJLJ-LBPRGKRZSA-N CC1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CC[C@H](O)C3)c(F)cc12 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +GGUZKAWBTKVGNU-UHFFFAOYSA-N COC(=O)c1cc(ccc1O)-c1c(C)c2N(C3CC3)C(=O)C=C(CN)c2cc1F spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +XFLUXAIPXYHZFO-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C3=C(OC=C3)C(=O)N(C3CC3)c12 spark 6.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SJPBZJJOUDOSPS-UHFFFAOYSA-N CCOC(=O)C1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VATNCXHNYIUFLA-VIFPVBQESA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(C(=O)NC3=O)C(=O)N(C3CC3)c12 spark 4.5 4.0 [] [] ['Alkaloids'] gram-positive +SKTKLCCZXMAEBY-BGFJZZDESA-N COC(=O)[C@@H]1CC2=C([C@@H]1O)c1cc(F)c(N3CC[C@H](N)C3)c(C)c1N(C1CC1)C2=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VCVLTXZPQVURFZ-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(CNC(N)=O)=CC(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FXYTUSUAXQOLGU-FGWRTNKGSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CC\C3=N/O)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +SMLNHNIYPFBABC-JTQLQIEISA-N Cc1c2N(C3CC3)C(=O)C(=O)c2ccc1N1CC[C@H](N)C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KMUHGBVLHRNVHK-CBIOAZOESA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C(\C=C3/SC(=O)NC3=O)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +LZNRXYIEQBBBLB-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CNC3)C(=O)N(C3CC3)c12 spark 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LFNKPXODBAVTNM-LSDHHAIUSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(CC(=O)N(C)C)=CC(=O)N(C3CC3)c2c1C spark 5.5 [] [] ['Alkaloids'] gram-positive +BNQQLGQRRTVSJG-UHFFFAOYSA-N Cc1c2N(C3CC3)C(=O)C=C(CCN)c2cc(F)c1-c1cc(F)c(O)c(F)c1 spark 6.0 [] [] ['Alkaloids'] gram-positive +CXBUVLIGUWSGDY-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C3=C(CCC3N)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +AVRNQSKEIOKHHU-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C3=NCCN3C(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +MNCVCUYFDVVROI-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(SCc3ccccc3)=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-positive +BEEMGDMBYNLLCS-UHFFFAOYSA-N COC(=O)C1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CC4CC4(N)C3)c(F)cc12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VZFHQAYVYBZTBY-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C(Cl)=C(O)C(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IHMZZXRDYNWDIX-UHFFFAOYSA-N CN(C)S(=O)(=O)CC1=CC(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 5.0 [] [] ['Alkaloids'] gram-positive +JCGJVGMPIYNWIN-ZBEGNZNMSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C3=C(CC[C@@H]3N)C(=O)N(C3CC3)c12 spark 5.5 6.0 [] [] ['Alkaloids'] gram-negative +AGUPSDNKZDBIHC-WDEREUQCSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(Cl)=C(O)C(=O)N(C3CC3)c2c1C spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +HFFWUSHMIJGNMP-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CYMQTRHGHBUDGX-UHFFFAOYSA-N COC(=O)C1=C(O)C(=O)N(C2CC2)c2c(C)c(N3CCC(F)(CN)C3)c(F)cc12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YESWCUVIEQEPNF-QWHCGFSZSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(C)=C(O)C(=O)N(C3CC3)c2c1C spark 6.5 5.0 [] [] ['Alkaloids'] gram-positive +HKSNOQPAHJHKIV-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1cc(Cl)ccc1O spark 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MWKYTXFGJLBQBV-UHFFFAOYSA-N Cc1c(N2CC3CC3(N)C2)c(F)cc2C=C(C(O)=O)C(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VCZXPEHZBIKISC-UHFFFAOYSA-N Cc1c(N2CC3(C)CC3(N)C2)c(F)cc2C(CN)=C(F)C(=O)N(C3CC3)c12 spark 6.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FPGRIHQHXWXTIS-UHFFFAOYSA-N Cc1c(N2CC3(C)CC3(N)C2)c(F)cc2C(CN)=C(Cl)C(=O)N(C3CC3)c12 spark 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +TWDUUNVXVYOUTP-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=C(CN)C(=O)N(C3CC3)c12 spark 5.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OZUPHYAIJMHZAC-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C=C(C#N)C(=O)N(C3CC3)c12 spark 6.5 6.0 gram-positive +MQMMUDBNRLQJIK-QWHCGFSZSA-N C[C@H](O)[C@@H]1CCN(C1)c1c(F)cc2C(CN)=CC(=O)N(C3CC3)c2c1C spark 5.5 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +HCXUAURHUKBZOG-UHFFFAOYSA-N CC(O)C1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ASALHJLFZWBFKL-NSHDSACASA-N Cc1c(N2CC[C@H](N)C2)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 6.5 6.0 [] [] ['Alkaloids'] gram-positive +QRNAOGXMDXZSSZ-UHFFFAOYSA-N CC1=C(N2CCC(F)(CN)C2)C(F)=CN2C=CC(=O)C(C3CC3)=C12 spark 5.5 5.5 [] [] ['Alkaloids'] gram-positive +RFUWJSXWQYYXDG-NSHDSACASA-N Cc1c(N2CC[C@H](O)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PYDJLLCZJMSXKH-JTQLQIEISA-N Cc1c(N2CC[C@H](N)C2)c(F)c(F)c2C=CC(=O)N(C3CC3)c12 spark 6.0 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZINNNRLMDYENAR-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)cc2C(CN)=CC(=O)N(C3CC3)c12 spark 6.0 6.0 [] [] ['Alkaloids'] gram-positive +KALARSZIHJGYTN-UHFFFAOYSA-N Cc1c(N2CCC(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.5 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UNJZCZZZNLXGGG-COQAPAFSSA-N NC(=O)C[C@H](CCCNC(N)=N)NC(=O)C[C@H](CCCNC(N)=N)NC(=O)C[C@H](CCCNC(N)=N)NC(=O)C[C@H](CCCNC(N)=N)NC(=O)C[C@H](CCCNC(N)=N)NC(=O)C[C@H](CCCNC(N)=N)NC(=O)C[C@H](CCCNC(N)=N)NC(=O)C[C@H](CCCNC(N)=N)NCC(=O)N1CCN(CC1)c1cc2N(C=C(C(O)=O)C(=O)c2cc1F)C1CC1 spark 5.5 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +XPUYJODETWZGSN-HTSIWFDASA-N CCN1CCN(CC1)c1cc2N(C=C(C(=O)N[C@@H](CCCNC(N)=N)CC(=O)N[C@@H](CCCNC(N)=N)CC(=O)N[C@@H](CCCNC(N)=N)CC(=O)N[C@@H](CCCNC(N)=N)CC(=O)N[C@@H](CCCNC(N)=N)CC(=O)N[C@@H](CCCNC(N)=N)CC(=O)N[C@@H](CCCNC(N)=N)CC(=O)N[C@@H](CCCNC(N)=N)CC(N)=O)C(=O)c2cc1F)C1CC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JVMIOILUWPXMHS-IBGZPJMESA-N CCN1CCN(CC1)c1cc2N(C=C(C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(=O)c2cc1F)C1CC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +BTNUONDHLDLPLW-UHFFFAOYSA-N CCN1CCN(CC1)c1cc2N(C=C(C(=O)NC(C)C)C(=O)c2cc1F)C1CC1 spark 4.0 ['Yohimbine-like alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ONIGHFNOUKWSOA-NWDGAFQWSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(C)c2N(C3CC3)C(=O)C=C(CN)c2c(F)c1F spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +MMQGZNKTHNEGIZ-UHFFFAOYSA-N Cc1c(N2CCC(F)(CN)C2)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ULOHURNUUJBYSB-ZDUSSCGKSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C(=CC(=O)N(C3CC3)c12)C#N spark 5.5 5.0 [] [] ['Alkaloids'] gram-positive +HPBNHCUAUIVXEC-ZDUSSCGKSA-N Cc1c(N2CC[C@H](O)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 6.5 [] [] ['Alkaloids'] gram-negative +FCFXHBTZQJHENA-AWEZNQCLSA-N CN1C2=C3[C@@H](Nc4cnccc4N3C=C2C(=O)N(N)C1=O)c1cccc(F)c1O spark 7.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +YPGBTNSMZUOWEL-UHFFFAOYSA-N CC1=C(C=CN2C(=O)C(=CC(C3CC3)=C12)C(O)=O)c1ccc(O)cc1 spark 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YFFNSFCALZLNND-UHFFFAOYSA-N CC1=C(C=CN2C(=O)C(=CC(C3CC3)=C12)C(O)=O)c1ccc(N)nc1 spark 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NMEKQZGQJZMBQE-LBPRGKRZSA-N Cc1c(N2CC[C@H](N)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +PEKLMZFXPIMKNT-UHFFFAOYSA-N CNC1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.0 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZCABZFDGECTJEQ-UHFFFAOYSA-N Cc1c(ccc2C=C(O)C(=O)N(C3CC3)c12)-c1ccc(N)nc1 spark 5.0 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +DJUDCPSVBBUNDU-UHFFFAOYSA-N CC1=NN=C(O1)C1CN(CCO1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 4.5 [] [] ['Alkaloids'] gram-positive +WTJLDUOEASRCCJ-UHFFFAOYSA-N Cc1c(N2CCN3C=NC=C3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NONZYCRVXOGCTM-UHFFFAOYSA-N Cc1c(N2CCCC(CCN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.5 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +SRSQYOILCONEPC-IAGOWNOFSA-N Cc1c(N2CC[C@H]3OCCN[C@@H]3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +URNQHVZVZGESCP-UHFFFAOYSA-N Cc1c(N2CCNC(C2)c2cccnc2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +KSWLIHFOOCLZRQ-UHFFFAOYSA-N Cc1c(N2CCN3C(CCC3=O)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +YTBILDMZOLNTCH-UHFFFAOYSA-N Cc1c(N2CCNC(CO)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +WXTMFSPAWLMZLO-UHFFFAOYSA-N CC(N)C1CCN(CC1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +LRWJHISWVHGASF-UHFFFAOYSA-N Cc1c(N2CC(CN)C3(CCC3)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 7.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QUMMIMJIJWKICS-UHFFFAOYSA-N Cc1c(N2CCC(CCN)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ORVMTAFFZCEDLD-UHFFFAOYSA-N Cc1c(N2CC3CCC2CN3)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-positive +UHTCHUHCXDLQSY-UHFFFAOYSA-N Cc1c(N2CCC3(CNC(=O)C3)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-positive +NUSRUMQWFMRNMV-UHFFFAOYSA-N Cc1c(N2CCN3N=CN=C3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 4.0 [] [] ['Alkaloids'] gram-positive +QFXHNIBCPYXCOL-UHFFFAOYSA-N Cc1c(N2CCN3C=CN=C3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +UMDRGDOQQYFNGD-UHFFFAOYSA-N Cc1c(N2CCC3(CCCC3N)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JDRUSPOTVCIDLD-UHFFFAOYSA-N Cc1c(N2Cc3cccnc3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZVWCNBDZWVZGJR-UHFFFAOYSA-N Cc1c(N2CCC3(CNC(=O)C3)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IOWKYMKBFHJLRR-UHFFFAOYSA-N Cc1c(N2CCC3CNC3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +PFJDENMWQQOOPM-UHFFFAOYSA-N Cc1c(N2CCC3(CNC3)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +OYLOGTJFJXKWSZ-UHFFFAOYSA-N NC1CCN(C1)c1ccc2ccnc(C3CC3)c2c1 spark 3.5 [] [] ['Alkaloids'] gram-negative +CKZDVFHTDBYOAL-UHFFFAOYSA-N NCC1CCN(C1)c1ccc2ccnc(C3CC3)c2c1 spark 3.5 [] [] ['Alkaloids'] gram-negative +YLBKFCDVUPXHFC-GOEBONIOSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCNC(C)=O)=CC(=O)N(C3CC3)c2c1C spark 6.0 5.0 [] [] ['Alkaloids'] gram-positive +JVMNKZDBHLKENI-ZDUSSCGKSA-N Cc1c(N2CC[C@H](N)C2=O)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +IDNRQSOVCMEXNL-AZUAARDMSA-N Cc1c(N2C[C@@H](N)[C@@H](C2)c2ccccc2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.5 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YFCJDFAPUHRRME-UHFFFAOYSA-N CN(C)C1CCN(C1)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BDZHKONZHRZVJA-PZJWPPBQSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2C(OCCNC(=O)OCc3ccccc3)=CC(=O)N(C3CC3)c2c1C spark 7.0 5.5 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZWAGWLHRDHOEAQ-UHFFFAOYSA-N Cc1c(NCC2CNC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ORJRVDHGKHRYHW-UHFFFAOYSA-N Cc1c(NC2CCNCC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +JIRKAHGZTLAKTI-UHFFFAOYSA-N Cc1c(Nc2cccnc2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VDXDSHQKRRRKFR-UHFFFAOYSA-N Cc1c(N2CC(CNC(=O)OC(C)(C)C)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KDBBHZDNYISFDF-LSDHHAIUSA-N C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCN(C1)c1c(F)cc2C(O)=CC(=O)N(C3CC3)c2c1C spark 4.0 4.0 [] [] ['Alkaloids'] gram-positive +DEOITZMUMPVHDB-UHFFFAOYSA-N Cc1c(ccc2C(O)=CC(=O)N(C3CC3)c12)-c1ccc(N)nc1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +CCJVNWSKLULYGS-UHFFFAOYSA-N Cc1c(ccc2C=CC(=O)N(C3CC3)c12)-c1ccc(N)nc1 spark 4.5 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GOYGOMXAWJDMDP-UHFFFAOYSA-N Cc1c(N2CCC3(CCNC3)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +VOKZQRSQMLTOHF-UHFFFAOYSA-N CC1=CC(=O)N(C2CC2)c2c(C)c(ccc12)N1CCNCC1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YQARGEVTFGNCMZ-UHFFFAOYSA-N CC1=C(C=CN2C(=O)C(=CC(C3CC3)=C12)C(O)=O)c1ccc2NN=Cc2c1 spark 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RQTWFNRYACCIME-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1ccc(O)c(Cl)c1 spark 6.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AHEXAGNQEMMQMK-HNNXBMFYSA-N CN1C2=C3[C@@H](Nc4ccccc4N3C=C2C(=O)N(N)C1=O)c1cccc(F)c1O spark 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RKUBTKCNLMKCQZ-UHFFFAOYSA-N CC(C)(C)OC(=O)NC1CCN(C1)c1c(F)cc2C(=O)C(=CN(C3CC3)c2c1Cl)C(O)=O spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +LBGUFGDHBBMJMN-UHFFFAOYSA-N Cc1c(N2CCNC(C2)c2ccncc2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 4.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +IEULAKQJOVHPOQ-BTYIYWSLSA-N Cc1c(N2C[C@@H]3CCC[C@]3(CN)C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QREXHPJVPOEQPJ-UHFFFAOYSA-N Cc1c(N2CCC(CC2)C(O)C(F)(F)F)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 [] [] ['Alkaloids'] gram-positive +UKVGKTQURIZESC-CVEARBPZSA-N CN1[C@H]2CCN(C[C@H]2NC1=O)c1c(F)cc2C=CC(=O)N(C3CC3)c2c1C spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CZCSTDXNQLRGRP-UHFFFAOYSA-N Cc1c(N2CC(CN)C3(C2)CCOCC3)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 4.0 [] [] ['Alkaloids'] gram-positive +YCCAMLNMFQZVQI-UHFFFAOYSA-N Cc1c(N2CCS(=O)(=O)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FPCMOTDTBSNOKS-UHFFFAOYSA-N Cc1c(N2CCN(CC2)C2(CNC2)C#N)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 5.0 gram-negative +QBELKHFHGLRTGL-UHFFFAOYSA-N Cc1c(N2Cc3ccncc3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 6.0 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +UXEFMUGKPAQXEW-UHFFFAOYSA-N Cc1c(N2CC3CCCC(N)C3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 7.0 5.0 [] [] ['Alkaloids'] gram-positive +UVXRUYNLTJMQOS-UHFFFAOYSA-N Cc1c(N2CCC3NCCC3C2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 5.0 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LVPVHKVGWNBIJK-UHFFFAOYSA-N Cc1c(N2CCN(CCO)CC2)c(F)cc2C=CC(=O)N(C3CC3)c12 spark 4.0 4.5 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +WYJNHGDDKUMOQO-UHFFFAOYSA-N Cc1c(Br)c(F)c(F)c2C(CN)=CC(=O)N(C3CC3)c12 spark 4.0 5.0 [] [] ['Alkaloids'] gram-negative +MZMFLLSKNZLMHJ-UHFFFAOYSA-N CCC1=C(NC(=O)C(C(O)=O)=C1O)c1ccc2N(C)C(CNC3(C)CC3)=Cc2c1 spark 6.5 ['Carbazole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DTVAKENDWITVNL-UHFFFAOYSA-N CC1=C(C=CN2C(=O)C(=CC(C3CC3)=C12)C(O)=O)c1cc(F)c(N)cc1F spark 3.5 7.0 [] [] ['Alkaloids'] gram-negative +MPHANPZGCUVIFQ-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1cc(F)ccc1O spark 6.0 6.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-positive +BIJWMQRUHXDKPF-UHFFFAOYSA-N COc1ccc(O)c(c1)C1Nc2ccccc2N2C=C3C(N(C)C(=O)N(C)C3=O)=C12 spark 6.0 6.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +CGRPPBQWCAXCGT-UHFFFAOYSA-N CN1C2=C3C(Nc4ccccc4N3C=C2C(=O)N(C)C1=O)c1cccc(F)c1O spark 6.0 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +RFLQMKKOQYIUJF-UHFFFAOYSA-N COC(=O)c1ccc(O)c(c1)C1Nc2ccccc2N2C=C3C(N(C)C(=O)N(C)C3=O)=C12 spark 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LAESGJJQXXPMEE-DMPGVRBJSA-N C[C@@H]1COc2c(N3CCC(F)(CN)C3)c(F)cc3C(CN)=CC(=O)N1c23 spark 4.0 [] [] ['Alkaloids'] gram-negative +BIWKSYQZGRJGRK-UHFFFAOYSA-N CC(C)N1C(=O)C=C(CN)c2cc(F)c(N3CCC(F)(CN)C3)c(C)c12 spark 4.0 [] [] ['Alkaloids'] gram-negative +VETHKEGHYSBQOH-UHFFFAOYSA-N CN1C2=C3C(Nc4cc(O)ccc4N3C=C2C(=O)N(C)C1=O)c1cccc(F)c1O spark 5.0 6.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +YTQUVQBAXLTCMS-UHFFFAOYSA-N COc1cc(ccc1O)C1Nc2ccccc2N2C=C3C(N(C)C(=O)N(CCN(C)C)C3=O)=C12 spark 5.0 4.5 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +LJRJYSJPJNHLRU-LJQANCHMSA-N COC(=O)c1ccc2N[C@@H](C3=C4N(C)C(=O)N(C)C(=O)C4=CN3c2c1)c1ccc(O)c(OC)c1 spark 4.0 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VUTHIQKYJKBLJZ-HNNXBMFYSA-N CN1C2=C3[C@@H](Nc4cnccc4N3C=C2C(=O)N(C)C1=O)c1cccc(F)c1O spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XCAARFKWLXTXBG-KRWDZBQOSA-N COc1cc(ccc1O)[C@@H]1Nc2cnccc2N2C=C3C(N(C)C(=O)N(C)C3=O)=C12 spark 6.0 7.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OTXSXTSIRPALBT-NWDGAFQWSA-N C[C@H](N)[C@@H]1CCN(C1)c1c(C)c2N(C3CC3)C(=O)C=Cc2c(F)c1F spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +ZVKOUZAAHADXAB-FJXFWJLJSA-N C[C@H]1COc2c(N3C[C@H]4C=CC[C@@H](N)[C@H]4C3)c(F)cc3C=C(C(O)=O)C(=O)N1c23 spark 7.0 4.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +NKJTXEMSQXRCGX-UHFFFAOYSA-N COc1cc(ccc1O)C1Nc2ccccc2N2C=C3C(N(C)C(=O)N(C)C3=O)=C12 spark 6.0 6.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +OGENSRCDGKCTSU-CJAUYULYSA-N CCC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)N[C@@H]([C@@H](C)NCC(=O)NCC1=CN=CC=C1)C(=O)NO spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RVPLGBUQCDZREP-UHFFFAOYSA-N CC(CC1CC(=NO1)c1ccc(cc1)C#CC1CC1)(C(=O)NO)S(C)(=O)=O spark 7.0 gram-negative +BWZIXURSISHNIJ-RHSMWYFYSA-N CC=Cc1ccc(cc1)C1=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C1 spark 6.0 [] [] [] gram-negative +WNFNXHZRQVQPET-YNODCEANSA-N CC(C[C@H]1CC(=NO1)c1ccc(Br)cc1)(C(=O)NO)S(C)(=O)=O spark 4.5 [] [] [] gram-negative +FXDFAFGZKQHXBQ-DIMJTDRSSA-N CC(C[C@H]1CN(C(=O)O1)c1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O spark 6.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GYNKABFXKFEOSM-MBIQTGHCSA-N CC#Cc1ccc(cc1)N1C[C@H](CC(C)(C(=O)NO)S(C)(=O)=O)OC1=O spark 6.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZZXOOBXYXWZTDX-WMLDXEAASA-N CC=Cc1ccc(cc1)N1C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC1=O spark 5.0 [] [] [] gram-negative +FWVQOSCCQXOVGR-ZSOXZCCMSA-N CC(C[C@H]1CN(C(=O)O1)c1ccc(Br)cc1)(C(=O)NO)S(C)(=O)=O spark 6.0 [] [] [] gram-negative +JRTCXCIMCOKGMN-UHFFFAOYSA-N CC(=O)N1CCc2cc(ccc12)S(=O)(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F spark 6.5 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CCKPZRCSZIJKAY-OAHLLOKOSA-N Cc1cc(ncc1N)C1=CC(=NN1)C(=O)N1CCOC[C@H]1Cc1ccccc1F spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NTVPBCKGBMLXGK-OAHLLOKOSA-N COc1cccc(Cl)c1C[C@@H]1COCCN1C(=O)C1=CC(=NN1)c1cc(C)ccn1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZAPLCZOOCDRDCZ-CQSZACIVSA-N COc1cccc(Cl)c1C[C@@H]1COCCN1C(=O)C1=CC(=NN1)c1cc(C)c(N)cn1 spark 5.0 [] [] ['Alkaloids'] gram-negative +HJOFIGBBWZXGKM-OAHLLOKOSA-N COc1cccc(F)c1C[C@@H]1COCCN1C(=O)C1=CC(=NN1)c1cc(C)ccn1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OYOJPXASOSGLQC-UHFFFAOYSA-N Cc1ccc(NC(=O)C(NC(=O)c2ccccc2)=Cc2ccc3OCOc3c2)c(Cl)c1 spark 5.5 [] [] [] gram-negative +VTDOZKHFHUWHTO-UHFFFAOYSA-N CN1C=C(C(O)=O)C(=O)c2cccc(C3CCCCC3)c12 spark 4.5 ['Acridone alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KDQSDJFZLLRCMX-UHFFFAOYSA-N Nc1cccc(\N=C2\NC(=CS2)c2ccc(cc2)[N+]([O-])=O)n1 spark 4.5 gram-negative +MNTUDPPHJVLSDE-UHFFFAOYSA-N Fc1ccc(NC(=O)CN2C(=O)COc3ccc(cc23)C(=O)N2CCCC2)cc1 spark 3.5 [] [] ['Alkaloids'] gram-negative +XLLIBYIDZCWHTP-UHFFFAOYSA-N Oc1ccc2Oc3c(cc(Cl)cc3Cl)-c2c1 spark 5.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-negative +FTBXWZMCYGGBTG-QGZVFWFLSA-N COc1ccccc1C[C@@H]1COCCN1C(=O)C1=CC(=NN1)c1cc(C)ccn1 spark 5.0 [] [] ['Alkaloids'] gram-negative +GIGPNWNDFAGHSA-MRXNPFEDSA-N Cc1ccnc(c1)C1=NNC(=C1)C(=O)N1CCOC[C@H]1Cc1ccccc1F spark 5.0 [] [] ['Alkaloids'] gram-negative +MSIKFOALDFEUEK-INIZCTEOSA-N CC(C)[C@@H]1COCCN1C(=O)C1=CC(=NN1)c1cc(C)ccn1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YCIZMEGSCISDSF-IERDGZPVSA-N C[C@@H]([C@@H]1COCCN1C(=O)C1=CC(=NN1)c1cc(C)ccn1)c1ccccc1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ONSUSEBTZBVGLC-IFMALSPDSA-N CC(C)CNc1ccnc(n1)N1C[C@@H](C[C@@H]1C(=O)NCc1ccccc1)NC(=O)NC1=Nc2ccccc2S1 spark 5.5 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +BZIXIEVSXWQXTK-UHFFFAOYSA-N COc1ccc(cc1)C(=O)CN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1 spark 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MZWBXVWTKIKBTJ-QGZVFWFLSA-N Cc1ccnc(c1)C1=CC(=NN1)C(=O)N1CCOC[C@H]1Cc1ccccc1 spark 5.0 [] [] ['Alkaloids'] gram-negative +POYKTANVTHQRFM-QFIPXVFZSA-N OC[C@H](OCc1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO spark 5.5 gram-negative +POYKTANVTHQRFM-JOCHJYFZSA-N OC[C@@H](OCc1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO spark 4.5 gram-negative +QCLCDFIDVGJXRB-KRWDZBQOSA-N OC[C@H](OCc1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 4.5 gram-negative +QCLCDFIDVGJXRB-QGZVFWFLSA-N OC[C@@H](OCc1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 4.5 gram-negative +YTSJDLICZDAJGP-UHFFFAOYSA-N COC1CCC(COc2ccc(cc2)C#Cc2ccc(CN3CCOCC3)cc2)(CC1)C(=O)NO spark 6.0 gram-negative +VTBIHJZAQLMWMR-UHFFFAOYSA-N ONC(=O)C1(COc2ccc(cc2)C#Cc2ccc(CN3CCOCC3)cc2)CCC(O)CC1 spark 5.0 gram-negative +NUBIFODTFFUFEI-UHFFFAOYSA-N ONC(=O)C1(C[S+]([O-])c2ccc(cc2)C#Cc2ccc(CN3CCOCC3)cc2)CCOCC1 spark 5.5 gram-negative +SZNVEWIDSITSHN-UHFFFAOYSA-N ONC(=O)C1(CSc2ccc(cc2)C#Cc2ccc(CN3CCOCC3)cc2)CCOCC1 spark 6.0 gram-negative +WZUPLPUHNYXGNL-UHFFFAOYSA-N ONC(=O)C1(COc2ccc(cc2)C#Cc2ccc(CN3CCN(CC(=O)N4CCOCC4)CC3)cc2)CCOCC1 spark 5.0 gram-negative +KRFHCIPQISWSHQ-UHFFFAOYSA-N ONC(=O)C1(COc2ccc(cc2)C#Cc2ccc(CN3CCN(CCn4ccnc4)CC3)cc2)CCOCC1 spark 5.5 gram-negative +FBGUTWYBDNSQRY-UHFFFAOYSA-N CN1CCN(Cc2ccc(cc2)C#Cc2ccc(OCC3(CCOCC3)C(=O)NO)cc2)CC1 spark 5.5 gram-negative +JUVGDCHVZYAGCN-UHFFFAOYSA-N COc1ccc(CNCc2ccc(cc2)C#Cc2ccc(OCC3(CCOCC3)C(=O)NO)cc2)cc1 spark 5.0 gram-negative +DVZGYOBRTHDLNL-UHFFFAOYSA-N CN(C)CC1CN(Cc2ccc(cc2)C#Cc2ccc(OCC3(CCOCC3)C(=O)NO)cc2)CCO1 spark 4.5 gram-negative +IOCDLEZNUKXAIV-SZPZYZBQSA-N C[C@H]1CN(Cc2ccc(cc2)C#Cc2ccc(OCC3(CCOCC3)C(=O)NO)cc2)C[C@@H](C)O1 spark 6.0 gram-negative +AFQWPOAQZSARQI-UHFFFAOYSA-N ONC(=O)C1(COc2ccc(cc2)C#Cc2ccc(CN3CCN(CCN4CCOCC4)CC3)cc2)CCOCC1 spark 5.5 gram-negative +BXVNZWSLXRTOMI-UHFFFAOYSA-N CC(C)N1CCN(Cc2ccc(cc2)C#Cc2ccc(OCC3(CCOCC3)C(=O)NO)cc2)CC1 spark 4.5 gram-negative +QBTWKVSXRZCSPQ-UHFFFAOYSA-N CC(=O)N1CCN(Cc2ccc(cc2)C#Cc2ccc(OCC3(CCOCC3)C(=O)NO)cc2)CC1 spark 5.5 gram-negative +UCUNFEBTLGUAAR-UHFFFAOYSA-N CC(C)(O)C#CC#Cc1ccc(OCC2(CCOCC2)C(=O)NO)cc1 spark 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +HKNQMFDLKSNTMB-UHFFFAOYSA-N ONC(=O)C1(COc2ccc(cc2)C#CC#Cc2ccccc2)CCOCC1 spark 4.5 gram-negative +MSEGGAXCHVLTDK-UHFFFAOYSA-N ONC(=O)C1(COc2ccc(Oc3ccccc3)cc2)CCOCC1 spark 5.0 [] [] [] gram-negative +QNHUWRRIZWRPEP-UHFFFAOYSA-N ONC(=O)C1(COc2ccc(OCc3ccccc3)cc2)CCOCC1 spark 4.0 [] [] [] gram-negative +DEYPNPMQDOUKNQ-UHFFFAOYSA-N ONC(=O)C1(COc2ccc(cc2)-c2ccccc2)CCOCC1 spark 5.0 [] [] [] gram-negative +RGQLOHCHGMQBNF-UHFFFAOYSA-N ONC(=O)C1(COc2ccc(cc2)C#Cc2ccc(CN3CCOCC3)cc2)CCOCC1 spark 5.5 gram-negative +PMNRYCFAWDUYAJ-UHFFFAOYSA-N ONC(=O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1 spark 5.0 [] [] [] gram-negative +MLLATUOIXNODML-QFIPXVFZSA-N OC[C@H](OCC(=O)NO)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 spark 5.5 [] [] ['Alkaloids'] gram-negative +MLLATUOIXNODML-JOCHJYFZSA-N OC[C@@H](OCC(=O)NO)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 spark 5.5 [] [] ['Alkaloids'] gram-negative +QFKDCGAKZLTRIH-UHFFFAOYSA-N ONC(=O)COCc1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1 spark 5.5 [] [] [] gram-negative +DDKFUDGEVDENIM-UHFFFAOYSA-N ONC(=O)COCc1ccc(cc1)C#Cc1ccccc1 spark 4.5 [] [] [] gram-negative +PLLPDUZTERUWMZ-PKTZIBPZSA-N OC[C@H](O[C@H](CO)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO spark 5.5 gram-negative +KHJVWCHVQMYPRJ-NRFANRHFSA-N ONC(=O)[C@@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)c1ccccc1 spark 6.5 gram-negative +YLCRBTZFEVWZPL-KRWDZBQOSA-N CS(=O)(=O)C[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 7.0 gram-negative +NWSLEANMQXXLAC-KRWDZBQOSA-N CSC[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 6.5 gram-negative +DAUPXPHTYGUEQU-INIZCTEOSA-N NC[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 6.0 gram-negative +GFKJCYLGQALKSG-MRXNPFEDSA-N OC[C@@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 5.0 gram-negative +GFKJCYLGQALKSG-INIZCTEOSA-N OC[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 6.5 gram-negative +ZBZLOHPXIWQAKZ-UHFFFAOYSA-N CC(C)C(NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 6.0 gram-negative +JZMXLAMQTYLHKD-UHFFFAOYSA-N CC(C)(NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 4.0 gram-negative +FAEOGLUWPYBICG-UHFFFAOYSA-N CC(NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 5.0 gram-negative +CMJSTQSIOWMVCT-UHFFFAOYSA-N ONC(=O)CNC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 5.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +DFDIUZIKVQMPKA-UHFFFAOYSA-N ONC(=O)C1(CCN(Cc2ccccc2)CC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 5.0 [] [] [] gram-negative +ITCQSQJQQJUQMX-UHFFFAOYSA-N ONC(=O)C1(CCNCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 4.5 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LCWQCPFRCGRQFJ-UHFFFAOYSA-N ONC(=O)C1(CCS(=O)(=O)CC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 5.0 [] [] [] gram-negative +AIMYNBNIDSMADG-UHFFFAOYSA-N ONC(=O)C1(CCSCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CZSUTYSZVDVZFM-UHFFFAOYSA-N ONC(=O)C1(CCOCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 5.0 [] [] [] gram-negative +MLJGNYSSXMCOHV-UHFFFAOYSA-N ONC(=O)C1(CCCCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 4.0 [] [] [] gram-negative +ORCDATBMTSTADG-UHFFFAOYSA-N ONC(=O)C1(CCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 4.5 [] [] ['Amino acids and Peptides'] gram-negative +JLODPOWORIGMEU-IBGZPJMESA-N ONC(=O)[C@H](CC(=O)NCC#C)NC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 5.0 gram-negative +BLMLFZODNVBPBB-IBGZPJMESA-N COCCNC(=O)C[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 5.0 gram-negative +LQSBYRNSENTMFE-IBGZPJMESA-N OCCCNC(=O)C[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 5.5 gram-negative +BESWPDMDNROCMI-INIZCTEOSA-N NC(=O)C[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO spark 6.0 gram-negative +VIRLRFHANVSLSV-IBGZPJMESA-N ONC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 spark 6.0 ['Dipeptides', 'Imidazole alkaloids'] ['Histidine alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +KHJVWCHVQMYPRJ-OAQYLSRUSA-N ONC(=O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)c1ccccc1 spark 6.0 gram-negative +YVWSRUCWQWEHNE-OYTYQTRVSA-N [H][C@]12SC=C(CSC3=NN=NN3C)C(N1C(=O)[C@]2(NC(=O)CCCC(=O)C1=C(O)C(CCC(O)=O)NC1=O)OC)C(O)=O spark 4.0 4.0 [] [] ['Amino acids and Peptides'] gram-positive +JTQYLVRVOANTJC-MYCXFTEISA-N [H][C@]12SC=C(CSC3=NN=NN3C)C(N1C(=O)[C@]2(NCC(=O)CCCC(=O)C1=C(O)C(CCCNC(N)=N)NC1=O)OC)C(O)=O spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +UQQNWAMKKZDLKC-SEDIHWBYSA-N [H][C@]12SC=C(CSC3=NN=NN3C)C(N1C(=O)[C@]2(NC(=O)CCCC(=O)C1=C(O)[C@H](CC(C)C)NC1=O)OC)C(O)=O spark 4.0 ['3-acyl tetramic acids'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +QZPJWUOXFIATLI-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)NCCC(=O)NC2C3SCC(C)=C(N3C2=O)C(O)=O)C1=O spark 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +BWXSDQLMQJLEDR-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)NCCC(=O)NC2C3SCC(C=C)=C(N3C2=O)C(O)=O)C1=O spark 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +XNMACCAQPKKSOQ-IMHOZPCJSA-N CC(C)CC1NC(=O)C(C(=O)NCCC(=O)N[C@H]2[C@H]3SCC(COC(C)=O)=C(N3C2=O)C(O)=O)C1=O spark 5.0 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YTIDLMSWUSHGQG-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)NCCC(=O)NC(C(=O)NC2C3SCC(Cl)=C(N3C2=O)C(O)=O)C2=CC=CC=C2)C1=O spark 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WLGQMQHWEHKZRZ-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)NCCC(=O)NC(C(=O)NC2C3SCC(C)=C(N3C2=O)C(O)=O)C2=CC=CC=C2)C1=O spark 5.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KYSVXFNCZSBVIW-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)NC(C(=O)NC2C3SCC(C)=C(N3C2=O)C(O)=O)C2=CC=CC=C2)C1=O spark 4.0 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +GBLYVSQECLPOJF-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)NCCCCCC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O)C2=CC=CC=C2)C1=O spark 5.5 4.5 [] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +UGJSLWAQWJVDIN-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)NCCCC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O)C2=CC=CC=C2)C1=O spark 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +KNHFSDUXTIUUOY-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)NCCC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O)C2=CC=CC=C2)C1=O spark 6.0 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +RSOKPDLNODGOEO-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(O)=O)C2=CC=CC=C2)C1=O spark 6.0 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-positive +WFWLQNSHRPWKFK-ZCFIWIBFSA-N FC1=CN([C@H]2CCCO2)C(=O)NC1=O spark 5.0 [] [] [] gram-negative +CBGWCLUHHSTLLQ-UHFFFAOYSA-N CN1C(=O)C(C(=O)NC2=CC=NC=C2)=C(O)C2=CC=CC=C12 spark 6.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +DMYAFIIVAOCRNM-UHFFFAOYSA-N CCNC(=O)NC1=NC=C(C=C1)C(=O)NC1=CC(CC)=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-positive +PIOWJOGEAQUHSL-UHFFFAOYSA-N CCNC(=O)NC1=NC=C(C=C1)C(=O)NC1=CC(Cl)=CC=C1C spark 4.0 [] [] ['Alkaloids'] gram-positive +DGXMHMAORFNEKN-UHFFFAOYSA-N CCNC(=O)NC1=NC=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-positive +RLDCCAJEAPUJLJ-UHFFFAOYSA-N NC(=N)C1=CC2=C(C=C(N2)C2=CC=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C(N)=N)C=C1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OYRFVDXPXXZINQ-UHFFFAOYSA-N C(CC1=CC2=C(N1)C=C(C=C2)C1=NCCCN1)C1=CC2=C(N1)C=C(C=C2)C1=NCCCN1 spark 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LKKGFQHARLOTRT-OWOJBTEDSA-N C(\C=C\CC1=CC2=C(N1)C=C(C=C2)C1=NCCN1)C1=CC2=C(N1)C=C(C=C2)C1=NCCN1 spark 6.5 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +GDKCKLFJHYSROU-UHFFFAOYSA-N OC1CNC(=NC1)C1=CC2=C(C=C(N2)C2=CC=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C2=NCC(O)CN2)C=C1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JMSJEFQOPVRDPV-UHFFFAOYSA-N FC1CNC(=NC1)C1=CC2=C(C=C(N2)C2=CC=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C2=NCC(F)CN2)C=C1 spark 7.0 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQFFAOHIXRUXAL-UHFFFAOYSA-N CCOC(=N)C1=CC2=C(C=C(N2)C2=CC=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C(=N)OCC)C=C1 spark 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XQJFDAMRKWVELS-UHFFFAOYSA-N NCC1=CC2=C(C=C(N2)C2=CC=C(C=C2)C2=CC3=C(N2)C=C(CN)C=C3)C=C1 spark 6.0 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DFFHOGBRDKPYIJ-OWOJBTEDSA-N C(\C=C\CC1=CC2=C(N1)C=C(C=C2)C1=NCCCN1)C1=CC2=C(N1)C=C(C=C2)C1=NCCCN1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +REUQTDXQBNVAII-UHFFFAOYSA-N C1CN=C(N1)C1=CC2=C(C=C(N2)C2=CC=C(S2)C2=CC3=C(N2)C=C(C=C3)C2=NCCN2)C=C1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +XZPZTINOLCLNPU-UHFFFAOYSA-N C1CNC(=NC1)C1=CC2=C(C=C(N2)C2=CC=C(S2)C2=CC3=C(N2)C=C(C=C3)C2=NCCCN2)C=C1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +VJLYBTSDFDKGIZ-UHFFFAOYSA-N C1CN=C(N1)C1=CC2=C(C=C(N2)C2=CN=C(C=N2)C2=CC3=C(N2)C=C(C=C3)C2=NCCN2)C=C1 spark 5.0 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +CQNKZTGFAFTWBH-UHFFFAOYSA-N C1CNC(=NC1)C1=CC2=C(C=C(N2)C2=CN=C(C=N2)C2=CC3=C(N2)C=C(C=C3)C2=NCCCN2)C=C1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +JPYSJKCERBFRFD-UHFFFAOYSA-N FC1=C(NC2=C1C=CC(=C2)C1=NCCN1)C1=CC=C(C=C1)C1=C(F)C2=C(N1)C=C(C=C2)C1=NCCN1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +OQUZERZHMKKSKL-UHFFFAOYSA-N C1CNC(=NC1)C1=CC2=C(C=C(N2)C2=CN=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C2=NCCCN2)C=C1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +FXRXYXYTEUSARA-UHFFFAOYSA-N COC1CNC(=NC1)C1=CC2=C(C=C(N2)C2=CC=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C2=NCC(CN2)OC)C=C1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QOTCHMKXGNFDLI-UHFFFAOYSA-N CC1CNC(=NC1)C1=CC2=C(C=C(N2)C2=CC=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C2=NCC(C)CN2)C=C1 spark 7.0 6.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +IYZBOJJYLLQDHL-UHFFFAOYSA-N CC1(C)CNC(=NC1)C1=CC2=C(C=C(N2)C2=CC=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C2=NCC(C)(C)CN2)C=C1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +ZMTFFBPLQJFLGO-UHFFFAOYSA-N N\N=C(\N)C1=CC2=C(C=C(N2)C2=CC=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C(\N)=N/N)C=C1 spark 6.0 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +DMSGAFALTAXISZ-UHFFFAOYSA-N C1CN=C(N1)C1=CC2=C(C=C(N2)C2=CC=C(O2)C2=CC3=C(N2)C=C(C=C3)C2=NCCN2)C=C1 spark 4.5 5.5 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ONLHWUWHGUUOKX-UHFFFAOYSA-N C1CN=C(N1)C1=CC2=C(C=C(N2)C2=CN=C(C=C2)C2=CC3=C(N2)C=C(C=C3)C2=NCCN2)C=C1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +BUAGOTQWXVVHAB-UHFFFAOYSA-N ClC1=C(NC2=C1C=CC(=C2)C1=NCCN1)C1=CC=C(C=C1)C1=C(Cl)C2=C(N1)C=C(C=C2)C1=NCCN1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +QKWJPUSVZKQABL-UHFFFAOYSA-N BrC1=C(NC2=C1C=CC(=C2)C1=NCCN1)C1=CC=C(C=C1)C1=C(Br)C2=C(N1)C=C(C=C2)C1=NCCN1 spark 7.0 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-positive +LWOHIUGODQTUJY-UHFFFAOYSA-N OC1=CC=C2OC(C(=O)C(=O)C2=C1)C1=CC=CC=C1 spark 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WEOSNDYHFMTWJK-UHFFFAOYSA-N COC1=C(NC(=O)C2=NNC=N2)C=CC=C1 spark 3.0 [] [] ['Alkaloids'] gram-negative +QJKRSZFOYIWSSH-UHFFFAOYSA-N CCCCCC12CCC(O)(CC1)CC2O spark 3.0 [] [] [] gram-negative +VWILNSRDEYQMBQ-RQZCQDPDSA-N CC1=NC2=C(C=CC=C2)C(=O)N1\N=C\C1=CC=C(O)C=C1O spark 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZUYKDMHNQSQJCA-UHFFFAOYSA-N CC1=NC(CC(=O)C2=C(O)C=C(O)C=C2C)=CS1 spark 3.0 [] [] [] gram-negative +NSRUHFRRZDZQGV-UHFFFAOYSA-N CC1=CC(NC(=O)CC2SC(=O)NC2=O)=CC=C1 spark 3.0 [] [] ['Alkaloids'] gram-negative +GPFVTDBRKRKAQL-YKXUKSTASA-O CCCCCCCCCCCCCCN1C=[N+](CCCCCCCCCCCCCC)C=C1C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 4.0 gram-negative +HJDLIOAVQBTJRU-CHQNGUEUSA-O N[C@@H](CC1=C[N+](CCCC2CCCCC2)=CN1CCCC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 5.0 gram-negative +SIXDCPLFLRPEHM-CHQNGUEUSA-O N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=C[N+](CCCC2CCCCC2)=CN1CCCC1CCCCC1)C(N)=O spark 5.0 gram-negative +SPFDRHXAXPXMCE-CHQNGUEUSA-O N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=C[N+](CCCC2CCCCC2)=CN1CCCC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 5.0 gram-negative +IMBMLTKQRYUORJ-FKBYEOEOSA-N N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1CCCC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 4.0 [] [] ['Alkaloids'] gram-negative +NRRADCVFQRUAIW-SVBPBHIXSA-O N[C@@H](CC1=C[N+](CCCC2CCCCC2)=CN1CCCC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 4.0 gram-negative +QYJUINXANIOBKV-XYVASLDOSA-O O=C1C=C2S[C@H]3C[C@@]22C[C@@H]1[N+]1=C4C5=C(NC=C5CC1)C(=O)C(N3)=C24 spark 4.0 gram-negative +WTAMQIHVJOLSOX-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=CC(Br)=C1 spark 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +WTUPPCHNDFCPDL-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=C(C)C=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +ZYILOFIEBXLXNI-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=C(Cl)C=C1 spark 8.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +ZCKJJYLNUDINKF-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=NN(C(C1)C1=CC=C(SC)C=C1)C1=CC=CC=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +RMEGAZPEHLXHAN-UHFFFAOYSA-N COC1=CC(=CC=C1)C1=NN(C(C1)C1=CC=C(SC)C=C1)C1=CC=CC=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +OYPPNIWWAACPRT-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=CC=C1Cl spark 7.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KJLFAFDSRDXKAB-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=CC(N)=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +CQQSXLLCCNCGMN-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=C(Br)C=C1 spark 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +RFFUREJWKADMTI-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=NN(C(C1)C1=CC=C(SC)C=C1)C1=CC=CC=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +SNUAJIKHMBJYJY-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=C(F)C=C1 spark 8.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +DXCJHOZMYIAJHV-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C1=NN(C(C1)C1=CC=C(SC)C=C1)C1=CC=CC=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +SIGLHPOROPQLMI-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC(=CC=C1)[N+]([O-])=O spark 7.0 gram-negative +YHTUJOAHPJPCFG-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=C2OCOC2=CC=C1 spark 8.0 ['Flavans'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XXDKEHVYHBBFNK-UHFFFAOYSA-N CS(=O)(=O)C1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=C(Cl)C=C1 spark 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XSYGBUPIFYBVBL-UHFFFAOYSA-N CS(=O)(=O)C1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=CC=C1 spark 7.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +XFPPGPIVOGTDAC-UHFFFAOYSA-N CSC1=CC=C(C=C1)C1CC(=NN1C1=CC=CC=C1)C1=CC=CC=C1 spark 8.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +WFYNUIGRICUJRJ-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(OC2=O)C(C)C(=O)C1=CC(O)=C(O)C=C1 spark 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WQTWWNSPEQVTOS-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(CC1=CC=CC=C1)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +GUWXIIXSHWSNHY-UHFFFAOYSA-N CC(N)C(=O)NC(C1CCCCC1)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SNJFQTKMZBYBSW-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C1CCC1)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ICENPIOCENJVCV-UHFFFAOYSA-N CC(N)C(=O)NC(C1CCCC1)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +NWQOZZPGYDDEIR-UHFFFAOYSA-N CC(N)C(=O)NC(C1CCC1)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +RNRBIPNYQNVJNO-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(COC(C)=O)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MWQREKPOGRYXBG-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C12CC3CC(CC(C3)C1)C2)P(O)(O)=O spark 3.0 [] [] ['Terpenoids'] gram-negative +QFHRCQQBMCSLDS-UHFFFAOYSA-N CC(N)C(=O)N1CCCC1P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SSTQSTWGTKIKNF-UHFFFAOYSA-N COC1=CC=C(CC(NC(=O)C(C)N)P(O)(O)=O)C=C1OC spark 3.0 [] [] ['Alkaloids'] gram-negative +BDSUIOKXOQLSBX-UHFFFAOYSA-N CC(N)C(=O)NC(C1CC1)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +VURPCHDBFCPYHA-UHFFFAOYSA-N CC(C)C(NC(=O)C(C)N)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UMLZQQHSQTVDOO-UHFFFAOYSA-N COC1=CC=C(CC(NC(=O)C(N)CC(C)C)P(O)(O)=O)C=C1OC spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +USKDACYAQRPCIN-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C1CCCCC1)P(O)(O)=O spark 3.0 [] [] [] gram-negative +DMUWGIUUDUABQC-UHFFFAOYSA-N CC(N)C(=O)NC1(CCCCC1)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YUMWRWQIDYEYOL-UHFFFAOYSA-N CC(N)C(=O)NC(C(C)(C)C)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BDPGNAGJPJVLPK-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC1(CCCCC1)P(O)(O)=O spark 3.0 [] [] [] gram-negative +YMZADUVEFCECNZ-UHFFFAOYSA-N CC(N)C(=O)NC(COC(C)=O)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LVZNMTFTZRNHQK-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C(C)(C)C)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WMWUKOUGOIWLPZ-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(C(C)C)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LWSKWINCKGKTSK-UHFFFAOYSA-N CC(N)C(=O)NC(C12CC3CC(CC(C3)C1)C2)P(O)(O)=O spark 3.0 [] [] ['Terpenoids'] gram-negative +UKRVCQZWFKMQQY-UHFFFAOYSA-N CC(N)C(=O)NC(CC1=CC=CC=C1)P(O)(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WBPYTXDJUQJLPQ-PZSGHONMSA-N CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C/C(/C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC spark 4.0 ['Tylosins'] ['Macrolides'] ['Polyketides'] gram-negative +GZEOJGRTNVRDAQ-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O spark 7.0 6.0 [] [] ['Alkaloids'] gram-positive +CJPRHIHRLZZAPV-SZMVWBNQSA-N N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O spark 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QTANTQQOYSUMLC-UHFFFAOYSA-O CC[N+]1=C2C=C(N)C=CC2=C2C=CC(N)=CC2=C1C1=CC=CC=C1 spark 6.0 4.5 gram-positive +WOCZNDBSCVBNFR-KSBPLQDLSA-N NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]1CCC[C@H]1O.NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@H]1CCC[C@@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +DXGYAIRZJARZSX-GVAFYICXSA-N CC1CCC(C1)Oc1nc(N)c2c(n1)n(ccc2=O)[C@H]1CNC[C@@H]1O spark 5.0 [] [] ['Alkaloids'] gram-negative +BEPLORWCMJWYPH-UAKHECDHSA-N CC1CCCC(C1)Oc1nc(N)c2c(n1)n(ccc2=O)[C@@H]1CNC[C@H]1O spark 5.0 [] [] ['Alkaloids'] gram-negative +CVLOWPUCMSAPPD-AAEUAGOBSA-N Nc1nc(SC2CCCCC2)nc2n(ccc(=O)c12)[C@H]1CNC[C@@H]1O spark 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ZENANGPCEHAXQE-RYUDHWBXSA-N Nc1nc(OC2CCOCC2)nc2n(ccc(=O)c12)[C@H]1CCC[C@@H]1O spark 5.5 [] [] ['Alkaloids'] gram-negative +YVIBSAYBBGYQCY-NTASLKFISA-N C[C@H]1CC[C@@H](CC1)Oc1nc(N)c2c(n1)n(ccc2=O)[C@H]1C[C@H](C[C@@H]1O)C(N)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +UKJJSCYGUHNIMB-GJZGRUSLSA-N CC(C)(C)OC(=O)N1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)[C@H]1CCC[C@@H]1O spark 5.5 [] [] ['Alkaloids'] gram-negative +KDVYVMKZEVUURT-YXWQFLTLSA-N C[C@H]1CC[C@@H](CC1)Oc1nc(N)c2c(n1)n(ccc2=O)[C@H]1CN(CC#N)C[C@@H]1O spark 5.0 gram-negative +CEPLYNPHUZYZLV-ZYHUDNBSSA-N Nc1nc(SC2CCCC2)nc2n(ccc(=O)c12)[C@@H]1CNC[C@H]1O spark 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +CEPLYNPHUZYZLV-JQWIXIFHSA-N Nc1nc(SC2CCCC2)nc2n(ccc(=O)c12)[C@H]1CNC[C@@H]1O spark 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +GJJSUOFJBOJSME-OXCCAUKLSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CN(C[C@@H]1O)C(=O)OCCF spark 6.0 [] [] ['Alkaloids'] gram-negative +POWGCWXDMZVATH-XACVMBAXSA-N COC(=O)[C@H]1C[C@H](O)C(C1)n1ccc(=O)c2c(N)nc(OC3CC[C@H](C)CC3)nc12 spark 6.0 [] [] ['Alkaloids'] gram-negative +PHVZYQGRQRRYGH-ABLWVSNPSA-N Nc1nc(OC2CCC(=O)CC2)nc2n(ccc(=O)c12)C1CCC[C@@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +MYMAQEBVHLMXPB-ACSWQBRGSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CN(CCC#N)C[C@H]1O spark 5.0 gram-negative +CZGKHLGMRXPIRY-GSPOMADGSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1COC[C@H]1O spark 6.0 [] [] [] gram-negative +PXKRTRODSBWVMI-MNXVOIDGSA-N C[C@H]1CC[C@@H](CC1)Oc1nc(N)c2c(n1)n(ccc2=O)[C@H]1CNC[C@@H]1O spark 5.0 [] [] ['Alkaloids'] gram-negative +LEHAMQGKYWEDSQ-TYZXPVIJSA-N Nc1nc(SC2CCCC2)nc2n(ccc(=O)c12)C1CN(CCC(O)=O)C[C@H]1O spark 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +QJDUUCXZMATZEH-UDJCVHACSA-N Nc1nc(OC2CCC(CC2)(C#N)c2ccccc2)nc2n(ccc(=O)c12)[C@H]1CCC[C@@H]1O spark 5.5 gram-negative +IODFJIYVLNBJIO-ZHEFSGTFSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CN(C[C@H]1O)S(=O)(=O)C1CCS(=O)(=O)C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +TVZODKINDFYFNQ-CDKPOMLUSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CN(C[C@H]1O)C(=O)CO spark 5.0 [] [] ['Alkaloids'] gram-negative +WWDOTDXPSGDMHJ-LUSXFMQSSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CN(C[C@@H]1O)C(C)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +PXKRTRODSBWVMI-XHMIPKSJSA-N C[C@H]1CC[C@@H](CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CNC[C@H]1O spark 5.0 [] [] ['Alkaloids'] gram-negative +NDDBSZZJBIPYKO-SKQCGHHBSA-N Nc1nc(OC2CCC(Cl)CC2)nc2n(ccc(=O)c12)C1CCC[C@@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +FPVLJDJWHXNVAG-ARLHGKGLSA-N Nc1nc(OC2CCC3(CC2)OCCO3)nc2n(ccc(=O)c12)C1CCC[C@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +GCIWKHFBNNCBHZ-UHFFFAOYSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(CC(O)CO)ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +ZAUVSJRQACJIIO-UHFFFAOYSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(CC(O)CF)ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +CLAWREIQYZZKFU-KYZUINATSA-N C[C@H]1CC[C@@H](CC1)Oc1nc(N)c2c(n1)[nH]ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +IFRDPOXTYIWDSP-QSSFHMSSSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)[C@H]1C=C[C@H]2OC(C)(C)O[C@H]2[C@@H]1O spark 5.0 [] [] ['Polyketides'] gram-negative +NVSVNEHLQXVMTM-UHFFFAOYSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C(CO)C(F)(F)F spark 6.0 [] [] ['Alkaloids'] gram-negative +UMLKQUQUTHDUGL-QMNKZFJNSA-N C[C@H]1CC[C@@H](CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CN(C[C@@H]1O)C(=O)c1ccc2[nH]ncc2c1 spark 5.0 [] [] ['Alkaloids'] gram-negative +VKUSMXORPHAOOM-UHFFFAOYSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CCNCC1O spark 5.5 [] [] ['Alkaloids'] gram-negative +WSIQQWVEEVCLSV-UHFFFAOYSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CNCCC1O spark 5.0 [] [] ['Alkaloids'] gram-negative +VZZIXLKJWIQIKR-UHFFFAOYSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(CCC#N)ccc2=O spark 6.0 gram-negative +FCLQFRSZTBFNDN-OQSWDALSSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1[C@@H](O)CC[C@@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +MHTYRJRAANRRFD-XUXIUFHCSA-N C[C@H]1CC[C@@H](CC1)Oc1nc(N)c2c(n1)n(ccc2=O)[C@H]1CCC[C@@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +FCLQFRSZTBFNDN-JPPBUSSISA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1[C@@H](O)CC[C@H]1O spark 5.5 [] [] ['Alkaloids'] gram-negative +BKLALIXRWXHJQY-RZXBSRGOSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(ccc2=O)[C@H]1CC[C@H](O)[C@@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +CMIDABOVDMHGSS-UHFFFAOYSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(CCCO)ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +GSMYBBBRIPQTLQ-UHFFFAOYSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(CCO)ccc2=O spark 5.5 [] [] ['Alkaloids'] gram-negative +GCSKVJUPGYZWMW-UHFFFAOYSA-N C[C@H]1CCC(CC1)Oc1nc(N)c2c(n1)n(CC#N)ccc2=O spark 7.0 gram-negative +CEPLYNPHUZYZLV-TVKKRMFBSA-N Nc1nc(SC2CCCC2)nc2n(ccc(=O)c12)C1CNC[C@H]1O spark 5.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +GLKRATBNVWDCKA-UHFFFAOYSA-N CC(O)Cn1ccc(=O)c2c(N)nc(SC3CCCC3)nc12 spark 6.0 [] [] [] gram-negative +ZYNZSVVOZVUIOO-VXGBXAGGSA-N Nc1nc(SC2CCCC2)nc2n(ccc(=O)c12)[C@@H]1CCC[C@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +QDJGDAJRFCSAHN-NUHJPDEHSA-N C[C@H]1CCCCC1Oc1nc(N)c2c(n1)n(CC=O)ccc2=O spark 5.5 [] [] ['Alkaloids'] gram-negative +PMZVBKLKVJGFOZ-QVDQXJPCSA-N CC(C)Sc1nc(N)c2c(n1)n(ccc2=O)C1CCC[C@H]1O spark 5.0 [] [] [] gram-negative +MHTYRJRAANRRFD-MVWAYNQESA-N C[C@H]1CC[C@@H](CC1)Oc1nc(N)c2c(n1)n(ccc2=O)C1CCC[C@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +HIHYVVUIZRKNFR-UZTGREDQSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1ccc(\C=C\C(O)=O)cc1)ccc2=O spark 5.0 [] [] [] gram-negative +QFUYNIOLUQQXNK-KBXCAEBGSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1ccc(OCC(O)=O)cc1)ccc2=O spark 4.0 [] [] ['Alkaloids'] gram-negative +MMOZYIVPIXKASJ-SXBLTQOBSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1cccc(CC(C(O)=O)S(C)(=O)=O)c1)ccc2=O spark 5.0 [] [] [] gram-negative +RGVWRFQRYZCBSS-WKAHHKJFSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(ccc2=O)C(CO)C(F)(F)F spark 6.0 [] [] ['Alkaloids'] gram-negative +FPFWQTNXPCXPQG-CSLLPBONSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(CC(C)(O)CO)ccc2=O spark 5.0 [] [] ['Alkaloids'] gram-negative +ZBJKMIPRDIVUOJ-BJBJPDGSSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(ccc2=O)C1Cc2ccccc2[C@@H]1O spark 5.0 [] [] ['Alkaloids'] gram-negative +BLAKILANNOHVGK-GXTWGEPZSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1nccn1C)ccc2=O spark 5.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +TVIYHTGOPZEAFR-KBXCAEBGSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1ccc(cc1)S(C)(=O)=O)ccc2=O spark 5.0 [] [] ['Alkaloids'] gram-negative +LPYXMADUVYJAFE-ZGTCLIOFSA-N Nc1nc(SC2CCCC2)nc2n(ccc(=O)c12)C1CCCC[C@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +WNHJSOAUDZWRSK-GXTWGEPZSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1ncccn1)ccc2=O spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +OYSXVBZRERSATK-OIMNJJJWSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(ccc2=O)[C@@H]1CNC[C@H]1O spark 6.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ZQZCZDYIVBOSEP-SXBLTQOBSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1ccc(CC(C(O)=O)S(C)(=O)=O)cc1)ccc2=O spark 5.0 [] [] [] gram-negative +YEZBXTBEIUOKKA-KBXCAEBGSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1ccc(CC(O)=O)cc1)ccc2=O spark 5.0 [] [] [] gram-negative +PJTVMWUNLZSZKP-UHFFFAOYSA-N Nc1nc(SC2CCCC2)nc2n(CC(O)CO)ccc(=O)c12 spark 5.0 [] [] [] gram-negative +UFTMWQKGUWOVBN-SUMWQHHRSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1ccc(cc1)C(O)=O)ccc2=O spark 6.0 [] [] [] gram-negative +HNIBKXGCGCNJJT-XJKSGUPXSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1ccccn1)ccc2=O spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +FZRLDPWRYANJSZ-UHFFFAOYSA-N CC(C)(C)Sc1nc(N)c2c(n1)n(CCO)ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +VVTUFWJYXOLFNF-KBXCAEBGSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(Cc1ccc(CO)cc1)ccc2=O spark 5.0 [] [] ['Alkaloids'] gram-negative +IIEXWPQJDUWQEX-YGPZHTELSA-N Nc1nc(OCC(F)(F)F)nc2n(ccc(=O)c12)C1CCCC[C@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +XSYNRAYEEYQQIA-RRKGBCIJSA-N CC(C)Oc1nc(N)c2c(n1)n(ccc2=O)C1CCCC[C@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +AMRICRYSKNDFDA-TVKKRMFBSA-N Nc1nc(SC2CCCC2)nc2n(ccc(=O)c12)C1COC[C@H]1O spark 5.0 [] [] ['Alkaloids'] gram-negative +ZYNZSVVOZVUIOO-PIJUOVFKSA-N Nc1nc(SC2CCCC2)nc2n(ccc(=O)c12)C1CCC[C@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +VDQGNCRNZUIQIT-UHFFFAOYSA-N COc1nc(N)c2c(n1)n(CC(O)CF)ccc2=O spark 5.0 [] [] ['Alkaloids'] gram-negative +WRVHRTYWBDSUGJ-WCQYABFASA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(CCC#N)ccc2=O spark 5.0 gram-negative +YXSMIPQMTVERCQ-GXSJLCMTSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(CC(O)(C(F)(F)F)C(F)(F)F)ccc2=O spark 5.0 [] [] ['Alkaloids'] gram-negative +KMQYWTAVFJGUOR-CCQDYZPNSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(CC(O)CF)ccc2=O spark 5.0 [] [] ['Alkaloids'] gram-negative +DTUPUHQUOKSVJA-GXTWGEPZSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(CCC1OCCO1)ccc2=O spark 6.0 [] [] [] gram-negative +PYCAZDHDJZPIOT-CCQDYZPNSA-N CC(C#N)n1ccc(=O)c2c(N)nc(O[C@@H]3CCCC[C@@H]3C)nc12 spark 5.5 gram-negative +AQQVTKDVUXNGDA-UHFFFAOYSA-N Nc1nc(OC(CF)CF)nc2n(CCO)ccc(=O)c12 spark 5.5 [] [] ['Alkaloids'] gram-negative +DJUURTDHPQNMSH-UHFFFAOYSA-N Nc1nc(OC2CCCC2)nc2n(CCO)ccc(=O)c12 spark 6.0 [] [] ['Alkaloids'] gram-negative +FJEOQHMJPKQOJQ-UHFFFAOYSA-N Nc1nc(SC2CCCC2)nc2n(CCO)ccc(=O)c12 spark 5.5 [] [] ['Alkaloids'] gram-negative +CPCYVQSDOVOOBF-LHIURRSHSA-N CC(C)Oc1nc(N)c2c(n1)n(ccc2=O)C1COC[C@H]1O spark 6.0 [] [] [] gram-negative +DQLHETLFHKONIP-LXJUHRJVSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(ccc2=O)[C@@H]1CCC[C@@]1(C)O spark 5.0 [] [] ['Alkaloids'] gram-negative +JMVBKTSXFKTXHP-UHFFFAOYSA-N Nc1nc(OCCF)nc2n(CCO)ccc(=O)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +ABQJAWZHEJVBMG-UHFFFAOYSA-N Nc1nc(OCCF)nc2[nH]ccc(=O)c12 spark 5.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +XOGAIFHGDKJDMU-UHFFFAOYSA-N CCC(C)Oc1ncc(C(N)=O)c(N)n1 spark 5.0 [] [] ['Alkaloids'] gram-negative +NBNSACFAZZOQIY-UHFFFAOYSA-N NC(=O)c1cnc(OCC2CC2(F)F)nc1N spark 5.0 [] [] ['Alkaloids'] gram-negative +COUHYIZFGBEPRL-UHFFFAOYSA-N CCC(C)C(C)Oc1ncc(C(N)=O)c(N)n1 spark 5.0 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +XERYQEZCIYWXQM-PYULLRNSSA-N CC(C(O)CO)n1ccc(=O)c2c(N)nc(O[C@@H]3CCCC[C@@H]3C)nc12 spark 6.0 [] [] ['Alkaloids'] gram-negative +DGTACTKPYBDGOM-UHFFFAOYSA-N CC(C)COc1ncc(C(N)=O)c(N)n1 spark 5.5 ['Pyrazine and Piperazine alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +ZOGACLXRYAANKB-UHFFFAOYSA-N Nc1nc(OCC(F)(F)F)nc2n(CCO)ccc(=O)c12 spark 5.0 [] [] ['Alkaloids'] gram-negative +UKIIPKBBYUIOOB-UHFFFAOYSA-N CC(C)Oc1nc(N)c2c(n1)n(CCO)ccc2=O spark 5.0 [] [] ['Alkaloids'] gram-negative +IJQZMGZQJUPKRT-YGPZHTELSA-N Nc1nc(OCCF)nc2n(ccc(=O)c12)C1CCC[C@H]1O spark 5.5 [] [] ['Alkaloids'] gram-negative +SPOOFWRALKTODN-UHFFFAOYSA-N CC(Oc1ncc(C(N)=O)c(N)n1)C#C spark 5.0 [] [] ['Alkaloids'] gram-negative +YYVKVSSDMCFEHP-UHFFFAOYSA-N CCCOc1ncc(C(N)=O)c(N)n1 spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +WSTLXJXGXNPPNU-QVDQXJPCSA-N CC(C)Oc1nc(N)c2c(n1)n(ccc2=O)C1CCC[C@H]1O spark 5.5 [] [] ['Alkaloids'] gram-negative +DKQZIWBORKRXPL-UHFFFAOYSA-N Nc1nc(OCC(F)(F)F)nc2[nH]ccc(=O)c12 spark 5.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +GATPKMASMJTKBM-CCQDYZPNSA-N CC(O)Cn1ccc(=O)c2c(N)nc(O[C@@H]3CCCC[C@@H]3C)nc12 spark 6.0 [] [] [] gram-negative +YIUKCDVAPAECJT-UHFFFAOYSA-N NC(=O)c1cnc(OCC#C)nc1N spark 5.0 gram-negative +FOMYIERHBHYHMQ-UHFFFAOYSA-N NC(=O)c1c(N)nc(OCC(F)(F)F)nc1OC1CCCCC1 spark 6.0 [] [] ['Alkaloids'] gram-negative +PCPVKCHUCMORCQ-OIMNJJJWSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(ccc2=O)[C@@H]1COC[C@H]1O spark 5.5 [] [] [] gram-negative +CSZSFEJOHDYOHR-UHFFFAOYSA-N CCOc1ncc(C(N)=O)c(N)n1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LWJAXGQAXSWNKO-UHFFFAOYSA-N CC(CF)Oc1ncc(C(N)=O)c(N)n1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MOGUCSDZZZCEKP-CMPLNLGQSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(CCO)ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +QZNKYFORGPEPEL-WCQYABFASA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(CCCO)ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +QOGDMTYOWZHQLK-UHFFFAOYSA-N NC(=O)c1cnc(OCC(F)F)nc1N spark 5.0 [] [] ['Alkaloids'] gram-negative +WGFOYKBZJHNNSH-ABTXLKSRSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(C[C@@](C)(O)[C@H](O)CO)ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +WGFOYKBZJHNNSH-GNEJLTCGSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(C[C@@](C)(O)[C@@H](O)CO)ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +YSCFGMYYENVVSD-UHFFFAOYSA-N NC(=O)c1cnc(OC(CF)CF)nc1N spark 5.0 [] [] ['Alkaloids'] gram-negative +AUIMTJXLDJNDSR-UHFFFAOYSA-N CC(C)C(CC=C)Oc1nc(N)c2c(n1)n(CC(C)(O)C=C)ccc2=O spark 5.0 [] [] ['Alkaloids'] gram-negative +OTWLVNFRGNQGJP-LKJGZXFDSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(ccc2=O)C1CCCC[C@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +SIZYQAFFZCUBHX-KYEXWDHISA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(ccc2=O)[C@@H]1CCC[C@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +YSDSCTDZSPUYMG-UHFFFAOYSA-N NC(=O)c1cnc(OCCF)nc1N spark 5.0 [] [] ['Alkaloids'] gram-negative +SSEOZDJJFJYVHJ-UHFFFAOYSA-N CCC(CC)Oc1ncc(C(N)=O)c(N)n1 spark 6.0 [] [] ['Alkaloids'] gram-negative +BREBUOPNZAIPHS-UHFFFAOYSA-N NC(=O)c1cnc(OCC(F)(F)F)nc1N spark 5.0 [] [] ['Alkaloids'] gram-negative +NIDLQHJJQFZLHE-UHFFFAOYSA-N CC(C)Oc1ncc(C(N)=O)c(N)n1 spark 5.5 [] [] ['Alkaloids'] gram-negative +QFFCJFFGQPZMCW-UHFFFAOYSA-N NC(=O)c1c(N)nc(OC2CCCC2)nc1Oc1ccccc1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XIJMFTZCSSFXNW-UJHCDMDASA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(CC1C[C@H](O)[C@H](O)C1)ccc2=O spark 6.0 [] [] ['Alkaloids'] gram-negative +JKMQERGEBIYENN-VUDPYIQVSA-N C[C@H]1CCCCC1Oc1nc(N)c2c(n1)n(C[C@@H](O)CO)ccc2=O spark 5.0 [] [] ['Alkaloids'] gram-negative +QHDXALDFUWEHIJ-RMTCENKZSA-N C[C@H]1CCCC[C@H]1Oc1nc(N)c2c(n1)n(CC1CCOC1)ccc2=O spark 6.0 [] [] [] gram-negative +WGVJYKIJSHYATB-OYNVLQORSA-N Nc1nc(OC2C[C@@H]3C[C@H]2C=C3)nc2n(CC3CCOC3)ccc(=O)c12 spark 6.0 [] [] [] gram-negative +YVFLBAHMEHTVQS-UMSPYCQHSA-N COC(=O)N[C@H]1CC[C@@H](CC1)Oc1nc(OC2CCCC2)nc(N)c1C(N)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +TYVPSRXSZRXEED-UHFFFAOYSA-N Nc1nc(OC2CCCC2)nc2n(ccc(=O)c12)C1CCOCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZYKOAHLFIAYBCK-ILWJIGKKSA-N NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]1C[C@H](O)[C@H](O)C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +GOYBCUMANOWCAY-VHSXEESVSA-N NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]1CCC[C@@H]1O spark 6.0 [] [] ['Alkaloids'] gram-negative +WVJRMYNSSBXBBH-IONNQARKSA-N C[C@H]1CCCC[C@H]1Oc1ncc(C(N)=O)c(N)n1 spark 6.0 [] [] ['Alkaloids'] gram-negative +MURCHGLTOCXCPA-UHFFFAOYSA-N NC(=O)c1cnc(OC2CCCCC2)nc1N spark 6.0 [] [] ['Alkaloids'] gram-negative +PXYGXIUQSTVZKW-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1N=C(N1CCN(CC1)C(=O)OC)C(F)=C2 spark 4.0 [] [] ['Alkaloids'] gram-negative +LVUVWJASQQPDSL-UHFFFAOYSA-N CC1=CC(NS(=O)(=O)C2=CC=C(NCC3=NC4=C(N=C3)N=C(N)NC4=O)C=C2)=NO1 spark 6.0 ['pteridine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +SVKXJUGDEABTDC-UHFFFAOYSA-N ClC1=C(Cl)C=C2N(CC3=CC=C(CN4CCNCC4)C=C3)C(=NC2=C1)C1CCNCC1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JMQRZHPKOKWTDW-UHFFFAOYSA-N NCCCNCC1=CC=C(CN2C(=NC3=CC(Cl)=C(Cl)C=C23)C2CCNCC2)C=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +OOLALXQKJJBFEI-UHFFFAOYSA-N NC1CCN(CC2=CC=C(CN3C(=NC4=CC(Cl)=C(Cl)C=C34)C3CCNCC3)C=C2)CC1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AYBRNKVGNNATNE-UHFFFAOYSA-N CCCCCNCC1=CC=C(CN2C(=NC3=CC(Cl)=C(Cl)C=C23)C2CCNCC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +PEEIJCIBHCIYJU-UHFFFAOYSA-N CCCCCCNCC1=CC=C(CN2C(=NC3=CC(Cl)=C(Cl)C=C23)C2CCNCC2)C=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +TUDJYAHDIJKIBJ-UHFFFAOYSA-N NCCCCNCC1=CC=C(CN2C(=NC3=CC(Cl)=C(Cl)C=C23)C2CCNCC2)C=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +AFPKWYYPRYIDLR-UHFFFAOYSA-N ClC1=C(Cl)C=C2N(CC3=CC=C(CNC4CCNCC4)C=C3)C(=NC2=C1)C1CCNCC1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +OYVHRNFNKKWIBV-UHFFFAOYSA-N NCCNCC1=CC=C(CN2C(=NC3=CC(Cl)=C(Cl)C=C23)C2CCNCC2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YKVZNBNWQZZUJD-UHFFFAOYSA-N NCCCCCCNCC1=CC=C(CN2C(=NC3=CC(Cl)=C(Cl)C=C23)C2CCNCC2)C=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +DEWJJUSWXKNBEF-UHFFFAOYSA-N NCCCCCCCCNCC1=CC=C(CN2C(=NC3=CC(Cl)=C(Cl)C=C23)C2CCNCC2)C=C1 spark 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ZYHFSYMFAQMVSZ-UHFFFAOYSA-N NCCN(CCN)CCNCC1=CC=C(CN2C(=NC3=CC(Cl)=C(Cl)C=C23)C2CCNCC2)C=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +CANIQNSGHHQOOR-UHFFFAOYSA-N ClC1=C(Cl)C=C2N(CC3=CC=C(CNCCC4=CNC=N4)C=C3)C(=NC2=C1)C1CCNCC1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JCECGMQOWWZRCB-UHFFFAOYSA-N ClC1=C(Cl)C=C2N(CC3=CC=C(CN4C(=O)C5=C(C=CC=C5)C4=O)C=C3)C(=NC2=C1)C1CCNCC1 spark 6.0 [] [] ['Alkaloids'] gram-negative +LEWAYYDEOAIECO-UHFFFAOYSA-N ClC1=C(Cl)C=C2N(CC3=CC=C(CN4CCCNCC4)C=C3)C(=NC2=C1)C1CCNCC1 spark 5.0 ['Carboline alkaloids', 'Polyamines'] ['Tryptophan alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-negative +DUVYNJBKTDHBAV-UHFFFAOYSA-N CCOC(=O)C1=C(O)C2=CC(N)=C(C=C2N(C2CC2)S1(=O)=O)N1CCN(C)CC1 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZMGAAFWAPNCXOG-UHFFFAOYSA-N CNC(=O)C1=C(O)C2=CC(N)=C(C=C2N(C2CC2)S1(=O)=O)N1CCN(C)CC1 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BAVWRJIMDZEADA-UHFFFAOYSA-N CCOC(=O)C1(C)C(=O)C2=CC(N)=C(C=C2N(C2CC2)S1(=O)=O)N1CCN(C)CC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +NZAWHURUAKMUSK-UHFFFAOYSA-N CN1CCN(CC1)C1=C(N)C=C2C(=O)CS(=O)(=O)N(C3CC3)C2=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +KXYKZODUZGBZJJ-UHFFFAOYSA-N CC1C(=O)C2=CC(N)=C(C=C2N(C2CC2)S1(=O)=O)N1CCN(C)CC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +NILAHWJMFWKLKH-UHFFFAOYSA-N COC1=CC(C=C2C(=O)NC(=O)NC2=O)=CC(OC)=C1OC spark 4.0 [] [] ['Alkaloids'] gram-negative +CRUPMUNQNYSGMN-CLTKARDFSA-N OC(=O)CN1C(=S)S\C(=C/C2=CC=C(F)C(F)=C2F)C1=O spark 4.0 [] [] [] gram-negative +JYGYCTPQBYBIMS-UHFFFAOYSA-N COC1=CC(C=C2C(=O)NC(=S)NC2=O)=CC(OC)=C1OC spark 4.0 [] [] ['Alkaloids'] gram-negative +IEGUKUKYZRIVQB-WDZFZDKYSA-N COC1=CC(\C=C2/SC(=S)N(CC(O)=O)C2=O)=CC(OC)=C1OC spark 4.0 [] [] [] gram-negative +FKAXWIGMLUBWHV-UHFFFAOYSA-N CCCCCCCCCCCCCCC(CC)C(C)=C spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +KGJRSNOTKLROQM-QXMHVHEDSA-N CCCCCCCCC\C=C/CCCC(OC)C(O)=O spark 4.0 ['Methoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-negative +IZQFBIOUXQEERU-AHKFDXCISA-N CCCCCCCCCC\C=C/CC[C@H](OC)C(O)=O spark 4.0 ['Methoxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-negative +ICHUKYLCTLZHHF-BALDRSJZSA-N NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O spark 5.0 [] ['Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UGWOGYHHIKKGDI-DRODSASKSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +OOIWVKASKMHJQM-XTFAFTNJSA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +HNSDWRXFSZUDML-ZTYVOHGWSA-N CCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +MFROWZGWYWRBJJ-XOTMSDSTSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VVMLSLBSZUHXLE-JYHSVFTESA-N CCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCC)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] ['Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +FCTRFHZKGVBVCZ-SIAQNYNNSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCCCCCC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WDYYOBPGTFFWFA-PVRGKROQSA-N CCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QHAMHLHJKHSZBJ-PEAOEFARSA-N CCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LAGSPPKCXXYYRA-YJUXKEDLSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +AWOCDOXRIXTUOK-NQZGRMPASA-N CCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +KEXIJCXZFSMRDX-FXRUNAACSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +WPIJYNJPCVFWMY-VMMBZCSBSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MKRQQEZXCZVABP-OSLWOPQNSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KAPQEEPEOIPQHK-SDZOMPPRSA-N CCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCC)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] ['Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +CFMLVLIYHKNQNZ-ODXRWUIZSA-N CCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCC)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] ['Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +KSUSLGAQQDVSPG-GWKLMXKGSA-N CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] ['Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SGSQGLNESWIVOI-UZSLQVCRSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCCCCCCCCCC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ADBQJNIMXJZDEH-DVOPPVHSSA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCCCC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SWSNBOJYCCVNNT-UFAFRSPNSA-N CCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YLFBRXXNDKJFTA-RGVCOHAPSA-N CCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LRXQVOKJKCNCIA-XGPZTNKESA-N CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MFZGBYXBEBBRGP-BHBHXYCSSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +PAAZSIHGVZGXBH-NKUVHBIJSA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +XIVNNRFHNLICGX-IFLLZMBLSA-N CCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +MCAPLAWRRUWTDK-QJCLFNHPSA-N CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GFAJBUQWBTVZCM-OIBSNPNTSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +WKNIOPLNTKUOBM-KEMHJABWSA-N CCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +PSUTZANKYFOGJU-RFPCQGRFSA-N CCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ZVKMMOCUGTYJDH-NXBWRCJVSA-N NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LZSKMWFPNWEVOB-CJUFHRLTSA-N CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +BKUDAYZUTZZIDO-XWUOERAHSA-N CCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZNKRCPRATFQYJI-QVKVTNTGSA-N CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCCCCCCCCC)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ITKPHERFIILCRJ-MOQGOWTPSA-N CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SLTLRHWBLFSLIL-WWNGBTFSSA-N CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +GPSZRHNFWMCXGR-LOVBEFMQSA-N CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +FFLDRUXBVWGOQW-UHFFFAOYSA-N CC(C)(C)C1=CC(=O)C=C(NCCC2=CC=CC=C2)C1=O spark 6.0 [] [] [] gram-negative +XGIWTXVMBDTGNR-UHFFFAOYSA-N CC(C)(C)C1=CC(=O)C(NCC2=CC=CC=C2)=CC1=O spark 5.0 [] [] [] gram-negative +KULVODFJWPJUBB-UHFFFAOYSA-N CC(C)(C)C1=CC(=O)C=C(NCC2=CC=CC=C2)C1=O spark 6.0 [] [] [] gram-negative +ILJJOWXMXADMLL-UHFFFAOYSA-N CCCCCCCCNC1=CC(=O)C(=CC1=O)C(C)(C)C spark 3.0 [] [] ['Polyketides'] gram-negative +PLFWURCNLBGUPS-UHFFFAOYSA-N CCCCNC1=CC(=O)C(=CC1=O)C(C)(C)C spark 5.0 [] [] ['Polyketides'] gram-negative +WZDSVOWRKCQLTJ-UHFFFAOYSA-N CCCCNC1=CC(=O)C=C(C1=O)C(C)(C)C spark 6.0 [] [] [] gram-negative +IPUGXZQMJMHTIB-UHFFFAOYSA-N CCNC1=CC(=O)C(=CC1=O)C(C)(C)C spark 4.0 [] [] [] gram-negative +MOLNMMMSGWKKGH-UHFFFAOYSA-N CCNC1=CC(=O)C=C(C1=O)C(C)(C)C spark 5.0 [] [] [] gram-negative +GKLYDRSPSOAWTO-UHFFFAOYSA-N CNC1=CC(=O)C(=CC1=O)C(C)(C)C spark 5.0 [] [] [] gram-negative +RXFMNVBNVDYNMI-UHFFFAOYSA-N CNC1=CC(=O)C=C(C1=O)C(C)(C)C spark 4.0 [] [] [] gram-negative +FLWNSMLZHKFMAQ-UHFFFAOYSA-N CCCCCCCCCCC(NC(=O)C(CCCCCCCCCC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(C)=O)C(=O)NC(CCCCNC(C)=O)C(=O)NCC(N)=O spark 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +ANLIBJYJCRBXQQ-UHFFFAOYSA-N CCCCCCCCCCC1NC(=O)C(CCCCCCCCCC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CCC(=O)NCCCCC(NC1=O)C(=O)NCC(N)=O spark 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +TXNFTUOEMHCYNT-UHFFFAOYSA-N CCN1C(=O)C2=CC=C(N3C=C(CN4CCCNCCN(CC5=CN(N=N5)C5=CC=C6C(=O)N(CC)C(=O)C7=C6C5=CC=C7)CCCNCC4)N=N3)C3=CC=CC(C1=O)=C23 spark 5.0 [] [] ['Alkaloids'] gram-negative +SKYPEZIEIFQUKV-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C(C)=CC(CN2CCC3(CC2)OCCC2=C3C=CS2)=C1C spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QVGAOUQXIXJQGA-MOPGFXCFSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@H](O)CNC2=CC=C(C=C2)C#N)C=C1 spark 4.0 gram-negative +ZHLNGNWNDSHIHG-MSOLQXFVSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@H](O)CNC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ABMAPLRDJLZUTG-CVEARBPZSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@H](O)CNC2=NC=CC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LYRASNIKQJUDFX-IRXDYDNUSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@@H](O)CNC2=CN=CC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +RLFUDYBKOPOHEL-SJORKVTESA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@H](O)CNC2=CC=NC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +GWWAFVFYHOFPSP-CABCVRRESA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@H](O)CNC2CC2)C=C1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LMYWCPYZXIBVKW-MSOLQXFVSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@H](O)CNC2=CC=CC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZOFJZIQJWATCQL-SJORKVTESA-N CC(C)CCNC[C@@H](O)COC1=C(F)C=C(C=C1)N1C[C@H](CNC(C)=O)OC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +QVGAOUQXIXJQGA-OALUTQOASA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@@H](O)CNC2=CC=C(C=C2)C#N)C=C1 spark 4.0 gram-negative +LYRASNIKQJUDFX-SJORKVTESA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@H](O)CNC2=CN=CC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZOFJZIQJWATCQL-IRXDYDNUSA-N CC(C)CCNC[C@H](O)COC1=C(F)C=C(C=C1)N1C[C@H](CNC(C)=O)OC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +ABMAPLRDJLZUTG-HOTGVXAUSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@@H](O)CNC2=NC=CC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +DVMZUUWMDRDQEF-MJGOQNOKSA-N COC1=CC=C(NC[C@@H](O)COC2=C(F)C=C(C=C2)N2C[C@H](CNC(C)=O)OC2=O)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +RLFUDYBKOPOHEL-IRXDYDNUSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@@H](O)CNC2=CC=NC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +GWWAFVFYHOFPSP-GJZGRUSLSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@@H](O)CNC2CC2)C=C1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZHLNGNWNDSHIHG-ROUUACIJSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(OC[C@@H](O)CNC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +WPMGFKKSCCXUAK-YFZUDYRPSA-N CC(=O)N[C@@H](CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC1=N[C@H]2[C@H](N1)[C@H](O)CNC2=O spark 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-negative +LDYDNDBXTDINHR-VSELPKQMSA-N CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](COC(N)=O)O[C@H]1\N=C1/N[C@H]([C@H](O)CN)[C@H](N1)C(O)=O spark 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-negative +MYRPVAWPYJQSCI-NNXJIFFLSA-N CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](COC(N)=O)O[C@H]1\N=C1/N[C@H]2[C@H](N1)C(=O)NC[C@H]2O spark 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-negative +MYRPVAWPYJQSCI-NCZVIPPYSA-N CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](COC(N)=O)O[C@@H]1\N=C1/N[C@H]2[C@H](N1)C(=O)NC[C@H]2O spark 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-negative +UESKGPZDXYFMJF-IVVRDDJBSA-N CC(=O)N[C@@H](CCCNC(=O)C[C@@H](N)CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1\N=C1/N[C@H]2[C@H](N1)C(=O)NC[C@H]2O spark 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-negative +MYRPVAWPYJQSCI-LONWOEDZSA-N CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](COC(N)=O)O[C@H]1\N=C1/N[C@H]2[C@@H](N1)C(=O)NC[C@H]2O spark 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-negative +NJTKPVIPFAFIMO-UHFFFAOYSA-N CCCCCCCCCCCN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +ITZIADJSQPHPSQ-UHFFFAOYSA-N CCCCCCCCN1N=[N+](CC)C2=C1C(=O)C1=CC=CC=C1C2=O spark 4.0 gram-negative +LDXJAIRAGMIQMD-UHFFFAOYSA-N CCCCCCCCCN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 4.0 gram-negative +WGXYWHLPSALFHC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 4.0 gram-negative +FYPNNUJHZLVVCC-UHFFFAOYSA-N CCCCCCCCCCN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +NWMFZFCJKMMMDX-GEEKYZPCSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC(O)=C(NC(=O)C3=C(O)N=CC=C3)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 5.5 [] [] ['Alkaloids'] gram-negative +UUILVZLCLPICTO-FGYAAKKASA-N CCN1C=C(C(=O)NC2=CC=C(NC3=NC(=NC(=N3)N3C[C@@H](N)C[C@@H](N)C3)N3C[C@@H](N)C[C@@H](N)C3)C=C2)C(=O)C2=C1C=C1OCOC1=C2 spark 6.0 [] [] ['Alkaloids'] gram-negative +XYPNXAILJOTCFL-WAPCQROESA-N N[C@H]1C[C@@H](N)CN(C1)C1=CC(=CC(NC2=CC=C(NC(=O)C3=C(O)C4=C(C=CC=C4)C=C3)C=C2)=C1)N1C[C@@H](N)C[C@@H](N)C1 spark 6.0 [] [] [] gram-negative +RJIVJPWGCBUVCK-FXELSEDVSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC2=C(N1)C(=NC(NC1=CC=C(NC(=O)C3=C(O)C4=C(C=CC=C4)C=C3)C=C1)=N2)N1C[C@@H](N)C[C@@H](N)C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +JNQSOANMPTZGNY-FGYAAKKASA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC=C(NC(=O)C3=CC=C4C=CC=NC4=C3O)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WHUSWTFJOLFHII-USTZCAOPSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC(O)=C(NC(=O)C3=CN=C4C=CC=CC4=C3O)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +VVZZTMCNUDPCRI-QGFMHUBQSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(N2C[C@@H](N)C[C@@H](N)C2)=C2NC(NC3=CC=C(NC(=O)C4=CN=C5C=CC=CC5=C4O)C=C3)=NC2=N1 spark 6.0 [] [] ['Alkaloids'] gram-negative +LHHHMPQKKSEXHH-FGYAAKKASA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(N2C[C@@H](N)C[C@@H](N)C2)=C2NC(NC3=CC=C(NC(=O)C4=CC=C5C=CC=NC5=C4O)C=C3)=NC2=N1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IWVUSDQINBCVKA-OQQNJPJOSA-N CCN1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(=O)NC1=CC=C(NC2=NC(=NC(=N2)N2C[C@@H](N)C[C@@H](N)C2)N2C[C@@H](N)C[C@@H](N)C2)C=C1 spark 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VOOKAOXDNKINJC-WNKDZCFJSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC(O)=C(NC(=O)C3=C(O)C=CC=C3)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DVYJXJUNXFMKLT-MESAYYPLSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC=C(NC(=O)C3=CN(C4CC4)C4=C(C=C(F)C(=C4)N4CCNCC4)C3=O)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LZHIQPKIGVPJDD-FXELSEDVSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(N2C[C@@H](N)C[C@@H](N)C2)=C(Cl)C(NC2=CC=C(NC(=O)C3=C(O)C4=C(C=CC=C4)C=C3)C=C2)=C1Cl spark 6.0 [] [] ['Alkaloids'] gram-negative +VEIFFLAZSICNBW-WAPCQROESA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC=C(NC(=O)C3=CC=C4C=CC=CC4=C3)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +HITYNAMGKQYZHZ-GEEKYZPCSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC(O)=C(NC(=O)C3=C(O)N=CC(Cl)=C3)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 5.5 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +DMLKIPNNHZMBNE-QGFMHUBQSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC=C(NC(=O)C3=CN=C4C=CC=CC4=C3O)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +RLTSFHQEHHUYEL-USTZCAOPSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC(Cl)=C(NC(=O)C3=CN=C4C=CC=CC4=C3O)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DTMJRVDQABBKRO-GEEKYZPCSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC(O)=C(NC(=O)C3=C(O)C=CC=N3)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BBWMRQRZFHKBGL-WNKDZCFJSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC(O)=C(NC(=O)C3=C(O)C=CC(Cl)=C3)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CTAPGCSUFFGSSN-LTMNIPGUSA-N CC1COC2=C(N3CCNCC3)C(F)=CC3=C2N1C=C(C(=O)NC1=CC=C(NC2=NC(=NC(=N2)N2C[C@@H](N)C[C@@H](N)C2)N2C[C@@H](N)C[C@@H](N)C2)C=C1)C3=O spark 5.0 [] [] ['Alkaloids'] gram-negative +OAVXXUHRJOVFMT-FXELSEDVSA-N CCN1C=C(C(=O)NC2=CC=C(NC3=NC(=NC(=N3)N3C[C@@H](N)C[C@@H](N)C3)N3C[C@@H](N)C[C@@H](N)C3)C=C2)C(=O)C2=C1N=C(C)C=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +DKWADOKXOUYSQR-COPRSSIGSA-N CCN1C=C(C(=O)NC2=CC=C(NC3=NC(=NC(=N3)N3C[C@@H](N)C[C@@H](N)C3)N3C[C@@H](N)C[C@@H](N)C3)C=C2)C(=O)C2=C1N=C(N=C2)N1CCNCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FPXPRHJZKCXLAE-MESAYYPLSA-N CCN1C=C(C(=O)NC2=CC=C(NC3=NC(=NC(=N3)N3C[C@@H](N)C[C@@H](N)C3)N3C[C@@H](N)C[C@@H](N)C3)C=C2)C(=O)C2=C1C=C(N1CCNCC1)C(F)=C2 spark 6.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +IADVJEPFBAYWDD-MESAYYPLSA-N N[C@H]1C[C@@H](N)CN(C1)C1=CC(=NC(NC2=CC=C(NC(=O)C3=C(O)C4=C(C=CC=C4)C=C3)C=C2)=C1)N1C[C@@H](N)C[C@@H](N)C1 spark 6.0 [] [] [] gram-negative +ACMFPDORFNFTCF-MESAYYPLSA-N N[C@H]1C[C@@H](N)CN(C1)C1=CC(NC2=CC=C(NC(=O)C3=C(O)C4=C(C=CC=C4)C=C3)C=C2)=CC(=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 6.0 [] [] [] gram-negative +RDXQFAJPUUJNLE-COPRSSIGSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC=C(NC(=O)C3=C(O)C4=C(C=CC=C4)C=C3)C=C2)=C1)N1C[C@@H](N)C[C@@H](N)C1 spark 6.0 [] [] [] gram-negative +QKZRBSZUWAVUIC-FXELSEDVSA-N N[C@H]1C[C@@H](N)CN(C1)C1=CC(NC2=CC=C(NC(=O)C3=CN=C4C=CC=CC4=C3O)C=C2)=CC(=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +JDABGYYIPWZPJM-UOZOJKDQSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(N2C[C@@H](N)C[C@@H](N)C2)=C(Cl)C(NC2=CC=C(NC(=O)C3=CN(C4CC4)C4C=C(N5CCNCC5)C(F)=CC4C3=O)C=C2)=C1Cl spark 5.0 [] [] ['Alkaloids'] gram-negative +YOFVXIZTTAUVDI-BGDIREAQSA-N CN(C)C1=CC=C(\C=C2/SC(N(NC(=O)C3=CC=C(C=C3)N3C(=O)C4=CC=CC=C4N=C3C3=CC=C(C)C=C3)C2=O)C2=CC=C(O)C=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DBBZDCLWUNQFFT-NVMPUMLXSA-N CC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C=C1)C(=O)NN1C(S\C(=C/C2=CC=CC(=C2)[N+]([O-])=O)C1=O)C1=CC=C(O)C=C1 spark 5.0 gram-negative +AYTRVVVWVIRJHP-NHYZDEDTSA-N COC1=CC(\C=C2/SC(N(NC(=O)C3=CC=C(C=C3)N3C(=O)C4=CC=CC=C4N=C3C3=CC=C(C)C=C3)C2=O)C2=CC=C(O)C=C2)=CC(OC)=C1OC spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GEKDYTCCQIHNPM-XSVYLIDLSA-N COC1=CC=C(\C=C2/SC(N(NC(=O)C3=CC=C(C=C3)N3C(=O)C4=CC=CC=C4N=C3C3=CC=C(C)C=C3)C2=O)C2=CC=C(O)C=C2)C=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WLAVGEOYIIRNDD-ZXSNDDASSA-N COC1=CC=C(\C=C2/SC(N(NC(=O)C3=CC=C(C=C3)N3C(=O)C4=CC=CC=C4N=C3C3=CC=C(C)C=C3)C2=O)C2=CC=C(O)C=C2)C(O)=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IURGVBZTNQFOTD-NVMPUMLXSA-N CC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C=C1)C(=O)NN1C(S\C(=C/C2=CC=C(F)C=C2)C1=O)C1=CC=C(O)C=C1 spark 3.0 [] [] [] gram-negative +FBAGIJUZYMELFQ-HWIUFGAZSA-N CC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C=C1)C(=O)NN1C(S\C(=C/C2=C(Cl)C=CC=C2Cl)C1=O)C1=CC=C(O)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LMEFKPWDJJBSEY-SNCSUOKWSA-N CC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C=C1)C(=O)NN1C(S\C(=C/C2=CC=CC=C2)C1=O)C1=CC=C(O)C=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NPRUQCBEJZBDHC-NVMPUMLXSA-N CC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C=C1)C(=O)NN1C(S\C(=C/C2=CC=CC=C2Cl)C1=O)C1=CC=C(O)C=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RTITZQPKGBWLKE-NVMPUMLXSA-N CC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C=C1)C(=O)NN1C(S\C(=C/C2=CC=C(O)C=C2)C1=O)C1=CC=C(O)C=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RZSIKCJQUWMTDX-NVMPUMLXSA-N CC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C=C1)C(=O)NN1C(S\C(=C/C2=CC=C(Cl)C=C2)C1=O)C1=CC=C(O)C=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RTEPVMHZZHCCHX-XSVYLIDLSA-N COC1=CC=CC=C1\C=C1/SC(N(NC(=O)C2=CC=C(C=C2)N2C(=O)C3=CC=CC=C3N=C2C2=CC=C(C)C=C2)C1=O)C1=CC=C(O)C=C1 spark 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NASRTULLZJHRMO-HWIUFGAZSA-N CC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C=C1)C(=O)NN1C(S\C(=C/C2=CC(Br)=CC=C2O)C1=O)C1=CC=C(O)C=C1 spark 3.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IYPDWGMLKGVZCL-IBTHDSTKSA-N CC1=CC=C(C=C1)C1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C=C1)C(=O)NN1C(S\C(=C/C2=CC=C3C=CC=CC3=C2O)C1=O)C1=CC=C(O)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +DICCLSJVUUZFCL-HLYWKEMXSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[N+]3(C)CCCCC3)[C@]12C)OC(=O)C[N+]1(C)CCCCC1)OC(=O)C[N+]1(C)CCCCC1 spark 3.0 gram-negative +UZIOXSDLDOKDLP-QIXZANHSSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)CN)[C@]12C)OC(=O)CN spark 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +PYHRGCLOPLNRQN-YXKGFGPJSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[N+]1=CC=C(C=C1)N(C)C spark 4.0 gram-negative +CYQDVZMUOHHAFL-RMXYKXGFSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CN spark 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +GTUVGDJNDALWGN-VHIKQKEASA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[N+]3=CC=C(C=C3)N(C)C)[C@]12C)OC(=O)C[N+]1=CC=C(C=C1)N(C)C)OC(=O)C[N+]1=CC=C(C=C1)N(C)C spark 3.0 gram-negative +VSNSAUKZDRZZSP-ADJDFHAOSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[N+]1=CC=C(C=C1)N(C)C)OC(=O)C[N+]1=CC=C(C=C1)N(C)C spark 4.0 gram-negative +MKDOPNADXYWCEA-SIBXKETCSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[N+]3=CC=CC=C3)[C@]12C)OC(=O)C[N+]1=CC=CC=C1 spark 4.0 gram-negative +HROWWHFJCLDRMK-XKPZVJNFSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)CN)[C@]12C)OC(=O)CN)OC(=O)CN spark 5.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +KIQFCSJUVIRKGV-BFUUANRESA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[N+]1=CC=CC=C1)OC(=O)C[N+]1=CC=CC=C1 spark 4.0 gram-negative +CKDPJSAQYGTVFK-WCLVQGQUSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[N+]1(C)CCCCC1 spark 4.0 gram-negative +AKDWWKPXDIHEKC-DFFMOFNQSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[N+]3=CC=CC=C3)[C@]12C)OC(=O)C[N+]1=CC=CC=C1)OC(=O)C[N+]1=CC=CC=C1 spark 3.0 gram-negative +IRQLFGYNGXNANS-ZBABTTBJSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[N+](C)(C)C)[C@]12C)OC(=O)C[N+](C)(C)C)OC(=O)C[N+](C)(C)C spark 3.0 gram-negative +BZHOLDRQEJURST-UVLNIEBQSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[N+]3=CC=C(C=C3)N(C)C)[C@]12C)OC(=O)C[N+]1=CC=C(C=C1)N(C)C spark 4.0 gram-negative +LEBDPZUTEIYWTI-NNYLLZQASA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[N+]3(C)CCCCC3)[C@]12C)OC(=O)C[N+]1(C)CCCCC1 spark 3.0 gram-negative +NCXVOPSIQFXVHF-OHXQTCJCSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C[N+](C)(C)C)[C@]12C)OC(=O)C[N+](C)(C)C spark 4.0 gram-negative +IHLSSAWWFBADKZ-QDCJQDIDSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[N+]1(C)CCCCC1)OC(=O)C[N+]1(C)CCCCC1 spark 4.0 gram-negative +QRZOBXIUDRBLKR-HCNVZYGOSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[N+](C)(C)C)OC(=O)C[N+](C)(C)C spark 4.0 gram-negative +CBGQNVJDUISTNV-VWAJUCNNSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CN)OC(=O)CN spark 4.0 ['Cholane steroids'] ['Steroids'] ['Terpenoids'] gram-negative +LGMFOWMQZIMPCH-PSHFJSLNSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[N+]1=CC=CC=C1 spark 4.0 gram-negative +FYSVTQVRDDQNCL-WJTFPOEJSA-N COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[N+](C)(C)C spark 4.0 gram-negative +RGXGTJHABGJOGR-UCYWEUSVSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O spark 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MERNNWPDRBTBFO-JSVNEKCXSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSC1=CC=C2C=C3C=CC=[N+]3[B-](F)(F)N12)C(O)=O spark 4.0 gram-negative +URPMIIKZERZBNI-LQVNOOSUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IZWNLRARWLYTGR-YJTSOOMISA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LWSMFFQBECZXRN-XGXBRMGCSA-N CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCNC(=N)N(C)C)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NAPIUHSDJWJXOC-FUQZVBGUSA-N CCC(C)C(N)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NC(CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZLNLIPQLJLGEIE-VBWDYXPFSA-N CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCN\C(N)=N/[N+]([O-])=O)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(O)=O spark 5.0 gram-negative +YOOMPPJBHMNMEF-XGXBRMGCSA-N CCC(C)C(NC(=O)C(CCCNC(=N)N(C)C)NC(=O)C(N)CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DWUUXMLPWIUYNH-KQYWTDHVSA-N CCC(C)C(NC(=O)C(CCCNC(=N)N(C)C)NC(=O)C(N)CCCNC(=N)N(C)C)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(O)=O spark 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BQTZYGHJQKGXDP-IJYIWTFMSA-N CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KSMJMSHAVLIGIV-BNLKQQLGSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WHKVCHFRXNMUPM-HFUIECRZSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CS)C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QDBZPGXWKFOZOG-MBZPSOJASA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O spark 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NTHKIACDXUEPQF-IFQLLNRESA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YJZBPVJOANGYDX-XZZAGPFISA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC1=CC=C2C=C3C=CC=[N+]3[B-](F)(F)N12)C(O)=O spark 6.0 gram-negative +MFORVOGRZMNSCJ-JNTZDIDCSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PLMVWCBOEUHAPO-YPZMLYFCSA-N CC[C@H](C)C(NC(=O)CN(CCCNC(N)=N)C(=O)CNCCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(O)=O spark 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MUNNETXORGQYNF-IMAGJOFDSA-N CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)N1CCC[C@H]1C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KZHIDSPLGCCQFY-QSJTXLMISA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC1=CC=C2C=C3C=CC=[N+]3[B-](F)(F)N12)C(O)=O spark 5.0 gram-negative +OUFNMRYBHCWJMJ-NADYWTEPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSC1=CC=C2C=C3C=CC=[N+]3[B-](F)(F)N12)C(O)=O spark 6.0 gram-negative +NZIMZPDVAOLQFG-UHFFFAOYSA-N CC(=O)C1=CC(C(C)=O)=C(OC(=O)C2=CC=C(Cl)C=C2)C=C1OC(=O)C1=CC=C(Cl)C=C1 spark 4.0 [] [] [] gram-negative +RTSODWNGQWDWEZ-PHEQNACWSA-N COC1=CC(\C=C\C(=O)C2=C(OC)C=C(OC)C(=C2)C(=O)\C=C\C2=CC(OC)=CC=C2)=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VZEKNZTZZWWBFK-HTQZYQBOSA-N CN(CC(O)=O)N(C)C(=O)C[C@H](N)C[C@@H](O)CN spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +TYKMUXPQBUPVIV-BWZBUEFSSA-N CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)[C@H](N)CO spark 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HMHIIYYNXWICNZ-VXGBXAGGSA-N CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CNCCCNC(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GPYIUKDIYRBIJR-WATHFIQWSA-N CN(CC(O)=O)NC(=O)C[C@H](N)[C@H](O)[C@@H](O)CN spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +SIHGQTAKPQCWNR-NKWVEPMBSA-N CN(CC(O)=O)NC(=O)C[C@H](N)C[C@H](F)CN spark 3.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZBALAFIAVMIDQY-PHDIDXHHSA-N NC[C@H](O)C[C@@H](N)CC(=O)NNCC(O)=O spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FNXFJUOOAZHTFL-UHFFFAOYSA-N CN(C)CCNC(=O)C(CN)(CC1=CC2=CC=CC=C2C=C1)CC1=CC=C2C=CC=CC2=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +QSKDCDXNVDSXTJ-UHFFFAOYSA-N CN1CCN(CC1)C(=O)C(CN)(CC1=CC=C(C=C1)C(F)(F)F)CC1=CC=C(C=C1)C(F)(F)F spark 4.0 [] [] ['Alkaloids'] gram-negative +FXTFNKKEUSXQQA-UHFFFAOYSA-N CN1CCN(CC1)C(=O)C(CN)(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=C(C=C1)C(C)(C)C spark 5.0 [] [] ['Alkaloids'] gram-negative +SZKYSLMCLAOCLE-UHFFFAOYSA-N CN1CCN(CC1)C(=O)C(CN)(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ZOSLLLKFQJEPRK-UHFFFAOYSA-N NCCNC(=O)C(CN)(CC1=CC2=CC=CC=C2C=C1)CC1=CC=C2C=CC=CC2=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +FZMQLLQKBXBGKW-UHFFFAOYSA-N CC(C)(C)C1=CC=C(CC(CN)(CC2=CC=C(C=C2)C(C)(C)C)C(=O)NCCN)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JVOZATDVXUSPKC-UHFFFAOYSA-N NCCNC(=O)C(CN)(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ALZRNKYUESVGGJ-UHFFFAOYSA-N CN(C)CCNC(=O)C(CN)(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=C(C=C1)C(C)(C)C spark 5.0 [] [] ['Alkaloids'] gram-negative +WJZDIPVFXFOKAD-UHFFFAOYSA-N CN(C)CCNC(=O)C(CN)(CC1=CC=C(C=C1)C(F)(F)F)CC1=CC=C(C=C1)C(F)(F)F spark 5.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +GSZCLKHYJBMCHT-UHFFFAOYSA-N CN(C)CCNC(=O)C(CN)(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +OEQPLOLNYDYFAD-UHFFFAOYSA-N CN1CCN(CC1)C(=O)C(CN)(CC1=CC2=CC=CC=C2C=C1)CC1=CC=C2C=CC=CC2=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FXHOKTWISZVYNG-UHFFFAOYSA-N CN(C)CCN1CCN(CC1)C(=O)C(CN)(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=C(C=C1)C(C)(C)C spark 5.0 [] [] ['Alkaloids'] gram-negative +QPBRWBZMCPNEFM-UHFFFAOYSA-N CN(C)CCN1CCN(CC1)C(=O)C(CN)(CC1=CC2=CC=CC=C2C=C1)CC1=CC=C2C=CC=CC2=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YQMSMHNKRGSCAM-UHFFFAOYSA-N CN(C)CCN1CCN(CC1)C(=O)C(CN)(CC1=CC=C(C=C1)C(F)(F)F)CC1=CC=C(C=C1)C(F)(F)F spark 4.0 [] [] ['Alkaloids'] gram-negative +AUOOHFUHUACQBC-UHFFFAOYSA-N CN(C)CCN1CCN(CC1)C(=O)C(CN)(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +XOMNWXWMBSQXJA-VVPCINPTSA-N N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2N)[C@H](O)[C@H]1O spark 3.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +GXBQIDXPHKYBSC-UHFFFAOYSA-N COC1=C2C(CCCCCCCC(C)OC2=O)=CC(OC(C)=O)=C1 spark 4.0 [] ['Macrolides'] ['Polyketides'] gram-negative +OZXRHWAXCRAAFL-UHFFFAOYSA-N CC1CCC(=O)CCCCC2=C(C(O)=CC(O)=C2)C(=O)O1 spark 4.0 ['Zearalenones'] ['Macrolides'] ['Polyketides'] gram-negative +KRKFGLNLCYZRMA-HKWRFOASSA-N N\C(S)=N/N=C(/C1=NC=CC=C1)C12CC3CC(CC(C3)C1)C2 spark 3.0 [] [] ['Alkaloids'] gram-negative +HSXLNDYJUCQYJO-QNGOZBTKSA-N N\N=C(/S)N\N=C(\C1=NC=CC=C1)C12CC3CC(CC(C3)C1)C2 spark 3.0 [] [] ['Alkaloids'] gram-negative +IULKBIKCJMRMDW-UHFFFAOYSA-N OC(COC1=CC(=O)OC2=CC=CC=C12)CN1CCN(CC1)C1=CC=CC=C1F spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +XHCMPXCFFWSJLI-UHFFFAOYSA-N NNC(=O)CNC(=O)C1=CC(=CC=C1)C(F)(F)F spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +YOGCVFSFLCDARP-UHFFFAOYSA-N CC1=CC=C2N=C(SC2=C1)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WUBIJSKYXHYREU-UHFFFAOYSA-N NNC(=O)CNC(=O)C1=C(C=CC=C1)C(F)(F)F spark 4.0 [] [] ['Alkaloids'] gram-negative +YHORBRLHLYGKSE-UHFFFAOYSA-N CC1=CC=C2N=C(SC2=C1)C1=CC=C(NC(=O)C2=CC=C(Cl)C=C2)C=C1 spark 4.0 [] [] [] gram-negative +MAEKEIDRTKCWES-UHFFFAOYSA-N NNC(=O)CNC(=O)C1=CC2=CC=CC=C2C=C1N spark 4.0 [] [] [] gram-negative +GZRANAZDMYSNIZ-UHFFFAOYSA-N ClC1=CC=C(C=C1Cl)C1=NOC(=C1)C(=O)CSC1=NC(=CC=N1)C1=CC=CS1 spark 4.0 [] [] ['Alkaloids'] gram-negative +CNEKEGCBFMSVFN-UHFFFAOYSA-N COC1=CC=CC(OC)=C1C(=O)NCC(=O)NN spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +SMWQYEIUQZLZKS-UHFFFAOYSA-N COC1=C(F)C(F)=C(C=C1F)C(=O)NCC(=O)NN spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +QSEIUMVWJJWZJP-ZSWJKXSBSA-N C[C@@H](CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1CCC=C2COC(C)=O)CC(O)=O spark 3.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +FVXAJZRADGVLQM-JQZTVVIASA-N C[C@@H](CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1CCC=C2CO)CC(O)=O spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +MQURHDDZDFMBHR-LXIJGPRFSA-N C[C@@H](O)[C@@H]1[C@H]2SC(COC(=O)C3=CN(CCF)C4=C(C=C(F)C(N5CCN(C)CC5)=C4F)C3=O)=C(N2C1=O)C(O)=O spark 7.0 [] [] ['Alkaloids'] gram-negative +XFAZJCYOKHXKFM-UHFFFAOYSA-N CC(=O)C1=CC=C(NC(=O)C2=CC(Br)=C(Br)N2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FEDQNQUPWYROHW-CYBMUJFWSA-N OC(=O)[C@H]1CCCN1C(=O)C1=CC=C(NC(=O)C2=CC(Br)=C(Br)N2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +XVUXQMDIWFXDKH-CQSZACIVSA-N COC(=O)[C@H]1CCCN1C(=O)C1=CC=C(NC(=O)C2=CC(Br)=C(Br)N2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +OIJHVOVKJXSWAD-UHFFFAOYSA-N OC(=O)C1CCCN(C1)C1=CC=C(NC(=O)C2=CC(Br)=C(Br)N2)C=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XWWZSKSFFYBLAN-UHFFFAOYSA-N OC(=O)C(=O)NC1=CC=C(NC(=O)C2=CC3=C(N2)C=CC=C3)C=C1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QMUIGEGKLVOJGN-UHFFFAOYSA-N OC(=O)CC(=O)NC1=CC=C(NC(=O)C2=CC(Br)=C(Br)N2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +TUXCPGXDTVELQJ-UHFFFAOYSA-N OC(=O)C(=O)NC1=CC=C(NC(=O)C2=CC(Br)=C(Br)N2)C=C1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +WMBLXKZEGFJMRR-UHFFFAOYSA-N COC(=O)CC(=O)NC1=CC=C(NC(=O)C2=CC(Br)=C(Br)N2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +JMFQLDQAJGFEDR-UHFFFAOYSA-N NC(=N)NCCC1=CC=C(OCC2=CC(COC3=CC=C(CCNC(N)=N)C=C3)=C(COC3=CC=C(CCNC(N)=N)C=C3)C=C2COC2=CC=C(CCNC(N)=N)C=C2)C=C1 spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +XGBNSMWTLAIDQT-UHFFFAOYSA-N NC(=N)NCCC1=CC=C(OCC2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +PMTNBARLDZYSCH-UHFFFAOYSA-N NC(=N)NCCC1=CC=C(OCC2=CC(COC3=CC=C(CCNC(N)=N)C=C3)=CC(COC3=CC=C(CCNC(N)=N)C=C3)=C2)C=C1 spark 6.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +JRBBXPQWCVQSQQ-UHFFFAOYSA-N NC(=N)NCCC1=CC=C(OCC2=CC(COC3=CC=C(CCNC(N)=N)C=C3)=CC=C2)C=C1 spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +OLKNSEWGNDEXOF-UHFFFAOYSA-N NC(=N)NCCC1=CC=C(OCC2=CC=C(COC3=CC=C(CCNC(N)=N)C=C3)C=C2)C=C1 spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +XMVIECKNWPLRIE-UHFFFAOYSA-N NC(=N)NCCC1=CC=C(OCC2=C(COC3=CC=C(CCNC(N)=N)C=C3)C(COC3=CC=C(CCNC(N)=N)C=C3)=C(COC3=CC=C(CCNC(N)=N)C=C3)C(COC3=CC=C(CCNC(N)=N)C=C3)=C2COC2=CC=C(CCNC(N)=N)C=C2)C=C1 spark 5.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +MKXNDMLHYJBTHD-UHFFFAOYSA-N NC(=N)NCCC1=CC=C(OCC2=C(COC3=CC=C(CCNC(N)=N)C=C3)C=CC=C2)C=C1 spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +MLIXTGRWQUJPCV-UHFFFAOYSA-N CC(=O)OC1=CC2=C(C(OC(C)=O)=C1)C(=O)C1=CC=CC(OC(C)=O)=C1O2 spark 4.0 ['Plant xanthones'] ['Xanthones'] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-negative +NQOZHPHOLOTREJ-UHFFFAOYSA-N CC(=O)OC1=CC=C2OC3=C(C(OC(C)=O)=CC(OC(C)=O)=C3)C(=O)C2=C1 spark 4.0 [] ['Xanthones'] ['Polyketides'] gram-negative +QNWNGELPPXWVDV-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C2C=C(Cl)N=C3C2=CC=CO2)C=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +WMLVUYIKMLRERQ-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C(C=CC=C23)C2=CC=CO2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WAHNMRZJGYPUDS-UHFFFAOYSA-N COC1=CC=C(CN2C=CC3=C(C=C(Cl)N=C23)C2=CC=CO2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +IMQBIAUWWSREHE-UHFFFAOYSA-N COC1=CC=C(CN2C=CC3=C(C=CC=C23)C2=CC=CO2)C=C1 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SGMKFIGFKAAEFO-UHFFFAOYSA-N COC1=CC=C(CN2C=CC3=C(N=C(Cl)C=C23)C2=CC=CO2)C=C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HCPMFUQVMOGNBJ-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C(C=C(Cl)N=C23)C2=CC=CO2)C=C1 spark 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +VXYRRTDJCCPKFC-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C2C=CN=C3C2=CC=CO2)C=C1 spark 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +XIXJNBIIYYLDDV-UHFFFAOYSA-N COC1=CC=C(CN2C=CC3=C(C=CN=C23)C2=CC=CO2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KKSUIBLKFCYMQT-UHFFFAOYSA-N COC1=CC=C(CN2C=CC3=C(N=CC=C23)C2=CC=CO2)C=C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MXMPLLCAJYNKDG-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C(C=CN=C23)C2=CC=CO2)C=C1 spark 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +ROEMIUSYSZDAFU-UHFFFAOYSA-N CCOC1=CC=C(NC(=O)CSC2=NN=C(N2N)C2=CC(F)=C(Cl)C=C2Cl)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +KUPYVLAVUMNGCH-UHFFFAOYSA-N NN1C(SCC(=O)NC2=CC=C(Cl)C=C2Cl)=NN=C1C1=CC(F)=C(Cl)C=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +YBKIVFPOENTBJP-UHFFFAOYSA-N NN1C(SCC(=O)NC2=CC=CC(Cl)=C2Cl)=NN=C1C1=CC(F)=C(Cl)C=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +WPYXZRBDXHLHCB-UHFFFAOYSA-N CC1=CC=CC(C)=C1NC(=O)CSC1=NN=C(N1N)C1=CC(F)=C(Cl)C=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +RFTPRLBFEIWFGI-UHFFFAOYSA-N CCC1=C(Cl)C2=C(N=C(SC3=CC4=C(NC=C(C(O)=O)C4=O)C=C3)N=C2N1)N1CCC(N)C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +YWEFDLYIQPHNAC-UHFFFAOYSA-N CCNC(=O)NC1CN(C1)C1=C2C(Cl)=C(CC)NC2=NC(SC2=CC3=NC=CN=C3N=C2)=N1 spark 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +OPYPWMGWBUCOSQ-OAYCLEPESA-N CC(O)(CO)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1 spark 4.0 ['Miscellaneous meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +SHILEFLYPHLBOU-RMCFOPOPSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCC1=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N1 spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +OHMXYDRHNJLKME-UHFFFAOYSA-N CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12)C(=O)OCC1=CN(CC(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(O)=O)N=N1 spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +XFDXCAANXRNGPK-SWNIHULBSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +RQZNRAOWYSDRFQ-MPNLOGCXSA-N CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +YQIYWNFSQUQJJJ-GEYTZNOHSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCC1=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N1 spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +AGZOWGVRAWUJCE-DRXTYDCDSA-N CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCC1=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N1 spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +PAESFBUTJKNWGG-KNXTVNTCSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +XPUDGTCQUMCKDZ-WXKMFFSESA-N CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O spark 4.0 [] [] ['Amino acids and Peptides', 'Terpenoids'] gram-negative +GKNSMGFXTBNLAT-HKSIVZNOSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCC1=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N1 spark 5.0 [] [] ['Terpenoids'] gram-negative +HDQFKIDCURIPDP-XWFFDOBSSA-N CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCC1=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N1 spark 5.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +WOJJANXULMTKGM-IZBHSKQKSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O spark 4.0 [] [] ['Terpenoids'] gram-negative +IQGCSTJXUIJZHC-ZILJFOPMSA-N CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O spark 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +MKBHPOXQTHFKHL-WKQKFSRPSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCC1=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N1 spark 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +IWBWJVGVGHTIGH-FPZFPUCXSA-N CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCC1=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N1 spark 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +NHWWMMASEXHTBB-SAOMSNCXSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O spark 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +VZCLQTCVIOJGNM-JFVDMQRXSA-N CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O spark 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +YLNPUFQJPHQWQJ-PQGFNBMLSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCC1=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N1 spark 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +OCFRNTFAFORISQ-TVHFSOMRSA-N CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCC1=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N1 spark 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +ODKSFYDXXFIFQN-BYPYZUCNSA-N N[C@@H](CCCNC(N)=N)C(O)=O spark 3.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OMLWNBVRVJYMBQ-YUMQZZPRSA-N N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +XPSGESXVBSQZPL-SRVKXCTJSA-N N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RMSDLIVVDARAQX-HVTWWXFQSA-N N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +JWDOHVSTMORFKO-ALERXTORSA-N N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ARBPTPCRPIOTCS-ZEADKZMPSA-N CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O spark 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +BJWNULZXQVIIGV-HVKGYLICSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC6=CN(CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)N=N6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O spark 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +QMLFDVNRNHYZSK-UHFFFAOYSA-N CC(=O)N1N=C(CC1C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(Cl)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +WYIIBWKCYNUYQI-UHFFFAOYSA-N CC(=O)N1N=C(CC1C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(F)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +DSDONZONOKKAKB-UHFFFAOYSA-N CC(=O)N1N=C(CC1C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(Br)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZGXFEFXLCWAINN-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=NN(C(C1)C1=CC2=CC=CC=C2N=C1N1CCOCC1)C(C)=O spark 4.0 [] [] ['Alkaloids'] gram-negative +PDAJQXVVQRTSGR-UHFFFAOYSA-N ClC1=CC=C(C=C1)C1=NN(C=O)C(C1)C1=CC2=CC=CC=C2N=C1N1CCOCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +HEKONDXBBCEWJU-UHFFFAOYSA-N FC1=CC=C(C=C1)C1=NN(C=O)C(C1)C1=CC2=CC=CC=C2N=C1N1CCOCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +GDEOXUARCPVZPW-UHFFFAOYSA-N BrC1=CC=C(C=C1)C1=NN(C=O)C(C1)C1=CC2=CC=CC=C2N=C1N1CCOCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LRKVLUBXMIBEHR-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=NN(C=O)C(C1)C1=CC2=CC=CC=C2N=C1N1CCOCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +QCXVZLLAZPJKPA-UHFFFAOYSA-N FC1=CC=C(C=C1)N1N=C(CC1C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(Cl)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +JBHZWIYJQSTJPD-UHFFFAOYSA-N FC1=CC=C(C=C1)N1N=C(CC1C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(F)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +GWWRSKMCXXUGLB-UHFFFAOYSA-N FC1=CC=C(C=C1)N1N=C(CC1C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(Br)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +IIJUDPCKIGKIRL-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=NN(C(C1)C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(F)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +OBADSWZRERRQAI-UHFFFAOYSA-N NC(=S)N1N=C(CC1C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(Cl)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +NXVCJDBDYMKPAR-UHFFFAOYSA-N NC(=S)N1N=C(CC1C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(F)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +NTDLSLONHBZTPK-UHFFFAOYSA-N NC(=S)N1N=C(CC1C1=CC2=CC=CC=C2N=C1N1CCOCC1)C1=CC=C(Br)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +JDBXUIMLGZDLFJ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=NN(C(C1)C1=CC2=CC=CC=C2N=C1N1CCOCC1)C(N)=S spark 4.0 [] [] ['Alkaloids'] gram-negative +OXDGJHZVDJQJCC-UHFFFAOYSA-N CN(O)C(=O)CCCP(O)(O)=O spark 6.0 [] [] [] gram-negative +HRVAZZLZVPKODL-UHFFFAOYSA-N CN(O)C(=O)CC(CP(O)(O)=O)C1=CC(Cl)=C(Cl)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FWCPRMVLUHPTMF-UHFFFAOYSA-N CN(O)C(=O)CC(CCCCC1=CC=CC=C1)CP(O)(O)=O spark 4.0 [] [] [] gram-negative +JUYNHKHBYDOVCS-UHFFFAOYSA-N CN(O)C(=O)CC(CCC1=CC=CC=C1)CP(O)(O)=O spark 4.0 [] [] [] gram-negative +FUUNYIMDYZYQKS-UHFFFAOYSA-N CN(O)C(=O)CC(CP(O)(O)=O)C1=CC=C(Cl)C=C1 spark 4.0 [] [] [] gram-negative +WSGLUPNSGLKEIM-UHFFFAOYSA-N CN(O)C(=O)CC(CP(O)(O)=O)C1=CC=C(C)C=C1 spark 4.0 [] [] [] gram-negative +RGWBBKVQKPJVGW-UHFFFAOYSA-N CN(O)C(=O)CC(CP(O)(O)=O)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +YKRNADVNYIPUET-UHFFFAOYSA-N CN(O)C(=O)CC(CCCC1=CC=CC=C1)CP(O)(O)=O spark 4.0 [] [] [] gram-negative +RQUWSSXFXFXTIP-UHFFFAOYSA-N COC1=CC=C(C=C1)C(CC(=O)N(C)O)CP(O)(O)=O spark 4.0 [] [] [] gram-negative +RGAVPBJQWJXKGL-NSHDSACASA-N CSCC[C@H](NC1=CC(=O)C=C(C1=O)C(C)(C)C)C(O)=O spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +MQYNKYIWPRPGOK-UHFFFAOYSA-N CC(C)(C)C1=CC(=O)C=C(NCC(O)=O)C1=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +AWXYJWTZGYWSGO-HYJZLSQFSA-N CSCC[C@H](NC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCC=C3C)C1=O)C(O)=O spark 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +OKZQDFQRLXLQDJ-LKRGWDPISA-N C[C@H](NC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCC=C3C)C1=O)C(O)=O spark 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +SDFHQCKOICTKRP-JTQLQIEISA-N CC(C)(C)C1=CC(=O)C(=CC1=O)N1CCC[C@H]1C(O)=O spark 4.0 [] [] ['Terpenoids'] gram-negative +VLRSXCFGTIYWJP-XIHILNEPSA-N CC(C)[C@@H](NC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCC=C3C)C1=O)C(O)=O spark 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +FULUIXHZJZIIJY-ZDUSSCGKSA-N CC(C)C[C@H](NC1=CC(=O)C=C(C1=O)C(C)(C)C)C(O)=O spark 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +XPQVFFNWPVCHRX-UHFFFAOYSA-N CC(C)(C)C1=CC(=O)C=C(NCCC(O)=O)C1=O spark 4.0 [] [] [] gram-negative +NNPBCETVNRJETO-ZETCQYMHSA-N C[C@H](NC1=CC(=O)C=C(C1=O)C(C)(C)C)C(O)=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +NCCTVAJNFXYWTM-UHFFFAOYSA-N CC(C)(C)C1=CC(=O)C=CC1=O spark 4.0 [] [] [] gram-negative +NBZKWCPDUIUKQT-NOGSXBFYSA-N C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=CC(=O)C=C(N[C@@H](CC2=CC3=C(N2)C=CC=C3)C(O)=O)C1=O spark 5.0 [] [] [] gram-negative +FNYUBVAHPFICCT-XQAWDPQXSA-N CC(C)C[C@H](NC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCC=C3C)C1=O)C(O)=O spark 6.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +OYQLSMCONATTQA-WMTHZFDFSA-N C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=CC(=O)C=C(NCCC(O)=O)C1=O spark 5.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +TZJMRBFLZQMJSP-RWOYJDQKSA-N C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=CC(=O)C(=CC1=O)N1CCC[C@H]1C(O)=O spark 4.0 ['Colensane and Clerodane diterpenoids', 'Drimane sesquiterpenoids'] ['Sesquiterpenoids', 'Diterpenoids'] ['Terpenoids'] gram-negative +BIDMVVDSZAKDOE-SFHVURJKSA-N CC(C)(C)C1=CC(=O)C=C(N[C@@H](CC2=CC3=C(N2)C=CC=C3)C(O)=O)C1=O spark 3.0 [] [] [] gram-negative +HWJAKGIZEGEZRJ-INIZCTEOSA-N CC(C)(C)C1=CC(=O)C=C(N[C@@H](CC2=CC=CC=C2)C(O)=O)C1=O spark 4.0 [] [] ['Polyketides'] gram-negative +CJLSKZJCBZPSME-GFCCVEGCSA-N CC(C)[C@@H](NC1=CC(=O)C=C(C1=O)C(C)(C)C)C(O)=O spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +AESFZJBBDYHNMU-KXDALXCXSA-N C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=CC(=O)C=C(N[C@@H](CC2=CC=CC=C2)C(O)=O)C1=O spark 5.0 [] [] ['Terpenoids'] gram-negative +YCCVUHQBFNGBOH-OVOQHVDUSA-N C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=CC(=O)C=C(NCC(O)=O)C1=O spark 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +ORVCCAWRDDVHSV-ACPIDWHBSA-N CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DIFLXKSINCYALS-MCFMYSCOSA-N CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GICDHIDFSMKMIS-GTUNDMBXSA-N CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZBKZLPOVMYFEQK-CSMWLYSUSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MTSQPBROZXBOCH-GUGDNXFRSA-N CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QPFPOGZQTNXSPE-VKTQGLPSSA-N CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VTASAJKGCLRKFE-PEGQFYQQSA-N CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HBLDVXLOTYZCBF-ZQHTZUFOSA-N CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QQAJQZZNJKWLDU-RWBRTIBKSA-N CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OIQDNKPVSBLHKO-QLYIOAIISA-N CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CHFYTZBHNBXXJC-LCFYXSPISA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +COJIZJQSULJDBH-SDQVLIMYSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O spark 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HEVWQXDGDHDZHD-PPRXPWPESA-N CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PJQFETHNBPREFO-IHHWIRSWSA-N CCCCO[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](OCCCC)[C@H](OCCCC)[C@H]2N)[C@@H]1O spark 4.0 [] [] ['Carbohydrates'] gram-negative +MGLNUFHGBIDJLB-NWLMTDSXSA-N CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12 spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +IDZDIJBVDDHIIM-MWZFGUNWSA-N CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +UZTVCYOWDJHTOU-QLFGBWBRSA-N CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12 spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +QLJSXEAEXPZDDV-YDBMMNQKSA-N CO[C@@H]1N(CC(O)=O)C(=O)C2=C1[C@@]1(C)[C@@H](C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@H]2OC)OC(C)=O spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +BIJAKZXAJWXIHK-GLJICWRDSA-N CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]12 spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +LXWMXTKOJPFGPW-NFXGRNOLSA-N C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C4[C@H](COC4=O)[C@@]3(C)[C@H](O)C[C@H]21 spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +XYZZDUHWDNYLFK-ZSSKLDDPSA-N COC1=CC(O)=C2C(=O)C3=C(O)[C@@H](O)[C@@](C)(O)C(O)=C3C(=O)C2=C1C1=C2C(=O)C3=C(O)C=C(OC)C(C4=C(OC)C=C(O)C5=C4C(=O)C4=C([C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]4O)C5=O)=C3C(=O)C2=CC(C)=C1O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HDXLYKBKJYLDPJ-ZSSKLDDPSA-N COC1=CC(O)=C2C(=O)C3=C(O)[C@@H](O)[C@@](C)(O)C(O)=C3C(=O)C2=C1C1=C2C(=O)C3=C(O)C(=C(OC)C=C3C(=O)C2=CC(C)=C1O)C1=C(OC)C=C(O)C2=C1C(=O)C1=C([C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +NUCGBBVISCVKBD-KJYXCJCISA-N CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)\C(C)=C\C1=O spark 4.0 [] [] [] gram-negative +MRXHMXOEMGFVQX-LMPOIIKSSA-N CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)C2CC2C1=O spark 4.0 [] [] [] gram-negative +JNWOGSPIKGEAAJ-DJHFWHLDSA-N C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)CC(N(CCOC2=CC=CC=C2)C(C)=O)C(=O)O1 spark 4.0 [] [] ['Polyketides'] gram-negative +ZFHCNQLDMLPQOL-UHFFFAOYSA-N NCCCCN(CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(O)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)C(=O)CNCC1=CC=CC=C1 spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +CPJKXKFZSJYBAW-UHFFFAOYSA-N NCCCCN1CC(=O)N(CCCCN)CC(=O)N(CC2=CC=CC=C2)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(CC2=CC=CC=C2)CC1=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +AJAQGORZCCCKGK-UHFFFAOYSA-N NCCCCN1CC(=O)N(CC2=CC=CC=C2)CC(=O)N(CC2=CC=CC=C2)CC(=O)N(CCCCN)CC(=O)N(CC2=CC=CC=C2)CC(=O)N(CC2=CC=CC=C2)CC1=O spark 3.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BEOCYCAPIVCCLX-UHFFFAOYSA-N O=C1CN(CC2=CC=CC=C2)C(=O)CN(CC2=CC=CC=C2)C(=O)CN(CC2=CC=CC=C2)C(=O)CN(CC2=CC=CC=C2)C(=O)CN(CC2=CC=CC=C2)C(=O)CN1CC1=CC=CC=C1 spark 3.0 [] ['Oligopeptides', 'Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +CKVOSMFISPFBRA-UHFFFAOYSA-N NCCCCNCC(=O)N(CCOCC1=CC=CC=C1)CC(=O)NCC(=O)N(CCCCN)CC(=O)N(CCOCC1=CC=CC=C1)CC(O)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +ZYTPYPXSZAAGSS-UHFFFAOYSA-N O=C1CN(CCOCC2=CC=CC=C2)C(=O)CN(CCOCC2=CC=CC=C2)C(=O)CN(CCOCC2=CC=CC=C2)C(=O)CN(CCOCC2=CC=CC=C2)C(=O)CN(CCOCC2=CC=CC=C2)C(=O)CN1CCOCC1=CC=CC=C1 spark 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BWYOYSNPGUWWIJ-UHFFFAOYSA-N NCCCCN(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(O)=O)CC1=CC=CC=C1)C(=O)CNCC1=CC=CC=C1 spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +OLMKULCZUABQTE-UHFFFAOYSA-N NCCCCN1CC(=O)N(CCOCC2=CC=CC=C2)CC(=O)N(CCOCC2=CC=CC=C2)CC(=O)N(CCCCN)CC(=O)N(CCOCC2=CC=CC=C2)CC(=O)N(CCOCC2=CC=CC=C2)CC1=O spark 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KEGQJOYNYZKUAS-UHFFFAOYSA-N NCCCCN1CC(=O)N(CCOCC2=CC=CC=C2)CC(=O)N(CCCCN)CC(=O)N(CCOCC2=CC=CC=C2)CC(=O)N(CCCCN)CC(=O)N(CCOCC2=CC=CC=C2)CC1=O spark 3.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GCEJUHBHSNIOGG-UHFFFAOYSA-N NCCCCN(CC(=O)N(CCOCC1=CC=CC=C1)CC(=O)N(CCOCC1=CC=CC=C1)CC(=O)N(CCCCN)CC(=O)N(CCOCC1=CC=CC=C1)CC(O)=O)C(=O)CNCCOCC1=CC=CC=C1 spark 3.0 [] [] ['Alkaloids'] gram-negative +VYYUABSBPNRLBV-UHFFFAOYSA-N NCCCCN1CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC1=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +FZPSPFFXUHPOHK-UHFFFAOYSA-N NCCCCNCC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(O)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GMFGJQGKGJFCPX-UHFFFAOYSA-N OC12CC3CC(C1)CC(C3)(C2)NC(=O)CCN1SC2=C(C=CC=C2)C1=O spark 3.0 [] [] ['Alkaloids'] gram-negative +MTPDDWDDMFGEEU-UHFFFAOYSA-N O=C(CCN1SC2=C(C=CC=C2)C1=O)NC12CC3CC(CC(C3)C1)C2 spark 3.0 [] [] [] gram-negative +KWWIQXSAESVAOP-UHFFFAOYSA-N CC12CC3(C)CC(O)(C1)CC(C2)(C3)NC(=O)CN1SC2=C(C=CC=C2)C1=O spark 3.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +VVPSCYANUUMHDP-UHFFFAOYSA-N CC12CC3CC(C)(C1)CC(C3)(C2)NC(=O)CN1SC2=C(C=CC=C2)C1=O spark 3.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +YECNUELCGRKODH-UHFFFAOYSA-N CC12CC3CC(C)(C1)CC(C3)(C2)NC(=O)CCN1SC2=C(C=CC=C2)C1=O spark 3.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +KLORHPCJGQECSK-UHFFFAOYSA-N CC12CC3(C)CC(O)(C1)CC(C2)(C3)NC(=O)CCN1SC2=C(C1=O)C(F)=CC=C2 spark 3.0 [] [] ['Alkaloids', 'Terpenoids'] gram-negative +YAFWPZIMAZZCDK-UHFFFAOYSA-N CC12CC3CC(C)(C1)CC(C3)(C2)NC(=O)CCN1SC2=C(C1=O)C(F)=CC=C2 spark 3.0 [] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +APWQEHXONFBVFY-UHFFFAOYSA-N FC1=CC=CC2=C1C(=O)N(CCC(=O)NNC(=O)C13CC4CC(CC(C4)C1)C3)S2 spark 3.0 [] [] ['Alkaloids'] gram-negative +UQJCHNSEYZBHFO-UHFFFAOYSA-N O=C(CCN1SC2=C(C=CC=C2)C1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2 spark 3.0 [] [] ['Alkaloids'] gram-negative +SXQUSVVYDTZILU-UHFFFAOYSA-N OC(=O)CCN1SC2=CC=CC=C2C1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +ARAGOMJLEFVMKN-UHFFFAOYSA-N FC1=CC=CC2=C1C(=O)N(CCC(=O)NC13CC4CC(CC(C4)C1)C3)S2 spark 3.0 [] [] ['Alkaloids'] gram-negative +IWFTYCRHLKJERM-UHFFFAOYSA-N COC(=O)C12CC3CC(CC(C3)(C1)NC(=O)CCN1SC3=C(C=CC=C3)C1=O)C2 spark 3.0 [] [] [] gram-negative +FPFRNGPZYACDCV-UHFFFAOYSA-N O=C(CN1SC2=C(C=CC=C2)C1=O)NNC(=O)C12CC3CC(CC(C3)C1)C2 spark 3.0 [] [] ['Alkaloids'] gram-negative +XDUWQXFKFYXFAD-UHFFFAOYSA-N COC(=O)C12CC3CC(CC(C3)(C1)NC(=O)CCN1SC3=C(C1=O)C(F)=CC=C3)C2 spark 3.0 [] [] ['Alkaloids'] gram-negative +ZYTBREURZGASBF-UHFFFAOYSA-N OC12CC3CC(C1)CC(C3)(C2)NC(=O)CCN1SC2=C(C1=O)C(F)=CC=C2 spark 3.0 [] [] ['Alkaloids'] gram-negative +QZQFSXCPKVZPDO-UHFFFAOYSA-N CC12CC3(C)CC(O)(C1)CC(C2)(C3)NC(=O)CCN1SC2=C(C=CC=C2)C1=O spark 3.0 [] [] ['Alkaloids', 'Terpenoids'] gram-negative +LZXMNZWXKWSYMY-UHFFFAOYSA-N CN(C)CCC(=O)C1=CC=C(Cl)C(Cl)=C1 spark 3.0 [] [] [] gram-negative +KFEAAVDNNHTWHD-UHFFFAOYSA-N O=C(CN1CC2=CC=CC=C2C1=O)NC12CC3CC(CC(C3)C1)C2 spark 3.0 [] [] ['Alkaloids'] gram-negative +YCDFPJJVFUVJJF-UHFFFAOYSA-N COC(=O)C12CC3CC(CC(N)(C3)C1)C2 spark 3.0 [] [] [] gram-negative +UJTPZISIAWDGFF-UHFFFAOYSA-N C=CS(=O)(=O)C1=CC=CC=C1 spark 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BECCUNGYVJUQCO-BJVFMSSPSA-N COC1=CC(O)=C2C(=O)[C@H]3[C@H](O)[C@@H](O)[C@@](C)(O)C[C@@H]3[C@@H](O)C2=C1O spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +CYLITUIHHYZDPV-XIKOKIGWSA-N COC1=CC(=O)C2=C(C(O)=C3C[C@](C)(O)[C@@H](CC3=C2O)OC(C)=O)C1=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +DVJQEKCWICUQJN-KSZLIROESA-N COC1=CC(=O)C2=C(C(O)=C3C[C@](C)(O)[C@H](OC(C)=O)[C@@H](O)C3=C2O)C1=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +RWVRONLNHLLXPN-UHFFFAOYSA-N COC1=CC(OC(C)=O)=C2C(=O)C3=C(C=C(C)C(O)=C3)C(=O)C2=C1OC(C)=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +VGHXDXKATCUDON-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C(OC(C)=O)=C3)C(=O)C2=C1O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YFFDTRDTDKEBTD-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C=C3)C(=O)C2=C1OC(C)=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ILZLWCFVHZUCLY-UHFFFAOYSA-N COC1=CC(OC(C)=O)=C2C(=O)C3=C(C=C(C)C(OC(C)=O)=C3)C(=O)C2=C1O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YIDYKOZHGKZOID-UHFFFAOYSA-N COC1=CC(OC(C)=O)=C2C(=O)C3=C(C=C(C)C(O)=C3)C(=O)C2=C1O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ORHOPRCDKRZBSX-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C(O)=C3)C(=O)C2=C1O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +LNMXRONIHUOFQM-HVRKRCABSA-N COC1=CC(O)=C2C(=O)[C@H]3C[C@@H](O)[C@@](C)(O)C[C@@H]3[C@@H](O)C2=C1O spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HXASFWLBCSXPEV-HCAPWNQLSA-N CO[C@@H]1[C@H]2C[C@](C)(O)[C@H](O)C[C@H]2C(=O)C2=C(O)C=C(OC)C(O)=C12 spark 7.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +IVJVOKCJFGMBTB-UHFFFAOYSA-N COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1)C2=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +FIRLXOHUQQAKCA-UHFFFAOYSA-N COC1=CC(OC(C)=O)=C2C(=O)C3=C(C=C(C)C(OC(C)=O)=C3)C(=O)C2=C1OC(C)=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HVCPDVLSJSEEQU-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C(OC(C)=O)=C3)C(=O)C2=C1OC(C)=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +SLRWHAFJOXBJHC-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C(O)=C3)C(=O)C2=C1OC(C)=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ZQNOLGRKZRDRQO-XHSDSOJGSA-N COC1=CC(=O)C2=C(C(O)=C3C[C@](C)(O)[C@H](O)[C@@H](O)C3=C2O)C1=O spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +NCLWGURXHFTQGF-HWPZZCPQSA-N COC1=CC(=O)C2=C(C(O)=C3C[C@](C)(O)[C@H](O)CC3=C2O)C1=O spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +QNFWEYHUDXOXHJ-WBMJQRKESA-N COC1=CC(=O)C2=C(C=C3C[C@](C)(O)[C@H](O)CC3=C2O)C1=O spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +NRHMPEJAWNKHLC-IMJJTQAJSA-N COC1=CC(=O)C2=C(C(O)=C3C[C@](C)(O)[C@H](O)[C@@H](O)C3=C2)C1=O spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YWGPUKPHIXOORI-ZDUSSCGKSA-N OCCO\C(S)=N\C[C@H]1CN(C(=O)O1)C1=CC=C(N2N=NC3=C2C=CC=C3)C(F)=C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LJGRWZMLXARQQT-KRWDZBQOSA-N CCN(CC)CC\N=C(/S)NC[C@H]1CN(C(=O)O1)C1=CC=C(N2N=NC3=C2C=CC=C3)C(F)=C1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XMYHIYNTUSZEBL-HNNXBMFYSA-N CN(C)CCO\C(S)=N\C[C@H]1CN(C(=O)O1)C1=CC=C(N2N=NC3=C2C=CC=C3)C(F)=C1 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JYIKNQVWKBUSNH-OGZDCFRISA-N CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KQXCDPHUUZMFML-FLSQILTGSA-N CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O spark 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XJBZLPUMHKZBLW-WFDZVADRSA-N CCCCCOC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C=C1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DFQUSLQYURJBIT-KGPSKUFKSA-N CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DQXPFAADCTZLNL-FXDJFZINSA-N CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CC(N)=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MRJATZJINFYHAX-UHFFFAOYSA-N CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)OC1=C(C(C)=CC(C)=C1)C(C)(C)CC(=O)N1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O spark 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HHAISDMSUXJRKB-UHFFFAOYSA-N COC1=CC2=CC(C3C(CC#N)=C(N)OC4=C3C(=O)OC3=C4C=C(C)C=C3)=C(OC3=CC=CC=C3)N=C2C=C1 spark 3.0 gram-negative +IXGRRGYQCTVXML-UHFFFAOYSA-N CC1=CC2=C(OC(=O)C3=C2OC(N)=C(CC#N)C3C2=C(OC3=CC=C(Cl)C=C3)N=C3C=CC=CC3=C2)C=C1 spark 4.0 gram-negative +HFLOJGXNGHFESY-UHFFFAOYSA-N COC1=CC2=CC(C3C(CC#N)=C(N)OC4=C3C(=O)OC3=C4C=CC=C3)=C(OC3=CC=C(C)C=C3)N=C2C=C1 spark 4.0 gram-negative +PCRRKZDVDGDGFF-UHFFFAOYSA-N CC1=CC2=CC(C3C(CC#N)=C(N)OC4=C3C(=O)OC3=C4C=CC=C3)=C(OC3=CC=CC=C3)N=C2C=C1 spark 4.0 gram-negative +SEQBRFDRGJHGKP-UHFFFAOYSA-N COC1=CC=C2N=C(OC3=CC=CC=C3)C(C=O)=CC2=C1 spark 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ABFCLVKAHOXMTE-UHFFFAOYSA-N CC1=CC=C(OC2=NC3=CC=CC=C3C=C2C=O)C=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VWWQWPQPQLXIJT-UHFFFAOYSA-N CC1=CC=C(OC2=C(C=C3C=CC=CC3=N2)C2C(CC#N)=C(N)OC3=C2C(=O)OC2=C3C=CC=C2)C=C1 spark 4.0 gram-negative +OKHKNKIQVGNRHN-UHFFFAOYSA-N NC1=C(CC#N)C(C2=C(OC3=CC=C(Cl)C=C3)N=C3C=CC=CC3=C2)C2=C(O1)C1=C(OC2=O)C=CC=C1 spark 4.0 gram-negative +OGCMZSNUZZEWHA-UHFFFAOYSA-N CC1=CC=C2N=C(OC3=CC=CC=C3)C(C=O)=CC2=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FEVNPWZORGDAON-UHFFFAOYSA-N CC1=CC=C(OC2=C(C=C3C=CC=CC3=N2)C2C(CC#N)=C(N)OC3=C2C(=O)OC2=C3C=C(C)C=C2)C=C1 spark 4.0 gram-negative +LJXVYFROTKMXIT-UHFFFAOYSA-N CC1=CC2=CC(C3C(CC#N)=C(N)OC4=C3C(=O)OC3=C4C=C(C)C=C3)=C(OC3=CC=C(Cl)C=C3)N=C2C=C1 spark 4.0 gram-negative +YFXONWDIULKITI-UHFFFAOYSA-N COC1=CC2=CC(C3C(CC#N)=C(N)OC4=C3C(=O)OC3=C4C=CC=C3)=C(OC3=CC=CC=C3)N=C2C=C1 spark 4.0 gram-negative +HENBOSHFFBDRFD-UHFFFAOYSA-N COC1=CC=C2N=C(OC3=CC=C(Cl)C=C3)C(C=O)=CC2=C1 spark 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CKFCWLAHVZXHNT-UHFFFAOYSA-N ClC1=CC=C(OC2=NC3=CC=CC=C3C=C2C=O)C=C1 spark 4.0 [] [] [] gram-negative +LAJOZACFLGQTPX-UHFFFAOYSA-N COC1=CC2=CC(C3C(CC#N)=C(N)OC4=C3C(=O)OC3=C4C=C(C)C=C3)=C(OC3=CC=C(C)C=C3)N=C2C=C1 spark 4.0 gram-negative +VLNZWRDLDWBOQS-UHFFFAOYSA-N COC1=CC2=CC(C3C(CC#N)=C(N)OC4=C3C(=O)OC3=C4C=C(C)C=C3)=C(OC3=CC=C(Cl)C=C3)N=C2C=C1 spark 4.0 gram-negative +AICCIPCKJDRGJP-UHFFFAOYSA-N CC1=CC=C(OC2=C(C=C3C=C(C)C=CC3=N2)C2C(CC#N)=C(N)OC3=C2C(=O)OC2=C3C=C(C)C=C2)C=C1 spark 3.0 gram-negative +PKLYAVFXTSEFOR-UHFFFAOYSA-N CC1=CC2=CC(C3C(CC#N)=C(N)OC4=C3C(=O)OC3=C4C=C(C)C=C3)=C(OC3=CC=CC=C3)N=C2C=C1 spark 4.0 gram-negative +HTZKMMYVGLTWTH-UHFFFAOYSA-N CC1=CC2=C(OC(=O)C3=C2OC(N)=C(CC#N)C3C2=C(OC3=CC=CC=C3)N=C3C=CC=CC3=C2)C=C1 spark 4.0 gram-negative +DDXSJSUAKCYDCP-UHFFFAOYSA-N COC1=CC2=CC(C3C(CC#N)=C(N)OC4=C3C(=O)OC3=C4C=CC=C3)=C(OC3=CC=C(Cl)C=C3)N=C2C=C1 spark 4.0 gram-negative +LSTQZZGVEZWGDD-UHFFFAOYSA-N CC1=CC=C(OC2=C(C=C3C=C(C)C=CC3=N2)C2C(CC#N)=C(N)OC3=C2C(=O)OC2=C3C=CC=C2)C=C1 spark 4.0 gram-negative +JKJHNPINGXLMCY-UHFFFAOYSA-N NC1=C(CC#N)C(C2=C(OC3=CC=CC=C3)N=C3C=CC=CC3=C2)C2=C(O1)C1=C(OC2=O)C=CC=C1 spark 4.0 gram-negative +UQLSXFBLJSVFBU-UHFFFAOYSA-N COC1=CC=C2N=C(OC3=CC=C(C)C=C3)C(C=O)=CC2=C1 spark 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MZDNCPACDDDKRH-UHFFFAOYSA-N CC1=CC=C(OC2=NC3=CC=C(C)C=C3C=C2C=O)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZDHQZKGGLKLAGE-YWHOXYRTSA-N CC[C@H](C)C(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC1=CNC=N1)NC(=O)C(CO)NC(=O)C(COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(C(C)C)C(O)=O spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HUQLPVHLDMAVNN-HUEWGJDCSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(O)=O spark 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OGUZREJHHVNBLJ-OFQWUTKOSA-N CCC(C)C1NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CC2=CNC=N2)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)CNC(=O)C(NC(=O)C(CCCN=C(N)N)NC1=O)C(C)C)[C@@H](C)O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HZGPYIZFPSDDFM-AXGRSTHOSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(O)=O spark 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QDHMGTRWQUCQES-CMWDTOLFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GWJKAVJDUUQXDE-AVARZHJPSA-N CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC1=CNC=N1)NC(=O)C(CO)NC(=O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(O)=O spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZRUMRUWJFCTFKL-JTIYEXTESA-N CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC1=CNC=N1)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CN)C(C)OC1OC(CO)C(O)C(O)C1O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(O)=O spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GRABUHMOQNUEPP-ZFVKXKLVSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GUBORHLMTIKJTH-KVPHIVNKSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HNRSGUCNIGTDLJ-DTTODNIPSA-N CC[C@H](C)[C@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QZTHHTLXDJMRLP-KLKSRPTGSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@]2(C)CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C)[C@@H](C)CC)C(C)C spark 4.0 ['Cyclic peptides', 'RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VIGFZGDMSURVLJ-FUMOVSGTSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ISLLFNJQEPOMLW-YGCUQUDRSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DLWRMPQTHMXHJT-UHFFFAOYSA-N C(SC1=CC=CC2=CC=CN=C12)C1=CC=CN=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LUBCIDUIGUDCDE-UHFFFAOYSA-N C(SC1=C2N=CC=CC2=CC=C1)C1=CC=CC(CSC2=CC=CC3=CC=CN=C23)=N1 spark 6.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HPXVUEPJXONQKR-UHFFFAOYSA-N C(SC1=CC=CC2=CC=CN=C12)C1=CC=CC=N1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KPYLQPRPPUHNGX-UHFFFAOYSA-N C(SC1=CC=CC2=CC=CN=C12)C1=CC=NC=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NLPCPWDCWVCZIN-VVPCINPTSA-N NC[C@H]1O[C@@H](O[C@@H]2[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BNYUTBFFJXIIHG-AAULVIDESA-N N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCO[C@@H]3[C@@H](N)[C@@H](O[C@@H]4[C@@H](N)C[C@@H](N)[C@H](O)[C@H]4O)O[C@H](CO)[C@H]3O)[C@H]2N)[C@H](O)[C@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +FUXCPYFSUMTAAX-KIUZIQKASA-N N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +FNBQIDOUCINBIA-VVPCINPTSA-N NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O spark 3.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +VMBBMTCFBYOAFD-JCLMPDJQSA-N N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](N)[C@H]2N)[C@H](O)[C@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +RDYLGZBZKPNJMT-YBLKNDLASA-N NC[C@@H]1O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H](O)[C@H]1O spark 3.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +NDUBWYXBWIDJEA-KGFFRWFSSA-N CC(C)CC1=CC=C(C=C1)C(C)CN1[C@H](CC2CCCCC2)CN([C@@H](CC2CCCCC2)CN2CCCC2CN2[C@@H](C)CN=C2N)C1=N spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +LRNQKTRZQAVXIL-IKAQYYDOSA-N CC(C)CC1=CC=C(C=C1)C(C)CN1[C@H](CC2CCCCC2)CN([C@@H](CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)CC2=CC=C3C=CC=CC3=C2)C1=N spark 5.0 [] [] ['Alkaloids'] gram-negative +NGADWDZMOPZMEL-QJMWATMUSA-N CC(C)CC1=CC=C(C=C1)C(C)CN1[C@H](CC2CCCCC2)CN([C@@H](CC2CCCCC2)CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)C1=N spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +PCZSVFBZRZHCRO-JYSJLQRHSA-N CCCC[C@@H]1CN([C@H](CC2CCCCC2)CN2CCCC2CN2[C@@H](C)CN=C2N)C(=N)N1CC(C)C1=CC=C(CC(C)C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZHNVEXZKXNWTHM-VQPMDFTQSA-N C[C@H]1CN=C(N)N1CC1CCCN1C[C@H](CC1CCCCC1)N1C[C@H](CC2CCCCC2)N(CCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C1=N spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +IZCZXQSGSYYKSO-SAKIMZQCSA-N CCCC[C@@H]1CN([C@@H](CC2CCCCC2)CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)C(=N)N1CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +JCCNEJALACKFDK-YXQGEUPXSA-N NC1=NC[C@H](CC2=CC=CC=C2)N1CC1CCCN1C[C@@H](CC1=CC=C2C=CC=CC2=C1)N1C[C@@H](CC2CCCCC2)N(CCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C1=N spark 5.0 [] [] ['Alkaloids'] gram-negative +BVWCYHRUYZIHDM-AAHQINQTSA-N CCCC[C@@H]1CN([C@@H](CN2CCCC2CN2[C@@H](C)CN=C2N)CC2=CC=C3C=CC=CC3=C2)C(=N)N1CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +GDDUKKSKBOXDON-DQNSSIJDSA-N CC(C)CC1=CC=C(C=C1)C(C)CN1[C@H](CC2CCCCC2)CN([C@@H](CN2CCCC2CN2[C@@H](C)CN=C2N)CC2=CC=C3C=CC=CC3=C2)C1=N spark 5.0 [] [] ['Alkaloids'] gram-negative +JCCNEJALACKFDK-VPLDMRNKSA-N NC1=NC[C@H](CC2=CC=CC=C2)N1CC1CCCN1C[C@@H](CC1=CC=C2C=CC=CC2=C1)N1C[C@H](CC2CCCCC2)N(CCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C1=N spark 5.0 [] [] ['Alkaloids'] gram-negative +RMUPNRJFGFALOJ-DKXZLFAKSA-N CCCC[C@@H]1CN([C@H](CC2CCCCC2)CN2CCCC2CN2[C@@H](C)CN=C2N)C(=N)N1CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +ZKMWRVNAGPXFPB-YFTAWORFSA-N CCCC[C@@H]1CN([C@H](CC2CCCCC2)CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)C(=N)N1CC(C)C1=CC=C(CC(C)C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CISZZHPGYPWFDW-JSAIOUDHSA-N C[C@H]1CN=C(N)N1CC1CCCN1C[C@@H](CC1=CC=C2C=CC=CC2=C1)N1C[C@@H](CC2CCCCC2)N(CCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C1=N spark 5.0 [] [] ['Alkaloids'] gram-negative +NGADWDZMOPZMEL-WYILEGIHSA-N CC(C)CC1=CC=C(C=C1)C(C)CN1[C@@H](CC2CCCCC2)CN([C@H](CC2CCCCC2)CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)C1=N spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +UREMXEDMBJXQQS-XQIPSEJWSA-N CCCC[C@@H]1CN([C@@H](CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)CC2=CC=C3C=CC=CC3=C2)C(=N)N1CC(C)C1=CC=C(CC(C)C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +AUVBVPKFTGJIST-HHYKCQJUSA-N CCCC[C@@H]1CN([C@@H](CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)CC2=CC=C3C=CC=CC3=C2)C(=N)N1CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F spark 5.0 [] [] ['Alkaloids'] gram-negative +LRNQKTRZQAVXIL-GIMMMIACSA-N CC(C)CC1=CC=C(C=C1)C(C)CN1[C@@H](CC2CCCCC2)CN([C@@H](CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)CC2=CC=C3C=CC=CC3=C2)C1=N spark 5.0 [] [] ['Alkaloids'] gram-negative +NYESLANIZQHTCN-GHXAFPLYSA-N NC1=NC[C@H](CC2=CC=CC=C2)N1CC1CCCN1C[C@H](CC1CCCCC1)N1C[C@H](CC2CCCCC2)N(CCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C1=N spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ZKMWRVNAGPXFPB-KFRVHIPYSA-N CCCC[C@@H]1CN([C@@H](CC2CCCCC2)CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)C(=N)N1CC(C)C1=CC=C(CC(C)C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZHNVEXZKXNWTHM-CEGHCJIZSA-N C[C@H]1CN=C(N)N1CC1CCCN1C[C@H](CC1CCCCC1)N1C[C@@H](CC2CCCCC2)N(CCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C1=N spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NGADWDZMOPZMEL-GCKYVFLDSA-N CC(C)CC1=CC=C(C=C1)C(C)CN1[C@@H](CC2CCCCC2)CN([C@@H](CC2CCCCC2)CN2CCCC2CN2[C@@H](CC3=CC=CC=C3)CN=C2N)C1=N spark 5.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +QOVORVCMPAUEEK-UHFFFAOYSA-N CN(C)CCCOC1=CC=C(C=C1)C(NC(=O)C1=CC=C(O1)C1=CC(NC(=O)C2=CC3=CC=C(Br)C=C3C=C2)=CC=C1)C(=O)N1CCNCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SYHPRKMTOXGCJT-UHFFFAOYSA-N CN(C)CCCOC1=CC=C(C=C1)C(NC(=O)C1=CC=C(O1)C1=CC(NC(=O)C2=CC=C(Br)C=C2)=CC=C1)C(=O)N1CCNCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +DRDQYIOQYQLAEY-UHFFFAOYSA-N CN(C)CCCOC1=CC=C(C=C1)C(NC(=O)C1=CC=C(O1)C1=CC(NC(=O)C2=CC=C(C=C2)C2=CC=CC=C2)=CC=C1)C(=O)N1CCNCC1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +IVPIMSRYBHMQTB-SEYBBRIVSA-N COC(=O)[C@H]1O[C@H](COS(=O)(=O)C2=CC=C(C)C=C2)[C@H]1SC1=C(N2[C@@H]([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O spark 4.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GOIYNPGOPRKPSD-YZHITQOISA-N COC(=O)[C@H]1O[C@H](CO)[C@H]1SC1=C(N2[C@@H]([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O spark 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FEODLQCCGAGLLE-IETKVJSASA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3[C@@H](CO)O[C@@H]3C(=O)N(C)C)=C(N2C1=O)C(O)=O spark 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MRJRQLTUNDTFKN-YFVGQJRWSA-N C[C@@H](O)[C@@H]1C2[C@@H](C)C(S[C@@H]3[C@@H](C)O[C@@H]3CN)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FSGACFZSDRSRQC-OAOMBMKISA-N CC1(C)SC2C(NC(=O)N\C=C\C3=CC4=C(OCO4)C=C3)C(=O)N2[C@H]1C(O)=O spark 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WAWHBVWOPNXAMK-IQOTUNGLSA-N CC1(C)SC2C(NC(=O)N\C=C\C3CCCCC3)C(=O)N2[C@H]1C(O)=O spark 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +OXCKOCHDTGPFMM-PQUAAJSLSA-N CC1(C)SC2C(NC(=O)NCCC3=CC=C4C=CC=CC4=C3)C(=O)N2[C@H]1C(O)=O spark 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ONQGTRRLUIXXKW-LJDICXBLSA-N CC1(C)SC2C(NC(=O)N\C=C\C3=CC=C(Cl)C=C3)C(=O)N2[C@H]1C(O)=O spark 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JKPVUIAQFUSNRR-LXVYMNJGSA-N CC1(C)SC2C(NC(=O)NCCC3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O spark 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZKFSAQDFJQGJHU-VMCYBWFVSA-N CC1(C)SC2C(NC(=O)N\C=C\C3=CC=C4C=CC=CC4=C3)C(=O)N2[C@H]1C(O)=O spark 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DQYKBGOBMGJYNT-DTXHOYLRSA-N CC(C)(C)C1=CC=C(\C=C\NC(=O)NC2C3SC(C)(C)[C@@H](N3C2=O)C(O)=O)C=C1 spark 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BRAVKTFEGFSEHZ-CKDBGZEDSA-N CC1(C)SC2C(NC(=O)NCC3=CC=C4C=CC=CC4=C3)C(=O)N2[C@H]1C(O)=O spark 4.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YITHDBDEABYTHH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)C[N+]1=CC=CC=C1 spark 2.0 gram-negative +YVYHSLJKEUXGQB-UHFFFAOYSA-N CCOC(=O)C[N+]1=CC=CC=C1 spark 2.0 gram-negative +OZJKKBXELZRVSI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC[N+]1=CC=CC=C1 spark 5.0 gram-negative +CLEDDFGRRJXBFI-UHFFFAOYSA-N CCCCCCOC(=O)C[N+]1=CC=CC=C1 spark 2.0 gram-negative +YERVJCPKZCIOLR-UHFFFAOYSA-O OC(=O)CC[N+]1=CC=CC=C1 spark 3.0 gram-negative +XQUSMGXSRPDQIU-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC spark 5.0 gram-negative +BXVSYNZSJVGNEG-UHFFFAOYSA-O OOCC[N+]1=CC=CC=C1 spark 3.0 gram-negative +SRAHFIHKVFMNGH-UHFFFAOYSA-N CCOC(=O)C(C)[N+]1=CC=CC=C1 spark 2.0 gram-negative +AINHIKCDZMWARL-UHFFFAOYSA-N CCCCCCCC(=O)OCC[N+]1=CC=CC=C1 spark 3.0 gram-negative +HHZBYOLNZCREPJ-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCCC(=O)OCC[N+]1=CC=CC=C1 spark 4.0 gram-negative +GZBUMTPCIKCWFW-UHFFFAOYSA-N CC[N+](CC)(CC)CCO spark 3.0 gram-negative +ICDFOJVWMUPIML-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC[N+]1=CC=CC=C1 spark 3.0 gram-negative +VZZSESQGGSXJAA-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC spark 4.0 gram-negative +AZKJJVRBEHKWFC-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC[N+]1=CC=CC=C1 spark 4.0 gram-negative +FQVWLTWOEKPDMD-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCC[N+]1=CC=CC=C1 spark 5.0 gram-negative +CVALVQJZQFHELD-UHFFFAOYSA-N CC(=O)OC[N+]1=CC=CC=C1 spark 3.0 gram-negative +QUJHYNFOTLIMAR-UHFFFAOYSA-N OCCC[N+]1=CC=CC=C1 spark 3.0 gram-negative +ZZGVOIJGUGCCGF-UHFFFAOYSA-O CCCCCCCCCCCCCCCC(=O)NCC[N+]1=CC=CC=C1 spark 4.0 gram-negative +WSBHDGUCSNIYCW-UHFFFAOYSA-N NCC1OC(OC2C(O)C(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)OC2C(=O)NC2=CC=C(C=C2)C2=CN(CCCCCCN3CCN(CC3)C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)N=N2)C(N)C(O)C1O spark 5.0 [] [] [] gram-negative +SVCRVRYRFOFUSF-UHFFFAOYSA-N NCC1OC(OC2C(O)C(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)OC2C(=O)NC2=CC=C(C=C2)C2=CN(CCOCCN3CCN(CC3)C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)N=N2)C(N)C(O)C1O spark 5.0 [] [] [] gram-negative +OLKQUJJIWVODMJ-UHFFFAOYSA-N NCC1OC(OC2C(O)C(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)OC2C(=O)NC2=CC=C(C=C2)C2=CN(CCCCCN3CCN(CC3)C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)N=N2)C(N)C(O)C1O spark 5.0 [] [] [] gram-negative +XECMDKMDAJGDJW-UHFFFAOYSA-N NCC1OC(OC2C(COCC3=CN(CCN4CCN(CC4)C4=CC5=C(C=C4F)C(=O)C(=CN5C4CC4)C(O)=O)N=N3)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O spark 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +IPZJFSRVOFIJSF-UHFFFAOYSA-N NCC1OC(OC2C(O)C(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)OC2C(=O)NCC2=CN(CCCN3CCN(CC3)C3=CC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)N=N2)C(N)C(O)C1O spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +LUVJJAUBJQIMFV-PXNMLYILSA-N C\C(=N\N=C(\S)NN)C12CC3CC(CC(C3)C1)C2 spark 2.0 [] [] ['Alkaloids'] gram-negative +KJYYVKYSBVQXBM-NVNXTCNLSA-N C\C(=N\N=C(/N)S)C12CC3CC(CC(C3)C1)C2 spark 2.0 [] [] ['Alkaloids'] gram-negative +SQNDZYGTAOZRAT-GFULLKHYSA-N NC[C@H]1O[C@H](O[C@H]2C[C@H](CCl)NCC[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +YBLQZBFUJDKESF-GFULLKHYSA-N NC[C@H]1O[C@H](O[C@H]2CCN[C@@H](CO)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +YBLQZBFUJDKESF-BOXYPDQLSA-N NC[C@H]1O[C@H](O[C@H]2CCN[C@H](CO)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +KHDABOQVVZMTHB-GFULLKHYSA-N N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1C[C@H](CO)NCC[C@@H]1N spark 4.0 [] [] ['Carbohydrates'] gram-negative +YMCJMMJMVULZTO-SVLATXMHSA-N NC[C@H]1O[C@H](O[C@@H]2C[C@@H](CO)NCC[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +JEYTZOCWLZOWNU-GFULLKHYSA-N NC[C@H]1O[C@H](O[C@H]2C[C@@H]3COC(=O)N3CC[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 [] [] [] gram-negative +YBLQZBFUJDKESF-SVLATXMHSA-N NC[C@H]1O[C@H](O[C@@H]2CCN[C@H](CO)C[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +UXOGDFCNFDSUOV-MMUYANBASA-N CN1CC[C@H](N)[C@H](C[C@@H]1CO)O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +IKOOBIWXQPLZMV-YDZPJYLRSA-N NC[C@H]1O[C@H](O[C@H]2C[C@H](CO)NCC[C@@H]2N)[C@H](N)[C@@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +YBLQZBFUJDKESF-NFLYPBGESA-N NC[C@H]1O[C@H](O[C@@H]2CCN[C@@H](CO)C[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BOPQAUZJQFIYRQ-GFULLKHYSA-N NC[C@H]1O[C@H](O[C@H]2C[C@H](CN)NCC[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +GWQDNGNTQWDTOV-UHFFFAOYSA-N CC1OC(OC2C(N)CC(N)C(OC3CC(CN)C(O)CC3N)C2O)C(N)C(O)C1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +UBXNMQIBZJJINB-UHFFFAOYSA-N CC1OC(OC2C(N)CC(N)C(OC3CC(CN)C(O)CC3N)C2O)C(O)C(O)C1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +SVCXTJGYBFFCGB-UHFFFAOYSA-N NCC1CC(OC2C(N)CC(N)C(OC3OCC(O)C(O)C3O)C2O)C(N)CC1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +FDHPYZZQDWEOOD-MHUMDPDQSA-N C\C=C(\C)C(=O)OC(CC1OC1(C)C)C(=C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(=O)C(\C)=C/C)[C@H]1OC(=O)C(\C)=C/C spark 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +LGDYOAVRXJYRRK-VVWVYMMPSA-N C\C=C(\C)C(=O)OC(CC1OC1(C)C)C(=C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](O)[C@H]1OC(=O)C(\C)=C/C spark 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +RYCPLJPOJZTHII-IOINDQDPSA-N C\C=C(\C)C(=O)OC(CC1OC1(C)C)C(=C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)C(\C)=C/C spark 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +SOLKVQDUFSZHNA-MZDVWADQSA-N C\C=C(\C)C(=O)OC(CC1OC1(C)C)C(=C)[C@H]1C[C@@H]2O[C@]2(C)[C@@H](OC(=O)C(\C)=C/C)[C@@H]1O spark 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +XBFROGMXPDZSOT-QMTJVUFESA-N C\C=C(\C)C(=O)OC(CC(O)C(C)(C)O)C(=C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](O)[C@H]1OC(=O)C(\C)=C/C spark 4.0 ['Bisabolane sesquiterpenoids', 'Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +PCVNWLLLIYHKJV-FAEOOYCXSA-N C\C=C(\C)C(=O)OC(CC(O)C(C)(C)O)C(=C)[C@H]1C[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)C(\C)=C/C spark 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +XFKBVORRLBQIQI-FPUQGLHXSA-N C\C=C(\C)C(=O)OC(CC1OC1(C)C)C(=C)[C@H]1C[C@H](OC(=O)C(\C)=C/C)[C@@](C)(O)[C@@H](OC(=O)C(\C)=C/C)[C@H]1O spark 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +SOLKVQDUFSZHNA-UUVVDXBESA-N C\C=C(\C)C(=O)OC(CC1OC1(C)C)C(=C)[C@H]1C[C@H]2O[C@@]2(C)[C@H](OC(=O)C(\C)=C/C)[C@@H]1O spark 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +RNCWKUCWPBNWOH-MOHYCJJMSA-N CC[C@H](C)C[C@H](C)\C=C\CC[C@H](O)[C@@H](CC1=CC=C(O)C=C1)NC spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +KUPOHNLIXOKKCF-LRJOCBKLSA-N CC[C@@H](C)C[C@@H](C)\C=C\CC[C@@H](O)[C@H](CC1=CC=C(O)C=C1)N(C)C spark 5.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +RRONHWAVOYADJL-HNNXBMFYSA-N OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1 spark 3.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PAXGEYRUQNLERQ-UHFFFAOYSA-N CC(C)(NC(=O)C1=CC=C(OP(O)(O)=O)C=C1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCCNCCCCNCCCN spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AZHDOGVELOZVSX-UHFFFAOYSA-N CC(C)(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C1=CC=C(OP(O)(O)=O)C=C1)C(=O)NCCOCCOCCOCCOCCOCCN spark 4.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NSVLHYYWJWSZSH-HSZRJFAPSA-N C[C@@](CCN1CC2=CC(=CN2C1=O)C#CC1=CC=C(C=C1)C1(CN)CC1)(C(=O)NO)S(C)(=O)=O spark 5.0 gram-negative +XCQAGUHDSISBIK-KKMKTNMSSA-N CC1=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1\N=C\C1=CC=C(Cl)C=C1Cl spark 5.0 [] [] ['Alkaloids'] gram-negative +HHYWBHQKFVBBIT-FSJBWODESA-N CC1=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1\N=C\C1=CC=CO1 spark 4.0 [] [] ['Alkaloids'] gram-negative +SJGQUZKXTLGVNE-FSJBWODESA-N CC1=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1\N=C\C1=CC=CS1 spark 4.0 [] [] ['Alkaloids'] gram-negative +RGPZLJGOCAVRJO-DHRITJCHSA-N CC1=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1\N=C\C1=CC=CC=C1[N+]([O-])=O spark 4.0 gram-negative +AZBJNRBDZIAOJL-CCVNUDIWSA-N COC1=CC(\C=N\N2C(C)=NC3=C(C4=C(CN(CC5=CC=CC=C5)CC4)S3)C2=O)=CC(OC)=C1OC spark 4.0 [] [] ['Alkaloids'] gram-negative +XNWXZJLJZKBSSI-DHRITJCHSA-N CC1=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1\N=C\C1=CC=C(O)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LYNHANVQQOTLGB-VULFUBBASA-N COC1=CC=C(\C=N\N2C(C)=NC3=C(C4=C(CN(CC5=CC=CC=C5)CC4)S3)C2=O)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JRUVFZRVEBRJJB-MZJWZYIUSA-N CC1=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1\N=C\C1=CC=C(C=C1)C#N spark 5.0 [] [] ['Alkaloids'] gram-negative +ORDKOGOWKPZNRE-LGJNPRDNSA-N CC1=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1\N=C\C1=CC=C(F)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KIIPJBWMYJLBIJ-LGJNPRDNSA-N CC1=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1\N=C\C1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +AEHBHIBXGQICGD-AFUMVMLFSA-N CC1=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C(=O)N1\N=C\C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ALKZOBQRJWTHCS-LUOAPIJWSA-N ClC1=CC=C(\C=N\N2C=NC3=C(C4=C(CN(CC5=CC=CC=C5)CC4)S3)C2=O)C(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SMFGPJLVLRWJIT-FOKLQQMPSA-N O=C1N(C=NC2=C1C1=C(CN(CC3=CC=CC=C3)CC1)S2)\N=C\C1=CC=CO1 spark 4.0 [] [] ['Alkaloids'] gram-negative +JQKXZQQJIIMHTP-FOKLQQMPSA-N O=C1N(C=NC2=C1C1=C(CN(CC3=CC=CC=C3)CC1)S2)\N=C\C1=CC=CS1 spark 4.0 [] [] ['Alkaloids'] gram-negative +UMYCODWZURCPIV-BRJLIKDPSA-N [O-][N+](=O)C1=CC=CC=C1\C=N\N1C=NC2=C(C3=C(CN(CC4=CC=CC=C4)CC3)S2)C1=O spark 4.0 gram-negative +RTUODZDABRWONM-XODNFHPESA-N COC1=CC(\C=N\N2C=NC3=C(C4=C(CN(CC5=CC=CC=C5)CC4)S3)C2=O)=CC(OC)=C1OC spark 4.0 ['Protoberberine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +NYTFIWFWJBLWNU-BRJLIKDPSA-N OC1=CC=C(\C=N\N2C=NC3=C(C4=C(CN(CC5=CC=CC=C5)CC4)S3)C2=O)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +URJCCSLTKGMJND-LGJNPRDNSA-N COC1=CC=C(\C=N\N2C=NC3=C(C4=C(CN(CC5=CC=CC=C5)CC4)S3)C2=O)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JXXZFXGNTFUXOR-UVHMKAGCSA-N O=C1N(C=NC2=C1C1=C(CN(CC3=CC=CC=C3)CC1)S2)\N=C\C1=CC=C(C=C1)C#N spark 5.0 [] [] ['Alkaloids'] gram-negative +AQSCUBOKVBHEJQ-RPPGKUMJSA-N FC1=CC=C(\C=N\N2C=NC3=C(C4=C(CN(CC5=CC=CC=C5)CC4)S3)C2=O)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +QWMPVQXUURWPGV-DHRITJCHSA-N O=C1N(C=NC2=C1C1=C(CN(CC3=CC=CC=C3)CC1)S2)\N=C\C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +XROVTWWOPCHJEZ-RPPGKUMJSA-N ClC1=CC=C(\C=N\N2C=NC3=C(C4=C(CN(CC5=CC=CC=C5)CC4)S3)C2=O)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OEXLZYVHYGUWIB-AWEZNQCLSA-N FC1=CC(=CC=C1N1C=C(C=N1)C1=NC=CC=C1)N1C[C@H](CNC(=O)C(F)(F)F)OC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +PNXNGGOXLVQLMI-INIZCTEOSA-N CN(C)S(=O)(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(N2C=C(C=N2)C2=NC=CC=C2)C(F)=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +PIDKPWYOOLORAQ-HNNXBMFYSA-N CS(=O)(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(N2C=C(C=N2)C2=NC=CC=C2)C(F)=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SCIIARNRJBAHNB-QGZVFWFLSA-N FC1=CC(=CC=C1N1C=C(C=N1)C1=NC=CC=C1)N1C[C@H](CSC2=CC=CS2)OC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +LQMOUAQPXKPVMP-KRWDZBQOSA-N FC1=CC(=CC=C1N1C=C(C=N1)C1=NC=CC=C1)N1C[C@H](CN2C=CN=C2)OC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +CLLRKHPMBOMVBC-OAHLLOKOSA-N COC[C@H]1CN(C(=O)O1)C1=CC=C(N2C=C(C=N2)C2=NC=CC=C2)C(F)=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +RAQHEUWNGLGWMU-HXUWFJFHSA-N FC1=CC(=CC=C1N1C=C(C=N1)C1=NC=CC=C1)N1C[C@H](COC(=O)C2=CC=CC=C2)OC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +BJKMQTPNXOBKIX-MRXNPFEDSA-N CC(=O)OC[C@H]1CN(C(=O)O1)C1=CC=C(N2C=C(C=N2)C2=NC=CC=C2)C(F)=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ZMKBZIXOOZASPO-OAHLLOKOSA-N FC1=CC(=CC=C1N1C=C(C=N1)C1=NC=CC=C1)N1C[C@H](CN2C(=O)CSC2=O)OC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +MIEJTKITLPEPNY-OAHLLOKOSA-N FC1=CC(=CC=C1N1C=C(C=N1)C1=NC=CC=C1)N1C[C@H](CN2C(=O)CNC2=O)OC1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +LNMKMUSJVSPOPI-MRXNPFEDSA-N FC1=CC(=CC=C1N1C=C(C=N1)C1=NC=CC=C1)N1C[C@H](CN2C(=O)CCC2=O)OC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +RAYCBNLZEKPBPG-SFHVURJKSA-N FC1=CC(=CC=C1N1C=C(C=N1)C1=NC=CC=C1)N1C[C@H](CN2CCOCC2)OC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +ICQJFAJZZLIFSQ-VWLOTQADSA-N FC1=CC=C(C=C1)C1CCN(C[C@H]2CN(C(=O)O2)C2=CC=C(N3C=C(C=N3)C3=NC=CC=C3)C(F)=C2)CC1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HPUADWWUDFMEAS-IBGZPJMESA-N OC1CCN(C[C@H]2CN(C(=O)O2)C2=CC=C(N3C=C(C=N3)C3=NC=CC=C3)C(F)=C2)CC1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UBAIUMZPOISSFZ-NRFANRHFSA-N COC(=O)CC1CCN(C[C@H]2CN(C(=O)O2)C2=CC=C(N3C=C(C=N3)C3=NC=CC=C3)C(F)=C2)CC1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XKMCIFPBHFVIQV-FQEVSTJZSA-N OCCN1CCN(C[C@H]2CN(C(=O)O2)C2=CC=C(N3C=C(C=N3)C3=NC=CC=C3)C(F)=C2)CC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +CBARSIWCKXALES-FQEVSTJZSA-N CCN1CCN(C[C@H]2CN(C(=O)O2)C2=CC=C(N3C=C(C=N3)C3=NC=CC=C3)C(F)=C2)CC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +HBOFHOXFJRNIRL-IBGZPJMESA-N CN1CCN(C[C@H]2CN(C(=O)O2)C2=CC=C(N3C=C(C=N3)C3=NC=CC=C3)C(F)=C2)CC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BJCJTIBGYJGNNU-SFHVURJKSA-N CN(CCC#N)C[C@H]1CN(C(=O)O1)C1=CC=C(N2C=C(C=N2)C2=NC=CC=C2)C(F)=C1 spark 4.0 gram-negative +CWLFEHLOVROMBI-KRWDZBQOSA-N CN(CCO)C[C@H]1CN(C(=O)O1)C1=CC=C(N2C=C(C=N2)C2=NC=CC=C2)C(F)=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XPHONCHZKJGTQM-VPNQLDRBSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O spark 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UEZTZGNYSAAKDD-VJRQGQKWSA-N CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XPHONCHZKJGTQM-JDZZYHCZSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O spark 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OTCGNFYHXWMHCW-UHFFFAOYSA-N CC(C)C(=O)C1=C(O)C=C(O)C2=C1OC(C)(CCC=C(C)C)C(O)C2 spark 6.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +COMRWAQJXJEENM-UHFFFAOYSA-N CC(C)C(=O)C1=C(O)C=C2OC(C)(C)C3CCC4(C)CC3C2=C1O4 spark 6.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +YMYBAWFGDGMZLY-GXDHUFHOSA-N CCC(C)C(=O)C1=C(O)C=C(O)C(C\C=C(/C)CCC=C(C)C)=C1O spark 5.0 6.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +WFCVPAAKDWTYNQ-STXHMFSFSA-N CC(C)C(=O)C1=C(O)C=C(O)C2=C1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 spark 6.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +FUOLYAMVOGPERE-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C=C2OC3(C)CCC4C(C3)C2=C1OC4(C)C spark 6.0 [] ['Phloroglucinols'] ['Polyketides'] gram-negative +VGPPZJJHLBHJHM-UHFFFAOYSA-N CC(C)C1=C2OC(C)(C)C3CCC4(C)CC3C2=C(O4)C=C1O spark 6.0 [] [] ['Polyketides', 'Terpenoids'] gram-negative +TUKVZWXNGANXHO-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C=C2OC(C)(C)C3CCC4(C)CC3C2=C1O4 spark 6.0 [] ['Phloroglucinols'] ['Polyketides'] gram-negative +OOUQAKUAWXZBEN-PTPQSVRFSA-N CCC(C)C(=O)C1=C(O)C=C(O)C2=C1O[C@](C)(CCC=C(C)C)[C@@H](O)C2 spark 6.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-negative +JQDRQLBUTVBEEI-AOJVJTMKSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O spark 7.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PKZYFAPSOHFUOJ-NQVUDXMPSA-N CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O spark 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DYMVPPMNYQMRQI-GCKBEPBQSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O spark 7.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KSESIDBJTKSKOT-NZQHOICJSA-N CCCCCCCO[C@@H]1C[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](OCCCCCCC)[C@@H]2OCCCCCCC)O[C@@H]1CN spark 5.0 [] [] ['Alkaloids'] gram-negative +OISIJELNPXXQKW-LJQANCHMSA-N CC(=O)N1CCN(CC1)C1=CC=C(C=C1F)N1C[C@H](CN(C(=O)OC2CC2)C(=O)C2CC2)OC1=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LXUHFNGMAYIRMR-LJQANCHMSA-N CC(C)OC(=O)N(C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCN(CC2)C(C)=O)C(F)=C1)C(=O)C(C)C spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HMXJEVWCJBLRNV-OAHLLOKOSA-N CCC(=O)N(O)C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCN(CC2)C(C)=O)C(F)=C1 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BAWZZLQEPFZIEE-QGZVFWFLSA-N CCOC(=O)N(C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCN(CC2)C(C)=O)C(F)=C1)C(=O)CC spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LLRCHBQXXNEBGM-OAHLLOKOSA-N CC(=O)N(O)C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCN(CC2)C(C)=O)C(F)=C1 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AYDBJBURFODWGA-INIZCTEOSA-N COC(=O)N(C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCN(CC2)C(C)=O)C(F)=C1)C(C)=O spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RSBQLQARJNYZOR-CQSZACIVSA-N ON(C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCOCC2)C(F)=C1)C(=O)C1CC1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UUSATUKIKNTNIS-QGZVFWFLSA-N FC1=CC(=CC=C1N1CCOCC1)N1C[C@H](CN(C(=O)OC2CC2)C(=O)C2CC2)OC1=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DVIROZHLXXTEGH-CQSZACIVSA-N CC(C)C(=O)N(O)C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCOCC2)C(F)=C1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BTIOVZXIQLDLOJ-QGZVFWFLSA-N CC(C)OC(=O)N(C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCOCC2)C(F)=C1)C(=O)C(C)C spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GMTQRJICCYXLQG-CYBMUJFWSA-N CCC(=O)N(O)C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCOCC2)C(F)=C1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QHVCNLKWTATZNU-OAHLLOKOSA-N CCOC(=O)N(C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCOCC2)C(F)=C1)C(=O)CC spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NSOYFGFBHANGIT-AWEZNQCLSA-N COC(=O)N(C[C@H]1CN(C(=O)O1)C1=CC=C(N2CCOCC2)C(F)=C1)C(C)=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DGGRMFPYIINWGI-ZDUSSCGKSA-N CC(=O)N1CCN(CC1)C1=CC=C(C=C1F)N1C[C@H](CNO)OC1=O spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HTUWLZBHXPUKFI-NSHDSACASA-N ONC[C@H]1CN(C(=O)O1)C1=CC=C(N2CCOCC2)C(F)=C1 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MYPYJXKWCTUITO-GJNKZKHZSA-N CN[C@@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@@H]4C[C@@](C)(N)[C@@H](O)[C@@H](C)O4)C4=CC(=C3)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@H]1C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H](NC(=O)[C@@H](NC1=O)[C@@H](O)C1=CC=C(O4)C(Cl)=C1)C(O)=O)C(Cl)=C2 spark 4.0 ['Vancomycins and Teicoplanins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DFXPXKNHQIDDIP-FCJMHHAMSA-N NCC[C@H](O)C(=O)N[C@H]1C[C@H](N)[C@H](O[C@H]2OC(CN)=CC[C@@H]2N)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CN)[C@H](O)[C@H](O)[C@@H]3N)[C@@H]2O)[C@@H]1O spark 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +PGBHMTALBVVCIT-VGTSEZJRSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@@H]3N)[C@@H]2O)[C@@H](N)[C@@H](O)[C@@H]1O spark 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BTBFOSDOICJROJ-MXEIZNSDSA-N NC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](N)C[C@H](N)[C@@H]3O[C@H]3OC(CO)=CC[C@@H]3N)[C@H]2O)[C@@H](N)[C@@H](O)[C@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +QPTQUUNZXIAPRS-MXEIZNSDSA-N NC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](N)C[C@H](N)[C@@H]3O[C@H]3OC(CN)=CC[C@@H]3N)[C@H]2O)[C@@H](N)[C@@H](O)[C@H]1O spark 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +XBCAAKZGYLAVFI-GHCYORJDSA-N CNCC1=CC[C@H](N)[C@@H](O[C@H]2[C@@H](N)C[C@H](N)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CN)[C@H](O)[C@H](O)[C@@H]3N)[C@@H]2O)O1 spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +XEAXMCYZNMMNML-DRZKMKLPSA-N N[C@@H]1CC=C(CO)O[C@@H]1O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BSUXZTMOMIFYBF-FFWSUHOLSA-N N[C@@H](CC[C@]1(O)CNC1=O)C(O)=O spark 5.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PDWFZWZDEDUMPX-KRWDZBQOSA-N NC[C@@H](O)CCCCCCCC#CC#CCCC=C spark 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZRUIDVXVEXXEOP-UHFFFAOYSA-N NC(=N)NCCCCC1NCCC2=C1N(O)C1=CC(Br)=CC=C21 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GEVXTHOSBKJZQI-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(Cl)=CC=C1OC2C1=CC=C(I)C=C1 spark 6.0 gram-negative +MJJVBQPTGPLLND-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(Cl)=CC=C1OC2C1=CC=C(Br)C=C1 spark 5.0 gram-negative +BNOXBBORQRCKNS-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(Cl)=CC=C1OC2C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +OYOXOZPHWHZNJS-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(Cl)=CC=C1OC2C1=CC=C(F)C=C1 spark 5.0 gram-negative +IZTLRZSGYPQEIL-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(Cl)=CC=C1OC2C1=CC=CC=C1 spark 4.0 gram-negative +QZWJMUBPZNEKAP-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(F)=CC=C1OC2C1=CC=C(I)C=C1 spark 5.0 gram-negative +SEWKBMASCLAEFO-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(F)=CC=C1OC2C1=CC=C(Br)C=C1 spark 5.0 gram-negative +WAXOFMCUSZAYRQ-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(F)=CC=C1OC2C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +USSKUYWOGWIHNX-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(F)=CC=C1OC2C1=CC=C(F)C=C1 spark 5.0 gram-negative +QHXFQBAJAKPGFY-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(F)=CC=C1OC2C1=CC=CC=C1 spark 4.0 gram-negative +DYLAIIPJQHAFGV-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC=CC=C1OC2C1=CC=C(I)C=C1 spark 5.0 gram-negative +GNMOGRZDUUMZPU-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC=CC=C1OC2C1=CC=C(Br)C=C1 spark 4.0 gram-negative +NEUBHDUDRGPTFB-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC=CC=C1OC2C1=CC=CC=C1 spark 4.0 gram-negative +OYFQGTMTBOAUCW-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC=CC=C1OC2C1=CC=C(F)C=C1 spark 4.0 gram-negative +KPKWFLYXYABSOM-LQGKIZFRSA-N OC(=O)C1=CC(\C=N\NC(=N)N\N=C\C2=CC(=CC=C2)C(O)=O)=CC=C1 spark 4.0 [] [] [] gram-negative +ZTXSVNYCCJUFMX-XHQRYOPUSA-N CC(=O)NC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(NC(C)=O)C=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +UFXSTVKYMUXCNT-BJVSHHBXSA-N OC(=O)\C=C\C1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(\C=C\C(O)=O)C=C2)C=C1 spark 4.0 ['Azo and Azoxy alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +GLFSMMYTJLWMBO-XHQRYOPUSA-N C\C(=N/NC(=N)N\N=C(/C)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PWLQOBZOIRKPIM-WDBPGAOMSA-N COC1=CC(\C=N\NC(=N)N\N=C\C2=CC(OC)=C(OC)C(Br)=C2)=CC(Br)=C1OC spark 4.0 [] [] ['Alkaloids'] gram-negative +WWZKRDYXORSPFS-WDBPGAOMSA-N COC1=CC(Br)=C(\C=N\NC(=N)N\N=C\C2=CC(OC)=C(OC)C=C2Br)C=C1OC spark 4.0 [] [] ['Alkaloids'] gram-negative +IYKOGDZQIAXXAH-WGJLRJTESA-N FC1=C(F)C(F)=C(\C=N\NC(=N)N\N=C\C2=C(F)C(F)=C(F)C(F)=C2F)C(F)=C1F spark 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +TVQABBICUNSDBP-ZEELXFFVSA-N OC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC(=C(O)C=C2)[N+]([O-])=O)C=C1[N+]([O-])=O spark 4.0 gram-negative +PLAMDHJTKKFIRN-OKXCLTPOSA-N COC1=CC(\C=N\NC(=N)N\N=C\C2=CC(OC)=C(O)C(O)=C2)=CC(O)=C1O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CSCRHMBELROABB-QJZPKIEXSA-N OC1=CC(\C=N\NC(=N)N\N=C\C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ICNZLMPFSCJZKT-QJZPKIEXSA-N OC1=CC(O)=C(\C=N\NC(=N)N\N=C\C2=CC(O)=C(O)C=C2O)C=C1O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WSUDEXZAXZWPID-QJZPKIEXSA-N OC1=CC=C(\C=N\NC(=N)N\N=C\C2=C(O)C(O)=C(O)C=C2)C(O)=C1O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HHGPDASVEJNOKF-XHQRYOPUSA-N COC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC(OC)=C(OC)C=C2)C=C1OC spark 4.0 [] [] ['Alkaloids'] gram-negative +JAMQKELFXTYPCD-LQGKIZFRSA-N COC1=CC(\C=N\NC(=N)N\N=C\C2=CC(OC)=C(O)C=C2)=CC=C1O spark 4.0 [] [] ['Alkaloids'] gram-negative +BYNXRPYZIVBJBB-LQGKIZFRSA-N COC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC(O)=C(OC)C=C2)C=C1O spark 4.0 [] [] ['Alkaloids'] gram-negative +XEKBIVPRUBYMRQ-ZEELXFFVSA-N OC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC(O)=C(O)C=C2)C=C1O spark 4.0 [] [] ['Alkaloids'] gram-negative +OUCXJNCSUOILCG-ZEELXFFVSA-N OC1=CC(O)=C(\C=N\NC(=N)N\N=C\C2=CC=C(O)C=C2O)C=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +IXYPIWUHECMNCC-ZEELXFFVSA-N OC1=CC=CC(\C=N\NC(=N)N\N=C\C2=CC=CC(O)=C2O)=C1O spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XWMMZWQXGGEKHF-XHQRYOPUSA-N CN(C)C1=CC(O)=C(\C=N\NC(=N)N\N=C\C2=CC=C(C=C2O)N(C)C)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VEJJEEKSYAZKDC-OKXCLTPOSA-N OC1=CC(Cl)=CC=C1\C=N\NC(=N)N\N=C\C1=C(O)C=C(Cl)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ODGLHYKYAFZBLX-LQGKIZFRSA-N CC1=CC=CC(\C=N\NC(=N)N\N=C\C2=CC=CC(C)=C2O)=C1O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HLYWKWKMPXMFJC-WDBPGAOMSA-N CC(=O)NC1=CC(Cl)=CC=C1\C=N\NC(=N)N\N=C\C1=C(NC(C)=O)C=C(Cl)C=C1 spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +VDWOHTVUFVQRBP-WDBPGAOMSA-N CC(O)NC1=CC(Cl)=CC=C1\C=N\NC(=N)N\N=C\C1=C(NC(C)O)C=C(Cl)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +BSVRDKHTVQQSMF-KVJLFNRQSA-N NC1=CC(Cl)=CC=C1\C=N\NC(=N)N\N=C\C1=C(N)C=C(Cl)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +UJTNEXVFTQXDHC-KVJLFNRQSA-N ClC1=CC(\C=N\NC(=N)N\N=C\C2=CC(Cl)=CC(Cl)=C2)=CC(Cl)=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QIOLLCURFVBBTH-KVJLFNRQSA-N ClC1=CC=CC(Cl)=C1\C=N\NC(=N)N\N=C\C1=C(Cl)C=CC=C1Cl spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AYAVRYDGTFLWQO-KVJLFNRQSA-N ClC1=CC(Cl)=C(\C=N\NC(=N)N\N=C\C2=CC=C(Cl)C=C2Cl)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SZWOTVMQURBOFD-KVJLFNRQSA-N FC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC(F)=C(F)C=C2)C=C1F spark 4.0 [] [] ['Alkaloids'] gram-negative +VGBKWQIGFFEHFI-KVJLFNRQSA-N FC1=CC(Cl)=CC=C1\C=N\NC(=N)N\N=C\C1=C(F)C=C(Cl)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QCLIAVGGNQZPGC-KVJLFNRQSA-N FC1=CC(\C=N\NC(=N)N\N=C\C2=CC(F)=CC=C2F)=C(F)C=C1 spark 4.0 [] [] [] gram-negative +NYMVBYACTCRREZ-JFMUQQRKSA-N N=C(N\N=C\C1=CC=C(C=C1)C#C)N\N=C\C1=CC=C(C=C1)C#C spark 4.0 gram-negative +ZELPSSMOLYOVOF-CZYCKNNWSA-N N=C(N\N=C\C1=CC=CC=C1C1=CC=CC=C1)N\N=C\C1=C(C=CC=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GICFCPQYLVYLFS-CZYCKNNWSA-N N=C(N\N=C\C1=CC=C(C=C1)C1=CC=CC=C1)N\N=C\C1=CC=C(C=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DBTHUYFRHDODRL-JFMUQQRKSA-N CN(C)C1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(C=C2)N(C)C)C=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +AATZKEXIWKFQCU-RYQLWAFASA-N CC(C)(C)C1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(C=C2)C(C)(C)C)C=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QZIOWAGFPQOUHK-RNIAWFEPSA-N CC(C)C1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(C=C2)C(C)C)C=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-negative +JCIZXMPLGMBYGZ-RPCRKUJJSA-N CCCCC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(CCCC)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PHSJSJVKHAFYNX-DFEHQXHXSA-N CCCC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(CCC)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OTBIEJVCTQKFKW-AYKLPDECSA-N CC1=CC=CC=C1\C=N\NC(=N)N\N=C\C1=C(C)C=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VBVOLPBSTUAWBX-AYKLPDECSA-N CC1=CC(\C=N\NC(=N)N\N=C\C2=CC(C)=CC=C2)=CC=C1 spark 4.0 [] [] [] gram-negative +GNXRPYNGMHPGPB-AYKLPDECSA-N CC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(C)C=C2)C=C1 spark 4.0 [] [] [] gram-negative +ACPPTNRLMLATOX-ZZULHHKVSA-N FC(F)(F)SC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(SC(F)(F)F)C=C2)C=C1 spark 4.0 [] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ZVJMSKTWEHYLPV-AYKLPDECSA-N CSC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(SC)C=C2)C=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QDAGAQGBYYXRMY-ZZULHHKVSA-N FC(F)(F)OC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(OC(F)(F)F)C=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +IENIGYDXVJYENX-AYKLPDECSA-N COC1=CC=CC=C1\C=N\NC(=N)N\N=C\C1=C(OC)C=CC=C1 spark 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +MITWGLVWVSNTDZ-AYKLPDECSA-N COC1=CC(\C=N\NC(=N)N\N=C\C2=CC(OC)=CC=C2)=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +DCTPWFFEWAUYCX-AYKLPDECSA-N COC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(OC)C=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +HSTUAUQOBCWZDR-BEQMOXJMSA-N OC1=CC=CC=C1\C=N\NC(=N)N\N=C\C1=C(O)C=CC=C1 spark 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +TURAPEARXMRKDQ-BEQMOXJMSA-N OC1=CC(\C=N\NC(=N)N\N=C\C2=CC(O)=CC=C2)=CC=C1 spark 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +VEDAYTGZIBUUFT-BEQMOXJMSA-N OC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(O)C=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +KKULBPWFXKVAMV-ZZULHHKVSA-N FC(F)(F)C1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(C=C2)C(F)(F)F)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +MQCNYQOOJVMJDK-LQGKIZFRSA-N FC1=CC=CC=C1\C=N\NC(=N)N\N=C\C1=C(F)C=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AEUVRQCBPGUZPF-LQGKIZFRSA-N FC1=CC(\C=N\NC(=N)N\N=C\C2=CC(F)=CC=C2)=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AOLFEVCPUHDWDH-LQGKIZFRSA-N FC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(F)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BRBUSWVPCNPTGV-LQGKIZFRSA-N BrC1=CC=CC=C1\C=N\NC(=N)N\N=C\C1=C(Br)C=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FSXQMTSWISUSCT-LQGKIZFRSA-N BrC1=CC(\C=N\NC(=N)N\N=C\C2=CC(Br)=CC=C2)=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +GGHXKKZQNZZKCW-LQGKIZFRSA-N BrC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(Br)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BFWGTYQTOSUAMS-LQGKIZFRSA-N ClC1=CC=CC=C1\C=N\NC(=N)N\N=C\C1=C(Cl)C=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SAVZRZOWEOKYQF-LQGKIZFRSA-N ClC1=CC(\C=N\NC(=N)N\N=C\C2=CC(Cl)=CC=C2)=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZWLXITGRGUNARS-JYFOCSDGSA-N N=C(N\N=C\C1=CC=CC=C1)N\N=C\C1=CC=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MOOFYEJFXBSZGE-LQGKIZFRSA-N ClC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(Cl)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CELVYYYVSFPRDL-SKWNARCESA-N CCCCCCOC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H](N)[C@H](O[C@H]3O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +RVWYXSUSIVPVFG-PVAGXFGPSA-N CCCCCCCCOC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H](N)[C@H](O[C@H]3O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BKVGLMIJGQGBFV-DXRKNTAHSA-N CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@H](N)[C@H](O[C@H]3O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H]2O)O[C@@H]1CO spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +XQZZVWNCJBQFFI-DXRKNTAHSA-N CCCCCCCCO[C@@H]1[C@@H](N)[C@H](O)[C@@H](O[C@@H]2[C@@H](N)C[C@H](N)[C@H](O[C@H]3O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H]2O)O[C@@H]1CO spark 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +OHFBPVVVXICADV-CMGGWXEUSA-N CCCCCCCCO[C@H]1[C@@H](O[C@H]2O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]2N)[C@@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +ZRHRVAJPJRXQTF-LEJJIUFDSA-N CCCCCCCCO[C@H]1[C@@H](O[C@H]2O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]2N)[C@@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](N)[C@@H]1O spark 4.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +IGEQNEJKFLIFNW-UHFFFAOYSA-N CCCCC1=CC=C(C=C1)N1C=C(COC(=O)C2=CC3=CC=CC=C3N2)N=N1 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YUDFNWBHKMAIAV-UHFFFAOYSA-N CC1=CC(=CC(C)=C1)N1C=C(COC(=O)C2=CC3=CC=CC=C3N2)N=N1 spark 4.0 [] [] ['Alkaloids'] gram-negative +VLNDSMIPIBLWQP-UHFFFAOYSA-N CC1=C(C)C(=CC=C1)N1C=C(COC(=O)C2=CC3=CC=CC=C3N2CC2=CN(N=N2)C2=CC=CC(C)=C2C)N=N1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LHAZASYHUZUPFZ-UHFFFAOYSA-N CCCCC1=CC=C(C=C1)N1C=C(COC(=O)C2=CC3=CC=CC=C3N2CC2=CN(N=N2)C2=CC=C(CCCC)C=C2)N=N1 spark 4.0 [] [] ['Alkaloids'] gram-negative +WZSZAHZXIDFUNG-UHFFFAOYSA-N CC1=CC(=CC(C)=C1)N1C=C(COC(=O)C2=CC3=CC=CC=C3N2CC2=CN(N=N2)C2=CC(C)=CC(C)=C2)N=N1 spark 4.0 [] [] ['Alkaloids'] gram-negative +OQKDDCRPXISJCI-UHFFFAOYSA-N BrC1=CC=CC=C1N1C=C(COC(=O)C2=CC3=CC=CC=C3N2)N=N1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AHYITWBFECTSSJ-CQSZACIVSA-N CCC1=NC(N)=NC(N)=C1C#C[C@@H](C)C1=CC(=CC=C1OC)C1=CC=C(C=C1)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +SZHHXYPKQHDKNL-UHFFFAOYSA-N CCC1=NC(N)=NC(N)=C1C#CCC1=CC(=CC=C1OC)C1=CC=CC(=C1)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +FNOJBBLQLQHMPD-VAWYXSNFSA-N CC(=O)OCCCN1C(\C=C\C2=CC=C(C=C2)C#N)=NC2=CC=CC=C2C1=O spark 5.0 gram-negative +JFADXCSHJRDXKU-OUKQBFOZSA-N [O-][N+](=O)C1=CC=CC(=C1)N1C(\C=C\C2=CC=C(C=C2)C#N)=NC2=CC=CC=C2C1=O spark 5.0 gram-negative +KDXFGPWNIRAGLC-OUKQBFOZSA-N FC1=CC=CC(=C1)N1C(\C=C\C2=CC=C(C=C2)C#N)=NC2=CC=CC=C2C1=O spark 5.0 gram-negative +ZNIQPDTVEMCCSI-JLHYYAGUSA-N [O-][N+](=O)C1=CC=CC(=C1)N1C(\C=C\C2=CC=C(F)C=C2)=NC2=CC=CC=C2C1=O spark 5.0 gram-negative +XFGRCMJRNBTUTK-SDNWHVSQSA-N COC1=CC=CC(=C1)N1C(=O)C2=CC=CC=C2N=C1\C=C\C1=CC=C(F)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZWAFSKHDLLGFAZ-OVCLIPMQSA-N CC(=O)OC1=CC=C(C=C1)N1C(\C=C\C2=CC=C(C=C2)[N+]([O-])=O)=NC2=CC=CC=C2C1=O spark 4.0 5.0 gram-negative +UGRGDKXDAVOLBV-SDNWHVSQSA-N CC(=O)OC1=CC=CC(=C1)N1C(\C=C\C2=CC=C(C=C2)[N+]([O-])=O)=NC2=CC=CC=C2C1=O spark 4.0 5.0 gram-negative +NGEJFFDPWPKSDW-VGOFMYFVSA-N OC1=CC=C(C=C1)N1C(\C=C\C2=CC=C(C=C2)[N+]([O-])=O)=NC2=CC=CC=C2C1=O spark 4.0 5.0 gram-negative +IEOYJIUFGYXENO-SDNWHVSQSA-N CS(=O)(=O)C1=CC=C(\C=C\C2=NC3=CC=CC=C3C(=O)N2C2=CC(=CC=C2)C(O)=O)C=C1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JPDGHTKJIMELEI-JLHYYAGUSA-N OC(=O)C1=CC=C(\C=C\C2=NC3=CC=CC=C3C(=O)N2C2=CC(O)=CC=C2)C=C1 spark 4.0 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IKXUBNUNABDBFN-JLHYYAGUSA-N OC1=CC=C(\C=C\C2=NC3=CC=CC=C3C(=O)N2C2=CC=CC(O)=C2)C=C1 spark 5.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XMSUZXSIQIDEDH-NTCAYCPXSA-N CC(C)C1=CC=C(\C=C\C2=NC3=CC=CC=C3C(=O)N2C2=CC(O)=CC=C2)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DSVSANJXLDHHIY-IZZDOVSWSA-N OC1=CC=CC(=C1)N1C(\C=C\C2=CC=C(C=C2)[N+]([O-])=O)=NC2=CC=C(Br)C=C2C1=O spark 5.0 gram-negative +MCINGLNZSJLKGK-CMDGGOBGSA-N NC(=O)C1=CC=CC(=C1)N1C(\C=C\C2=CC=C(C=C2)C#N)=NC2=CC=NC=C2C1=O spark 5.0 gram-negative +TWMGRKQKKIMRET-RMKNXTFCSA-N NC(=O)C1=CC=CC(=C1)N1C(\C=C\C2=CC=C(Cl)C=C2)=NC2=CC=NC=C2C1=O spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +UWKUGHMJQNYQEX-RMKNXTFCSA-N NC(=O)C1=CC=CC(=C1)N1C(\C=C\C2=CC=C(F)C=C2)=NC2=CC=NC=C2C1=O spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SPNCXHAKAWWLHP-CMDGGOBGSA-N OC(=O)C1=CC=CC(=C1)N1C(\C=C\C2=CC=C(C=C2)C#N)=NC2=CC=NC=C2C1=O spark 5.0 gram-negative +LARKDLKRSVJSAQ-VAWYXSNFSA-N OC1=CC=CC(=C1)N1C(\C=C\C2=CC=CC(=C2)[N+]([O-])=O)=NC2=CC=CC=C2C1=O spark 4.0 5.0 gram-negative +HNLHHLDGYQXDKM-AXKQVLAFSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZPFDLBCXNMRLAG-AIDYBGKWSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JVXDLWGKTRSVEN-JOYSPSTHSA-N CC(C)C(N)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(N)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QJMLOKZWZQOIBE-ZJRITIDQSA-N CC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(CCCNC(N)=N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N[C@@H](CO)C(=O)NC(C(C)C)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CMPFNNQGRBOMNC-UHFFFAOYSA-N CCCCCCCCCCC(NC(=O)C(CCCCCCCCCC)NC(=O)C(CCCCNC(=O)C(CCCCN)NC(C)=O)NC(=O)C(CCCCN)NC(C)=O)C(N)=O spark 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +BSQVWQPEUOVUCA-UHFFFAOYSA-N CCCCCCCCCCC(NC(=O)C(CCCCCCCCCC)NC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)C(N)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +JPYYCTBGMNNREA-UHFFFAOYSA-N CCCCCCCCCCC(NC(=O)C(CCCCNC(=O)C(CCCCN)NC(C)=O)NC(=O)C(CCCCN)NC(C)=O)C(N)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +GEFZGZBVKCPEEK-UHFFFAOYSA-N CCCCCCCCCCC(NC(=O)C(CCCCN)NC(C)=O)C(N)=O spark 5.0 ['N-acyl amines'] ['Fatty amides'] ['Fatty acids'] gram-negative +IGUZRZFEUOEFRL-HVSIYQNKSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=CC=C(F)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KARSDMSTEXDDFT-HVSIYQNKSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(S1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=CC=C(F)C=C1 spark 4.0 [] [] [] gram-negative +HBTCNPAJOAWXNZ-UGWSDFGRSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(S1)\C=C1/S\C(=N/C2=CC=C(Cl)C=C2)N(C1=O)C1=CC=C(Cl)C=C1 spark 4.0 [] [] [] gram-negative +LXGIXUWBCXUWSB-UGWSDFGRSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=C(Cl)C=C2)N(C1=O)C1=CC=C(Cl)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DZYMAABFFBOFLC-QNQJOHRQSA-N CCC1=CC=CC=C1\N=C1/S\C(=C/C2=CC=C(OCC(O)=O)C(OC)=C2)C(=O)N1C1=CC=CC=C1CC spark 4.0 [] [] [] gram-negative +XUZCWGSQKURVHZ-UGWSDFGRSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=C(F)C=C2)N(C1=O)C1=CC=C(F)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +IEVIGKLTVDLSGU-HVSIYQNKSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=C(Cl)C=C2)N(C1=O)C1=CC=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OJCJHIMNOQAXHV-HVSIYQNKSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(S1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=CC=C(Cl)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HRTPRQZUVCTCMT-HVSIYQNKSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=CC=C(Cl)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DDRAWXSMUBJWIA-UGWSDFGRSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(S1)\C=C1/S\C(=N/C2=CC=C(F)C=C2)N(C1=O)C1=CC=C(F)C=C1 spark 4.0 [] [] [] gram-negative +GVDNIBSKJONHPR-KMQPVVIOSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=C(F)C=C2)N(C1=O)C1=NC=CC=C1 spark 4.0 [] [] [] gram-negative +FAVBUWLPSZQPIC-KMQPVVIOSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=C(Cl)C=C2)N(C1=O)C1=NC=CC=C1 spark 4.0 [] [] [] gram-negative +GLTSNUPJVJLTAM-CDJKTKRPSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=C(Cl)C=C2)N(C1=O)C1=NC=CC=C1F spark 4.0 [] [] [] gram-negative +XTKWJAXSTKPPRY-KMQPVVIOSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=NC=CC=C1F spark 4.0 [] [] [] gram-negative +HJLHPONAHNNPNR-BUGKFGNISA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=NC=C(F)C=C1 spark 4.0 [] [] [] gram-negative +RXIYPFNFKRIDKX-BUGKFGNISA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(S1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=NC=C(F)C=C1 spark 4.0 [] [] [] gram-negative +BKJAGJUUOUHHDX-WUVPESERSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=NC(F)=CC=C1 spark 4.0 [] [] [] gram-negative +AMJOSBSSFODJIF-KMQPVVIOSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=CC=CN=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +LSZCOQKIFBQTRF-KMQPVVIOSA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(S1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=CC=CN=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +LXMWVOUNRBOPGL-HVSIYQNKSA-N CC1=NC=CC=C1N1\C(S\C(=C/C2=CC=C(S2)C2=CC(=CC=C2)C(O)=O)C1=O)=N\C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +DVVZWNOXDYKFEH-RSHXCZGASA-N OC(=O)C1=CC=CC(=C1)C1=CC=C(S1)\C=C1/S\C(=N/C2=CC=CC=C2)N(C1=O)C1=C(N=CC=C1)[N+]([O-])=O spark 4.0 gram-negative +LYICCWVEBUDALB-UHFFFAOYSA-N CC1CCN(CC1)C(C1=CC=CC=C1)C1=C(O)C=CC2=CC=CC=C12 spark 3.0 [] [] ['Alkaloids'] gram-negative +MQFPOAGQWSVTFW-UHFFFAOYSA-N CC1CCN(CC1)C(C1=CC=C(F)C=C1)C1=C(O)C=CC2=CC=CC=C12 spark 3.0 [] [] ['Alkaloids'] gram-negative +NCRLMCJMEMPCAH-UHFFFAOYSA-N CC1CCN(CC1)C(C1=CC(C)=CC(C)=C1)C1=C(O)C=CC2=CC=CC=C12 spark 3.0 [] [] ['Alkaloids'] gram-negative +RCRXVUWTTXNLPH-UHFFFAOYSA-N OC1=C(C(N2CCCCC2)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C2C=C1 spark 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BLPBUVXPBXAEDU-UHFFFAOYSA-N CC1CCN(CC1)C(C1=CC=CC2=CC=CC=C12)C1=C(O)C=CC2=CC=CC=C12 spark 3.0 [] [] [] gram-negative +HDUNBQTWMRMOBQ-UHFFFAOYSA-N OC1=C(C(N2CCCCC2)C2=CC=CC=C2)C2=CC=C(Br)C=C2C=C1 spark 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KFVQSVNWKFTNSI-UHFFFAOYSA-N CC1CCN(CC1)C(C1=CC=CC=C1)C1=C(O)C=CC2=CC(Br)=CC=C12 spark 3.0 [] [] ['Alkaloids'] gram-negative +ZPHLXHIWKZZTLH-UHFFFAOYSA-N CC1CCN(CC1)C(C1=CC(Cl)=CC=C1)C1=C(O)C=CC2=CC(Br)=CC=C12 spark 3.0 [] [] [] gram-negative +ZMBUFZKCMZXHNY-UHFFFAOYSA-N OC1=C(C(N2CCCCC2)C2=CC=CC3=CC=CC=C23)C2=CC=C(Br)C=C2C=C1 spark 3.0 [] [] [] gram-negative +MWNPEHHOFOXEBN-UHFFFAOYSA-N CC1CCN(CC1)C(C1=CC=CC2=CC=CC=C12)C1=C(O)C=CC2=CC(Br)=CC=C12 spark 3.0 [] [] [] gram-negative +SOTQFCYXOKVIGR-UHFFFAOYSA-N COC1=CC=C2C=CC(O)=C(C(N3CCCCC3)C3=CC=CC=C3)C2=C1 spark 3.0 [] [] [] gram-negative +HQNNYZDZYGVDFL-UHFFFAOYSA-N COC1=CC=C2C=CC(O)=C(C(N3CCCCC3)C3=CC=CC4=CC=CC=C34)C2=C1 spark 3.0 [] [] [] gram-negative +XIXHZKJAINAOFM-UHFFFAOYSA-N COC1=CC=C2C=CC(O)=C(C(N3CCC(C)CC3)C3=CC=CC4=CC=CC=C34)C2=C1 spark 3.0 [] [] [] gram-negative +IAHSMIHINPJUKE-UHFFFAOYSA-N COC1=CC=C2C=CC(O)=C(C(N3CCC(C)CC3)C3=CC=CC=N3)C2=C1 spark 3.0 [] [] ['Alkaloids'] gram-negative +WZUJXVZQPZOEFE-RQJHMYQMSA-N OC(=O)CC[C@H]1NC(=O)[C@@H]2CCCN2C1=O spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WZUJXVZQPZOEFE-RNFRBKRXSA-N OC(=O)CC[C@H]1NC(=O)[C@H]2CCCN2C1=O spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +UBLWFFBGMBRBMC-DSYKOEDSSA-N C[C@@H](O)[C@H]1NC(=O)[C@@H]2CCCN2C1=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +OWOHLURDBZHNGG-YFKPBYRVSA-N O=C1CNC(=O)[C@@H]2CCCN12 spark 4.0 [] ['Lysine alkaloids', 'Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +WSLYCILIEOFQPK-WDSKDSINSA-N C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +WSLYCILIEOFQPK-RITPCOANSA-N C[C@H]1NC(=O)[C@@H]2CCCN2C1=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +NUWIAVSANIAUAA-BIIVOSGPSA-N O[C@H]1C[C@H]2N(C1)C(=O)[C@@H]1CCCN1C2=O spark 4.0 [] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +UMRSKLULIZVNSD-TUMDWCODSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(N)=O spark 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DPKBPPUFXKMACO-UEZOEHMMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(N)=O spark 3.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +COBQZEJNDMEFGS-LMHTZXMMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YTJSUGGFPFEERS-PEAPCRFPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(O)=O spark 3.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NFHYRSMQNOVMMA-GKYQWFPJSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(N)=O spark 3.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WNEGIIVSZOBGAR-UYLZBYKUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(N)=O spark 3.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UOYACELNTJSDCI-HJWYANADSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(O)=O spark 4.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QLONSXHOGHCPLZ-XOUTVXQKSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(N)=O spark 3.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YVLMPASCDWJBJF-RHXBLGEPSA-N CO[C@@]1(COC[C@@H](O)[C@@H](O)[C@H]1O)O[C@@H](CCC(C)(C)O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C spark 4.0 ['Ecdysteroids'] ['Steroids'] ['Terpenoids'] gram-negative +BCZZLBHGBORZCM-UHFFFAOYSA-N CCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCC)(CC3)CC4)(CC1)CC2 spark 5.0 gram-negative +POBGVCFSVYACDC-UHFFFAOYSA-N CCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCC)(CC3)CC4)(CC1)CC2 spark 5.0 gram-negative +IPFDNIBPMAVLCR-UHFFFAOYSA-N CCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCC)(CC3)CC4)(CC1)CC2 spark 5.0 gram-negative +NHPLMXQWCGAZHR-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 spark 5.0 gram-negative +ZPEYURPXRYWGHZ-LBPRGKRZSA-N CCOC(=O)C(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC3=C(N2)C=CC=C3)S1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XTOBVHZEYFCCQZ-ZETCQYMHSA-N CC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC(Br)=C(Br)N2)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ICPXSXGSVMAZIW-UHFFFAOYSA-N NC1=NC2=C(CC(CC2)NC(=O)C2=CC3=C(N2)C=CC=C3)C=N1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QMDHVWJSHLQPDK-VIFPVBQESA-N COC(=O)CC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC(Br)=CN2)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FSDKHDIOBLPZEK-ZETCQYMHSA-N NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC(Br)=CN2)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +BLVUHBPPOCCSKR-UHFFFAOYSA-N NC1=NC2=C(CC(CC2)NC(=O)C2=CC(Br)=CN2)C=N1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FATBXHJRJDCSPV-ZDUSSCGKSA-N COC(=O)CCC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC3=C(N2)C=CC=C3)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +XPBDSSHJVYDJEF-QMMMGPOBSA-N OC(=O)CC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC(Br)=CN2)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +VSXXOPMSOHOVTJ-JTQLQIEISA-N NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC3=C(N2)C=CC(Cl)=C3)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +UCJMXEGAUUPGHT-JTQLQIEISA-N NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC3=C(N2)C=CC(F)=C3)S1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QPMJHZUYYUJQOK-ZETCQYMHSA-N BrC1=C(Br)C=C(N1)C(=O)N[C@H]1CCC2=C(C1)SC1=NC(=O)CCN21 spark 4.0 [] [] ['Alkaloids'] gram-negative +POTUKOMZFDWDHQ-ZETCQYMHSA-N OC(=O)CCC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC(Cl)=C(Cl)N2)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +QALHKQTVOWHLQA-YFKPBYRVSA-N OC(=O)C(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC(Cl)=C(Cl)N2)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +VFRWNXQAZMHKQZ-UHFFFAOYSA-N NC1=NC2=C(CC(CC2)NC(=O)C2=CC(Br)=C(Br)N2)C=N1 spark 4.0 [] [] ['Alkaloids'] gram-negative +INRFCWJEFIPMRA-LURJTMIESA-N OC(=O)CC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC(Cl)=C(Cl)N2)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +RELYTUGZZNYKPH-QMMMGPOBSA-N COC(=O)CCC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC(Cl)=C(Cl)N2)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZIZJUBKMLJLWKX-LBPRGKRZSA-N OC(=O)CCC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC3=C(N2)C=CC=C3)S1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +BRNKNTNFLLNLPK-NSHDSACASA-N OC(=O)CC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC3=C(N2)C=CC=C3)S1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QKGIBJUSTSXRKF-LBPRGKRZSA-N COC(=O)CC(=O)NC1=NC2=C(C[C@H](CC2)NC(=O)C2=CC3=C(N2)C=CC=C3)S1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +JDRIHSSGXXPQER-ZCFIWIBFSA-N OC(=O)CC(=O)NC1=NC2=C(C[C@@H](CC2)NC(=O)C2=CC(Br)=C(Br)N2)S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +GGFQTCJZLNUSLA-UHFFFAOYSA-N CCCCCCCCS(=O)(=O)OCCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +VPPFVBGNJJHBHN-UHFFFAOYSA-N CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(COC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(O)=O spark 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HUQLPVHLDMAVNN-XDUYMOTMSA-N CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CN)C(C)OC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(O)=O spark 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AFHXBAQQUQCVGE-JQPKLAKDSA-N CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)[C@@H](CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CN)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(O)=O spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IEUGESJZFZPOCY-OZWOHPDUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(O)=O spark 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HUQLPVHLDMAVNN-UHFFFAOYSA-N CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CN)C(C)OC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(O)=O spark 6.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NRRWQFGMQBIGRJ-AXGRSTHOSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(O)=O spark 6.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IDRJHWORCCOCRE-QNGWXLTQSA-N NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C(N2)\C(=C2\C=CC\1=N2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 spark 3.0 [] [] ['Alkaloids'] gram-negative +FNUGBWUULHWQCC-UHFFFAOYSA-N NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=CC=C1)C1=CC=C(N)C=C1)\C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +CTRPHDCBMGIYEE-QNGWXLTQSA-N N[C@@H](CC1=CNC=N1)C(=O)NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)\C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +YLGQOVYZQBBMRD-QNGWXLTQSA-N NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(N)C=C1)C1=CC=C(N)C=C1)\C1=CC=C(N)C=C1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +ROCQFOKXGDHVTN-QNGWXLTQSA-N N[C@@H](CC1=CNC=N1)C(=O)NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(N)C=C1)C1=CC=C(N)C=C1)\C1=CC=C(N)C=C1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +REPFNYFEIOZRLM-UHFFFAOYSA-N NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(N)C=C1)C1=CC=C(N)C=C1)\C1=CC=C(N)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +NSCOPASYOISSAC-UHFFFAOYSA-N NC1=CC=C(C=C1)C1=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C(N2)\C(=C2\C=CC\1=N2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +MJQFGKMEVIZGGV-BHVANESWSA-N N[C@@H](CCCNC(N)=N)C(=O)NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(N)C=C1)C1=CC=C(N)C=C1)\C1=CC=C(N)C=C1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +NDMOGDZSPLMJSL-BHVANESWSA-N N[C@@H](CCCNC(N)=N)C(=O)NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)\C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +SWUBGXCCHOOZOM-CFOCFGCLSA-N NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=C(NC(=O)[C@@H](N)CCCCN)C=C1)C1=CC=C(NC(=O)[C@@H](N)CCCCN)C=C1)\C1=CC=C(NC(=O)[C@@H](N)CCCCN)C=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +CLELQCRRXAUQCR-COCZKOEFSA-N NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C(N2)\C(=C2\C=CC\1=N2)C1=CC=C(N)C=C1)C1=CC=C(NC(=O)[C@@H](N)CCCCN)C=C1)C1=CC=C(N)C=C1 spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +NCAYHIQCURUYNZ-COCZKOEFSA-N NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C(N2)\C(=C2\C=CC\1=N2)C1=CC=CC=C1)C1=CC=C(NC(=O)[C@@H](N)CCCCN)C=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +NLCGNXJAAZPBJH-QNGWXLTQSA-N NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=CC=C1)C1=CC=C(N)C=C1)\C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +OPKCKJGBNOSYFE-COCZKOEFSA-N NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C(N2)\C(=C2\C=CC\1=N2)C1=CC=C(NC(=O)[C@@H](N)CCCCN)C=C1)C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +BJEWBJITYZDQQD-UHFFFAOYSA-N NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)\C1=CC=C(N)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +JTPYZJATVSHDFV-OLCJBLMYSA-N NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C(N2)\C(=C2\C=CC\1=N2)C1=CC=C(N)C=C1)C1=CC=C(NC(=O)[C@@H](N)CCCCN)C=C1)C1=CC=C(NC(=O)[C@@H](N)CCCCN)C=C1 spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PJPPKIZWEIJLRB-QNGWXLTQSA-N NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C1=C2\C=CC(=N2)\C(=C2/N\C(\C=C2)=C(/C2=N/C(/C=C2)=C(\C2=CC=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)\C1=CC=C(N)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +HXBGZCUBAVAPQH-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(Cl)C=C4)C4=CC=C(O)C=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +MQGSDNXTXPAFQN-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(CC5=CC=C(F)C=C5)C4=S)C4=CC=CC(O)=C4)CC3)=C(F)C=C2C1=O spark 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QLPUZKODTZZNJE-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C(=S)N(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)N=C1C1=CC=CC=C1O spark 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YWBCNBXOQAQKBP-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(F)C=C4)C4=CC=CC=C4O)CC3)=C(F)C=C2C1=O spark 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AWRCPIJLDWVUIS-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C(=S)N(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)N=C1C1=CC=C(O)C=C1 spark 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UURUZYBZOWJUQI-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(F)C=C4)C4=CC=CC(O)=C4)CC3)=C(F)C=C2C1=O spark 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GYUGUUOHFHFQJI-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=CC=C4)C4=CC=C(O)C=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +MJLFBMRLSQLADY-UHFFFAOYSA-N COC1=CC=C(CN2C(=S)N(CN3CCN(CC3)C3=C(F)C=C4C(=O)C(=CN(C5CC5)C4=C3)C(O)=O)N=C2C2=CC=C(O)C=C2)C=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +SRVLXIGNEWWQGW-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(F)C=C4)C4=CC=C(O)C=C4)CC3)=C(F)C=C2C1=O spark 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DPBWJDMPRGVUQG-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(CC5=CC=CC=C5)C4=S)C4=CC=C(O)C=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +BBLOJEDPSMFYRZ-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C(=S)N(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)N=C1C1=CC=CC(O)=C1 spark 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KJVOASLDMOQYED-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(CC5=CC=C(Cl)C=C5)C4=S)C4=CC=CC(O)=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +DVMFXNLRFZJYGT-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(Cl)C=C4)C4=CC=CC(O)=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +XIJLJJOOJMZTBA-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=CC=C4)C4=CC=CC(O)=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +ZKVSNCWZCXEQCH-UHFFFAOYSA-N COC1=CC=C(CN2C(=S)N(CN3CCN(CC3)C3=C(F)C=C4C(=O)C(=CN(C5CC5)C4=C3)C(O)=O)N=C2C2=CC=CC=C2O)C=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +HEMGSBSTRYQADJ-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(CC5=CC=C(Cl)C=C5)C4=S)C4=CC=CC=C4O)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +ISCVHDSRMMEDJN-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(Cl)C=C4)C4=CC=CC=C4O)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +ZRHSTKDIBKKXHW-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(CC5=CC=CC=C5)C4=S)C4=CC=CC=C4O)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +TWFPTWOIRXXQAP-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=CC=C4)C4=CC=CC=C4O)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +VHOHXPLBXBARSJ-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(CC5=CC=C(F)C=C5)C4=S)C4=CC=CC=C4O)CC3)=C(F)C=C2C1=O spark 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WBYUUZAKDBFAAJ-UHFFFAOYSA-N COC1=CC=C(CN2C(=S)N(CN3CCN(CC3)C3=C(F)C=C4C(=O)C(=CN(C5CC5)C4=C3)C(O)=O)N=C2C2=CC=CC(O)=C2)C=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +XNPCOMKFKNBIDU-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(CC5=CC=CC=C5)C4=S)C4=CC=CC(O)=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +ZJLMTMVURWJAMM-RMKNXTFCSA-N CCCCNC(=O)\C=C\C1=CC=C(C=C1)[N+]([O-])=O spark 4.0 gram-negative +LOOFNZJUAWWIOM-VQHVLOKHSA-N CCCCNC(=O)\C=C\C1=CC=C(OC)C(OC)=C1 spark 4.0 ['Cinnamic acid amides'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +DGLCRRKUXKFLMY-SOFGYWHQSA-N COC1=CC=C(\C=C\C(=O)NCC#C)C=C1OC spark 4.0 gram-negative +AUWWPMMLDVYXTK-VMPITWQZSA-N [O-][N+](=O)C1=CC=C(\C=C\C(=O)NCC#C)C=C1 spark 4.0 gram-negative +QVBLEKJKZHLRJE-CMDGGOBGSA-N CCCCNC(=O)\C=C\C1=CC=C(C=C1)C#N spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GDMKBIXEIYPYBR-VMPITWQZSA-N CC(C)NC(=O)\C=C\C1=CC=C(C=C1)[N+]([O-])=O spark 4.0 gram-negative +GHYKZGICYMRAGB-VMPITWQZSA-N CCCNC(=O)\C=C\C1=CC=C(C=C1)[N+]([O-])=O spark 4.0 gram-negative +MHOHFXKZPIHDGE-YEQLPCBTSA-N CCCCCCCCCCCCCCCC(=O)OC1=CC=C(\C=C\C(=O)\C=C\C2=CC(OC)=C(OC(=O)CCCCCCCCCCCCCCC)C=C2)C=C1OC spark 3.0 [] [] [] gram-negative +WWCKZGQUKPCTIF-LLVKDONJSA-N COC(=O)OCCCCC[C@@H]1CC2=C(C)C(O)=CC(O)=C2C(=O)O1 spark 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +SGSNVQGXQWQASF-GFCCVEGCSA-N CC1=C2C[C@@H](CCCCCCCO)OC(=O)C2=C(O)C=C1O spark 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +KXNMENBGVIMBOX-GFCCVEGCSA-N CC(=O)CCCCC[C@@H]1CC2=C(C)C(O)=CC(O)=C2C(=O)O1 spark 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +SIHRNXQQXCSLEU-LLVKDONJSA-N CC1=C2C[C@@H](CCCCCCC(O)=O)OC(=O)C2=C(O)C=C1O spark 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +WDVHXCGXSFJFIS-TVKKRMFBSA-N CC(O)CCCCC[C@@H]1CC2=C(C)C(O)=CC(O)=C2C(=O)O1 spark 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CHHKGJIZUJUBDN-CYBMUJFWSA-N CCCCCCC[C@@H]1CC2=C(C)C(O)=CC(O)=C2CO1 spark 4.0 ['Azaphilones'] ['Chromanes'] ['Polyketides'] gram-negative +QWFOXNSUIHWDNJ-GFCCVEGCSA-N OC(=O)CCCCCC[C@@H]1CC2=CC(O)=CC(O)=C2C(=O)O1 spark 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +PSGHSHHNLUFFTL-FQEMRORKSA-N CC(NC(=O)C1(C)CCC\C=C/CCCC(C)(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2(C)CCC\C=C/CCCC(C)(NC(=O)C(CCCCN)NC(C)=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC3=CNC4=C3C=CC=C4)C(=O)N2)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)N1)C(=O)NC(CCCCN)C(N)=O spark 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RDBSIZZCNDONCF-FQEMRORKSA-N CC(NC(=O)C1(C)CCC\C=C/CCCC(C)(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2(C)CCC\C=C/CCCC(C)(NC(=O)C(CCCCN)NC(C)=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)N2)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=C2C=CC=C3)C(=O)N1)C(=O)NC(CCCCN)C(N)=O spark 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SDJTZYASSQJSSA-BASFJDSNSA-N CC(NC(=O)C1(C)CCC\C=C/CCCC(C)(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2(C)CCC\C=C/CCCC(C)(NC(=O)C(CCCCN)NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC3=CNC4=C3C=CC=C4)C(=O)N2)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)N1)C(=O)NC(CCCCN)C(N)=O spark 5.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BAQGNSMAHVYZBL-VKLCKXAGSA-N C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(N)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZVKBJXXKDSPJNG-HWAYABPNSA-N CC(NC(=O)C1(C)CCC\C=C/CCCC(C)(NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2(C)CCC\C=C/CCCC(C)(NC(=O)C(N)CCCCN)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC3=CNC4=C3C=CC=C4)C(=O)N2)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)N1)C(=O)NC(CCCCN)C(N)=O spark 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NZIGIVFXJHVCPC-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCCCCCCCC)=CC(C[N+]2=CC=CC=C2)=C1 spark 5.0 gram-negative +WQPVFZPALDNPPW-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCCCCCCCC)=CC(C[N+](C)(C)C)=C1 spark 5.0 gram-negative +ZSEPMEJEKADIHT-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCCCCCCCCCC)=CC(C[N+](C)(C)C)=C1 spark 4.0 gram-negative +HTDYNJDLZZWHDL-UHFFFAOYSA-N CCCCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCCCC)=CC(C[N+](C)(C)C)=C1 spark 4.0 gram-negative +WPVADCDVGBPYSA-UHFFFAOYSA-N CCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCC)=CC(C[N+](C)(C)C)=C1 spark 4.0 gram-negative +LERUJVUFUYMOKJ-UHFFFAOYSA-N CCCCCCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCCCCCC)=CC(C[N+]2=CC=CC=C2)=C1 spark 6.0 gram-negative +KFEYMMLAWHDDER-UHFFFAOYSA-N CCCCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCCCC)=CC(C[N+]2=CC=CC=C2)=C1 spark 5.0 gram-negative +QASIEHVSPAQTAO-UHFFFAOYSA-N CCCCCCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCCCCCC)=CC(C[N+](C)(C)C)=C1 spark 6.0 gram-negative +DUIBZCRQFGVYDM-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCCCCCCCCCC)=CC(C[N+]2=CC=CC=C2)=C1 spark 4.0 gram-negative +ZLXUFEDKMUMMFV-UHFFFAOYSA-N CCCCCCCC[N+](C)(C)CC1=CC(C[N+](C)(C)CCCCCCCC)=CC(C[N+]2=CC=CC=C2)=C1 spark 4.0 gram-negative +FQVGNCUGVCZQKO-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)NCC1OC(OC2C(O)C(N)CC(N)C2OC2OC(CN)C(O)C(O)C2N)C(O)C1OC1OC(CN)C(O)C(O)C1N spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +YMWMXLMWXWFCRE-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC=CC=C1OC2C1=CC=C(Cl)C=C1 spark 4.0 gram-negative +ISNGGYJEKNJOEO-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(Br)=CC(Br)=C1OC2C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +HVSFSZIVXAAAGO-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(I)=CC(I)=C1OC2C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +RYVWICOVWKWKLK-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(Br)=CC=C1OC2C1=CC=C(OC)C=C1 spark 4.0 gram-negative +FOOMDPOVADWASS-UHFFFAOYSA-N CCN(CC)[C+]1SC2=C(S1)C1=CC(Br)=CC=C1OC2C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +WMUMHAZHWIUBPN-KBPBESRZSA-N CCCCCCCCCCC[C@H](O)[C@H](C)N spark 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-negative +ZDKPDBDBNCWAON-NCIXMXDWSA-N CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NTSCGDGFHTUSND-IAAISCRRSA-N CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VXTQJCYNSUUTNU-HTUFUGHRSA-N CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 5.0 ['Peptaibols'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LDBCHEMELRUXJL-GIDUJCDVSA-N [O-][N+](=O)C1=CC=C(O1)\C=N\NC(=O)C1=CC=C(Cl)C(Cl)=C1 spark 5.0 gram-negative +CYNJIHJPJCWRES-VGOFMYFVSA-N [O-][N+](=O)C1=CC=C(O1)\C=N\NC(=O)C1=CC=C(F)C=C1 spark 5.0 gram-negative +PLVMESFOIKWDPG-UHFFFAOYSA-N CCCCOC1=CC=C(C=C1)C1=NN(C(O1)C1=CC=C(O1)[N+]([O-])=O)C(C)=O spark 5.0 gram-negative +SOLLZLYHDMCHDF-UHFFFAOYSA-N CC(=O)N1N=C(OC1C1=CC=C(O1)[N+]([O-])=O)C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +DYSSRTJQCPFEDJ-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C1=NN(C(O1)C1=CC=C(O1)[N+]([O-])=O)C(C)=O spark 5.0 gram-negative +DHJCKQGXKHQASD-UHFFFAOYSA-N CC(=O)N1N=C(OC1C1=CC=C(O1)[N+]([O-])=O)C1=C(Cl)C=C(Cl)C=C1 spark 5.0 gram-negative +COHWMTZRGAFORC-UHFFFAOYSA-N CC(=O)N1N=C(OC1C1=CC=C(O1)[N+]([O-])=O)C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +URCDUIGRLYQTAC-UHFFFAOYSA-N CC(=O)N1N=C(OC1C1=CC=C(O1)[N+]([O-])=O)C1=CC=C(C=C1)C#N spark 5.0 gram-negative +IIKMLWNDOPTHOK-GIDUJCDVSA-N [O-][N+](=O)C1=CC=C(O1)\C=N\NC(=O)C1=C(Cl)C=C(Cl)C=C1 spark 5.0 gram-negative +GDARPESXTKULBW-OVCLIPMQSA-N [O-][N+](=O)C1=CC=C(O1)\C=N\NC(=O)C1=CC=C(C=C1)C#N spark 5.0 gram-negative +VOQWOGPKYUVUCV-MHWRWJLKSA-N CCCOC1=CC=C(C=C1)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O spark 5.0 gram-negative +JGZJFANUYPISON-REZTVBANSA-N [O-][N+](=O)C1=CC=C(O1)\C=N\NC(=O)C1=CC=C(C=C1)C(F)(F)F spark 5.0 gram-negative +XBANVSJVBWRWOR-OQLLNIDSSA-N CCC1=CC=C(C=C1)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O spark 5.0 gram-negative +OKFBAMVVJFGBDA-VGOFMYFVSA-N NC1=CC=C(C=C1)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O spark 6.0 gram-negative +TVTTWOKDHXAHMH-VGOFMYFVSA-N [O-][N+](=O)C1=CC=C(O1)\C=N\NC(=O)C1=CC=C(Cl)C=C1 spark 5.0 gram-negative +LYPPZYXXXNFNMF-RIYZIHGNSA-N COC1=CC=C(C=C1)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O spark 5.0 gram-negative +YPCLBSZSSNQXIR-UHFFFAOYSA-N CC(=O)N1N=C(OC1C1=CC=C(O1)[N+]([O-])=O)C1=CC=C(F)C=C1 spark 5.0 gram-negative +LVBUVTHPOUAKGG-MHWRWJLKSA-N CCCC1=CC=C(C=C1)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O spark 5.0 gram-negative +WKRHMPKJMUUEFO-OQLLNIDSSA-N CN(C)C1=CC=C(C=C1)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O spark 5.0 gram-negative +LYSLESRMROZRNU-ITYLOYPMSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=C(C=C3)C(O)=O)C(=O)N2C1C1=CC=C(F)C=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +NQHLLXSOZSZOJZ-ITYLOYPMSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=C(C=C3)C(O)=O)C(=O)N2C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZHNYHAWKUAXLOE-ITYLOYPMSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=CC(=C3)C(O)=O)C(=O)N2C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +QOUIFCHSHUSXNX-XHPQRKPJSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=CC(=C3)C(O)=O)C(=O)N2C1C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +YVEHLQQJFZAIEL-JLPGSUDCSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(OCC(O)=O)C(OC)=C3)C(=O)N2C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +QHFCBXCITJVEBH-YUMHPJSZSA-N OC(=O)C1=CC(=CC=C1)C1=CC=C(O1)\C=C1/SC2=NC(=CC(N2C1=O)C1=CC=C(Cl)C=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +XVIHZAUTURWGEK-QRQIAZFYSA-N COC1=CC=C(C=C1)C1C=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=CC(=C3)C(O)=O)C(=O)N12)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +XSQDEOJNULNBPG-UNOMPAQXSA-N CCOC(=O)C1=C(C)N=C2S\C(=C/C3=CC=C(OCC(O)=O)C=C3)C(=O)N2C1C1=CC=C(Cl)C=C1 spark 4.0 [] [] [] gram-negative +SFHOCQSDTXNZSL-MOSHPQCFSA-N CCOC(=O)C1=C(C)N=C2S\C(=C/C3=CC=C(OCC(O)=O)C=C3)C(=O)N2C1C1=CC=C(OC)C=C1 spark 4.0 [] [] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +UOQLGGXEUFDIEF-KQWNVCNZSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(OCC(O)=O)C=C3)C(=O)N2C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +OUAYUKONMJMGCJ-HAHDFKILSA-N CCOC(=O)C1=C(C)N=C2S\C(=C/C3=CC=C(O3)C3=CC=CC(=C3)C(O)=O)C(=O)N2C1C1=CC=C(OC)C=C1 spark 4.0 [] [] [] gram-negative +KLSKLERLBBOMFZ-ITYLOYPMSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=CC(=C3)C(O)=O)C(=O)N2C1C1=CC=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1 spark 4.0 gram-negative +ZHRLMBQCLOBRPV-ITYLOYPMSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=CC(=C3)C(O)=O)C(=O)N2C1C1=CC=C(O)C=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +ODVSFTLQLIGOFB-PKAZHMFMSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC(=CC=C3)C(O)=O)C(=O)N2C1C1=CC2=C(OCO2)C=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +BPPUSHKUNZUGCC-ITYLOYPMSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=CC(=C3)C(O)=O)C(=O)N2C1C1=CC=C(F)C=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +MNPBIQHOPFNEHF-BKUYFWCQSA-N CCOC(=O)C1=C(C)N=C2S\C(=C/C3=CC=C(OCC(O)=O)C(OC)=C3)C(=O)N2C1C1=CC=C(OC)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZNLLBBKFAPDCRC-DIBXZPPDSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=C(C=C3)C(O)=O)C(=O)N2C1C1=CC=C(OC)C=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +GVLLZWHNXFSVCM-DIBXZPPDSA-N CCOC(=O)C1=C(N=C2S\C(=C/C3=CC=C(O3)C3=CC=CC(=C3)C(O)=O)C(=O)N2C1C1=CC=C(OC)C=C1)C1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +LDQFIYNIQYYGSV-YADHBBJMSA-N CN1[C@@H]2C3=C(C4=CNC=C4[C@]2(C)C2=C1C=CC(Cl)=C2)C1=C(N3)C=CC(Cl)=C1 spark 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HDSWTZRUKHSYDF-UHFFFAOYSA-N COC(=O)C1=C(C2=CNC3=C2C=C(Cl)C=C3)C(C2=CNC3=C2C=C(Cl)C=C3)=C(N1C)C(=O)OC spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +WTHPKNLNQHMHLV-UHFFFAOYSA-N COC(=O)C1=C(C(=CN1C)C1=CNC2=C1C=C(Cl)C=C2)C1=CNC2=C1C=C(Cl)C=C2 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +CMOISPAWONHXEH-QHCPKHFHSA-N CN1C=C(C2=CNC3=C2C=C(Cl)C=C3)C(=C1)[C@@]1(C)CN(C)C2=C1C=C(Cl)C=C2 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZVEJGLKGBBJKBW-PKTZIBPZSA-N CN1[C@@H]2C3=C(C4=C(N3)C=CC(Cl)=C4)C3=C(C)NC=C3[C@]2(C)C2=C1C=CC(Cl)=C2 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VOENECZXFQZIKA-PKTZIBPZSA-N CN1C=C2C(=C1)[C@@]1(C)[C@H](N(C)C3=C1C=C(Cl)C=C3)C1=C2C2=C(N1)C=CC(Cl)=C2 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KAAWANRWHLWZFV-RPWUZVMVSA-N CN1C=C2C(=C1C)C1=C(NC3=C1C=C(Cl)C=C3)[C@H]1N(C)C3=C(C=C(Cl)C=C3)[C@@]21C spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +ZTVZWEOOAHOBDR-YSMSDFMNSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(C(O)=C(C)C=C1C2=O)C1=C2C(=O)C3=C(C[C@@H](O)[C@@](C)(O)[C@@H]3O)C(=O)C2=C(O)C=C1OC spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +CITCDKZOBAZVCS-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C(OS(O)(=O)=O)=C3)C(=O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HPRQIJBYHJQTCF-WQQAWHSESA-N COC1=CC(O)=C2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)C3)C(=O)C2=C1C1=C2C(=O)C3=C(C[C@@H](O)[C@@](C)(O)[C@@H]3O)C(=O)C2=C(O)C=C1OC spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +IFLKWZMIHYZTTR-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C(O)=C3C3=C(OC)C=C4C(=O)C5=C(C=C(O)C(C)=C5)C(=O)C4=C3O)C(=O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YZSAXGKYJYWVOD-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C(O)=C3C3=C(OC)C=C(O)C4=C3C(=O)C3=C(C=C(O)C(C)=C3)C4=O)C(=O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +NDGIDBHYSCKXJM-CBDPYCFPSA-N COC1=CC(O)=C2C(=O)[C@H]3C[C@@H](O)[C@@](C)(O)[C@H](O)[C@@H]3[C@@H](O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +MLOZPTTXVAPEPM-YXLJTMCISA-N COC1=CC(O)=C2C(=O)C3=C[C@@H](O)[C@@](C)(O)[C@H](O)[C@@H]3[C@@H](O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +XWXRUPJCEUGPHV-ZIXMXCCESA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C(=C3)C(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +JQTNVWBFASHYGV-NLYGGHDJSA-N COC1=CC(O)=C2C(=O)C3=C(C[C@](C)(O)[C@H](O)C3)C(=O)C2=C1C1=C(OC)C=C2C(=O)C3=C(C[C@@H](O)[C@@](C)(O)C3)C(=O)C2=C1O spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +IGQRNPSFVHAGKN-AQGHMYMLSA-N COC1=CC(O)=C2C(=O)[C@]34O[C@]3([C@@H](O)[C@](C)(O)[C@H](O)[C@H]4O)C(=O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +PRZYHPLIQBYLCZ-KDOFPFPSSA-N COC1=CC(O)=C2C(=O)C3=C(C[C@](C)(O)[C@@H](C3)OC(C)=O)C(=O)C2=C1 spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +IEFTVHHVCNGFFB-CYFFLJPJSA-N COC1=CC(O)=C2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)C3)C(=O)C2=C1C1=C(OC)C=C2C(=O)C3=C(C[C@@H](O)[C@@](C)(O)C3)C(=O)C2=C1O spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +GYPNJHLHXZTDFI-AGMUGAOZSA-N COC1=CC(O)=C2C(=O)[C@H]3C[C@@H](O)[C@@](C)(O)C[C@@H]3[C@@H](O)C2=C1 spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YHXUFRJJYFYRSH-BVEPWEIPSA-N COC1=CC(O)=C2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(C=C(O)C(C)=C1)C2=O spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +IXBPWSPJMNOFJJ-IZDSXESFSA-N COC1=CC(O)=C2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C([C@@H](O)[C@H](O)[C@](C)(O)[C@H]1O)C2=O spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +PSGFKGASHCTNSI-BVEPWEIPSA-N COC1=CC(O)=C2C(=O)C3=C(C=C(C)C(O)=C3C3=C(OC)C=C4C(=O)C5=C([C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]5O)C(=O)C4=C3O)C(=O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +WYVKBAUSAOYEHR-DQJRHUNDSA-N COC1=CC(O)=C2C(=O)[C@H]3[C@H](O)[C@@H](O)[C@@](C)(O)[C@H](O)[C@@H]3[C@@H](O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +JOCYAISYJVQQMF-LGYFHBSQSA-N COC1=CC(O)=C2C(=O)[C@H]3C[C@@H](OC(C)=O)[C@@](C)(O)[C@H](O)[C@@H]3[C@@H](O)C2=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YMUYQXVUCQBXAD-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(C(O)=C(C)C=C1C2=O)C1=C2C(=O)C3=C(C=C(OC)C=C3O)C(=O)C2=CC(C)=C1O spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +FKTPLNFTYJEAAB-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C(O)=C1)C2=O spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BPRQLYKQBGTUJT-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)N(CCCN)CCCN spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +WRVVABNFJORGNG-VXKWHMMOSA-N N[C@@H](CC1=CC=CC=C1)C(=O)NCCCNCCCNC(=O)[C@@H](N)CC1=CC=CC=C1 spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +DMCZDECRFMHDEN-PXLJZGITSA-N CCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CC1=CC=CC=C1)CCCNC(=O)[C@@H](N)CC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CGQDLCIMTOGTQQ-CONSDPRKSA-N CCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CC1=CC=CC=C1)CCCNC(=O)[C@@H](N)CC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YWBKTNAXILFTMG-LQJZCPKCSA-N N[C@@H](CC1=CC=CC=C1)C(=O)NCCCN(CCCNC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)CC1=C2C=CC=CC2=CC=C1 spark 4.0 ['Dipeptides', 'Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +QLBBZKBOSZQTHS-YDAXCOIMSA-N CCCCCCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CC1=CC=CC=C1)CCCNC(=O)[C@@H](N)CC1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +RFFXKIZICAEOPB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCN spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +JLHNIIPZVWQFGB-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)N(CCCN)CCCN spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +URKFDYCRMSVGAY-UHFFFAOYSA-N CCCCCCCCCC(=O)N(CCCN)CCCN spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +TZJHMPIYNHJORW-LQJZCPKCSA-N CCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CC1=CC=CC=C1)CCCNC(=O)[C@@H](N)CC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BXCSULUXXZQZCV-DTXPUJKBSA-N N[C@@H](CC1=CC=CC=C1)C(=O)NCCCN(CCCNC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)[C@@H](N)CC1=CC=CC=C1 spark 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BFGNASMJLZHLGF-BCRBLDSWSA-N CCCCCCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CC1=CC=CC=C1)CCCNC(=O)[C@@H](N)CC1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LKMVVKWOEOPNNA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)N(CCCN)CCCN spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +SMEKOFCCRYVWBV-KCMORZRYSA-N C[C@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H](O)C1=C)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +HTVMZRDDOHBSER-XEYXDOPISA-N COC(=O)C1=CCC[C@H]2C34C[C@@H](O[C@H]3O[C@H](O)C12[C@H](CC4=C)OC(C)=O)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +YXIXITUSOJUAND-VZXMROHQSA-N C[C@@H]1C(=O)CC[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +XMGQNBFCAUFSGC-RXHMHPOJSA-N C\C(C=O)=C/C[C@H]1C(=C)CC[C@H]2[C@](C)(CO)[C@H](O)CC[C@]12C spark 4.0 ['Labdane diterpenoids', 'Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +POGFNKXITAADKD-ZPAHIADASA-N C\C(=C/CO)[C@@H]1C[C@H]2[C@](C)(O1)[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C spark 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +ZOVNGEHLBNZAPT-UDERSWLKSA-N C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)C[C@H](O)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids', 'Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +FTIIWSAYPGBNDS-ISZXVOLMSA-N COC(=O)C1=CCC[C@H]2[C@@]34C[C@@H](O[C@H]3O[C@@H](O)[C@@]12CC[C@@H]4C)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +BQEWXAMCMSCDQX-YBZCJVABSA-N COC(=O)C1=CCC[C@H]2[C@@]34C[C@@H](O[C@H]3O[C@@H](O)[C@@]12CCC4=C)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +BQEWXAMCMSCDQX-HDHGSYJOSA-N COC(=O)C1=CCC[C@H]2[C@@]34C[C@@H](O[C@H]3O[C@H](O)[C@@]12CCC4=C)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +NRQRCPXXKUAFKC-LUCRAQOWSA-N C=C1C[C@@H]2OC(=O)C3=CCC[C@H]4[C@]11C[C@@H](O[C@H]1OC(=O)[C@@]234)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +FTIIWSAYPGBNDS-KEIHQZBGSA-N COC(=O)C1=CCC[C@H]2[C@@]34C[C@@H](O[C@H]3O[C@H](O)[C@@]12CC[C@@H]4C)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +GNWZEPMTZKFXQV-IOFZNDEASA-N C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)CCC1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids', 'Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +HTVMZRDDOHBSER-FMVXECBXSA-N COC(=O)C1=CCC[C@H]2C34C[C@@H](O[C@H]3O[C@@H](O)C12[C@H](CC4=C)OC(C)=O)C1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +BDYLOGCFELETJN-STBIYBPSSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN(CN2CCCCC2)C(=S)N1\N=C\C1=CC=CO1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OPTDQROXDZOGHH-FABQOPTDSA-N COC1=CC=C(\C=N\N2C(CC3=CC=CC=C3NC3=C(Cl)C=CC=C3Cl)=NN3C2=NC2=C(C=CC=C2)C3=O)C=C1OC spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +XTPBBHGKYUNFGU-OKCVXOCRSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN2C(=NC3=C(C=CC=C3)C2=O)N1\N=C\C1=CC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +VWIOFCHCFCYBAX-FDAWAROLSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN(CN2CCCCC2)C(=S)N1\N=C\C1=CC=NC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LDWASGUZYVSISA-BIZUNTBRSA-N COC1=CC=C(\C=N\N2C(=S)N(CN3CCCCC3)N=C2CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BCGDKNCXWVZFTH-KCSSXMTESA-N COC1=CC=C(\C=N\N2C(=S)N(CN3CCOCC3)N=C2CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)C=C1OC spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SXFAJEGTLNCRCT-UHFFFAOYSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NNC(=S)N1N1C(SCC1=O)C1=CC=CO1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LJPCLCZFTGZWBT-DPNNOFEESA-N COC1=CC=C(\C=N\N2C(CC3=CC=CC=C3NC3=C(Cl)C=CC=C3Cl)=NN3C2=NC2=C(C=CC=C2)C3=O)C=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PMMMOEJVGZAZTA-UXHLAJHPSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN(CN2CCOCC2)C(=S)N1\N=C\C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +UULUVSDYTMBXNW-VTNSRFBWSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN2C(=NC3=C(C=CC=C3)C2=O)N1\N=C\C1=CC=NC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +FVUVXXCXJAEWER-KCSSXMTESA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN2C(=NC3=C(C=CC=C3)C2=O)N1\N=C\C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SNTYVBIXAYIDNU-UHFFFAOYSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NNC(=S)N1N1C(SCC1=O)C1=CC=NC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +PVXMBSAGGKXACH-UHFFFAOYSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NNC(=S)N1N1C(SCC1=O)C1=CC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LHTWWEGDIVCYNS-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1SCC(=O)N1N1C(=S)NN=C1CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +RZGHJTZDLCYUBD-UHFFFAOYSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NNC(=S)N1N1C(SCC1=O)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +NDTLNDYHSFQSJT-STBIYBPSSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN(CN2CCCCC2)C(=S)N1\N=C\C1=CC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BLJUMJLWUCHFPU-HNSNBQBZSA-N COC1=CC=C(\C=N\N2C(=S)N(CN3CCCCC3)N=C2CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)C=C1OC spark 5.0 [] [] ['Alkaloids'] gram-negative +TUKLCXJDQQPGTO-LQKURTRISA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN(CN2CCOCC2)C(=S)N1\N=C\C1=CC=CS1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZEBJOMUWXFTZQW-LQKURTRISA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN(CN2CCOCC2)C(=S)N1\N=C\C1=CC=CO1 spark 5.0 [] [] [] gram-negative +YEVCYPYWSHCNQL-FDAWAROLSA-N COC1=CC=C(\C=N\N2C(=S)N(CN3CCOCC3)N=C2CC2=CC=CC=C2NC2=C(Cl)C=CC=C2Cl)C=C1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RECYKBIPLBMVJF-OCSSWDANSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN(CN2CCOCC2)C(=S)N1\N=C\C1=CC=NC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +QWMMYJKFOPCXKG-OKCVXOCRSA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN2C(=NC3=C(C=CC=C3)C2=O)N1\N=C\C1=CC=CO1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KOJGLQXUZFPYAE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1SCC(=O)N1N1C(=S)NN=C1CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +TWAMTTDPDIMIPR-ZCTHSVRISA-N ClC1=CC=CC(Cl)=C1NC1=CC=CC=C1CC1=NN(CN2CCCCC2)C(=S)N1\N=C\C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +UNPWBBYTMMYTPY-UHFFFAOYSA-N CCNC(=O)NC1=NC=C(C(=O)NC2=CC=CN=C2)C(NC2=CC(O)=CC=C2)=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VCMMBCXIHDBFQW-UHFFFAOYSA-N CCN(CC)CCN1C(=N)N(CCCOC2=C(Cl)C=C(Cl)C=C2)C2=CC=CC=C12 spark 5.0 [] [] ['Alkaloids'] gram-negative +FRKHWADEOAIBHW-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=CC=C(N)C=C1 spark 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +URYZXCZEVVHLFE-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=CC=CC=C1C#N spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OVAHOTPTGMFMEV-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=C(C=CC=C1)C#N spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VQRJMJSKWYMBDP-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=CC=NC=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SJFYMIMJEODTNG-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=CC=C(F)C=C1 spark 4.0 ['Benzodiazepine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QBRWDTXRJWLALG-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=CC=CC=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +TVMNAEMEOIOATG-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=CC=NC=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MYOFLBOOAOCEJA-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=CC=C(F)C=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VFTUAMBCJYAMGX-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=CC=CC=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KLZBMBYHJIFRFK-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CCNC(=O)C(F)(F)F)CC1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GEVYUSHAKOOUER-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=NC2=C(N1)C=C(C=C2)C1=NC2=CC=C(C=C2N1)N1CCN(CC1)C1=NC=CC=N1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HJCWWMJQLITCKG-HRBFTXTFSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VUAOBKNHGLAQGP-VELSOTATSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NYOABDMVPOBYOQ-OUYXPRKWSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AWLXLOLEURZQRJ-IBUUYIBASA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LYAXAXAMMURDHB-JGCKOZHUSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GZMYWPGUKZPPKM-ZJWNLJTFSA-N NCCCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC1=CC2OC3=CC(N)=CC=C3C(C3=CC=CC=C3)=C2C=C1)C(N)=O spark 5.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-negative +XKQXKRQKGATKPZ-GBGBWPTHSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PREBQHWZIUHNGQ-JYVRSJRYSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NCEVOZFNYMRQFU-GBGBWPTHSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UANYRMVJAYZFCZ-GBGBWPTHSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YPIGLLKFSQIDDP-IMKBVMFZSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 5.0 [] ['Guanidine alkaloids'] ['Alkaloids'] gram-negative +MNMRSBPSTNMOQK-MAUBWLBLSA-N CCCCCCC(C)CC\C=C(/C)\C=C\C(=O)C(C)CCC1OC(=O)C(CCC(N)=O)NC(=O)C(C)CNC(=O)C(=C)NC(=O)C1C spark 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +NRHPLXVYFGEACJ-UHFFFAOYSA-N CC1=CC(=O)C=C(CC2=CC(O)=CC(O)=C2)O1 spark 4.0 ['4-pyrone derivatives'] ['Cyclic polyketides'] ['Polyketides'] gram-negative +OSPHTXUUCFLMQA-SECBINFHSA-N CC(=O)C[C@@H](O)CC1=CC2=CC(O)=CC(O)=C2C(=O)O1 spark 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +PJUXPMVQAZLJEX-UHFFFAOYSA-N OC(=O)CNC1=CC=CC=C1C(O)=O spark 4.0 ['Anthranillic acid derivatives'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CQXZVXNVRFIVCN-VXNVDRBHSA-N C[C@@H](O)C[C@@H](O)CC1=CC2=CC(O)=CC(O)=C2C(=O)O1 spark 4.0 ['Isocoumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +MCWXXMHWJGEDEY-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1CN1CCN(CC1)C1=CC=CC(Cl)=C1 spark 4.0 gram-negative +GQKKGJWDQGGZBL-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1CN1CCNCC1 spark 4.0 gram-negative +YZXSAEGVZNTPGB-UHFFFAOYSA-O CC(=O)N1CCN(CC2=C(O)ON=[N+]2C2=CC=C(C)C=C2)CC1 spark 4.0 gram-negative +IAFBWXVXYYFROG-UHFFFAOYSA-O CN1CCN(CC2=C(O)ON=[N+]2C2=CC=C(C)C=C2)CC1C1=CC=CC=C1 spark 3.0 gram-negative +MCQKFYOVSMOFJJ-UHFFFAOYSA-P CN1CCN(CC2=C(O)ON=[N+]2C2=CC=C(CC3=CC=C(C=C3)[N+]3=NOC(O)=C3CN3CCN(C)CC3)C=C2)CC1 spark 4.0 gram-negative +DGXKPSWOBXAXDS-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1CN1CCOCC1 spark 4.0 gram-negative +ZFJYXCLRPRBVDS-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1CN1CCN(CC1)C1=C(Cl)C(Cl)=CC=C1 spark 4.0 gram-negative +WAILCOGHJHWJPE-UHFFFAOYSA-P OC1=C(CN2CCCCC2)[N+](=NO1)C1=CC=C(CC2=CC=C(C=C2)[N+]2=NOC(O)=C2CN2CCCCC2)C=C1 spark 3.0 gram-negative +PNUGTUHYVJTSIK-UHFFFAOYSA-P OC1=C(CN2CCNCC2)[N+](=NO1)C1=CC=C(CC2=CC=C(C=C2)[N+]2=NOC(O)=C2CN2CCNCC2)C=C1 spark 4.0 gram-negative +DMRDMWDEECXAHJ-UHFFFAOYSA-P CC(=O)N1CCN(CC2=C(O)ON=[N+]2C2=CC=C(CC3=CC=C(C=C3)[N+]3=NOC(O)=C3CN3CCN(CC3)C(C)=O)C=C2)CC1 spark 4.0 gram-negative +PLRRQQFSFKEHCU-UHFFFAOYSA-P OC1=C(CN2CCN(CC2)C2=CC(Cl)=CC=C2)[N+](=NO1)C1=CC=C(CC2=CC=C(C=C2)[N+]2=NOC(O)=C2CN2CCN(CC2)C2=CC=CC(Cl)=C2)C=C1 spark 4.0 gram-negative +GBKGNSBBAGLCSR-UHFFFAOYSA-O CN1CCN(CC2=C(O)ON=[N+]2C2=CC=C(C)C=C2)CC1 spark 4.0 gram-negative +LXSNFYLXBSKJKJ-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1CN1CCN(CC1)C1=CC=CC=C1 spark 3.0 gram-negative +RKSXRTLYUFNQNX-UHFFFAOYSA-P OC1=C(CN2CCN(CC2)C2=CC=CC(Cl)=C2Cl)[N+](=NO1)C1=CC=C(CC2=CC=C(C=C2)[N+]2=NOC(O)=C2CN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)C=C1 spark 4.0 gram-negative +ZGQFBCCNVXJWLQ-UHFFFAOYSA-P CN1CCN(CC2=C(O)ON=[N+]2C2=CC=C(CC3=CC=C(C=C3)[N+]3=NOC(O)=C3CN3CCN(C)C(C3)C3=CC=CC=C3)C=C2)CC1C1=CC=CC=C1 spark 4.0 gram-negative +LNDUUFQJISAXGP-UHFFFAOYSA-P OC1=C(CN2CCN(CC2)C2=CC=CC=C2)[N+](=NO1)C1=CC=C(CC2=CC=C(C=C2)[N+]2=NOC(O)=C2CN2CCN(CC2)C2=CC=CC=C2)C=C1 spark 4.0 gram-negative +XMNXLCOQSBQWPV-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1CN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 spark 4.0 gram-negative +OLTCNCDNTQBANK-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1CN1CCN(CCOCCO)CC1 spark 3.0 gram-negative +CVZMZMNNJNCLDF-UHFFFAOYSA-P OC1=C(CN2CCOCC2)[N+](=NO1)C1=CC=C(CC2=CC=C(C=C2)[N+]2=NOC(O)=C2CN2CCOCC2)C=C1 spark 4.0 gram-negative +PVQJXFXBZVQTGR-UHFFFAOYSA-P OC1=C(CN2CCN(CC2)C2=NC3=C(SC4=C2C=CC=C4)C=CC=C3)[N+](=NO1)C1=CC=C(CC2=CC=C(C=C2)[N+]2=NOC(O)=C2CN2CCN(CC2)C2=NC3=C(SC4=C2C=CC=C4)C=CC=C3)C=C1 spark 4.0 gram-negative +PMMJRJXQEATCKS-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1CN1CCCCC1 spark 4.0 gram-negative +YESFMCKAHOVAGH-VCPQQGNGSA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](NC(=O)COCCOCCOC)C(C)C)C(C)C)C(=O)N[C@@H](C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VFKVTBCVGBOEEU-UHFFFAOYSA-N CC(=O)N1CCN(CC(=O)N2CCN(CC2)C2=CC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)CC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SOYKZGNRBRKWDM-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=CC=C(Cl)C=C2)C1=O spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FZWZULHUBJAERE-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=CC=C(C=C2)[N+]([O-])=O)C1=O spark 5.0 gram-negative +XQQPTHLXSIUDFM-UHFFFAOYSA-N COC1=CC(=CC=C1)N1CCN(CC(=O)N2CCN(CC2)C2=CC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)CC1 spark 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +FHPNNVFMQCHBES-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)C(=O)CN3CCN(CC3)C(C3=CC=CC=C3)C3=CC=CC=C3)=C(F)C=C2C1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +SNMRCAQEKUYVAJ-UHFFFAOYSA-N CCN1CCN(CC(=O)N2CCN(CC2)C2=CC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)CC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KQGJYNGABFMCEN-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=NC=CC=C2)C1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +VGHUZIPBPMYVIG-UHFFFAOYSA-N COC1=CC=C(C=C1OC)N1CCN(CC(=O)N2CCN(CC2)C2=CC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)CC1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UPJLRGVOERIBNC-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=CC=CC(O)=C2)C1=O spark 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QYYJPRXAVDEACR-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)C(=O)CN3CCN(CC3)C3=CC=C(F)C(F)=C3)=C(F)C=C2C1=O spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VSMWROXRBHBGTL-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=CC=CC(=C2)C(F)(F)F)C1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +KMMQVUBCGVVCOJ-UHFFFAOYSA-N CC(N1CCN(CC(=O)N2CCN(CC2)C2=CC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)CC1)C1=CC=CC=C1 spark 6.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KMPPUHAIOQECIA-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=NC=CC=N2)C1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +FNMHJXSEZYXBIB-UHFFFAOYSA-N CN(C)CCN1CCN(CC(=O)N2CCN(CC2)C2=CC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)CC1 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +PIQAUBPKZIMMAL-UHFFFAOYSA-N CC1=CC(=CC=C1)N1CCN(CC(=O)N2CCN(CC2)C2=CC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)CC1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KPSCBGDBMUSDJC-UHFFFAOYSA-N CN1CCN(CC(=O)N2CCN(CC2)C2=CC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)CC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CQDLVNWOCGKGKI-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC3=CC=CC=C3)CC2)C1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +MYBVHYJQNYTUEY-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=CC=CC=C2)C1=O spark 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UCKXCAQINZCPMR-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=CC=CC=C2Cl)C1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +HASLTIYSFWLXDN-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=CC=C(C=C2)C#N)C1=O spark 5.0 gram-negative +MMFFPMFZSRARIY-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)C(=O)CN2CCN(CC2)C2=CC=CC=C2C#N)C1=O spark 6.0 gram-negative +RHLBPERAMLIATA-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)C(=O)CN3CCN(CC3)C(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)=C(F)C=C2C1=O spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HYKOPRFUIQKMRR-CIFGJUBISA-N OC(=O)COC1=CC=C(\C=C2\S\C(=N/C3=CC=C(Cl)C=C3)N(C2=O)C2=CC=C(Cl)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HUFBBLXEHLZQSQ-ASCZMWPCSA-N COC1=CC(\C=C2\S\C(=N/C3=CC=C(Cl)C=C3)N(C2=O)C2=CC=C(Cl)C=C2)=CC=C1OCC(O)=O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +DZYMAABFFBOFLC-ACQOKJFWSA-N CCC1=CC=CC=C1\N=C1/S\C(=C\C2=CC=C(OCC(O)=O)C(OC)=C2)C(=O)N1C1=C(CC)C=CC=C1 spark 4.0 [] [] [] gram-negative +YIHABSCNQJFXOF-CVKDESKCSA-N OC(=O)C1=CC=C(COC2=CC=C(\C=C3\S\C(=N/C4=CC=C(Cl)C=C4)N(C3=O)C3=CC=C(Cl)C=C3)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MLMMMKRMMFFWIQ-VOYPSTMSSA-N OC(=O)C1=CC=C(\C=C2\S\C(=N/C3=CC=C(Cl)C=C3)N(C2=O)C2=CC=C(Cl)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KRQGJFAIDGNXSS-CIFGJUBISA-N OC(=O)COC1=CC=C(\C=C2\S\C(=N/C3=CC=C(Br)C=C3)N(C2=O)C2=CC=C(Br)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MCVFXWMDHUVAMM-VOYPSTMSSA-N OC(=O)C1=CC=C(\C=C2\S\C(=N/C3=CC=C(Br)C=C3)N(C2=O)C2=CC=C(Br)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PSCJIWSVYZZYSV-JJUHIMRNSA-N OC(=O)COC1=CC=C(\C=C2\S\C(=N/C3=CC=CC(Cl)=C3)N(C2=O)C2=CC(Cl)=CC=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SAKYBTFUWBZKRG-MIIQOVFOSA-N OC(=O)C1=CC=C(\C=C2\S\C(=N/C3=CC=CC=C3)N(C2=O)C2=CC=CC=C2)C=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LLKMHYDZDXYSDG-LPCFMYKTSA-N OC(=O)COC1=CC=C(\C=C2\S\C(=N/C3=CC=CC=C3)N(C2=O)C2=CC=CC=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OHSNKRRKYBJALD-CIFGJUBISA-N OC(=O)COC1=CC=C(\C=C2\S\C(=N/C3=CC=C(F)C=C3)N(C2=O)C2=CC=C(F)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +KJBAPJRGUNTGOX-CIFGJUBISA-N OC(=O)COC1=CC=C(\C=C2\S\C(=N/C3=CC=CC=C3Cl)N(C2=O)C2=C(Cl)C=CC=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +JHQUUEVCDORJQF-VOYPSTMSSA-N OC(=O)C1=CC=C(\C=C2\S\C(=N/C3=CC=C(F)C=C3)N(C2=O)C2=CC=C(F)C=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ICHTZDRFPNYELH-CIFGJUBISA-N OC(=O)COC1=CC(\C=C2\S\C(=N/C3=CC=C(Cl)C=C3)N(C2=O)C2=CC=C(Cl)C=C2)=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +UBWCHBQQXWASCP-RDQGNXHRSA-N C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UFVHZTXGFCIIHT-AHOTZFDRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O spark 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RAGAUMSAGBALAN-RMVTULOOSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QRNJJWANAZJCGN-UHFFFAOYSA-N COC1=CC=C(OC2=C(C=C3C=CC=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC(C)=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +SQUZGROXXZZWGB-UHFFFAOYSA-N CC1=CC2=CC(=C(OC3=CC=CC=C3)N=C2C=C1)C1=C(C#N)C2=NC3=C(C=CC=C3)N2C(N)=C1C#N spark 4.0 gram-negative +OOFZKECELRZBSY-UHFFFAOYSA-N CC1=CC2=C(C=C1)N1C(=N2)C(C#N)=C(C2=C(OC3=CC=CC=C3)N=C3C=CC=CC3=C2)C(C#N)=C1N spark 4.0 gram-negative +UNSLGEJJSISKPK-UHFFFAOYSA-N CC1=CC=C(OC2=C(C=C3C=CC=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +AMTYFUXKCHBUQC-UHFFFAOYSA-N COC1=CC2=CC(=C(OC3=CC=CC=C3)N=C2C=C1)C1=C(C#N)C2=NC3=C(C=CC=C3)N2C(N)=C1C#N spark 4.0 gram-negative +UAMBQLKRWRRXIT-UHFFFAOYSA-N CC1=CC=C(OC2=C(C=C3C=CC=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC(C)=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +CBSFQRNNBRLAMS-UHFFFAOYSA-N COC1=CC=C(OC2=C(C=C3C=C(OC)C=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +AAICWDHNTZSDHR-UHFFFAOYSA-N NC1=C(C#N)C(C2=C(OC3=CC=CC=C3)N=C3C=CC=CC3=C2)=C(C#N)C2=NC3=C(C=CC=C3)N12 spark 4.0 gram-negative +PQTJUHLAOIKTCF-UHFFFAOYSA-N COC1=CC=C(OC2=C(C=C3C=CC=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +YWOVKZTUIWMLNR-UHFFFAOYSA-N NC1=C(C#N)C(C2=C(OC3=CC=C(F)C=C3)N=C3C=CC=CC3=C2)=C(C#N)C2=NC3=C(C=CC=C3)N12 spark 4.0 gram-negative +OPSMYQHRRBEHII-UHFFFAOYSA-N COC1=CC=C(OC2=C(C=C3C=C(C)C=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +FYLYTRRPYSXEKZ-UHFFFAOYSA-N COC1=CC2=CC(=C(OC3=CC=C(C)C=C3)N=C2C=C1)C1=C(C#N)C2=NC3=C(C=CC=C3)N2C(N)=C1C#N spark 4.0 gram-negative +FMIOSMXMDNMGGV-UHFFFAOYSA-N COC1=CC2=CC(=C(OC3=CC=C(F)C=C3)N=C2C=C1)C1=C(C#N)C2=NC3=C(C=CC=C3)N2C(N)=C1C#N spark 4.0 gram-negative +ALCZDZMSGXWQCE-UHFFFAOYSA-N CC1=CC=C(OC2=C(C=C3C=C(C)C=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +FVOSWZPYRBYLHR-UHFFFAOYSA-N CC1=CC=C(OC2=C(C=C3C=C(C)C=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC(C)=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +PBXDSQQTQQJVHY-UHFFFAOYSA-N COC1=CC=C(OC2=C(C=C3C=C(C)C=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC(C)=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +YXHSISILBZHCDK-UHFFFAOYSA-N COC1=CC2=CC(=C(OC3=CC=C(C)C=C3)N=C2C=C1)C1=C(C#N)C2=NC3=C(C=CC(C)=C3)N2C(N)=C1C#N spark 4.0 gram-negative +VENIISMFUCGMEP-UHFFFAOYSA-N COC1=CC=C(OC2=C(C=C3C=C(OC)C=CC3=N2)C2=C(C#N)C3=NC4=C(C=CC(C)=C4)N3C(N)=C2C#N)C=C1 spark 4.0 gram-negative +SXTMMSPSOWMVSQ-UHFFFAOYSA-N CC1=CC2=C(C=C1)N1C(=N2)C(C#N)=C(C2=C(OC3=CC=CC=C3)N=C3C=CC(C)=CC3=C2)C(C#N)=C1N spark 4.0 gram-negative +OZTOMYIOSNLUHG-UHFFFAOYSA-N COC1=CC2=CC(=C(OC3=CC=CC=C3)N=C2C=C1)C1=C(C#N)C2=NC3=C(C=CC(C)=C3)N2C(N)=C1C#N spark 4.0 gram-negative +LGQZNTVBWDYIAO-LBBFAVEDSA-N CC(C)CC(NC(=O)C(NC(C)=O)C(C)O)C(=O)N[C@@H](CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC1(C)CCC\C=C/CCCC(NC(=O)C(NC(=O)CNC(=O)C(CCCCN)NC1=O)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(N)=O spark 4.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YEDAGTFNNZHJON-UHFFFAOYSA-N CCC(C)C(NC(=O)CNC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JSSZDSFCCDHDFZ-UHFFFAOYSA-N CCOC(=O)CCSC1=CC=C(C=C1)C(C)(C)C spark 4.0 [] [] [] gram-negative +PXHOSTSMXOPDRQ-UHFFFAOYSA-N CCOC(=O)CCC(=O)C1=CC=C(C=C1)C(C)(C)C spark 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids', 'Shikimates and Phenylpropanoids'] gram-negative +UGTOKFCNYKRYPH-WAYWQWQTSA-N OC(=O)\C=C/SC1=NC2=C(S1)C=CC=C2 spark 4.0 [] [] [] gram-negative +HKMWEKCQMICQHV-KHPPLWFESA-N CC(C)(C)C1=CC=C(S\C=C/C(=O)NC2CC2)C=C1 spark 4.0 [] [] [] gram-negative +IUUZCNPBEZCWGR-UHFFFAOYSA-N CCOC(=O)C1=C(C=CC=C1)C(=O)C1=CC=C(C=C1)C(C)(C)C spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PSMDTZKMHAIPIF-YPKPFQOOSA-N CC(C)(C)C1=CC=C(S\C=C/C(=O)NC2=CC=CC=C2)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MMCKGPICLFFPRP-KTKRTIGZSA-N CC(C)N(C(C)C)C(=O)\C=C/SC1=NC2=C(S1)C=CC=C2 spark 4.0 ['Phenylalanine-derived alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +SVDOHCDSMZGNDH-UHFFFAOYSA-N CCOC(=O)C#CC(=O)C1=CC=C(C=C1)C(C)(C)C spark 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-negative +SBGKGDBSOJEAGU-UHFFFAOYSA-N CC(N(CCC(N)=O)C(=O)C(CCCCNC(N)=N)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(C)=O)C1=CC=CC=C1 spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JGYLOSSWNKMYBI-CDPWIFDTSA-N CC(=O)N[C@@H](CCCCNC(N)=N)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCNC(N)=N)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCNC(N)=N)C(=O)N(CCC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PVPPQUAUJLPBOO-GTDIYTROSA-N CC(N(CCC(N)=O)C(=O)[C@H](CCCCN)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(C)=O)C1=CC=CC=C1 spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NQALVHCCNWTTGW-UHFFFAOYSA-N CC(N(CC(N)=O)C(=O)C(CCCCNC(N)=N)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(C)=O)C1=CC=CC=C1 spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YGOISUHKYUOCMO-IAQNRLOOSA-N CC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCNC(N)=N)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCNC(N)=N)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCNC(N)=N)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UCCGMYSAMJTNEH-SXCCRPOZSA-N CC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCNC(N)=N)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCNC(N)=N)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCNC(N)=N)C(=O)N(CCC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 6.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ATBMIILZTHODIA-UHFFFAOYSA-N CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCNC(N)=N)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCNC(N)=N)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCNC(N)=N)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SQYMGLDXMJNHMR-UHFFFAOYSA-N CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCNC(N)=N)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCNC(N)=N)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCNC(N)=N)C(=O)N(CC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JYCBDQVHVZSMKE-ANGOLSBTSA-N CC(N(CCC(N)=O)C(=O)[C@H](CCCCNC(N)=N)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CCN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(C)=O)C1=CC=CC=C1 spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NHDXRQLXQQMRLS-APZSNBAASA-N CC(N(CC(N)=O)C(=O)[C@H](CCCCN)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CN([C@@H](C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(C)=O)C1=CC=CC=C1 spark 6.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YCIMYPWFOVKWKK-RTXNNIDTSA-N C[C@H](N(CC(N)=O)C(=O)C(CCCCNC(N)=N)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(=O)CN(C(C)C1=CC=CC=C1)C(=O)C(CCCCNC(N)=N)NC(=O)CN([C@@H](C)C1=CC=CC=C1)C(=O)C(CCCCN)NC(C)=O)C1=CC=CC=C1 spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PJGYDYWHJRABJN-UHFFFAOYSA-N CC(=O)NC(CCCCNC(N)=N)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCNC(N)=N)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCNC(N)=N)C(=O)N(CC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WZUZZFAOMSITGS-MTVPDVBBSA-N CCOC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(/C)NC1=NC=C(Cl)C=N1)C2=O)C(C)(C)C spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QNTILXYVHLQIPJ-AOHITCTBSA-N C\C(NCCOC1=CC=CC=C1)=C1\C(=O)[C@@H]2CCCC(=O)N2C1=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +HOBUOJCVEMDTBI-BJBAFQHMSA-N CCCCCCCCCN\C(C)=C1\C(=O)N2[C@H](OC[C@]2(C(=O)OC)C1=O)C(C)(C)C spark 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +WRQFNOHTDUQITF-GYHWCHFESA-N CSCCC1N(C(C)=O)C(=O)\C(=C(\CC23CC4CC(CC(C4)C2)C3)NCC(C)(C)CN(C)C)C1=O spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +XYTLSTIIHYSTEH-GYHWCHFESA-N CCCCCCCCCC\C(NCCCOC(C)C)=C1/C(=O)C(CCSC)N(C(C)=O)C1=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +BRKYOFFINNRWTQ-JSVQFZOWSA-N CCCCOCCCN\C(C)=C1\C(=O)N2[C@H](OC[C@]2(C(=O)OCC)C1=O)C(C)(C)C spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +MYGDKYJXOQETQJ-CCLITGEPSA-N CCOC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(\CC13CC4CC(C)(CC(C)(C4)C1)C3)NC(C)CCCN(CC)CC)C2=O)C(C)(C)C spark 4.0 [] [] ['Terpenoids'] gram-negative +SMLDNFJVFAQNQX-DTMXIDCSSA-N CC(C)(C)[C@H]1OC[C@H]2N1C(=O)\C(=C(/NCCCCN)C1=CC=CC=C1)C2=O spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +WVQYYCDVFPTCLP-RWEWTDSWSA-N CCCCCCC(=O)N1CC(=O)\C(=C(/CCCOC2=CC=CC=C2)NCCCOC(C)C)C1=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +MAWWWEAHVUXWAB-ZZEZOPTASA-N CCCCCC\C(NC1=CC=C(C=C1)N1CCOCC1)=C1/C(=O)CNC1=O spark 5.0 [] [] ['Alkaloids'] gram-negative +BLWHVYMXEZQBKE-UKTHLTGXSA-N C\C(NCCOC1=CC=CC=C1Cl)=C1\C(=O)CNC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +MTJUDNKABGJXKF-BCKAYSTPSA-N COCCOC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(/C)NCCOC1=CC=CC=C1)C2=O)C(C)(C)C spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +KFYBGMYUCBXBBC-CGDBSRINSA-N CCOC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(/C)NCC1=CC=CC(CN3CCC(C)CC3)=C1)C2=O)C(C)(C)C spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +RDJWLTWZOGEURO-NXVVXOECSA-N CCCCCCN\C(=C1\C(=O)CNC1=O)C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ARBQFHVYGPHKOQ-PFOIOXRGSA-N COC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(\CCCOC1=CC=CC=C1)NCCN1CCCCC1)C2=O)C(C)(C)C spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +BCBPKICTVSKIDS-NFAKKFCNSA-N COC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(\CCCOC1=CC=CC=C1)NCCCOC(C)C)C2=O)C(C)(C)C spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +JFUQQHFJPAUNDQ-RDZNBLSBSA-N CCCCCC\C(N1CCCCC1)=C1\C(=O)N2[C@H](OC[C@]2(C(=O)OC)C1=O)C(C)(C)C spark 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +ODNNCDYBHLSCDZ-GWCNUVDCSA-N CC1CCCCN1CCCN\C(CC12CC3CC(C)(CC(C)(C3)C1)C2)=C1\C(=O)[C@@H]2CCCC(=O)N2C1=O spark 4.0 [] [] ['Terpenoids'] gram-negative +PENMWDGVFZGNIR-YCNYHXFESA-N CCN(CC)CCCC(C)N\C(CCCOC1=CC=CC=C1)=C1\C(=O)C(CC(C)C)N(C(=O)C2=CC=CC=C2)C1=O spark 4.0 [] [] [] gram-negative +IQSURTFAYCWETI-ATJXCDBQSA-N CCCCCCC(=O)N1CC(=O)\C(=C(/CCCCCC)NC2CCCCC2)C1=O spark 4.0 [] [] [] gram-negative +HXSXVEXLSIHUBH-RWEWTDSWSA-N CCCC(=O)N1CC(=O)\C(=C(/CCCCC2=CC=CC=C2)NC2CC(C)(C)N(C)C(C)(C)C2)C1=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +FZEHXUNDSWETDQ-RFBIWTDZSA-N CCCCCCCCCCC\C(NC1=CC=C(N)C=C1)=C1/C(=O)CN(CCCCCC)C1=O spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +BOUKUJQHUAVEGG-LNVKXUELSA-N CCCCCCCCCCCCC\C(NC1=CC=CC=C1)=C1/C(=O)CNC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +RYKMLBJAIOVHHI-JURZUMPTSA-N CCCCCCC\C=C\C(=O)N1C(CC(C)C)C(=O)\C(=C(\C)NC2=CC=C(C=C2)N2CCOCC2)C1=O spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +RCSPIHVDKKDDJG-ISEOZWQLSA-N COC(=O)[C@@]12CO[C@H](N1C(=O)\C(=C(/C)NC1=CC=CC=C1)C2=O)C(C)(C)C spark 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +PIICNAIOVVALQB-XDUBLRSXSA-N C\C(NCCOC1=CC=CC=C1Cl)=C1\C(=O)[C@@H]2CCCC(=O)N2C1=O spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +VMDHVNKRKOMRCT-VXPUYCOJSA-N O=C1CNC(=O)\C1=C(/NC1CCCCC1)C1=CC=CC2=CC=CC=C12 spark 4.0 [] [] [] gram-negative +USWOHHCBVXQXAN-BGHBSNEPSA-N C\C(NCCOC1=CC=CC=C1)=C1\C(=O)[C@@H]2CO[C@H](N2C1=O)C(C)(C)C spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +NAJNGLGXSFNPRY-LZOONNRGSA-N CCOC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(/C)N1CCN(CC1)C1CCCCC1)C2=O)C(C)(C)C spark 4.0 ['Quinolizidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +NMMKQHLQAAZUBQ-CZSQVKIFSA-N CCOC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(/C)NCC1=CC=C(C)O1)C2=O)C(C)(C)C spark 4.0 [] [] ['Amino acids and Peptides', 'Polyketides'] gram-negative +YMGOLNZJIIZLPP-JSVQFZOWSA-N CCOC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(/C)NCCCN1CCOCC1)C2=O)C(C)(C)C spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RFKWYSKVSWGLNJ-MRCUWXFGSA-N O=C1CNC(=O)\C1=C(/NCC1=CC=CC=C1)C1=CC=CC2=CC=CC=C12 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +MLWIIQSDVSEGEY-RFKXTKQTSA-N COC(=O)[C@@]12CO[C@H](N1C(=O)\C(=C(/C)NCC1CCC3CC1C3(C)C)C2=O)C(C)(C)C spark 4.0 [] [] ['Terpenoids'] gram-negative +WRCTWILNCJEYHN-ZHSFWFKYSA-N CCOC(=O)[C@]12CO[C@@H](N1C(=O)\C(=C(\CC13CC4CC(CC(C4)C1)C3)NCC(C)(C)CN(C)C)C2=O)C(C)(C)C spark 4.0 [] [] [] gram-negative +SZFYHQIXLKBEQD-QFIPXVFZSA-N CCCCCCN(CC1=CC=CC2=CC=CC=C12)C(=O)[C@@H](N)CCCCN spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +XGNUEQXADJONOI-NDEPHWFRSA-N CCCCCCCCCCCCN(CC1=CC=CC2=CC=CC=C12)C(=O)[C@@H](N)CCCCN spark 6.0 [] [] ['Alkaloids'] gram-negative +JJFRGZYZFWUNOH-DEOSSOPVSA-N CCCCCCCCCCCCN(CC1=CC=CC=C1)C(=O)[C@@H](N)CCCCN spark 5.0 [] [] ['Alkaloids'] gram-negative +XCYYZAMTWMFLKM-NRFANRHFSA-N CCN(CC1=C2C=CC=CC2=C(Cl)C2=CC=CC=C12)C(=O)[C@@H](N)CCCCN spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +AAOOEAPMLUGBQU-LJAQVGFWSA-N CCCCCCCCCCN(CC1=C2C=CC=CC2=C(Cl)C2=CC=CC=C12)C(=O)[C@@H](N)CCCCN spark 5.0 [] [] ['Alkaloids'] gram-negative +UPBGFUMVRYCOBB-FQEVSTJZSA-N CCCCN(CC1=CC=CC2=CC=CC=C12)C(=O)[C@@H](N)CCCCN spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +PUEHPSCSQZLYBX-DEOSSOPVSA-N CCCCCCCCN(CC1=CC=CC2=CC=CC=C12)C(=O)[C@@H](N)CCCCN spark 6.0 [] [] ['Alkaloids'] gram-negative +YOUCVCJFKCZYQM-SFHVURJKSA-N CCCCCCN(CC1=CC=CC=C1)C(=O)[C@@H](N)CCCCN spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +CDJSLPGFVFOYPW-FQEVSTJZSA-N CCCCCCCCN(CC1=CC=CC=C1)C(=O)[C@@H](N)CCCCN spark 5.0 [] [] ['Alkaloids'] gram-negative +MRSLIIDGHHWSDS-SANMLTNESA-N CCCCCCCCCCCCCCN(CC1=CC=CC=C1)C(=O)[C@@H](N)CCCCN spark 6.0 [] [] ['Alkaloids'] gram-negative +JRMQORPNWIBERX-QHCPKHFHSA-N CCCCN(CC1=C2C=CC=CC2=C(Cl)C2=CC=CC=C12)C(=O)[C@@H](N)CCCCN spark 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LRONWHDNWLWRSD-QFIPXVFZSA-N CCCCCCCCCCN(CC1=CC=CC=C1)C(=O)[C@@H](N)CCCCN spark 5.0 [] [] ['Alkaloids'] gram-negative +IHRSWLHFPBODAP-INIZCTEOSA-N CCCCN(CC1=CC=CC=C1)C(=O)[C@@H](N)CCCCN spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +HVWGMUBDUDMTAL-VWLOTQADSA-N CCCCCCN(CC1=C2C=CC=CC2=C(Cl)C2=CC=CC=C12)C(=O)[C@@H](N)CCCCN spark 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GYICOSRYDXZRMO-MHZLTWQESA-N CCCCCCCCN(CC1=C2C=CC=CC2=C(Cl)C2=CC=CC=C12)C(=O)[C@@H](N)CCCCN spark 6.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +QTEGLYPRTBMEON-BZJOXPNESA-N CC(C)CC(NC(C)=O)C(=O)NCCCCC(NC(=O)C(CC(C)C)NC(C)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)C(CC(C)C)NC(C)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCCC1C(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(CCCCNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCNC(=O)C(CC(C)C)NC(C)=O)NC(=O)C(CC(C)C)NC(C)=O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCNC(=O)C(CC(C)C)NC(C)=O)NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CCCCN)C(N)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZUJRLJQTVUYFGU-RCXWXZCESA-N CCC(C)C(N)C(=O)NCCCCC(NC(=O)C(N)C(C)CC)C(=O)NC(C(C)CC)C(=O)NCCCCC(NC(=O)C(NC(=O)C(CCCCNC(=O)C(N)C(C)CC)NC(=O)[C@@H](N)C(C)CC)C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NCCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCNC(=O)C(NC(=O)C(CCCCNC(=O)C(N)C(C)CC)NC(=O)C(N)C(C)CC)C(C)CC)NC(=O)C(NC(=O)C(CCCCNC(=O)C(N)C(C)CC)NC(=O)C(N)C(C)CC)C(C)CC)C(=O)NC(CCCCN)C(N)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NOXWYXKWIGEATP-NOWQFYKOSA-N CC(C)CC(N)C(=O)NC[C@H](NC(=O)C(N)CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CNC(=O)C(N)CC(C)C)NC(=O)C(N)CC(C)C)C(=O)N1CCCC1C(=O)NCC(NC(=O)[C@@H]1CCCN1C(=O)C(CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CNC(=O)[C@@H](N)CC(C)C)NC(=O)C(N)CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CNC(=O)C(N)CC(C)C)NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SFQJHIFUNGKBJF-PJRIBCRBSA-N CC(C)CC(NC(C)=O)C(=O)NCCCC[C@H](NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NCCCCC(NC(=O)C(CC(C)C)NC(=O)[C@H](CCCCNC(=O)C(CC(C)C)NC(C)=O)NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NCCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCNC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)[C@H](CC(C)C)NC(C)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)C(CC(C)C)NC(C)=O)NC(=O)C(CC(C)C)NC(C)=O)C(=O)NC(CCCCN)C(N)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XTMRUZQZXGRUBW-WLWFSKAHSA-N CC(C)C[C@H](N)C(=O)NCC(NC(=O)C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(NC(=O)C(CC(C)C)NC(=O)C(CNC(=O)[C@@H](N)CC(C)C)NC(=O)C(N)CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CNC(=O)C(CC(C)C)NC(=O)C(CNC(=O)[C@@H](N)CC(C)C)NC(=O)C(N)CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CNC(=O)C(N)CC(C)C)NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(N)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RMDVQIBUEFETNW-UWKLMKMXSA-N CC(C)CC(N)C(=O)NCCCCC(NC(=O)[C@@H](N)CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)C(N)CC(C)C)NC(=O)C(N)CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NCCCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCNC(=O)C(CCC(N)=O)NC(=O)C(CCCCNC(=O)C(N)CC(C)C)NC(=O)C(N)CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCNC(=O)C(N)CC(C)C)NC(=O)C(N)CC(C)C)C(=O)NC(CCCCN)C(N)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KSPJDANHPORLLC-LQFQNGICSA-P CCN1C=C[N+](CC2=CC(=C(O)C(\C=N\[C@@H]3CCCC[C@H]3\N=C\C3=CC(C[N+]4=CN(CC)C=C4)=CC(=C3O)C(C)(C)C)=C2)C(C)(C)C)=C1 spark 2.0 gram-negative +CVFBSWGHCKTXIK-KKLWWLSJSA-P CCCCN1C=C[N+](CC2=CC=C(O)C(\C=N\[C@@H]3CCCC[C@H]3\N=C\C3=CC(C[N+]4=CN(CCCC)C=C4)=CC=C3O)=C2)=C1 spark 2.0 gram-negative +QYKDUYCNHPNRAV-KKLWWLSJSA-P CC1=[N+](CC2=CC(=C(O)C(\C=N\[C@@H]3CCCC[C@H]3\N=C\C3=CC(C[N+]4=C(C)NC=C4)=CC(=C3O)C(C)(C)C)=C2)C(C)(C)C)C=CN1 spark 2.0 gram-negative +CLFKWIRZQWUEDS-XRSDMRJBSA-P CCCCN1C=C[N+](CC2=CC(=C(O)C(\C=N\[C@@H]3CCCC[C@H]3\N=C\C3=CC(C[N+]4=CN(CCCC)C=C4)=CC(=C3O)C(C)(C)C)=C2)C(C)(C)C)=C1 spark 2.0 gram-negative +DLCCRTAWIBYBHM-LOYHVIPDSA-P CCN1C=C[N+](CC2=CC=C(O)C(\C=N\[C@@H]3CCCC[C@H]3\N=C\C3=CC(C[N+]4=CN(CC)C=C4)=CC=C3O)=C2)=C1 spark 2.0 gram-negative +XHMDRMBSUIRIIE-VSGBNLITSA-P CC1=[N+](CC2=CC=C(O)C(\C=N\[C@@H]3CCCC[C@H]3\N=C\C3=CC(C[N+]4=C(C)NC=C4)=CC=C3O)=C2)C=CN1 spark 2.0 gram-negative +QLSPSEVSUCPQCC-GPAOKSBQSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2OCC(=O)NCCCCCNC(=O)CO[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +SJPNTQMFZJHMRM-DGBOHEKLSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2OCC(=O)NCCCNC(=O)CO[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +YXAQNOYHJOLCIN-UHFFFAOYSA-N CC1=NC=C(N1CCN1CCN(CC1)C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1)[N+]([O-])=O spark 4.0 gram-negative +WGMSOLUSNRTBMC-UHFFFAOYSA-N CC1=NC=C(N1CCN1CCN(CC1)C1=CC=C(F)C=C1)[N+]([O-])=O spark 4.0 gram-negative +UIBDXMJAGQYGAG-ZEXUOKMWSA-N C\C=C\C=C\C[C@@H]1C[C@@H]2\C=C\C(\C)=C\[C@H]3C=C[C@@H](O)[C@@H](O)[C@@H]3\C(C)=C\C=C[C@H]2C(=O)N1 spark 4.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +HFNMIOGEGCXSJX-BHBICBKASA-N C\C=C\C=C\C[C@@H]1C[C@H](O)[C@H]2[C@H]3[C@H](\C=C/C=C(C)/[C@H]4[C@H](O)[C@H](O)C=C[C@@H]4\C=C3/C)C(=O)N12 spark 4.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +FFBLFSFSCNGUGS-YSAKYZRKSA-N C\C=C\C=C\C[C@@H]1C\C=C\C=C(/C)\C=C\C=C/[C@@H](O)[C@@H](O)\C=C(/C)\C=C\C=CC(=O)N1 spark 4.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +ZBNBWEISXKHVHB-QDGVZVFDSA-N C\C=C\C=C\C[C@@H]1C\C=C\C=C(/C)\C=C\C=C/[C@@H](OC(C)=O)[C@@H](OC(C)=O)\C=C(/C)\C=C\C=CC(=O)N1 spark 4.0 ['Macrolide lactams'] ['Macrolides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +BMVXOLPUSUSDGE-UHFFFAOYSA-N ClC1C(N(NCC2=NC3=CC=CC=C3C(=O)N2NC(=O)C2=CC=NC=C2)C1=O)C1=C(Cl)C=CC=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PTDAMYNMKJEMQA-UHFFFAOYSA-N CCC1=CC=C(C=C1)C1C(Cl)C(=O)N1NCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C1=CC=NC=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VUJBJRVCNHGYRZ-UHFFFAOYSA-N ClC1C(N(NCC2=NC3=CC=CC=C3C(=O)N2NC(=O)C2=CC=NC=C2)C1=O)C1=CC=CC=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +TWRRNPMSDPIPJP-UHFFFAOYSA-N [O-][N+](=O)C1=C(C=CC=C1)C1C(Cl)C(=O)N1NCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C1=CC=NC=C1 spark 4.0 gram-negative +FTYXSZPYAJJODB-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)C1C(Cl)C(=O)N1NCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C1=CC=NC=C1 spark 4.0 gram-negative +FKNYWDAASFGMCN-UHFFFAOYSA-N ClC1C(N(NCC2=NC3=CC=CC=C3C(=O)N2NC(=O)C2=CC=NC=C2)C1=O)C1=CC=C(Cl)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +DHFNEDWWZBONJI-UHFFFAOYSA-N OC1=CC=C(C=C1)C1C(Cl)C(=O)N1NCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C1=CC=NC=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +CLXBDVGUXHOXOW-UHFFFAOYSA-N COC1=CC=C(C=C1)C1C(Cl)C(=O)N1NCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C1=CC=NC=C1 spark 3.0 [] [] ['Alkaloids'] gram-negative +ZDVVVCZZLZPYBA-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC(=C1)C1C(Cl)C(=O)N1NCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C1=CC=NC=C1 spark 4.0 gram-negative +LNUKESRXBVBCBT-UHFFFAOYSA-N OC1=C(C=CC=C1)C1C(Cl)C(=O)N1NCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C1=CC=NC=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +BYKPXRNSLLKYHR-UHFFFAOYSA-N ClC1C(N(NCC2=NC3=CC=CC=C3C(=O)N2NC(=O)C2=CC=NC=C2)C1=O)C1=CC=C(Br)C=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LLQYHAMTGKVGJL-PXFBKDBBSA-N C\C(=N/N1C(=O)C(C#N)=C(C2=CC=CC=C2O)C(C#N)=C1\N=C\C1=CC=CC=C1O)C1=NC2=C(N1)C=CC=C2 spark 4.0 gram-negative +LZNVQCOBPCKHHN-PXFBKDBBSA-N C\C(=N/N1C(=O)C(C#N)=C(C2=CC=CC=C2O)C(C#N)=C1\N=C\C1=CC=CC(O)=C1)C1=NC2=C(N1)C=CC=C2 spark 4.0 gram-negative +XSMDPJOMEBGZGP-PXFBKDBBSA-N C\C(=N/N1C(=O)C(C#N)=C(C2=CC=CC=C2O)C(C#N)=C1\N=C\C1=CC=C(C=C1)[N+]([O-])=O)C1=NC2=C(N1)C=CC=C2 spark 4.0 gram-negative +BMDIXRDDLGBIPP-ZTYKHXBDSA-N C\C(=N/N1C(=O)C(C#N)=C(C2=CC=CC=C2O)C(C#N)=C1\N=C\C1=CC=C(Cl)C=C1)C1=NC2=C(N1)C=CC=C2 spark 4.0 gram-negative +CZXIMKNURFWEBT-ZTYKHXBDSA-N COC1=CC(\C=N\C2=C(C#N)C(C3=CC=CC=C3O)=C(C#N)C(=O)N2\N=C(/C)C2=NC3=C(N2)C=CC=C3)=CC=C1O spark 4.0 gram-negative +PQPYLWJOKIKMLG-KFXNFHRMSA-N COC1=CC(\C=N\C2=C(C#N)C(C3=CC=CC=C3O)=C(C#N)C(=O)N2\N=C(/C)C2=NC3=C(N2)C=CC=C3)=CC(OC)=C1OC spark 4.0 gram-negative +QAGSGSCECDUSKA-PXFBKDBBSA-N C\C(=N/N1C(=O)C(C#N)=C(C2=CC=CC=C2O)C(C#N)=C1\N=C\C1=CC=C(O)C=C1)C1=NC2=C(N1)C=CC=C2 spark 4.0 gram-negative +WEIUSTQAKBMXKQ-RLFVTUOHSA-N CN(C)C1=CC=C(\C=N\C2=C(C#N)C(C3=CC=CC=C3O)=C(C#N)C(=O)N2\N=C(/C)C2=NC3=C(N2)C=CC=C3)C=C1 spark 4.0 gram-negative +KMWGBCIZRBJIBQ-KZUJHUBCSA-N C\C(=N/N1C(=O)C(C#N)=C(C2=CC=CC=C2O)C(C#N)=C1\N=C\C1=CC=CC=C1)C1=NC2=C(N1)C=CC=C2 spark 4.0 gram-negative +DJDWCLYITZQTSQ-PXFBKDBBSA-N C\C(=N/N1C(=O)C(C#N)=C(C2=CC=CC=C2O)C(C#N)=C1\N=C\C1=CC(=CC=C1)[N+]([O-])=O)C1=NC2=C(N1)C=CC=C2 spark 3.0 gram-negative +GJFPAYUILQGNFV-ZTYKHXBDSA-N C\C(=N/N1C(=O)C(C#N)=C(C2=CC=CC=C2O)C(C#N)=C1\N=C\C1=CC=CC=C1Cl)C1=NC2=C(N1)C=CC=C2 spark 4.0 gram-negative +AIUQXNCJDPQOBV-KUHUBIRLSA-N CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)C1=NC(=CO1)C(=O)NC1=CC=C(F)C(F)=C1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +QOCJSQKGEIDNJO-BEFAXECRSA-N CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)C1=NC(=CO1)C(=O)NC1=CC=C(F)C=C1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +IHBNEZQRWFGSDB-QRWLVFNGSA-N CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)C1=NC(=CO1)C(=O)NC1=CC=C2OCOC2=C1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UHGWNJGWPSDAIH-KDOFPFPSSA-N CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)C1=NC(=CO1)C(=O)NC1=CC=C(F)C=N1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +NGDLAVLFAQLRGA-XLIONFOSSA-N CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)C1=NC(=CO1)C(=O)NC1=CC=C(C)C=C1 spark 4.0 ['Simple amide alkaloids'] ['Peptide alkaloids'] ['Alkaloids'] gram-negative +BLCPTAKVUXEUBE-UHFFFAOYSA-N COC1=CC=CC2=C1OC(=O)C(=C2)C1=NC=C(C=C1)C(=O)C1=CC(Cl)=CC=C1O spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +DATDTFJBCJABES-UHFFFAOYSA-N OC1=CC=C(Cl)C=C1C(=O)C1=CN=C(C=C1)C1=CC2=C(OC1=O)C=CC(Br)=C2 spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +IENZPKQHRLWEGJ-UHFFFAOYSA-N COC1=CC=CC2=C1OC(=O)C(=C2)C1=NC=C(C=C1)C(=O)C1=CC=CC=C1O spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +FQMNZHOAVFPAGR-UHFFFAOYSA-N CC1=CC=C(O)C(=C1)C(=O)C1=CN=C(C=C1)C1=CC2=C(OC1=O)C=CC1=CC=CC=C21 spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +BJLIUXOTLCZEBV-UHFFFAOYSA-N OC1=CC=CC=C1C(=O)C1=CN=C(C=C1)C1=CC2=C(OC1=O)C=CC1=CC=CC=C21 spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +VAMZHXJNVXTEFR-UHFFFAOYSA-N OC1=C(C=CC=C1)C(=O)C1=CN=C(C=C1)C1=CC2=CC=CC=C2OC1=O spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +OHXGVCXYQCHDIH-UHFFFAOYSA-N OC1=CC=C(Cl)C=C1C(=O)C1=CN=C(C=C1)C1=CC2=C(OC1=O)C=CC=C2 spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +VQCCNHUJVQLJNN-UHFFFAOYSA-N OC1=CC=CC=C1C(=O)C1=CN=C(C=C1)C1=CC2=C(OC1=O)C=CC(Br)=C2 spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +UPRQAZUUSICPMF-UHFFFAOYSA-N OC1=CC=C(Cl)C=C1C(=O)C1=CN=C(C=C1)C1=CC2=C(OC1=O)C=CC1=CC=CC=C21 spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LQDKOEDWRVWZBJ-UHFFFAOYSA-N CCOC(=O)C(C(=O)C1=CC=CO1)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +HEQUKAGAAUBDBS-UHFFFAOYSA-N ClC1=C(C=CC=N1)C(=O)C(C#N)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 gram-negative +VSHVGCJHWDYJPZ-UHFFFAOYSA-N CCOC(=O)C(C(=O)C1=CC=CC=C1C)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QLJPBTRITJUXDT-UHFFFAOYSA-N CCOC(=O)C(C(=O)C1=CC(F)=C(Cl)N=C1Cl)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DHDZOCANNNBJCD-UHFFFAOYSA-N CC1=CC=CC=C1C#CC#N spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +FUYPEJWEFQXIQL-UHFFFAOYSA-N CCOC(=O)C(C(=O)C1=CC=C(Cl)N=C1)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PEDHSFRLWMMRTQ-UHFFFAOYSA-N CC(C)(C)C(=O)C(C#N)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 gram-negative +JWFWTPJWQIMMCZ-UHFFFAOYSA-N O=C(C(C#N)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CO1 spark 4.0 gram-negative +SONVSOUGLPNODC-UHFFFAOYSA-N FC1=C(Cl)N=C(Cl)C(=C1)C(=O)C(C#N)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 gram-negative +JYNGREKOCXYYKZ-UHFFFAOYSA-N ClC1=CC=C(C=N1)C(=O)C(C#N)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 gram-negative +DHKYHKCEXVFHEE-UHFFFAOYSA-N CC(C)OC(=O)C(C(=O)C1=CC=C(Cl)N=C1)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MRZIMRQBXLWZCF-UHFFFAOYSA-N CC1=CC=CC=C1C(=O)C(C#N)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 gram-negative +PSHATOHCYFHHIK-UHFFFAOYSA-N CCOC(=O)C(C(=O)C(C)(C)C)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +AZGAKKIDQLQIOT-UHFFFAOYSA-N CCOC(=O)C(C(=O)C1=CC=CN=C1Cl)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +RGNBZXXOZLEHMB-UHFFFAOYSA-N CC(C)OC(=O)C(C(=O)C1=CC(F)=C(Cl)N=C1Cl)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +SXBCMQIOTWQRFJ-UHFFFAOYSA-N CC(C)OC(=O)C(C(=O)C1=CC=CO1)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YZYHMKXPIFNSRG-UHFFFAOYSA-N CC(C)OC(=O)C(C(=O)C(C)(C)C)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CWXGWDMRDPUIRJ-UHFFFAOYSA-N CCOC(=O)C#CC1=CC=CC=C1C spark 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-negative +CZYRGTVHKKGDCK-UHFFFAOYSA-N CCOC(=O)C#CC(C)(C)C spark 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-negative +PYDWGMYSYLMXQC-UHFFFAOYSA-N COC1=CC=C(C=C1)C1NC(=S)NC(C)=C1C(=O)NC1=C(C)C=C(C)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +HLDLBYCSKBKEGE-UHFFFAOYSA-N CC1=CC(C)=C(NC(=O)C2=C(C)NC(=S)NC2C2=CC=C(C=C2)[N+]([O-])=O)C=C1 spark 4.0 gram-negative +QBGYLMDNBHEACL-UHFFFAOYSA-N CC1=CC(C)=C(NC(=O)C2=C(C)NC(=S)NC2C2=CC=C(Cl)C=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +XDEKRCRFUUPNAM-UHFFFAOYSA-N CC1=CC(C)=C(NC(=O)C2=C(C)NC(=S)NC2C2=CC(O)=CC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +UBSRTACYVMJHNG-UHFFFAOYSA-N CC1=CC(C)=C(NC(=O)C2=C(C)NC(=S)NC2C2=C(O)C=CC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +GKBDDZYGGNZNBI-UHFFFAOYSA-N CC1=CC(C)=C(NC(=O)C2=C(C)NC(=S)NC2C2=CC(=CC=C2)[N+]([O-])=O)C=C1 spark 4.0 gram-negative +RWMDAJDCHJKXFL-UHFFFAOYSA-N CC1=CC(C)=C(NC(=O)C2=C(C)NC(=S)NC2C2=C(C=CC=C2)[N+]([O-])=O)C=C1 spark 4.0 gram-negative +ODEHRNJUBQBLKL-UHFFFAOYSA-N CC1=CC(C)=C(NC(=O)C2=C(C)NC(=S)NC2C2=CC(Cl)=CC=C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +NQHLMXQNWBPSGA-UHFFFAOYSA-N NCCCOC1=CC(=CC(OCCCN)=C1)N1C=C(N=N1)C1=CC=C2C(C=CC3=CC(=CC=C23)C2=CN(N=N2)C2=CC(OCCCN)=CC(OCCCN)=C2)=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RVTQMXQNXGSNEG-UHFFFAOYSA-N NCCCOC1=CC(=CC(OCCCN)=C1)N1C=C(N=N1)C1=CC2=CC(=CC=C2C=C1)C1=CN(N=N1)C1=CC(OCCCN)=CC(OCCCN)=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +MHPVTYIOHAUOCW-UHFFFAOYSA-N NCCCOC1=CC=C(C=C1OCCCN)N1C=C(N=N1)C1=CC2=CC(=CC=C2C=C1)C1=CN(N=N1)C1=CC(OCCCN)=C(OCCCN)C=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +AMWNBFDHOJHTMK-UHFFFAOYSA-N NCCCOC1=CC=C(C=C1OCCCN)N1C=C(N=N1)C1=CC(=CC=C1)C1=CN(N=N1)C1=CC(OCCCN)=C(OCCCN)C=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +GAMHBXYJUBQWQK-UHFFFAOYSA-N NCCCOC1=CC(=CC=C1)N1C=C(N=N1)C1=CC(=CC=C1)C1=CN(N=N1)C1=CC(OCCCN)=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +RLDVTOIJAXJPIT-UHFFFAOYSA-N NCCCOC1=CC(=CC=C1)N1C=C(N=N1)C1=CC2=CC(=CC=C2C=C1)C1=CN(N=N1)C1=CC(OCCCN)=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +GEAAMYFNKWHATF-UHFFFAOYSA-N NCCCOC1=CC=C(C=C1OCCCN)N1C=C(N=N1)C1=CC2=CC(=CC=C2C=C1)C1=CN(N=N1)C1=CC(OCCCN)=C(OCCCN)C(OCCCN)=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +QKVWKSDVGVWGKD-UHFFFAOYSA-N NCCCOC1=CC(=CC(OCCCN)=C1OCCCN)N1C=C(N=N1)C1=CC2=CC(=CC=C2C=C1)C1=CN(N=N1)C1=CC(OCCCN)=C(OCCCN)C(OCCCN)=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VACUFUIOFGHWAB-UHFFFAOYSA-N SC1=NN=C(N1NC(=O)CC1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1 spark 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RHMWKNYYMDMIQO-UHFFFAOYSA-N SC1=NN=C(N1NC(=O)C1=CC=CC(Cl)=C1)C1=C2C=CC=CC2=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +NOZTXKPOILRNQZ-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=CC=C1)C(=O)NN1C(S)=NN=C1C1=C2C=CC=CC2=CC=C1 spark 4.0 gram-negative +LBRZYWBELPUVKO-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)C(=O)NN1C(S)=NN=C1C1=C2C=CC=CC2=CC=C1 spark 4.0 gram-negative +OZOUOODPYXUZDJ-UHFFFAOYSA-N SC1=NN=C(N1NC(=O)COC1=CC=C2C=CC=CC2=C1)C1=C2C=CC=CC2=CC=C1 spark 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UHJHOWLRKDYZQF-UHFFFAOYSA-N CC1=CC=CC=C1C(=O)NN1C(S)=NN=C1C1=C2C=CC=CC2=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QTAJTAZZDVPRQQ-UHFFFAOYSA-N COC1=CC=CC=C1C(=O)NN1C(S)=NN=C1C1=C2C=CC=CC2=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +YZZLQRJVEUXMEC-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC2=CC=C(C=C12)C(=O)NN1C(S)=NN=C1C1=C2C=CC=CC2=CC=C1 spark 4.0 gram-negative +DLUGUYHEDQKWHG-UHFFFAOYSA-N OC1=CC=CC=C1C(=O)NN1C(S)=NN=C1C1=C2C=CC=CC2=CC=C1 spark 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +QQQCHPWNWJCTDD-UHFFFAOYSA-N SC1=NN=C(N1NC(=O)C1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1 spark 3.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +XDPBOLDHHNGQTG-UHFFFAOYSA-N OC1=CC=C(C=C1)C(=O)NN1C(S)=NN=C1C1=C2C=CC=CC2=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +CFDNDDBZGWGBQV-UHFFFAOYSA-N SC1=NN=C(N1NC(=O)C1=CC=CC=C1Cl)C1=C2C=CC=CC2=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +VSEDMKLEGULBLI-CJLVFECKSA-N CC1=NN(C2=NC3=CC=C(Cl)C=C3S2)C(=O)\C1=N\NC1=CC=CC=C1C spark 4.0 [] [] ['Alkaloids'] gram-negative +XSFSQWUPMKCFPZ-PXLXIMEGSA-N CC1=NN(C2=NC3=CC=C(Cl)C=C3S2)C(=O)\C1=N\NC1=CC=C(F)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WZJIEZKWTWIFCL-CJLVFECKSA-N COC1=CC=C(N\N=C2/C(C)=NN(C2=O)C2=NC3=CC=C(Cl)C=C3S2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +SSDAIKPWLTVXST-PXLXIMEGSA-N CC1=NN(C2=NC3=CC=C(Cl)C=C3S2)C(=O)\C1=N\NC1=CC=C(Cl)C=C1 spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JPUBYUQARGIZPC-PXLXIMEGSA-N CC1=NN(C2=NC3=CC=C(Cl)C=C3S2)C(=O)\C1=N\NC1=CC=C(Br)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +MPQLHPBHECVLCS-QZQOTICOSA-N CC1=C(\N=N\C2=C(O)C=CC=C2)C(=O)N(N1)C1=NC2=CC=C(Cl)C=C2S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +VDXVGXMQGYYBKK-PXLXIMEGSA-N CC1=NN(C2=NC3=CC=C(Cl)C=C3S2)C(=O)\C1=N\NC1=C(C=CC=C1)C(O)=O spark 4.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +LTLHIELTHZNYGC-QURGRASLSA-N CC1=C(\N=N\C2=CC=CC=C2Cl)C(=O)N(N1)C1=NC2=CC=C(Cl)C=C2S1 spark 4.0 [] [] ['Alkaloids'] gram-negative +QNUWFOHBAXZZLK-CJLVFECKSA-N CC1=NN(C2=NC3=CC=C(Cl)C=C3S2)C(=O)\C1=N\NC1=CC=C(C)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZWQYURDCTGBXQZ-PXLXIMEGSA-N CC1=NN(C2=NC3=CC=C(Cl)C=C3S2)C(=O)\C1=N\NC1=CC=C(C=C1)C(O)=O spark 4.0 [] [] ['Alkaloids'] gram-negative +UJPZPVLDHGYVSA-UHFFFAOYSA-N ClC1=CC=CC=C1C1=NC2=C(C=CC=C2)C(=O)N1CCC1=CC2=C(C=C1)N=C(N(C1=CC=C(Br)C=C1)C2=O)C1=CC=CC=C1Cl spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MIAXKIUHHLJZPB-UHFFFAOYSA-N CC1=CC=C(C)C(=C1)N1C(=O)C2=C(C=CC(CCN3C(=O)C4=C(C=CC=C4)N=C3C3=CC=CC=C3Cl)=C2)N=C1C1=CC=CC=C1Cl spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +VMBKLDPMLITQEU-UHFFFAOYSA-N CC1=CC=C(N2C(=O)C3=C(C=CC(CCN4C(=O)C5=C(C=CC=C5)N=C4C4=CC=CC=C4Cl)=C3)N=C2C2=CC=CC=C2Cl)C(=C1)[N+]([O-])=O spark 4.0 gram-negative +NYUAAKPSFMVGSP-UHFFFAOYSA-N [O-][N+](=O)C1=CC=CC=C1N1C(=O)C2=C(C=CC(CCN3C(=O)C4=C(C=CC=C4)N=C3C3=CC=CC=C3Cl)=C2)N=C1C1=CC=CC=C1Cl spark 4.0 gram-negative +QFCFITRKZASJMI-UHFFFAOYSA-N [O-][N+](=O)C1=CC=C(C=C1)N1C(=O)C2=C(C=CC(CCN3C(=O)C4=C(C=CC=C4)N=C3C3=CC=CC=C3Cl)=C2)N=C1C1=CC=CC=C1Cl spark 4.0 gram-negative +XOWVPFCEMRVDAE-UHFFFAOYSA-N COC1=CC=C(N2C(=O)C3=C(C=CC(CCN4C(=O)C5=C(C=CC=C5)N=C4C4=CC=CC=C4Cl)=C3)N=C2C2=CC=CC=C2Cl)C(=C1)[N+]([O-])=O spark 4.0 gram-negative +ZVHZQWYEBXUWBQ-UHFFFAOYSA-N [O-][N+](=O)C1=CC(=CC=C1)N1C(=O)C2=C(C=CC(CCN3C(=O)C4=C(C=CC=C4)N=C3C3=CC=CC=C3Cl)=C2)N=C1C1=CC=CC=C1Cl spark 4.0 gram-negative +SZHQTPLLMBXIFO-UHFFFAOYSA-N [O-][N+](=O)C1=CC(Cl)=C(N2C(=O)C3=C(C=CC(CCN4C(=O)C5=C(C=CC=C5)N=C4C4=CC=CC=C4Cl)=C3)N=C2C2=CC=CC=C2Cl)C(Cl)=C1 spark 3.0 gram-negative +FQJLQHOPUUKPFT-UHFFFAOYSA-N CC1=C(C)C(=CC=C1)N1C(=O)C2=C(C=CC(CCN3C(=O)C4=C(C=CC=C4)N=C3C3=CC=CC=C3Cl)=C2)N=C1C1=CC=CC=C1Cl spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +JZUOTNIDGYPIFN-UHFFFAOYSA-N CC1=CC=C(N2C(=O)C3=C(C=CC(CCN4C(=O)C5=C(C=CC=C5)N=C4C4=CC=CC=C4Cl)=C3)N=C2C2=CC=CC=C2Cl)C(C)=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KBUBZHSRUISIBG-UHFFFAOYSA-N ClC1=CC=C(C=C1Cl)N1C(=O)C2=C(C=CC(CCN3C(=O)C4=C(C=CC=C4)N=C3C3=CC=CC=C3Cl)=C2)N=C1C1=CC=CC=C1Cl spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ZBOAXXUSHXZXQL-UHFFFAOYSA-N ClC1=CC=CC=C1N1C(=O)C2=C(C=CC(CCN3C(=O)C4=C(C=CC=C4)N=C3C3=CC=CC=C3Cl)=C2)N=C1C1=CC=CC=C1Cl spark 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +KSFOVUSSGSKXFI-UHFFFAOYSA-N CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(C=C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C=C)=C4C)/C(C)=C3CCC(O)=O spark 4.0 [] [] ['Alkaloids'] gram-negative +LWHPBFAMHCCREB-UHFFFAOYSA-N CC1=C(C=C)/C2=C/C3=N/C(=C\C4=N\C(=C/C5=C(C)C(C=C)=C(N5)\C=C\1/N\2)\C(C)=C4CCC(=O)NCCC1=CC=C(O)C(O)=C1)/C(CCC(=O)NCCC1=CC=C(O)C(O)=C1)=C3C spark 4.0 [] [] ['Alkaloids'] gram-negative +ZWZDPCODGBCKJZ-VRPSQQPASA-N CC(C)C(=O)O[C@H]1[C@H](O)[C@@H](C)C(=O)C2=C1C1=C(C3=C(C=CC=C3O)C1=O)C(O)=C2 spark 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ILZBYZQNJIYYNP-TUWFYMLYSA-N CCC(C)C(=O)O[C@H]1[C@@H]2O[C@]2(C)C(=O)C2=C1C1=C(C3=C(C=CC=C3O)C1=O)C(O)=C2 spark 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +UIKYAUSFWRLFDK-KAGYGMCKSA-N CC(C)C(=O)O[C@H]1[C@@H]2O[C@]2(C)C(=O)C2=C1C1=C(C3=C(C=CC=C3O)C1=O)C(O)=C2 spark 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +WXDSJSLCLHLHSW-NJAFHUGGSA-N C[C@@]1(Cl)[C@@H](O)[C@H](O)C2=C(C=C(O)C3=C2C(=O)C2=C3C(O)=CC=C2)C1=O spark 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +CKTLJJYDUPSLCZ-SFHVURJKSA-N C[C@]1(O)C=CC2=C(C=C(O)C3=C2C(=O)C2=C3C(O)=CC=C2)C1=O spark 4.0 ['Angucyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ZCRHUOMCGRWVJJ-UKWJOZPGSA-N CC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QSFCFYKBONFUDP-UHFFFAOYSA-N CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)NC(CCCCN)CC(=O)NC(CC(=O)NC(CCCCN)CC(=O)NC(CC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ACWNAULWHZPSJN-UHFFFAOYSA-N CC(=O)N(CCCCN)CC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CC(=O)NC(CC1=CC=CC=C1)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BRBABJPPMNJZSM-UHFFFAOYSA-N CC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +BZSVIUIGMXTTNG-UHFFFAOYSA-N CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(=O)NC(CCCCN)C(=O)N(CC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MJNHRAXXIKTEFL-UHFFFAOYSA-N CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +REMNUVQQDCTRSU-CEZYHMNNSA-N CC(=O)N(CCCCN)CCC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CCC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CCC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CCC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CCC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CCC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CCC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN)CCC(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O spark 5.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HQYXBARANIZFIC-MVIJRDETSA-N CC(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O spark 5.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DHMYRFIWQXYDIF-NIEFWRQJSA-N CC(=O)NC(CCCCN)C(=O)NC(CC(=O)NC(CCCCN)C(=O)NC(CC(=O)NC(CCCCN)C(=O)NC(CC(=O)NC(CCCCN)C(=O)NC(CC(=O)NC(CCCCN)C(=O)NC(CC(=O)NC(CCCCN)C(=O)NC(CC(=O)NC(CCCCN)C(=O)N[C@H](CC(=O)NC(CCCCN)C(=O)N[C@H](CC(N)=O)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1 spark 4.0 ['Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DRGTZGYHJXJXMV-BNDIEPBISA-N CC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC1=CC=CC=C1)C(N)=O spark 3.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JNUVUHJRDCALFB-RMFUMNGISA-N OC(=O)CC[C@@H](NC(=O)C1=CC=CC(NCC2=CC=C(\C=C3/SC(=O)NC3=O)C=C2)=C1)C(O)=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +HYRCWVGATOLUSI-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(Br)C=C4)C4=CC(Cl)=CC=C4)CC3)=C(F)C=C2C1=O spark 7.0 [] [] ['Alkaloids'] gram-negative +BNENTZZOAPLLKF-UHFFFAOYSA-N CN1C(=S)N(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)N=C1C1=CC(Cl)=CC=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +DOBYLMUASBYODE-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=CC(=C4)[N+]([O-])=O)C4=CC(O)=CC=C4)CC3)=C(F)C=C2C1=O spark 8.0 gram-negative +JJIORDDWVHOGHX-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC(Cl)=CC(Cl)=C4)C4=CC(O)=CC=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +XEKSGAHEFHBEQF-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(Cl)C=C4Cl)C4=CC(Cl)=CC=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +WKFHTJRVZZAURW-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=CN(C4=S)C4=CC=CC(I)=C4)CC3)=C(F)C=C2C1=O spark 7.0 [] [] ['Alkaloids'] gram-negative +QEWJZKFBKAEPIC-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(F)C=C4F)C4=CC(Cl)=CC=C4)CC3)=C(F)C=C2C1=O spark 8.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KIABQQQPPDDASA-UHFFFAOYSA-N CCCCCCN1C(=S)N(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)N=C1C1=CC(Cl)=CC=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +IOEFLHVMYLYTBE-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C(=S)N(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)N=C1C1=CC(Cl)=CC=C1 spark 8.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RTWDANZPPOLONV-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC(I)=CC=C4)C4=CC(Cl)=CC=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +UMZLWPVYABEVPX-UHFFFAOYSA-N CC1=NN(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C(=S)N1C1=CC=CC(I)=C1 spark 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HFYYBTMMCMICRJ-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(I)C=C4)C4=CC(Cl)=CC=C4)CC3)=C(F)C=C2C1=O spark 7.0 [] [] ['Alkaloids'] gram-negative +YOCAPARBNYLYDK-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC(Cl)=CC(Cl)=C4)C4=CC(Cl)=CC=C4)CC3)=C(F)C=C2C1=O spark 6.0 [] [] ['Alkaloids'] gram-negative +MZVWLZMDEPKSFF-UHFFFAOYSA-N CCN1C(=S)N(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)N=C1C1=CC(Cl)=CC=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +UNZQBWHJBFVFHV-UHFFFAOYSA-N CCCCN1C(=S)N(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)N=C1C1=CC(Cl)=CC=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +RZBIEOIZSMKOMV-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=CC(I)=C4)C4=CC(O)=CC=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +JFOWQLCNJLVZLD-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CN4N=C(N(C4=S)C4=CC=C(Cl)C=C4Cl)C4=CC(O)=CC=C4)CC3)=C(F)C=C2C1=O spark 8.0 [] [] ['Alkaloids'] gram-negative +DVJMTNFNGYSTBI-UHFFFAOYSA-N CCCC1=NN(CN2CCN(CC2)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=C2)C(O)=O)C(=S)N1C1=CC=CC(I)=C1 spark 6.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +HPTHUMWGDKHRBF-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=C(Cl)C=C1)C1SCC(=O)N1C1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZYYASGCDOUPONJ-UHFFFAOYSA-N CC1=C(SC(CC2=CC=C(Cl)C=C2)=N1)C1SCC(=O)N1C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WIALRAPSXLJYHJ-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=C(Cl)C=C1)C1SCC(=O)N1C1=CC=C(C)C=C1 spark 5.0 [] [] [] gram-negative +BACZWZIILFKBAV-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=CC=C1)C1SCC(=O)N1C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZADPHAFAWORBEO-UHFFFAOYSA-N CC1=C(SC(CC2=CC=C(Cl)C=C2)=N1)C1SCC(=O)N1C1=CC=C(F)C(Cl)=C1 spark 5.0 [] [] [] gram-negative +YWEHWVXBTFPZHN-UHFFFAOYSA-N CC1=C(SC(CC2=CC=C(Cl)C=C2)=N1)C1SCC(=O)N1C1=CC=C(Cl)C=C1 spark 5.0 [] [] [] gram-negative +KORFCYOHLKIMJB-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=C(Cl)C=C1)C1SCC(=O)N1C1=CC=C(F)C(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZXQCMOGXUMBLKB-UHFFFAOYSA-N CC1=C(SC(CC2=CC=C(Cl)C=C2)=N1)C1SCC(=O)N1C1=CC=C(F)C=C1 spark 5.0 [] [] [] gram-negative +FFSKXFLVUICSHT-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=C(Cl)C=C1)C1SCC(=O)N1C1=CC=C(F)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ISFJHLCRHNMGPB-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=CC=C1)C1SCC(=O)N1C1=CC=C(F)C(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OOZXSZZIOQQEIK-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=CC=C1)C1SCC(=O)N1C1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ATFWKQBZARIEDR-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C(SCC1=O)C1=C(C)N=C(S1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KXKYDTQGKATTJH-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=C(Cl)C=C1)C1SCC(=O)N1C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LVOJXQGSTVEWHK-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C(SCC1=O)C1=C(C)N=C(S1)C1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MWWCSFUXQNMPJF-UHFFFAOYSA-N CC1=C(SC(CC2=CC=C(Cl)C=C2)=N1)C1SCC(=O)N1C1=CC=C(C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JBHADGPAMSVWDE-UHFFFAOYSA-N COC1=CC=C(C=C1)N1C(SCC1=O)C1=C(C)N=C(CC2=CC=C(Cl)C=C2)S1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OZSCHLBIRJJWRG-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=CC=C1)C1SCC(=O)N1C1=CC=C(C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +REGPAVWUJLTRGD-UHFFFAOYSA-N CC1=C(SC(=N1)C1=CC=CC=C1)C1SCC(=O)N1C1=CC=C(F)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +GRYVVIDCTCRLJM-FIGCJUEWSA-N C[C@@H]1OC(=O)N[C@]11[C@@H](N)[C@H](NC2=CC(=CC=C2)C(C)=O)[C@](O)(COC(=O)C2=C(C)C=CC=C2O)[C@]1(C)O spark 4.0 [] [] [] gram-negative +YZMJTNWOLBAATG-IPFFECNVSA-N C[C@H](O)[C@]1(NC(=O)N2CCCCC2)[C@@H](N)[C@H](NC2=CC(=CC=C2)C(C)=O)[C@](O)(CO)[C@]1(C)O spark 4.0 [] [] [] gram-negative +ZBNNAWZZDGOUSG-XVTZWSGDSA-N C[C@H](O)[C@]1(NC(=O)N2CCOCC2)[C@@H](N)[C@H](NC2=CC(=CC=C2)C(C)=O)[C@](O)(CO)[C@]1(C)O spark 4.0 [] [] ['Carbohydrates'] gram-negative +UOMDPQUUOZDSTP-CEFUOXIISA-N C[C@@H]1OC(=O)N[C@]11[C@@H](N)[C@H](NC2=CC(=CC=C2)C(C)=O)[C@](O)(CO)[C@]1(C)O spark 4.0 [] [] ['Alkaloids', 'Carbohydrates'] gram-negative +QFHQRUISXZOOQK-QQVWZEJNSA-N CC(C)C[C@@H]1NC(=O)CN(CC2=CC=C(C=C2)C2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)CN(CC2=CC=C(C=C2)C2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)CN(CCCCN)NC1=O spark 5.0 ['Cyclic peptides', 'Depsipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BFSBJRYWWBTQSD-OFEBPFRVSA-N NCCCCN1CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NN(CC2=CC=C(F)C=C2)CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NN(CC2CCCCC2)CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1 spark 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ISFCCEQMNKOITF-YDAXCOIMSA-N CC(C)C[C@@H]1NC(=O)CN(CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CCCCN)NC(=O)CN(CCCCN)NC(=O)CN(CC2=CC3=CC=CC=C3C=C2)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HUXGAZFZBBEDOW-MXVPUGLGSA-N CC(C)CN1CC(=O)N[C@@H](CCCCN)C(=O)NN(CCCCN)CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NN(CC(C)C)CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N1 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +OIXSFNQMPZLUHA-YATWDLPUSA-N NCCCCN1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NN(CC2=CC3=CC=CC=C3C=C2)CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NN(CC2=CC3=CC=CC=C3C=C2)CC(=O)N1 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RBNGSRLTKWSGFQ-MXVPUGLGSA-N CC(C)CN1CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NN(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NN(CCCCN)CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N1 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AWLWGDTXDCKYFB-DTXPUJKBSA-N CC(C)C[C@@H]1NC(=O)CN(CC2=CC=CC3=CC=CC=C23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN(CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SOJFJFFCSZMQBY-IMKBVMFZSA-N CC(C)CN1CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NN(CC(C)C)CC(=O)N[C@@H](CCCCN)C(=O)NN(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N1 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UCHLYTXUQABBSW-QQVWZEJNSA-N CCCCCCCCN1CC(=O)N[C@@H](CCCCN)C(=O)NN(CCCCN)CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NN(CCCCCCCC)CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N1 spark 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MKGGANCNBOXNBM-QTACXXFESA-N CCCCCCCCCCCCN1CC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NN(CC2=C3C=CC=CC3=CC=C2)CC(=O)N[C@@H](CCCCN)C(=O)NN(CCCCN)CC(=O)N[C@@H](CC2CCCCC2)C(=O)N1 spark 4.0 ['Cyclic peptides', 'Depsipeptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RZDRMEULONLGSS-WMBMGINESA-N C[C@@H](O)[C@@H]1NC(=O)CN(CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CN(CC2=CC=CC3=CC=CC=C23)NC(=O)[C@H](CO)NC(=O)CN(CCCCN)NC(=O)[C@H](CO)NC(=O)CN(CCCCN)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IGQRKDNALFHEJR-AJQTZOPKSA-N CC(C)C[C@H]1NC(=O)CN(CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CN(CC2=C3C=CC=CC3=CC=C2)NC(=O)CN(CC(C)C)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LVBIZHUXXBMVQU-MJPWBCPGSA-N CC(C)C[C@@H]1NC(=O)CN(CC2=CC=C(C=C2)C2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)CN(CCCCN)NC(=O)CN(CC2=CC=C(C=C2)C2=CC=CC=C2)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PYJPXSFBKFAHRF-WFNBKXHQSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N(CCCCNC(N)=N)CC(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UDEWMAZORBRHCN-RBRXPABQSA-N CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N(CCNC(N)=N)CC(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PXXOPQKEDBNGJM-BQNXYOTMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RBYBDZICBAVBOJ-BEFOMOHCSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N(CCCNC(N)=N)CC(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HBBHMXPMROVOCV-HUBLFCQFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CN(CCCNC(N)=N)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N(CCCNC(N)=N)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N(CCCNC(N)=N)CC(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NUTHXVZQNRZFPR-FHDGIMILSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GYFDRVIXUQJGQK-HEPMGCRFSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N(CCNC(N)=N)CC(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +AXUMSKYAROETIC-MDOXAUIFSA-N CCC(C)[C@H](NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)N(CCCCNC(N)=N)CC(=O)N1CCCC1C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NGZPZUFPARSOBN-WOWYJKAWSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RVAQGFWFUATLTJ-BEFOMOHCSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N(CCCNC(N)=N)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FMYXUYOLPFHXJG-BEFOMOHCSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CN(CCCNC(N)=N)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XUIOIKYDMYXBFJ-ZWQGTLNRSA-N C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)CC[C@H]2N)NC(=O)[C@@H](O)CCN)[C@H](O)[C@@H](O)[C@@H]1N spark 6.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +AOBMFXAWMDQGSI-PBDFXMAYSA-N NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@H]2O)[C@H]1O spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BIGZEUMWPTYTHE-FWGXHCSZSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +QAFNMYXPLSQYGH-YZSQCLMZSA-N CCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CN)[C@H](O)[C@@H](O)[C@@H]1N spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +VASUJHVYZVRVMP-FWGXHCSZSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +PIIZPMQXCWYEHH-BGUCJCGTSA-N NC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1N spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +NFBWMUNZOXWDAP-BXZIPUBNSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +XQLJSLMJQILGFK-BGUCJCGTSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +WRJYNJQQJUGNSW-XNKDUCNOSA-N C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1O spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +UHGULLIUJBCTEF-UHFFFAOYSA-N NC1=NC2=C(S1)C=CC=C2 spark 3.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +PNEFGUCHAQDJGS-OMCISZLKSA-N CC1=NC=C(N1CC(=O)N\N=C\C1=CC=C(F)C=C1)[N+]([O-])=O spark 4.0 gram-negative +MVKKYVFSIDMDQF-OMCISZLKSA-N CC1=NC=C(N1CC(=O)N\N=C\C1=C(F)C=CC=C1)[N+]([O-])=O spark 4.0 gram-negative +AGYYPQVEJWMVCI-UHFFFAOYSA-N ON(CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)C1=C(O)C(O)=CC=C1)CCCNC(=O)C1=C(O)C(O)=CC=C1)C(=O)CCC(=O)N1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +NIHGJRQJUOUFSF-UHFFFAOYSA-N ON(CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)C1=C(O)C(O)=CC=C1)CCCNC(=O)C1=C(O)C(O)=CC=C1)C(=O)CCC(O)=O spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +UKUBEMGXTJQEEF-DZUKPFQMSA-N ON(CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)C1=C(O)C(O)=CC=C1)CCCNC(=O)C1=C(O)C(O)=CC=C1)C(=O)CCC(=O)N[C@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +HGWGQDNJCUAILG-WSDJCRIWSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +USALTLSLNQIZAM-MOGZYMCZSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 5.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XCOPEMMBNNXGAG-AJGIFCTCSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 4.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SBIROVXPSOOLQS-PDHKOFKWSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BWWHLXNZVMJBIY-CCECGKGGSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UOZLNTKWTNSRQT-WSDJCRIWSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HKYAGHSTEJRCJA-HQSUJHMFSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MYXBZEAZZZGZHM-LRZIGZOSSA-N CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DCCQGXYJWNPPIV-MJJUKEOSSA-N N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JQBFBBKFVZARIL-DITBVKPWSA-N CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)NCCOC3O[C@H](CO)[C@H](O)C(O)C3O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C spark 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +OOHUGGZUHVTLRO-YPPXVHTFSA-N CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)NCCOC3O[C@@H](C)[C@H](O)C(O)C3O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C spark 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +JQBFBBKFVZARIL-YQHHKZONSA-N CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)NCCOC3O[C@H](CO)[C@@H](O)C(O)C3O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C spark 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +RCDXZHLOIABOTQ-NNFMHIAVSA-N CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)NCCOC3OC[C@@H](O)C(O)C3O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C spark 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +BYLUKIXWZUUJES-NNFMHIAVSA-N CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)NCCOC3O[C@H](CO)C(O)C3O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C spark 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +YYEWDHKBBWVSOZ-VWAGMTDFSA-N CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)NCCOC3O[C@H](CO)[C@@H](OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C spark 4.0 ['Erythromycins'] ['Macrolides'] ['Polyketides'] gram-negative +WUJVPODXELZABP-BSFVRYRCSA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCNCCCN)OS(O)(=O)=O spark 6.0 ['Polyamines', 'Steroidal alkaloids'] ['Pseudoalkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-negative +UIRKNQLZZXALBI-JEAOAPKFSA-N CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN)OS(O)(=O)=O spark 5.0 ['Cholestane steroids', 'Polyamines', 'Steroidal alkaloids'] ['Steroids', 'Ornithine alkaloids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-negative +WJTFHWXMITZNHS-UHFFFAOYSA-N BrC1=CC=C(O1)C=O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WGUFRJNLVMUOII-CTLOOQFBSA-N C[C@@H]1O[C@@H](OC(=O)C2=CC=CC3=NC4=C(C=CC=C4N=C23)C(=O)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2O)[C@H](O)[C@H](OC(C)=O)[C@H]1O spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +SGGGJKQJIYHFPK-UYNCEFMMSA-N C[C@@H]1O[C@@H](OC(=O)C2=C3N=C4C=CC=C(C(O)=O)C4=NC3=CC=C2)[C@H](O)[C@H](O)[C@H]1O spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +MJALVONLCNWZHK-UHFFFAOYSA-N OC(=O)C1=CC=CC2=NC3=C(C=CC=C3N=C12)C(O)=O spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NWTDQEJBZQIDSM-MDDLDUBOSA-N C[C@@H]1O[C@@H](OC(=O)C2=C3N=C4C=CC=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C4=NC3=CC=C2)[C@H](O)[C@H](O)[C@H]1O spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +GDBUPEWJRQHTCI-PGRGYFNBSA-N C[C@@H]1O[C@@H](OC(=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O spark 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +JDJDBXTXLCFSLK-KZHZETPVSA-N C[C@@H]1O[C@@H](OC(=O)C2=CC=CC3=NC4=C(C=CC=C4N=C23)C(=O)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DZOLRXLUHPQHDI-SLNKWHCOSA-N C[C@@H]1O[C@@H](OC(=O)C2=CC=CC3=NC4=C(C=CC=C4N=C23)C(=O)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +DQMHWXICIWIMRA-WZHKTHIMSA-N COC(=O)C1=C2N=C3C=CC=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C3=NC2=CC=C1 spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HHDAJEKYCDPELA-MQFMLQFSSA-N C[C@@H]1O[C@@H](OC2=CC=CC3=NC4=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C=CC=C4N=C23)[C@H](O)[C@H](O)[C@H]1O spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +RNQLDRYNCNBADM-FJDUMQFWSA-N C[C@@H]1O[C@@H](OC2=CC=CC3=NC4=C(C=CC=C4N=C23)C(O)=O)[C@H](O)[C@H](O)[C@H]1O spark 5.0 ['Phenazine alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +QTQDEWDRPTZMDX-FNZUUINPSA-N CNC1=CC=C(C=C1)C(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O spark 5.0 [] [] [] gram-negative +GVMIJWVMCLMVSI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CC)C=C1 spark 5.0 gram-negative +OTUMOCKQXFVROJ-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=NC=C1 spark 5.0 gram-negative +MGGVHZLKIXHWSU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCCCCCCCCCCCC)C=C1 spark 4.0 gram-negative +JYYSKSBFFWTVQN-UHFFFAOYSA-N CCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCCCC)C=C1 spark 6.0 gram-negative +RUPUZOHYTPQLIN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1 spark 4.0 gram-negative +MBKOVCSVMJSCJC-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCC)C=C1 spark 5.0 gram-negative +MLPMJVPNWOZBDO-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCC)C=C1 spark 6.0 gram-negative +DUYKPDOXCPQLIK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCCCCCCCCCC)C=C1 spark 4.0 gram-negative +FNAZLPPDJIDDEJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CC)C=C1 spark 4.0 gram-negative +YHDSREBDXYWASN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCC)C=C1 spark 5.0 gram-negative +UXXYNUIRBYZVNQ-UHFFFAOYSA-N CCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCCCCCC)C=C1 spark 6.0 gram-negative +OQZZTGPJJRVJQG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1 spark 5.0 gram-negative +WMDCIOQANQBSFZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1 spark 5.0 gram-negative +GMMPCNBXCDWHLO-UHFFFAOYSA-N CCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CC)C=C1 spark 4.0 gram-negative +SKKPLWCWPZNOGB-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCCCCCCCC)C=C1 spark 4.0 gram-negative +ATEIMRSUFUASNI-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CC)C=C1 spark 5.0 gram-negative +VMXDAVOMRCQWFB-UHFFFAOYSA-N CCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCCCCC)C=C1 spark 6.0 gram-negative +IXUJEAHXPVPNHT-UHFFFAOYSA-N CCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCCCC)C=C1 spark 5.0 gram-negative +CNGYDQGJWIVFLP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=NC=C1 spark 4.0 gram-negative +MRUWPJXYRGJTQS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=NC=C1 spark 4.0 gram-negative +NVNPAYJQGCAHPM-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CC)C=C1 spark 5.0 gram-negative +DJHSSLQDJMQTFV-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=NC=C1 spark 5.0 gram-negative +SNUDAELCXNZQPV-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1 spark 5.0 gram-negative +SSQYOJXSIAZTQK-UHFFFAOYSA-N CCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1 spark 4.0 gram-negative +IHPVNAOHBWEGSM-UHFFFAOYSA-N CCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=NC=C1 spark 5.0 gram-negative +MTBCMBDVRNMWEH-UHFFFAOYSA-N CCCCCCCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCCCCCCC)C=C1 spark 5.0 gram-negative +XJBZQYZBUDQHEW-UHFFFAOYSA-N CCCCCCCC[N+]1=CC=C(C=C1)C1=CC=[N+](CCCCCCCC)C=C1 spark 4.0 gram-negative +INFDPOAKFNIJBF-UHFFFAOYSA-N C[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1 spark 4.0 gram-negative +QRZDNWCHQRFTOQ-OFSRULCSSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC3=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2)C(C)C spark 6.0 ['Cyclic peptides', 'RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QKBBIVYYGFGSBZ-OQSUNEHQSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O)C(C)C)[C@H](C)O)C(C)C)[C@H](C)O)[C@@H](C)CC)C(C)C spark 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ZJYNLOVDYJWTRN-LKHRNRTNSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC1=O)C(C)C)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JGPDMHBYQJNJJQ-HTFFZYPESA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(C)C)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RIYQLKJSRRMQEX-SFEXTNIVSA-N CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C)C(C)C)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RVJONSOZBIJWOV-QKTFNNKYSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CS2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CS2)NC1=O)C(C)C)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ASZJSONIDZPOBU-QBEJIJONSA-N CC(C)CC1NC(=O)[C@H](CCC(N)=O)NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)[C@@H]2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O)C(C)C)C(C)C)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +PJRGLLVWCPCORC-SAMSJERTSA-N CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CC[C@]3(CO)[C@H](O)C[C@@]12C)C(O)=O)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O spark 3.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +MMQDKDDIGRODID-FGDPHYLFSA-N CC12CCC3(COC1=O)[C@H](O)C[C@]1(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]14C)[C@@H]3C2 spark 3.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +JPEQATLMKATGAQ-JOONIPAFSA-N C[C@@]1(CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1)C=O spark 3.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +OPQUPAIXWBVUBV-KNVVNGEPSA-N C[C@@]1(CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1)C=O spark 3.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +IDALYIFROCNTAG-IJEWVQPXSA-N COC1=CC=CC(OC)=C1C1=CN(N=N1)[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O spark 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BACWDRNUYZNFRD-NTZNESFSSA-N CC1(C)S[C@@H]2[C@H](N3C=C(N=N3)C3=CC=NC=C3)C(=O)N2[C@H]1C(O)=O spark 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AKNWLXHSFBMCCL-VUMITEIJSA-N CC1(C)S[C@@H]2[C@H](N3C=C(N=N3)C(O)C3=CC=C(C=C3)C3=CC=NC=C3)C(=O)N2[C@H]1C(O)=O spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AFRCQWYMOMDPCJ-TWCGSIBRSA-N COC1=CC2=CC=C(C=C2C=C1)C1=CN(N=N1)[C@H]1[C@H]2SC(C)[C@@H](N2C1=O)C(O)=O spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +UNOCYNCSKTWRLG-WSTZPKSXSA-N CC1(C)S[C@@H]2[C@H](N3C=C(N=N3)C3=CC=CC(=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +XASIZKDLYRKOLK-NTZNESFSSA-N CC1(C)S[C@@H]2[C@H](N3C=C(N=N3)C3=CC=CN=C3)C(=O)N2[C@H]1C(O)=O spark 5.0 ['Penicillins', 'Pyridine alkaloids'] ['Nicotinic acid alkaloids', 'β-lactams'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +AYEBOKCUKKGYDT-HCHQLJBOSA-N CC1(C)S[C@@H]2[C@H](N3C=C(N=N3)C(O)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O spark 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZIVKCFNRVQQVBV-WSTZPKSXSA-N CC1(C)S[C@@H]2[C@H](N3C=C(N=N3)C3=CC=C(C=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +CJDHNZQIPYWTSM-ZIFCJYIRSA-N CC1(C)S[C@@H]2[C@H](N3C=C(N=N3)C3=CC=C(C=C3)C3=CC=NC=C3)C(=O)N2[C@H]1C(O)=O spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WCGOOTOXOWAWPR-WSTZPKSXSA-N CC1(C)S[C@@H]2[C@H](N3C=C(N=N3)C3=C(C=CC=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O spark 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +TYGZOFBJMIIJRI-NTZNESFSSA-N CC1(C)S[C@@H]2[C@H](N3C=C(N=N3)C3=CC=CC=N3)C(=O)N2[C@H]1C(O)=O spark 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SFLIGTSESRNYDE-HVJUYNBMSA-N CC(C)C1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)[C@@H](NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)[C@H](CCCN)NC1=O)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YJYVWQABHRWNST-YMBPZYBESA-N CC(C)(C)CC1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC1=O spark 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HLAPMLZLLMPSCE-VQCARSEXSA-N CC(C)(C)CC1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(CC(C)(C)C)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JALIWHVOAHOLAB-IQOZLNHVSA-N CC(C)(C)C1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)[C@@H](NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)[C@H](CCCN)NC1=O)C(C)(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MEYNQSGIZGSCTM-AOZUMFEDSA-N CC(C)[C@@H]1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)[C@H](CCCN)NC(=O)C(NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC1=O)C(C)(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KJCGMFKOCRGFLW-ADPATDBISA-N CC(C)CC1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(CC(C)(C)C)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(CCCN)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NCRWPDBHZHBEQH-BEJOSCHDSA-N CC(C)CC1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(CC23CC4CC(CC(C4)C2)C3)NC(=O)[C@H](CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IXJNXHQZEDDPLD-BZINGNPGSA-N CC(C)CC1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +CSDQDKJULFUQHB-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(NC(=O)CCN)C=C1)C1=CC=C(C=C1)C1=CC(=CC=C1NC(=O)CCN)C(C)(C)C spark 5.0 [] [] [] gram-negative +LUXMJANGXGPFND-UHFFFAOYSA-N NCCC(=O)NC1=CC=CC=C1C1=NN=C(C=C1)C1=C(NC(=O)CCN)C=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +VTKOGUCIMVIRGB-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(NC(=O)CCCCNC(N)=N)C=C1)C1=CC=C(C=C1)C1=CC(=CC=C1NC(=O)CCCCNC(N)=N)C(C)(C)C spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +BBWOXXMADOXYGI-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(NC(=O)CCCCN)C=C1)C1=CC=C(C=C1)C1=CC(=CC=C1NC(=O)CCCCN)C(C)(C)C spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VVYHNKOGAATVFV-UHFFFAOYSA-N NCCC(=O)NC1=CC=C(C=C1C1=CC=C(C=C1)C1=C(NC(=O)CCN)C=CC(=C1)C(F)(F)F)C(F)(F)F spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +LXKAHNRLMQXOFC-UHFFFAOYSA-N NCCC(=O)NC1=CC=C(C=C1C1=CN=C(C=C1)C1=C(NC(=O)CCN)C=CC(=C1)C(F)(F)F)C(F)(F)F spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +SWUCXZANPANFSU-UHFFFAOYSA-N NCCC(=O)NC1=CC=C(C=C1C1=NN=C(C=C1)C1=C(NC(=O)CCN)C=CC(=C1)C(F)(F)F)C(F)(F)F spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +NUEZKGGBONDKEC-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(NC(=O)CCN)C=C1)C1=NC=C(C=C1)C1=CC(=CC=C1NC(=O)CCN)C(C)(C)C spark 5.0 [] [] ['Alkaloids'] gram-negative +VHEYVXNAYVDMRK-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(NC(=O)CCN)C=C1)C1=NN=C(C=C1)C1=CC(=CC=C1NC(=O)CCN)C(C)(C)C spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +SIYLLGKDQZGJHK-UHFFFAOYSA-N CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 spark 5.0 gram-negative +TYRSYCGIFCALOX-RVCFJTAVSA-N NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CN3C=C(COC4=CC(OC5=CC(Cl)=CC(Cl)=C5)=CC(Cl)=C4)N=N3)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +PDAYQMSTZZXTSO-UHFFFAOYSA-N CC(C)(C)CC(C)(C)C1=CC=C(OCCCCC2=CN(CC3OC(OC4C(O)C(N)CC(N)C4OC4OC(CN)C(O)C(O)C4N)C(O)C3OC3OC(CN)C(O)C(O)C3N)N=N2)C(CC2=CC=C(Cl)C=C2Cl)=C1 spark 4.0 [] [] ['Carbohydrates'] gram-negative +UIQBNNQLGQGJGQ-IOVWJIPGSA-N CC1=CC(OCC2=CN(C[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)N=N2)=CC(C)=C1Cl spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +OCAHUCKGOCNIFR-IVSFYSPZSA-N CC1=CC(OCCCCC2=CN(C[C@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](N)C[C@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H](O)[C@@H]3O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)N=N2)=CC(C)=C1Cl spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +RWIYVNPHZXUTCY-VSOBSSQXSA-N NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CN3C=C(CCCCOC4=CC(OC5=CC(Cl)=CC(Cl)=C5)=CC(Cl)=C4)N=N3)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +LQBOMPRNLMCRDT-UHFFFAOYSA-N CC(C)(C)CC(C)(C)C1=CC=C(OCC2=CN(CC3OC(OC4C(O)C(N)CC(N)C4OC4OC(CN)C(O)C(O)C4N)C(O)C3OC3OC(CN)C(O)C(O)C3N)N=N2)C(CC2=CC=C(Cl)C=C2Cl)=C1 spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +LVLUYRFLYBCQAL-ZAIPXKCLSA-N NCCCC[C@H](N)C(=O)NCCN[C@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +WIVYQMIHJJJGFZ-ZNJSDXFBSA-N NCCN[C@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +YNWWXFGEJXGBNN-XMNRKYAFSA-N NC[C@H]1O[C@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@@H]2NCCNC(=O)[C@@H](N)CCCNC(N)=N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +UEYNPXHRIVDTQZ-UHFFFAOYSA-N CN(C)CCCOC1=CC=C(C=C1)C(NC(=O)C1=CC=C(O1)C1=CC(NC(=O)C2=CC3=CC=CC=C3C=C2)=CC=C1)C(=O)N1CCNCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +PELNWFJOAIDFEW-KPWCQOOUSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC=CC=C2F)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Alkaloids', 'Carbohydrates'] gram-negative +VMAKMGMQVXPMIY-KPWCQOOUSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC=C(O)C=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +BARVGWPEYSZRDO-USTZCAOPSA-N COC1=C(NC(=O)C2=C(O)C=C(Cl)C=C2)C(NC2=NC(=NC(=N2)N2C[C@@H](N)C[C@@H](N)C2)N2C[C@@H](N)C[C@@H](N)C2)=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FVDWLPGPTMXJCY-GEEKYZPCSA-N CN(C)C1=CC=C(NC2=NC(=NC(=N2)N2C[C@@H](N)C[C@@H](N)C2)N2C[C@@H](N)C[C@@H](N)C2)C=C1 spark 4.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +FHOFEBNMHHNGHJ-KPWCQOOUSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +RZHOPMUPFDNZBZ-NMWPEEMBSA-N N[C@H]1C[C@@H](N)CN(C1)C1=NC(=NC(NC2=CC=CC=C2)=N1)N1C[C@@H](N)C[C@@H](N)C1 spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +WIMADEUCYIBXAD-NMWPEEMBSA-N COC1=CC=C(NC2=NC(=NC(=N2)N2C[C@@H](N)C[C@@H](N)C2)N2C[C@@H](N)C[C@@H](N)C2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +PFTAWBLQPZVEMU-HIFRSBDPSA-N O[C@@H]1CC2=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)C=C2O spark 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PFTAWBLQPZVEMU-ZFWWWQNUSA-N O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1 spark 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +PWTFSPAWBGRLFO-UHFFFAOYSA-N ClC1=CC(Cl)=C(C[N+]2=CN(CC3=CC=C(CN4C5=C(C=CC=C5)C5=C4C=CC=C5)C=C3)N=C2)C=C1 spark 6.0 gram-negative +VFWXHNXFDPQSPJ-WNJPBENTSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O spark 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XTYZVPCVWPNERG-YMIBIJCZSA-N CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)N[C@@H](C(C)O)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +BIQVXMGFHCBVJR-KVQICZFDSA-N CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(CCSC)NC(=O)C(NC(=O)[C@H](CCCCN)NC(=O)C(N)CCCCN)C(C)CC)C(C)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WELGZMYWHVEKDT-SBUQOUNRSA-N CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(CCSC)NC(=O)C(NC(=O)[C@H](CCCCN)NC(=O)C(N)CCCCN)C(C)CC)C(C)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YBIFDPTUSXESCU-QAOJVKNGSA-N CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KXIKSSRAXSUPPR-UHFFFAOYSA-N CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +HFBWGYWWRSXDLJ-UHFFFAOYSA-N CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SLUGLMFAVWOJQT-MLAGYPMBSA-O CN1C=NC2=C1N=C[N+](C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C2N spark 5.0 gram-negative +HKHVXQFEAVTCHU-UHFFFAOYSA-N CN1C=[N+](CC2=CC=CC=C2)C2=C1N=CN=C2N spark 5.0 gram-negative +HQBKNJKVLZVGQX-VZRGJMDUSA-N CN1C=[N+](C\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2=C1N=CN=C2N spark 5.0 gram-negative +KKQNLTFTDOJALV-YHVVAEAJSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CN1C=NC2=C1\C(NC=N2)=N\OCC1=CC=CC=C1 spark 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +KDBBTZNUASGUNY-MLAGYPMBSA-N CO\N=C1/NC=NC2=C1N(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C=N2 spark 4.0 ['Imidazole alkaloids', 'Purine alkaloids'] ['Pseudoalkaloids', 'Histidine alkaloids'] ['Alkaloids'] gram-negative +WEEGKJXXWYUHOR-UHFFFAOYSA-N CO\N=C1/NC=NC2=C1[N+](CC=C)=CN2C spark 4.0 gram-negative +BMNDIVJJKFNEOF-GHDNBGIDSA-N CN1C=[N+](\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2=C1C=CC=C2 spark 5.0 gram-negative +UHYTVPSSWHICTD-UHFFFAOYSA-O CN1C=NC2=C1N=C[N+](CC1=CC=CC=C1)=C2N spark 5.0 gram-negative +VQGFDMWTWRSIKI-PISJWJKUSA-N CN1C=C[N+](\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1 spark 5.0 gram-negative +AGAUQIKGMPLDGM-XHLNEMQHSA-N CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\C[N+]1=CN(C)C2=C1\C(NC=N2)=N\OCC1=CC=CC=C1 spark 4.0 gram-negative +SQXSPUFOXVOKCO-JJIBRWJFSA-N CO\N=C1/NC=NC2=C1[N+](C\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)=CN2C spark 4.0 gram-negative +RRMOZFZORMHEEX-FLPKSHQQSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CN1C=NC2=C1C(Cl)=NC=N2 spark 4.0 ['Purine alkaloids'] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +HQBKNJKVLZVGQX-FJRBYWJDSA-N CN1C=[N+](C\C=C(/C)CC\C=C(\C)CCC=C(C)C)C2=C(N)N=CN=C12 spark 5.0 gram-negative +XZXBURBDWXMMMC-NTEUORMPSA-N CO\N=C1/NC=NC2=C1[N+](C\C=C(/C)CCC=C(C)C)=CN2C spark 5.0 gram-negative +XIZOQBFIVXNCCC-VUYPHWQYSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[N+]1=CN(CCC#N)C2=C1\C(NC=N2)=N\OCC1=CC=CC=C1 spark 4.0 gram-negative +YVUQRNPYRRQHDT-UHFFFAOYSA-N CO\N=C1/NC=NC2=C1[N+](CC1=CC=CC=C1)=CN2C spark 4.0 gram-negative +OEDWRKRELJVAHE-FMIVXFBMSA-N CCOC(=O)C1=C(CCC2=CC=CC=C2)C(C(=O)OCC)=C(NC(=O)NC\C=C\C2=CC=C(OC)C=C2)S1 spark 4.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +WZQPGTAWALGRAQ-DTQAZKPQSA-N CCOC(=O)C1=C(CCC2=CC=CC=C2)C(C(=O)OCC)=C(NC(=O)NC\C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)S1 spark 4.0 [] [] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +PJEFXUVHAWNULU-DTQAZKPQSA-N CCOC(=O)C1=C(NC(=O)NC\C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)SC2=C1C(CC1=CC=CC=C1)CC(C2)C(C)C spark 4.0 [] [] ['Terpenoids'] gram-negative +QUZHZFAQJATMCA-ALNPWPOFSA-N CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +DCLTVZLYPPIIID-XMGVTQGESA-N CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +FYKCSQSTKDUTFT-XXRZMIAZSA-N CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +HRYMSKIIGYWEAN-IWGNZOMBSA-N CCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +BIOJTMVLNXQLNJ-MMRIJZGKSA-N CCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +FYKCSQSTKDUTFT-DMSWUSPASA-N CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +VYTCKDZDHWTYDT-CPRNLPAASA-N CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)C3=CC=C(OC(=O)C4=CC=CC=C4)C(OC(=O)C4=CC=CC=C4)=C3)=C(O)[C@]1(CC=C(C)C)C2=O spark 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +RXJYHGYAYQLLIF-IZFDFDQMSA-N CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)C3=CC=C(OC(=O)OC(C)(C)C)C(O)=C3)=C(O)[C@]1(CC=C(C)C)C2=O spark 3.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +JSPAUEJYLDDDFR-AOTOHQJUSA-N CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(O)=C(C(=O)C3=CC(OC(C)=O)=C(OC(C)=O)C=C3)C(=O)[C@]1(CC=C(C)C)C2=O spark 3.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +DQQFTTFDHHQUSF-QDONKXSKSA-N CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)C3=CC=C(OC(=O)C4=CC=C(Cl)C=C4)C(OC(=O)C4=CC=C(Cl)C=C4)=C3)=C(O)[C@]1(CC=C(C)C)C2=O spark 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +BLGWNCLFHSDWIQ-RIRQGDDHSA-N CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)C3=CC=C(OS(C)(=O)=O)C(OS(C)(=O)=O)=C3)=C(O)[C@]1(CC=C(C)C)C2=O spark 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-negative +RQUIBDGXPZUEEE-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2Cl)C1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +VPHFEBHYXHHJGH-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)S(=O)(=O)C2=CC=C(F)C=C2F)C1=O spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +LFSPOSHDHWYRRR-UHFFFAOYSA-N COC1=CC=C(C=C1OC)S(=O)(=O)N1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O spark 7.0 [] [] ['Alkaloids'] gram-negative +CNAXZGASHRRRTD-UHFFFAOYSA-N CC1=CC(C)=C(C(C)=C1)S(=O)(=O)N1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XZQFEJPOQVMGHT-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=C(C)C(C)=C(C)C(C)=C1C)C(F)=C2 spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SQSADNHDVFGNNH-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)S(=O)(=O)C2=CC=C(Cl)C(Cl)=C2)C1=O spark 7.0 [] [] ['Alkaloids'] gram-negative +CHGVZCBTDICBPS-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=CC=C(Cl)C(Cl)=C1)C(F)=C2 spark 7.0 [] [] ['Alkaloids'] gram-negative +CBHQMYUDCHGOTI-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)S(=O)(=O)C2=CC=C(Cl)C=C2Cl)C1=O spark 7.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +MIZPLCXIQXTAKP-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(F)=C2 spark 7.0 [] [] ['Alkaloids'] gram-negative +BOKVSUTVNBMHRI-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=CC=C(F)C=C1F)C(F)=C2 spark 5.0 [] [] ['Alkaloids'] gram-negative +GKDAZSDYBBPOGX-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=CC=C(OC)C(OC)=C1)C(F)=C2 spark 7.0 [] [] ['Alkaloids'] gram-negative +HRRKDYBZTCCUSL-UHFFFAOYSA-N COC1=CC=C(C(OC)=C1)S(=O)(=O)N1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O spark 7.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KFXQKJLASZPYEA-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=CC=C(OC)C=C1OC)C(F)=C2 spark 7.0 [] [] ['Alkaloids'] gram-negative +SQGQWYBEUJTSBU-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)S(=O)(=O)C2=CC=CC3=CC=CC=C23)C1=O spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AMQFSJVGZQZFKI-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=CC=CC3=CC=CC=C13)C(F)=C2 spark 4.0 [] [] ['Alkaloids'] gram-negative +TWVVQKWZZJAFLG-UHFFFAOYSA-N OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCN(CC2)S(=O)(=O)C2=CC=C3C=CC=CC3=C2)C1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +YQZTWOSLRVHLHJ-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=CC=C3C=CC=CC3=C1)C(F)=C2 spark 4.0 [] [] ['Alkaloids'] gram-negative +YPWKIXRBHCSKRZ-UHFFFAOYSA-N CC1=C(C)C(C)=C(C(C)=C1C)S(=O)(=O)N1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O spark 4.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IOYFPTJNHNGVKW-UHFFFAOYSA-N CC(C)C1=CC(C(C)C)=C(C(=C1)C(C)C)S(=O)(=O)N1CCN(CC1)C1=CC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O spark 6.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +VWLHAISQWXTYED-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)C(F)=C2 spark 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-negative +LZQBNLPENKHGSM-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=C(C)C=C(C)C=C1C)C(F)=C2 spark 5.0 [] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VHGHQXRVQLHKHH-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(CC1)S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1Cl)C(F)=C2 spark 4.0 [] [] ['Alkaloids'] gram-negative +DDFSEJVPZIJEQY-UHFFFAOYSA-N FC1=CC=C(C=C1)C1=NN(C=C1C1=NNC(C1)C1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SIEFXKVEUCJEOI-UHFFFAOYSA-N CC1=CC=C(C=C1)C1CC(=NN1)C1=CN(N=C1C1=CC=C(F)C=C1)C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +AFPOJVYWLRQMRE-DTQAZKPQSA-N CC1=CC=C(C=C1)C(=O)\C=C\C1=CN(N=C1C1=CC=C(F)C=C1)C1=CC=CC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KQYMWYKOFURJHF-UHFFFAOYSA-N FC1=CC=C(C=C1)C1=NN(C=C1C1=NNC(C1)C1=CC=C(Br)C=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +JVGKEHYHYGZVLF-XNTDXEJSSA-N FC1=CC=C(C=C1)C(=O)\C=C\C1=CN(N=C1C1=CC=C(F)C=C1)C1=CC=CC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +YESOBPZQZHEIHN-UHFFFAOYSA-N FC1=CC=C(C=C1)C1=NN(C=C1C1=NNC(C1)C1=CC=C(Cl)C=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ILQFVJFCPKXCMQ-UHFFFAOYSA-N FC1=CC=C(C=C1)C1CC(=NN1)C1=CN(N=C1C1=CC=C(F)C=C1)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MRZUPLUCUZMNJK-XNTDXEJSSA-N FC1=CC=C(C=C1)C1=NN(C=C1\C=C\C(=O)C1=CC=C(Br)C=C1)C1=CC=CC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HCGSAZYJFUPVHN-XNTDXEJSSA-N FC1=CC=C(C=C1)C1=NN(C=C1\C=C\C(=O)C1=CC=C(Cl)C=C1)C1=CC=CC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QMIXHJSEPKYDRQ-DTQAZKPQSA-N FC1=CC=C(C=C1)C1=NN(C=C1\C=C\C(=O)C1=CC=CC=C1)C1=CC=CC=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QVOHCOBQKWAATG-HRBFTXTFSA-N CCCCCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)OCC1=C(Cl)C=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)OCC1=CC=CC=C1Cl spark 5.0 [] [] ['Alkaloids'] gram-negative +IEWXDRGWFLSPRH-BQYLNSIHSA-N NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O spark 4.0 ['Linear peptides', 'Tripeptides'] ['Oligopeptides', 'Small peptides'] ['Amino acids and Peptides'] gram-negative +IPJADQVWIYEEPB-BBACVFHCSA-N CCCCCCCCCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN spark 5.0 [] [] ['Alkaloids'] gram-negative +TZNICSXXEVRNNW-ORYMTKCHSA-N CCCCCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN spark 4.0 [] [] ['Alkaloids'] gram-negative +TYSJHNVALLYLGI-HRBFTXTFSA-N CCCCCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)OCC1=CC=CC=C1Cl)NC(=O)[C@@H](N)CCCCNC(=O)OCC1=C(Cl)C=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BRIUNMWQFDRLBA-HVRJTYTESA-N CCCCCCCCCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)OCC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +AUPSYRAKIHRWKQ-BQYLNSIHSA-N N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1Cl)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCC1=C(Cl)C=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +SOCRDQYRBHXGGT-HVRJTYTESA-N CCCCCCCCCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCNC(=O)OCC1=CC=CC=C1Cl)NC(=O)[C@@H](N)CCCCNC(=O)OCC1=C(Cl)C=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +XXHUHZOIPUXMAS-HRBFTXTFSA-N CCCCCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)OCC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +WRIPDGUJWSPNTH-HVRJTYTESA-N CCCCCCCCCCCCNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)OCC1=C(Cl)C=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)OCC1=CC=CC=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +IRQLHLODRZDTDD-KJHZUQIMSA-N CC(=O)N[C@@H](CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](COC(N)=O)O[C@H]1\N=C1/N[C@H]([C@H](O)CN)[C@H](N1)C(O)=O spark 4.0 ['Streptothricins and derivatives'] ['Nucleosides'] ['Carbohydrates'] gram-negative +YBMJRABLPQOZQR-UHFFFAOYSA-N CC1=NC=C(N1CC1=NN=C(O1)C1=CC=CC(F)=C1)[N+]([O-])=O spark 4.0 gram-negative +FMTZNDJCOQBVQQ-UHFFFAOYSA-N CC1=NC=C(N1CC1=NN=C(CC2=CC(F)=CC=C2)O1)[N+]([O-])=O spark 4.0 gram-negative +ISUYYAKAVPMZIS-BFHYXJOUSA-N COC1=CC2=C(C=C1)N=C(N2)C1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O spark 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +VBHLKXFYCOUCIX-BFHYXJOUSA-N CC1=CC2=C(C=C1)N=C(N2)C1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O spark 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +RBSNFJOAVHZBAD-YNEHKIRRSA-N OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C2=NC3=C(N2)C=C(F)C=C3)C(=O)NC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +UBZSJOPEECPWOH-YNEHKIRRSA-N OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C2=NC3=C(N2)C=CC=C3)C(=O)NC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +LEZQBKGECDFMOL-IPMKNSEASA-N OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C2=NC3=C(N2)C2=CC=CC=C2C2=CC=CC=C32)C(=O)NC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +TXHJMXQXNYIQNA-GVDBMIGSSA-N OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C2=NC3=C(N2)C=C2C=CC=CC2=C3)C(=O)NC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +WJSHTBCUCAGNBB-LVSMMTLPSA-N OC(=O)CC[C@@H](NC(=O)C1=CC=C(COC2=CC(\C=C3/SC(=S)NC3=O)=CC=C2)C=C1)C(O)=O spark 4.0 [] [] ['Alkaloids'] gram-negative +CBWGOJDQVZCKCL-LVSMMTLPSA-N OC(=O)CC[C@@H](NS(=O)(=O)C1=CC=C(COC2=CC(\C=C3/SC(=S)NC3=O)=CC=C2)C=C1)C(O)=O spark 4.0 [] [] [] gram-negative +RFHWCYKMDGEZIO-UHFFFAOYSA-N CCOC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(NCC3=CN(CC4=CN=C(N)N=C4N)N=N3)=N2)C1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +YKQOSKADJPQZHB-YNWHQGOSSA-N CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@H](C)O spark 7.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VRLRJBATFPTJLW-UHFFFAOYSA-N NC1=NC(N)=C(CNC2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C=N1 spark 4.0 [] [] ['Alkaloids'] gram-negative +WZQCANAIDLCZOQ-UHFFFAOYSA-N COC1=CC(CC2=CN=C(NC3=NC4=C(C=C3F)C(=O)C(=CN4C3CC3)C(O)=O)N=C2N)=CC2=C1OCCN2 spark 4.0 [] [] ['Alkaloids'] gram-negative +JMZALXJGKXPOID-UHFFFAOYSA-N COC1=CC(CC2=CN=C(N)N=C2NC2=NC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)=CC2=C1OCCN2 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +UYQAUWXLJSCBKB-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(NN12)C1=CC=C(C=C1)C1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +HXSWYGORRJZDOX-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(NN12)C1=CC=C(C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +AMAUOYAXZBGZPU-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(=NN12)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +PIDHFEIFTFTUAM-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(NN12)C1=CC=CC(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +VITWEHKBVJMHAP-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(=NN12)C1=CC(Cl)=CC(Cl)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +QCEZJKDSJSFBJB-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(=NN12)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O spark 5.0 gram-negative +IPRACHQKJMLFJC-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(NN12)C1=CC=CC=C1OC spark 5.0 [] [] ['Alkaloids'] gram-negative +QDQIJBUTMTUYDG-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(=NN12)C1=CC=C(N)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +OYLLLUYYVNWVAQ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1NN2C(S1)=NN=C2C1=CC(OC)=CC=C1Br spark 5.0 [] [] ['Alkaloids'] gram-negative +OXHHBYAGJNAYKE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=NN2C(S1)=NN=C2C1=CC(OC)=CC=C1Br spark 5.0 [] [] ['Alkaloids'] gram-negative +HMBOWGKGBVLHOY-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(NN12)C1=CC=C(Cl)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CMMBNINETFODBE-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(NN12)C1=CC=CC=C1Cl spark 5.0 [] [] ['Alkaloids'] gram-negative +UIOXLVCHGAJMQN-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(=NN12)C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +CYNGYJRJNPGDEH-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(=NN12)C1=CC(C)=CC(C)=C1 spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BGBPNRDNXGSCOX-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NNC(=S)N1N spark 5.0 [] [] ['Alkaloids'] gram-negative +NZPLZRLJWJUWDI-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(NN12)C1=CC=C(C=C1)[N+]([O-])=O spark 5.0 gram-negative +OZFNBKYVINJEAF-UHFFFAOYSA-N COC1=CC=C(C2NN3C(S2)=NN=C3C2=CC(OC)=CC=C2Br)C(OC)=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +KIZUVBHTUYLWEI-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(NN12)C1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +HXGIKZMTGDYQGO-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(=NN12)C1=CC=C(I)C=C1I spark 5.0 [] [] [] gram-negative +WHOUXNFIRDMSKQ-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(=NN12)C1=CC=C(C)C=C1O spark 5.0 [] [] ['Alkaloids'] gram-negative +YCBAKFGRYGIARK-UHFFFAOYSA-N COC1=CC=C(Br)C(=C1)C1=NN=C2SC(=NN12)C1=CC=C(C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +GMQYRVFAOONCKK-CCFRKHFESA-N CC(C)=CC(=O)[C@@H](O)C(\C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids', 'Tetraketide meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +BVMBUTKOXFARAC-LJHGRVQBSA-N CC(C)C[C@H](O)C(=O)C(C)CCC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +VYQSISDGHVLRPS-CWBAOMBQSA-N CC(C)=C\C(C=O)=C(\C)CCC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +VYQSISDGHVLRPS-VIVBUFDOSA-N CC(C)=C\C(C=O)=C(/C)CCC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +RFIIOYJLKCYOCK-PUMPRSRSSA-N CC(C)=CC[C@@H](O)C(\C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +SARNJEPZDCTAHR-ZAGCOSOKSA-N CC(CCC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2)C(=O)[C@H](O)C=C(C)C spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +HIGHTOPFNURUCC-OPOQHEMHSA-N COC([C@H](O)C=C(C)C)C(\C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +ZOWAKKPZMKIVST-PSMGVCQDSA-N C\C(CC\C=C(/C)C=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +NDNRSEWGNFSFQF-OBGZPPDCSA-N CC(C)=C[C@H]1[C@H](C\C(C)=C\CC[C@]2(C)CCC3=C(O2)C(C)=CC(O)=C3)C=C(C)C1=O spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +XZBFFTFZGNJTEM-VZAWPUKTSA-N CC(C)=CC(C(O)=O)C(\C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +CHKKJDHXYINKDR-NTNCAPJNSA-N CC(C)C[C@@H](O)C(=O)C(C)\C=C/C\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +CBIUHPWNXBUXBG-AZIDNILZSA-N CC(C)=C[C@@H](O)C(=O)C(\C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +YIWOAJFKIIOXPS-BXYCSXDPSA-N CC(C)=C[C@H](O)[C@@H](O)C(\C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(O1)C(C)=CC(O)=C2 spark 4.0 ['Prenyl quinone meroterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +XKPFMTUKECOPSX-TWKHWXDSSA-N NCC1CN(C\C1=N/OCC1=CC2=C(OCCO2)C=C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O spark 7.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +ARUGEKCXYMZJHD-AJBULDERSA-N COC1=C(OC)C(OC)=C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +XCAFCTVOAPGHQW-NDZAJKAJSA-N COC1=C(OC)C=C(C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)=C1)[N+]([O-])=O spark 7.0 gram-negative +IFAKLRUWUJLBJV-MWAVMZGNSA-N COC1=CC(OC)=C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +SCSOCGZTRBWDPW-NDZAJKAJSA-N COC1=C(OC)C(=C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C=C1)[N+]([O-])=O spark 6.0 gram-negative +ISNBMBSAKCMRQU-NDZAJKAJSA-N NCC1CN(C\C1=N/OCC1=CC2=C(OCO2)C=C1Cl)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O spark 7.0 [] [] ['Alkaloids'] gram-negative +ALIKJFNRZHHZBU-AJBULDERSA-N COC1=C(OC)C=C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C(Br)=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +PDSPOGXHHCGGBA-BIZUNTBRSA-N COC1=C(OC(F)F)C=CC(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +UNRAGSINFCXHTI-JBASAIQMSA-N CC1=C(C)C=C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +QILWRIKTOBQJCG-RDRPBHBLSA-N NCC1CN(C\C1=N/OCC1=CC2=C(OCO2)C=C1[N+]([O-])=O)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O spark 8.0 gram-negative +WMOWZFQVIDBAHO-ROMHNNFLSA-N NCC1CN(C\C1=N/OCC1=CC=C(OCC2=CC=CC=C2)C=C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +NAZOGDXTZHXCSF-AJBULDERSA-N COC1=C(OC)C(Cl)=CC(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)=C1 spark 8.0 [] [] ['Alkaloids'] gram-negative +SWMZSFDNNKGMOZ-XHLNEMQHSA-N COC1=CC=C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +NRCHPIWWWGLNCE-MWAVMZGNSA-N COC1=CC(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)=C(OC)C=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +HCCNCSSYIFWSRH-AJBULDERSA-N COC1=C(OC)C=C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C(F)=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +JTTRZDRRABHFFS-TWKHWXDSSA-N COC1=CC=CC(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)=C1OC spark 7.0 [] [] ['Alkaloids'] gram-negative +LLPLZFLJHALUJD-ZCTHSVRISA-N COC1=C(OC)C(Cl)=C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +SGKZWMMLODDIKR-TWKHWXDSSA-N COC1=C(OC)C=C(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)C=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +TUXJKYXRHXQDCX-AJBULDERSA-N COC1=CC(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)=CC(OC)=C1OC spark 6.0 [] [] ['Alkaloids'] gram-negative +WPZZKYAVFBZFIP-VUTHCHCSSA-N NCC1CN(C\C1=N/OCC1=CC2=C(OCO2)C=C1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O spark 7.0 [] [] ['Alkaloids'] gram-negative +RMPHWLODMSCRPK-LZBRRTOVSA-N COC1=C(OCC2=CC=CC=C2)C=CC(CO\N=C2/CN(CC2CN)C2=C(F)C=C3C(=O)C(=CN(C4CC4)C3=N2)C(O)=O)=C1 spark 6.0 [] [] ['Alkaloids'] gram-negative +FJICBCBBKQRQOB-TWKHWXDSSA-N COC1=CC=CC(OC)=C1CO\N=C1/CN(CC1CN)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=N1)C(O)=O spark 7.0 [] [] ['Alkaloids'] gram-negative +AORLEWGZMFBGQF-OLZOCXBDSA-N OC(=O)[C@@H](CCCCNC=O)NC(=O)[C@@H]1COC(=N1)C1=CC=CC=C1O spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +AORLEWGZMFBGQF-STQMWFEESA-N OC(=O)[C@H](CCCCNC=O)NC(=O)[C@@H]1COC(=N1)C1=CC=CC=C1O spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +LWBHLXQYPONNMA-LIFKHAEASA-N CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IXRNGCGEFHIYHT-IDZWUQHOSA-N CC(C)C[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UCIKXONLDCLDSA-IXOPCBIBSA-N CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QEHAHDXXFVQSKQ-CNZNDRIXSA-N CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O spark 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LJZZFIJKPMCNMC-VNVAOSNFSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(N)=O spark 4.0 ['RiPPs-Microcins'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WDUCDEJBLQNCDG-IXOPCBIBSA-N CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QOMKOUUXSWYLJC-IUSQRRNMSA-N CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IYNLYYBUFDYSTL-VRABLVMWSA-N CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)O)C(N)=O spark 4.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +UFESGSQGSFUKIY-XLRJHBHESA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(N=CC(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)N(C)C spark 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +OXQOPRKCALWNPI-OWLUCLAESA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=CN=C(C5=CC=CC=C5)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +WAQLSPZLWCWZGR-ZQFJBBJSSA-N CCCC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BNQNTGBATISKPQ-OOPMNPBMSA-N CN(C)CC(C)(C)CNC1=NC(F)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +PRBACAMOCSNNQZ-JIQDKVDFSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(Cl)N=C(NCC(C)(C)CN5CCCC5)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +WXFYDENZLJLZQQ-OTINRYPKSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C)N=CC(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ONTDOPYDJLXDGA-RCLXAOJMSA-N CCCNC1=NC(F)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HOBKNWSFBXAWKC-YYFXRHHDSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(F)N=CC(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BCMBPGATOULNII-RCLXAOJMSA-N CCCNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ZGBJMNFOFBRLNE-FBUVNXAESA-N CN(C)CCNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YKNDFWYLERMKTH-RCLXAOJMSA-N COCCNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BZWQMLMGFBFOPX-RCLXAOJMSA-N CC(C)NC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +SFQDLSJFVVABCR-YPMLNHAWSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=CN=C(C)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ZSTDQGMLUFWZPM-CPRMMNFQSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(Cl)N=C(C)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +XWSZEUCWYAJIQY-XHNZJVNKSA-N CCCC1=NC(N(C)C)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +REHUGIGTOGMUDE-FSFWDWBLSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(Cl)N=C(C5=CC=CC=C5)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +PUSAENPGUISWKL-MDBUFAIZSA-N COC1=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C(O)C=N1 spark 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +ZFXIDMIDRUWPOR-OSDQCBOUSA-N CC(C)OCCNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +DFJRCZFEWSKNJH-OSDQCBOUSA-N CC(C)CCNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BLQIPKUGANWASC-FBUVNXAESA-N CC(C)CNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BSQYHHZSKPJLDR-RBUWLMDVSA-N CCNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +YOIUVSYDZXHRAZ-WYGLZIAUSA-N CNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +UPTIFIJTXCCFSF-CKTZFDLHSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(N=CC(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C1=CC=CC=C1 spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +NIGRMMFFCAPFEH-YYFXRHHDSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(Cl)N=CC(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +BDFMKPWIUXSBOZ-ILBVQXBRSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=CN=CC(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +SWZQDBVALWKPCP-OSDQCBOUSA-N CCCNC1=NC(N(C)C)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +UYPPCLKCWNTNER-OOPMNPBMSA-N CN(C)CC(C)(C)CNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +SPRWMAFBBOMVLR-OSDQCBOUSA-N CN(C)CCCNC1=NC(Cl)=C2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)C2=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +GYVVNCCVLSKZBV-JBZYJMBWSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(N=C(NC(=O)CNC(C)(C)C)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)N(C)C spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +DLDAHSHFRWCNBU-IVSSRHAJSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(F)N=C(NC(=O)CNC(C)(C)C)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +CGFCDHOXJDPVBZ-IVSSRHAJSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(Cl)N=C(NC(=O)CNC(C)(C)C)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 5.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +UKCGNDONQAOGJW-NKUNFYDOSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(F)N=C(N)C(O)=C4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O spark 7.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +GPCSFYIBSFIWMF-SYFLCEGRSA-N C[C@H]1COC2=C(N3CCN(C\C(=N/OCC4=CC=CC=C4)C4=CC=CC=C4)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O spark 5.0 [] [] ['Alkaloids'] gram-negative +CLRFVSBTVZBDBF-UHFFFAOYSA-N NCC(NO)C1=CNC2=C1C(Br)=CC=C2 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +KUWMXQBSJXXXEZ-UHFFFAOYSA-N NCC(NO)C1=CNC2=C1C=CC(Br)=C2 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +AQJPNXYYGZSFLP-UHFFFAOYSA-N NCC(NO)C1=CNC2=C1C=C(Br)C=C2 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +OFCFFDDVCPRLSG-UHFFFAOYSA-N NCC(NO)C1=CNC2=C1C=CC=C2 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VCJYYJPFEJAFJY-UHFFFAOYSA-N NCC(NO)C1=CNC2=C1C=C(Cl)C=C2 spark 4.0 ['Aminoacids'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +ZIHAIDYTWYOQQJ-UHFFFAOYSA-N NCC(NO)C1=CNC2=C1C=CC(Cl)=C2 spark 5.0 ['Aminoacids'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +XLXHGSUZBSJJAC-UHFFFAOYSA-N NCC(NO)C1=CNC2=C1C=C(I)C=C2 spark 5.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +NKWDOXRKTDAXBH-UHFFFAOYSA-N NCC(NO)C1=CNC2=C1C=C(F)C=C2 spark 5.0 ['Aminoacids'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +MGQCKDDWVUBVIE-UHFFFAOYSA-N NCC(NO)C1=CNC2=C1C=CC(F)=C2 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZFSBZAQKTZCUDZ-KGVSQERTSA-N ON1C2=CC(=CC=C2N=C1C1=CC=C(NC(=O)\C=C\C2=CC=C(F)C=C2)C=C1)[N+]([O-])=O spark 4.0 gram-negative +PKJBWJRARCOLMO-NYYWCZLTSA-N CC1=C(C=C2N(O)C(=NC2=C1)C1=CC=C(NC(=O)\C=C\C2=CC=C(F)C=C2)C=C1)[N+]([O-])=O spark 4.0 gram-negative +OJCQHQZIUGPFKL-YIXHJXPBSA-N COC1=CC=C(\C=C\C(=O)NC2=CC=C(C=C2)C2=NC3=CC=C(C=C3N2O)[N+]([O-])=O)C=C1 spark 4.0 gram-negative +GSAHDOWYLYIUPO-HNNXBMFYSA-N CC(C)(C)NC(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)C1=NN=C2N=CC=CN12 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +KCAJIPFAARMAST-SFHVURJKSA-N O=C(NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)C1=NN=C2N=CC=CN12)C1=CC=CC=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +HLCYECPAKIWQJN-INIZCTEOSA-N CCCCNC(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)C1=NN=C2N=CC=CN12 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +GQFQOWMTSDDOSV-HNNXBMFYSA-N CC(C)NC(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)C1=NN=C2N=CC=CN12 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +QNXLLJAJPKPZTF-SFHVURJKSA-N O=C(NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)C1=NN=C2N=CC=CN12)OC1=CC=CC=C1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +YKQOSKADJPQZHB-QNPLFGSASA-N CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O spark 6.0 6.0 ['Cyclic peptides', 'Lipopeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +HBNUKMHNLMOGPD-KGXZHFCSSA-N CCN(CC)CC1=CC(=CC(CC=C(C)C)=C1O)C(=O)NC1=C(O)C2=CC=C(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]3O)C(C)=C2OC1=O spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AYHQTYARZXFDAR-ZNHXKFHXSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC(CC=C(C)C)=C(O)C(CN5CCN(CC5)C5=NC=CC=N5)=C4)C(=O)OC3=C2C)OC1(C)C spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +LSIHXVFKOUQSCI-DTQKBJJSSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC(CC=C(C)C)=C(O)C(CN5CCN(CCCN(C)C)CC5)=C4)C(=O)OC3=C2C)OC1(C)C spark 4.0 [] [] [] gram-negative +GQDPPTXTWFHGBE-KRILQTMBSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC(CC=C(C)C)=C(O)C(CN(C)C(=O)CN(C)C)=C4)C(=O)OC3=C2C)OC1(C)C spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +WGIUJODIQGEXLC-FOBXNBQISA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC(CC=C(C)C)=C(O)C(CN(C)C(=O)C5=CC=CC=C5)=C4)C(=O)OC3=C2C)OC1(C)C spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +ITAAVVXUUYRUIK-KGXZHFCSSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC(CC=C(C)C)=C(O)C(CN(C)C(=O)CC5=NN=NN5)=C4)C(=O)OC3=C2C)OC1(C)C spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +QKQFJSWIVTUZTJ-KGXZHFCSSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC(CC=C(C)C)=C(O)C(CN(C)C(=O)CS(C)(=O)=O)=C4)C(=O)OC3=C2C)OC1(C)C spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +JMQCSPOOUQDYJB-ZNHXKFHXSA-N CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC(CC=C(C)C)=C(O)C(CN(C)C(=O)CCCN(C)C)=C4)C(=O)OC3=C2C)OC1(C)C spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +CYMXDVUOZGHVJG-TXGWYGCDSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +KPMIRYWEICIUIZ-WFVNCUSQSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2O[C@H](CNC1=O)[C@@H](OCC1=CC=CC=C1)[C@@H]2O)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MUAFYQYJDSLGGY-JXXOUMMSSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3=CC=C(O)C=C3)NC1=O)[C@@H](OCC1=CC=CC=C1)[C@@H]2O)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WGKNDRYEJRZDAC-MHPWGWOTSA-N CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]2O[C@H](CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3=CC=C(O)C=C3)NC1=O)[C@@H](OCC1=CC=CC=C1)[C@@H]2O)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +ODWBTIFUOCYRPH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOC1=CC(C[N+](C)(C)C)=CC(C[N+](C)(C)C)=C1 spark 5.0 gram-negative +LXIAHJSRGWGAMM-UHFFFAOYSA-N CCCCCCCCCCCCCCOC1=CC=CC(C[N+](C)(C)C)=C1C[N+](C)(C)C spark 5.0 gram-negative +OPLQKFPZKHSMDQ-UHFFFAOYSA-N CCCCCCCCCCCCCCOC1=CC=C(C[N+](C)(C)C)C=C1C[N+](C)(C)C spark 5.0 gram-negative +UUMQRTYHVBXFOU-UHFFFAOYSA-N CCCCCCCCCCCCCCOC1=CC=C(C[N+](C)(C)C)C=C1 spark 4.0 gram-negative +RMVMMJNHPNCEST-UHFFFAOYSA-N CCCCCCCCCCCCOC1=CC(C[N+](C)(C)C)=CC=C1C[N+](C)(C)C spark 4.0 gram-negative +MOTZDAYCYVMXPC-UHFFFAOYSA-N CCCCCCCCCCCCOS(O)(=O)=O spark 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-negative +VICYBMUVWHJEFT-UHFFFAOYSA-N CCCCCCCCCCCC[N+](C)(C)C spark 4.0 gram-negative +LXKFPECXZRFWMN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOC1=CC(C[N+](C)(C)C)=CC=C1C[N+](C)(C)C spark 5.0 gram-negative +LECMCFIRGPKGGU-UHFFFAOYSA-N CCCCCCCCCCCCCCOC1=CC(C[N+](C)(C)C)=CC(C[N+](C)(C)C)=C1 spark 5.0 gram-negative +AVXOJHZPNVLXPD-UHFFFAOYSA-N CCCCCCCCCCOC1=CC=C(C[N+](C)(C)C)C=C1 spark 5.0 gram-negative +KNDYFLICVNLSHE-UHFFFAOYSA-N CCCCCCCCCCCCCCOC1=C(C[N+](C)(C)C)C=CC=C1C[N+](C)(C)C spark 4.0 gram-negative +DYIITZQBSVDEMK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOC1=CC(C[N+](C)(C)C)=CC=C1C[N+](C)(C)C spark 5.0 gram-negative +PXULTZPLJFXABK-UHFFFAOYSA-N CCCCCCCCCCCCCCOC1=CC(C[N+](C)(C)C)=CC=C1C[N+](C)(C)C spark 5.0 gram-negative +LUCDRJDKCKYDNX-UHFFFAOYSA-N CCCCCCCCCCOC1=CC(C[N+](C)(C)C)=CC=C1C[N+](C)(C)C spark 4.0 gram-negative +XDOBDGOMTXAFSV-UHFFFAOYSA-N CC1=C([NH+]([O-])C2=CC=CC=C2N1O)C(=O)NCCO spark 5.0 gram-negative +JLYPHZCHHXGGBP-FOUPRROGSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NJAHWHJGXZBLJY-PEGQFYQQSA-N CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +CBRSTEILFFCWCY-FOUPRROGSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +KYBPXJOFKYEBSJ-WDFSWRBRSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 4.5 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +FZXXYYDBDGBURM-HUWORKIMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 4.0 4.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SNIVGAGLHPXJOV-ILVHNFSHSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 5.0 ['RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QCQRMOHNUXHTKB-VUMXTBBDSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 4.0 4.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +QCQRMOHNUXHTKB-CZFWSLRPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 4.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +URRHCVIFOCOHQO-JWGICDPUSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 5.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IHDIPKUESGTSEA-KJAJOJDSSA-N CCC(C)C(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CC1=CC=CC=C1)C(C)C)C(=O)NC(CC(C)C)C(N)=O spark 4.0 ['Linear peptides', 'RiPPs-Lasso peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +RNPMPTVXOKINLZ-OSYMYGHISA-N CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 6.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SDXHFGQTTLDWPF-WRNSVBAXSA-N CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)C(NC(=O)C(N)CC1=CC=CC=C1)C(C)C)C(=O)NC(CC(C)C)C(N)=O spark 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +NCXCEXXJWZAXKG-JZAQFDHPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +SDXHFGQTTLDWPF-RZIRHHKJSA-N CC[C@H](C)[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@H](CC(C)C)C(N)=O spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +IGTUPJMLUNCRME-VTKIVCRMSA-N CC[C@H](C)[C@H](NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NGMUKDUUYNQIJK-RZIRHHKJSA-N CC[C@H](C)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC1=CC=CC=C1)C(N)=O spark 5.0 5.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +NDCIQFVAMXGSDQ-SCBLGKRXSA-N COC1=CC=C2N=C(OC)C(=CC2=C1)[C@@H](C1=CC=CC=C1)C(O)(CCN(C)C)C1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +XWNWIFOGVZLCJB-GDMQMNJASA-N NCCCC1NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(CC23CC4CC(CC(C4)C2)C3)NC(=O)C(CCCN)NC(=O)C(NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)C(CCCN)NC(=O)C(NC1=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MBWXGKOOKNRJKL-KFCOZUASSA-N CC(C)C1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(CC23CC4CC(CC(C4)C2)C3)NC(=O)C(CCCN)NC(=O)C(NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)C(CCCN)NC1=O)C12CC3CC(CC(C3)C1)C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +XYVCOBGTHBMEER-WQIHZCGPSA-N NCCCC1NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(NC(=O)[C@H](CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(NC1=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 spark 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FFEFVBUGYIAQEH-LTBLAYSISA-N CC(C)C1NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)C(CCCN)NC(=O)C(NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN)NC(=O)C(CC23CC4CC(CC(C4)C2)C3)NC(=O)C(CCCN)NC1=O)C(C)C spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WMCHMBHWRLPJKP-UHFFFAOYSA-N O=C(NC1=CC=CC=C1)C(=O)C1=CNC2=CC=CC=C12 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +LDMKQGDSXJEJHC-UHFFFAOYSA-N C1CC2=C(NC3=CC=CC=C23)C(=N1)C1=CC=CC=C1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +QSEXKDCOIRWKGQ-UHFFFAOYSA-N COC1=CC=C2NC3=C(CCN=C3C3=CC=CC=C3)C2=C1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +VGWBMVBBCGVTFI-UHFFFAOYSA-N COC1=CC=C2NC3=C(CCNC3C3=CC=CC=C3)C2=C1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IYLDJJZSHNIIOQ-UHFFFAOYSA-N CC1=C(C(=O)C(O)=O)C2=CC=CC=C2N1 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +DWLVFWDCSFTDOD-UHFFFAOYSA-N OC(=O)C(=O)C1=CNC2=CC=CC=C12 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +RZBGGMHFGIUJNM-UHFFFAOYSA-N CC1=C(C(=O)C(=O)NC2=CC=CC=C2)C2=CC=CC=C2N1 spark 4.0 [] [] ['Alkaloids'] gram-negative +RWQFWZFKVQMVRC-UHFFFAOYSA-N CCN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +LTXGRTRPGIEYRI-UHFFFAOYSA-N C[N+]1=NN(C2CCNCC2)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +ZPLRPANLJPUZKF-UHFFFAOYSA-N CCCCCCCCN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +TXQLIVDIRDRVFL-UHFFFAOYSA-N CCCCN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +DMHZADXOJZJMFW-UHFFFAOYSA-N C[N+]1=NN(CC2=CC=CC=C2)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +HSGDGHACQACHDB-UHFFFAOYSA-N CN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +NSOMCJDHOCHGKJ-UHFFFAOYSA-N CCCCCN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +MSYWVIAAQWKDSY-UHFFFAOYSA-N CCCCCCCCCCCCN1N=[N+](C)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +CBSDNEZFYOHXIZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCN1N=NC2=C1C(=O)C1=CC=CC=C1C2=O spark 6.0 [] [] ['Alkaloids', 'Polyketides'] gram-negative +CEPHZXDKDYEJBM-UHFFFAOYSA-N C[N+]1=NN(CC2=NC=CC=C2)C2=C1C(=O)C1=CC=CC=C1C2=O spark 5.0 gram-negative +GAWVZHKNUSCPAY-YSFYVZBISA-N CC(C)(O)[C@@H]1CC[C@]2(C)C(=CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCC(O)=O spark 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +KOBANWAAKSSVAC-FCINTTPOSA-N CC(C)([C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]23C)C(O)=O)[C@@]1(C)C(O)=O)C(O)=O spark 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +FSLQFWRIMSXMGP-UHFFFAOYSA-N OCCN(CCO)CC1=CC=CC(Cl)=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ISIOCNFLEMFKTN-LVSMMTLPSA-N OC(=O)CC[C@@H](NC(=O)C1=CC=CC(CNC2=CC=C(\C=C3/SC(=S)NC3=O)C=C2)=C1)C(O)=O spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +AQJKYFLGRVVSNX-LVSMMTLPSA-N OC(=O)CC[C@@H](NC(=O)C1=CC=C(CNC2=CC(\C=C3/SC(=S)NC3=O)=CC=C2)C=C1)C(O)=O spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ZSUVDKFLDHDMOZ-UHFFFAOYSA-N OC1=CC(Cl)=CC(Cl)=C1N1C=C(Cl)C(Cl)=C1Cl spark 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-negative +RGDAAAZWUJXHMU-UHFFFAOYSA-N OC1=CC(Cl)=C(Cl)C=C1N1C=C(Cl)C(Cl)=C1Cl spark 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-negative +KMWCXVDCUPWKPA-UHFFFAOYSA-N CC1=CSC(=N1)C1=NC(COC2=C3CC4=CC(CCNC(N)=N)=CC(CC5=CC(CCNC(N)=N)=CC(CC6=CC(CCNC(N)=N)=CC(CC2=CC(CCNC(N)=N)=C3)=C6O)=C5OCC2=CSC(=N2)C2=NC(C)=CS2)=C4O)=CS1 spark 5.0 [] [] [] gram-negative +KTBUHCWDAYWESY-UHFFFAOYSA-N NC(=N)NCCC1=CC2=C(O)C(CC3=C(O)C(CC4=C(O)C(CC5=C(O)C(C2)=CC(CCNC(N)=N)=C5)=CC(CCNC(N)=N)=C4)=CC(CCNC(N)=N)=C3)=C1 spark 5.0 [] [] [] gram-negative +OZZMUVKANAPKGI-UHFFFAOYSA-N NC(=N)NCCCCCCCCCCNC(N)=N spark 4.0 ['Acyclic guanidine alkaloids', 'Polyamines'] ['Guanidine alkaloids', 'Ornithine alkaloids'] ['Alkaloids'] gram-negative +CVZUALXFHDLMAF-UHFFFAOYSA-N CC1=NC(=CC=C1)C1=NC(COC2=C3CC4=CC(CCNC(N)=N)=CC(CC5=CC(CCNC(N)=N)=CC(CC6=CC(CCNC(N)=N)=CC(CC2=CC(CCNC(N)=N)=C3)=C6O)=C5OCC2=CC=CC(=N2)C2=CC=CC(C)=N2)=C4O)=CC=C1 spark 5.0 [] [] [] gram-negative +OQLKNTOKMBVBKV-UHFFFAOYSA-N NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZTVPPXVYUZLCDE-UHFFFAOYSA-N CC1=CN=C(C=C1)C1=CC=C(COC2=CC=C(CCNC(N)=N)C=C2)C=N1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +VOZCWCXAQHUUCY-UHFFFAOYSA-N CC1=CSC(=N1)C1=NC(COC2=CC=C(CCNC(N)=N)C=C2)=CS1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VRQGDMVNZLZUDH-UHFFFAOYSA-N CC1=CN=C(C=C1)C1=CC=C(COC2=C3CC4=CC(CCNC(N)=N)=CC(CC5=CC(CCNC(N)=N)=CC(CC6=CC(CCNC(N)=N)=CC(CC2=CC(CCNC(N)=N)=C3)=C6O)=C5OCC2=CC=C(N=C2)C2=NC=C(C)C=C2)=C4O)C=N1 spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +BVCIJDZTFJUFRP-UHFFFAOYSA-N CC1=CC=CC(=N1)C1=NC(COC2=CC=C(CCNC(N)=N)C=C2)=CC=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +AQVMAAVRRJTLMJ-UHFFFAOYSA-N NC(=N)NCCC1=CC=C(O)C=C1 spark 4.0 ['Phenylethylamines'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +NTKHEOJBPXFULD-UHFFFAOYSA-N OC1=CC(Cl)=C(Cl)C(Cl)=C1N1C=C(Cl)C(Cl)=C1Cl spark 5.0 ['Pyrrole alkaloids'] ['Proline alkaloids'] ['Alkaloids'] gram-negative +NQUDADRZXBXFOV-JMJANOEMSA-N CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@H]3[C@H](O)OC(=O)C3=CC[C@@H]12 spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +GVYVUZXCYYBRKS-GJTCYCQFSA-N CC(=O)O[C@@H]1OC=C2[C@H]1[C@@]1(C)CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C=O)[C@@H]1C[C@@H]2OC(C)=O spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +KLKIESMJEUHQLI-ABXGFVEVSA-N CC(CC\C=C(\C)CCC\C=C(\C)CCC1=COC=C1)\C=C1/OC(=O)C(C)=C1O spark 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +HPVSJNGZYYDDMU-CHVWLSOJSA-N C[C@@H](CCC\C(C)=C\CC\C(C)=C\CCC1=COC=C1)\C=C1/OC(=O)C(C)=C1O spark 4.0 ['Linear sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +ASDDNTIFAUVZTF-GHVIDDCHSA-N COC(=O)C1=CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(COC(C)=O)[C@H]3CC[C@]2(C)[C@@H]1C=O spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +WKNPZHVTIXXKDH-NXZGYMOBSA-N CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)[C@H]3[C@H](OC(C)=O)OC=C3[C@H](C[C@@H]12)OC(C)=O spark 4.0 ['Scalarane sesterterpenoids'] ['Sesterterpenoids'] ['Terpenoids'] gram-negative +AROYJUCVKLJDAK-UHFFFAOYSA-N O=C1C=CC2(CCNC3=C2C2=NCCC4=CNC(=C24)C3=O)C=C1 spark 4.0 ['Pyrroloquinoline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UEIPEKCVTRRKHZ-XIBWCZPZSA-N NCC1OC(OC2[C@@H](N)CC(N)[C@H](OC3OC(COC(=O)NC4=CC=CC=C4)C(OC(=O)NC4=CC=CC=C4)C(N)C3OC(=O)NC3=CC=CC=C3)[C@H]2OC(=O)NC2=CC=CC=C2)C(OC(=O)NC2=CC=CC=C2)C(OC(=O)NC2=CC=CC=C2)C1OC(=O)NC1=CC=CC=C1 spark 4.0 [] [] [] gram-negative +ANBLDDPXJNOXAB-UHFFFAOYSA-N NCC1OC(OC2C(COC(=O)NC3=CC=CC=C3)OC(OC3C(OC4OC(CN)C(OC(=O)NC5=CC=CC=C5)C(OC(=O)NC5=CC=CC=C5)C4N)C(N)CC(N)C3OC(=O)NC3=CC=CC=C3)C2OC(=O)NC2=CC=CC=C2)C(N)C(OC(=O)NC2=CC=CC=C2)C1OC(=O)NC1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +XSOWXVMPYQPZKL-AXYVUIDVSA-N COC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](OC3O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]3OC)[C@@H]2OC)[C@H](OC)[C@@H](N)[C@@H]1OC spark 4.0 [] ['Polyols'] ['Carbohydrates'] gram-negative +NPHJLXXLELYHCQ-UHFFFAOYSA-N CC(C)(C)C1=CC=C(COCC2OC(OC3C(OCC4=CC=C(C=C4)C(C)(C)C)C(N)CC(N)C3OC3OC(CN)C(OCC4=CC=C(C=C4)C(C)(C)C)C(OCC4=CC=C(C=C4)C(C)(C)C)C3N)C(OCC3=CC=C(C=C3)C(C)(C)C)C2OC2OC(CN)C(OCC3=CC=C(C=C3)C(C)(C)C)C(OCC3=CC=C(C=C3)C(C)(C)C)C2N)C=C1 spark 4.0 [] [] [] gram-negative +QKDQCKILUWUFLI-YOMJQHJTSA-N NCCC(OCC1=CC=C(Cl)C=C1)C(=O)NC1C[C@H](N)C(CC2O[C@H](CN)C(OCC3=CC=C(Cl)C=C3)C(OCC3=CC=C(Cl)C=C3)C2OCC2=CC=C(Cl)C=C2)[C@H](OCC2=CC=C(Cl)C=C2)[C@H]1OC1OC(COCC2=CC=C(Cl)C=C2)C(OCC2=CC=C(Cl)C=C2)C(N)C1OCC1=CC=C(Cl)C=C1 spark 4.0 [] [] [] gram-negative +GSBVVMROJGCMEW-UHFFFAOYSA-N NCC1OC(OC2C(COCC3=CC=C(Cl)C=C3)OC(OC3C(OCC4=CC=C(Cl)C=C4)C(N)CC(N)C3OC3OC(CN)C(OCC4=CC=C(Cl)C=C4)C(OCC4=CC=C(Cl)C=C4)C3N)C2OCC2=CC=C(Cl)C=C2)C(N)C(OCC2=CC=C(Cl)C=C2)C1OCC1=CC=C(Cl)C=C1 spark 4.0 [] [] [] gram-negative +HGSNQZPOEZGQCU-FQAJZHLQSA-N CN(C)C1=CC=C(CC(=O)OC2C(N)CC(N)C(OC3OC(CN)C(OC(=O)NC4=CC=C(C=C4)N(C)C)C(OC(=O)NC4=CC=C(C=C4)N(C)C)C3N)C2OC2OC(COC(=O)NC3=CC=C(C=C3)N(C)C)C(O[C@H]3OC(CN)[C@@H](OC(=O)NC4=CC=C(C=C4)N(C)C)[C@H](OC(=O)NC4=CC=C(C=C4)N(C)C)C3N)C2OC(=O)NC2=CC=C(C=C2)N(C)C)C=C1 spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +WZNWMXNNBAEEOO-YVOPECIASA-N COC[C@H]1OC(OC2C(CC(N)C(CC3OC(CN)C(OC)C(OC)C3OC)C2OC)NC(=O)C(CCN)OC)C(OC)[C@@H](N)[C@@H]1OC spark 4.0 [] [] ['Carbohydrates'] gram-negative +QXMHGFUWULFMSU-UHFFFAOYSA-N NCCC(OCC1=CC=CC=C1)C(=O)NC1CC(N)C(CC2OC(CN)C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C2OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OC1OC(COCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C(N)C1OCC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +MXZLYRNYJVGLSI-GBWPHOAASA-N COC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]2N)[C@H](OC)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](OC)[C@H](OC)[C@H]1N spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +JDOHQQHQRJAIJG-UHFFFAOYSA-N NCC1OC(OC2C(COCC3=CC=CC=C3)OC(OC3C(OCC4=CC=CC=C4)C(N)CC(N)C3OC3OC(CN)C(OCC4=CC=CC=C4)C(OCC4=CC=CC=C4)C3N)C2OCC2=CC=CC=C2)C(N)C(OCC2=CC=CC=C2)C1OCC1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +BARKKFJFZOCNGT-JHZZYXLTSA-N NCC[C@H](OC(=O)NC1=CC=CC=C1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OC(=O)NC3=CC=CC=C3)[C@H](OC(=O)NC3=CC=CC=C3)[C@H]2OC(=O)NC2=CC=CC=C2)[C@H](OC(=O)NC2=CC=CC=C2)[C@H]1O[C@H]1O[C@H](COC(=O)NC2=CC=CC=C2)[C@@H](OC(=O)NC2=CC=CC=C2)[C@H](N)[C@H]1OC(=O)CC1=CC=CC=C1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +YJNWOEQXMSFBIK-VLHGFHOQSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](OC(=O)NC3=CC=CC=C3)[C@H]2OC(=O)NC2=CC=CC=C2)[C@H](N)[C@@H](OC(=O)NC2=CC=CC=C2)[C@@H]1OC(=O)NC1=CC=CC=C1 spark 5.0 [] [] [] gram-negative +DJSMPFBATQBSPG-RIHDVPHVSA-N NC[C@H]1OC(O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](COCC4=CC=C(Cl)C=C4)[C@@H](OCC4=CC=C(Cl)C=C4)[C@H](N)[C@H]3OCC3=CC=C(Cl)C=C3)[C@H]2OCC2=CC=C(Cl)C=C2)[C@H](OCC2=CC=C(Cl)C=C2)[C@@H](OCC2=CC=C(Cl)C=C2)[C@@H]1OCC1=CC=C(Cl)C=C1 spark 4.0 [] [] [] gram-negative +ZKSAZEGNDVNKDX-USELQQCBSA-N CN(C)C1=CC=C(NC(=O)OCC2O[C@H](OC3C(N)CC(N)C(OC4OC(CN)C(OC(=O)NC5=CC=C(C=C5)N(C)C)C(OC(=O)NC5=CC=C(C=C5)N(C)C)C4OC(=O)NC4=CC=C(C=C4)N(C)C)C3OC(=O)NC3=CC=C(C=C3)N(C)C)[C@H](OC(=O)NC3=CC=C(C=C3)N(C)C)[C@@H](N)[C@@H]2OC(=O)NC2=CC=C(C=C2)N(C)C)C=C1 spark 4.0 [] [] [] gram-negative +FHTMKMDOFLIFOK-XIBWCZPZSA-N NCC1OC(OC2[C@@H](N)CC(N)[C@H](OC3OC(COC(=O)NC4CCCCC4)C(OC(=O)NC4CCCCC4)C(N)C3OC(=O)NC3CCCCC3)[C@H]2OC(=O)NC2CCCCC2)C(OC(=O)NC2CCCCC2)C(OC(=O)NC2CCCCC2)C1OC(=O)NC1CCCCC1 spark 4.0 [] [] [] gram-negative +DYIBCAYWXNHULG-KWVSSZAESA-N NCC1O[C@H](OC2C(COC(=O)NC3CCCCC3)OC(OC3C(OC4OC(CN)C(OC(=O)NC5CCCCC5)C(OC(=O)NC5CCCCC5)C4N)[C@@H](N)C[C@@H](N)[C@@H]3OC(=O)NC3CCCCC3)C2OC(=O)NC2CCCCC2)[C@H](N)C(OC(=O)NC2CCCCC2)C1OC(=O)NC1CCCCC1 spark 5.0 [] [] [] gram-negative +VMPZSDBDRRSCDM-ASCLPLFSSA-N NCC1O[C@H](OC2[C@@H](COC(=O)NC3=CC=C(Cl)C=C3)OC(OC3C(OC4OC(CN)C(OC(=O)NC5=CC=C(Cl)C=C5)C(OC(=O)NC5=CC=C(Cl)C=C5)C4N)C(N)CC(N)C3OC(=O)NC3=CC=C(Cl)C=C3)C2OC(=O)NC2=CC=C(Cl)C=C2)C(N)[C@@H](OC(=O)NC2=CC=C(Cl)C=C2)[C@@H]1OC(=O)NC1=CC=C(Cl)C=C1 spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +JVXNSVIHWNAIMY-JHZZYXLTSA-N NCC[C@H](OC(=O)NC1CCCCC1)C(=O)N[C@@H]1C[C@H](N)[C@@H](C[C@H]2O[C@H](CN)[C@@H](OC(=O)NC3CCCCC3)[C@H](OC(=O)NC3CCCCC3)[C@H]2OC(=O)NC2CCCCC2)[C@H](OC(=O)NC2CCCCC2)[C@H]1O[C@H]1O[C@H](COC(=O)NC2CCCCC2)[C@@H](OC(=O)NC2CCCCC2)[C@H](N)[C@H]1OC(=O)CC1CCCCC1 spark 5.0 [] [] [] gram-negative +DZRZBPUVBGZQQL-RIHDVPHVSA-N NC[C@H]1OC(O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](COCC4=CC=CC=C4)[C@@H](OCC4=CC=CC=C4)[C@H](N)[C@H]3OCC3=CC=CC=C3)[C@H]2OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CHZWYBNRYXDMAS-GWEFQEPQSA-N NC[C@H]1O[C@@H](CC[C@@H]1N)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +NZXKMGVFYGNTAG-FPLPWBNLSA-N CCOC(=O)\C=C/N1N=CC2=C1C=CC=C2 spark 4.0 [] [] ['Alkaloids'] gram-negative +TYUZBCARBIDCKH-ALCCZGGFSA-N CCOC(=O)\C=C/OC1=CC=CN=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +XOVYJPJSTWDEGL-HJWRWDBZSA-N CCOC(=O)\C=C/OC1=CC=CC=C1C(=O)OC spark 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +JLUXYMCRQPVTAR-FPLPWBNLSA-N CCOC(=O)\C=C/OC1=CC=C(F)C=C1 spark 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +PAPCOPVBSVLLCF-KTKRTIGZSA-N CCOC(=O)\C=C/SC1=CC=CC=C1C(C)C spark 4.0 [] [] [] gram-negative +HDHFCJHRFWKAFP-FPLPWBNLSA-N CCOC(=O)\C=C/N1N=NC2=C1C=CC=C2 spark 4.0 [] [] ['Alkaloids'] gram-negative +LOZUYUYRIQEQLM-FPLPWBNLSA-N CCOC(=O)\C=C/OC1=CC=C(C=C1)C(N)=O spark 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Alkaloids', 'Shikimates and Phenylpropanoids'] gram-negative +KMOUYSSNJVMOQT-SREVYHEPSA-N CCOC(=O)\C=C/OC1=CC=CC(F)=C1 spark 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +ILVSVODQKDROGX-HJWRWDBZSA-N CCOC(=O)\C=C/SC1CCCCC1 spark 4.0 [] [] [] gram-negative +PFBNSWWZXGYJSV-HYXAFXHYSA-N CCOC(=O)\C=C/N1C=CN=C1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WDQWKESLVIXPGA-DAXSKMNVSA-N CCOC(=O)\C=C/N1C=CC=N1 spark 4.0 [] [] [] gram-negative +YCQGMCNAIHRQGF-NTMALXAHSA-N CCOC(=O)\C=C/N1C=CC2=C1C=CC=C2 spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IZKWHOFAHHZIQP-XQRVVYSFSA-N CCOC(=O)\C=C/OC1=C(SC=C1)C(=O)OC spark 4.0 [] [] [] gram-negative +GTKCKVIWYAWMJH-KTKRTIGZSA-N CCOC(=O)\C=C/OC1=CC=CC=C1C(C)C spark 4.0 [] ['Monoterpenoids'] ['Terpenoids'] gram-negative +XIMJVWJHLRZDOI-HJWRWDBZSA-N CCOC(=O)\C=C/OC1=CC=CC=C1C spark 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-negative +BQFJLYPOUZVCLX-UHFFFAOYSA-N CC1=C(N2CCC3=C(C2)C(O)CCS3)C(N)=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +HDKOYWYEMWGKBR-VZLKJUJQSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)OC2=C(C=C1)C(O)=C(O)C=C2 spark 4.0 ['Merosesquiterpenoids'] ['Meroterpenoids'] ['Terpenoids'] gram-negative +DMRAJPJHMQJKKT-UHFFFAOYSA-N NCCC1=CC2=C(O)C(CC3=CC(CCN)=CC(CC4=C(O)C(CC5=C(OCCCO)C(C2)=CC(CCN)=C5)=CC(CCN)=C4)=C3O)=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +SORCYHQEEGNWSK-UHFFFAOYSA-N CCN1C=C(C(=O)OCCCOC2=C3CC4=CC(CCN)=CC(CC5=C(O)C(CC6=CC(CCN)=CC(CC2=CC(CCN)=C3)=C6O)=CC(CCN)=C5)=C4O)C(=O)C2=CC=C(C)N=C12 spark 5.0 [] [] ['Alkaloids'] gram-negative +UYENMYNBYCPCMM-UHFFFAOYSA-N O=C1SSN=C1C1=CC=CC=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PKYKYVUOJCITJQ-SFECMWDFSA-N CC(C)CCC\C=C/CC\C=C/CCCC(O)=O spark 4.0 ['Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-negative +XRVFNNUXNVWYTI-LLVKDONJSA-N COC1=CC=C([C@H]2COC3=CC(O)=CC=C3C2)C(O)=C1 spark 4.0 ['Isoflavanones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KDEGATLFGWVJLZ-UHFFFAOYSA-O COC1=CC=C(C=C1)[N+]1=NOC(O)=C1C(=O)CSC1=NN=C(CC2=CC=CC=C2)C(=O)N1N spark 7.0 gram-negative +FTXJJULFJREWIL-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1C(=O)CSC1=NN=C(CC2=CC=CC=C2)C(=O)N1N spark 7.0 gram-negative +DDTZEDYGZHZBAV-UHFFFAOYSA-O COC1=CC=C(C=C1)[N+]1=NOC(O)=C1C(=O)CSC1=NN=C(CC2=CC=C(Cl)C=C2)C(=O)N1N spark 7.0 gram-negative +QBVWWXTZEAUAGF-UHFFFAOYSA-O COC1=CC=C(C=C1)[N+]1=NOC(O)=C1C(=O)CSC1=NN=C(CC2=CC=C(Br)C=C2)C(=O)N1N spark 7.0 gram-negative +UAPQUWRXFOZJOM-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1C(=O)CSC1=NN=C(CC2=CC=C3OCOC3=C2)C(=O)N1N spark 7.0 gram-negative +NZJPPDUEAZIICP-UHFFFAOYSA-O NN1C(=O)C(CC2=CC=C(Br)C=C2)=NN=C1SCC(=O)C1=C(O)ON=[N+]1C1=CC=CC=C1 spark 7.0 gram-negative +RAQTXLRZWSFQHS-UHFFFAOYSA-O NN1C(SCC(=O)C2=C(O)ON=[N+]2C2=CC=CC=C2)=NN=C(CC2=CC=CC=C2)C1=O spark 7.0 gram-negative +LUPRNWGPPHQMGN-UHFFFAOYSA-O NN1C(=O)C(CC2=CC=C(C=C2)[N+]([O-])=O)=NN=C1SCC(=O)C1=C(O)ON=[N+]1C1=CC=CC=C1 spark 7.0 gram-negative +KLKFJSFHEUWDTR-UHFFFAOYSA-O NN1C(=O)C(CC2=CC=C3OCOC3=C2)=NN=C1SCC(=O)C1=C(O)ON=[N+]1C1=CC=CC=C1 spark 7.0 gram-negative +DBMJZYDYOKIVRC-UHFFFAOYSA-O NN1C(=O)C(CC2=CC=C(Cl)C=C2)=NN=C1SCC(=O)C1=C(O)ON=[N+]1C1=CC=CC=C1 spark 7.0 gram-negative +BQVFRYVDPQANRF-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1C(=O)CSC1=NN=C(CC2=CC=C(Cl)C=C2)C(=O)N1N spark 7.0 gram-negative +QHHSTUWORVNIKT-UHFFFAOYSA-O CC1=CC=C(C=C1)[N+]1=NOC(O)=C1C(=O)CSC1=NN=C(CC2=CC=C(Br)C=C2)C(=O)N1N spark 7.0 gram-negative +YAIOTDUADPTBEB-UHFFFAOYSA-N CC(C)NCCNC1=C2N=CN(C3CCCC3)C2=NC=N1 spark 4.0 [] ['Pseudoalkaloids'] ['Alkaloids'] gram-negative +CKRVBCPAWCEWOI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)NCC1OC(OC2C(O)C(N)CC(N)C2OC2OC(CN)C(O)C(O)C2N)C(O)C1OC1OC(CN)C(O)C(O)C1N spark 4.0 [] [] ['Carbohydrates'] gram-negative +ZUZXKHJHZLXDEN-XBJFMILWSA-O CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(C=C2)[N+](C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(C)C)C(C)C spark 4.0 gram-negative +ZJSYVODITCAOCC-QFIPXVFZSA-N NCC(CCC1CCCCC1)(CCC1CCCCC1)C(=O)N[C@@H](CCCCNC(N)=N)C(N)=O spark 4.0 [] [] [] gram-negative +AVHZCJBYZNMRSY-SANMLTNESA-N CC(C)(C)C1=CC=C(CC(CN)(CC2=CC=C(C=C2)C(C)(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(N)=O)C=C1 spark 5.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VFUMVVKLNKGPHU-SANMLTNESA-N CC(C)C1=CC=C(CC(CN)(CC2=CC=C(C=C2)C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(N)=O)C=C1 spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +OVIOVDDQTBKHAJ-FQEVSTJZSA-N NCC(CC1=CC=C(C=C1)C(F)(F)F)(CC1=CC=C(C=C1)C(F)(F)F)C(=O)N[C@@H](CCCCNC(N)=N)C(N)=O spark 4.0 [] [] ['Alkaloids'] gram-negative +BZQWBMFVTFKPEL-YTTGMZPUSA-N CC(C)(C)C1=CC(=CC(CC(CN)(CC2=CC(=CC(=C2)C(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(N)=O)=C1)C(C)(C)C spark 5.0 [] [] [] gram-negative +RYTBJPOQYRRKES-NDEPHWFRSA-N NCC(CC1=CC2=CC=CC=C2C=C1)(CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCCCNC(N)=N)C(N)=O spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +IEUWYWHDEYHTQL-FPAGUMMESA-N CC(C)C(CO)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN)OS(O)(=O)=O spark 5.0 ['Cholestane steroids', 'Polyamines', 'Steroidal alkaloids'] ['Steroids', 'Ornithine alkaloids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-negative +VYRBDLMQUYBCAA-AUWJEWJLSA-N [O-][N+](=O)C1=CC=C(C=C1)C(=C\C1=COC2=CC=C(Cl)C=C2C1=O)\C1=NN=NN1 spark 4.0 gram-negative +GBEXQHQSVOQFLV-AUWJEWJLSA-N [O-][N+](=O)C1=CC=C(C=C1)C(=C\C1=COC2=CC=C(Br)C=C2C1=O)\C1=NN=NN1 spark 4.0 gram-negative +KWWGOEQSGCWRKO-ROVWNBQSSA-N CO[C@]1(CO)C[C@@H]2[C@@H](CC[C@]3(C)C2=CC[C@@H]2[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]32C)[C@@H](OC(C)=O)[C@H]1O spark 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +OOFHJOXAWBEIEP-XSWDGSHTSA-N CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C[C@H](O)[C@@H]3CC[C@@]12C)C(O)=O spark 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +YXGXPJKLXCGTGN-FDOQKXFTSA-N CC1(C)[C@@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CC[C@@H]3CC[C@@]12C)C(O)=O)OC(=O)\C=C\C1=CC=C(O)C(O)=C1 spark 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +OWOGADCAJRSRCM-NNRMRRARSA-N CC1(C)[C@@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(CC[C@@H]3CC[C@@]12C)C(O)=O)OC(=O)\C=C\C1=CC=C(O)C=C1 spark 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +RRFGTFQWPKGMAG-WALMEVMFSA-N CC(=O)O[C@@H]1[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C[C@](O)(CO)[C@@H]1O spark 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +ZPIQMIXTIQYVQX-UWUFFKRHSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@]1(O)C[C@@H]2[C@@H](CC[C@]3(C)C2=CC[C@@H]2[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]32C)[C@@H](OC(C)=O)[C@H]1O spark 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +OFEMBEHRAJWDFA-UHFFFAOYSA-N BrC1=CC2=C(OCO2)C=C1CC1=C(Br)C=C2OCOC2=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +SZYFHJCTCHCAJY-JHLXXSCWSA-N C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CN1C=[N+](C)C2=C1\C(NC=N2)=N\OC(C)(C)C spark 4.0 gram-negative +KYYRJIBWNZAJDQ-SYKKHXDTSA-N C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CN1C=[N+](C)C2=C1C(N)=NC=N2 spark 5.0 gram-negative +YFDGRALOPVQFEO-MZBNONOLSA-N CO\N=C1/NC=NC2=C1N(C\C=C(/C)CC[C@H]1C(=C)CC[C@H]3C(C)(C)CCC[C@]13C)C=[N+]2C spark 5.0 gram-negative +SHWLJHMWQFNVAC-DETBAYCCSA-N COC1=C(O)C=CC(=C1)[C@@H]1CC(=O)C2=C(O)C(C\C=C(/C)C\C=C\C(C)(C)O)=C(O)C=C2O1 spark 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CHDLFAIVPUPGAT-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=CC(O)=C(OC)C(OC)=C2C1=O spark 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +QEKIVVXNXGCBKQ-BJZIEULXSA-N COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)=C(OC)C(OC)=C2C1=O spark 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +ACYJGXHSBCMABJ-RMRQORCVSA-N COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(OC)=C2C1=O spark 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +IIGCNRDWUBPISB-XTWJWPKCSA-N COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)=C(OC)C(OC)=C2C1=O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +PIYAXTGSPRHBFB-UHTZMRCNSA-N NC1=C2N=CN([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)C2=NC=N1 spark 4.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +HBUBKKRHXORPQB-FJFJXFQQSA-N NC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O spark 5.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +KFSWAYNHNSLGIO-UHFFFAOYSA-N NC1=C2C(=O)C(=CN(C3CC3)C2=C(F)C(N2CCC3=C(C2)C=C(Br)S3)=C1F)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +WXENQPLJVYIDOK-UHFFFAOYSA-N COC1=CC=C(CN2C(=O)NC3=C2N=CN=C3C2=CC=CO2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +GJADMFJZDYSIRX-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C2N=C(N=C3C2=CC=CO2)S(C)(=O)=O)C=C1 spark 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +DMJXNBBIUSYSEO-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C2N=C(N=C3C2=CC=CO2)C(F)(F)F)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +USYUPBJTAAYVGU-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C2N=C(SC(C)=O)N=C3C2=CC=CO2)C=C1 spark 5.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +ROQFPPHAEPHSLS-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C2N=C(N=C3C2=CC=CO2)N(S(C)(=O)=O)S(C)(=O)=O)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +ZUODHXUAARYOIF-UHFFFAOYSA-N COC1=CC=C(CN2C(Cl)=NC3=C2N=CN=C3C2=CC=CO2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LCUMBBXSKKIJQK-UHFFFAOYSA-N COC1=CC=C(CN2C=NC3=C(N=C(N)N=C23)C2=CC=CO2)C=C1 spark 4.0 ['Imidazole alkaloids'] ['Histidine alkaloids'] ['Alkaloids'] gram-negative +CHMBSIISJNKLKK-UGFFMAEHSA-N NC[C@@H]1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2OCCN(CCCC2=CC=CC=C2)CCC2=CC=CC=C2)C(N)C(O)C1O spark 5.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +LQCISLZGQIYBCV-CMTSQGEQSA-N NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2OCCNCC2=NC3=C(N2)C=CC=C3)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +QUZHZFAQJATMCA-SBCPAGBWSA-N CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\C\C=C\C\C=C\CC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +HRYMSKIIGYWEAN-NJQKNBRTSA-N CCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +BIOJTMVLNXQLNJ-BBEDEGKMSA-N CCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +DCLTVZLYPPIIID-BOFZLWKYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +FYKCSQSTKDUTFT-JPZAWVHSSA-N CCCCCCCC\C=C\CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +TVLYXWPWVPRRKQ-XBJFMILWSA-N CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(C)C)C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O spark 3.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QMGLXIAPZJWLPU-SDHOMARFSA-N CC(C)(C)C1=C(C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C2=C(N1)C(=CC(=C2)C(C)(C)C)C(C)(C)C spark 4.0 ['Tripeptides'] ['Small peptides'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +RBTZOIZRUGKWHJ-GSDHBNRESA-N CC(C)(C)C1=C(C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C2=C(N1)C(=CC(=C2)C(C)(C)C)C(C)(C)C spark 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YBVSCPJHKCDOLA-KKUQBAQOSA-N COC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC1=C(NC2=C1C=C(C=C2C(C)(C)C)C(C)(C)C)C(C)(C)C)NC(=O)[C@@H](N)CCCNC(N)=N spark 4.0 ['Tripeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +ICHHNWYBLKUNGP-UHFFFAOYSA-N OCC1=CC(O)=C(O)C=C1CC1=CC=C(O)C(O)=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RDBMXGBCWNDMST-UHFFFAOYSA-N OC1=C(Br)C(O)=C(CC2=CC(Br)=C(O)C(Br)=C2O)C=C1Br spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +WPZJSWWEEJJSIZ-UHFFFAOYSA-N OC1=C(Br)C=C(CC2=CC(Br)=C(O)C(Br)=C2)C=C1Br spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +GGOBECRWBXYXEY-UHFFFAOYSA-N OC1=CC=C(CC2=CC(O)=C(O)C=C2)C=C1O spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +RZYHPJKIICLGJZ-PBXDPIQXSA-N OC(=O)CC[C@H](NC(=O)C1=CC=C(CNC2=CC=C(\C=C3/SC(=S)NC3=O)C=C2)C=C1)C(O)=O spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +BMEZNDRMNNNTTN-FNWMBBJUSA-N COC(=O)CC[C@@H](NC(=O)C1=CC=C(\C=C2/SC(=S)NC2=O)C=C1)C(=O)OC spark 4.0 [] [] ['Alkaloids'] gram-negative +WTDHGQVHFUZGJX-PAKSIRSJSA-N OC(=O)CC[C@@H](NC(=O)C1=CC=C(\C=C2/SC(=S)NC2=O)C=C1)C(O)=O spark 4.0 [] [] ['Alkaloids'] gram-negative +FRMOUJBQIGQGBW-HNNXBMFYSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(OC2=C(NC(C)=O)C=CC=C2)C(F)=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +ANYCAHFSUURYRJ-KRWDZBQOSA-N CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(OC2=CC(NC(C)=O)=CC=C2)C(F)=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +FLQHYDCZALTDTC-UHFFFAOYSA-N FC(F)(F)C1=CC=C(NC(=O)NCCCNCC2=CC=C(OC3=CC=CC=C3)C=C2)C=C1 spark 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +YBGBYGVBLDIOEC-UHFFFAOYSA-N FC(F)(F)C1=CC=C(NC(=O)NCCCNCC2=CC=C(C=C2)C2=CC=CC=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +YQARBAZDGMJBCH-UHFFFAOYSA-N CC(C)(C)C1=CC=C(CNCCCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)C=C1 spark 5.0 [] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +QLKFBQLRRLSYJQ-UHFFFAOYSA-N FC(F)(F)C1=CC=C(NC(=O)NCCCNCC2=CC(Br)=CC(Br)=C2)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +SHVUWJZKWVQIAD-UHFFFAOYSA-N CCOC1=C(CNCCCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)C=C(Br)C=C1Br spark 5.0 [] [] ['Alkaloids'] gram-negative +YDUDLBFOGIOYQW-UHFFFAOYSA-N CN(CCCNC(=O)NC1=CC=C(C=C1)C(F)(F)F)CCCOC1=CC=C(Br)C=C1Br spark 5.0 [] [] ['Alkaloids'] gram-negative +ITVJGPQRNBWHLA-UHFFFAOYSA-N CCC1=C(C)N=C2C=CC(=CC2=C1Cl)C(=O)NC1=CC=CC(=C1)C1=CC=C(O1)C(=O)NC(C(=O)N1CCNCC1)C1=CC=C(OCCCN(C)C)C=C1 spark 5.0 [] [] ['Alkaloids'] gram-negative +LJVUBSZMDAZVBP-UKTHLTGXSA-N CN(C)CCNC1=CC=C(C=C1)C(=O)\C=C\C1=C(OCCN(C)C)C=CC(=C1)C1=CC(C)=CC(C)=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VHRWMGCFENRRFH-CCEZHUSRSA-N CN(C)CCNC1=CC=CC(=C1)C(=O)\C=C\C1=C(C=C(C=C1)C1=CC=CC=C1)N1CCN(C)CC1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HPYATVSQEZULEX-ZRDIBKRKSA-N CN(C)CCNC1=CC=CC(=C1)C(=O)\C=C\C1=C(OCCN(C)C)C=CC(=C1)C1=CC(C)=CC(C)=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HUSFTOFEGDSQBB-ACCUITESSA-N CN(C)CCOC1=C(\C=C\C(=O)C2=C(CN(C)C)C=CC=C2)C=C(C=C1)C1=CC(C)=CC(C)=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +OREDZRAWJQALIZ-PKNBQFBNSA-N CN(C)CCNC1=CC=CC(=C1)C(=O)\C=C\C1=C(C=CC(=C1)C1=CC(C)=CC(C)=C1)N1CCNCC1 spark 6.0 [] [] [] gram-negative +YSHKBONEMAVUJK-UKTHLTGXSA-N CN(C)CCOC1=CC=C(C=C1)C(=O)\C=C\C1=C(OCCN(C)C)C=CC(=C1)C1=CC(C)=CC(C)=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MRFPUYSUHJGCDH-ZRDIBKRKSA-N CN(C)CCOC1=CC=CC(=C1)C(=O)\C=C\C1=C(OCCN(C)C)C=CC(=C1)C1=CC(C)=CC(C)=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XWQVWVJLTQJJOI-ZRDIBKRKSA-N CN(C)CCOC1=C(\C=C\C(=O)C2=CC(CN(C)C)=CC=C2)C=C(C=C1)C1=CC(C)=CC(C)=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UJANORWICPKZMM-ACCUITESSA-N CN(C)CCOC1=C(\C=C\C(=O)C2=C(OCCN(C)C)C=CC=C2)C=C(C=C1)C1=CC(C)=CC(C)=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MQYLOFVRIAPQLT-FYWRMAATSA-N CN(C)CCNC1=CC=CC(=C1)C(=O)\C=C\C1=C(C=CC(=C1)C1=CC=CC=C1)N1CCN(C)CC1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +FSWJDOJTIGLWFF-DHZHZOJOSA-N COC1=C(CN(C)C)C=C(C=C1)C(=O)\C=C\C1=C(OCCN(C)C)C=CC(=C1)C1=CC(C)=CC(C)=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VJKVQZXEVCCJSZ-ACCUITESSA-N CN(C)CCOC1=C(\C=C\C(=O)C2=CC=C(CN(C)C)C=C2)C=C(C=C1)C1=CC(C)=CC(C)=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +AIKMJPHOCJCUMZ-XYOKQWHBSA-N COC1=CC(CN(C)C)=C(C=C1)C(=O)\C=C\C1=C(OCCN(C)C)C=CC(=C1)C1=CC(C)=CC(C)=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MRGWJPVHKSCROJ-OUKQBFOZSA-N CN(C)CCNC1=CC=CC(=C1)C(=O)\C=C\C1=CC(=CC(=C1)C1=CC=CC=C1)N1CCN(C)CC1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LBBMGNPSCPVNTC-WYMLVPIESA-N CN(C)CCNC1=CC=CC(=C1)C(=O)\C=C\C1=C(C=CC(=C1)C1=CC(C)=CC(C)=C1)N(C)CCN(C)C spark 5.0 [] [] [] gram-negative +DLMABFNBFNURQH-ZRDIBKRKSA-N CN(C)CCNC1=CC=CC(=C1)C(=O)\C=C\C1=C(C=CC(=C1)C1=CC(C)=CC(C)=C1)N1CCN(C)CC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +CXAVLBRMJLMSDA-ACCUITESSA-N CN(C)CCNC1=C(C=CC=C1)C(=O)\C=C\C1=C(OCCN(C)C)C=CC(=C1)C1=CC(C)=CC(C)=C1 spark 5.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +LONXVUQXVMSVCI-SYAKOJAWSA-N CN(CCOCCOCCN(C)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +WGFGMGHQPQLODI-ZWHIGZPUSA-N CCN(CCN(CC)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)C[C@@H](O)CO[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +VTIPANMXJDJLFA-ZBEKOZNMSA-N NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2OC[C@H](O)CNCCCNCCNC[C@@H](O)CO[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](N)[C@@H](O)[C@@H]1O spark 4.0 ['Amino cyclitols'] ['Polyols'] ['Carbohydrates'] gram-negative +FQWZRNPBLVNHLU-WJFJGEPMSA-N COC1=CC2=C(C=CN=C2C=C1)[C@@H](O)C1CC2CC[N+]1(CC(=O)C1=CC=CC3=CC=CC=C13)CC2C=C spark 4.0 gram-negative +QVGBTFSFWBDYCG-BERDBPSMSA-N COC1=CC2=C(C=CN=C2C=C1)[C@@H](O)C1CC2CC[N+]1(CC(=O)C1=CC=C(Br)C=C1)CC2C=C spark 4.0 gram-negative +ZBNJXSZNWZUYCI-UHFFFAOYSA-O CCCCCCCCCCCCCCCCCCOP(O)(=O)OCC[N+](C)(C)C spark 4.0 gram-negative +XKBJVQHMEXMFDZ-UHFFFAOYSA-O CCCCCCCCCCCCCCCCCCOCC(O)COP(O)(=O)OCC[N+](C)(C)C spark 4.0 gram-negative +KTJPWDKOKGANNX-UHFFFAOYSA-O CCCCCCCCCCCCCCCCCC(=O)NCC(COP(O)(=O)OCC[N+](C)(C)C)OC spark 4.0 gram-negative +SLVOKEOPLJCHCQ-OUKQBFOZSA-O CCCCCCCC\C=C\CCCCCCCCOP(O)(=O)OCC[N+](C)(C)C spark 4.0 gram-negative +KCRSJPCXPQESIU-SEYXRHQNSA-O CCCCCCCC\C=C/CCCCCCCCCCCCOP(O)(=O)OCC[N+](C)(C)C spark 4.0 gram-negative +OKEJQLGGVNVOIB-UHFFFAOYSA-O CCCCC(CC)CNC(=O)CCCCCOP(O)(=O)OCC[N+](C)(C)C spark 4.0 gram-negative +ZVUHIAWPPASGNQ-UHFFFAOYSA-O CCCCCCCCCNC(=O)CCCCCOP(O)(=O)OCC[N+](C)(C)C spark 4.0 gram-negative +VTOSMYHINPHMRW-QZEIJYBZSA-N CC(C)CN(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)C(=O)CCNC(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +QVBUNSWZOXLLSV-VWLOTQADSA-N CC(C)CN(CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)C(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YVIKEWGLIMERJK-QLKFWGTOSA-N CC(C)CN(CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)C(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +RWKRYNHWRUHMNE-WMNDHARXSA-N CC(C)CN(CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)C(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VSRFMZYWTRDEFH-GNFJTHHVSA-N CC(C)CN(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)C(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +JRNJIUKLKGDVQS-DHUJRADRSA-N CC(C)CN(CCC(=O)N(CCCCN)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)C(=O)CCNC(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +LOEJUXYHYKRMQI-LBJMDERPSA-N CC(C)CN(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)C(=O)CCNC(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +MOEBKYOGIBBBKH-DHUJRADRSA-N CC(C)CN(CCC(=O)N(CCN)CCC(=O)N(CCN)CCC(=O)N(CCC(=O)N(CCN)CCC(=O)N(CCN)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)C(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +NCOFTWJLDRXQMK-UWMUHIHNSA-N CC(C)CN(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)NCCC(=O)N(CCC(=O)N(CCCN(C)C)CCC(=O)N[C@@H](CCCCN)C(N)=O)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)C(=O)CCNC(C)=O spark 3.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +VJAWFIMGECOXKZ-RCCFBDPRSA-N CCCCCCCCCCCCCC[C@@H]1N[C@H](CO)[C@@H]1O spark 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-negative +MVJMJJCSUAJJBD-YDZRNGNQSA-N CC(C)CC[C@H](O)CCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O spark 5.0 ['Sphingoid bases'] ['Sphingolipids'] ['Fatty acids'] gram-negative +QZZRKRHYYIHMTE-FIPFOOKPSA-N CCN1C=C(C(=O)NC2=CC=C3OC[C@H](CC4=CC=C(O)C=C4)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=C1N=C(C)C=C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FBNQLZUCWMSTKD-CUBQBAPOSA-N CCN1C=C(C(=O)NC2=CC=C3OC[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=C1N=C(C)C=C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +SNZFNUGKRMPUBK-UHSQPCAPSA-N NCC[C@@H]1NC(=O)CCNC(=O)C2=CC(NC(=O)C3=CC4=CC=CC=C4C=C3)=CC=C2OC[C@@H](CC2=CC=C(O)C=C2)NC1=O spark 4.0 [] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QZZRKRHYYIHMTE-QDPGVEIFSA-N CCN1C=C(C(=O)NC2=CC=C3OC[C@@H](CC4=CC=C(O)C=C4)NC(=O)[C@@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=C1N=C(C)C=C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +DBDISNXMPZMUOI-IEERDDTRSA-N CC1COC2=C3N1CC(C(=O)NCCC(=O)NC1=CC=C4OC[C@@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C4=C1)C(=O)C3=CC(F)=C2N1CCN(C)CC1 spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FBNQLZUCWMSTKD-RBJSKKJNSA-N CCN1C=C(C(=O)NC2=CC=C3OC[C@H](CC4=CC=CC=C4)NC(=O)[C@@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=C1N=C(C)C=C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +IJLCZTUVYSZHIT-IYCRIUIKSA-N CC1COC2=C3N1CC(C(=O)NCC(=O)NC1=CC=C4OC[C@@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C4=C1)C(=O)C3=CC(F)=C2N1CCN(C)CC1 spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +VBPUGHWTMGPBSQ-VWXILZMOSA-N CC1COC2=C3N1CC(C(=O)NCCCC(=O)NC1=CC=C4OC[C@@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C4=C1)C(=O)C3=CC(F)=C2N1CCN(C)CC1 spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JVWRCSCYWJKNMR-CUWFNYONSA-N CCN1CC(C(=O)NC2=CC=C3OC[C@@H](CC4=CC=C(O)C=C4)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=C1N=C(C)C=C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +GEQWBXBDSOILOP-KNQAVFIVSA-N NCC[C@@H]1NC(=O)CCNC(=O)C2=CC(NC(=O)CN3C=NC4=C3N=CN=C4N)=CC=C2OC[C@@H](CC2=CC=C(O)C=C2)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +JRHIKOISTWWBGH-OCECDHMOSA-N CC1COC2=C3N1CC(C(=O)NCCCCC(=O)NC1=CC=C4OC[C@@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C4=C1)C(=O)C3=CC(F)=C2N1CCN(C)CC1 spark 6.0 [] [] ['Alkaloids'] gram-negative +KQJAHSRHHBVCLD-NQIIRXRSSA-N NCC[C@@H]1NC(=O)CCNC(=O)C2=CC(NC(=O)CN3C=NC4=C(O)N=C(N)N=C34)=CC=C2OC[C@@H](CC2=CC=C(O)C=C2)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FBNQLZUCWMSTKD-UFHPHHKVSA-N CCN1C=C(C(=O)NC2=CC=C3OC[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=C1N=C(C)C=C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +MKQKMMCXYGPQBQ-KCTBKPDZSA-N CC1COC2=C3N1CC(C(=O)NCCCCCC(=O)NC1=CC=C4OC[C@@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C4=C1)C(=O)C3=CC(F)=C2N1CCN(C)CC1 spark 6.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YMWOACNYSGWMHT-KNQAVFIVSA-N NCC[C@@H]1NC(=O)CCNC(=O)C2=CC(NC(=O)C3=CN=CC=N3)=CC=C2OC[C@@H](CC2=CC=C(O)C=C2)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QZZRKRHYYIHMTE-LXFBAYGMSA-N CCN1C=C(C(=O)NC2=CC=C3OC[C@@H](CC4=CC=C(O)C=C4)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=C1N=C(C)C=C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FBNQLZUCWMSTKD-YWEHKCAJSA-N CCN1C=C(C(=O)NC2=CC=C3OC[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=C1N=C(C)C=C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +LDGDSOBCLNPABA-IEERDDTRSA-N CC1COC2=C3N1CC(C(=O)N(C)CC(=O)NC1=CC=C4OC[C@@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C4=C1)C(=O)C3=CC(F)=C2N1CCN(C)CC1 spark 5.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +FOOROZILKZHUGN-JYHHRUKYSA-N CN1CCN(CC1)C1=C(F)C=C2C(=O)C(CN(C3CC3)C2=C1)C(=O)NC1=CC=C2OC[C@@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C2=C1 spark 7.0 [] [] ['Alkaloids'] gram-negative +QZZRKRHYYIHMTE-NEKDWFFYSA-N CCN1C=C(C(=O)NC2=CC=C3OC[C@H](CC4=CC=C(O)C=C4)NC(=O)[C@@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=C1N=C(C)C=C2 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +YKRNWEMYEHTWEP-PGZSXTLXSA-N CC1COC2=C3N1CC(C(=O)NC1=CC=C4OC[C@@H](CC5=CC=C(O)C=C5)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C4=C1)C(=O)C3=CC(F)=C2N1CCN(C)CC1 spark 6.0 [] [] ['Alkaloids'] gram-negative +NUNSPBDMVNESKJ-JLTLOGAASA-N CCN1CC(CNC2=CC=C3OC[C@@H](CC4=CC=C(O)C=C4)NC(=O)[C@H](CCN)NC(=O)CCNC(=O)C3=C2)C(=O)C2=CC=C(C)N=C12 spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +STCPJEHMBOEASM-YWEHKCAJSA-N NCC[C@@H]1NC(=O)CCNC(=O)C2=CC(NC(=O)C3=CC4=CC=CC=C4N=C3)=CC=C2OC[C@@H](CC2=CC=C(O)C=C2)NC1=O spark 4.0 ['Cyclic peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +QPKNTIROCGJMAI-PHDIDXHHSA-N NC[C@H](O)C[C@@H](N)CC(=O)NOCC(O)=O spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OCOOOFDNVYPOID-JXBXZBNISA-N CC(ONC(=O)C[C@H](N)C[C@@H](O)CN)C(O)=O spark 4.0 ['Aminoacids', 'Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +GFGIWBYIOHPHSM-NFJWQWPMSA-N CN(CC(O)=O)NC(=O)C[C@H](N)CC(O)CN1CCNCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +LHIHSPCUENPSLB-HTQZYQBOSA-N CN(CP(C)(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CN spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +XLXRGZZROCSAHG-RNFRBKRXSA-N CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CNC(N)=O spark 4.0 ['Dipeptides'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FNZKMVDAMNAKDV-NFJWQWPMSA-N CN(CC(O)=O)NC(=O)C[C@H](N)CC(O)CN1CCOCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +KKNAMZNJLUPXQA-HLTSFMKQSA-N NC[C@H](O)C[C@@H](N)CC(=O)NN1CCC[C@H]1C(O)=O spark 4.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +KKNAMZNJLUPXQA-IWSPIJDZSA-N NC[C@H](O)C[C@@H](N)CC(=O)NN1CCC[C@@H]1C(O)=O spark 4.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OMFBJKZBQNPEAO-SFYZADRCSA-N CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CCN spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +OKMUBDWAALFIGE-DIOIDXFWSA-N CN(CC(O)=O)NC(=O)C[C@H](N)CC(O)CN1CC[C@@H](N)C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +HCSSKTKEEGOGKT-RNFRBKRXSA-N CN(CC1=NNN=N1)NC(=O)C[C@H](N)C[C@@H](O)CN spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +OKMUBDWAALFIGE-MTULOOOASA-N CN(CC(O)=O)NC(=O)C[C@H](N)CC(O)CN1CC[C@H](N)C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FLADYIIAOAPLIJ-RNFRBKRXSA-N CN(CP(O)(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CN spark 4.0 [] [] ['Alkaloids'] gram-negative +HIPJSAVHSBFRFK-NXEZZACHSA-N CCCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(O)=O spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +OMFBJKZBQNPEAO-HTQZYQBOSA-N CN(CC(O)=O)NC(=O)C[C@H](N)C[C@H](O)CCN spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +AOUGPTOISGRJIL-CHWSQXEVSA-N CC(C)CCCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(O)=O spark 4.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +YNTFTTQGRLUAOE-VEGPFOSISA-N C[C@]1(COC(=O)CC2=CC(O)=C(O)C=C2)[C@@H](N2C(\C(=C/C3=NC=CC=C3)C2=O)S1(=O)=O)C(O)=O spark 4.0 [] [] ['Alkaloids'] gram-negative +OMBFZXBNRPXOMN-LCYFTJDESA-N CCCCN1\C(=C\C(=O)NO)S(=O)(=O)C2=CC=CC=C12 spark 4.0 [] [] ['Alkaloids'] gram-negative +XGDWJASSVARNLA-XFXZXTDPSA-N CCCCN1\C(SC2=CC=CC=C12)=C\C(O)=O spark 4.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +IQURZKTVOITUCP-XFFZJAGNSA-N CCN1\C(SC2=CC=CC=C12)=C\C(=O)NO spark 4.0 [] [] ['Alkaloids'] gram-negative +PYGURUCNDCCFGM-FFPCUQIISA-N CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(N2C([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +NDFBZHKKYBIJMM-UWHJBSCESA-N C[C@@H](O)[C@@H]1C2[C@@H](C)C(S[C@@H]3CCO[C@@H]3CNC(=O)OC(C)OC(C)=O)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VIPWFFIPTJVGGZ-KROUEZHQSA-N CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CN)[C@H](C)C2[C@@H]([C@@H](C)O)C(=O)N12 spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QKSBLZSHXONULL-SNOSIHCHSA-N CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC1=C(N2C([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZICFDNXTOYIPCU-HJQPHZMJSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3COC(CNC(C)=O)C3)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QAKCNPVJWPSYPA-ZBGYZUQOSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](C)NC(=O)[C@H](C)N)=C(N2C1=O)C(O)=O spark 7.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +DAUDNOHUBCAECI-GCTQDVNHSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3COC(CN)C3)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +QFNTZGGFKYDAMX-LKWZUQFMSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3COC(C\N=C\N(C)C)C3)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +NPOINZUONRYRCB-QRTGWHAESA-O C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3COC(C[N+](C)(C)C)C3)=C(N2C1=O)C(O)=O spark 7.0 gram-negative +JRNPLQZHZJQZGM-NLMMSSOISA-N CNCC(=O)NCC1CC(CO1)SC1=C(N2[C@@H]([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +WSVFZKMFONMQNW-WZWUNUFUSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3COC(C\N=C\N)C3)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +INDZQOVYHAIJNJ-PCEBWVJKSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CCO[C@@H]3CN(C)C)=C(N2C1=O)C(O)=O spark 8.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +MUNORZIPMOOWCG-IOJHDDLYSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CCO[C@@H]3CNC(C)=O)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HCQUCGFZKMGBSK-QVNCSFKMSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3COC(CNC(=O)[C@H](C)N)C3)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +YKRBWABUXCWIHH-BXLXJSPXSA-N CCN1CCN(C(=O)NC[C@H]2OCC[C@H]2SC2=C(N3[C@@H]([C@@H]([C@@H](C)O)C3=O)[C@H]2C)C(O)=O)C(=O)C1=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BZJJPIGJHVMLPD-PAUJSFGCSA-N CNC[C@H]1OCC[C@H]1SC1=C(N2[C@@H]([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SAESDGPERCNHBK-VALWXPLLSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](C)N)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SAESDGPERCNHBK-DHPCRHGVSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](C)N)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +ZBOOHILCBCLYDF-RSUORJDLSA-N CCN1CCN(C(=O)NCC2CC(CO2)SC2=C(N3[C@@H]([C@@H]([C@@H](C)O)C3=O)[C@H]2C)C(O)=O)C(=O)C1=O spark 6.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XBDCELWRRHJNOS-PAUJSFGCSA-N C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CCO[C@@H]3C\N=C/N)=C(N2C1=O)C(O)=O spark 7.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +LFYJSSARVMHQJB-WYMLVPIESA-N CC(C)=CCCC(C)(C=C)\C=C\C1=CC=C(O)C=C1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-negative +ZOXJKPVAJZIFCN-OJRHDWBOSA-N C[C@H](CC1=CC(=CO1)C(O)=O)[C@]1(C)CC=C2C3=CCC4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C spark 4.0 ['Lanostane, Tirucallane and Euphane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +RPKXFULSQNNJLD-FDLBOYPASA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N(C)C3=NC=CC=C3)=C(N2C1=O)C(O)=O spark 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +AEFXZTDVAIEAHR-VFWDIBGWSA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N3CCCC3)=C(N2C1=O)C(O)=O spark 5.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +KKNIEFQZXPKASM-OLUVUFQESA-O C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N3CC[N+](C)(C)CC3)=C(N2C1=O)C(O)=O spark 5.0 gram-negative +GYVKYUCDWHRWSD-VFWDIBGWSA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N3CCNCC3)=C(N2C1=O)C(O)=O spark 5.0 [] ['Lysine alkaloids', 'β-lactams'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +XFJAOMXNHAVQPI-AKWBHNSASA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N(C)OCC3=CC=CC=C3)=C(N2C1=O)C(O)=O spark 5.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +TZRCRGUIGYHARL-VFWDIBGWSA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N(CCO)CCO)=C(N2C1=O)C(O)=O spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +QYEGSOSUDYSWFD-AKWBHNSASA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N(C)CC3=CC=CC=C3)=C(N2C1=O)C(O)=O spark 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +BOXYILULAHZSKZ-SULUZNBOSA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N(CCOC(C)=O)CCOC(C)=O)=C(N2C1=O)C(O)=O spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +LGXMADJNFKTWTJ-DFAYQTQMSA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N3CCN(C)CC3)=C(N2C1=O)C(O)=O spark 5.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +GACONQISDRLMJT-RSXSOOJNSA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N3CCN(CC3)C(=O)C3=CC=C(O)C(O)=C3)=C(N2C1=O)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +DGWNFYDUCJHGKC-AKWBHNSASA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N(C)CCC3=NC=CC=C3)=C(N2C1=O)C(O)=O spark 5.0 [] ['Nicotinic acid alkaloids', 'β-lactams'] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +VHVHPAJVINBDPV-MURWCNHISA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N(C)C3=CC=CC=C3)=C(N2C1=O)C(O)=O spark 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +IAHJDPGIJBDNAL-NJUACVTBSA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N(C)C)=C(N2C1=O)C(O)=O spark 5.0 ['Carbapenems'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +VQONZAJKSKTZBV-FDLBOYPASA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N3CCN(CC3)C(C)=O)=C(N2C1=O)C(O)=O spark 5.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +NHGYDRYTVHQKBO-VFWDIBGWSA-N C[C@@H](O)[C@@H]1[C@H]2SC(CSC(=S)N3CCOCC3)=C(N2C1=O)C(O)=O spark 5.0 [] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +FGEUXICMHMKNOP-GHMZBOCLSA-N CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3C[C@@H](N)[C@H](N)C3)C(F)=C12 spark 6.0 [] [] ['Alkaloids'] gram-negative +XFTQOIOIWABPOB-GHMZBOCLSA-N CN[C@@H]1CN(C[C@H]1NC)C1=C(F)C(N)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O spark 7.0 [] [] ['Alkaloids'] gram-negative +CCHDKIKBSWAKLW-HUUCEWRRSA-N CN[C@@H]1CN(C[C@H]1NC)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O spark 7.0 [] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +WEOFSGMQVYUFLP-CHWSQXEVSA-N CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3C[C@@H](NC)[C@@H](C3)NC)C(F)=C12 spark 6.0 [] [] ['Alkaloids'] gram-negative +UEZZBELUIVFCLT-HZPDHXFCSA-N N[C@@H]1CN(C[C@H]1N)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1 spark 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +HAKVXRUFPYGPNV-CHWSQXEVSA-N N[C@@H]1CN(C[C@H]1N)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O spark 7.0 [] [] ['Alkaloids'] gram-negative +YWICFGCLWAVPQX-IAGOWNOFSA-N CN[C@@H]1CN(C[C@H]1NC)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=CC=C1)C(O)=O spark 6.0 [] [] ['Alkaloids'] gram-negative +YSDZYDURIUBPFA-QZTJIDSGSA-N CN[C@@H]1CN(C[C@H]1NC)C1=C(F)C=C2C(=O)C(=CN(C3=CC=C(F)C=C3)C2=C1)C(O)=O spark 6.0 ['Simple indole alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +GITNGDKINBTBQM-KRWDZBQOSA-N COC1=C(C)C2=C(CSC[C@H](\N=C(S)\CCCCCC2=O)C2=NC(CNC(C)C)=NO2)C(O)=C1 spark 7.0 4.0 [] [] [] gram-positive +SGKJMLWYPFLQJW-ZDUSSCGKSA-N COC1=C(C)C2=C(CSC[C@H](\N=C(S)\CCCCCC2=O)C2=NC(N)=NO2)C(O)=C1 spark 6.5 4.0 [] [] [] gram-positive +AHDOYIZMWZKDSJ-UHFFFAOYSA-N ClC1=CC2=C(C=C1Cl)N(CC1=CC=C(CN3C(=NC4=CC(Cl)=C(Cl)C=C34)C3CCNCC3)C=C1)C(=N2)C1CCNCC1 spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +YDPGBZHUGSLOIP-UHFFFAOYSA-N ClC1=C(Cl)C=C2N(CCCCCN3C(=O)C4=C(C=CC=C4)C3=O)C(=NC2=C1)C1CCNCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +ZRMYMQQTCXGNNU-UHFFFAOYSA-N COC1=CC(OC)=CC(NC(=O)NNC(=O)CN2C3=CC(Cl)=C(Cl)C=C3N=C2C2CCNCC2)=C1 spark 5.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +AMEQDTJQICBFAA-UHFFFAOYSA-N ClC1=CC2=C(C=C1Cl)N(CCCCCN1C(=NC3=CC(Cl)=C(Cl)C=C13)C1CCNCC1)C(=N2)C1CCNCC1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +HMPHQJXUZJHWJC-UHFFFAOYSA-N ClC1=CC2=C(C=C1Cl)N(CCCCCCN1C(=NC3=CC(Cl)=C(Cl)C=C13)C1CCNCC1)C(=N2)C1CCNCC1 spark 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-negative +IRNJJWXMUBYXAT-UHFFFAOYSA-N ClC1=C(Cl)C=C2N(CC(=O)NNC(=O)NC34CC5C[C@@H](CC(C5)C3)C4)C(=NC2=C1)C1CCNCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +BSHNZVOHAVKXQE-UHFFFAOYSA-N ClC1=C(Cl)C=C2N(CC(=O)NNC(=O)NC3=CC=C4C=CC=CC4=C3)C(=NC2=C1)C1CCNCC1 spark 5.0 [] [] ['Alkaloids'] gram-negative +VXUUSFWOIHPKEG-XKJRVUDJSA-N ClC1=C(\C=N\NC(=O)CN2C3=CC(Cl)=C(Cl)C=C3N=C2C2CCNCC2)C=NN1C1=CC=CC=C1 spark 4.0 ['Quinazoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +OVFLWCGHNJRFBZ-QNVXDBMFSA-N ClC1=C(Cl)C=C2N(CC(=O)N\N=C\C3=CNC4=C3C=C(OCC3=CC=CC=C3)C=C4)C(=NC2=C1)C1CCNCC1 spark 4.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +UTLXKNPZMDTLTL-UHFFFAOYSA-N ClC1=C(Cl)C=C2N(CCCCCN3C(=O)C=CC3=O)C(=NC2=C1)C1CCNCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +RQNNAYFGUHYVKD-LLVKDONJSA-N CC1=C2N(C=C(C(O)=O)C(=O)C2=CC=C1N1CC[C@@H](N)C1)C1CC1 spark 8.0 [] [] ['Alkaloids'] gram-negative +QAKQFQQOULWPDZ-UHFFFAOYSA-N CC1=C2N(C=C(C(O)=O)C(=O)C2=CC=C1N1CCNCC1)C1CC1 spark 8.0 [] [] ['Alkaloids'] gram-negative +OIBFPCCMZAPUMH-UHFFFAOYSA-N C(CC1=CC=CC=C1)C1CCCNC1 spark 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +ACPQXMUQDGRDJY-ZWNOBZJWSA-N F[C@@H]1CCNC[C@H]1CCC1=C(Cl)C=CC(Br)=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FTHCTBAPFHVKSZ-UHFFFAOYSA-N ClC1=CC=C(Br)C=C1CC1=CCCNC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +QACZEJCBASRNTH-UHFFFAOYSA-N FC1=C(CC2=CC(Br)=CC=C2Cl)CNCC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +AMPZDRPUJQCEPP-UHFFFAOYSA-N CC1=CC(CCC2CCCNC2)=C(C)C=C1 spark 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +DODOBJJBECRINB-UHFFFAOYSA-N ClC1=CC=C(Br)C=C1CCC1CCCNC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +KAPPBYZDLVBXCN-CABZTGNLSA-N F[C@H]1CCNC[C@@H]1CC1=CC(Br)=CC=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +IEICKCOJPJKAPF-UHFFFAOYSA-N N#CC1=CC=C(CCC2CCCNC2)C=C1 spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides', 'Shikimates and Phenylpropanoids'] gram-negative +KACDJGMDTUAUJR-UHFFFAOYSA-N ClC1=CC=CC(Cl)=C1CCC1CCCNC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +FKRDAAUVEXUFDC-CABZTGNLSA-N O[C@H]1CCNC[C@@H]1CC1=CC(Br)=CC=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +CDJQMNOYTRSCTC-UHFFFAOYSA-N CCOC1=CC=C(CCC2CCCNC2)C=C1 spark 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +FKRDAAUVEXUFDC-QHGLUPRGSA-N OC1CCNC[C@@H]1CC1=CC(Br)=CC=C1Cl spark 4.0 [] [] ['Alkaloids'] gram-negative +PNSCQHPUERUHCO-ONEGZZNKSA-N ClC1=CC=C(Br)C=C1\C=C\C1CCCNC1 spark 4.0 ['Piperidine alkaloids'] ['Lysine alkaloids'] ['Alkaloids'] gram-negative +XAURASVFBIFIDB-UHFFFAOYSA-N ClC1=CC=C(Br)C=C1CC1CNCCC1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +VGOYAISRUBTXME-NKUHCKNESA-N CCOC(N1OC[C@H](NC(=O)C2=CC=CC=C2)C1=O)C(O)=O spark 3.0 [] [] ['Amino acids and Peptides'] gram-negative +GZURGRMCNMEDQJ-VIFPVBQESA-N OS(=O)(=O)N1OC[C@H](NC(=O)COC2=CC=CC=C2)C1=O spark 3.0 [] [] ['Amino acids and Peptides'] gram-negative +QWCIAHPNEQFASN-DUXPYHPUSA-N C\C=C\C(=O)NC1=CC=CN=C1C(=O)NC1=NC=CS1 spark 4.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +OIMUDACTYFNWDH-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNC(CO)C1 spark 6.0 [] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +IEMRRSDAXQHTFD-YFKPBYRVSA-N CN(CC(O)=O)NC(=O)C[C@H](N)C1=CSC(N)=N1 spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +YQLIJJJDBSUYMC-UHFFFAOYSA-N CN(CC(O)=O)NC(=O)CC1(N)CCC(N)CC1 spark 4.0 [] [] [] gram-negative +BJCYIUFNJBZZJG-LLVKDONJSA-N CN(CC(O)=O)NC(=O)C[C@H](N)CC1=CSC(CCNC(=O)OC(C)(C)C)=N1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +FMZJZSPRGRLBEI-ZCFIWIBFSA-N CN(CC(O)=O)NC(=O)C[C@H](N)CC1=CSC(N)=N1 spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +PDPFHRLDPIYACL-SNVBAGLBSA-N CN(CC(O)=O)NC(=O)C[C@H](N)CC1=CSC(CNC(=O)OC(C)(C)C)=N1 spark 4.0 [] [] ['Alkaloids', 'Amino acids and Peptides'] gram-negative +YNFSQTXXPOJQOX-VIFPVBQESA-N CN(CC(O)=O)NC(=O)C[C@H](N)C1=CSC(CNC(=O)OC(C)(C)C)=N1 spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +FSCAILVCUKWCGZ-JTQLQIEISA-N CN(CC(O)=O)NC(=O)C[C@H](N)C1=CSC(CCNC(=O)OC(C)(C)C)=N1 spark 4.0 [] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +WRJXQDCOUZHSTB-GKAPJAKFSA-N CN(CC(O)=O)NC(=O)C[C@H](N)C1CCCNC1 spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +IAOBUDXBBONHOF-RRQHEKLDSA-N CN(CC(O)=O)NC(=O)C[C@H](N)C1CC1CN spark 4.0 ['Aminoacids'] ['Small peptides'] ['Amino acids and Peptides'] gram-negative +HATVRWPBRIORNV-UHFFFAOYSA-N COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCC(CC1)NC1=CC=C(C=C1)C(=O)OC(C)(C)C spark 4.0 [] [] ['Alkaloids'] gram-negative +GYDZOLJMHSNADG-UHFFFAOYSA-N COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCC(CC1)NC1=CC=C(C=C1)C(O)=O spark 5.0 [] [] ['Alkaloids'] gram-negative +XITSFOBGSUWOPD-UHFFFAOYSA-N COC(=O)C1=CC=C(NC2CCN(CC2)C2=NC3=CC(OC)=C(OC)C=C3C(N)=N2)C=C1 spark 4.0 [] [] ['Alkaloids'] gram-negative +YJAMVSHDLVUMBK-UHFFFAOYSA-N CCN1C=C(C(O)=O)C(=O)C2=C1C(F)=C(F)C(F)=C2N1CCN(C)CC1 spark 4.0 [] [] ['Alkaloids'] gram-negative +YYXBXYLZQBCNMD-UHFFFAOYSA-N OC(=O)C1=C(COC(=O)N2CCN(CC2)C2=CC3=C(C=C2F)C(=O)C(=CN3C2CC2)C(O)=O)SC2CC(=O)N12 spark 7.0 [] [] ['Alkaloids'] gram-negative +FKEBWKDHDUGZDQ-UPRAQXHNSA-N C[C@@H](O)[C@@H]1[C@H]2CC(COC(=O)C3=CN(CCF)C4=C(C=C(F)C(N5CCN(C)CC5)=C4F)C3=O)=C(N2C1=O)C(O)=O spark 7.0 [] [] ['Alkaloids'] gram-negative +SVLQYKAFWGRUHJ-UHFFFAOYSA-N CN1C=C(N2C=C(C(O)=O)C(=O)C3=CC(F)=C(C=C23)N2CCCC2)C(=C1)[N+]([O-])=O spark 4.0 gram-negative +ANGXAPSYNQSTTC-UHFFFAOYSA-N CC1CCCN(C1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(C=C1)[N+]([O-])=O spark 4.0 gram-negative +GXOBVGSCXNNAMW-UHFFFAOYSA-N OC(=O)C1=CN(C2=CC=C(C=C2)[N+]([O-])=O)C2=CC(N3CCCC3)=C(F)C=C2C1=O spark 4.0 gram-negative +GLDMLKMRCBRUQY-SARDKLJWSA-N CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(O)=O spark 4.0 [] [] ['Amino acids and Peptides'] gram-negative +WPHPQPUYROGDDP-XMMPIXPASA-N C[C@@](CCC1=CC=C(C=C1)C1=CC=C(SC2=CC=CC=C2)C=C1)(C(=O)NO)S(C)(=O)=O spark 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +BXPNUANXXWDSMJ-GOSISDBHSA-N C[C@@](CCC1=CC=C(OCC2=CC=NC=C2)C=C1)(C(=O)NO)S(C)(=O)=O spark 5.0 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-negative +WGMNEOKBHBLTGZ-QGZVFWFLSA-N C[C@@](CCC1=CC=C(OC2CCCC2)C=C1)(C(=O)NO)S(C)(=O)=O spark 4.0 5.0 [] [] [] gram-negative +YUOMDPRXYQIDCI-CYBMUJFWSA-N COC1=CC=C(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C=C1 spark 5.0 [] [] ['Amino acids and Peptides'] gram-negative +CSZBEOMPZMRAKF-LJQANCHMSA-N C[C@@](CCC1=CC=C(OCC2=CC=CC=C2)C=C1)(C(=O)NO)S(C)(=O)=O spark 6.0 [] [] ['Amino acids and Peptides'] gram-negative +XEZSZTBBVINQFH-HXUWFJFHSA-N CCOC1=CC=CC=C1C1=CC=C(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C=C1 spark 4.0 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +OOMYMJWEXAXADU-HSZRJFAPSA-N C[C@@](CCC1=CC=C(C=C1)C1=CC=CC=C1)(C(=O)NO)S(=O)(=O)C1=CC=CC=C1 spark 4.0 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CEAZRRDELHUEMR-UHFFFAOYSA-N CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1 spark 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-negative +OSDLLIBGSJNGJE-UHFFFAOYSA-N Cc1cc(O)cc(C)c1Cl spark 4.0 [] [] [] gram-negative +NVGNYGXBILPHOS-VXNAYKIUSA-N CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC=C(CN3CCOCC3)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 spark 5.0 ['Cyclic peptides', 'Depsipeptides', 'Streptogramins'] ['Oligopeptides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +PLHJDBGFXBMTGZ-WEVVVXLNSA-N [O-][N+](=O)c1ccc(\C=N\N2CCOC2=O)o1 spark 5.0 5.0 gram-positive +PWNMXPDKBYZCOO-UHFFFAOYSA-N CC1Sc2c(C(O)=O)c(=O)c3cc(F)c(cc3n12)N1CCN(Cc2oc(=O)oc2C)CC1 spark 6.0 [] [] ['Alkaloids'] gram-negative +UIOFUWFRIANQPC-JKIFEVAISA-N Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1c(F)cccc1Cl spark 5.0 ['Penicillins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +JWCSIUVGFCSJCK-LIUKBUMOSA-N [H][C@]12OCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)[C@H](C(O)=O)C1=CC=C(O)C=C1)OC)C(O)=O spark 5.5 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +SLAYUXIURFNXPG-CRAIPNDOSA-N NCc1ccccc1CC(=O)N[C@H]1[C@H]2SCC(CSc3nnnn3CC(O)=O)=C(N2C1=O)C(O)=O spark 4.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +XDZKBRJLTGRPSS-BGZQYGJUSA-N CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSc3nc(C)c(CC(O)=O)s3)=C(N2C1=O)C(O)=O)c1csc(N)n1 spark 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +HVFLCNVBZFFHBT-ZKDACBOMSA-O CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C(O)=O)c1csc(N)n1 spark 7.0 gram-negative +OTVAEFIXJLOWRX-NXEZZACHSA-N CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl spark 5.0 5.0 [] [] ['Alkaloids'] gram-positive +MQDGQSCLOYLSEK-SCFBDNQUSA-N OS(O)(=O)=O.CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 spark 7.0 6.0 ['Amino cyclitols', 'Aminoglycosides'] ['Aminosugars and aminoglycosides', 'Polyols'] ['Carbohydrates'] gram-positive +NAUHOJJLTGAVGC-UHFFFAOYSA-N CCC1=C2C=C(C=CN2C(=O)C(=C1)C(O)=O)N1CCC(N)C1 spark 5.0 6.0 [] [] ['Alkaloids'] gram-negative +CNKXFPHRGCBCDZ-YMJWNCHTSA-N CN1C(=O)C=CN([C@@H]2S[C@H](C(O)C(NC(=O)C(CO)NC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC(=O)C(N)CCCN(O)C(C)=O)C(O)=O)[C@@H](O)[C@H]2O)C1=O spark 8.0 ['Linear peptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-negative +WTIJXIZOODAMJT-QKXITESVSA-N CO[C@@H]1[C@@H](OC(=O)C2=CC=C(C)N2)[C@@H](O)[C@@H](OC2=CC=C3C(O)=C(NC(=O)C4=C(C)C(=CN4)C(=O)NC4=C(O)C5=CC=C(O[C@@H]6OC(C)(C)[C@@H](OC)[C@H](OC(=O)C7=CC=C(C)N7)[C@@H]6O)C(C)=C5OC4=O)C(=O)OC3=C2C)OC1(C)C spark 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +AKLMFDDQCHURPW-ISIOAQNYSA-N CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(F)C=C(NC(=O)CN5CCCC5)C(O)=C4C(O)=C3C(=O)[C@]2(O)C(O)=C(C(N)=O)C1=O spark 6.0 ['Tetracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-negative +HMSYAPGFKGSXAJ-DSMBXYKSSA-N CCC(C(=O)NC\C=C\C=C(/C)C(OC)C(C)C1OC(\C=C\C=C\C=C(/C)C(=O)C2=C(O)NC=CC2=O)C(O)C1O)C1(O)OC(\C=C\C=C\C)C(C)(C)C(O)C1O spark 4.0 ['Elfamycins'] ['Linear polyketides'] ['Amino acids and Peptides', 'Polyketides'] gram-negative +HGCGJTZCWZFGBT-XUIVZRPNSA-N C\C(C=C)=C/[C@@]1(C)SC(O)=C(C)C1=O spark 4.0 4.5 4.5 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +DKNWSYNQZKUICI-UHFFFAOYSA-N NC12CC3CC(CC(C3)C1)C2 spark 3.0 [] [] [] gram-negative +GAGWJHPBXLXJQN-UORFTKCHSA-N CCCCCO\C(O)=N\C1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O spark 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +MQLRYUCJDNBWMV-GHXIOONMSA-N CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1 spark 6.0 ['Cephalosporins'] ['β-lactams'] ['Amino acids and Peptides'] gram-negative +RLGQACBPNDBWTB-UHFFFAOYSA-N CCCCCCCCCCCCCCCC[N+](C)(C)C spark 5.0 gram-negative +OEYIOHPDSNJKLS-UHFFFAOYSA-N C[N+](C)(C)CCO spark 3.0 gram-negative +PTOAARAWEBMLNO-KVQBGUIXSA-N NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1 spark 5.5 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +UHDGCWIWMRVCDJ-CCXZUQQUSA-N OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1O spark 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +XAUDJQYHKZQPEU-KVQBGUIXSA-N NC1=NC(=O)N(C=N1)[C@H]1C[C@H](O)[C@@H](CO)O1 spark 7.0 ['Purine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +ZWAOHEXOSAUJHY-ZIYNGMLESA-N C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=O)NC1=O spark 5.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +MHFRGQHAERHWKZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC spark 4.0 gram-negative +XACKNLSZYYIACO-DJLDLDEBSA-N CCC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O spark 4.0 ['Pyrimidine nucleos(t)ides'] ['Nucleosides'] ['Carbohydrates'] gram-negative +AOJJSUZBOXZQNB-VTZDEGQISA-N COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]4C[C@H](N)[C@@H](O)[C@H](C)O4)C(=O)CO)C(O)=C3C(=O)C2=CC=C1 spark 5.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +XDXDZDZNSLXDNA-TZNDIEGXSA-N C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O spark 6.0 4.0 ['Anthracyclines'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +NQHNLNLJPDMBFN-UHFFFAOYSA-O CCCCCCCCOC1=CC=CC=C1C(=O)NC1=CC=C(C=C1)C(=O)OCC[N+](C)(CC)CC spark 4.0 gram-negative +WFWLQNSHRPWKFK-UHFFFAOYSA-N FC1=CN(C2CCCO2)C(=O)NC1=O spark 5.0 [] [] [] gram-negative +NOYPYLRCIDNJJB-UHFFFAOYSA-O COC1=CC(NCC2=CC=C3N=C(N)[NH+]=C(N)C3=C2C)=CC(OC)=C1OC spark 6.0 gram-negative +APYWPWWWWCNVOW-JRYKFWEUSA-N O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1.OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC(=CC=C1O)[C@H]1OC2=CC(=CC=C2O[C@@H]1CO)[C@H]1OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O.COC1=CC(=CC=C1O)[C@@H]1OC2=CC(=CC=C2O[C@H]1CO)[C@H]1OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O.COC1=CC(=CC=C1O)[C@@H]1[C@H]2CO[C@]3(O)[C@H]2C(=C[C@H]1C3=O)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)C1O.COC1=C(O)C=CC(=C1)[C@@H]1OC2=C(O)C=C(C=C2[C@H]1CO)[C@H]1OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O.COC1=C(O)C=CC(=C1)[C@H]1OC2=CC=C(C=C2O[C@@H]1CO)[C@H]1OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O.COC1=C(O)C=CC(=C1)[C@@H]1OC2=CC=C(C=C2O[C@H]1CO)[C@H]1OC2=C(C(O)=CC(O)=C2)C(=O)[C@@H]1O spark 4.0 ['Dihydroflavonols', 'Flavonolignans'] ['Lignans', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RGZSQWQPBWRIAQ-LSDHHAIUSA-N CC(C)=CCC[C@@](C)(O)[C@@H]1CCC(C)=CC1 spark 4.0 ['Bisabolane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +WUOACPNHFRMFPN-UHFFFAOYSA-N CC1=CCC(CC1)C(C)(C)O spark 6.0 6.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +GRWFGVWFFZKLTI-IUCAKERBSA-N CC1=CC[C@H]2C[C@@H]1C2(C)C spark 7.0 6.0 ['Pinane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +WCGUUGGRBIKTOS-POPPTPIPSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2[C@H]1C)C(O)=O spark 5.0 5.0 5.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KEQHJBNSCLWCAE-UHFFFAOYSA-N CC(C)C1=CC(=O)C(C)=CC1=O spark 5.0 5.0 [] [] ['Terpenoids'] gram-positive +TWEXJIOSYZXWGT-NTUHNPAUSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C=C2OC3=C(O)C=CC(O)=C3C(=O)C2=C1O spark 4.0 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +HFPZCAJZSCWRBC-UHFFFAOYSA-N CC(C)C1=CC=C(C)C=C1 spark 4.0 4.0 ['Menthane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +QUCQEUCGKKTEBI-UHFFFAOYSA-N COC1=CC2=C(C=C1OC)C1=CC3=C(C=[N+]1CC2)C(OC)=C(OC)C=C3 spark 5.0 gram-negative +MIJYXULNPSFWEK-FQRDBSNUSA-N CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C(O)=O spark 5.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +PDTJZCUQXSFLDW-UHFFFAOYSA-N CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C=C1 spark 5.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QKEJRKXVLGOJMB-YYBMGDPWSA-N [H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O spark 4.0 5.0 4.5 ['Cucurbitane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +QRYRORQUOLYVBU-YBMSBYLISA-N CC(C)C1=CC2=C(C(O)=C1O)[C@]1(CCCC(C)(C)C1CC2)C(O)=O spark 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +AUFJRSMWFPDMQD-PAHHKRALSA-N [H]C1([C@@H]2OC(COC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O spark 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +DGUWNYKZOJRCQQ-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1OC)C1=CC(OC)=C(O)C=C1 spark 4.0 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +YAUUWEFRASUVEE-NSCUHMNNSA-N C\C=C\C#CC1=CC=C(S1)C#CC(O)CCl spark 5.0 4.0 ['Fatty alcohols', 'Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +WHNBKYRXAOMPAE-VSMNQWMWSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C(C(O)=O)=C(\C=C\C2=CC=CC=C2)C=C1O spark 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HCXVJBMSMIARIN-MFWSXVRSSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\C(CC)C(C)C spark 5.0 ['Cholestane steroids', 'Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +USMNOWBWPHYOEA-MRTMQBJTSA-N CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 spark 4.0 4.0 ['Thujane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +FZXLNBSTYCEHDA-LBBQAWJBSA-N [H][C@]12C(C)(C)C(CO)C[C@]1(C)CC=CC2(C)C spark 4.0 ['Thapsane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +ZJSIKVDEOWWVEH-KBPBESRZSA-N [H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C spark 4.0 ['Himachalane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +YTRIGSXSIOSWHA-UHFFFAOYSA-N CC12C(CC34OC13C(=O)C1=C(O)C=CC=C1C4=O)C(=O)C1=C(O)C=CC=C1C2=O spark 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +MMMJOLFAYHLDBI-NSCUHMNNSA-N C\C=C\C#CC#CC1=CC=C(S1)C(O)CCl spark 5.0 4.0 ['Fatty alcohols', 'Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +SGEWCQFRYRRZDC-VPRICQMDSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 spark 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GZQIINDHMUJEAM-KSYVTUHKSA-N [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)OC[C@H](O)[C@H](O)[C@H]1O spark 6.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KMPQYAYAQWNLME-UHFFFAOYSA-N CCCCCCCCCCC=O spark 4.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] gram-negative +VASUFMUUCOIZSQ-BYXHTGRUSA-N [H][C@]12COC(=O)CCCCC(C)(CCC)C3=CC=C(O[C@@]1([H])[C@H](OC)[C@@H](O)CO2)C=C3 spark 5.0 [] [] [] acid-fast +JMSVCTWVEWCHDZ-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C(O)=O spark 4.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +KCDXJAYRVLXPFO-UHFFFAOYSA-N COC1=CC(C=O)=CC(OC)=C1O spark 4.0 ['Cinnamic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +RVUUQPKXGDTQPG-PINKXYAGSA-N CCCCCCCCCCCCCCCC(=O)OCC(CO[C@H]1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC spark 4.0 ['Glycosyldiacylglycerols'] ['Glycerolipids'] ['Fatty acids'] gram-negative +GPONKGGQPMFNDI-NAGLDDCDSA-N CCC(C(C)C)C(=O)CC(C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C spark 5.0 4.0 ['Cholestane steroids', 'Ergostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +FNGDHBDITJLZSE-RMHBMVQSSA-N [H][C@@]1(CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H]1CC[C@@](CC)(OC1=O)C(C)C spark 5.0 5.0 ['Cholestane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +PBWOIPCULUXTNY-LBKBYZTLSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)CC[C@@H](CC)C(C)C spark 5.0 ['Cholestane steroids', 'Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +FJQGCLCMDPGZHC-YREUODSCSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C spark 5.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +FRMCCTDTYSRUBE-BGPZULBFSA-N [H][C@@]12CC[C@](C)(O)[C@@]1([H])[C@H]1[C@@H](CCC2=C)C1(C)C spark 4.0 ['Aromadendrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +XRYVAQQLDYTHCL-UHFFFAOYSA-N CC(C)=CCC(CC1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C=C1O)C(C)=C spark 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZYTLIUMVEFHPSJ-ARDOKGTASA-N [H][C@](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(C)C)([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O spark 5.0 5.0 ['RiPPs-Lanthipeptides'] ['Oligopeptides'] ['Amino acids and Peptides'] gram-positive +WWNVEFPIJRJLFA-UHFFFAOYSA-N OC1=CC=C(CC2=C(CCC3=CC(O)=CC=C3)C=C(O)C=C2O)C=C1 spark 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZFZIVSBWQRRRPE-UHFFFAOYSA-N OC1=CC=C(CC2=C(CCC3=CC=CC=C3)C(CC3=CC=C(O)C=C3)=C(O)C=C2O)C=C1 spark 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WPTSLJNPLKWZDU-UHFFFAOYSA-N OC1=CC=C(CC2=C(CCC3=CC(O)=CC=C3)C(CC3=CC=C(O)C=C3)=C(O)C=C2O)C=C1 spark 4.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JVXZRQGOGOXCEC-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C=C2O1 spark 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VYCKCQBOVSSJSK-PYQWHEAPSA-N CC(C)=CCCC1=C[C@@H]([C@H]([C@@H](C1)C1=C(O)C=C(O)C=C1)C(=O)C1=C(O)C=C(O)C=C1)C1=C(O)C=C2O[C@@H](CC(=O)C2=C1O)C1=CC=C(O)C=C1O spark 5.0 ['Chalcones', 'Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +QTJLADRPIPVHJI-UHFFFAOYSA-N CC(COC(=O)CCC1C(CCC(C)C1(C)COC1=CC=C2C=CC(=O)OC2=C1)=C(C)C)C1CC=C(C)C2CCC(=C)CC12 spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +NDVASEGYNIMXJL-UHFFFAOYSA-N CC(C)C12CC1C(=C)CC2 spark 4.0 4.0 ['Thujane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +DEZFNHCVIZBHBI-ZHACJKMWSA-N CC(=O)C1=C(O)C(C)=C(O)C(CC2=C(O)C(C(=O)\C=C\C3=CC=CC=C3)=C3OC(C)(C)C=CC3=C2O)=C1O spark 5.5 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LCAZOMIGFDQMNC-SVMMFVHSSA-N CC(C)C1=CC2=C(C(O)=C1O)[C@]13CCCC(C)(C)C1[C@@H](OC3=O)[C@@H]2O spark 4.5 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SMWDFEZZVXVKRB-UHFFFAOYSA-N C1=CC=C2N=CC=CC2=C1 spark 4.0 ['Quinoline alkaloids'] ['Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +YCIMNLLNPGFGHC-UHFFFAOYSA-N OC1=C(O)C=CC=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +REQISTGTAMMJHO-UHFFFAOYSA-N OC1CC2=C(CO1)C(=O)C1=CC=CC=C1C2=O spark 4.0 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +PUFARVOBDDWNPL-RIPSCOMUSA-N [H][C@@]12C[C@@]3(C)[C@]4([H])CC[C@@]([H])(C(C)=C)[C@@]5(CCC(=O)O5)C[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)C[C@]1(CC(C)(C)C(=O)O1)O2 spark 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +KYSAZQMUXWZIQI-QYZIYYJYSA-N [H][C@]12[C@H](C[C@@]3(C)[C@]4([H])CC[C@]5([H])[C@@]6(C[C@@]4(CC[C@]13C)OO6)C=CC(=O)OC5(C)C)O[C@@]1(C[C@@H](C)C(=O)O1)C[C@H]2C spark 6.0 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +WWHDTNBUKVCZRA-SNNYAWMNSA-N [H][C@@]12C[C@@]3(C)[C@]4([H])CC[C@]5([H])[C@]6(O)C[C@@]4(CC[C@]3(C)[C@@]1([H])[C@H](C)C[C@]1(C[C@@H](C)C(=O)O1)O2)OO[C@]6([H])CC(=O)OC5(C)C spark 4.0 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KYSAZQMUXWZIQI-QDHGOWRDSA-N [H][C@@]12C[C@@]3(C)[C@]4([H])CC[C@]5([H])[C@]6(C[C@]4(CC[C@]3(C)[C@@]1([H])[C@H](C)C[C@]1(C[C@@H](C)C(=O)O1)O2)OO6)C=CC(=O)OC5(C)C spark 4.0 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CGCRMQVWDAOCHS-PACBDTOASA-N [H][C@]12C[C@@]3(C)CCC[C@]4([H])C5=C[C@](O)(CC[C@]3(C)[C@@]1([H])[C@H](C)C[C@]1(C[C@@H](C)C(=O)O1)O2)OC5=CC(=O)OC4(C)C spark 5.0 ['Bauerane triterpenoids', 'Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +CXOURXPOOHLOKR-UHFFFAOYSA-N CC1CC2(CC(C)C3C(CC4(C)C5CCC6C7(CC57CCC34C)CCC(=O)OC6(C)C)O2)OC1=O spark 4.0 4.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +ULWBDUNMGKITLY-WPCRUJFPSA-N [H][C@]12C[C@@]3(C)[C@]4([H])CCC5[C@]6(C[C@@]46CC[C@]3(C)[C@@]1([H])[C@H](C)C[C@]1(OC(=O)C(C)=C1)O2)CCC(=O)C5(C)C spark 5.0 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +FORKGDHQGWOTTB-QDHGOWRDSA-N [H][C@@]12C[C@@]3(C)[C@]4([H])CC[C@]5([H])[C@]6(C[C@@]46CC[C@]3(C)[C@@]1([H])[C@H](C)C[C@]1(C[C@@H](C)C(=O)O1)O2)CCC(=O)C5(C)C spark 5.0 ['Cycloartane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +VRLFDBYTNKPDBV-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C3OC(=O)C=CC3=C2O1 spark 4.5 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +MUKYVRVYBBYJSI-UHFFFAOYSA-N Oc1ccc-2c(OCC(=O)Cc3cc(O)c(O)cc-23)c1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +OUIASSQOLAEHIR-UHFFFAOYSA-N CCCSS(=O)(=O)CCC spark 5.0 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +DWHDSRHHYMSXSP-UHFFFAOYSA-N COC1=CC(=CC(CC=C(C)C)=C1O)C(O)=O spark 5.0 ['Shikimic acids and derivatives', 'Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +GJHYVTIBXQFLKG-XBNBSVIVSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O spark 4.5 4.0 ['Furostane steroids'] ['Steroids'] ['Terpenoids'] gram-positive +UFHKUQHXPJHSQN-UQUWMYRISA-N [H][C@@]12[C@H](O)[C@@H](OC)C3=C(C(=O)C(O)=C(CC(C)O)C3=O)[C@@]1(C)CC[C@H](OC(C)=O)[C@]2(C)CO spark 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +WRIGUJSPRGEYKJ-CBBWZIHRSA-N [H][C@@]12[C@H](O)[C@@H](OC)C3=C(C(=O)C(O)=C(CC(C)OC)C3=O)[C@@]1(C)CC[C@H](OC(C)=O)[C@]2(C)CO spark 4.0 ['Abeoabietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +HGSROJXWBJBYOV-BTWVBBOZSA-N [H][C@@]12C=CC3=C(C(=O)C(O)=C(CC(C)OC)C3=O)[C@@]1(C)C[C@H](O)CC2(C)C spark 4.0 [] ['Diterpenoids'] ['Terpenoids'] gram-positive +GZBPZNTZJDIEFK-WVTGURRWSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)NC2)[C@H](O)[C@@H](O)[C@@H]1O spark 6.0 [] [] [] gram-negative +FFWOKTFYGVYKIR-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1O)C2=O spark 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +QVMSQQHQMLDXOA-RQUSPXKASA-N [H][C@@]12N3CCC4=C1N(C1=CC=CC=C41)C(=O)C[C@@]2(C=CC3)[C@H](C)O spark 4.0 ['Iboga type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +XVFMGWDSJLBXDZ-UHFFFAOYSA-O OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O spark 4.0 gram-negative +NOZAJYKZMCFNFG-WULVTUHRSA-N [H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\C(C)=C\CC\C(CO)=C\2)OC(=O)C(=C)CO spark 4.0 6.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-negative +DAHSVKLBJOEDAN-MKMSAHDISA-N CCCCCCCCCCCC\C=C\C\C=C\CCCCCCCCCCC spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +OPGPFZQBCIAFLI-UHFFFAOYSA-N Oc1cc(CC=C)cc(Oc2ccc(CC=C)cc2)c1O spark 4.0 ['Cinnamic acids and derivatives', 'Neolignans'] ['Phenylpropanoids (C6-C3)', 'Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +FNMPODAQERUMDD-UHFFFAOYSA-N CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC spark 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +VXRFPDMWTMZEPM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)CCCCCCCC spark 4.0 4.0 ['Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +YACCKSNWKYYRID-LICLKQGHSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C(O)=CC2=C1C(=O)C1=C(O)C(CC=C(C)C)=C(O)C=C1O2 spark 5.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +GYHFUZHODSMOHU-UHFFFAOYSA-N CCCCCCCCC=O spark 4.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] gram-negative +XGFDHKJUZCCPKQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCO spark 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +ISZPDSXORYLDCH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC spark 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +JZIQWNPPBKFOPT-MRWIBHPCSA-N [H][C@]12OC3C[C@H](C(C)=C3[C@@]1(C)C(CC(=O)OC)[C@]1(C)C3[C@H]2OC(=O)[C@]3(C)C=CC1=O)C1=COC=C1 spark 5.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +BMWDKISZLSMFND-FLFQWRMESA-N CCC1CCCC\C(OCC2OCC(O)C(OC)C2OC2=CC=C(C=C2)C1C)=N\O spark 5.0 [] [] ['Polyketides'] acid-fast +YONRNEFNAZURPC-YEKZOVDLSA-N C[C@H](OC(C)=O)[C@H](OC(C)=O)\C=C\C=C/[C@H]1CC=CC(=O)O1 spark 4.0 [] ['Linear polyketides'] ['Polyketides'] gram-positive +QMIWFSHEADWSAP-OCOZRVBESA-N CCCCCCCCCCCCCCCCCC\C=C\CCCC(=O)CCCCCCCC spark 5.0 4.0 ['Oxygenated hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +RAPXDXJBAYUBHI-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCCCCCCCCCC spark 4.0 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +UAHWPYUMFXYFJY-UHFFFAOYSA-N CC(C)=CCCC(=C)C=C spark 4.0 ['Acyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +MDKAWXCQYALXRL-CMDGGOBGSA-N COC1=CC=C2C=CC(=O)OC2=C1\C=C\C(C)(C)O spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +IRBDNXPVYAEOSW-IKXMMLORSA-N CC(C)=CCCC1=C[C@H]([C@@H]([C@H](C1)C1=C(O)C=C(O)C=C1)C(=O)C1=C(O)C=C(O)C=C1)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=C(O)C=C(O)C=C1 spark 6.0 ['Chalcones', 'Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KHYADOQANYCBIQ-UHFFFAOYSA-N CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(O)C=CC(O)=C1C2=O spark 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +UMYJVVZWBKIXQQ-XXDGSCQQSA-N CC1(C)CC[C@@]2(CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]34C)C2=C1)C(O)=O spark 6.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +RGZSSKBTFGNUCG-VNTGHVHSSA-N [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O spark 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +IZSITCOQYPAKPE-UHFFFAOYSA-N OC1=C(CC2=C(O)C(=O)C3=C(C=CC=C3)C2=O)C(=O)C2=CC=CC=C2C1=O spark 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +LWKZASDDSMSRFV-ADSMNUKGSA-N COC(=O)CC[C@H]1C(CC[C@H](C)[C@]1(C)COC1=CC=C2C=CC(=O)OC2=C1)=C(C)C spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MZNIJRAPCCELQX-AWOKGZDASA-N COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@@H](C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1 spark 4.0 ['Cinnamic acids and derivatives'] ['Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +GXPDZHWFJLUFGY-RTAKVZRXSA-N COC(=O)\C=C/C#CC#C\C=C/C spark 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +NFLGAXVYCFJBMK-BDAKNGLRSA-N CC(C)[C@@H]1CC[C@@H](C)CC1=O spark 4.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +WLWAYPFRKDSFCL-CNMJWYMJSA-N [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](OCCC3=CC(O)=C(OC)C=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O spark 5.0 5.0 ['Cinnamic acids and derivatives', 'Phenylethanoids'] ['Phenylethanoids (C6-C2)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +XCRMWTKECYDCOD-UHFFFAOYSA-N CC1=CC(=O)C2=C(C1=O)C(=CC=C2O)C1=CC=C(O)C2=C1C(=O)C(C)=CC2=O spark 6.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +KZMACGJDUUWFCH-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1 spark 4.0 gram-negative +PLAPMLGJVGLZOV-VPRICQMDSA-N [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C(O)=C1 spark 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +GRBHNQFQFHLCHO-BHMAJAPKSA-N [H][C@]12[C@@H](CC[C@]1(C)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C spark 4.0 ['Lupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +FURUXTVZLHCCNA-AWEZNQCLSA-N OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2 spark 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +OBGBGHKYJAOXRR-UHFFFAOYSA-N COC1=CC(=O)C2=C(C=CC=C2)C1=O spark 4.5 4.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +DJQLJZNVICMJRV-OBOIGQONSA-N [H][C@@]12CC[C@@H]3[C@H](O)[C@]1(C(=O)C3=C)[C@]1(O)OCC22[C@H](CCC(C)(C)[C@@]2([H])[C@@H]1O)OC(C)=O spark 5.0 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VQUIPDOCLHRSHJ-QJIIHVGDSA-N [H][C@@]1(CC[C@@]2(C)C3CC=C4C(C)(C)[C@H](CC[C@]4(C)C3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC[C@H](OC1=O)C(C)C spark 5.0 5.0 ['Fernane and Arborinane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +XVULBTBTFGYVRC-SSLTWDDKSA-N C[C@](O)(CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)C=C spark 5.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +NNDLUXBYTPAACV-RYXZCRJZSA-N C[C@@H]1CCC2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(CO)=C\CO spark 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +GJFHZVPRFLHEBR-CHHVJCJISA-N CC(C)=CCC\C(C)=C/CC1=CC(C2CC(=O)C3=C(O2)C=C(O)C=C3O)=C(O)C=C1O spark 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PIAPWPAWQGDOMN-PKNBQFBNSA-N COC1=C(C(=O)\C=C\C2=C(O)C=C(O)C=C2)C(O)=C(CC(CC=C(C)C)C(C)=C)C(O)=C1 spark 6.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JBRXRVFXQIKPEA-UHFFFAOYSA-N COC1=CC2=C(C=C1OC)C(OC)=C1C=COC1=N2 spark 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-negative +NIKHGUQULKYIGE-SEVYPCERSA-N [H][C@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O spark 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +PIGAODQEDMJGTF-JKKHFKIPSA-N [H][C@]12CCC(=O)[C@@H](C)[C@]1(C)[C@H](C[C@H](C)[C@]2(C)COC1=CC=C2C=CC(=O)OC2=C1)OC(C)=O spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OHOBPOYHROOXEI-JWMUNMLDSA-N [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O spark 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +JPUKWEQWGBDDQB-QSOFNFLRSA-N OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O spark 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +KDADJLHRXRSXQU-UHFFFAOYSA-N CC(=O)C1=C(O)C(C)=CC2=C1C1=C(CC2)C(C)=C(O)C=C1 spark 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UJUWZMUCEGGBOH-YBJPMODXSA-N CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\C=C(C)\CC\1 spark 4.0 ['Cembrane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FSTNFJKGRSHPBO-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C2=C(O1)C(O)=C(O)C=C2 spark 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +KSBALECVCJXYHU-IBGZPJMESA-N [H][C@]1(CC(=O)C2=C(O1)C=C(O)C(CC1=CC=CC=C1O)=C2O)C1=CC=CC=C1 spark 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NEEOTTWPJHYJMS-RAUXBKROSA-N [H][C@@]12C[C@H](O)C3=C(CC[C@@](O)(C3)C(C)C)[C@@]1(C)CCCC2(C)C spark 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CCCULUWXVWYUFL-UHFFFAOYSA-N COC1=C(C(=O)C=C(O1)C1=CC=CC=C1)C(C)(C)C=C spark 4.5 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NTCBJJMOLYDOIE-OKQRBPQJSA-N [H][C@@]1(CC[C@](C)(O)[C@]1([H])CC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C2=CC=CC=C2)=C1O)C(C)=C spark 5.5 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +QIGBRXMKCJKVMJ-UHFFFAOYSA-N OC1=CC=C(O)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] acid-fast +DDWGQGZPYDSYEL-LSDHHAIUSA-N O=C1OC[C@H](CC2=CC3=C(OCO3)C=C2)[C@H]1CC1=CC=C2OCOC2=C1 spark 4.0 ['Dibenzylbutyrolactone lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +GYQICJPGOHABHH-SIKIZQCASA-N [H][C@]12CCC=C3C(=O)OC[C@@]13CC[C@@H](C)[C@]2(C)CCC1=COC=C1 spark 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HLOCLVMUASBDDP-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O spark 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +QDKLRKZQSOQWJQ-SMDXAGPFSA-N CC(C)=CC[C@@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)C3=CC(O)=C(O)C=C3)=C1O)C2=O)C(C)=C spark 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +PZEUWVRPGGVSMR-HXBTULIHSA-N CC(C)=CCC(C[C@]12C[C@@H]3[C@H](C=C(C)C)[C@](C(=O)C4=CC(O)=C(O)C=C4)(C1=O)C(=O)[C@](CC=C(C)C)(C2=O)C3(C)C)C(C)=C spark 4.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +PGIRGMVKDLNHIX-KWMCUTETSA-N CC(C)=CC[C@@H]1CC2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)[C@@](O)(CC=C(C)C)C1=O spark 6.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +KRAXVKNLVSFKDW-ISSPYMILSA-N C[C@H]1C(=O)CCC2[C@]1(C)CCC1[C@@]3(C)CC[C@@]4(C)CCC(C)(C)CC4[C@]3(C)CC(=O)[C@@]21C spark 5.0 ['Friedelane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] acid-fast +XCDQFROEGGNAER-PFOIMGGJSA-N [H][C@@]12CC[C@H](O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C spark 5.0 4.0 ['Friedelane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +JENQABKCNDIMLW-KFIZHRIMSA-N COC1=CC(=CC(OC)=C1OC)[C@@H]1[C@@H]([C@H]([C@@H](O)C2=CC(OC)=C(OC)C=C12)C(=O)NCCC1=CC=C(O)C=C1)C(=O)NCCC1=CC=C(O)C=C1 spark 4.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +HQJBADNCXULSND-VBJNEMIDSA-N CCCCCCCCCCCCCCCC(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCC\C=C/CCCCCC spark 5.0 5.0 ['Neutral glycosphingolipids'] ['Sphingolipids'] ['Fatty acids'] gram-positive +MONLTQLSGPIJEC-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(O)C3=C(C=C2C=C1C)C(CC=C(C)C)(CC=C(C)C)C(O)=CC3=O spark 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides'] gram-negative +RXZXZUBVBUVUGS-WMDMVVLCSA-N C[C@H]1CCC([C@H](CCCOC(C)=O)[C@@]1(C)COC1=CC=C2C=CC(=O)OC2=C1)=C(C)C spark 4.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +UWNADLMLMRTPFL-UHFFFAOYSA-N CC(=O)OC(CCCCC1=CC=C(O)C(O)=C1)CCC1=CC=C(O)C(O)=C1 spark 4.0 ['Linear diarylheptanoids'] ['Diarylheptanoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RWKFHYUFQGFKKA-DOPYIHRPSA-N CCOC(=O)CC[C@H]1C(CC[C@H](C)[C@]1(C)COC1=CC=C2C=CC(=O)OC2=C1)=C(C)C spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +MSPMPZYZAACVTB-UHFFFAOYSA-N COC1=CC(=O)C2=C(CCC3=C2C(O)=CC=C3)C1=O spark 6.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MDAXHYLZZKTDDL-FQJUNMKDSA-N [H][C@@]12C[C@@]34CC1(C)C2C[C@@]3([H])[C@]1(C)CCC[C@@](C)(CO)[C@@]1([H])CC4 spark 4.0 ['Trachylobane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FLGAFUAMEXILLB-QXENPCNLSA-N [H][C@@]12C[C@]3([H])[C@]4(C[C@H]1[C@]2(C)C4)CC[C@]1([H])[C@@](C)(CCC[C@@]31C)C(O)=O spark 5.0 4.0 ['Trachylobane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +NIKHGUQULKYIGE-OTCXFQBHSA-N [H][C@@]12C[C@]3(CC1=C)CC[C@]1([H])[C@@](C)(CCC[C@@]1(C)[C@]3([H])CC2)C(O)=O spark 5.0 5.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +YERULWJGOSUYJE-VHPHOLNESA-N [H][C@]12CC[C@H]3C[C@@]1(CC3=C)CC[C@@]1([H])C(CO)(CO)CCC[C@]21C spark 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +IPARZQIKERKIAO-UHFFFAOYSA-N COC1=CC=C2C(=O)C3=C(O)C4=C(OC(C)(C)C=C4)C=C3C(=O)C2=C1 spark 5.0 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +ZFUXWVVVWGWGPQ-QLLOZFISSA-N CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC spark 4.0 4.0 ['Ceramides'] ['Sphingolipids'] ['Fatty acids'] gram-positive +QAPXWASIQPCVJH-UHFFFAOYSA-N CC(C)=CCC1=C2C=C(O)C(=O)OC2=CC=C1O spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +IRKAASRZQZWTSD-PIMILLJQSA-N [H][C@@]12C[C@@]3(C(=O)C1=C)[C@@]([H])([C@H](O)C2)[C@@]12CO[C@@]3(OC(C)=O)[C@@H](O)[C@]1([H])C(C)(C)CC[C@@H]2OC(C)=O spark 4.5 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +HLVWYILWVYNUAJ-LBQBBFOZSA-N [H][C@@]12[C@H](O)C[C@@H]3C[C@]1(C(=O)C3=C)[C@]1(O)OC[C@]22[C@@H](O)CCC(C)(C)[C@@]2([H])[C@@H]1O spark 4.5 4.0 ['Kaurane and Phyllocladane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +KRAXVKNLVSFKDW-QMMSWEJTSA-N [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@]4(C)CCC(C)(C)C[C@@]4([H])[C@]3(C)CC(=O)[C@@]21C spark 4.0 ['Friedelane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +CQDXJBJBEQPBEM-UHFFFAOYSA-N CC1=C(O)C(=O)C2=C(C=CC=C2O)C1=O spark 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +HFJRKMMYBMWEAD-UHFFFAOYSA-N CCCCCCCCCCCC=O spark 4.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ABMXDAFQAMRLSV-UHFFFAOYSA-N OC(=O)CCCCCCCC#CC#C spark 5.5 ['Branched fatty acids', 'Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-negative +WCAMADNGWUBZMH-ZBVBGGFBSA-N [H][C@@]1(C2=CC=C(O)C=C2)C2=C(OC(=O)[C@]1([H])[C@@]1([H])C(=O)OC3=CC(O)=CC(O)=C3[C@@]1([H])C1=CC=C(O)C=C1)C=C(O)C=C2O spark 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +DVBSEMAAHOLPTA-UHFFFAOYSA-N COC(=O)C1=CC(O)=C(O)C(O)=C1C1=C(C=C(O)C(O)=C1O)C(=O)OC spark 4.0 [] [] ['Polyketides', 'Shikimates and Phenylpropanoids'] gram-positive +ADFOLUXMYYCTRR-KBPBESRZSA-N COC1=CC(C[C@H](C)[C@@H](C)CC2=CC(OC)=C(O)C=C2)=CC=C1O spark 4.0 4.5 ['Dibenzylbutane lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] acid-fast +JCZCSQSSSAHDCB-UHFFFAOYSA-N OCC1=C(O)C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O spark 6.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +KOIJKAWJZPBTDR-UHFFFAOYSA-N COC1=C(O)C=C2OC3=C(C2=C1)C(=O)C1=C(O3)C=C(O)C=C1O spark 4.0 4.0 ['Coumaronochromones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +XASRCIGCTSZFAS-SQRMYFJTSA-N [H][C@]12CCC3=C[C@@]([H])(OC3=O)[C@]3([H])C(=C)C(=O)O[C@@]3([H])C[C@]1(C)O2 spark 4.0 ['Germacrane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +GYLUFQJZYAJQDI-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=CC(O)=C(O)C=C2C1=O spark 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +NFWKVWVWBFBAOV-IHPCNDPISA-N [H][C@]12CCC3=C(C=CC(=C3)C(C)C)[C@]1(C)CCC[C@]2(C)C(O)=O spark 4.0 5.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +KSMVZQYAVGTKIV-UHFFFAOYSA-N CCCCCCCCCC=O spark 4.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] gram-negative +ZQSIJRDFPHDXIC-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O spark 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +VHNPAPHWKVLGHG-UHFFFAOYSA-N CC(C)=CC1OC2=CC(O)=CC=C2C2=C1C(=O)C1=C(O)C=C(O)C=C1O2 spark 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +COGPRPSWSKLKTF-CBBWQLFWSA-N CC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CCC(C)=C[C@@H]12 spark 4.5 ['Cadinane sesquiterpenoids', 'Zizaane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BXFCPUCGPCDZKT-XXGRXQMWSA-N COC1=C(O)C=C2OC3=CC(O)=C(C\C=C(\C)CO)C(O)=C3C(=O)C2=C1C\C=C(/C)CCC=C(C)C spark 5.5 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +UOQPQEKMOLGUPY-PAUOAVIZSA-N COC1=C(O)C=C2OC3=CC(O)=C(C\C=C(\C)COC(C)=O)C(O)=C3C(=O)C2=C1C\C=C(/C)CCC=C(C)C spark 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +YYFOFDHQVIODOQ-UHFFFAOYSA-O COC1=CC2=C(C=C1O)C1=CC3=C(C=[N+]1CC2)C(OC)=C(OC)C=C3 spark 6.0 gram-negative +HDDLVZWGOPWKFW-UHFFFAOYSA-N COC(=O)CC(O)(CC(=O)OC)C(=O)OC spark 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-negative +LKCOZWLUAKSRQM-UMAWSMADSA-N O[C@@H]1CC2=C(O)C=C3OC(=O)C[C@H](C4=CC(O)=C(O)C=C4)C3=C2O[C@@H]1C1=CC(O)=C(O)C=C1 spark 4.0 ['Flavan-3-ols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ITGPISXKMZIRAV-UHFFFAOYSA-N CC1=CC(=O)C2=C(O)C(=CC=C2C1=O)C1=C(C)C(=O)C2=C(C(O)=CC=C2)C1=O spark 4.0 ['Bisnaphthalenes', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +YCXJJRFCZHLOET-NTUHNPAUSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C=C(O)C2=C1OC1=C(O)C=CC(O)=C1C2=O spark 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +OMNGHVTVJXZTOE-NJIASHFDSA-N CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@H]1C(=O)C(C(=O)C1=CC=CC=C1)=C2O spark 5.0 5.0 ['Polyprenylated cyclic polyketides (Hop meroterpenoids)'] ['Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +SDGMASFMCKFHSI-FQEVSTJZSA-N OC1=CC=CC=C1CC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1 spark 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +RNQBLQALVMHBKH-SRPPIYJJSA-N [H][C@@]1(OC2=CC(O)=CC(O)=C2C(=O)[C@]1([H])[C@@]1([H])C(=O)C2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 spark 4.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +CMDOQXSBVNWCEM-PZNHHNOZSA-N [H][C@@]12CC[C@]3(C)C(CC[C@]4([H])[C@@]5([H])[C@@H](CC[C@@]5(CC[C@@]34C(O)=O)C(O)=O)C(C)=C)[C@@]1(C)C=CC2(C)C spark 5.0 ['Abeolupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +XUSYGBPHQBWGAD-ADKFOTCNSA-N CC(C)C1=CC2=C(C(O)=C1O)[C@]13CCCC(C)(C)C1C[C@H]2OC3=O spark 4.5 ['Abietane diterpenoids', 'Tetracyclic diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +SDGZOKQVOOQMIA-GCJZZXJQSA-N [H][C@]12C3N(C)[C@@H]4C5[C@@]3(C[C@H](C[C@@]5(C)C=O)OC(=O)C(C)C)C3[C@H](O)[C@]([H])([C@H]1OC(=O)C(C)CC)C(=C)CC23[C@H]4OC(C)=O spark 5.0 ['Terpenoid alkaloids'] ['Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +JYESOAFLKFHYHP-UHFFFAOYSA-N COC1=CC(OC)=C2C(=O)CC(OC2=C1CC=C(C)C)C1=CC=CC=C1 spark 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +CRPUJAZIXJMDBK-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1=C spark 4.0 4.0 ['Camphane monoterpenoids', 'Fenchane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +LFKQVVDFNHDYNK-FOXCETOMSA-N O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OCCC2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O spark 4.0 ['Cinnamic acids and derivatives', 'Phenylethanoids'] ['Phenylethanoids (C6-C2)', 'Phenylpropanoids (C6-C3)'] ['Shikimates and Phenylpropanoids'] gram-positive +LNSWJKFQNMFNFL-UHFFFAOYSA-N COC1=CC=CC(CCC2=C(CC3=CC=C(O)C=C3)C(OC)=CC(O)=C2)=C1 spark 4.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PMEQPMCOYLQUEW-UHFFFAOYSA-N COC1=C2C(O)N(C)C3=C(C=CC4=C3C=C3OCOC3=C4)C2=CC=C1O spark 5.0 ['Isoquinoline alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-negative +UWHUTZOCTZJUKC-JKSUJKDBSA-N [H][C@]12C3=CC(O)=C(O)C=C3C[C@@]1(O)COC1=CC(O)=CC=C21 spark 5.0 [] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DTGKSKDOIYIVQL-WEDXCCLWSA-N CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2 spark 4.0 4.0 ['Camphane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +JWYNDRGBQXDNPV-UHFFFAOYSA-N COC1OC2=CC=CC=C2C2=C1OC1=C(C(O)=C(C)C(O)=C1OC)C2=O spark 4.0 4.0 ['Coumaronochromones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YHISCKZVEMQXOV-UHFFFAOYSA-N OC1=CC=C(CC2=C(O)C(CC3=CC=C(O)C=C3)=C(CCC3=CC=CC(O)=C3)C(CC3=CC=C(O)C=C3)=C2O)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +CVOAAEHLLXCUDY-UHFFFAOYSA-N OC1=CC=C(CC2=C(O)C=C(CCC3=CC=CC(O)=C3)C(CC3=CC=C(O)C=C3)=C2O)C=C1 spark 4.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WGZORBYGYOXWSJ-SANMLTNESA-N O[C@@H](CC1=CC=CC=C1)C1=CC(O)=C(CC2=CC=C(O)C=C2)C(O)=C1CC1=CC=C(O)C=C1 spark 5.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +WUADCCWRTIWANL-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O spark 4.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +MDKCFLQDBWCQCV-UHFFFAOYSA-N S=C=NCC1=CC=CC=C1 spark 4.0 4.5 [] [] ['Shikimates and Phenylpropanoids'] gram-negative +ZCLDOCOCRYIXPM-HNEOZEHISA-N [H][C@@]12C[C@@H]3C[C@@H](C(=O)OC)[C@@]1([C@H](C[C@@]1(O)C(=O)O[C@@H](C[C@@]21C)C1=COC=C1)OC(C)=O)C(=O)O3 spark 4.0 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +YPRSTWCOPJVVJE-UHFFFAOYSA-N COC(=O)C1CC2CC3C4(C)CC(OC(=O)C4(O)CCC13C(=O)O2)C1=COC=C1 spark 4.0 4.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +RGDBZDOPISKAIW-JUYWYBSOSA-N [H][C@@]12C[C@@H]3O[C@H]4O[C@]5(CC[C@]14C(=C3)C(=O)OC)C(=O)O[C@@H](C[C@@]25C)C1=COC=C1 spark 4.0 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +YBOKWWYNFCUGGA-UHFFFAOYSA-N OC12CCC34C5CC(CC3C1(COC4=O)CC(OC2=O)C1=COC=C1)OC5=O spark 4.0 4.5 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +USRBWQQLHKQWAV-ZGKQVQOISA-N [H][C@]12C[C@]([H])([C@]3(C)O[C@]13[C@]1(C)[C@H](O)[C@]3([H])OC[C@@]4([C@@H](C[C@H](O)[C@@]5(CO[C@H](C(=O)OC)[C@@]15[H])[C@@]34[H])OC(=O)C(\C)=C\C)C(=O)OC)[C@@]1(O)C=CO[C@@]1([H])O2 spark 4.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +FTNJWQUOZFUQQJ-NDAWSKJSSA-N [H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@]2([H])OC[C@@]3([C@@H](C[C@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC spark 4.0 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +BSFRPOCJGSXYGM-ORJOJELBSA-N C\C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)C2[C@](C)([C@H](C[C@H]3OC(C)=O)OC(C)=O)C2CC(=O)O[C@H]3[C@H](CC(C)=C3[C@]12C)C1=COC=C1 spark 4.5 ['Limonoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +SQSRYWNOKPJENY-UHFFFAOYSA-N COC1=C(CC(O)C(C)=C)C2=C(C=CC(=O)O2)C=C1 spark 4.0 4.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +OTYVBQZXUNBRTK-UHFFFAOYSA-N CC(C)=CC(=O)C(C)(C)C=C spark 4.0 4.0 ['Irregular monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +BSOMOYSKROCRIG-UHFFFAOYSA-N COC1=CC(OC)=C(OCC=C(C)C)C2=C1C=CC(=O)O2 spark 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XUJFJXWSVDREJO-UHFFFAOYSA-N CON1C(=O)C(=O)C2=CC3=C(OCO3)C3=C2C1=CC1=CC=CC=C31 spark 6.0 6.0 ['Aporphine alkaloids'] ['Tyrosine alkaloids'] ['Alkaloids'] gram-positive +IFIQVSCCFRXSJV-NWCCWSSZSA-N [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@H](O)C(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO spark 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KRSLVFPYJNSDEQ-ARJAWSKDSA-N COC1=CC(=O)C(O)=C(CCCCCCC\C=C/CCCCCCCC2=C(O)C(=O)C(C)=C(O)C2=O)C1=O spark 5.0 5.0 ['Aromatic polyketides with side chains', 'Benzoquinones'] ['Aromatic polyketides'] ['Polyketides'] gram-positive +WPZXDFBXPYQMFK-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(C=CC=C3O)C2=O)C2=C1OC(C)(C)C=C2 spark 4.0 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +YPGQBVBJFQCVKA-ORSZPIRQSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C=C(\C=C\C2=CC=CC=C2)C=C1O spark 6.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +DKNIJLWIVUCTHW-CPNJWEJPSA-N COC1=CC(CCC2=CC=CC=C2)=C(C(O)=O)C(O)=C1C\C=C(/C)CCC=C(C)C spark 6.0 [] ['Meroterpenoids'] ['Terpenoids'] gram-positive +CTNFTPUIYFUXBE-UHFFFAOYSA-N COC1=CC(CCC2=CC=CC=C2)=C(C(O)=O)C(O)=C1CC=C(C)C spark 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YUSWMAULDXZHPY-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 spark 5.0 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HKIKAXXIWJHWLY-ZIIYPAMZSA-N CC(=O)CC1=CC(=O)C2=C(O1)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(O)C=C2C spark 4.0 4.5 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-negative +DKBPTKFKCCNXNH-QXGWMLRCSA-N [H][C@]1(CC(C)=C[C@]([H])(C2=C(O)C=C(O)C3=C2OC(=C(CC=C(C)C)C3=O)C2=C(O)C=C(O)C=C2)[C@@]1([H])C(=O)C1=CC=C(O)C(CC=C(C)C)=C1O)C1=C(O)C=C(O)C=C1 spark 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SOSLMHZOJATCCP-AEIZVZFYSA-N C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O spark 5.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +XNAWIROIUUOCKL-XLWVUERYSA-N [H][C@]1(CO)O[C@@]([H])(OC(C)CC2=C3C(=O)C=C(C)OC3=CC(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O spark 4.0 ['Chromones'] ['Chromanes'] ['Polyketides'] gram-positive +RGZSSKBTFGNUCG-ZGXCSZCUSA-N [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O spark 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +PDYKDPVWKSPESQ-LYBXBRPPSA-N CC(C)[C@@]1(O)CC=C2C(C1)=CCC1C(C)(C)CCCC21C spark 5.0 4.0 ['Abietane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CBDXCUYKDIXPFD-MWHZBGGUSA-N [H][C@@]12CC[C@@H](C)[C@](O)(CCC3=CCOC3=O)[C@@]1(C)CCCC2(C)C spark 5.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] acid-fast +VOHURPICLQUNQE-KMABALFRSA-N C[C@@H]1CCC2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@@]2(CO[C@@H](O)C2)O1 spark 5.0 [] ['Diterpenoids'] ['Terpenoids'] acid-fast +HDIOAZQFHQKMAI-UHFFFAOYSA-N [H]C1(C2OC(CO)C(O)C(O)C2O)C2=C(C(=O)C3=C1C=C(CO)C=C3O)C(OC)=C(O)C=C2 spark 4.0 4.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +CKNOKJMGWBUQGL-FMKPAKJESA-N [H][C@@](C)(CCC=C(C)C)[C@]1([H])CC[C@@H](C)C2=C1C=C(C=C2O)C(O)=O spark 5.0 5.0 4.0 4.0 ['Serrulatane and Biflorane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +GQJMECUTIMYMNR-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1CC=C(C)C)C(O)=CC=C3O spark 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-negative +CZINTWMRJWMUNW-LZYBPNLTSA-N COC1=CC=C(C=C1O)C1=COC2=C(C(O)=CC(O)=C2C\C=C(/C)CCC=C(C)C)C1=O spark 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WUWNEEGAGYFEHY-VDFKVXEMSA-N CC(C)=CCC\C(C)=C\CC1=C2O[C@@H]([C@H](O)C(=O)C2=C(O)C=C1O)C1=CC=CC=C1 spark 4.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ADEFODYSLAAMOM-UHFFFAOYSA-N CC1=C(O)C2=C(OC(C)(C)C=C2)C(C(=O)C=CC2=CC=CC=C2)=C1O spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KTSZKHPSZAKGTD-HMHOLWPBSA-N CC(C)=CCC[C@@]1(C)OC(C)(C)O[C@H]1CC\C(C)=C\CCC(=O)C1=C(O)C=C(O)C=C1 spark 6.0 [] [] ['Polyketides', 'Terpenoids'] gram-positive +IYEASKNQCFYZNW-YQQAZPJKSA-N [H][C@](C)(CCC=C(C)C)[C@@]1([H])CC[C@H](C)C2=C1C=C(CO)C=C2O spark 5.0 6.0 4.0 5.0 ['Serrulatane and Biflorane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-negative +VZSCACUYFDACRC-UHFFFAOYSA-N COC(C)(COC(=O)C(C)C)C1=C(O)C=C(COC(C)=O)C=C1 spark 4.0 [] [] [] gram-positive +ARYCMKPCDNHQCL-UHFFFAOYSA-N OC1=CC=C2C(=O)C=C(OC2=C1O)C1=CC(O)=C(O)C=C1 spark 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +UOWOIGNEFLTNAW-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=CC=C1 spark 5.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VJDRSTHNWHVTNQ-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O spark 5.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +YDZOSGAATAELOA-LZYBPNLTSA-N COC1=CC=C(C=C1O)C1=COC2=CC(O)=C(C\C=C(/C)CCC=C(C)C)C(O)=C2C1=O spark 5.0 ['Isoflavones'] ['Isoflavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WWFVAIXZPACOBJ-UHFFFAOYSA-N CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1 spark 6.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +JGLUIGAECQMFEP-UHFFFAOYSA-N CC1=C(O)C(=O)C2OC3=C(C12)C1=C(C(O)=C3)C(=O)C=C(O1)C1=CC=C(O)C=C1 spark 4.0 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +LHKZIVMTXZLOTP-QQRIFFKXSA-N COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C=C)C1C[C@@H]1N[C@H](CC2=C1NC1=C2C=CC=C1)C(O)=O spark 5.0 ['Carboline alkaloids'] ['Tryptophan alkaloids'] ['Alkaloids'] acid-fast +WXUOSNJWDJOHGW-XNTDXEJSSA-N COC1=CC(OC\C=C(/C)CCC=C(C)C)=C2C=CC(=O)OC2=C1 spark 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +XJUDJFVOICLOMY-SFHVURJKSA-N CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 spark 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KBEFFXBSHFUQLT-KRWDZBQOSA-N CC(C)=CCC1=C(O)C=C2O[C@@H](CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1 spark 4.5 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KMTCVZXAGOPUQT-TUKIKUTGSA-N CC(C)[C@@H]1C[C@@]2(C)C(C=CC(=O)[C@@]2(C)O)=CC1=O spark 4.0 ['Eremophilane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +SYIJAIGFXDMIRQ-LICLKQGHSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC3=C(C(O)=CC=C3O)C2=O)C(CC=C(C)C)=C1O spark 4.0 5.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] acid-fast +MUDSDYNRBDKLGK-UHFFFAOYSA-N CC1=CC=NC2=CC=CC=C12 spark 5.0 4.0 ['Pyridine alkaloids', 'Quinoline alkaloids'] ['Tryptophan alkaloids', 'Nicotinic acid alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +PIBJADPEZQHMQS-FRVJLOGJSA-N C[C@H]1[C@@H](C)[C@@H](O[C@@H]1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 spark 5.0 4.5 ['Furanoid lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-negative +RJCFRLFHBXKBFX-UXMHPJDPSA-N [H][C@]1(O[C@]1([H])[C@@]1([H])CC=CC(=O)O1)\C=C\[C@@H](OC(C)=O)[C@H](C)OC(C)=O spark 4.0 [] [] [] gram-positive +LQVFHCHIXRGDGH-RZNTYIFUSA-N COC1=C(C\C=C(\C)COC(=O)C=C(C)C)C2=C(C=CC(=O)O2)C=C1 spark 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +JPYGOHCLYFCCCJ-ONEGZZNKSA-N NCCCCNC(=O)\C=C\C1=CC2=C(OCO2)C=C1O spark 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +SHMAAIYBDQDVBH-SNAWJCMRSA-N CN(CCCCN)C(=O)\C=C\C1=CC2=C(OCO2)C=C1O spark 5.0 5.0 ['Polyamines'] ['Ornithine alkaloids'] ['Alkaloids'] gram-positive +PSZDOEIIIJFCFE-OSQDELBUSA-N [H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C spark 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +XMIIGOLPHOKFCH-UHFFFAOYSA-N OC(=O)CCc1ccccc1 spark 4.0 [] [] ['Shikimates and Phenylpropanoids'] gram-positive +YOSRLTNUOCHBEA-XFBOPQPKSA-N [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O spark 5.0 4.5 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +IUCHKMAZAWJNBJ-WCRNPEFQSA-N [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)C3CC[C@@]12C)C(O)=O spark 5.0 4.5 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +VWDLOXMZIGUBKM-WGNOMOHASA-N [H][C@@]12CC[C@H]([C@H](C)\C=C\[C@@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O spark 4.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +NPJICTMALKLTFW-NTTGOJBQSA-N [H][C@@]12CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O spark 4.0 ['Stigmastane steroids'] ['Steroids'] ['Terpenoids'] acid-fast +ZTPREOZSGQRIKM-NFQFAKNOSA-N CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)OC1 spark 6.0 [] [] [] gram-negative +QZLQSBLSAHBNNO-VOGUMGOBSA-N [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(=O)OC1O[C@H](C)[C@H](OC(=O)CCOC(=O)CC(C)O)[C@H](O[C@@H]2[C@@H](O)COC(O)[C@H]2O)[C@H]1OC1O[C@@H](C)[C@H](OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O spark 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +XZKIWMBXEHXZKB-PIHNRNRBSA-N CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)C2C1)C(O)=O spark 5.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-negative +NFZYDZXHKFHPGA-QQHDHSITSA-N [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O spark 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +UCAZGSKLTXIWNX-BZPQVHPASA-N [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4C5=C[C@@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)[C@@]1(C)CCC(=O)C2(C)C spark 5.0 4.0 ['Ursane and Taraxastane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +YYPNJNDODFVZLE-UHFFFAOYSA-N CC(C)=CC(O)=O spark 4.0 ['Branched fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +UOZZAMWODZQSOA-UHFFFAOYSA-N CCCCCCCCCCCC(O)CC(=O)OC spark 4.0 ['Hydroxy fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] acid-fast +HJXMNVQARNZTEE-UHFFFAOYSA-N CCCCC1OC(=O)C2=CC=CC=C12 spark 4.0 ['Phthalide derivatives'] ['Cyclic polyketides'] ['Polyketides'] acid-fast +SPQIFYGJYQZMOT-DECQCQTCSA-N [H][C@@]1([C@@H](C)CCC=C(C)C)[C@@H](C[C@@H](C)C2=C(O)C(O)=C(C=C12)C(O)=O)OC(C)=O spark 4.0 ['Serrulatane and Biflorane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +VYQXIUVIYICVCM-UHFFFAOYSA-N COC1=CC(CCC2=CC(O)=CC=C2)=CC(O)=C1 spark 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WCAMADNGWUBZMH-CDORBJOZSA-N [H][C@@]1(C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2OC(=O)[C@]1([H])[C@]1([H])C(=O)OC2=CC(O)=CC(O)=C2[C@@]1([H])C1=CC=C(O)C=C1 spark 5.5 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +KVQNZHBGJXIMPI-FHGNATFXSA-N C[C@H]1CC2=C(C=C(O)C(O)=C2)[C@@H]([C@H]1C)C1=CC=C(O)C=C1 spark 5.0 4.5 5.0 ['Arylnaphthalene and aryltetralin lignans'] ['Lignans'] ['Shikimates and Phenylpropanoids'] gram-positive +AFDANKUHSLVEBJ-BENTYHEHSA-N O[C@@H]1[C@H](Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)cc3)c(O)cc(O)c2C1=O)c1ccc(O)cc1 spark 4.0 4.0 ['Dihydroflavonols', 'Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +KTUZIFKFUYYLAM-BQYQJAHWSA-N COC1=C(O)C(O)=CC(O)=C1C(=O)\C=C\C1=CC=CC=C1 spark 4.0 ['Chalcones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PVFGJHYLIHMCQD-UHFFFAOYSA-N OC1=CC=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1 spark 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +HGBRLHMRONPXNS-SMHQJORMSA-N [H][C@@]1([C@@H](C)CCC=C(C)C)[C@@H](C[C@@H](C)C2=C(OC(C)=O)C(O)=C(C=C12)C(O)=O)OC(C)=O spark 4.0 ['Serrulatane and Biflorane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +CFFZDZCDUFSOFZ-UHFFFAOYSA-N OC(=O)CC1=CC(O)=C(O)C=C1 spark 5.0 ['Simple phenolic acids'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +LJFBYGPHKHZLQD-KPKJPENVSA-N CC(C)=CCC1=C2OC(C)(CCC2=C(O)C(C(O)=O)=C1C)\C=C\C=C(C)C spark 5.0 [] ['Diterpenoids', 'Meroterpenoids'] ['Polyketides', 'Terpenoids'] gram-positive +SUBZWRYOAOVYOC-UHFFFAOYSA-N COC1=C(O)C2=C3C(=C1)C(=O)OC1=C(OC)C(O)=CC(C(=O)O2)=C31 spark 5.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-positive +WZPJBVWIDHOZAY-UHFFFAOYSA-N CC1=C(C(=O)C2=C(C=CC=C2O)C1=O)C1=C(C)C(=O)C2=C(C(O)=CC=C2)C1=O spark 6.0 ['Bisnaphthalenes', 'Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] acid-fast +RKFCDGOVCBYSEW-AUUKWEANSA-N COC1=C(OC)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C1OC)C(=O)O2 spark 4.0 4.0 ['Isocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-positive +LXEQIOGTMDLLEC-UHFFFAOYSA-N COc1cc2c3c(oc(=O)c4cc(O)c(OC)c(oc2=O)c34)c1OC spark 4.0 [] ['Coumarins'] ['Shikimates and Phenylpropanoids'] gram-negative +FLVBOVQKMCPBFE-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC(C(C)C)C(OC(=O)C(C)C)C(O)=O spark 5.0 ['Fatty acid estolides', 'Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +MDZKJHQSJHYOHJ-KRGADYIYSA-N [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O spark 5.0 4.5 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +KGLVYONNJLOYTL-UHFFFAOYSA-N COC1=CC=C2C(CCC3=C2C(C=C)=C(C)C(O)=C3)=C1C spark 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +ZCHJDPZFFPJKEN-UHFFFAOYSA-N CCCCCCC=CCC=CC(O)COC(=O)CCCC spark 4.0 ['Wax monoesters'] ['Fatty esters'] ['Fatty acids'] gram-positive +GCDBEYOJCZLKMC-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +HDVUBRRNIVPYSO-UHFFFAOYSA-N COC1=C(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C=C3O)C=C(C(O)=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O spark 4.0 ['Flavones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] acid-fast +RDVNGNVGNNWVTM-OQLLNIDSSA-N CC(C)C(=O)C1=C(O)C=C(O)C=C1OC\C=C(/C)CCC=C(C)C spark 5.0 ['Prenylated,geranylated phloroglucinols'] ['Phloroglucinols'] ['Polyketides'] gram-positive +YPGQBVBJFQCVKA-CLEBYIFHSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C=C(\C=C/C2=CC=CC=C2)C=C1O spark 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +WTWZFOPHJSERHR-XDHOZWIPSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C=C(CCC2=CC=CC=C2)C=C1O spark 5.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +VMUNAKQXJLHODT-VAWYXSNFSA-N CCCCCCCCCC\C=C\C=O spark 5.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] gram-negative +MBDOYVRWFFCFHM-SNAWJCMRSA-N CCC\C=C\C=O spark 4.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] gram-negative +SSNZFFBDIMUILS-ZHACJKMWSA-N CCCCCCCCC\C=C\C=O spark 5.0 ['Fatty aldehydes'] ['Fatty acyls'] ['Fatty acids'] gram-negative +UAMAHWUELDAAIA-LDADJPATSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C=C(CCC2=CC=CC=C2)C(C(O)=O)=C1O spark 4.0 [] ['Meroterpenoids'] ['Shikimates and Phenylpropanoids', 'Terpenoids'] gram-positive +VVHDHCGEHCXYBO-PZNHHNOZSA-N [H][C@@]12CC[C@]3(C)C(CC[C@]4([H])[C@@]5([H])[C@@H](CC[C@@]5(CC[C@@]34C(O)=O)C(O)=O)C(=C)CO)[C@@]1(C)C=CC2(C)C spark 5.0 ['Abeolupane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +GAZZRJRXHPFALY-AJZBHTJISA-N [H][C@@]12C[C@H](O)[C@H]([C@H](C)N(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)NC(=O)C=C(C)C spark 4.0 ['Pregnane steroids', 'Steroidal alkaloids'] ['Steroids', 'Pseudoalkaloids'] ['Alkaloids', 'Terpenoids'] gram-positive +GTHOWGOSTDPQHD-UHFFFAOYSA-N CCCCC=CCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O spark 4.0 ['Aromatic polyketides with side chains'] ['Aromatic polyketides'] ['Polyketides'] gram-negative +SXHSRMMHMDZHGC-UHFFFAOYSA-N CCCCC1=C(O)C(=O)C=C(O)C1=O spark 5.0 4.0 [] ['Aromatic polyketides'] ['Polyketides'] gram-positive +UVBGFBUSDXGMFH-UHFFFAOYSA-N CC(=O)OC1=CC(OC(C)=O)=C(OC(C)=O)C=C1C1=CC=CC=C1 spark 4.0 ['p-Terphenyls'] ['Terphenyls'] ['Shikimates and Phenylpropanoids'] gram-positive +HAXFWIACAGNFHA-UHFFFAOYSA-N S(SC1=NC=CC=C1)C1=NC=CC=C1 spark 5.5 ['Pyridine alkaloids'] ['Nicotinic acid alkaloids'] ['Alkaloids'] gram-positive +MZCFHXFKOQBSQU-UHFFFAOYSA-N CC#CC#CC1=CC=C(S1)C#CC(O)CO spark 4.0 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +BKJRDGKANUDLGJ-UHFFFAOYSA-N CC(C)=CCC1=C(CCC2=CC=C(O)C=C2)C=C(O)C=C1O spark 4.5 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +PQQITYGQJLPDFC-RKQHYHRCSA-N OC[C@H]1O[C@@H](OCCC2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O spark 5.0 ['Phenylethanoids'] ['Phenylethanoids (C6-C2)'] ['Shikimates and Phenylpropanoids'] gram-positive +PSOLWKCBNWNCAJ-OYKVQYDMSA-N CC(C)(O)C(O)CC1=C2O[C@@H](CC(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C1=CC=C(O)C=C1 spark 4.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +BYVWXQRJRYELNP-UHFFFAOYSA-N OC1C(=O)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1 spark 4.0 ['Dihydroflavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-negative +UQHZAFUJJGHXQS-DFQKUXNPSA-N [H][C@@]12CC=C(C=O)[C@H](C=O)[C@@]1(C)[C@@H](CCC2(C)C)OC(=O)\C=C\C1=CC=C(OC)C=C1 spark 5.0 ['Drimane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +XIGBBPQAXHSVSN-UHFFFAOYSA-N CCCCCCCCCC1=CC(=O)C2=C(C=CC=C2)N1C spark 4.0 ['Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +JWKBGGZMJGQAIK-FPLPWBNLSA-N CCCCC\C=C/CCCCC1=CC(=O)C2=CC=CC=C2N1C spark 4.5 ['Acridone alkaloids', 'Quinoline alkaloids'] ['Tryptophan alkaloids', 'Anthranilic acid alkaloids'] ['Alkaloids'] gram-positive +VVLRJDUQPQAVKK-UHFFFAOYSA-N COC1=C(OC)C(O)=C2C=C3C=CC=CC3N(C)C2C1=O spark 4.0 [] [] ['Alkaloids'] gram-negative +LXBIFEVIBLOUGU-UHFFFAOYSA-N OCC1NCC(O)C(O)C1O spark 5.0 ['Aminosugars'] ['Aminosugars and aminoglycosides'] ['Carbohydrates'] gram-positive +QTJMEOTZOQLEAJ-RQUSPXKASA-N [H][C@]12N3CCC[C@]1(CC(=O)N1C4=CC=CC=C4C(CC3)=C21)[C@H](C)O spark 4.0 ['Aspidosperma type'] ['Tryptophan alkaloids'] ['Alkaloids'] gram-negative +SXDKYOVWGOOECF-BOGNHTPXSA-N [H][C@@]12CC(C)(C)[C@@H](OC(=O)C(C)=CC)[C@H](OC(=O)C(C)=CC)[C@@]11CO[C@@]22CC[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO[C@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@H]1OC(C)=O spark 4.0 4.0 ['Oleanane triterpenoids'] ['Triterpenoids'] ['Terpenoids'] gram-positive +LVSCWEDTMWAASP-KXAOQFNBSA-N [H][C@]12CCC=C(C)[C@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@@H]1O spark 5.0 ['Colensane and Clerodane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +JIXPRNKLOIEGFI-APSKQVOWSA-N [H][C@]12CC=C(CO)C3C1[C@@H](CC[C@]23C)C(C)C spark 5.0 ['Copaane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] gram-positive +BBVCKSCJFIQZGY-ONGXEEELSA-N C[C@H](O)[C@@H](O)C#CC#CC1=CC=CS1 spark 4.5 4.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +BBVCKSCJFIQZGY-KOLCDFICSA-N C[C@@H](O)[C@@H](O)C#CC#CC1=CC=CS1 spark 5.0 5.0 ['Fatty alcohols'] ['Fatty acyls'] ['Fatty acids'] gram-positive +MMMJOLFAYHLDBI-IHWYPQMZSA-N C\C=C/C#CC#CC1=CC=C(S1)C(O)CCl spark 5.0 4.0 ['Fatty alcohols', 'Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-positive +RANBJQUPXLJZJB-UHFFFAOYSA-N CC1=C(O)C=C2C=CC3=C(C)C(O)=CC4=C3C2=C1CC4 spark 4.0 ['Phenanthrenes'] ['Phenanthrenoids'] ['Shikimates and Phenylpropanoids'] gram-positive +SIYGDHCRSSTGRT-UHFFFAOYSA-N OC1=CC2=C(C=C1O)C(=O)C1=C(O2)C=CC=C1O spark 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +QVQLOWQNIFSVLU-UHFFFAOYSA-N OC1=CC=CC2=C1C(=O)C1=C(O2)C(O)=C(O)C=C1 spark 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +JBNKTXYEKUFEOC-ROIAZGEESA-N [H][C@]12CC\C(C)=C\C[C@@](C)(O)\C(C)=C\[C@](C)(O)C(=O)\C(C)=C\[C@@]1([H])C2(C)C spark 4.0 ['Casbane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +WWPVHYAQKNVDPL-LICLKQGHSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C(CC=C(C)C)=C(O)C2=C1OC1=C(C(O)=CC=C1O)C2=O spark 4.5 4.0 ['Plant xanthones'] ['Xanthones'] ['Shikimates and Phenylpropanoids'] gram-positive +WAHXORIORLCMGZ-UHFFFAOYSA-N COC1=C(O)C=CC2=C1C(=O)C1=CC=C(O)C(O)=C1C2=O spark 5.0 ['Anthraquinones and anthrones'] ['Polycyclic aromatic polyketides'] ['Polyketides'] gram-positive +SQMQRLRAIPUESJ-KHPPLWFESA-N CCCC\C=C/CCCCCCCCCCCCCC1=C(OC(C)=O)C(OC(C)=O)C(C)=C(OC(C)=O)C1OC(C)=O spark 5.0 [] [] [] gram-positive +QJYNZEYHSMRWBK-NIKIMHBISA-N Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 spark 4.0 ['Gallotannins'] ['Phenolic acids (C6-C1)'] ['Shikimates and Phenylpropanoids'] gram-negative +NZGWDASTMWDZIW-MRVPVSSYSA-N C[C@@H]1CCC(=C(C)C)C(=O)C1 spark 4.0 ['Menthane monoterpenoids', 'Monocyclic monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-negative +VSOWYQKWYNXLHK-XXALCBQTSA-N C\C(CO)=C/CC1=C(O)C=C2O[C@@H](CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1 spark 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IMIXFUXOSFSXPC-XRHWURSXSA-N [H][C@@]1([C@@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1)C1=C2O[C@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 spark 6.0 5.0 ['Flavanones'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +IGNLHLUMHMZVOL-LBPRGKRZSA-N COC1=CC2=C(C=C1O)C(=O)C1=C(O[C@@H](C1)C(C)=C)C2=O spark 5.0 ['Naphthoquinones'] ['Naphthalenes'] ['Polyketides'] gram-positive +WMVZWQGPWJACOP-HTQZYQBOSA-N [H][C@@]12CC=C(CO)C(=O)[C@]1([H])C2(C)C spark 5.0 4.0 ['Carane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +VTTQLJSVWSAULH-FFIJXKSSSA-N CC\C=C\CC\C=C\CC\C=C\CC\C=C\CCCCCCCCCCCCC(=O)OC spark 5.0 4.0 ['Unsaturated fatty acids'] ['Fatty Acids and Conjugates'] ['Fatty acids'] gram-positive +YVTIJENVJOJYDS-AATRIKPKSA-N CCCC\C=C\C#CC#CCCCCCCC(O)=O spark 5.5 ['Hydrocarbons'] ['Fatty acyls'] ['Fatty acids'] gram-negative +RLGHFVLWYYVMQZ-BZYZDCJZSA-N O=C1O[C@H](CC=C1)\C=C\c1ccccc1 spark 5.0 ['Kavalactones and derivatives'] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] acid-fast +MBJDYYPZJXVUHJ-UHFFFAOYSA-N COC(=O)C=C(C)CCC=C(C)CCC(O)C(C)(C)O spark 4.0 ['Farnesane sesquiterpenoids'] ['Sesquiterpenoids'] ['Terpenoids'] acid-fast +BKLAIYZBALVMQV-SFYZADRCSA-N CC1(C)[C@@H]2CCC(=C[C@H]12)C(O)=O spark 5.0 4.0 ['Carane monoterpenoids'] ['Monoterpenoids'] ['Terpenoids'] gram-positive +LLQJCQPOMJOCDA-BLBXNVQISA-N CC(=O)O[C@H](COC(=O)C1=CC=CC=C1)C1OC(=O)C=C[C@H]1OC(C)=O spark 5.0 [] ['Styrylpyrones'] ['Shikimates and Phenylpropanoids'] gram-positive +OMNJRQNCWHCCBZ-UHFFFAOYSA-N CC(=O)OC1CCC2(C)C(CCC(C)=CC(O)=O)C(=C)CCC2C1(C)C spark 4.0 ['Labdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +FSOGIJPGPZWNGO-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C(O)=C(CC=C(C)C)C(O)=C12 spark 5.0 ['Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +ZZRRSYITGMMRPP-UHFFFAOYSA-N CCC(C)C(=O)C1=C2OC(=O)C=C(C3=CC=CC=C3)C2=C(O)C(CC=C(C)C)=C1O spark 5.0 ['Furocoumarins', 'Simple coumarins'] ['Coumarins'] ['Shikimates and Phenylpropanoids'] acid-fast +JFQBNOIJWROZGE-VQQNVAMZSA-N [H][C@]12CCC(=C)C(CC\C(C)=C\C(O)=O)[C@]1(C)CCCC2(C)C spark 5.0 ['Labdane diterpenoids', 'Norlabdane diterpenoids'] ['Diterpenoids'] ['Terpenoids'] gram-positive +DAWSYIQAGQMLFS-SFHVURJKSA-N [H][C@]1(CC(=O)C2=C(O)C=C(O)C(CC=C(C)C)=C2O1)C1=CC=CC=C1 spark 5.0 ['Flavanones', 'Pyranocoumarins'] ['Coumarins', 'Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive +HSTZMXCBWJGKHG-CUYWLFDKSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O spark 4.0 ['Monomeric stilbenes'] ['Stilbenoids'] ['Shikimates and Phenylpropanoids'] gram-negative +DVGGLGXQSFURLP-VWMSDXGPSA-N O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O spark 4.0 ['Flavonols'] ['Flavonoids'] ['Shikimates and Phenylpropanoids'] gram-positive diff --git a/models/rdkit_xgboost.pickle.dat b/models/rdkit_xgboost.pickle.dat new file mode 100644 index 0000000..e6a7bd1 Binary files /dev/null and b/models/rdkit_xgboost.pickle.dat differ diff --git a/models/rdkit_xgboost_params.json b/models/rdkit_xgboost_params.json new file mode 100644 index 0000000..dcb682d --- /dev/null +++ b/models/rdkit_xgboost_params.json @@ -0,0 +1,5 @@ +{ + "colsample_bytree": 0.6418147842843125, + "learning_rate": 0.05397195465959913, + "max_depth": 10 +} \ No newline at end of file